# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GS0145-4
_database_code_depnum_ccdc_archive 'CCDC 2332329'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C22 H24 Au O2 P, 0,5(C4 H8 O)'
_chemical_formula_sum            'C24 H28 Au O2.50 P'
_chemical_formula_weight         584.4

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.7586(7)
_cell_length_b                   19.2635(7)
_cell_length_c                   14.1296(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4289.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5501
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_T_max  0.7476

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_number            45422
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.426
_diffrn_reflns_theta_max         28.761
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             5542
_reflns_number_gt                4147
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+2.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5542
_refine_ls_number_parameters     285
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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_
_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 0.2986(2) 0.61750(18) 0.3694(2) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.2433(2) 0.58964(17) 0.3000(2) 0.0219(7) Uani 1 1 d . . . . .
C3 C 0.2268(2) 0.62663(17) 0.2146(2) 0.0224(7) Uani 1 1 d . . . . .
C4 C 0.1692(2) 0.60193(19) 0.1505(3) 0.0284(8) Uani 1 1 d . . . . .
H4 H 0.157287 0.62773 0.094749 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1273(2) 0.5383(2) 0.1668(3) 0.0325(9) Uani 1 1 d . . . . .
H5 H 0.087077 0.521557 0.122282 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1447(2) 0.50048(18) 0.2471(3) 0.0298(8) Uani 1 1 d . . . . .
H6 H 0.117394 0.45707 0.256534 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2025(2) 0.52516(18) 0.3157(2) 0.0245(7) Uani 1 1 d . . . . .
C8 C 0.2209(2) 0.48878(18) 0.4008(3) 0.0323(9) Uani 1 1 d . . . . .
H8 H 0.194578 0.445299 0.41274 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2758(2) 0.5157(2) 0.4651(3) 0.0351(9) Uani 1 1 d . . . . .
H9 H 0.287904 0.490378 0.521254 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3153(2) 0.58051(19) 0.4500(2) 0.0293(8) Uani 1 1 d . . . . .
H10 H 0.353478 0.598512 0.495879 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2173(2) 0.77726(18) 0.1762(2) 0.0298(8) Uani 1 1 d . . . . .
H11 H 0.187621 0.766049 0.115559 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1509(3) 0.7851(2) 0.2531(3) 0.0504(11) Uani 1 1 d . . . . .
H12A H 0.17849 0.798901 0.312337 0.076 Uiso 1 1 calc R U . . .
H12B H 0.121555 0.740759 0.262212 0.076 Uiso 1 1 calc R U . . .
H12C H 0.109792 0.820715 0.234407 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2676(3) 0.8438(2) 0.1621(3) 0.0534(13) Uani 1 1 d . . . . .
H13A H 0.228512 0.882205 0.148924 0.08 Uiso 1 1 calc R U . . .
H13B H 0.306633 0.8381 0.108661 0.08 Uiso 1 1 calc R U . . .
H13C H 0.300069 0.854091 0.219563 0.08 Uiso 1 1 calc R U . . .
C14 C 0.3666(2) 0.6967(2) 0.1116(2) 0.0315(9) Uani 1 1 d . . . . .
H14 H 0.403433 0.738954 0.113496 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4228(2) 0.6340(3) 0.1290(3) 0.0441(11) Uani 1 1 d . . . . .
H15A H 0.388504 0.591615 0.125622 0.066 Uiso 1 1 calc R U . . .
H15B H 0.448673 0.63762 0.191886 0.066 Uiso 1 1 calc R U . . .
H15C H 0.467451 0.632244 0.08082 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3250(3) 0.6937(3) 0.0136(3) 0.0458(11) Uani 1 1 d . . . . .
H16A H 0.369066 0.689835 -0.035049 0.069 Uiso 1 1 calc R U . . .
H16B H 0.291922 0.736082 0.003031 0.069 Uiso 1 1 calc R U . . .
H16C H 0.287398 0.653254 0.010169 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4472(2) 0.82382(18) 0.4160(2) 0.0244(7) Uani 1 1 d . . . . .
C18 C 0.4930(2) 0.8846(2) 0.4257(3) 0.0349(9) Uani 1 1 d . . . . .
H18 H 0.492608 0.918013 0.376242 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5397(2) 0.8972(2) 0.5076(3) 0.0388(9) Uani 1 1 d . . . . .
H19 H 0.570879 0.93919 0.513813 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5409(2) 0.8491(2) 0.5795(3) 0.0378(9) Uani 1 1 d . . . . .
H20 H 0.573005 0.857934 0.635079 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4954(2) 0.7879(2) 0.5712(2) 0.0304(8) Uani 1 1 d . . . . .
H21 H 0.496272 0.754992 0.621213 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4483(2) 0.77449(17) 0.4894(2) 0.0243(7) Uani 1 1 d . . . . .
C24 C 0.5113(8) 0.4498(6) 0.3073(8) 0.060(2) Uani 0.5 1 d D U P A -1
H24A H 0.516627 0.399952 0.32314 0.072 Uiso 0.5 1 calc R U P A -1
H24B H 0.527646 0.478003 0.362964 0.072 Uiso 0.5 1 calc R U P A -1
C23 C 0.4232(13) 0.467(2) 0.2743(17) 0.060(3) Uani 0.5 1 d D U P A -1
H23A H 0.380945 0.438134 0.307748 0.073 Uiso 0.5 1 calc R U P A -1
H23B H 0.410301 0.51661 0.287092 0.073 Uiso 0.5 1 calc R U P A -1
O3 O 0.4206(5) 0.4539(4) 0.1755(5) 0.0642(18) Uani 0.5 1 d D U P A -1
C26 C 0.5058(7) 0.4459(7) 0.1429(8) 0.065(2) Uani 0.5 1 d D U P A -1
H26A H 0.515402 0.474833 0.08595 0.078 Uiso 0.5 1 calc R U P A -1
H26B H 0.516925 0.396828 0.126188 0.078 Uiso 0.5 1 calc R U P A -1
C25 C 0.5637(13) 0.468(2) 0.2214(17) 0.061(3) Uani 0.5 1 d D U P A -1
H25A H 0.575397 0.518904 0.218535 0.073 Uiso 0.5 1 calc R U P A -1
H25B H 0.618019 0.442639 0.220155 0.073 Uiso 0.5 1 calc R U P A -1
O1 O 0.40109(16) 0.80953(13) 0.33709(16) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.40372(15) 0.71477(13) 0.47919(15) 0.0260(5) Uani 1 1 d . . . . .
P1 P 0.28726(6) 0.70522(5) 0.20545(6) 0.02246(18) Uani 1 1 d . . . . .
Au1 Au 0.34909(2) 0.71286(2) 0.34953(2) 0.02143(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C10 1.369(4) . ?
C1 C2 1.417(5) . ?
C1 Au1 2.021(3) . ?
C2 C7 1.416(5) . ?
C2 C3 1.425(4) . ?
C3 C4 1.368(5) . ?
C3 P1 1.794(3) . ?
C4 C5 1.410(5) . ?
C4 H4 0.95 . ?
C5 C6 1.376(5) . ?
C5 H5 0.95 . ?
C6 C7 1.412(5) . ?
C6 H6 0.95 . ?
C7 C8 1.422(5) . ?
C8 C9 1.357(5) . ?
C8 H8 0.95 . ?
C9 C10 1.412(5) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.515(5) . ?
C11 C13 1.521(5) . ?
C11 P1 1.820(4) . ?
C11 H11 1 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.519(6) . ?
C14 C16 1.532(5) . ?
C14 P1 1.830(4) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 O1 1.358(4) . ?
C17 C18 1.383(5) . ?
C17 C22 1.408(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.95 . ?
C19 C20 1.375(5) . ?
C19 H19 0.95 . ?
C20 C21 1.384(5) . ?
C20 H20 0.95 . ?
C21 C22 1.397(5) . ?
C21 H21 0.95 . ?
C22 O2 1.356(4) . ?
C24 C23 1.502(15) . ?
C24 C25 1.51(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C23 O3 1.42(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
O3 C26 1.428(13) . ?
C26 C25 1.500(15) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
O1 Au1 2.042(2) . ?
O2 Au1 2.025(2) . ?
P1 Au1 2.2617(8) . ?

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
C10 C1 C2 119.8(3) . . ?
C10 C1 Au1 120.9(3) . . ?
C2 C1 Au1 119.4(2) . . ?
C7 C2 C1 120.2(3) . . ?
C7 C2 C3 119.2(3) . . ?
C1 C2 C3 120.6(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 P1 126.7(3) . . ?
C2 C3 P1 112.7(2) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 123.1(3) . . ?
C2 C7 C8 118.1(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C1 C10 C9 120.1(3) . . ?
C1 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C13 111.7(4) . . ?
C12 C11 P1 109.4(3) . . ?
C13 C11 P1 110.9(3) . . ?
C12 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
P1 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 111.5(3) . . ?
C15 C14 P1 110.6(3) . . ?
C16 C14 P1 111.5(3) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
P1 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 122.2(3) . . ?
O1 C17 C22 118.4(3) . . ?
C18 C17 C22 119.4(3) . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
O2 C22 C21 121.4(3) . . ?
O2 C22 C17 119.2(3) . . ?
C21 C22 C17 119.4(3) . . ?
C23 C24 C25 101.7(11) . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
O3 C23 C24 106.9(15) . . ?
O3 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O3 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
C23 O3 C26 108.0(12) . . ?
O3 C26 C25 107.6(14) . . ?
O3 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
O3 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C26 C25 C24 101.1(13) . . ?
C26 C25 H25A 111.5 . . ?
C24 C25 H25A 111.5 . . ?
C26 C25 H25B 111.6 . . ?
C24 C25 H25B 111.6 . . ?
H25A C25 H25B 109.4 . . ?
C17 O1 Au1 109.2(2) . . ?
C22 O2 Au1 109.42(19) . . ?
C3 P1 C11 109.75(16) . . ?
C3 P1 C14 109.88(16) . . ?
C11 P1 C14 108.51(17) . . ?
C3 P1 Au1 102.63(11) . . ?
C11 P1 Au1 114.56(12) . . ?
C14 P1 Au1 111.35(12) . . ?
C1 Au1 O2 93.34(11) . . ?
C1 Au1 O1 176.94(11) . . ?
O2 Au1 O1 83.72(9) . . ?
C1 Au1 P1 84.05(9) . . ?
O2 Au1 P1 177.28(7) . . ?
O1 Au1 P1 98.90(7) . . ?


# start Validation Reply Form
_vrf_PLAT910_GS0145-4            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE:Theta min = 3.43 deg. The theta value of missing reflections 
is below 3.34 deg. These reflections are therefore excluded.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FL429
_database_code_depnum_ccdc_archive 'CCDC 2332333'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H64 Au B9 N4 O2 P2, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C32.50 H65 Au B9 Cl N4 O2 P2'
_chemical_formula_weight         935.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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'

_cell_length_a                   11.279(4)
_cell_length_b                   13.765(3)
_cell_length_c                   29.733(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.479(14)
_cell_angle_gamma                90
_cell_volume                     4602(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.35

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_number            51568
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.784
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             8416
_reflns_number_gt                7282
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+56.4663P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8416
_refine_ls_number_parameters     645
_refine_ls_number_restraints     557
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.071
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.17
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.284
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.148

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.55268(3) 0.65466(3) 0.38059(2) 0.03966(14) Uani 1 1 d . . . . .
C1 C 0.4266(8) 0.8688(6) 0.3951(3) 0.039(2) Uani 1 1 d D . . . .
C2 C 0.3430(8) 0.8192(6) 0.3564(3) 0.038(2) Uani 1 1 d D . . . .
B1 B 0.4366(12) 0.9116(9) 0.3399(4) 0.034(3) Uani 0.762(19) 1 d D . P A 1
H1 H 0.513965 0.902728 0.318874 0.04 Uiso 0.762(19) 1 calc R U P A 1
B10 B 0.2773(16) 0.848(3) 0.4049(9) 0.034(3) Uani 0.238(19) 1 d D . P A 2
H10 H 0.244189 0.793374 0.428848 0.04 Uiso 0.238(19) 1 calc R U P A 2
B2 B 0.3520(13) 0.9388(10) 0.4285(5) 0.061(4) Uani 1 1 d . . . . .
H2 H 0.380627 0.945462 0.465286 0.073 Uiso 1 1 calc R U . A 2
B3 B 0.1960(14) 0.9371(10) 0.4058(5) 0.062(4) Uani 1 1 d . . . . .
H3 H 0.119076 0.948467 0.426891 0.074 Uiso 1 1 calc R U . A 2
B4 B 0.2001(11) 0.8505(10) 0.3588(4) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.126803 0.797987 0.348898 0.06 Uiso 1 1 calc R U . A 2
B5 B 0.4405(12) 0.9917(8) 0.3864(4) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.521557 1.036628 0.39556 0.061 Uiso 1 1 calc R U . A 1
B6 B 0.2927(13) 1.0335(10) 0.3925(5) 0.058(4) Uani 1 1 d . . . . .
H6 H 0.276608 1.108112 0.405753 0.07 Uiso 1 1 calc R U . . .
B7 B 0.1963(12) 0.9753(9) 0.3486(4) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.114182 1.010066 0.332202 0.061 Uiso 1 1 calc R U . . .
B8 B 0.2859(11) 0.9028(8) 0.3168(4) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.264785 0.889165 0.279937 0.053 Uiso 1 1 calc R U . A 1
B9 B 0.3441(11) 1.0172(9) 0.3367(4) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.359298 1.079692 0.313764 0.061 Uiso 1 1 calc R U . A 1
C3 C 0.7395(13) 0.8834(12) 0.4584(5) 0.091(5) Uani 1 1 d . . . . .
H3A H 0.826565 0.872857 0.460335 0.109 Uiso 1 1 calc R U . . .
H3B H 0.724274 0.952591 0.465032 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6848(11) 0.8211(10) 0.4910(4) 0.067(4) Uani 1 1 d . . . . .
H4A H 0.720369 0.79989 0.519271 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7533(10) 0.8645(9) 0.3724(5) 0.065(3) Uani 1 1 d . . . . .
H5A H 0.700144 0.840802 0.346184 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8640(14) 0.7995(13) 0.3759(8) 0.135(9) Uani 1 1 d . . . . .
H6A H 0.847405 0.740364 0.392715 0.203 Uiso 1 1 calc R U . . .
H6B H 0.930397 0.834526 0.391775 0.203 Uiso 1 1 calc R U . . .
H6C H 0.884899 0.781966 0.345607 0.203 Uiso 1 1 calc R U . . .
C7 C 0.7888(14) 0.9680(10) 0.3619(6) 0.096(5) Uani 1 1 d . . . . .
H7A H 0.83851 0.994426 0.387547 0.145 Uiso 1 1 calc R U . . .
H7B H 0.71718 1.007957 0.356525 0.145 Uiso 1 1 calc R U . . .
H7C H 0.833539 0.968377 0.334978 0.145 Uiso 1 1 calc R U . . .
C8 C 0.4786(12) 0.7439(8) 0.4972(4) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.403327 0.737881 0.47724 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4485(13) 0.8011(10) 0.5389(4) 0.074(4) Uani 1 1 d . . . . .
H9A H 0.51994 0.807335 0.559705 0.111 Uiso 1 1 calc R U . . .
H9B H 0.386647 0.766769 0.553995 0.111 Uiso 1 1 calc R U . . .
H9C H 0.419747 0.865892 0.529787 0.111 Uiso 1 1 calc R U . . .
C10 C 0.5195(19) 0.6410(10) 0.5095(6) 0.108(7) Uani 1 1 d . . . . .
H10A H 0.539429 0.606747 0.48218 0.162 Uiso 1 1 calc R U . . .
H10B H 0.455484 0.606307 0.523157 0.162 Uiso 1 1 calc R U . . .
H10C H 0.58978 0.64388 0.530988 0.162 Uiso 1 1 calc R U . . .
C19 C 0.7185(9) 0.5076(7) 0.4071(3) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.8108(10) 0.4560(8) 0.4293(4) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.860723 0.487129 0.452165 0.065 Uiso 1 1 calc R U . . .
C22 C 0.7565(10) 0.3168(8) 0.3842(4) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.771403 0.25132 0.376337 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6601(10) 0.3661(7) 0.3608(4) 0.048(3) Uani 1 1 d . . . . .
C24 C 0.6417(9) 0.4641(7) 0.3729(3) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.8315(10) 0.3603(8) 0.4188(4) 0.051(3) Uani 1 1 d D . . . .
C25 C 0.9350(16) 0.3018(14) 0.4434(7) 0.077(4) Uani 0.642(13) 1 d D U P B 1
C26 C 1.0141(19) 0.3669(15) 0.4776(8) 0.080(4) Uani 0.642(13) 1 d D U P B 1
H26A H 1.085936 0.331059 0.48827 0.12 Uiso 0.642(13) 1 calc R U P B 1
H26B H 0.968856 0.383557 0.503395 0.12 Uiso 0.642(13) 1 calc R U P B 1
H26C H 1.036611 0.426604 0.462469 0.12 Uiso 0.642(13) 1 calc R U P B 1
C27 C 0.8836(19) 0.2171(16) 0.4698(8) 0.087(5) Uani 0.642(13) 1 d D U P B 1
H27A H 0.846345 0.169766 0.448442 0.131 Uiso 0.642(13) 1 calc R U P B 1
H27B H 0.824028 0.242084 0.489071 0.131 Uiso 0.642(13) 1 calc R U P B 1
H27C H 0.947832 0.185486 0.488474 0.131 Uiso 0.642(13) 1 calc R U P B 1
C28 C 1.0215(19) 0.2646(18) 0.4115(8) 0.086(5) Uani 0.642(13) 1 d D U P B 1
H28A H 0.981077 0.218665 0.390297 0.129 Uiso 0.642(13) 1 calc R U P B 1
H28B H 1.08754 0.231676 0.428659 0.129 Uiso 0.642(13) 1 calc R U P B 1
H28C H 1.052369 0.319159 0.394758 0.129 Uiso 0.642(13) 1 calc R U P B 1
C25' C 0.930(2) 0.297(2) 0.4431(10) 0.079(4) Uani 0.358(13) 1 d D U P B 2
C26' C 1.053(2) 0.346(3) 0.4360(15) 0.086(5) Uani 0.358(13) 1 d D U P B 2
H26D H 1.117928 0.302288 0.446948 0.129 Uiso 0.358(13) 1 calc R U P B 2
H26E H 1.060238 0.407321 0.452755 0.129 Uiso 0.358(13) 1 calc R U P B 2
H26F H 1.059014 0.358862 0.403796 0.129 Uiso 0.358(13) 1 calc R U P B 2
C27' C 0.906(3) 0.295(3) 0.4933(10) 0.084(5) Uani 0.358(13) 1 d D U P B 2
H27D H 0.835068 0.255967 0.497157 0.125 Uiso 0.358(13) 1 calc R U P B 2
H27E H 0.892343 0.361898 0.503619 0.125 Uiso 0.358(13) 1 calc R U P B 2
H27F H 0.974342 0.267476 0.510992 0.125 Uiso 0.358(13) 1 calc R U P B 2
C28' C 0.938(3) 0.196(2) 0.4244(13) 0.084(5) Uani 0.358(13) 1 d D U P B 2
H28D H 0.874359 0.15639 0.435211 0.125 Uiso 0.358(13) 1 calc R U P B 2
H28E H 1.01536 0.167972 0.434421 0.125 Uiso 0.358(13) 1 calc R U P B 2
H28F H 0.929731 0.199069 0.391375 0.125 Uiso 0.358(13) 1 calc R U P B 2
C29 C 0.5775(12) 0.3147(8) 0.3239(5) 0.062(3) Uani 1 1 d . . . . .
C30 C 0.4482(12) 0.3179(10) 0.3366(6) 0.083(4) Uani 1 1 d . . . . .
H30A H 0.39697 0.28462 0.313289 0.125 Uiso 1 1 calc R U . . .
H30B H 0.422767 0.385638 0.338846 0.125 Uiso 1 1 calc R U . . .
H30C H 0.442394 0.285373 0.365643 0.125 Uiso 1 1 calc R U . . .
C31 C 0.5898(16) 0.3652(10) 0.2786(5) 0.091(5) Uani 1 1 d . . . . .
H31A H 0.673087 0.36326 0.271367 0.136 Uiso 1 1 calc R U . . .
H31B H 0.563977 0.433003 0.280453 0.136 Uiso 1 1 calc R U . . .
H31C H 0.540182 0.331774 0.254854 0.136 Uiso 1 1 calc R U . . .
C32 C 0.6095(13) 0.2075(9) 0.3183(5) 0.080(4) Uani 1 1 d . . . . .
H32A H 0.695629 0.201223 0.316846 0.12 Uiso 1 1 calc R U . . .
H32B H 0.568604 0.18239 0.290429 0.12 Uiso 1 1 calc R U . . .
H32C H 0.584681 0.170372 0.344095 0.12 Uiso 1 1 calc R U . . .
Cl1 Cl 0.887(4) 0.638(2) 0.2906(13) 0.121(7) Uani 0.21 1 d D U P C 1
C33 C 0.830(7) 0.524(3) 0.293(4) 0.113(6) Uani 0.21 1 d D U P C 1
H33C H 0.802859 0.513012 0.323522 0.136 Uiso 0.21 1 calc R U P C 1
H33D H 0.760428 0.518293 0.270961 0.136 Uiso 0.21 1 calc R U P C 1
Cl2 Cl 0.930(3) 0.437(2) 0.2823(11) 0.129(6) Uani 0.21 1 d D U P C 1
Cl1' Cl 0.857(2) 0.6432(16) 0.3060(7) 0.104(5) Uani 0.29 1 d D U P D 2
C33' C 0.852(6) 0.520(3) 0.302(2) 0.111(5) Uani 0.29 1 d D U P D 2
H33A H 0.891365 0.492115 0.330484 0.133 Uiso 0.29 1 calc R U P D 2
H33B H 0.768241 0.498742 0.300161 0.133 Uiso 0.29 1 calc R U P D 2
Cl2' Cl 0.919(2) 0.4740(13) 0.2579(6) 0.110(5) Uani 0.29 1 d D U P D 2
N1 N 0.6863(7) 0.8579(6) 0.4125(3) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.5640(8) 0.7976(6) 0.4714(3) 0.047(2) Uani 1 1 d . . . . .
O1 O 0.7014(6) 0.6032(5) 0.4183(2) 0.0481(18) Uani 1 1 d . . . . .
O2 O 0.5537(6) 0.5180(5) 0.3518(2) 0.0466(17) Uani 1 1 d . . . . .
P1 P 0.5583(2) 0.80137(18) 0.41600(8) 0.0373(6) Uani 1 1 d . . . . .
P2 P 0.3802(2) 0.69769(18) 0.34004(8) 0.0371(6) Uani 1 1 d D . . . .
N3 N 0.3738(15) 0.6783(13) 0.2852(4) 0.052(2) Uani 0.712(15) 1 d D U P E 1
N4 N 0.2730(16) 0.6222(14) 0.3495(5) 0.057(2) Uani 0.712(15) 1 d D U P E 1
C11 C 0.3141(15) 0.5846(13) 0.2747(6) 0.060(3) Uani 0.712(15) 1 d D U P E 1
H11A H 0.266777 0.588653 0.245251 0.072 Uiso 0.712(15) 1 calc R U P E 1
H11B H 0.374129 0.532522 0.272771 0.072 Uiso 0.712(15) 1 calc R U P E 1
C12 C 0.2364(17) 0.5624(13) 0.3105(6) 0.061(3) Uani 0.712(15) 1 d D U P E 1
H12A H 0.152621 0.576571 0.300063 0.073 Uiso 0.712(15) 1 calc R U P E 1
H12B H 0.24268 0.492761 0.318585 0.073 Uiso 0.712(15) 1 calc R U P E 1
C13 C 0.4555(16) 0.7188(13) 0.2544(5) 0.058(3) Uani 0.712(15) 1 d D U P E 1
H13 H 0.493357 0.777964 0.268772 0.069 Uiso 0.712(15) 1 calc R U P E 1
C14 C 0.3866(19) 0.7494(14) 0.2101(5) 0.071(4) Uani 0.712(15) 1 d D U P E 1
H14A H 0.357731 0.691456 0.193489 0.106 Uiso 0.712(15) 1 calc R U P E 1
H14B H 0.439179 0.786354 0.191659 0.106 Uiso 0.712(15) 1 calc R U P E 1
H14C H 0.318787 0.790069 0.216744 0.106 Uiso 0.712(15) 1 calc R U P E 1
C15 C 0.5523(17) 0.6498(16) 0.2438(7) 0.070(4) Uani 0.712(15) 1 d D U P E 1
H15A H 0.583023 0.616685 0.271474 0.106 Uiso 0.712(15) 1 calc R U P E 1
H15B H 0.616811 0.68599 0.231192 0.106 Uiso 0.712(15) 1 calc R U P E 1
H15C H 0.52039 0.601654 0.22179 0.106 Uiso 0.712(15) 1 calc R U P E 1
C16 C 0.2287(14) 0.6033(12) 0.3947(6) 0.060(3) Uani 0.712(15) 1 d D U P E 1
H16 H 0.248181 0.656346 0.416994 0.072 Uiso 0.712(15) 1 calc R U P E 1
C17 C 0.2767(19) 0.5005(15) 0.4109(8) 0.079(5) Uani 0.712(15) 1 d D U P E 1
H17A H 0.230955 0.449513 0.394423 0.118 Uiso 0.712(15) 1 calc R U P E 1
H17B H 0.268293 0.493397 0.44333 0.118 Uiso 0.712(15) 1 calc R U P E 1
H17C H 0.360824 0.494666 0.40518 0.118 Uiso 0.712(15) 1 calc R U P E 1
C18 C 0.0872(15) 0.5840(15) 0.3851(8) 0.075(5) Uani 0.712(15) 1 d D U P E 1
H18A H 0.048194 0.643557 0.373518 0.113 Uiso 0.712(15) 1 calc R U P E 1
H18B H 0.053797 0.564712 0.413182 0.113 Uiso 0.712(15) 1 calc R U P E 1
H18C H 0.074095 0.532008 0.362707 0.113 Uiso 0.712(15) 1 calc R U P E 1
N3' N 0.397(3) 0.690(3) 0.2855(6) 0.056(3) Uani 0.288(15) 1 d D U P E 2
N4' N 0.267(4) 0.621(3) 0.3401(8) 0.059(3) Uani 0.288(15) 1 d D U P E 2
C11' C 0.299(3) 0.636(3) 0.2616(9) 0.058(3) Uani 0.288(15) 1 d D U P E 2
H11C H 0.24184 0.681026 0.245646 0.07 Uiso 0.288(15) 1 calc R U P E 2
H11D H 0.330121 0.591501 0.239029 0.07 Uiso 0.288(15) 1 calc R U P E 2
C12' C 0.239(4) 0.580(3) 0.2947(10) 0.060(3) Uani 0.288(15) 1 d D U P E 2
H12C H 0.266119 0.511208 0.294316 0.072 Uiso 0.288(15) 1 calc R U P E 2
H12D H 0.152229 0.580882 0.287119 0.072 Uiso 0.288(15) 1 calc R U P E 2
C13' C 0.497(3) 0.727(3) 0.2628(10) 0.059(3) Uani 0.288(15) 1 d D U P E 2
H13' H 0.53679 0.776609 0.283649 0.071 Uiso 0.288(15) 1 calc R U P E 2
C14' C 0.459(4) 0.781(3) 0.2189(11) 0.066(6) Uani 0.288(15) 1 d D U P E 2
H14D H 0.450278 0.734548 0.193981 0.098 Uiso 0.288(15) 1 calc R U P E 2
H14E H 0.519806 0.829327 0.21278 0.098 Uiso 0.288(15) 1 calc R U P E 2
H14F H 0.383158 0.813987 0.221994 0.098 Uiso 0.288(15) 1 calc R U P E 2
C15' C 0.591(4) 0.655(4) 0.2538(16) 0.066(6) Uani 0.288(15) 1 d D U P E 2
H15D H 0.652128 0.654507 0.27899 0.099 Uiso 0.288(15) 1 calc R U P E 2
H15E H 0.626315 0.671948 0.225914 0.099 Uiso 0.288(15) 1 calc R U P E 2
H15F H 0.554608 0.590035 0.250687 0.099 Uiso 0.288(15) 1 calc R U P E 2
C16' C 0.221(3) 0.577(3) 0.3793(11) 0.063(3) Uani 0.288(15) 1 d D U P E 2
H16' H 0.188875 0.514738 0.36547 0.076 Uiso 0.288(15) 1 calc R U P E 2
C17' C 0.299(4) 0.535(3) 0.4199(15) 0.061(6) Uani 0.288(15) 1 d D U P E 2
H17D H 0.348287 0.482258 0.409548 0.092 Uiso 0.288(15) 1 calc R U P E 2
H17E H 0.24739 0.509723 0.442326 0.092 Uiso 0.288(15) 1 calc R U P E 2
H17F H 0.349624 0.58643 0.43348 0.092 Uiso 0.288(15) 1 calc R U P E 2
C18' C 0.105(3) 0.617(3) 0.3991(16) 0.065(6) Uani 0.288(15) 1 d D U P E 2
H18D H 0.12602 0.649076 0.428094 0.097 Uiso 0.288(15) 1 calc R U P E 2
H18E H 0.05003 0.563262 0.403645 0.097 Uiso 0.288(15) 1 calc R U P E 2
H18F H 0.066187 0.664023 0.377978 0.097 Uiso 0.288(15) 1 calc R U P E 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.067(6) . ?
Au1 O1 2.068(6) . ?
Au1 P1 2.276(2) . ?
Au1 P2 2.285(2) . ?
C1 C2 1.584(12) . ?
C1 B2 1.660(15) . ?
C1 B5 1.721(14) . ?
C1 B1 1.755(14) . ?
C1 B10 1.755(14) . ?
C1 P1 1.819(9) . ?
C2 B4 1.675(15) . ?
C2 B10 1.72(2) . ?
C2 B8 1.734(13) . ?
C2 B1 1.748(15) . ?
C2 P2 1.801(9) . ?
B1 B5 1.764(18) . ?
B1 B9 1.786(17) . ?
B1 B8 1.786(17) . ?
B1 H1 1.12 . ?
B10 B3 1.53(4) . ?
B10 B4 1.56(3) . ?
B10 B2 1.63(3) . ?
B10 H10 1.12 . ?
B2 B6 1.784(18) . ?
B2 B5 1.81(2) . ?
B2 B3 1.83(2) . ?
B2 H2 1.12 . ?
B3 B7 1.780(19) . ?
B3 B6 1.78(2) . ?
B3 B4 1.840(19) . ?
B3 H3 1.12 . ?
B4 B7 1.744(18) . ?
B4 B8 1.790(19) . ?
B4 H4 1.12 . ?
B5 B6 1.786(19) . ?
B5 B9 1.797(16) . ?
B5 H5 1.12 . ?
B6 B9 1.81(2) . ?
B6 B7 1.818(18) . ?
B6 H6 1.12 . ?
B7 B8 1.749(19) . ?
B7 B9 1.825(19) . ?
B7 H7 1.12 . ?
B8 B9 1.788(17) . ?
B8 H8 1.12 . ?
B9 H9 1.12 . ?
C3 C4 1.46(2) . ?
C3 N1 1.489(16) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N2 1.474(13) . ?
C4 H4A 0.95 . ?
C5 N1 1.465(15) . ?
C5 C7 1.518(18) . ?
C5 C6 1.533(17) . ?
C5 H5A 1 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N2 1.475(15) . ?
C8 C10 1.525(17) . ?
C8 C9 1.530(17) . ?
C8 H8A 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C19 O1 1.374(12) . ?
C19 C20 1.384(14) . ?
C19 C24 1.416(14) . ?
C20 C21 1.378(15) . ?
C20 H20 0.95 . ?
C22 C21 1.412(16) . ?
C22 C23 1.418(15) . ?
C22 H22 0.95 . ?
C23 C24 1.417(13) . ?
C23 C29 1.552(17) . ?
C24 O2 1.354(11) . ?
C21 C25' 1.55(2) . ?
C21 C25 1.554(17) . ?
C25 C28 1.50(3) . ?
C25 C27 1.54(3) . ?
C25 C26 1.58(3) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C25' C28' 1.50(3) . ?
C25' C27' 1.54(3) . ?
C25' C26' 1.57(3) . ?
C26' H26D 0.98 . ?
C26' H26E 0.98 . ?
C26' H26F 0.98 . ?
C27' H27D 0.98 . ?
C27' H27E 0.98 . ?
C27' H27F 0.98 . ?
C28' H28D 0.98 . ?
C28' H28E 0.98 . ?
C28' H28F 0.98 . ?
C29 C32 1.531(16) . ?
C29 C30 1.534(19) . ?
C29 C31 1.535(19) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
Cl1 C33 1.70(3) . ?
C33 Cl2 1.69(3) . ?
C33 H33C 0.99 . ?
C33 H33D 0.99 . ?
Cl1' C33' 1.70(3) . ?
C33' Cl2' 1.69(3) . ?
C33' H33A 0.99 . ?
C33' H33B 0.99 . ?
N1 P1 1.651(9) . ?
N2 P1 1.646(9) . ?
P2 N4 1.636(11) . ?
P2 N3 1.649(11) . ?
P2 N3' 1.651(16) . ?
P2 N4' 1.652(17) . ?
N3 C13 1.459(18) . ?
N3 C11 1.478(19) . ?
N4 C12 1.457(17) . ?
N4 C16 1.490(19) . ?
C11 C12 1.46(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C15 1.50(2) . ?
C13 C14 1.54(2) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.58(2) . ?
C16 C18 1.62(2) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
N3' C13' 1.46(2) . ?
N3' C11' 1.47(2) . ?
N4' C16' 1.45(2) . ?
N4' C12' 1.48(2) . ?
C11' C12' 1.45(3) . ?
C11' H11C 0.99 . ?
C11' H11D 0.99 . ?
C12' H12C 0.99 . ?
C12' H12D 0.99 . ?
C13' C15' 1.49(2) . ?
C13' C14' 1.53(3) . ?
C13' H13' 1 . ?
C14' H14D 0.98 . ?
C14' H14E 0.98 . ?
C14' H14F 0.98 . ?
C15' H15D 0.98 . ?
C15' H15E 0.98 . ?
C15' H15F 0.98 . ?
C16' C17' 1.54(2) . ?
C16' C18' 1.58(2) . ?
C16' H16' 1 . ?
C17' H17D 0.98 . ?
C17' H17E 0.98 . ?
C17' H17F 0.98 . ?
C18' H18D 0.98 . ?
C18' H18E 0.98 . ?
C18' H18F 0.98 . ?

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
O2 Au1 O1 83.2(2) . . ?
O2 Au1 P1 176.51(19) . . ?
O1 Au1 P1 93.52(19) . . ?
O2 Au1 P2 92.84(19) . . ?
O1 Au1 P2 174.6(2) . . ?
P1 Au1 P2 90.33(9) . . ?
C2 C1 B2 112.5(8) . . ?
C2 C1 B5 111.7(7) . . ?
B2 C1 B5 64.9(8) . . ?
C2 C1 B1 62.9(6) . . ?
B2 C1 B1 115.9(8) . . ?
B5 C1 B1 61.0(7) . . ?
C2 C1 B10 61.7(8) . . ?
B2 C1 B10 57.1(13) . . ?
B5 C1 B10 106.5(15) . . ?
C2 C1 P1 116.9(6) . . ?
B2 C1 P1 122.0(7) . . ?
B5 C1 P1 118.2(7) . . ?
B1 C1 P1 112.4(7) . . ?
B10 C1 P1 129.0(13) . . ?
C1 C2 B4 112.2(8) . . ?
C1 C2 B10 64.1(6) . . ?
B4 C2 B10 54.9(10) . . ?
C1 C2 B8 112.1(7) . . ?
B4 C2 B8 63.3(7) . . ?
B10 C2 B8 104.7(14) . . ?
C1 C2 B1 63.4(5) . . ?
B4 C2 B1 115.4(8) . . ?
B8 C2 B1 61.7(6) . . ?
C1 C2 P2 117.3(6) . . ?
B4 C2 P2 119.7(7) . . ?
B10 C2 P2 124.5(15) . . ?
B8 C2 P2 121.0(7) . . ?
B1 C2 P2 116.2(7) . . ?
C2 B1 C1 53.8(5) . . ?
C2 B1 B5 102.4(9) . . ?
C1 B1 B5 58.5(6) . . ?
C2 B1 B9 104.1(9) . . ?
C1 B1 B9 104.1(9) . . ?
B5 B1 B9 60.8(7) . . ?
C2 B1 B8 58.8(6) . . ?
C1 B1 B8 102.0(9) . . ?
B5 B1 B8 108.0(10) . . ?
B9 B1 B8 60.1(7) . . ?
C2 B1 H1 126.2 . . ?
C1 B1 H1 126.5 . . ?
B5 B1 H1 122.2 . . ?
B9 B1 H1 122.4 . . ?
B8 B1 H1 122.5 . . ?
B3 B10 B4 72.9(16) . . ?
B3 B10 B2 70.8(18) . . ?
B4 B10 B2 126(3) . . ?
B3 B10 C2 120(2) . . ?
B4 B10 C2 61.2(11) . . ?
B2 B10 C2 107.2(14) . . ?
B3 B10 C1 117(2) . . ?
B4 B10 C1 109.1(15) . . ?
B2 B10 C1 58.5(10) . . ?
C2 B10 C1 54.2(6) . . ?
B3 B10 H10 107.3 . . ?
B4 B10 H10 112.3 . . ?
B2 B10 H10 115.3 . . ?
C2 B10 H10 124.4 . . ?
C1 B10 H10 125.9 . . ?
B10 B2 C1 64.4(9) . . ?
B10 B2 B6 98.3(15) . . ?
C1 B2 B6 104.4(9) . . ?
B10 B2 B5 107.7(12) . . ?
C1 B2 B5 59.2(7) . . ?
B6 B2 B5 59.5(8) . . ?
B10 B2 B3 52.0(13) . . ?
C1 B2 B3 106.8(9) . . ?
B6 B2 B3 59.0(8) . . ?
B5 B2 B3 108.4(9) . . ?
B10 B2 H2 125.6 . . ?
C1 B2 H2 120.7 . . ?
B6 B2 H2 126.3 . . ?
B5 B2 H2 120.6 . . ?
B3 B2 H2 123.7 . . ?
B10 B3 B7 100.0(14) . . ?
B10 B3 B6 102.4(14) . . ?
B7 B3 B6 61.4(8) . . ?
B10 B3 B2 57.2(11) . . ?
B7 B3 B2 105.9(10) . . ?
B6 B3 B2 59.1(8) . . ?
B10 B3 B4 54.4(11) . . ?
B7 B3 B4 57.6(7) . . ?
B6 B3 B4 105.2(10) . . ?
B2 B3 B4 101.9(8) . . ?
B10 B3 H3 127.7 . . ?
B7 B3 H3 123.6 . . ?
B6 B3 H3 122.3 . . ?
B2 B3 H3 123.7 . . ?
B4 B3 H3 125.6 . . ?
B10 B4 C2 63.9(9) . . ?
B10 B4 B7 100.2(17) . . ?
C2 B4 B7 104.8(9) . . ?
B10 B4 B8 109.0(12) . . ?
C2 B4 B8 59.9(6) . . ?
B7 B4 B8 59.3(7) . . ?
B10 B4 B3 52.7(14) . . ?
C2 B4 B3 106.3(9) . . ?
B7 B4 B3 59.5(8) . . ?
B8 B4 B3 108.4(10) . . ?
B10 B4 H4 124.5 . . ?
C2 B4 H4 121 . . ?
B7 B4 H4 125.6 . . ?
B8 B4 H4 120.2 . . ?
B3 B4 H4 123.8 . . ?
C1 B5 B1 60.5(6) . . ?
C1 B5 B6 101.8(9) . . ?
B1 B5 B6 108.3(9) . . ?
C1 B5 B9 105.1(8) . . ?
B1 B5 B9 60.2(7) . . ?
B6 B5 B9 60.7(7) . . ?
C1 B5 B2 55.9(6) . . ?
B1 B5 B2 107.9(9) . . ?
B6 B5 B2 59.4(8) . . ?
B9 B5 B2 108.4(9) . . ?
C1 B5 H5 126 . . ?
B1 B5 H5 120.4 . . ?
B6 B5 H5 123.2 . . ?
B9 B5 H5 121.5 . . ?
B2 B5 H5 122.4 . . ?
B3 B6 B2 61.9(8) . . ?
B3 B6 B5 112.0(9) . . ?
B2 B6 B5 61.1(8) . . ?
B3 B6 B9 110.9(9) . . ?
B2 B6 B9 109.1(9) . . ?
B5 B6 B9 59.9(7) . . ?
B3 B6 B7 59.3(8) . . ?
B2 B6 B7 106.5(9) . . ?
B5 B6 B7 107.2(9) . . ?
B9 B6 B7 60.4(7) . . ?
B3 B6 H6 119 . . ?
B2 B6 H6 121.4 . . ?
B5 B6 H6 120.6 . . ?
B9 B6 H6 120.6 . . ?
B7 B6 H6 123.6 . . ?
B4 B7 B8 61.7(7) . . ?
B4 B7 B3 62.9(7) . . ?
B8 B7 B3 113.1(8) . . ?
B4 B7 B6 107.7(8) . . ?
B8 B7 B6 107.5(9) . . ?
B3 B7 B6 59.4(8) . . ?
B4 B7 B9 109.6(9) . . ?
B8 B7 B9 60.0(7) . . ?
B3 B7 B9 110.4(9) . . ?
B6 B7 B9 59.7(7) . . ?
B4 B7 H7 120.3 . . ?
B8 B7 H7 120.1 . . ?
B3 B7 H7 118.6 . . ?
B6 B7 H7 123.5 . . ?
B9 B7 H7 121.2 . . ?
C2 B8 B7 102.2(8) . . ?
C2 B8 B1 59.5(6) . . ?
B7 B8 B1 109.0(9) . . ?
C2 B8 B9 104.6(7) . . ?
B7 B8 B9 62.1(7) . . ?
B1 B8 B9 60.0(7) . . ?
C2 B8 B4 56.7(6) . . ?
B7 B8 B4 59.0(7) . . ?
B1 B8 B4 108.0(8) . . ?
B9 B8 B4 109.1(9) . . ?
C2 B8 H8 126.3 . . ?
B7 B8 H8 122.5 . . ?
B1 B8 H8 120.7 . . ?
B9 B8 H8 121.1 . . ?
B4 B8 H8 122 . . ?
B1 B9 B8 60.0(7) . . ?
B1 B9 B5 59.0(6) . . ?
B8 B9 B5 106.4(8) . . ?
B1 B9 B6 106.2(8) . . ?
B8 B9 B6 106.0(10) . . ?
B5 B9 B6 59.3(7) . . ?
B1 B9 B7 105.7(9) . . ?
B8 B9 B7 57.9(7) . . ?
B5 B9 B7 106.4(9) . . ?
B6 B9 B7 60.0(8) . . ?
B1 B9 H9 122.8 . . ?
B8 B9 H9 123 . . ?
B5 B9 H9 122.6 . . ?
B6 B9 H9 122.5 . . ?
B7 B9 H9 123.1 . . ?
C4 C3 N1 107.9(10) . . ?
C4 C3 H3A 110.1 . . ?
N1 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 N2 107.0(10) . . ?
C3 C4 H4A 126.5 . . ?
N2 C4 H4A 126.5 . . ?
N1 C5 C7 112.7(11) . . ?
N1 C5 C6 112.1(13) . . ?
C7 C5 C6 109.6(12) . . ?
N1 C5 H5A 107.4 . . ?
C7 C5 H5A 107.4 . . ?
C6 C5 H5A 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C10 113.1(12) . . ?
N2 C8 C9 111.0(10) . . ?
C10 C8 C9 111.5(11) . . ?
N2 C8 H8A 107 . . ?
C10 C8 H8A 107 . . ?
C9 C8 H8A 107 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C19 C20 119.4(9) . . ?
O1 C19 C24 119.2(8) . . ?
C20 C19 C24 121.3(10) . . ?
C21 C20 C19 121.1(11) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C21 C22 C23 123.2(10) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 116.9(10) . . ?
C24 C23 C29 121.5(9) . . ?
C22 C23 C29 121.6(9) . . ?
O2 C24 C19 119.1(8) . . ?
O2 C24 C23 121.3(9) . . ?
C19 C24 C23 119.5(9) . . ?
C20 C21 C22 117.9(10) . . ?
C20 C21 C25' 124.0(15) . . ?
C22 C21 C25' 118.1(14) . . ?
C20 C21 C25 121.5(13) . . ?
C22 C21 C25 120.5(12) . . ?
C28 C25 C27 110.5(18) . . ?
C28 C25 C21 112.3(15) . . ?
C27 C25 C21 109.5(15) . . ?
C28 C25 C26 103.8(17) . . ?
C27 C25 C26 108.6(17) . . ?
C21 C25 C26 112.0(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28' C25' C27' 111(2) . . ?
C28' C25' C21 114(2) . . ?
C27' C25' C21 106.5(19) . . ?
C28' C25' C26' 105(2) . . ?
C27' C25' C26' 111(2) . . ?
C21 C25' C26' 108.1(19) . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25' C27' H27D 109.5 . . ?
C25' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25' C28' H28D 109.5 . . ?
C25' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C25' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C32 C29 C30 106.9(11) . . ?
C32 C29 C31 107.6(12) . . ?
C30 C29 C31 110.8(12) . . ?
C32 C29 C23 112.5(10) . . ?
C30 C29 C23 110.1(11) . . ?
C31 C29 C23 108.8(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl2 C33 Cl1 113(3) . . ?
Cl2 C33 H33C 109 . . ?
Cl1 C33 H33C 109 . . ?
Cl2 C33 H33D 109 . . ?
Cl1 C33 H33D 109 . . ?
H33C C33 H33D 107.8 . . ?
Cl2' C33' Cl1' 114(3) . . ?
Cl2' C33' H33A 108.7 . . ?
Cl1' C33' H33A 108.7 . . ?
Cl2' C33' H33B 108.7 . . ?
Cl1' C33' H33B 108.7 . . ?
H33A C33' H33B 107.6 . . ?
C5 N1 C3 122.4(10) . . ?
C5 N1 P1 126.1(8) . . ?
C3 N1 P1 110.2(9) . . ?
C4 N2 C8 121.8(9) . . ?
C4 N2 P1 110.5(8) . . ?
C8 N2 P1 124.0(7) . . ?
C19 O1 Au1 108.7(6) . . ?
C24 O2 Au1 109.5(6) . . ?
N2 P1 N1 96.4(5) . . ?
N2 P1 C1 109.0(4) . . ?
N1 P1 C1 115.7(4) . . ?
N2 P1 Au1 115.7(3) . . ?
N1 P1 Au1 112.5(3) . . ?
C1 P1 Au1 107.6(3) . . ?
N4 P2 N3 95.3(6) . . ?
N3' P2 N4' 96.1(11) . . ?
N4 P2 C2 110.6(8) . . ?
N3 P2 C2 115.1(8) . . ?
N3' P2 C2 111.9(18) . . ?
N4' P2 C2 113.2(19) . . ?
N4 P2 Au1 110.8(8) . . ?
N3 P2 Au1 116.7(7) . . ?
N3' P2 Au1 110.2(17) . . ?
N4' P2 Au1 117.4(18) . . ?
C2 P2 Au1 107.8(3) . . ?
C13 N3 C11 120.0(12) . . ?
C13 N3 P2 125.3(10) . . ?
C11 N3 P2 109.5(11) . . ?
C12 N4 C16 121.7(12) . . ?
C12 N4 P2 112.9(10) . . ?
C16 N4 P2 124.8(10) . . ?
C12 C11 N3 108.5(12) . . ?
C12 C11 H11A 110 . . ?
N3 C11 H11A 110 . . ?
C12 C11 H11B 110 . . ?
N3 C11 H11B 110 . . ?
H11A C11 H11B 108.4 . . ?
N4 C12 C11 108.3(12) . . ?
N4 C12 H12A 110 . . ?
C11 C12 H12A 110 . . ?
N4 C12 H12B 110 . . ?
C11 C12 H12B 110 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 C15 113.4(13) . . ?
N3 C13 C14 109.9(14) . . ?
C15 C13 C14 108.8(13) . . ?
N3 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
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 . . ?
N4 C16 C17 107.6(14) . . ?
N4 C16 C18 105.4(13) . . ?
C17 C16 C18 102.5(13) . . ?
N4 C16 H16 113.5 . . ?
C17 C16 H16 113.5 . . ?
C18 C16 H16 113.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13' N3' C11' 122.7(19) . . ?
C13' N3' P2 125.6(19) . . ?
C11' N3' P2 111.7(15) . . ?
C16' N4' C12' 120(2) . . ?
C16' N4' P2 126.7(19) . . ?
C12' N4' P2 110.8(15) . . ?
C12' C11' N3' 108(2) . . ?
C12' C11' H11C 110.1 . . ?
N3' C11' H11C 110.1 . . ?
C12' C11' H11D 110.1 . . ?
N3' C11' H11D 110.1 . . ?
H11C C11' H11D 108.4 . . ?
C11' C12' N4' 109.7(18) . . ?
C11' C12' H12C 109.7 . . ?
N4' C12' H12C 109.7 . . ?
C11' C12' H12D 109.7 . . ?
N4' C12' H12D 109.7 . . ?
H12C C12' H12D 108.2 . . ?
N3' C13' C15' 116(2) . . ?
N3' C13' C14' 113(2) . . ?
C15' C13' C14' 109(2) . . ?
N3' C13' H13' 106.2 . . ?
C15' C13' H13' 106.2 . . ?
C14' C13' H13' 106.2 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N4' C16' C17' 125(2) . . ?
N4' C16' C18' 121(2) . . ?
C17' C16' C18' 106(2) . . ?
N4' C16' H16' 99.9 . . ?
C17' C16' H16' 99.9 . . ?
C18' C16' H16' 99.9 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?



# start Validation Reply Form
_vrf_PLAT971_FL429               
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From Au1             3.31 eA-3     ,
RESPONSE: The residual density peak could not be modeled because it does not 
make sense from a chemical point of view.
;

_vrf_PLAT910_FL429               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE:Theta min = 2.78 deg. The theta value of missing reflections 
is below 2.75 deg. These reflections are therefore excluded.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GS0383-1
_database_code_depnum_ccdc_archive 'CCDC 2332331'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C22 H22 Au Cl2 O2 P'
_chemical_formula_sum            'C22 H22 Au Cl2 O2 P'
_chemical_formula_weight         617.24

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7611(7)
_cell_length_b                   14.4997(9)
_cell_length_c                   13.7734(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.291(2)
_cell_angle_gamma                90
_cell_volume                     2126.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9410
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      42.08

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5189
_exptl_absorpt_correction_T_max  0.7483

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_number            145612
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         42.16
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             14871
_reflns_number_gt                13124
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+0.4630P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14871
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0373
_refine_ls_wR_factor_gt          0.0359
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.64650(2) 0.64345(2) 0.42272(2) 0.019310(10) Uani 1 1 d . . . . .
P1 P 0.66064(2) 0.77092(2) 0.51645(2) 0.01918(3) Uani 1 1 d . . . . .
Cl2 Cl 0.89724(4) 0.34141(3) 0.12941(3) 0.04687(8) Uani 1 1 d . . . . .
Cl1 Cl 1.10737(3) 0.49881(2) 0.17247(3) 0.04121(7) Uani 1 1 d . . . . .
O2 O 0.63355(7) 0.53073(5) 0.33349(6) 0.02534(12) Uani 1 1 d . . . . .
C1 C 0.47090(9) 0.63590(6) 0.45656(7) 0.02170(13) Uani 1 1 d . . . . .
O1 O 0.82361(8) 0.65263(5) 0.38706(7) 0.02770(14) Uani 1 1 d . . . . .
C22 C 0.74460(9) 0.51793(6) 0.30121(7) 0.02246(14) Uani 1 1 d . . . . .
C9 C 0.26435(10) 0.56691(8) 0.44106(10) 0.0323(2) Uani 1 1 d . . . . .
H9 H 0.206685 0.522255 0.410905 0.039 Uiso 1 1 calc R U . . .
C2 C 0.43288(8) 0.69988(6) 0.52507(7) 0.02147(13) Uani 1 1 d . . . . .
C7 C 0.31103(9) 0.69435(7) 0.55280(8) 0.02640(16) Uani 1 1 d . . . . .
C10 C 0.38745(10) 0.56976(7) 0.41606(8) 0.02729(16) Uani 1 1 d . . . . .
H10 H 0.412396 0.525988 0.371315 0.033 Uiso 1 1 calc R U . . .
C21 C 0.76545(10) 0.44304(7) 0.24245(7) 0.02663(16) Uani 1 1 d . . . . .
H21 H 0.702295 0.397315 0.227836 0.032 Uiso 1 1 calc R U . . .
C20 C 0.87862(11) 0.43477(7) 0.20490(7) 0.02845(18) Uani 1 1 d . . . . .
C17 C 0.84216(9) 0.58257(6) 0.32722(7) 0.02242(14) Uani 1 1 d . . . . .
C15 C 0.68512(14) 0.96110(8) 0.49842(10) 0.0369(2) Uani 1 1 d . . . . .
H15A H 0.683708 1.014091 0.45411 0.055 Uiso 1 1 calc R U . . .
H15B H 0.766102 0.958874 0.54126 0.055 Uiso 1 1 calc R U . . .
H15C H 0.617347 0.967258 0.538488 0.055 Uiso 1 1 calc R U . . .
C8 C 0.22663(10) 0.62687(9) 0.50749(10) 0.0323(2) Uani 1 1 d . . . . .
H8 H 0.143723 0.623336 0.523349 0.039 Uiso 1 1 calc R U . . .
C14 C 0.66669(11) 0.87227(7) 0.43819(8) 0.02610(16) Uani 1 1 d . . . . .
H14 H 0.740586 0.865077 0.402365 0.031 Uiso 1 1 calc R U . . .
C5 C 0.36541(11) 0.81950(9) 0.66890(9) 0.0321(2) Uani 1 1 d . . . . .
H5 H 0.343303 0.858562 0.719075 0.039 Uiso 1 1 calc R U . . .
C19 C 0.97114(10) 0.50091(7) 0.22620(8) 0.02765(17) Uani 1 1 d . . . . .
C18 C 0.95421(9) 0.57412(7) 0.28858(7) 0.02554(15) Uani 1 1 d . . . . .
H18 H 1.019155 0.61825 0.304726 0.031 Uiso 1 1 calc R U . . .
C6 C 0.28072(10) 0.75605(9) 0.62588(9) 0.0323(2) Uani 1 1 d . . . . .
H6 H 0.199665 0.75322 0.645397 0.039 Uiso 1 1 calc R U . . .
C16 C 0.54889(14) 0.87668(9) 0.36193(10) 0.0369(2) Uani 1 1 d . . . . .
H16A H 0.475027 0.88518 0.395096 0.055 Uiso 1 1 calc R U . . .
H16B H 0.540368 0.819101 0.324296 0.055 Uiso 1 1 calc R U . . .
H16C H 0.555653 0.928595 0.317429 0.055 Uiso 1 1 calc R U . . .
C11 C 0.79237(9) 0.77483(8) 0.61455(8) 0.02803(17) Uani 1 1 d . . . . .
H11 H 0.781144 0.83047 0.655302 0.034 Uiso 1 1 calc R U . . .
C4 C 0.48533(10) 0.82750(8) 0.63946(8) 0.02728(17) Uani 1 1 d . . . . .
H4 H 0.543407 0.872367 0.668598 0.033 Uiso 1 1 calc R U . . .
C3 C 0.51688(8) 0.76913(6) 0.56770(7) 0.02188(13) Uani 1 1 d . . . . .
C12 C 0.91711(11) 0.78577(12) 0.57523(12) 0.0452(3) Uani 1 1 d . . . . .
H12A H 0.98595 0.787035 0.630184 0.068 Uiso 1 1 calc R U . . .
H12B H 0.916519 0.843534 0.538213 0.068 Uiso 1 1 calc R U . . .
H12C H 0.928942 0.733777 0.532032 0.068 Uiso 1 1 calc R U . . .
C13 C 0.79154(17) 0.69075(11) 0.68064(11) 0.0477(3) Uani 1 1 d . . . . .
H13A H 0.817078 0.636173 0.646476 0.072 Uiso 1 1 calc R U . . .
H13B H 0.706746 0.681421 0.696934 0.072 Uiso 1 1 calc R U . . .
H13C H 0.85028 0.700518 0.741061 0.072 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.0134(9) . ?
Au1 O2 2.0377(7) . ?
Au1 O1 2.0399(8) . ?
Au1 P1 2.2469(2) . ?
P1 C3 1.7908(9) . ?
P1 C11 1.8128(10) . ?
P1 C14 1.8292(10) . ?
Cl2 C20 1.7360(10) . ?
Cl1 C19 1.7351(10) . ?
O2 C22 1.3466(12) . ?
C1 C10 1.3758(14) . ?
C1 C2 1.4247(13) . ?
O1 C17 1.3411(11) . ?
C22 C21 1.3917(13) . ?
C22 C17 1.4144(13) . ?
C9 C8 1.3656(19) . ?
C9 C10 1.4166(15) . ?
C9 H9 0.95 . ?
C2 C7 1.4199(13) . ?
C2 C3 1.4203(13) . ?
C7 C8 1.4172(16) . ?
C7 C6 1.4192(16) . ?
C10 H10 0.95 . ?
C21 C20 1.3953(15) . ?
C21 H21 0.95 . ?
C20 C19 1.3831(17) . ?
C17 C18 1.3918(13) . ?
C15 C14 1.5294(16) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C8 H8 0.95 . ?
C14 C16 1.5265(17) . ?
C14 H14 1 . ?
C5 C6 1.3683(18) . ?
C5 C4 1.4122(15) . ?
C5 H5 0.95 . ?
C19 C18 1.3940(14) . ?
C18 H18 0.95 . ?
C6 H6 0.95 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C11 C13 1.522(2) . ?
C11 C12 1.5265(17) . ?
C11 H11 1 . ?
C4 C3 1.3803(13) . ?
C4 H4 0.95 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?

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 O2 96.38(3) . . ?
C1 Au1 O1 179.17(4) . . ?
O2 Au1 O1 83.81(3) . . ?
C1 Au1 P1 84.25(3) . . ?
O2 Au1 P1 177.99(2) . . ?
O1 Au1 P1 95.54(2) . . ?
C3 P1 C11 109.50(5) . . ?
C3 P1 C14 110.49(5) . . ?
C11 P1 C14 108.88(5) . . ?
C3 P1 Au1 102.93(3) . . ?
C11 P1 Au1 115.78(4) . . ?
C14 P1 Au1 109.12(4) . . ?
C22 O2 Au1 108.84(6) . . ?
C10 C1 C2 119.30(9) . . ?
C10 C1 Au1 121.57(7) . . ?
C2 C1 Au1 119.12(7) . . ?
C17 O1 Au1 109.00(6) . . ?
O2 C22 C21 121.65(9) . . ?
O2 C22 C17 119.13(8) . . ?
C21 C22 C17 119.23(9) . . ?
C8 C9 C10 121.53(10) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C7 C2 C3 119.08(9) . . ?
C7 C2 C1 120.40(9) . . ?
C3 C2 C1 120.51(8) . . ?
C8 C7 C6 123.32(10) . . ?
C8 C7 C2 118.59(10) . . ?
C6 C7 C2 118.08(10) . . ?
C1 C10 C9 120.03(10) . . ?
C1 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C22 C21 C20 120.35(10) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C19 C20 C21 120.12(9) . . ?
C19 C20 Cl2 121.74(8) . . ?
C21 C20 Cl2 118.12(9) . . ?
O1 C17 C18 121.03(9) . . ?
O1 C17 C22 119.13(8) . . ?
C18 C17 C22 119.82(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C8 C7 120.07(10) . . ?
C9 C8 H8 120 . . ?
C7 C8 H8 120 . . ?
C16 C14 C15 111.58(10) . . ?
C16 C14 P1 110.03(8) . . ?
C15 C14 P1 111.71(8) . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
P1 C14 H14 107.8 . . ?
C6 C5 C4 120.67(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C20 C19 C18 120.31(9) . . ?
C20 C19 Cl1 121.59(8) . . ?
C18 C19 Cl1 118.03(9) . . ?
C17 C18 C19 120.01(10) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C5 C6 C7 121.61(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C11 C12 112.13(12) . . ?
C13 C11 P1 110.44(9) . . ?
C12 C11 P1 111.83(8) . . ?
C13 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
P1 C11 H11 107.4 . . ?
C3 C4 C5 118.98(10) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C3 C2 121.46(9) . . ?
C4 C3 P1 126.09(8) . . ?
C2 C3 P1 112.44(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GS0486-1
_database_code_depnum_ccdc_archive 'CCDC 2332335'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H45 Au B9 Cl2 N4 P2, C H Cl3'
_chemical_formula_sum            'C19 H46 Au B9 Cl5 N4 P2'
_chemical_formula_weight         864.05

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.4759(13)
_cell_length_b                   17.3049(11)
_cell_length_c                   10.6632(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.725(2)
_cell_angle_gamma                90
_cell_volume                     3505.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      33.81

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_T_max  0.7468

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_number            115453
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         34.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             7561
_reflns_number_gt                6445
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+6.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7561
_refine_ls_number_parameters     194
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.148

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'

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
C2 C 0.7590(3) 0.2627(2) 0.7680(5) 0.0615(12) Uani 1 1 d . . . . .
H2A H 0.794045 0.237181 0.836997 0.074 Uiso 1 1 calc R U . . .
H2B H 0.752094 0.229884 0.690088 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6912(3) 0.2714(2) 0.8088(6) 0.0697(15) Uani 1 1 d . . . . .
H3A H 0.657587 0.230832 0.769008 0.084 Uiso 1 1 calc R U . . .
H3B H 0.698791 0.26708 0.903458 0.084 Uiso 1 1 calc R U . . .
C4 C 0.8590(2) 0.3510(3) 0.7404(6) 0.0661(14) Uani 1 1 d . . . . .
H4 H 0.866079 0.407681 0.729775 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8799(3) 0.3101(5) 0.6284(6) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.869767 0.25476 0.631949 0.13 Uiso 1 1 calc R U . . .
H5B H 0.930385 0.317432 0.633619 0.13 Uiso 1 1 calc R U . . .
H5C H 0.853141 0.331638 0.547281 0.13 Uiso 1 1 calc R U . . .
C6 C 0.9082(3) 0.3260(6) 0.8680(7) 0.111(3) Uani 1 1 d . . . . .
H6A H 0.886745 0.339584 0.939913 0.166 Uiso 1 1 calc R U . . .
H6B H 0.953574 0.35253 0.87788 0.166 Uiso 1 1 calc R U . . .
H6C H 0.91564 0.270005 0.867137 0.166 Uiso 1 1 calc R U . . .
C7 C 0.5945(2) 0.3740(3) 0.7853(5) 0.0517(9) Uani 1 1 d . . . . .
H7 H 0.583039 0.423901 0.737997 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5919(4) 0.3879(5) 0.9212(6) 0.086(2) Uani 1 1 d . . . . .
H8A H 0.60577 0.340764 0.971302 0.13 Uiso 1 1 calc R U . . .
H8B H 0.543978 0.402381 0.926302 0.13 Uiso 1 1 calc R U . . .
H8C H 0.624399 0.429859 0.956069 0.13 Uiso 1 1 calc R U . . .
C9 C 0.5383(3) 0.3156(4) 0.7256(7) 0.0789(18) Uani 1 1 d . . . . .
H9A H 0.540644 0.306278 0.635992 0.118 Uiso 1 1 calc R U . . .
H9B H 0.491716 0.335893 0.728627 0.118 Uiso 1 1 calc R U . . .
H9C H 0.546362 0.266973 0.77376 0.118 Uiso 1 1 calc R U . . .
C10 C 0.9129(6) 0.5 0.2904(13) 0.106(4) Uani 1 2 d S T P . .
H10 H 0.865974 0.5 0.229136 0.127 Uiso 1 2 calc R U P . .
Au1 Au 0.75971(2) 0.5 0.89128(2) 0.02951(6) Uani 1 2 d S T P . .
Cl1 Cl 0.78877(7) 0.59715(5) 1.04961(9) 0.0556(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9318(3) 0.4144(4) 0.3664(8) 0.319(4) Uani 1 1 d . . . . .
Cl3 Cl 0.9836(4) 0.5 0.2112(12) 0.326(5) Uani 1 2 d S T P . .
P1 P 0.72566(4) 0.40567(4) 0.73876(7) 0.02933(14) Uani 1 1 d . . . . .
N1 N 0.78490(16) 0.33895(17) 0.7406(3) 0.0446(7) Uani 1 1 d . . . . .
N2 N 0.66403(16) 0.34791(15) 0.7661(3) 0.0388(6) Uani 1 1 d . . . . .
C1 C 0.6933(2) 0.4549(2) 0.5880(3) 0.0407(4) Uani 1 1 d . U . . .
B4 B 0.5793(3) 0.5 0.3957(5) 0.0401(11) Uani 1 2 d S T P . .
H4A H 0.520803 0.5 0.384611 0.048 Uiso 1 2 calc R U P . .
B3 B 0.6263(2) 0.4182(3) 0.4819(4) 0.0435(5) Uani 1 1 d . U . . .
H3 H 0.591735 0.378373 0.523368 0.052 Uiso 1 1 calc R U . . .
B5 B 0.6408(2) 0.4469(3) 0.3327(4) 0.0449(5) Uani 1 1 d . U . . .
H5 H 0.622051 0.410428 0.245079 0.054 Uiso 1 1 calc R U . . .
B1 B 0.7575(3) 0.5 0.5286(5) 0.0438(5) Uani 1 2 d S TU P . .
H1 H 0.815219 0.500001 0.573306 0.053 Uiso 1 2 calc R U P . .
B2 B 0.7124(2) 0.4158(3) 0.4511(4) 0.0444(4) Uani 1 1 d . U . . .
H2 H 0.741154 0.360487 0.443787 0.053 Uiso 1 1 calc R U . . .
B6 B 0.7226(3) 0.5 0.3520(6) 0.0448(5) Uani 1 2 d S TU P . .
H6 H 0.755928 0.5 0.278699 0.054 Uiso 1 2 calc R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C2 N1 1.465(6) . ?
C2 C3 1.486(8) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N2 1.461(5) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N1 1.459(6) . ?
C4 C5 1.520(8) . ?
C4 C6 1.543(8) . ?
C4 H4 1 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.481(8) . ?
C7 N2 1.484(5) . ?
C7 C9 1.523(7) . ?
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 Cl2 1.690(8) 6_565 ?
C10 Cl2 1.690(8) . ?
C10 Cl3 1.767(15) . ?
C10 H10 1 . ?
Au1 P1 2.2965(7) 6_565 ?
Au1 P1 2.2966(7) . ?
Au1 Cl1 2.3613(8) 6_565 ?
Au1 Cl1 2.3614(8) . ?
P1 N1 1.629(3) . ?
P1 N2 1.637(3) . ?
P1 C1 1.806(4) . ?
C1 C1 1.561(8) 6_565 ?
C1 B3 1.654(5) . ?
C1 B1 1.710(7) . ?
C1 B2 1.722(6) . ?
B4 B5 1.756(7) . ?
B4 B5 1.756(7) 6_565 ?
B4 B3 1.821(6) 6_565 ?
B4 B3 1.821(6) . ?
B4 H4A 1.12 . ?
B3 B5 1.748(6) . ?
B3 B2 1.778(7) . ?
B3 H3 1.12 . ?
B5 B2 1.747(6) . ?
B5 B6 1.811(7) . ?
B5 B5 1.838(10) 6_565 ?
B5 H5 1.12 . ?
B1 B2 1.805(6) 6_565 ?
B1 B2 1.805(6) . ?
B1 B6 1.856(8) . ?
B1 H1 1.12 . ?
B2 B6 1.837(6) . ?
B2 H2 1.12 . ?
B6 H6 1.12 . ?

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
N1 C2 C3 109.5(3) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C2 106.6(4) . . ?
N2 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
N2 C3 H3B 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N1 C4 C5 111.8(4) . . ?
N1 C4 C6 112.4(5) . . ?
C5 C4 C6 109.9(4) . . ?
N1 C4 H4 107.5 . . ?
C5 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N2 114.4(4) . . ?
C8 C7 C9 110.0(5) . . ?
N2 C7 C9 109.5(4) . . ?
C8 C7 H7 107.6 . . ?
N2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
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 . . ?
Cl2 C10 Cl2 122.5(10) 6_565 . ?
Cl2 C10 Cl3 96.8(5) 6_565 . ?
Cl2 C10 Cl3 96.8(5) . . ?
Cl2 C10 H10 112.6 6_565 . ?
Cl2 C10 H10 112.6 . . ?
Cl3 C10 H10 112.6 . . ?
P1 Au1 P1 90.60(4) 6_565 . ?
P1 Au1 Cl1 177.08(4) 6_565 6_565 ?
P1 Au1 Cl1 89.23(3) . 6_565 ?
P1 Au1 Cl1 89.23(3) 6_565 . ?
P1 Au1 Cl1 177.08(4) . . ?
Cl1 Au1 Cl1 90.78(5) 6_565 . ?
N1 P1 N2 96.33(17) . . ?
N1 P1 C1 116.92(18) . . ?
N2 P1 C1 108.69(16) . . ?
N1 P1 Au1 113.70(11) . . ?
N2 P1 Au1 114.62(12) . . ?
C1 P1 Au1 106.55(12) . . ?
C4 N1 C2 120.9(3) . . ?
C4 N1 P1 126.6(3) . . ?
C2 N1 P1 111.5(3) . . ?
C3 N2 C7 120.8(3) . . ?
C3 N2 P1 112.3(3) . . ?
C7 N2 P1 124.5(2) . . ?
C1 C1 B3 112.6(2) 6_565 . ?
C1 C1 B1 62.85(16) 6_565 . ?
B3 C1 B1 116.9(3) . . ?
C1 C1 B2 113.2(2) 6_565 . ?
B3 C1 B2 63.5(3) . . ?
B1 C1 B2 63.5(3) . . ?
C1 C1 P1 118.15(12) 6_565 . ?
B3 C1 P1 119.7(3) . . ?
B1 C1 P1 113.8(3) . . ?
B2 C1 P1 118.1(3) . . ?
B5 B4 B5 63.1(4) . 6_565 ?
B5 B4 B3 106.9(4) . 6_565 ?
B5 B4 B3 58.5(2) 6_565 6_565 ?
B5 B4 B3 58.5(2) . . ?
B5 B4 B3 106.9(4) 6_565 . ?
B3 B4 B3 102.1(4) 6_565 . ?
B5 B4 H4A 136.4 . . ?
B5 B4 H4A 136.4 6_565 . ?
B3 B4 H4A 116.1 6_565 . ?
B3 B4 H4A 116.1 . . ?
C1 B3 B5 104.6(3) . . ?
C1 B3 B2 60.1(2) . . ?
B5 B3 B2 59.4(3) . . ?
C1 B3 B4 106.2(3) . . ?
B5 B3 B4 58.9(3) . . ?
B2 B3 B4 108.3(4) . . ?
C1 B3 H3 114.7 . . ?
B5 B3 H3 140 . . ?
B2 B3 H3 137 . . ?
B4 B3 H3 113.5 . . ?
B2 B5 B3 61.2(3) . . ?
B2 B5 B4 112.8(3) . . ?
B3 B5 B4 62.6(3) . . ?
B2 B5 B6 62.1(3) . . ?
B3 B5 B6 110.8(3) . . ?
B4 B5 B6 110.4(3) . . ?
B2 B5 B5 108.0(2) . 6_565 ?
B3 B5 B5 106.5(2) . 6_565 ?
B4 B5 B5 58.45(19) . 6_565 ?
B6 B5 B5 59.51(18) . 6_565 ?
B2 B5 H5 119.4 . . ?
B3 B5 H5 120.7 . . ?
B4 B5 H5 119.3 . . ?
B6 B5 H5 119.9 . . ?
B5 B5 H5 124.3 6_565 . ?
C1 B1 C1 54.3(3) 6_565 . ?
C1 B1 B2 58.6(2) 6_565 6_565 ?
C1 B1 B2 102.5(4) . 6_565 ?
C1 B1 B2 102.5(4) 6_565 . ?
C1 B1 B2 58.6(2) . . ?
B2 B1 B2 107.7(4) 6_565 . ?
C1 B1 B6 104.0(4) 6_565 . ?
C1 B1 B6 104.0(4) . . ?
B2 B1 B6 60.2(2) 6_565 . ?
B2 B1 B6 60.2(2) . . ?
C1 B1 H1 126.1 6_565 . ?
C1 B1 H1 126.1 . . ?
B2 B1 H1 122.4 6_565 . ?
B2 B1 H1 122.4 . . ?
B6 B1 H1 122.7 . . ?
C1 B2 B5 101.8(3) . . ?
C1 B2 B3 56.4(2) . . ?
B5 B2 B3 59.4(3) . . ?
C1 B2 B1 57.9(3) . . ?
B5 B2 B1 108.2(3) . . ?
B3 B2 B1 106.3(3) . . ?
C1 B2 B6 104.3(3) . . ?
B5 B2 B6 60.6(3) . . ?
B3 B2 B6 108.3(3) . . ?
B1 B2 B6 61.3(3) . . ?
C1 B2 H2 126.9 . . ?
B5 B2 H2 123 . . ?
B3 B2 H2 122.6 . . ?
B1 B2 H2 121.4 . . ?
B6 B2 H2 121.2 . . ?
B5 B6 B5 61.0(4) 6_565 . ?
B5 B6 B2 57.2(2) 6_565 6_565 ?
B5 B6 B2 105.3(4) . 6_565 ?
B5 B6 B2 105.3(4) 6_565 . ?
B5 B6 B2 57.2(2) . . ?
B2 B6 B2 105.0(4) 6_565 . ?
B5 B6 B1 103.4(4) 6_565 . ?
B5 B6 B1 103.4(4) . . ?
B2 B6 B1 58.5(2) 6_565 . ?
B2 B6 B1 58.5(2) . . ?
B5 B6 H6 123.4 6_565 . ?
B5 B6 H6 123.4 . . ?
B2 B6 H6 123.7 6_565 . ?
B2 B6 H6 123.7 . . ?
B1 B6 H6 124.7 . . ?



# END of CIF









####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FL395
_database_code_depnum_ccdc_archive 'CCDC 2332332'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C30 H40 Au O2 P, 0.33(C4 H10 O)'
_chemical_formula_sum            'C31.32 H43.30 Au O2.33 P'
_chemical_formula_weight         685.02

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.7347(9)
_cell_length_b                   28.7347(9)
_cell_length_c                   20.9068(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14949.7(12)
_cell_formula_units_Z            18
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.74

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6189

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_number            127299
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             7640
_reflns_number_gt                6248
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+80.6080P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7640
_refine_ls_number_parameters     388
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.45
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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_
_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 0.58659(2) 0.69359(2) 0.60615(2) 0.03460(6) Uani 1 1 d . . . . .
C1 C 0.61065(19) 0.63218(19) 0.7160(2) 0.0479(10) Uani 1 1 d . . . . .
C2 C 0.65783(17) 0.68043(17) 0.69947(19) 0.0424(9) Uani 1 1 d . . . . .
C3 C 0.65722(16) 0.71409(17) 0.64954(19) 0.0410(9) Uani 1 1 d . . . . .
C4 C 0.70390(18) 0.7581(2) 0.6311(2) 0.0531(11) Uani 1 1 d . . . . .
H4 H 0.703825 0.780181 0.597298 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7527(2) 0.7710(2) 0.6625(3) 0.0664(14) Uani 1 1 d . . . . .
H5 H 0.785246 0.801222 0.648438 0.08 Uiso 1 1 calc R U . . .
C6 C 0.7539(2) 0.7409(2) 0.7124(3) 0.0664(14) Uani 1 1 d . . . . .
H6 H 0.786881 0.751042 0.733557 0.08 Uiso 1 1 calc R U . . .
C7 C 0.70658(19) 0.6951(2) 0.7327(2) 0.0529(11) Uani 1 1 d . . . . .
C8 C 0.7049(2) 0.6620(2) 0.7834(2) 0.0636(14) Uani 1 1 d . . . . .
H8 H 0.736714 0.671348 0.806742 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6582(3) 0.6167(3) 0.7995(3) 0.0683(15) Uani 1 1 d . . . . .
H9 H 0.657986 0.595473 0.834516 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6102(2) 0.6006(2) 0.7652(2) 0.0618(13) Uani 1 1 d . . . . .
H10 H 0.578182 0.568479 0.776134 0.074 Uiso 1 1 calc R U . . .
C11 C 0.49821(19) 0.60652(19) 0.7181(2) 0.0544(12) Uani 1 1 d . . . . .
H11 H 0.490017 0.574371 0.744653 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4475(2) 0.5927(3) 0.6807(3) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.418276 0.585241 0.710647 0.137 Uiso 1 1 calc R U . . .
H12B H 0.43732 0.560969 0.654184 0.137 Uiso 1 1 calc R U . . .
H12C H 0.454131 0.623127 0.653329 0.137 Uiso 1 1 calc R U . . .
C13 C 0.5138(3) 0.6531(2) 0.7639(3) 0.0744(17) Uani 1 1 d . . . . .
H13A H 0.520275 0.684993 0.73979 0.112 Uiso 1 1 calc R U . . .
H13B H 0.54653 0.660636 0.786998 0.112 Uiso 1 1 calc R U . . .
H13C H 0.484586 0.64357 0.794604 0.112 Uiso 1 1 calc R U . . .
C14 C 0.5343(2) 0.56137(19) 0.6129(3) 0.0594(12) Uani 1 1 d . . . . .
H14 H 0.500754 0.55443 0.590223 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5216(3) 0.5112(2) 0.6489(3) 0.0862(19) Uani 1 1 d . . . . .
H15A H 0.507588 0.480723 0.619251 0.129 Uiso 1 1 calc R U . . .
H15B H 0.494625 0.504268 0.681845 0.129 Uiso 1 1 calc R U . . .
H15C H 0.554393 0.51575 0.669254 0.129 Uiso 1 1 calc R U . . .
C16 C 0.5775(3) 0.5740(2) 0.5617(3) 0.0785(17) Uani 1 1 d . . . . .
H16A H 0.611971 0.584958 0.582523 0.118 Uiso 1 1 calc R U . . .
H16B H 0.580896 0.603243 0.53425 0.118 Uiso 1 1 calc R U . . .
H16C H 0.567034 0.541937 0.535615 0.118 Uiso 1 1 calc R U . . .
C17 C 0.52704(15) 0.70770(14) 0.51033(18) 0.0343(8) Uani 1 1 d . . . . .
C18 C 0.48914(15) 0.69877(15) 0.4627(2) 0.0401(9) Uani 1 1 d . . . . .
C19 C 0.50258(18) 0.73896(17) 0.4171(2) 0.0453(9) Uani 1 1 d . . . . .
H19 H 0.476765 0.73375 0.385333 0.054 Uiso 1 1 calc R U . . .
C21 C 0.59010(16) 0.79343(16) 0.46202(19) 0.0401(9) Uani 1 1 d . . . . .
H21 H 0.624441 0.825046 0.461888 0.048 Uiso 1 1 calc R U . . .
C22 C 0.57793(15) 0.75437(15) 0.50809(18) 0.0342(8) Uani 1 1 d . . . . .
C23 C 0.43442(17) 0.64572(18) 0.4617(3) 0.0539(12) Uani 1 1 d . . . . .
C24 C 0.40284(19) 0.6418(2) 0.5223(3) 0.0701(16) Uani 1 1 d . . . . .
H24A H 0.396439 0.672184 0.524056 0.105 Uiso 1 1 calc R U . . .
H24B H 0.423524 0.642491 0.559956 0.105 Uiso 1 1 calc R U . . .
H24C H 0.368346 0.608067 0.521779 0.105 Uiso 1 1 calc R U . . .
C25 C 0.4441(2) 0.59746(18) 0.4585(3) 0.0656(15) Uani 1 1 d . . . . .
H25A H 0.463244 0.596897 0.496979 0.098 Uiso 1 1 calc R U . . .
H25B H 0.465697 0.600894 0.420584 0.098 Uiso 1 1 calc R U . . .
H25C H 0.409498 0.56399 0.455772 0.098 Uiso 1 1 calc R U . . .
C26 C 0.4010(2) 0.6419(2) 0.4030(3) 0.0808(19) Uani 1 1 d . . . . .
H26A H 0.367376 0.607329 0.403242 0.121 Uiso 1 1 calc R U . . .
H26B H 0.421294 0.644736 0.364071 0.121 Uiso 1 1 calc R U . . .
H26C H 0.392859 0.671203 0.403908 0.121 Uiso 1 1 calc R U . . .
C20 C 0.55227(17) 0.78657(17) 0.4159(2) 0.0426(9) Uani 1 1 d D . . . .
C27 C 0.5654(2) 0.8286(2) 0.3634(2) 0.0566(12) Uani 1 1 d D . . . .
C28 C 0.5200(4) 0.8413(4) 0.3568(6) 0.085(3) Uani 0.765(14) 1 d D U P A 1
H28A H 0.528219 0.866995 0.321791 0.128 Uiso 0.765(14) 1 calc R U P A 1
H28B H 0.516275 0.856922 0.396793 0.128 Uiso 0.765(14) 1 calc R U P A 1
H28C H 0.486259 0.808172 0.347476 0.128 Uiso 0.765(14) 1 calc R U P A 1
C29 C 0.5781(6) 0.8102(5) 0.3017(4) 0.092(4) Uani 0.765(14) 1 d D U P A 1
H29A H 0.607861 0.803379 0.308564 0.139 Uiso 0.765(14) 1 calc R U P A 1
H29B H 0.5883 0.838204 0.269085 0.139 Uiso 0.765(14) 1 calc R U P A 1
H29C H 0.546326 0.777137 0.287212 0.139 Uiso 0.765(14) 1 calc R U P A 1
C30 C 0.6157(4) 0.8838(3) 0.3820(4) 0.072(2) Uani 0.765(14) 1 d D U P A 1
H30A H 0.647889 0.880294 0.381622 0.108 Uiso 0.765(14) 1 calc R U P A 1
H30B H 0.610559 0.894257 0.42491 0.108 Uiso 0.765(14) 1 calc R U P A 1
H30C H 0.620001 0.911365 0.351133 0.108 Uiso 0.765(14) 1 calc R U P A 1
C28' C 0.5135(8) 0.8135(11) 0.3236(13) 0.077(6) Uani 0.235(14) 1 d D U P A 2
H28D H 0.501439 0.779225 0.301764 0.116 Uiso 0.235(14) 1 calc R U P A 2
H28E H 0.521419 0.841665 0.291918 0.116 Uiso 0.235(14) 1 calc R U P A 2
H28F H 0.485078 0.810321 0.352419 0.116 Uiso 0.235(14) 1 calc R U P A 2
C29' C 0.6050(12) 0.8252(14) 0.3182(12) 0.067(7) Uani 0.235(14) 1 d D U P A 2
H29D H 0.636909 0.831522 0.342203 0.101 Uiso 0.235(14) 1 calc R U P A 2
H29E H 0.615431 0.852514 0.284725 0.101 Uiso 0.235(14) 1 calc R U P A 2
H29F H 0.588095 0.789466 0.29867 0.101 Uiso 0.235(14) 1 calc R U P A 2
C30' C 0.5841(14) 0.8837(7) 0.3900(11) 0.082(6) Uani 0.235(14) 1 d D U P A 2
H30D H 0.553082 0.886116 0.405066 0.122 Uiso 0.235(14) 1 calc R U P A 2
H30E H 0.602868 0.910673 0.356615 0.122 Uiso 0.235(14) 1 calc R U P A 2
H30F H 0.608697 0.89041 0.425871 0.122 Uiso 0.235(14) 1 calc R U P A 2
O1 O 0.51749(10) 0.67165(11) 0.55768(13) 0.0401(6) Uani 1 1 d . . . . .
O2 O 0.61590(10) 0.76102(10) 0.55189(12) 0.0377(6) Uani 1 1 d . . . . .
P1 P 0.55404(4) 0.61921(4) 0.66648(5) 0.0411(2) Uani 1 1 d . . . . .
C31 C 0.7902(8) 0.9007(10) 0.5473(13) 0.191(11) Uani 0.33 1 d D U P B -1
H31A H 0.771153 0.879823 0.585194 0.286 Uiso 0.33 1 calc R U P B -1
H31B H 0.766589 0.886828 0.509915 0.286 Uiso 0.33 1 calc R U P B -1
H31C H 0.800876 0.938526 0.553941 0.286 Uiso 0.33 1 calc R U P B -1
C32 C 0.8395(7) 0.8961(6) 0.5362(15) 0.189(10) Uani 0.33 1 d D U P B -1
H32A H 0.860702 0.922847 0.502818 0.226 Uiso 0.33 1 calc R U P B -1
H32B H 0.860962 0.908654 0.576062 0.226 Uiso 0.33 1 calc R U P B -1
O3 O 0.8383(6) 0.8512(6) 0.5199(10) 0.196(9) Uani 0.33 1 d D U P B -1
C33 C 0.8819(6) 0.8514(7) 0.4992(15) 0.196(9) Uani 0.33 1 d D U P B -1
H33A H 0.908583 0.86695 0.534195 0.235 Uiso 0.33 1 calc R U P B -1
H33B H 0.896061 0.877551 0.463537 0.235 Uiso 0.33 1 calc R U P B -1
C34 C 0.8829(11) 0.8023(9) 0.4766(14) 0.196(10) Uani 0.33 1 d D U P B -1
H34A H 0.881079 0.800641 0.429757 0.295 Uiso 0.33 1 calc R U P B -1
H34B H 0.852013 0.770067 0.494381 0.295 Uiso 0.33 1 calc R U P B -1
H34C H 0.916218 0.80401 0.490823 0.295 Uiso 0.33 1 calc R U P B -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C3 2.023(4) . ?
Au1 O1 2.028(3) . ?
Au1 O2 2.029(3) . ?
Au1 P1 2.2438(11) . ?
C1 C10 1.368(6) . ?
C1 C2 1.414(6) . ?
C1 P1 1.802(5) . ?
C2 C7 1.425(6) . ?
C2 C3 1.429(6) . ?
C3 C4 1.361(6) . ?
C4 C5 1.419(6) . ?
C4 H4 0.95 . ?
C5 C6 1.368(8) . ?
C5 H5 0.95 . ?
C6 C7 1.403(7) . ?
C6 H6 0.95 . ?
C7 C8 1.409(7) . ?
C8 C9 1.364(8) . ?
C8 H8 0.95 . ?
C9 C10 1.411(7) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C13 1.520(8) . ?
C11 C12 1.521(8) . ?
C11 P1 1.813(5) . ?
C11 H11 1 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.502(7) . ?
C14 C16 1.539(8) . ?
C14 P1 1.843(5) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 O1 1.358(4) . ?
C17 C18 1.401(5) . ?
C17 C22 1.406(5) . ?
C18 C19 1.395(6) . ?
C18 C23 1.549(6) . ?
C19 C20 1.399(6) . ?
C19 H19 0.95 . ?
C21 C22 1.385(5) . ?
C21 C20 1.391(6) . ?
C21 H21 0.95 . ?
C22 O2 1.363(5) . ?
C23 C26 1.528(7) . ?
C23 C24 1.530(8) . ?
C23 C25 1.546(6) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C20 C27 1.534(6) . ?
C27 C30' 1.503(16) . ?
C27 C29 1.506(9) . ?
C27 C29' 1.517(15) . ?
C27 C28 1.527(8) . ?
C27 C28' 1.568(16) . ?
C27 C30 1.570(9) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C28' H28D 0.98 . ?
C28' H28E 0.98 . ?
C28' H28F 0.98 . ?
C29' H29D 0.98 . ?
C29' H29E 0.98 . ?
C29' H29F 0.98 . ?
C30' H30D 0.98 . ?
C30' H30E 0.98 . ?
C30' H30F 0.98 . ?
C31 C32 1.505(9) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 O3 1.320(9) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
O3 C33 1.320(9) . ?
C33 C34 1.505(9) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?

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
C3 Au1 O1 176.34(14) . . ?
C3 Au1 O2 95.48(15) . . ?
O1 Au1 O2 83.81(10) . . ?
C3 Au1 P1 84.54(13) . . ?
O1 Au1 P1 96.18(8) . . ?
O2 Au1 P1 179.74(9) . . ?
C10 C1 C2 121.3(4) . . ?
C10 C1 P1 125.9(4) . . ?
C2 C1 P1 112.7(3) . . ?
C1 C2 C7 119.3(4) . . ?
C1 C2 C3 120.8(4) . . ?
C7 C2 C3 119.9(4) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 Au1 121.5(3) . . ?
C2 C3 Au1 118.7(3) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 123.4(5) . . ?
C6 C7 C2 118.6(5) . . ?
C8 C7 C2 118.0(5) . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C1 C10 C9 118.8(5) . . ?
C1 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C13 C11 C12 112.0(5) . . ?
C13 C11 P1 110.9(3) . . ?
C12 C11 P1 112.5(4) . . ?
C13 C11 H11 107 . . ?
C12 C11 H11 107 . . ?
P1 C11 H11 107 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 110.8(5) . . ?
C15 C14 P1 112.2(4) . . ?
C16 C14 P1 111.2(4) . . ?
C15 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
P1 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 122.4(3) . . ?
O1 C17 C22 118.0(3) . . ?
C18 C17 C22 119.6(4) . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 C23 121.9(4) . . ?
C17 C18 C23 120.3(4) . . ?
C18 C19 C20 123.1(4) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O2 C22 C21 119.6(3) . . ?
O2 C22 C17 119.3(3) . . ?
C21 C22 C17 121.1(4) . . ?
C26 C23 C24 109.4(4) . . ?
C26 C23 C25 106.8(4) . . ?
C24 C23 C25 109.6(4) . . ?
C26 C23 C18 112.0(4) . . ?
C24 C23 C18 109.5(4) . . ?
C25 C23 C18 109.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 C27 121.2(4) . . ?
C19 C20 C27 120.8(4) . . ?
C30' C27 C29' 114.4(16) . . ?
C29 C27 C28 113.1(7) . . ?
C30' C27 C20 112.4(10) . . ?
C29 C27 C20 110.1(6) . . ?
C29' C27 C20 107.0(11) . . ?
C28 C27 C20 110.5(4) . . ?
C30' C27 C28' 106.1(13) . . ?
C29' C27 C28' 107.1(14) . . ?
C20 C27 C28' 109.7(9) . . ?
C29 C27 C30 107.8(6) . . ?
C28 C27 C30 104.2(6) . . ?
C20 C27 C30 110.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C17 O1 Au1 109.5(2) . . ?
C22 O2 Au1 108.7(2) . . ?
C1 P1 C11 108.4(2) . . ?
C1 P1 C14 112.0(2) . . ?
C11 P1 C14 109.7(2) . . ?
C1 P1 Au1 102.86(16) . . ?
C11 P1 Au1 115.57(15) . . ?
C14 P1 Au1 108.13(17) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C31 124.1(13) . . ?
O3 C32 H32A 106.3 . . ?
C31 C32 H32A 106.3 . . ?
O3 C32 H32B 106.3 . . ?
C31 C32 H32B 106.3 . . ?
H32A C32 H32B 106.4 . . ?
C33 O3 C32 121.2(17) . . ?
O3 C33 C34 124.1(13) . . ?
O3 C33 H33A 106.3 . . ?
C34 C33 H33A 106.3 . . ?
O3 C33 H33B 106.3 . . ?
C34 C33 H33B 106.3 . . ?
H33A C33 H33B 106.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PPH4
_database_code_depnum_ccdc_archive 'CCDC 2332334'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_moiety         'C24 H49 Au B9 N4 O2 P2'
_chemical_formula_sum            'C24 H49 Au B9 N4 O2 P2'
_chemical_formula_weight         781.87
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5342(8)
_cell_length_b                   17.6708(15)
_cell_length_c                   10.3038(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.660(2)
_cell_angle_gamma                90
_cell_volume                     1727.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9164
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.34

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             782

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_number            68579
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.611
_diffrn_reflns_theta_max         34.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_coverage         0.942
_reflns_number_total             14523
_reflns_number_gt                12687
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.5754P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14523
_refine_ls_number_parameters     387
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_diff_density_max         2.274
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.121

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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_
_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 0.6838(5) 0.4797(3) 0.0975(5) 0.0203(9) Uani 1 1 d . . . . .
C2 C 0.6999(5) 0.4311(3) 0.2253(4) 0.0206(8) Uani 1 1 d . . . . .
C3 C 0.4714(7) 0.6278(4) -0.1174(6) 0.0469(16) Uani 1 1 d . . . . .
H3A H 0.381626 0.65442 -0.143278 0.056 Uiso 1 1 calc R U . . .
H3B H 0.510678 0.609942 -0.197448 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5726(8) 0.6800(4) -0.0438(8) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.638456 0.70169 -0.102341 0.07 Uiso 1 1 calc R U . . .
H4B H 0.521563 0.721928 -0.005509 0.07 Uiso 1 1 calc R U . . .
C5 C 0.3095(6) 0.5234(4) -0.0448(6) 0.0377(13) Uani 1 1 d . . . . .
H5 H 0.307317 0.489069 0.032106 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1868(6) 0.5768(6) -0.0443(7) 0.057(2) Uani 1 1 d . . . . .
H6A H 0.203408 0.611847 0.029389 0.085 Uiso 1 1 calc R U . . .
H6B H 0.100473 0.547922 -0.035863 0.085 Uiso 1 1 calc R U . . .
H6C H 0.176632 0.605572 -0.126022 0.085 Uiso 1 1 calc R U . . .
C7 C 0.2965(8) 0.4735(5) -0.1682(9) 0.062(2) Uani 1 1 d . . . . .
H7A H 0.29607 0.505677 -0.245659 0.092 Uiso 1 1 calc R U . . .
H7B H 0.208546 0.444509 -0.172261 0.092 Uiso 1 1 calc R U . . .
H7C H 0.376631 0.438578 -0.164971 0.092 Uiso 1 1 calc R U . . .
C8 C 0.7636(7) 0.6714(4) 0.1464(7) 0.0444(15) Uani 1 1 d . . . . .
H8 H 0.808256 0.631214 0.204914 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8767(8) 0.7029(5) 0.0639(9) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.905511 0.663163 0.005635 0.093 Uiso 1 1 calc R U . . .
H9B H 0.958633 0.71964 0.121609 0.093 Uiso 1 1 calc R U . . .
H9C H 0.837861 0.745806 0.011886 0.093 Uiso 1 1 calc R U . . .
C10 C 0.7063(11) 0.7317(6) 0.2308(10) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.670053 0.774073 0.176034 0.121 Uiso 1 1 calc R U . . .
H10B H 0.78178 0.749727 0.294837 0.121 Uiso 1 1 calc R U . . .
H10C H 0.629929 0.71039 0.276438 0.121 Uiso 1 1 calc R U . . .
C11 C 0.5573(6) 0.3706(4) 0.5479(6) 0.0390(13) Uani 1 1 d . . . . .
H11A H 0.613899 0.32398 0.542058 0.047 Uiso 1 1 calc R U . . .
H11B H 0.480784 0.360425 0.603832 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6476(6) 0.4341(4) 0.6018(5) 0.0398(13) Uani 1 1 d . . . . .
H12A H 0.590824 0.471304 0.645995 0.048 Uiso 1 1 calc R U . . .
H12B H 0.723811 0.414998 0.665589 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3581(6) 0.3711(4) 0.3613(6) 0.0392(13) Uani 1 1 d . . . . .
H13 H 0.340264 0.393915 0.272429 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2429(7) 0.3982(5) 0.4417(8) 0.0558(19) Uani 1 1 d . . . . .
H14A H 0.251262 0.371981 0.525929 0.084 Uiso 1 1 calc R U . . .
H14B H 0.150531 0.387416 0.395003 0.084 Uiso 1 1 calc R U . . .
H14C H 0.252511 0.452885 0.456258 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3538(10) 0.2853(5) 0.3458(10) 0.081(3) Uani 1 1 d . . . . .
H15A H 0.429538 0.269147 0.294295 0.121 Uiso 1 1 calc R U . . .
H15B H 0.262601 0.270209 0.301218 0.121 Uiso 1 1 calc R U . . .
H15C H 0.366619 0.261465 0.432054 0.121 Uiso 1 1 calc R U . . .
C16 C 0.8161(6) 0.5285(4) 0.5076(6) 0.0380(13) Uani 1 1 d . . . . .
H16 H 0.845735 0.54028 0.419366 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9459(7) 0.4984(5) 0.5909(8) 0.0531(17) Uani 1 1 d . . . . .
H17A H 0.929248 0.50029 0.683206 0.08 Uiso 1 1 calc R U . . .
H17B H 1.02788 0.529681 0.576735 0.08 Uiso 1 1 calc R U . . .
H17C H 0.96365 0.445985 0.566156 0.08 Uiso 1 1 calc R U . . .
C18 C 0.7633(9) 0.6011(5) 0.5621(10) 0.071(3) Uani 1 1 d . . . . .
H18A H 0.68062 0.618865 0.506306 0.106 Uiso 1 1 calc R U . . .
H18B H 0.837661 0.639482 0.564938 0.106 Uiso 1 1 calc R U . . .
H18C H 0.737162 0.592107 0.650414 0.106 Uiso 1 1 calc R U . . .
C19 C 0.2777(5) 0.6768(3) 0.3305(5) 0.0279(10) Uani 1 1 d . . . . .
C20 C 0.1844(6) 0.7372(3) 0.3160(6) 0.0324(11) Uani 1 1 d . . . . .
H20 H 0.174083 0.765076 0.236836 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1057(6) 0.7568(3) 0.4186(6) 0.0374(13) Uani 1 1 d . . . . .
H21 H 0.040926 0.79774 0.408485 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1218(6) 0.7172(4) 0.5339(6) 0.0381(13) Uani 1 1 d . . . . .
H22 H 0.069247 0.731435 0.603727 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2143(5) 0.6565(3) 0.5490(5) 0.0307(10) Uani 1 1 d . . . . .
H23 H 0.224079 0.628976 0.628591 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2934(5) 0.6358(3) 0.4471(5) 0.0256(9) Uani 1 1 d . . . . .
Au1 Au 0.47069(2) 0.56265(2) 0.28718(2) 0.02253(4) Uani 1 1 d . . . . .
B1 B 0.6886(7) 0.4242(4) -0.0400(5) 0.0332(13) Uani 1 1 d . . . . .
H1 H 0.630151 0.433777 -0.138311 0.04 Uiso 1 1 calc R U . . .
B2 B 0.5986(6) 0.3930(3) 0.0938(5) 0.0277(11) Uani 1 1 d . . . . .
H2 H 0.481879 0.383821 0.086294 0.033 Uiso 1 1 calc R U . . .
B3 B 0.7178(8) 0.3320(4) 0.0221(6) 0.0377(14) Uani 1 1 d . . . . .
H3 H 0.681603 0.28049 -0.035055 0.045 Uiso 1 1 calc R U . . .
B4 B 0.8607(7) 0.3910(4) -0.0224(6) 0.0361(14) Uani 1 1 d . . . . .
H4 H 0.91727 0.379018 -0.110402 0.043 Uiso 1 1 calc R U . . .
B5 B 0.8271(6) 0.4845(4) 0.0249(6) 0.0315(12) Uani 1 1 d . . . . .
H5A H 0.863964 0.543569 0.008452 0.038 Uiso 1 1 calc R U . . .
B6 B 0.9596(7) 0.4253(4) 0.1223(6) 0.0351(13) Uani 1 1 d . . . . .
H6 H 1.065886 0.451054 0.14912 0.042 Uiso 1 1 calc R U . . .
B7 B 0.8809(7) 0.3342(4) 0.1273(6) 0.0357(13) Uani 1 1 d . . . . .
H7 H 0.95146 0.283564 0.140586 0.043 Uiso 1 1 calc R U . . .
B8 B 0.8592(6) 0.3958(3) 0.2584(5) 0.0269(10) Uani 1 1 d . . . . .
H8A H 0.911674 0.41098 0.357016 0.032 Uiso 1 1 calc R U . . .
B9 B 0.7183(6) 0.3352(3) 0.1932(6) 0.0285(11) Uani 1 1 d . . . . .
H9 H 0.680113 0.286189 0.249013 0.034 Uiso 1 1 calc R U . . .
N1 N 0.4462(3) 0.5624(4) -0.0319(3) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.6490(5) 0.6357(3) 0.0581(5) 0.0281(10) Uani 1 1 d . . . . .
N3 N 0.4987(4) 0.3954(2) 0.4171(4) 0.0251(8) Uani 1 1 d . . . . .
N4 N 0.7068(4) 0.4692(3) 0.4901(4) 0.0249(8) Uani 1 1 d . . . . .
O1 O 0.3544(4) 0.6565(2) 0.2318(4) 0.0328(8) Uani 1 1 d . . . . .
O2 O 0.3839(4) 0.5755(3) 0.4588(3) 0.0308(11) Uani 1 1 d . . . . .
P1 P 0.56468(10) 0.55847(14) 0.09295(9) 0.0208(2) Uani 1 1 d . . . . .
P2 P 0.59810(12) 0.45932(7) 0.35711(10) 0.0187(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.567(7) . ?
C1 B5 1.623(7) . ?
C1 B1 1.727(8) . ?
C1 B2 1.734(8) . ?
C1 P1 1.794(5) . ?
C2 B8 1.646(7) . ?
C2 B2 1.721(7) . ?
C2 B9 1.739(7) . ?
C2 P2 1.816(5) . ?
C3 N1 1.487(8) . ?
C3 C4 1.488(10) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N2 1.447(7) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 N1 1.469(7) . ?
C5 C6 1.504(10) . ?
C5 C7 1.541(11) . ?
C5 H5 1 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N2 1.491(8) . ?
C8 C10 1.511(11) . ?
C8 C9 1.541(10) . ?
C8 H8 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N3 1.474(6) . ?
C11 C12 1.488(9) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N4 1.469(7) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 N3 1.470(7) . ?
C13 C14 1.518(9) . ?
C13 C15 1.523(11) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N4 1.476(7) . ?
C16 C18 1.506(9) . ?
C16 C17 1.531(9) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 O1 1.359(6) . ?
C19 C20 1.387(7) . ?
C19 C24 1.399(7) . ?
C20 C21 1.399(8) . ?
C20 H20 0.95 . ?
C21 C22 1.375(9) . ?
C21 H21 0.95 . ?
C22 C23 1.387(8) . ?
C22 H22 0.95 . ?
C23 C24 1.401(7) . ?
C23 H23 0.95 . ?
C24 O2 1.368(6) . ?
Au1 O2 2.038(3) . ?
Au1 O1 2.044(4) . ?
Au1 P2 2.2708(12) . ?
Au1 P1 2.2732(10) . ?
B1 B4 1.735(9) . ?
B1 B3 1.763(10) . ?
B1 B5 1.775(10) . ?
B1 B2 1.782(8) . ?
B1 H1 1.12 . ?
B2 B9 1.779(8) . ?
B2 B3 1.779(9) . ?
B2 H2 1.12 . ?
B3 B9 1.763(9) . ?
B3 B7 1.806(10) . ?
B3 B4 1.811(10) . ?
B3 H3 1.12 . ?
B4 B5 1.760(10) . ?
B4 B6 1.789(10) . ?
B4 B7 1.834(9) . ?
B4 H4 1.12 . ?
B5 B6 1.856(9) . ?
B5 H5A 1.12 . ?
B6 B7 1.779(10) . ?
B6 B8 1.849(8) . ?
B6 H6 1.12 . ?
B7 B9 1.753(8) . ?
B7 B8 1.763(9) . ?
B7 H7 1.12 . ?
B8 B9 1.796(9) . ?
B8 H8A 1.12 . ?
B9 H9 1.12 . ?
N1 P1 1.628(3) . ?
N2 P1 1.642(5) . ?
N3 P2 1.634(4) . ?
N4 P2 1.644(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 B5 113.5(4) . . ?
C2 C1 B1 111.7(4) . . ?
B5 C1 B1 63.9(4) . . ?
C2 C1 B2 62.6(3) . . ?
B5 C1 B2 116.7(4) . . ?
B1 C1 B2 62.0(3) . . ?
C2 C1 P1 117.2(3) . . ?
B5 C1 P1 120.5(4) . . ?
B1 C1 P1 119.1(3) . . ?
B2 C1 P1 113.0(3) . . ?
C1 C2 B8 113.2(4) . . ?
C1 C2 B2 63.4(3) . . ?
B8 C2 B2 116.7(4) . . ?
C1 C2 B9 112.2(4) . . ?
B8 C2 B9 64.0(3) . . ?
B2 C2 B9 61.9(3) . . ?
C1 C2 P2 117.6(3) . . ?
B8 C2 P2 120.0(3) . . ?
B2 C2 P2 113.4(3) . . ?
B9 C2 P2 118.8(3) . . ?
N1 C3 C4 108.3(5) . . ?
N1 C3 H3A 110 . . ?
C4 C3 H3A 110 . . ?
N1 C3 H3B 110 . . ?
C4 C3 H3B 110 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C3 106.9(5) . . ?
N2 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
N2 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N1 C5 C6 112.8(6) . . ?
N1 C5 C7 110.0(5) . . ?
C6 C5 C7 111.3(5) . . ?
N1 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C7 C5 H5 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C10 111.4(6) . . ?
N2 C8 C9 109.1(6) . . ?
C10 C8 C9 112.1(6) . . ?
N2 C8 H8 108 . . ?
C10 C8 H8 108 . . ?
C9 C8 H8 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 105.7(4) . . ?
N3 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
N3 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
N4 C12 C11 106.2(4) . . ?
N4 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
N4 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
N3 C13 C14 112.0(5) . . ?
N3 C13 C15 110.2(6) . . ?
C14 C13 C15 111.0(6) . . ?
N3 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
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 . . ?
N4 C16 C18 113.1(5) . . ?
N4 C16 C17 110.1(5) . . ?
C18 C16 C17 111.6(6) . . ?
N4 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 120.7(5) . . ?
O1 C19 C24 119.1(4) . . ?
C20 C19 C24 120.3(5) . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
O2 C24 C19 119.5(4) . . ?
O2 C24 C23 121.2(5) . . ?
C19 C24 C23 119.3(5) . . ?
O2 Au1 O1 84.05(15) . . ?
O2 Au1 P2 93.71(12) . . ?
O1 Au1 P2 177.70(10) . . ?
O2 Au1 P1 175.36(16) . . ?
O1 Au1 P1 91.75(11) . . ?
P2 Au1 P1 90.47(6) . . ?
C1 B1 B4 102.0(4) . . ?
C1 B1 B3 104.1(4) . . ?
B4 B1 B3 62.3(4) . . ?
C1 B1 B5 55.2(3) . . ?
B4 B1 B5 60.2(4) . . ?
B3 B1 B5 109.4(5) . . ?
C1 B1 B2 59.2(3) . . ?
B4 B1 B2 109.7(4) . . ?
B3 B1 B2 60.2(4) . . ?
B5 B1 B2 107.0(4) . . ?
C1 B1 H1 127.3 . . ?
B4 B1 H1 121.8 . . ?
B3 B1 H1 120.9 . . ?
B5 B1 H1 122.4 . . ?
B2 B1 H1 120.8 . . ?
C2 B2 C1 54.0(3) . . ?
C2 B2 B9 59.6(3) . . ?
C1 B2 B9 102.9(4) . . ?
C2 B2 B3 103.4(4) . . ?
C1 B2 B3 103.2(4) . . ?
B9 B2 B3 59.4(4) . . ?
C2 B2 B1 102.2(4) . . ?
C1 B2 B1 58.8(3) . . ?
B9 B2 B1 107.0(4) . . ?
B3 B2 B1 59.4(4) . . ?
C2 B2 H2 126 . . ?
C1 B2 H2 126.1 . . ?
B9 B2 H2 122.3 . . ?
B3 B2 H2 123.7 . . ?
B1 B2 H2 122.8 . . ?
B9 B3 B1 108.5(4) . . ?
B9 B3 B2 60.3(3) . . ?
B1 B3 B2 60.4(3) . . ?
B9 B3 B7 58.8(4) . . ?
B1 B3 B7 107.1(5) . . ?
B2 B3 B7 106.6(4) . . ?
B9 B3 B4 107.9(5) . . ?
B1 B3 B4 58.1(4) . . ?
B2 B3 B4 106.5(5) . . ?
B7 B3 B4 60.9(4) . . ?
B9 B3 H3 121.5 . . ?
B1 B3 H3 122.1 . . ?
B2 B3 H3 122.3 . . ?
B7 B3 H3 122.4 . . ?
B4 B3 H3 122.4 . . ?
B1 B4 B5 61.0(4) . . ?
B1 B4 B6 112.8(4) . . ?
B5 B4 B6 63.1(4) . . ?
B1 B4 B3 59.6(4) . . ?
B5 B4 B3 108.0(4) . . ?
B6 B4 B3 109.4(4) . . ?
B1 B4 B7 107.0(4) . . ?
B5 B4 B7 106.7(4) . . ?
B6 B4 B7 58.8(4) . . ?
B3 B4 B7 59.4(4) . . ?
B1 B4 H4 120.4 . . ?
B5 B4 H4 121.1 . . ?
B6 B4 H4 118.9 . . ?
B3 B4 H4 122 . . ?
B7 B4 H4 123.9 . . ?
C1 B5 B4 105.3(5) . . ?
C1 B5 B1 60.9(3) . . ?
B4 B5 B1 58.8(4) . . ?
C1 B5 B6 106.3(4) . . ?
B4 B5 B6 59.2(4) . . ?
B1 B5 B6 107.9(5) . . ?
C1 B5 H5A 114.1 . . ?
B4 B5 H5A 139.9 . . ?
B1 B5 H5A 137.3 . . ?
B6 B5 H5A 113.6 . . ?
B7 B6 B4 61.9(4) . . ?
B7 B6 B8 58.1(3) . . ?
B4 B6 B8 105.5(5) . . ?
B7 B6 B5 105.0(5) . . ?
B4 B6 B5 57.7(4) . . ?
B8 B6 B5 101.1(4) . . ?
B7 B6 H6 137.2 . . ?
B4 B6 H6 137.1 . . ?
B8 B6 H6 116.8 . . ?
B5 B6 H6 117.1 . . ?
B9 B7 B8 61.5(3) . . ?
B9 B7 B6 113.2(4) . . ?
B8 B7 B6 62.9(4) . . ?
B9 B7 B3 59.4(4) . . ?
B8 B7 B3 108.3(4) . . ?
B6 B7 B3 110.1(5) . . ?
B9 B7 B4 107.3(4) . . ?
B8 B7 B4 107.2(4) . . ?
B6 B7 B4 59.3(4) . . ?
B3 B7 B4 59.7(4) . . ?
B9 B7 H7 120.2 . . ?
B8 B7 H7 120.9 . . ?
B6 B7 H7 118.5 . . ?
B3 B7 H7 121.8 . . ?
B4 B7 H7 123.5 . . ?
C2 B8 B7 104.5(4) . . ?
C2 B8 B9 60.5(3) . . ?
B7 B8 B9 59.0(3) . . ?
C2 B8 B6 105.8(4) . . ?
B7 B8 B6 59.0(4) . . ?
B9 B8 B6 108.0(4) . . ?
C2 B8 H8A 114.7 . . ?
B7 B8 H8A 140.1 . . ?
B9 B8 H8A 137.1 . . ?
B6 B8 H8A 113.8 . . ?
C2 B9 B7 101.1(4) . . ?
C2 B9 B3 103.3(4) . . ?
B7 B9 B3 61.8(4) . . ?
C2 B9 B2 58.6(3) . . ?
B7 B9 B2 108.9(4) . . ?
B3 B9 B2 60.3(3) . . ?
C2 B9 B8 55.5(3) . . ?
B7 B9 B8 59.6(4) . . ?
B3 B9 B8 108.7(4) . . ?
B2 B9 B8 106.6(4) . . ?
C2 B9 H9 127.7 . . ?
B7 B9 H9 122.5 . . ?
B3 B9 H9 121.3 . . ?
B2 B9 H9 121.1 . . ?
B8 B9 H9 122.6 . . ?
C5 N1 C3 120.3(4) . . ?
C5 N1 P1 126.3(4) . . ?
C3 N1 P1 111.2(4) . . ?
C4 N2 C8 120.0(5) . . ?
C4 N2 P1 112.7(4) . . ?
C8 N2 P1 124.3(4) . . ?
C13 N3 C11 121.3(4) . . ?
C13 N3 P2 126.5(4) . . ?
C11 N3 P2 111.7(3) . . ?
C12 N4 C16 121.7(4) . . ?
C12 N4 P2 110.4(3) . . ?
C16 N4 P2 123.8(4) . . ?
C19 O1 Au1 108.8(3) . . ?
C24 O2 Au1 108.5(3) . . ?
N1 P1 N2 96.2(3) . . ?
N1 P1 C1 116.2(3) . . ?
N2 P1 C1 109.2(2) . . ?
N1 P1 Au1 113.04(13) . . ?
N2 P1 Au1 114.2(2) . . ?
C1 P1 Au1 107.82(17) . . ?
N3 P2 N4 95.7(2) . . ?
N3 P2 C2 117.8(2) . . ?
N4 P2 C2 108.3(2) . . ?
N3 P2 Au1 111.32(16) . . ?
N4 P2 Au1 116.93(16) . . ?
C2 P2 Au1 106.99(16) . . ?


