# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_lh4
_database_code_depnum_ccdc_archive 'CCDC 1463887'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '5a in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 Au B Cl F4 N P'
_chemical_formula_weight         709.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3940(2)
_cell_length_b                   16.6422(3)
_cell_length_c                   15.3890(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.7708(8)
_cell_angle_gamma                90
_cell_volume                     2520.39(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9061
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.87

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    6.054
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_T_max  0.5915
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45111
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         31.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8030
_reflns_number_gt                6439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+1.3198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8030
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.66846(2) 0.32324(2) 0.25405(2) 0.02483(4) Uani 1 1 d . . . A 1
Cl1 Cl 0.66496(8) 0.18644(4) 0.22355(6) 0.03581(16) Uani 1 1 d . . . A 1
P1 P 0.69247(7) 0.45769(5) 0.27410(5) 0.02456(14) Uani 1 1 d . . . A 1
C11 C 0.6892(3) 0.50244(17) 0.37915(18) 0.0296(6) Uani 1 1 d . . . A 1
C12 C 0.8077(3) 0.5001(2) 0.4549(2) 0.0437(8) Uani 1 1 d . . . A 1
H12 H 0.8875 0.4754 0.4499 0.052 Uiso 1 1 calc R U . A 1
C13 C 0.8083(4) 0.5338(3) 0.5372(2) 0.0554(10) Uani 1 1 d . . . A 1
H13 H 0.8883 0.5313 0.5890 0.066 Uiso 1 1 calc R U . A 1
C14 C 0.6946(5) 0.5706(2) 0.5444(2) 0.0552(10) Uani 1 1 d . . . A 1
H14 H 0.6965 0.5946 0.6009 0.066 Uiso 1 1 calc R U . A 1
C15 C 0.5768(4) 0.5731(2) 0.4700(3) 0.0519(10) Uani 1 1 d . . . A 1
H15 H 0.4982 0.5991 0.4752 0.062 Uiso 1 1 calc R U . A 1
C16 C 0.5734(3) 0.5374(2) 0.3872(2) 0.0385(7) Uani 1 1 d . . . A 1
H16 H 0.4916 0.5373 0.3366 0.046 Uiso 1 1 calc R U . A 1
C21 C 0.8454(3) 0.48969(18) 0.25297(16) 0.0268(6) Uani 1 1 d . . . A 1
C22 C 0.9163(3) 0.4371(2) 0.2139(2) 0.0356(7) Uani 1 1 d . . . A 1
H22 H 0.8884 0.3826 0.2034 0.043 Uiso 1 1 calc R U . A 1
C23 C 1.0261(3) 0.4636(2) 0.1904(2) 0.0452(8) Uani 1 1 d . . . A 1
H23 H 1.0740 0.4276 0.1639 0.054 Uiso 1 1 calc R U . A 1
C24 C 1.0660(3) 0.5428(2) 0.2057(2) 0.0483(9) Uani 1 1 d . . . A 1
H24 H 1.1418 0.5613 0.1896 0.058 Uiso 1 1 calc R U . A 1
C25 C 0.9979(3) 0.5950(2) 0.2437(2) 0.0453(8) Uani 1 1 d . . . A 1
H25 H 1.0267 0.6494 0.2535 0.054 Uiso 1 1 calc R U . A 1
C26 C 0.8866(3) 0.56953(19) 0.2684(2) 0.0357(7) Uani 1 1 d . . . A 1
H26 H 0.8399 0.6059 0.2952 0.043 Uiso 1 1 calc R U . A 1
C31 C 0.5493(3) 0.49217(17) 0.17965(17) 0.0269(5) Uani 1 1 d . . . A 1
C32 C 0.5126(3) 0.57166(19) 0.1680(2) 0.0344(6) Uani 1 1 d . . . A 1
H32 H 0.5629 0.6107 0.2105 0.041 Uiso 1 1 calc R U . A 1
C33 C 0.3998(3) 0.5953(2) 0.0928(2) 0.0399(7) Uani 1 1 d . . . A 1
H33 H 0.3732 0.6502 0.0854 0.048 Uiso 1 1 calc R U . A 1
C34 C 0.3293(3) 0.5399(2) 0.0310(2) 0.0411(8) Uani 1 1 d . . . A 1
H34 H 0.2533 0.5567 -0.0190 0.049 Uiso 1 1 calc R U . A 1
C35 C 0.3665(3) 0.4579(2) 0.03929(19) 0.0340(7) Uani 1 1 d . . . A 1
C36 C 0.2992(3) 0.3976(2) -0.0244(2) 0.0422(8) Uani 1 1 d . . . A 1
H36 H 0.2229 0.4113 -0.0757 0.051 Uiso 1 1 calc R U . A 1
C37 C 0.3428(4) 0.3214(2) -0.0124(2) 0.0413(8) Uani 1 1 d . . . A 1
H37 H 0.2995 0.2814 -0.0561 0.050 Uiso 1 1 calc R U . A 1
C38 C 0.4526(3) 0.3009(2) 0.0650(2) 0.0365(7) Uani 1 1 d . . . A 1
H38 H 0.4811 0.2464 0.0735 0.044 Uiso 1 1 calc R U . A 1
N39 N 0.5180(2) 0.35456(15) 0.12674(15) 0.0281(5) Uani 1 1 d . . . A 1
C40 C 0.4785(3) 0.43332(18) 0.11533(18) 0.0273(6) Uani 1 1 d . . . A 1
C41 C 0.8000(3) 0.30331(18) 0.38181(19) 0.0287(6) Uani 1 1 d . . . A 1
C42 C 0.9376(3) 0.2900(2) 0.3984(2) 0.0428(8) Uani 1 1 d . . . A 1
H42 H 0.9757 0.2926 0.3500 0.051 Uiso 1 1 calc R U . A 1
C43 C 1.0183(4) 0.2727(3) 0.4879(3) 0.0542(10) Uani 1 1 d . . . A 1
H43 H 1.1129 0.2641 0.5007 0.065 Uiso 1 1 calc R U . A 1
C44 C 0.9643(4) 0.2679(2) 0.5580(2) 0.0488(9) Uani 1 1 d . . . A 1
H44 H 1.0213 0.2557 0.6185 0.059 Uiso 1 1 calc R U . A 1
C45 C 0.8285(3) 0.2807(2) 0.5410(2) 0.0434(8) Uani 1 1 d . . . A 1
H45 H 0.7908 0.2766 0.5895 0.052 Uiso 1 1 calc R U . A 1
C46 C 0.7450(3) 0.2996(2) 0.4525(2) 0.0355(7) Uani 1 1 d . . . A 1
H46 H 0.6510 0.3098 0.4408 0.043 Uiso 1 1 calc R U . A 1
B1 B 0.3034(4) 0.2886(3) 0.2547(3) 0.0374(8) Uani 1 1 d . . . B 1
F1 F 0.1944(2) 0.27952(15) 0.28691(15) 0.0528(5) Uani 1 1 d . . . B 1
F2 F 0.3057(2) 0.22640(16) 0.19592(17) 0.0668(7) Uani 1 1 d . . . B 1
F3 F 0.2967(4) 0.3593(2) 0.2127(3) 0.1148(13) Uani 1 1 d . . . B 1
F4 F 0.4220(2) 0.2836(2) 0.3273(2) 0.0944(10) Uani 1 1 d . . . B 1
Au1B Au 0.9950(9) 0.3228(5) 0.2371(6) 0.025 Uiso 0.0115(3) 1 d . U . C 2
Au1C Au 0.3313(9) 0.5299(6) 0.2466(6) 0.025 Uiso 0.0112(3) 1 d . U . D 2


_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 C41 2.029(3) . ?
Au1 N39 2.141(2) . ?
Au1 P1 2.2616(8) . ?
Au1 Cl1 2.3224(7) . ?
P1 C11 1.790(3) . ?
P1 C21 1.802(3) . ?
P1 C31 1.807(3) . ?
C11 C16 1.379(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.393(4) . ?
C21 C22 1.399(4) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.372(4) . ?
C31 C40 1.418(4) . ?
C32 C33 1.413(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.358(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(5) . ?
C34 H34 0.9500 . ?
C35 C40 1.420(4) . ?
C35 C36 1.420(4) . ?
C36 C37 1.339(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(5) . ?
C37 H37 0.9500 . ?
C38 N39 1.321(4) . ?
C38 H38 0.9500 . ?
N39 C40 1.368(4) . ?
C41 C46 1.383(4) . ?
C41 C42 1.387(4) . ?
C42 C43 1.394(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
B1 F3 1.334(5) . ?
B1 F4 1.373(4) . ?
B1 F2 1.379(5) . ?
B1 F1 1.383(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
C41 Au1 N39 173.11(10) . . ?
C41 Au1 P1 91.10(8) . . ?
N39 Au1 P1 84.26(7) . . ?
C41 Au1 Cl1 89.85(9) . . ?
N39 Au1 Cl1 95.42(7) . . ?
P1 Au1 Cl1 172.44(3) . . ?
C11 P1 C21 108.30(13) . . ?
C11 P1 C31 110.15(13) . . ?
C21 P1 C31 107.87(12) . . ?
C11 P1 Au1 120.10(10) . . ?
C21 P1 Au1 109.43(10) . . ?
C31 P1 Au1 100.27(9) . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 P1 121.9(2) . . ?
C12 C11 P1 118.3(2) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 119.7(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 P1 119.5(2) . . ?
C22 C21 P1 120.7(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 118.7(3) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C32 C31 C40 121.0(3) . . ?
C32 C31 P1 122.2(2) . . ?
C40 C31 P1 116.8(2) . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C40 118.7(3) . . ?
C34 C35 C36 124.1(3) . . ?
C40 C35 C36 117.1(3) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
N39 C38 C37 122.5(3) . . ?
N39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 N39 C40 119.4(3) . . ?
C38 N39 Au1 123.3(2) . . ?
C40 N39 Au1 116.84(17) . . ?
N39 C40 C31 120.3(2) . . ?
N39 C40 C35 121.0(3) . . ?
C31 C40 C35 118.7(3) . . ?
C46 C41 C42 120.7(3) . . ?
C46 C41 Au1 116.7(2) . . ?
C42 C41 Au1 122.5(2) . . ?
C41 C42 C43 118.1(3) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 119.6(3) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
F3 B1 F4 109.9(4) . . ?
F3 B1 F2 110.7(3) . . ?
F4 B1 F2 106.7(3) . . ?
F3 B1 F1 110.4(3) . . ?
F4 B1 F1 109.0(3) . . ?
F2 B1 F1 110.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C11 C16 135.2(3) . . . . ?
C31 P1 C11 C16 17.5(3) . . . . ?
Au1 P1 C11 C16 -98.2(3) . . . . ?
C21 P1 C11 C12 -45.9(3) . . . . ?
C31 P1 C11 C12 -163.7(3) . . . . ?
Au1 P1 C11 C12 80.7(3) . . . . ?
C16 C11 C12 C13 -0.8(5) . . . . ?
P1 C11 C12 C13 -179.7(3) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C12 C11 C16 C15 2.5(5) . . . . ?
P1 C11 C16 C15 -178.6(3) . . . . ?
C14 C15 C16 C11 -2.4(5) . . . . ?
C11 P1 C21 C26 -42.3(3) . . . . ?
C31 P1 C21 C26 76.9(2) . . . . ?
Au1 P1 C21 C26 -174.93(19) . . . . ?
C11 P1 C21 C22 143.2(2) . . . . ?
C31 P1 C21 C22 -97.6(2) . . . . ?
Au1 P1 C21 C22 10.6(2) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
P1 C21 C22 C23 174.3(2) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
P1 C21 C26 C25 -174.1(2) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C11 P1 C31 C32 45.9(3) . . . . ?
C21 P1 C31 C32 -72.1(3) . . . . ?
Au1 P1 C31 C32 173.5(2) . . . . ?
C11 P1 C31 C40 -136.3(2) . . . . ?
C21 P1 C31 C40 105.7(2) . . . . ?
Au1 P1 C31 C40 -8.7(2) . . . . ?
C40 C31 C32 C33 2.2(5) . . . . ?
P1 C31 C32 C33 179.9(2) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C40 1.3(5) . . . . ?
C33 C34 C35 C36 -178.2(3) . . . . ?
C34 C35 C36 C37 178.6(3) . . . . ?
C40 C35 C36 C37 -1.0(5) . . . . ?
C35 C36 C37 C38 2.1(5) . . . . ?
C36 C37 C38 N39 -1.5(5) . . . . ?
C37 C38 N39 C40 -0.3(5) . . . . ?
C37 C38 N39 Au1 171.8(2) . . . . ?
C38 N39 C40 C31 -178.5(3) . . . . ?
Au1 N39 C40 C31 8.9(3) . . . . ?
C38 N39 C40 C35 1.4(4) . . . . ?
Au1 N39 C40 C35 -171.1(2) . . . . ?
C32 C31 C40 N39 178.6(3) . . . . ?
P1 C31 C40 N39 0.8(4) . . . . ?
C32 C31 C40 C35 -1.3(4) . . . . ?
P1 C31 C40 C35 -179.1(2) . . . . ?
C34 C35 C40 N39 179.6(3) . . . . ?
C36 C35 C40 N39 -0.8(4) . . . . ?
C34 C35 C40 C31 -0.4(4) . . . . ?
C36 C35 C40 C31 179.1(3) . . . . ?
C46 C41 C42 C43 0.1(5) . . . . ?
Au1 C41 C42 C43 -176.7(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C42 C41 C46 C45 -1.3(5) . . . . ?
Au1 C41 C46 C45 175.7(3) . . . . ?
C44 C45 C46 C41 1.6(5) . . . . ?

_refine_diff_density_max         1.386
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.115


# start Validation Reply Form
_vrf_PLAT307_lh4                 
;
PROBLEM: Isolated Metal Atom (Unusual !) ................
RESPONSE: We found two isolated significant electron densities. 
After having excluded integration problems, absorption correction faults, 
and any kind of twinning as only possible explanation remains a 
shadow/ghost from the gold atoms due to a small extent (1%) of whole
molecule disorder. Herein the complete molecule gets superimposed 
with itself in a different orientation. Due to the small occupation 
only the gold atoms can be found in the electron density map. 
So these atoms are not "isolated" as the alert implies, the rest of 
the alterative orientation just couldn?t be modelled.
;
####################################################################### 
# 
# 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_lh5
_database_code_depnum_ccdc_archive 'CCDC 1463888'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '5d in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 Au B Cl2 F4 N P'
_chemical_formula_weight         744.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.35580(10)
_cell_length_b                   11.4552(2)
_cell_length_c                   13.9422(2)
_cell_angle_alpha                86.4666(8)
_cell_angle_beta                 70.5144(7)
_cell_angle_gamma                67.9291(7)
_cell_volume                     1301.94(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.96

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.964
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34799
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.553
_diffrn_reflns_theta_max         30.095
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7654
_reflns_number_gt                6838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+0.1662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7654
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0515
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.46996(2) 0.37052(2) 0.61524(2) 0.02359(4) Uani 0.9930(5) 1 d . . P A 1
Cl1 Cl 0.70739(8) 0.40802(7) 0.52771(5) 0.03330(15) Uani 1 1 d . . . A 1
P1 P 0.23748(8) 0.33393(6) 0.69622(5) 0.02260(13) Uani 1 1 d . . . A 1
C11 C 0.2323(3) 0.2489(2) 0.59397(19) 0.0258(5) Uani 1 1 d . . . A 1
C12 C 0.0985(4) 0.2213(3) 0.5984(2) 0.0329(6) Uani 1 1 d . . . A 1
H12 H -0.0003 0.2551 0.6545 0.040 Uiso 1 1 calc R U . A 1
C13 C 0.1073(4) 0.1444(3) 0.5210(2) 0.0389(7) Uani 1 1 d . . . A 1
H13 H 0.0140 0.1273 0.5243 0.047 Uiso 1 1 calc R U . A 1
C14 C 0.2490(4) 0.0936(3) 0.4408(2) 0.0367(7) Uani 1 1 d . . . A 1
H14 H 0.2546 0.0391 0.3898 0.044 Uiso 1 1 calc R U . A 1
C15 C 0.3872(4) 0.1207(2) 0.4326(2) 0.0287(6) Uani 1 1 d . . . A 1
C16 C 0.5364(4) 0.0717(3) 0.3499(2) 0.0337(6) Uani 1 1 d . . . A 1
H16 H 0.5459 0.0187 0.2964 0.040 Uiso 1 1 calc R U . A 1
C17 C 0.6655(4) 0.1007(3) 0.3472(2) 0.0357(7) Uani 1 1 d . . . A 1
H17 H 0.7669 0.0661 0.2932 0.043 Uiso 1 1 calc R U . A 1
C18 C 0.6476(3) 0.1820(3) 0.4251(2) 0.0310(6) Uani 1 1 d . . . A 1
H18 H 0.7389 0.2015 0.4226 0.037 Uiso 1 1 calc R U . A 1
N19 N 0.5090(3) 0.2329(2) 0.50191(16) 0.0247(4) Uani 1 1 d . . . A 1
C20 C 0.3780(3) 0.2006(2) 0.50931(19) 0.0236(5) Uani 1 1 d . . . A 1
C21 C 0.0489(3) 0.4677(3) 0.7418(2) 0.0343(6) Uani 1 1 d . . . A 1
C22 C -0.0261(4) 0.5329(4) 0.6740(3) 0.0624(11) Uani 1 1 d . . . A 1
H22 H 0.0170 0.5043 0.6039 0.075 Uiso 1 1 calc R U . A 1
C23 C -0.1658(5) 0.6414(4) 0.7106(5) 0.098(2) Uani 1 1 d . . . A 1
H23 H -0.2186 0.6869 0.6646 0.118 Uiso 1 1 calc R U . A 1
C24 C -0.2289(6) 0.6842(4) 0.8102(6) 0.100(2) Uani 1 1 d . . . A 1
H24 H -0.3238 0.7594 0.8333 0.120 Uiso 1 1 calc R U . A 1
C25 C -0.1554(5) 0.6188(4) 0.8771(4) 0.0863(17) Uani 1 1 d . . . A 1
H25 H -0.2005 0.6482 0.9471 0.104 Uiso 1 1 calc R U . A 1
C26 C -0.0150(4) 0.5094(3) 0.8439(3) 0.0555(10) Uani 1 1 d . . . A 1
H26 H 0.0361 0.4642 0.8907 0.067 Uiso 1 1 calc R U . A 1
C31 C 0.2511(3) 0.2346(2) 0.80011(19) 0.0250(5) Uani 1 1 d . . . A 1
C32 C 0.1241(4) 0.1936(3) 0.8475(2) 0.0379(7) Uani 1 1 d . . . A 1
H32 H 0.0326 0.2174 0.8247 0.045 Uiso 1 1 calc R U . A 1
C33 C 0.1318(4) 0.1175(3) 0.9284(2) 0.0441(8) Uani 1 1 d . . . A 1
H33 H 0.0467 0.0871 0.9596 0.053 Uiso 1 1 calc R U . A 1
C34 C 0.2601(4) 0.0857(3) 0.9639(2) 0.0388(7) Uani 1 1 d . . . A 1
H34 H 0.2616 0.0364 1.0211 0.047 Uiso 1 1 calc R U . A 1
C35 C 0.3882(4) 0.1252(3) 0.9164(2) 0.0372(7) Uani 1 1 d . . . A 1
H35 H 0.4785 0.1017 0.9403 0.045 Uiso 1 1 calc R U . A 1
C36 C 0.3844(3) 0.2001(3) 0.8330(2) 0.0303(6) Uani 1 1 d . . . A 1
H36 H 0.4723 0.2268 0.7995 0.036 Uiso 1 1 calc R U . A 1
C41 C 0.4219(3) 0.4926(2) 0.7316(2) 0.0269(5) Uani 1 1 d . . . A 1
C42 C 0.2912(4) 0.6073(3) 0.7544(2) 0.0337(6) Uani 1 1 d . . . A 1
H42 H 0.2209 0.6316 0.7147 0.040 Uiso 1 1 calc R U . A 1
C43 C 0.2623(4) 0.6876(3) 0.8358(2) 0.0388(7) Uani 1 1 d . . . A 1
H43 H 0.1730 0.7668 0.8519 0.047 Uiso 1 1 calc R U . A 1
C44 C 0.3658(4) 0.6500(3) 0.8924(2) 0.0398(7) Uani 1 1 d . . . A 1
C45 C 0.4971(4) 0.5373(3) 0.8696(2) 0.0384(7) Uani 1 1 d . . . A 1
H45 H 0.5679 0.5142 0.9089 0.046 Uiso 1 1 calc R U . A 1
C46 C 0.5261(4) 0.4572(3) 0.7889(2) 0.0342(6) Uani 1 1 d . . . A 1
H46 H 0.6166 0.3787 0.7727 0.041 Uiso 1 1 calc R U . A 1
Cl2 Cl 0.32747(13) 0.74854(8) 0.99629(7) 0.0591(3) Uani 1 1 d . . . A 1
Au1B Au 0.4073(15) 0.1156(12) 0.8453(10) 0.015(4) Uiso 0.0070(5) 1 d . . P A 2
B1 B 0.8666(4) 0.0198(4) 0.7533(3) 0.0391(8) Uani 1 1 d . . . . .
F1 F 0.7999(3) 0.1418(2) 0.7341(3) 0.1270(14) Uani 1 1 d . . . . .
F2 F 0.9454(3) 0.0082(3) 0.82307(17) 0.0909(9) Uani 1 1 d . . . . .
F3 F 0.9785(2) -0.0490(2) 0.66515(15) 0.0581(6) Uani 1 1 d . . . . .
F4 F 0.7420(2) -0.02499(19) 0.79236(15) 0.0512(5) Uani 1 1 d . . . . .


_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 C41 2.027(2) . ?
Au1 N19 2.146(2) . ?
Au1 P1 2.2737(7) . ?
Au1 Cl1 2.3350(6) . ?
P1 C21 1.790(3) . ?
P1 C31 1.794(3) . ?
P1 C11 1.799(3) . ?
C11 C12 1.384(4) . ?
C11 C20 1.413(4) . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(4) . ?
C14 H14 0.9500 . ?
C15 C20 1.411(3) . ?
C15 C16 1.418(4) . ?
C16 C17 1.357(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(4) . ?
C17 H17 0.9500 . ?
C18 N19 1.323(3) . ?
C18 H18 0.9500 . ?
N19 C20 1.379(3) . ?
C21 C22 1.381(5) . ?
C21 C26 1.384(5) . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.356(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.382(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.382(4) . ?
C41 C46 1.392(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(4) . ?
C44 Cl2 1.747(3) . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
B1 F1 1.350(5) . ?
B1 F3 1.367(4) . ?
B1 F2 1.377(4) . ?
B1 F4 1.382(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
C41 Au1 N19 174.89(9) . . ?
C41 Au1 P1 91.72(8) . . ?
N19 Au1 P1 83.79(6) . . ?
C41 Au1 Cl1 89.53(8) . . ?
N19 Au1 Cl1 95.00(6) . . ?
P1 Au1 Cl1 178.38(2) . . ?
C21 P1 C31 107.28(13) . . ?
C21 P1 C11 108.83(14) . . ?
C31 P1 C11 109.15(12) . . ?
C21 P1 Au1 117.86(9) . . ?
C31 P1 Au1 113.48(9) . . ?
C11 P1 Au1 99.75(9) . . ?
C12 C11 C20 119.5(2) . . ?
C12 C11 P1 123.2(2) . . ?
C20 C11 P1 117.07(19) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C20 119.1(3) . . ?
C14 C15 C16 122.9(2) . . ?
C20 C15 C16 118.0(2) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N19 C18 C17 122.8(3) . . ?
N19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 N19 C20 119.3(2) . . ?
C18 N19 Au1 123.90(18) . . ?
C20 N19 Au1 116.74(16) . . ?
N19 C20 C15 120.6(2) . . ?
N19 C20 C11 119.9(2) . . ?
C15 C20 C11 119.5(2) . . ?
C22 C21 C26 120.5(3) . . ?
C22 C21 P1 119.9(3) . . ?
C26 C21 P1 119.5(3) . . ?
C21 C22 C23 118.4(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.0(4) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C36 C31 C32 120.5(3) . . ?
C36 C31 P1 120.9(2) . . ?
C32 C31 P1 118.6(2) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.2(3) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C42 C41 C46 120.2(2) . . ?
C42 C41 Au1 122.2(2) . . ?
C46 C41 Au1 117.6(2) . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 Cl2 119.3(2) . . ?
C43 C44 Cl2 119.0(2) . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
F1 B1 F3 109.7(3) . . ?
F1 B1 F2 111.1(3) . . ?
F3 B1 F2 108.2(3) . . ?
F1 B1 F4 108.2(3) . . ?
F3 B1 F4 110.5(3) . . ?
F2 B1 F4 109.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C11 C12 -45.2(3) . . . . ?
C31 P1 C11 C12 71.6(3) . . . . ?
Au1 P1 C11 C12 -169.2(2) . . . . ?
C21 P1 C11 C20 139.8(2) . . . . ?
C31 P1 C11 C20 -103.5(2) . . . . ?
Au1 P1 C11 C20 15.7(2) . . . . ?
C20 C11 C12 C13 1.3(4) . . . . ?
P1 C11 C12 C13 -173.6(2) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C15 -2.1(5) . . . . ?
C13 C14 C15 C20 0.7(4) . . . . ?
C13 C14 C15 C16 -179.1(3) . . . . ?
C14 C15 C16 C17 -179.3(3) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C16 C17 C18 N19 -0.2(5) . . . . ?
C17 C18 N19 C20 3.2(4) . . . . ?
C17 C18 N19 Au1 -174.3(2) . . . . ?
C18 N19 C20 C15 -4.1(4) . . . . ?
Au1 N19 C20 C15 173.60(18) . . . . ?
C18 N19 C20 C11 176.5(2) . . . . ?
Au1 N19 C20 C11 -5.8(3) . . . . ?
C14 C15 C20 N19 -177.7(2) . . . . ?
C16 C15 C20 N19 2.0(4) . . . . ?
C14 C15 C20 C11 1.7(4) . . . . ?
C16 C15 C20 C11 -178.6(2) . . . . ?
C12 C11 C20 N19 176.7(2) . . . . ?
P1 C11 C20 N19 -8.0(3) . . . . ?
C12 C11 C20 C15 -2.7(4) . . . . ?
P1 C11 C20 C15 172.58(19) . . . . ?
C31 P1 C21 C22 -154.6(3) . . . . ?
C11 P1 C21 C22 -36.6(3) . . . . ?
Au1 P1 C21 C22 75.9(3) . . . . ?
C31 P1 C21 C26 29.4(3) . . . . ?
C11 P1 C21 C26 147.4(3) . . . . ?
Au1 P1 C21 C26 -100.1(3) . . . . ?
C26 C21 C22 C23 0.5(6) . . . . ?
P1 C21 C22 C23 -175.5(3) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
P1 C21 C26 C25 175.5(3) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C21 P1 C31 C36 -124.0(2) . . . . ?
C11 P1 C31 C36 118.2(2) . . . . ?
Au1 P1 C31 C36 7.9(2) . . . . ?
C21 P1 C31 C32 55.5(3) . . . . ?
C11 P1 C31 C32 -62.2(3) . . . . ?
Au1 P1 C31 C32 -172.5(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
P1 C31 C32 C33 -179.5(2) . . . . ?
C31 C32 C33 C34 2.0(5) . . . . ?
C32 C33 C34 C35 -2.6(5) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C32 C31 C36 C35 -1.4(4) . . . . ?
P1 C31 C36 C35 178.2(2) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
Au1 C41 C42 C43 179.4(2) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
C42 C43 C44 Cl2 -178.5(2) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
Cl2 C44 C45 C46 178.5(2) . . . . ?
C44 C45 C46 C41 0.3(5) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
Au1 C41 C46 C45 -179.5(2) . . . . ?

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.101


# start Validation Reply Form 
_vrf_PLAT307_lh5                 
; 
PROBLEM: Isolated Metal Atom (Unusual !) ................ 
RESPONSE: The structure suffers to a little extent (1%) from whole 
molecule disorder. Herein the complete molecule gets superimposed 
with itself rotated by about 180 degrees. As the superimposed atom 
positions are close to atom positions of the main component they 
could only be separated and modelled/refined for the Au atoms, 
So this atom is not "isolated" as the alert implies, the rest of 
the alterative orientation just couldn?t be modelled. 
;
####################################################################### 
# 
# 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_lh7
_database_code_depnum_ccdc_archive 'CCDC 1463889'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '7c in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.50 H38.50 Au Cl6.50 F3 P'
_chemical_formula_weight         872.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1272(4)
_cell_length_b                   14.5748(5)
_cell_length_c                   18.6371(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.632(3)
_cell_angle_gamma                90
_cell_volume                     3272.09(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43152
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      76.81

_exptl_crystal_description       'rhombus plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    14.088
_shelx_estimated_absorpt_T_min   0.283
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_T_max  5.336
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21080
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.669
_diffrn_reflns_theta_max         77.168
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6636
_reflns_number_gt                5335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+8.9205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6636
_refine_ls_number_parameters     361
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.60682(2) 0.54225(2) 0.64122(2) 0.02330(12) Uani 1 1 d . . . . .
Cl1 Cl 0.58510(14) 0.68785(11) 0.58675(9) 0.0317(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50910(14) 0.59554(12) 0.73565(9) 0.0336(4) Uani 1 1 d . . . . .
P1 P 0.63263(13) 0.40031(12) 0.69744(8) 0.0245(3) Uani 1 1 d . . . . .
C11 C 0.5019(5) 0.3362(5) 0.6922(3) 0.0269(14) Uani 1 1 d . . . . .
H11 H 0.5203 0.2752 0.7151 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4542(6) 0.3166(5) 0.6131(4) 0.0329(16) Uani 1 1 d . . . . .
H12A H 0.4309 0.3749 0.5887 0.039 Uiso 1 1 calc R U . . .
H12B H 0.5123 0.2885 0.5870 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3551(6) 0.2520(6) 0.6107(4) 0.0366(17) Uani 1 1 d . . . . .
H13A H 0.3245 0.2415 0.5598 0.044 Uiso 1 1 calc R U . . .
H13B H 0.3799 0.1920 0.6318 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2656(6) 0.2901(6) 0.6516(4) 0.0417(19) Uani 1 1 d . . . . .
H14A H 0.2054 0.2443 0.6521 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2337 0.3457 0.6266 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3109(6) 0.3148(6) 0.7300(4) 0.0399(18) Uani 1 1 d . . . . .
H15A H 0.2515 0.3449 0.7538 0.048 Uiso 1 1 calc R U . . .
H15B H 0.3324 0.2578 0.7570 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4112(6) 0.3786(5) 0.7336(4) 0.0368(17) Uani 1 1 d . . . . .
H16A H 0.4412 0.3889 0.7846 0.044 Uiso 1 1 calc R U . . .
H16B H 0.3882 0.4387 0.7120 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6808(6) 0.4211(5) 0.7933(4) 0.0320(15) Uani 1 1 d . . . . .
H21 H 0.6155 0.4475 0.8143 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7107(7) 0.3327(6) 0.8362(4) 0.0408(18) Uani 1 1 d . . . . .
H22A H 0.6476 0.2892 0.8289 0.049 Uiso 1 1 calc R U . . .
H22B H 0.7757 0.3033 0.8180 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7374(8) 0.3530(7) 0.9163(4) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.6692 0.3745 0.9357 0.065 Uiso 1 1 calc R U . . .
H23B H 0.7619 0.2958 0.9419 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8255(9) 0.4239(7) 0.9307(4) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.8964 0.3990 0.9175 0.069 Uiso 1 1 calc R U . . .
H24B H 0.8356 0.4381 0.9830 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7973(7) 0.5124(6) 0.8881(4) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.8604 0.5557 0.8966 0.053 Uiso 1 1 calc R U . . .
H25B H 0.7317 0.5417 0.9056 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7726(6) 0.4931(6) 0.8067(4) 0.0388(17) Uani 1 1 d . . . . .
H26A H 0.7490 0.5505 0.7809 0.047 Uiso 1 1 calc R U . . .
H26B H 0.8407 0.4707 0.7877 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7283(5) 0.3254(5) 0.6551(3) 0.0272(14) Uani 1 1 d . . . . .
H31 H 0.7062 0.3306 0.6019 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8513(6) 0.3570(6) 0.6677(4) 0.0349(16) Uani 1 1 d . . . . .
H32A H 0.8561 0.4231 0.6561 0.042 Uiso 1 1 calc R U . . .
H32B H 0.8803 0.3484 0.7191 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9212(7) 0.3018(6) 0.6203(5) 0.045(2) Uani 1 1 d . . . . .
H33A H 0.9998 0.3210 0.6302 0.054 Uiso 1 1 calc R U . . .
H33B H 0.8961 0.3147 0.5689 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9121(7) 0.1993(7) 0.6343(5) 0.052(2) Uani 1 1 d . . . . .
H34A H 0.9535 0.1653 0.6000 0.062 Uiso 1 1 calc R U . . .
H34B H 0.9467 0.1854 0.6838 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7921(7) 0.1667(6) 0.6260(4) 0.0442(19) Uani 1 1 d . . . . .
H35A H 0.7898 0.1013 0.6400 0.053 Uiso 1 1 calc R U . . .
H35B H 0.7608 0.1719 0.5747 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7203(7) 0.2227(5) 0.6727(4) 0.0369(17) Uani 1 1 d . . . . .
H36A H 0.7459 0.2123 0.7244 0.044 Uiso 1 1 calc R U . . .
H36B H 0.6421 0.2024 0.6634 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6868(5) 0.5046(5) 0.5552(3) 0.0258(14) Uani 1 1 d . . . . .
C42 C 0.6368(5) 0.4475(4) 0.5018(3) 0.0241(14) Uani 1 1 d . . . . .
H42 H 0.5663 0.4214 0.5066 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6896(6) 0.4281(5) 0.4412(4) 0.0294(14) Uani 1 1 d . . . . .
H43 H 0.6547 0.3893 0.4045 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7931(6) 0.4654(5) 0.4343(4) 0.0272(15) Uani 1 1 d . . . . .
C45 C 0.8430(6) 0.5226(5) 0.4882(4) 0.0306(15) Uani 1 1 d . . . . .
H45 H 0.9140 0.5480 0.4837 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7907(6) 0.5430(5) 0.5483(4) 0.0289(15) Uani 1 1 d . . . . .
H46 H 0.8251 0.5828 0.5846 0.035 Uiso 1 1 calc R U . . .
C48 C 0.8505(6) 0.4418(5) 0.3707(4) 0.0335(16) Uani 1 1 d . . . . .
F11 F 0.8588(7) 0.3522(4) 0.3598(4) 0.096(2) Uani 1 1 d . . . . .
F12 F 0.9514(5) 0.4740(5) 0.3718(3) 0.088(2) Uani 1 1 d . . . . .
F13 F 0.7963(6) 0.4669(6) 0.3085(3) 0.107(3) Uani 1 1 d . . . . .
C51 C 1.1492(7) 0.2005(6) 0.4007(4) 0.052(2) Uani 1 1 d D . . . .
H51 H 1.2266 0.2255 0.4065 0.062 Uiso 1 1 calc R U . . .
Cl3 Cl 1.08764(19) 0.22790(17) 0.47803(12) 0.0580(6) Uani 1 1 d D . . . .
Cl4 Cl 1.1569(4) 0.0815(2) 0.3916(2) 0.1082(13) Uani 1 1 d D . . . .
Cl5 Cl 1.0773(2) 0.2497(2) 0.32347(12) 0.0684(7) Uani 1 1 d D . . . .
C52 C 0.5497(18) 0.9910(10) 0.5007(7) 0.093(9) Uani 0.5 1 d D . P A -1
H52 H 0.6263 1.0061 0.4895 0.112 Uiso 0.5 1 calc R U P A -1
Cl6 Cl 0.5180(10) 1.0547(9) 0.5700(6) 0.148(6) Uani 0.5 1 d D . P A -1
Cl7 Cl 0.5465(8) 0.8831(7) 0.5344(7) 0.151(4) Uani 0.5 1 d D . P A -1
Cl8 Cl 0.4591(10) 0.9904(12) 0.4224(7) 0.179(9) Uani 0.5 1 d D . P A -1


_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 C41 2.042(6) . ?
Au1 P1 2.3237(17) . ?
Au1 Cl1 2.3540(16) . ?
Au1 Cl2 2.3636(16) . ?
P1 C11 1.833(7) . ?
P1 C31 1.836(7) . ?
P1 C21 1.839(7) . ?
C11 C16 1.543(9) . ?
C11 C12 1.547(9) . ?
C11 H11 1.0000 . ?
C12 C13 1.523(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.503(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.545(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.529(11) . ?
C21 C22 1.538(10) . ?
C21 H21 1.0000 . ?
C22 C23 1.520(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.487(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.533(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.539(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.537(10) . ?
C31 C32 1.553(9) . ?
C31 H31 1.0000 . ?
C32 C33 1.523(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.534(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C42 1.382(9) . ?
C41 C46 1.399(9) . ?
C42 C43 1.389(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(9) . ?
C44 C48 1.483(10) . ?
C45 C46 1.382(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 F12 1.308(10) . ?
C48 F13 1.317(10) . ?
C48 F11 1.327(9) . ?
C51 Cl3 1.745(8) . ?
C51 Cl4 1.747(8) . ?
C51 Cl5 1.748(8) . ?
C51 H51 1.0000 . ?
C52 Cl6 1.672(13) . ?
C52 Cl7 1.697(14) . ?
C52 Cl8 1.722(14) . ?
C52 H52 1.0000 . ?

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
C41 Au1 P1 93.63(19) . . ?
C41 Au1 Cl1 86.75(19) . . ?
P1 Au1 Cl1 178.25(6) . . ?
C41 Au1 Cl2 175.68(19) . . ?
P1 Au1 Cl2 90.57(6) . . ?
Cl1 Au1 Cl2 89.09(6) . . ?
C11 P1 C31 105.0(3) . . ?
C11 P1 C21 108.1(3) . . ?
C31 P1 C21 111.7(3) . . ?
C11 P1 Au1 111.1(2) . . ?
C31 P1 Au1 113.2(2) . . ?
C21 P1 Au1 107.6(2) . . ?
C16 C11 C12 109.9(6) . . ?
C16 C11 P1 115.5(5) . . ?
C12 C11 P1 111.8(4) . . ?
C16 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
P1 C11 H11 106.4 . . ?
C13 C12 C11 110.5(6) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.7(7) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.5(6) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 112.2(6) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 110.1(6) . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C26 C21 C22 111.5(6) . . ?
C26 C21 P1 114.5(5) . . ?
C22 C21 P1 113.3(5) . . ?
C26 C21 H21 105.5 . . ?
C22 C21 H21 105.5 . . ?
P1 C21 H21 105.5 . . ?
C23 C22 C21 111.0(7) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 112.3(8) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 112.2(7) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 111.3(7) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 110.0(7) . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C36 C31 C32 109.9(6) . . ?
C36 C31 P1 115.4(5) . . ?
C32 C31 P1 113.7(5) . . ?
C36 C31 H31 105.7 . . ?
C32 C31 H31 105.7 . . ?
P1 C31 H31 105.7 . . ?
C33 C32 C31 110.2(6) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.3(7) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 112.1(7) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 112.0(7) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 110.1(6) . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C31 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C42 C41 C46 120.0(6) . . ?
C42 C41 Au1 121.2(5) . . ?
C46 C41 Au1 118.7(5) . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.4(6) . . ?
C43 C44 C48 119.8(6) . . ?
C45 C44 C48 120.8(6) . . ?
C46 C45 C44 120.9(6) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 119.4(6) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
F12 C48 F13 106.6(8) . . ?
F12 C48 F11 105.6(7) . . ?
F13 C48 F11 100.2(7) . . ?
F12 C48 C44 115.4(6) . . ?
F13 C48 C44 114.0(6) . . ?
F11 C48 C44 113.7(7) . . ?
Cl3 C51 Cl4 109.8(4) . . ?
Cl3 C51 Cl5 111.5(4) . . ?
Cl4 C51 Cl5 110.8(5) . . ?
Cl3 C51 H51 108.2 . . ?
Cl4 C51 H51 108.2 . . ?
Cl5 C51 H51 108.2 . . ?
Cl6 C52 Cl7 102.2(10) . . ?
Cl6 C52 Cl8 118.5(13) . . ?
Cl7 C52 Cl8 105.7(11) . . ?
Cl6 C52 H52 110.0 . . ?
Cl7 C52 H52 110.0 . . ?
Cl8 C52 H52 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11 C16 172.0(5) . . . . ?
C21 P1 C11 C16 52.7(6) . . . . ?
Au1 P1 C11 C16 -65.2(5) . . . . ?
C31 P1 C11 C12 -61.3(6) . . . . ?
C21 P1 C11 C12 179.3(5) . . . . ?
Au1 P1 C11 C12 61.4(5) . . . . ?
C16 C11 C12 C13 -58.4(8) . . . . ?
P1 C11 C12 C13 172.0(5) . . . . ?
C11 C12 C13 C14 57.5(8) . . . . ?
C12 C13 C14 C15 -54.5(8) . . . . ?
C13 C14 C15 C16 53.7(9) . . . . ?
C14 C15 C16 C11 -54.9(8) . . . . ?
C12 C11 C16 C15 57.1(8) . . . . ?
P1 C11 C16 C15 -175.3(5) . . . . ?
C11 P1 C21 C26 -165.8(5) . . . . ?
C31 P1 C21 C26 79.1(6) . . . . ?
Au1 P1 C21 C26 -45.7(6) . . . . ?
C11 P1 C21 C22 64.7(6) . . . . ?
C31 P1 C21 C22 -50.4(6) . . . . ?
Au1 P1 C21 C22 -175.3(5) . . . . ?
C26 C21 C22 C23 55.3(9) . . . . ?
P1 C21 C22 C23 -173.6(6) . . . . ?
C21 C22 C23 C24 -54.4(10) . . . . ?
C22 C23 C24 C25 54.5(10) . . . . ?
C23 C24 C25 C26 -54.9(10) . . . . ?
C22 C21 C26 C25 -55.7(8) . . . . ?
P1 C21 C26 C25 173.9(5) . . . . ?
C24 C25 C26 C21 55.0(9) . . . . ?
C11 P1 C31 C36 -39.7(6) . . . . ?
C21 P1 C31 C36 77.3(6) . . . . ?
Au1 P1 C31 C36 -161.0(4) . . . . ?
C11 P1 C31 C32 -167.9(5) . . . . ?
C21 P1 C31 C32 -50.9(6) . . . . ?
Au1 P1 C31 C32 70.7(5) . . . . ?
C36 C31 C32 C33 59.0(8) . . . . ?
P1 C31 C32 C33 -170.0(5) . . . . ?
C31 C32 C33 C34 -56.9(8) . . . . ?
C32 C33 C34 C35 54.4(9) . . . . ?
C33 C34 C35 C36 -53.7(9) . . . . ?
C34 C35 C36 C31 55.5(9) . . . . ?
C32 C31 C36 C35 -57.8(8) . . . . ?
P1 C31 C36 C35 172.1(5) . . . . ?
C46 C41 C42 C43 0.0(10) . . . . ?
Au1 C41 C42 C43 175.4(5) . . . . ?
C41 C42 C43 C44 0.5(10) . . . . ?
C42 C43 C44 C45 -0.4(10) . . . . ?
C42 C43 C44 C48 177.9(6) . . . . ?
C43 C44 C45 C46 -0.2(10) . . . . ?
C48 C44 C45 C46 -178.5(7) . . . . ?
C44 C45 C46 C41 0.8(10) . . . . ?
C42 C41 C46 C45 -0.6(10) . . . . ?
Au1 C41 C46 C45 -176.1(5) . . . . ?
C43 C44 C48 F12 -174.5(7) . . . . ?
C45 C44 C48 F12 3.8(10) . . . . ?
C43 C44 C48 F13 61.6(10) . . . . ?
C45 C44 C48 F13 -120.1(9) . . . . ?
C43 C44 C48 F11 -52.4(10) . . . . ?
C45 C44 C48 F11 125.9(8) . . . . ?

_refine_diff_density_max         1.573
_refine_diff_density_min         -3.220
_refine_diff_density_rms         0.219

