# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Au43
_database_code_depnum_ccdc_archive 'CCDC 1533931'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 Au Cl F12 N3 P2'
_chemical_formula_sum            'C15 H11 Au Cl F12 N3 P2'
_chemical_formula_weight         755.62

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.6686(5)
_cell_length_b                   8.4908(6)
_cell_length_c                   17.6734(10)
_cell_angle_alpha                92.649(5)
_cell_angle_beta                 95.322(5)
_cell_angle_gamma                112.313(7)
_cell_volume                     1055.86(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3798
_cell_measurement_theta_min      3.6660
_cell_measurement_theta_max      25.8300

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    7.360
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9141
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             3717
_reflns_number_gt                2998
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0857P)²] 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         3717
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_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 0.86364(6) 0.59555(6) 0.30380(2) 0.03541(19) Uani 1 1 d . . . . .
Cl1 Cl 1.1094(5) 0.6143(6) 0.3892(2) 0.0672(11) Uani 1 1 d . . . . .
N1 N 1.0140(15) 0.7528(14) 0.2292(5) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.6533(14) 0.5731(13) 0.2287(5) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.6487(14) 0.4432(13) 0.3571(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 1.1983(19) 0.8363(18) 0.2370(7) 0.046(3) Uani 1 1 d . . . . .
H1 H 1.2718 0.8231 0.2792 0.055 Uiso 1 1 calc R U . . .
C2 C 1.285(2) 0.943(2) 0.1838(8) 0.060(4) Uani 1 1 d . . . . .
H2 H 1.4157 1.0019 0.1898 0.073 Uiso 1 1 calc R U . . .
C3 C 1.175(2) 0.961(2) 0.1218(8) 0.061(4) Uani 1 1 d . . . . .
H3 H 1.2325 1.0336 0.0857 0.073 Uiso 1 1 calc R U . . .
C4 C 0.979(2) 0.8709(19) 0.1121(7) 0.055(4) Uani 1 1 d . . . . .
H4 H 0.9041 0.8818 0.0698 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8994(17) 0.7642(15) 0.1680(6) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.6958(18) 0.6660(16) 0.1663(6) 0.040(3) Uani 1 1 d . . . . .
C7 C 0.5481(19) 0.6541(18) 0.1136(7) 0.048(3) Uani 1 1 d . . . . .
H7 H 0.5703 0.7148 0.0706 0.058 Uiso 1 1 calc R U . . .
C8 C 0.366(2) 0.551(2) 0.1251(8) 0.058(4) Uani 1 1 d . . . . .
H8 H 0.2652 0.5418 0.0890 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3278(18) 0.4597(17) 0.1897(7) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.2043 0.3911 0.1971 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4777(16) 0.4746(16) 0.2414(6) 0.038(3) Uani 1 1 d . . . . .
C11 C 0.4765(16) 0.4029(16) 0.3152(7) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.314(2) 0.3000(17) 0.3454(8) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.1953 0.2692 0.3174 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3288(19) 0.244(2) 0.4169(8) 0.055(4) Uani 1 1 d . . . . .
H13 H 0.2209 0.1739 0.4370 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5022(19) 0.2916(19) 0.4574(7) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.5127 0.2584 0.5064 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6618(19) 0.3881(17) 0.4267(6) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.7805 0.4161 0.4542 0.054 Uiso 1 1 calc R U . . .
P1 P 0.7387(5) -0.0120(5) 0.36126(19) 0.0482(8) Uani 1 1 d . . . . .
F1 F 0.867(2) 0.168(2) 0.378(2) 0.280(17) Uani 1 1 d . . . . .
F2 F 0.637(4) -0.118(4) 0.2876(15) 0.272(16) Uani 1 1 d . . . . .
F3 F 0.700(5) -0.182(3) 0.3869(12) 0.296(19) Uani 1 1 d . . . . .
F4 F 0.624(4) -0.003(2) 0.4217(13) 0.269(15) Uani 1 1 d . . . . .
F5 F 0.625(4) 0.081(3) 0.3244(10) 0.236(13) Uani 1 1 d . . . . .
F6 F 0.895(3) -0.0220(19) 0.3207(14) 0.217(12) Uani 1 1 d . . . . .
P2 P 0.2240(5) 0.7470(5) -0.08997(19) 0.0470(8) Uani 1 1 d . . . . .
F7 F 0.297(2) 0.779(2) -0.0032(6) 0.141(6) Uani 1 1 d . . . . .
F8 F 0.142(2) 0.687(3) -0.1724(7) 0.198(10) Uani 1 1 d . . . . .
F9 F 0.4114(16) 0.7289(15) -0.1099(8) 0.112(4) Uani 1 1 d . . . . .
F10 F 0.135(2) 0.5546(16) -0.0786(13) 0.184(9) Uani 1 1 d . . . . .
F11 F 0.0407(13) 0.7668(14) -0.0675(6) 0.086(3) Uani 1 1 d . . . . .
F12 F 0.3168(16) 0.9382(14) -0.1008(8) 0.110(4) 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 N2 1.935(9) . ?
Au1 N3 2.014(9) . ?
Au1 N1 2.032(9) . ?
Au1 Cl1 2.253(3) . ?
N1 C1 1.309(16) . ?
N1 C5 1.360(15) . ?
N2 C10 1.334(15) . ?
N2 C6 1.378(14) . ?
N3 C15 1.346(14) . ?
N3 C11 1.363(15) . ?
C1 C2 1.370(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.37(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.462(17) . ?
C6 C7 1.366(17) . ?
C7 C8 1.38(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.465(16) . ?
C11 C12 1.394(17) . ?
C12 C13 1.380(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(18) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
P1 F3 1.461(15) . ?
P1 F4 1.463(13) . ?
P1 F1 1.466(17) . ?
P1 F6 1.482(12) . ?
P1 F5 1.508(14) . ?
P1 F2 1.510(17) . ?
P2 F8 1.515(13) . ?
P2 F12 1.534(11) . ?
P2 F10 1.544(13) . ?
P2 F7 1.558(11) . ?
P2 F11 1.561(9) . ?
P2 F9 1.572(10) . ?

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
N2 Au1 N3 81.0(4) . . ?
N2 Au1 N1 81.9(4) . . ?
N3 Au1 N1 162.7(4) . . ?
N2 Au1 Cl1 178.1(3) . . ?
N3 Au1 Cl1 99.1(3) . . ?
N1 Au1 Cl1 98.1(3) . . ?
C1 N1 C5 122.3(10) . . ?
C1 N1 Au1 125.9(8) . . ?
C5 N1 Au1 111.8(8) . . ?
C10 N2 C6 124.2(10) . . ?
C10 N2 Au1 118.8(8) . . ?
C6 N2 Au1 117.0(8) . . ?
C15 N3 C11 120.9(10) . . ?
C15 N3 Au1 126.9(9) . . ?
C11 N3 Au1 112.1(7) . . ?
N1 C1 C2 121.0(12) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.0(14) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.8(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.7(12) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 119.3(12) . . ?
N1 C5 C6 117.0(9) . . ?
C4 C5 C6 123.7(11) . . ?
C7 C6 N2 117.6(11) . . ?
C7 C6 C5 130.1(10) . . ?
N2 C6 C5 112.3(10) . . ?
C6 C7 C8 119.1(11) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 121.7(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 117.9(12) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 119.6(11) . . ?
N2 C10 C11 111.6(10) . . ?
C9 C10 C11 128.8(11) . . ?
N3 C11 C12 118.6(10) . . ?
N3 C11 C10 116.5(10) . . ?
C12 C11 C10 124.9(11) . . ?
C13 C12 C11 120.1(12) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.3(12) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.5(12) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
N3 C15 C14 120.5(12) . . ?
N3 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
F3 P1 F4 81.9(8) . . ?
F3 P1 F1 142(2) . . ?
F4 P1 F1 92.7(13) . . ?
F3 P1 F6 90.7(10) . . ?
F4 P1 F6 162.2(17) . . ?
F1 P1 F6 83.1(9) . . ?
F3 P1 F5 137.0(19) . . ?
F4 P1 F5 79.2(13) . . ?
F1 P1 F5 77.5(13) . . ?
F6 P1 F5 116.4(15) . . ?
F3 P1 F2 81.1(15) . . ?
F4 P1 F2 117.9(18) . . ?
F1 P1 F2 133(2) . . ?
F6 P1 F2 76.6(13) . . ?
F5 P1 F2 74.3(10) . . ?
F8 P2 F12 97.0(11) . . ?
F8 P2 F10 83.5(13) . . ?
F12 P2 F10 178.8(9) . . ?
F8 P2 F7 171.0(12) . . ?
F12 P2 F7 92.0(9) . . ?
F10 P2 F7 87.5(11) . . ?
F8 P2 F11 93.7(8) . . ?
F12 P2 F11 91.5(6) . . ?
F10 P2 F11 89.6(6) . . ?
F7 P2 F11 86.8(7) . . ?
F8 P2 F9 88.0(8) . . ?
F12 P2 F9 88.3(6) . . ?
F10 P2 F9 90.6(7) . . ?
F7 P2 F9 91.4(8) . . ?
F11 P2 F9 178.2(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 Cl1 0.93 2.83 3.382(14) 119.2 .
C1 H1 Cl1 0.93 2.75 3.331(13) 121.4 .

_refine_diff_density_max         2.210
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.231

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Au5w
_database_code_depnum_ccdc_archive 'CCDC 1520286'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Au Cl N4, 2(F6 P)'
_chemical_formula_sum            'C20 H14 Au Cl F12 N4 P2'
_chemical_formula_weight         832.71

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'
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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.2833(3)
_cell_length_b                   26.6772(10)
_cell_length_c                   13.7648(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.968(4)
_cell_angle_gamma                90
_cell_volume                     2660.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4245
_cell_measurement_theta_min      3.7980
_cell_measurement_theta_max      29.1500

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.0186
_exptl_absorpt_coefficient_mu    5.855
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13740
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             4699
_reflns_number_gt                3087
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0818P)²] 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         4699
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7700(15) 0.3568(4) 0.7254(9) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.6686 0.3636 0.7592 0.052 Uiso 1 1 calc R U . . .
C2 C 0.8726(17) 0.3953(4) 0.6968(11) 0.058(4) Uani 1 1 d . . . . .
H2 H 0.8406 0.4282 0.7101 0.069 Uiso 1 1 calc R U . . .
C3 C 1.0257(16) 0.3857(4) 0.6475(11) 0.055(4) Uani 1 1 d . . . . .
H3 H 1.0966 0.4119 0.6271 0.067 Uiso 1 1 calc R U . . .
C4 C 1.0695(15) 0.3379(4) 0.6299(10) 0.047(3) Uani 1 1 d . . . . .
H4 H 1.1745 0.3312 0.5990 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9651(13) 0.2990(3) 0.6558(8) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.9939(13) 0.2463(3) 0.6374(9) 0.035(2) Uani 1 1 d . . . . .
C7 C 1.1303(13) 0.2236(4) 0.5924(9) 0.042(3) Uani 1 1 d . . . . .
H7 H 1.2228 0.2433 0.5703 0.050 Uiso 1 1 calc R U . . .
C8 C 1.1352(14) 0.1722(3) 0.5787(9) 0.038(3) Uani 1 1 d . . . . .
C9 C 0.9974(13) 0.1430(4) 0.6156(9) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.9990 0.1083 0.6091 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8613(13) 0.1657(3) 0.6609(9) 0.037(3) Uani 1 1 d . . . . .
C11 C 0.7078(12) 0.1425(4) 0.7072(9) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.6764(15) 0.0918(4) 0.7081(10) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.7508 0.0698 0.6772 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5365(15) 0.0746(4) 0.7545(12) 0.061(4) Uani 1 1 d . . . . .
H13 H 0.5127 0.0404 0.7555 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4242(18) 0.1083(5) 0.8021(13) 0.074(5) Uani 1 1 d . . . . .
H14 H 0.3302 0.0963 0.8368 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4569(15) 0.1581(4) 0.7961(10) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.3822 0.1808 0.8249 0.063 Uiso 1 1 calc R U . . .
C16 C 1.2907(15) 0.1502(4) 0.5320(9) 0.040(3) Uani 1 1 d . . . . .
C17 C 1.2968(18) 0.0987(4) 0.5095(11) 0.062(4) Uani 1 1 d . . . . .
H17 H 1.2068 0.0768 0.5272 0.074 Uiso 1 1 calc R U . . .
C18 C 1.4442(19) 0.0815(5) 0.4591(13) 0.075(5) Uani 1 1 d . . . . .
H18 H 1.4519 0.0479 0.4415 0.090 Uiso 1 1 calc R U . . .
C19 C 1.5758(18) 0.1152(6) 0.4369(12) 0.076(5) Uani 1 1 d . . . . .
H19 H 1.6771 0.1047 0.4062 0.091 Uiso 1 1 calc R U . . .
C20 C 1.5546(17) 0.1660(4) 0.4614(13) 0.068(4) Uani 1 1 d . . . . .
H20 H 1.6406 0.1892 0.4436 0.081 Uiso 1 1 calc R U . . .
N1 N 0.8111(11) 0.3098(3) 0.7064(7) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.8637(10) 0.2160(3) 0.6703(7) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.5948(11) 0.1747(3) 0.7492(7) 0.037(2) Uani 1 1 d . . . . .
N4 N 1.4154(13) 0.1821(4) 0.5092(9) 0.060(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4487(4) 0.28348(11) 0.8150(3) 0.0638(10) Uani 1 1 d . . . . .
Au1 Au 0.67235(5) 0.24722(2) 0.73735(3) 0.03539(18) Uani 1 1 d . . . . .
F1 F 0.8435(17) 0.2024(6) 0.9318(10) 0.183(7) Uani 1 1 d . . . . .
F2 F 1.1941(17) 0.1428(6) 0.9838(10) 0.186(7) Uani 1 1 d . . . . .
F3 F 0.909(3) 0.1344(5) 0.979(2) 0.37(2) Uani 1 1 d . . . . .
F4 F 1.007(2) 0.1973(8) 1.0541(11) 0.233(11) Uani 1 1 d . . . . .
F5 F 1.135(3) 0.2126(5) 0.943(3) 0.37(2) Uani 1 1 d . . . . .
F6 F 1.0365(18) 0.1553(9) 0.8547(10) 0.233(10) Uani 1 1 d . . . . .
P1 P 1.0185(4) 0.17261(13) 0.9565(3) 0.0512(8) Uani 1 1 d . . . . .
F7 F 0.861(4) 0.0386(13) 0.214(2) 0.391(19) Uani 1 1 d . . . . .
F8 F 0.7304(16) 0.0226(4) 0.3190(17) 0.214(10) Uani 1 1 d . . . . .
F9 F 0.9590(15) 0.0706(4) 0.3530(14) 0.182(8) Uani 1 1 d . . . . .
F10 F 1.002(4) -0.0088(8) 0.3889(13) 0.270(11) Uani 1 1 d . . . . .
F11 F 1.1262(16) 0.0180(4) 0.2789(14) 0.185(8) Uani 1 1 d . . . . .
F12 F 0.9066(14) -0.0342(4) 0.2705(13) 0.167(7) Uani 1 1 d . . . . .
P2 P 0.9300(5) 0.01953(11) 0.3038(4) 0.0636(11) 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
C1 N1 1.323(12) . ?
C1 C2 1.352(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.344(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(14) . ?
C4 H4 0.9300 . ?
C5 N1 1.410(12) . ?
C5 C6 1.449(12) . ?
C6 N2 1.359(12) . ?
C6 C7 1.365(14) . ?
C7 C8 1.385(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(14) . ?
C8 C16 1.481(14) . ?
C9 C10 1.367(14) . ?
C9 H9 0.9300 . ?
C10 N2 1.348(12) . ?
C10 C11 1.479(14) . ?
C11 N3 1.359(13) . ?
C11 C12 1.373(13) . ?
C12 C13 1.338(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.420(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.354(16) . ?
C14 H14 0.9300 . ?
C15 N3 1.325(13) . ?
C15 H15 0.9300 . ?
C16 N4 1.306(14) . ?
C16 C17 1.409(15) . ?
C17 C18 1.414(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(19) . ?
C19 H19 0.9300 . ?
C20 N4 1.336(15) . ?
C20 H20 0.9300 . ?
N1 Au1 2.020(8) . ?
N2 Au1 1.938(8) . ?
N3 Au1 2.027(7) . ?
Cl1 Au1 2.257(3) . ?
F1 P1 1.510(9) . ?
F2 P1 1.521(10) . ?
F3 P1 1.351(13) . ?
F4 P1 1.506(13) . ?
F5 P1 1.387(13) . ?
F6 P1 1.493(13) . ?
F7 P2 1.38(2) . ?
F8 P2 1.492(10) . ?
F9 P2 1.525(10) . ?
F10 P2 1.446(18) . ?
F11 P2 1.505(10) . ?
F12 P2 1.510(10) . ?

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 C1 C2 121.3(10) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.9(10) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 118.8(11) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.9(11) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 N1 118.1(9) . . ?
C4 C5 C6 127.0(9) . . ?
N1 C5 C6 115.0(8) . . ?
N2 C6 C7 117.0(8) . . ?
N2 C6 C5 113.5(8) . . ?
C7 C6 C5 129.4(9) . . ?
C6 C7 C8 122.0(9) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 118.1(9) . . ?
C7 C8 C16 119.0(9) . . ?
C9 C8 C16 122.8(8) . . ?
C10 C9 C8 119.8(9) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 118.8(8) . . ?
N2 C10 C11 112.2(8) . . ?
C9 C10 C11 128.9(8) . . ?
N3 C11 C12 120.7(10) . . ?
N3 C11 C10 116.0(8) . . ?
C12 C11 C10 123.4(9) . . ?
C13 C12 C11 118.6(11) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.5(10) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.6(11) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N3 C15 C14 120.3(11) . . ?
N3 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N4 C16 C17 122.9(10) . . ?
N4 C16 C8 115.3(9) . . ?
C17 C16 C8 121.7(10) . . ?
C16 C17 C18 117.9(12) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 118.7(12) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 118.7(11) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N4 C20 C19 122.3(11) . . ?
N4 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C1 N1 C5 120.0(9) . . ?
C1 N1 Au1 127.9(7) . . ?
C5 N1 Au1 112.1(6) . . ?
C10 N2 C6 124.2(8) . . ?
C10 N2 Au1 118.1(6) . . ?
C6 N2 Au1 117.7(6) . . ?
C15 N3 C11 121.3(9) . . ?
C15 N3 Au1 126.1(7) . . ?
C11 N3 Au1 112.5(6) . . ?
C20 N4 C16 119.5(10) . . ?
N2 Au1 N1 81.6(3) . . ?
N2 Au1 N3 81.3(3) . . ?
N1 Au1 N3 162.9(3) . . ?
N2 Au1 Cl1 179.8(3) . . ?
N1 Au1 Cl1 98.5(2) . . ?
N3 Au1 Cl1 98.7(2) . . ?
F3 P1 F6 95.5(15) . . ?
F3 P1 F4 92.0(14) . . ?
F6 P1 F4 171.9(14) . . ?
F3 P1 F5 174(2) . . ?
F6 P1 F5 89.7(15) . . ?
F4 P1 F5 82.9(15) . . ?
F3 P1 F1 86.9(11) . . ?
F6 P1 F1 96.1(7) . . ?
F4 P1 F1 81.3(7) . . ?
F5 P1 F1 94.5(12) . . ?
F3 P1 F2 92.7(12) . . ?
F6 P1 F2 85.3(7) . . ?
F4 P1 F2 97.4(7) . . ?
F5 P1 F2 85.8(12) . . ?
F1 P1 F2 178.7(8) . . ?
F7 P2 F10 169.8(19) . . ?
F7 P2 F8 80.6(14) . . ?
F10 P2 F8 101.0(14) . . ?
F7 P2 F12 93.3(18) . . ?
F10 P2 F12 76.6(10) . . ?
F8 P2 F12 90.8(6) . . ?
F7 P2 F11 94.1(15) . . ?
F10 P2 F11 84.2(12) . . ?
F8 P2 F11 174.6(12) . . ?
F12 P2 F11 89.1(6) . . ?
F7 P2 F9 95.2(16) . . ?
F10 P2 F9 94.9(12) . . ?
F8 P2 F9 88.9(6) . . ?
F12 P2 F9 171.3(11) . . ?
F11 P2 F9 92.0(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl1 0.93 2.82 3.380(12) 119.4 .
C2 H2 F11 0.93 2.39 3.204(15) 146.3 4_566
C3 H3 F7 0.93 2.53 3.23(2) 132.0 4_666
C7 H7 N4 0.93 2.36 2.711(14) 101.7 .
C15 H15 Cl1 0.93 2.79 3.356(11) 120.4 .
C19 H19 F8 0.93 2.55 3.222(18) 129.8 1_655
C19 H19 F9 0.93 2.43 3.348(17) 170.1 1_655

_refine_diff_density_max         1.483
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.196

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Au14azot2
_database_code_depnum_ccdc_archive 'CCDC 1520287'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Au Cl N4, 2(F6 P)'
_chemical_formula_sum            'C20 H14 Au Cl F12 N4 P2'
_chemical_formula_weight         832.71

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7820(4)
_cell_length_b                   14.9666(6)
_cell_length_c                   28.1505(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4964.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    134.3(8)
_cell_measurement_reflns_used    5696
_cell_measurement_theta_min      4.2150
_cell_measurement_theta_max      29.1690

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      134.3(8)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15477
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.372
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4382
_reflns_number_gt                3690
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0116P)²+149.2429P] 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         4382
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_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
C1 C 0.5236(9) 0.4538(8) 0.3765(4) 0.027(2) Uani 1 1 d . . . . .
H1 H 0.5592 0.5023 0.3622 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5871(9) 0.3896(9) 0.3987(4) 0.034(3) Uani 1 1 d . . . . .
H2 H 0.6657 0.3950 0.3997 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5359(9) 0.3179(9) 0.4192(4) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.5789 0.2738 0.4340 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4180(8) 0.3115(7) 0.4176(4) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.3817 0.2631 0.4317 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3556(8) 0.3764(8) 0.3954(4) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.2308(8) 0.3790(7) 0.3920(4) 0.019(2) Uani 1 1 d . . . . .
C7 C 0.1553(8) 0.3146(7) 0.4063(4) 0.019(2) Uani 1 1 d . . . . .
H7 H 0.1814 0.2622 0.4203 0.022 Uiso 1 1 calc R U . . .
C8 C 0.0405(8) 0.3281(6) 0.3998(4) 0.017(2) Uani 1 1 d . . . . .
C9 C 0.0021(8) 0.4090(7) 0.3792(4) 0.020(2) Uani 1 1 d . . . . .
H9 H -0.0751 0.4196 0.3752 0.024 Uiso 1 1 calc R U . . .
C10 C 0.0803(8) 0.4716(7) 0.3652(3) 0.019(2) Uani 1 1 d . . . . .
C11 C 0.0626(8) 0.5577(6) 0.3420(3) 0.019(2) Uani 1 1 d . . . . .
C12 C -0.0433(9) 0.5949(7) 0.3337(4) 0.027(3) Uani 1 1 d . . . . .
H12 H -0.1086 0.5656 0.3438 0.032 Uiso 1 1 calc R U . . .
C13 C -0.0512(9) 0.6758(7) 0.3102(4) 0.027(2) Uani 1 1 d . . . . .
H13 H -0.1220 0.7006 0.3039 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0460(9) 0.7198(7) 0.2961(4) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.0415 0.7742 0.2803 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1506(9) 0.6816(7) 0.3059(4) 0.024(2) Uani 1 1 d . . . . .
H15 H 0.2166 0.7107 0.2965 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0427(8) 0.2582(7) 0.4129(4) 0.019(2) Uani 1 1 d . . . . .
C17 C -0.0191(9) 0.1955(7) 0.4482(4) 0.022(2) Uani 1 1 d . . . . .
H17 H 0.0490 0.1975 0.4649 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0990(9) 0.1303(7) 0.4580(4) 0.028(2) Uani 1 1 d . . . . .
H18 H -0.0851 0.0872 0.4810 0.033 Uiso 1 1 calc R U . . .
C19 C -0.1992(10) 0.1302(7) 0.4331(4) 0.031(3) Uani 1 1 d . . . . .
H19 H -0.2534 0.0874 0.4408 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1454(9) 0.2502(7) 0.3893(4) 0.025(2) Uani 1 1 d . . . . .
H20 H -0.1610 0.2914 0.3654 0.030 Uiso 1 1 calc R U . . .
N1 N 0.4104(6) 0.4468(5) 0.3753(3) 0.0173(18) Uani 1 1 d . . . . .
N2 N 0.1919(6) 0.4513(5) 0.3721(3) 0.0164(17) Uani 1 1 d . . . . .
N3 N 0.1576(7) 0.6036(6) 0.3285(3) 0.0209(19) Uani 1 1 d . . . . .
N4 N -0.2235(8) 0.1883(6) 0.3980(3) 0.030(2) Uani 1 1 d . . . . .
F1 F 0.2062(13) 0.5024(7) 0.2458(3) 0.115(5) Uani 1 1 d . . . . .
F2 F 0.2777(8) 0.3061(5) 0.2174(3) 0.055(2) Uani 1 1 d . . . . .
F3 F 0.2622(6) 0.4394(5) 0.1775(2) 0.0420(17) Uani 1 1 d . . . . .
F4 F 0.1181(7) 0.3829(7) 0.2177(4) 0.077(3) Uani 1 1 d . . . . .
F5 F 0.2301(12) 0.3740(6) 0.2839(3) 0.095(4) Uani 1 1 d . . . . .
F6 F 0.3715(9) 0.4250(7) 0.2413(5) 0.121(5) Uani 1 1 d . . . . .
F7 F 0.2140(7) 0.6181(4) 0.4332(2) 0.0424(18) Uani 1 1 d . . . . .
F8 F 0.1795(6) 0.5676(4) 0.5427(2) 0.0320(15) Uani 1 1 d . . . . .
F9 F 0.0726(5) 0.6326(4) 0.4860(2) 0.0372(16) Uani 1 1 d . . . . .
F10 F 0.1491(7) 0.4968(4) 0.4730(2) 0.049(2) Uani 1 1 d . . . . .
F11 F 0.3213(6) 0.5529(5) 0.4895(3) 0.052(2) Uani 1 1 d . . . . .
F12 F 0.2451(5) 0.6880(4) 0.5024(2) 0.0301(14) Uani 1 1 d . . . . .
P1 P 0.2460(3) 0.4074(2) 0.23085(11) 0.0329(7) Uani 1 1 d . . . . .
P2 P 0.1961(3) 0.59173(18) 0.48832(10) 0.0243(6) Uani 1 1 d . . . . .
Cl1 Cl 0.4281(2) 0.63819(19) 0.31821(10) 0.0313(6) Uani 1 1 d . . . . .
Au1 Au 0.30130(3) 0.53913(3) 0.34713(2) 0.01743(13) 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
C1 N1 1.338(13) . ?
C1 C2 1.369(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(15) . ?
C4 H4 0.9300 . ?
C5 N1 1.360(13) . ?
C5 C6 1.475(13) . ?
C6 N2 1.302(12) . ?
C6 C7 1.372(14) . ?
C7 C8 1.380(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.417(14) . ?
C8 C16 1.480(13) . ?
C9 C10 1.372(14) . ?
C9 H9 0.9300 . ?
C10 N2 1.363(12) . ?
C10 C11 1.459(14) . ?
C11 N3 1.367(13) . ?
C11 C12 1.387(15) . ?
C12 C13 1.383(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(15) . ?
C14 H14 0.9300 . ?
C15 N3 1.333(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(14) . ?
C16 C20 1.386(14) . ?
C17 C18 1.383(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(16) . ?
C18 H18 0.9300 . ?
C19 N4 1.346(15) . ?
C19 H19 0.9300 . ?
C20 N4 1.328(14) . ?
C20 H20 0.9300 . ?
N1 Au1 2.047(8) . ?
N2 Au1 1.971(7) . ?
N3 Au1 2.017(8) . ?
F1 P1 1.555(9) . ?
F2 P1 1.606(8) . ?
F3 P1 1.587(7) . ?
F4 P1 1.593(9) . ?
F5 P1 1.586(9) . ?
F6 P1 1.531(10) . ?
F7 P2 1.616(7) . ?
F8 P2 1.586(7) . ?
F9 P2 1.580(7) . ?
F10 P2 1.585(7) . ?
F11 P2 1.586(7) . ?
F12 P2 1.603(6) . ?
Cl1 Au1 2.257(3) . ?

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 C1 C2 120.1(11) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.4(10) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.9(11) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 119.0(9) . . ?
N1 C5 C6 115.2(9) . . ?
C4 C5 C6 125.8(10) . . ?
N2 C6 C7 118.9(9) . . ?
N2 C6 C5 113.7(9) . . ?
C7 C6 C5 127.5(9) . . ?
C6 C7 C8 119.5(9) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 119.5(9) . . ?
C7 C8 C16 120.8(9) . . ?
C9 C8 C16 119.6(9) . . ?
C10 C9 C8 119.2(9) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 117.0(9) . . ?
N2 C10 C11 113.5(9) . . ?
C9 C10 C11 129.5(9) . . ?
N3 C11 C12 119.3(9) . . ?
N3 C11 C10 116.8(9) . . ?
C12 C11 C10 123.9(9) . . ?
C13 C12 C11 119.5(10) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.0(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.0(10) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 120.8(10) . . ?
N3 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C20 117.2(10) . . ?
C17 C16 C8 121.4(9) . . ?
C20 C16 C8 121.4(9) . . ?
C18 C17 C16 118.7(10) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 119.1(10) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N4 C19 C18 123.8(10) . . ?
N4 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N4 C20 C16 125.2(10) . . ?
N4 C20 H20 117.4 . . ?
C16 C20 H20 117.4 . . ?
C1 N1 C5 121.5(9) . . ?
C1 N1 Au1 125.6(7) . . ?
C5 N1 Au1 112.7(6) . . ?
C6 N2 C10 125.9(8) . . ?
C6 N2 Au1 118.5(6) . . ?
C10 N2 Au1 115.5(7) . . ?
C15 N3 C11 121.4(9) . . ?
C15 N3 Au1 126.5(7) . . ?
C11 N3 Au1 112.0(7) . . ?
C20 N4 C19 116.1(10) . . ?
F6 P1 F1 94.7(8) . . ?
F6 P1 F5 89.3(8) . . ?
F1 P1 F5 89.9(5) . . ?
F6 P1 F4 175.8(7) . . ?
F1 P1 F4 89.3(7) . . ?
F5 P1 F4 92.0(6) . . ?
F6 P1 F3 90.7(6) . . ?
F1 P1 F3 90.9(5) . . ?
F5 P1 F3 179.2(5) . . ?
F4 P1 F3 88.0(5) . . ?
F6 P1 F2 89.0(6) . . ?
F1 P1 F2 175.3(7) . . ?
F5 P1 F2 87.2(5) . . ?
F4 P1 F2 87.1(5) . . ?
F3 P1 F2 92.0(4) . . ?
F9 P2 F10 90.8(4) . . ?
F9 P2 F11 178.2(4) . . ?
F10 P2 F11 90.1(5) . . ?
F9 P2 F8 90.8(4) . . ?
F10 P2 F8 90.9(4) . . ?
F11 P2 F8 90.6(4) . . ?
F9 P2 F12 89.6(4) . . ?
F10 P2 F12 178.4(4) . . ?
F11 P2 F12 89.4(4) . . ?
F8 P2 F12 90.6(3) . . ?
F9 P2 F7 89.2(4) . . ?
F10 P2 F7 90.1(4) . . ?
F11 P2 F7 89.3(4) . . ?
F8 P2 F7 178.9(4) . . ?
F12 P2 F7 88.4(4) . . ?
N2 Au1 N3 82.1(3) . . ?
N2 Au1 N1 79.8(3) . . ?
N3 Au1 N1 161.8(3) . . ?
N2 Au1 Cl1 179.2(2) . . ?
N3 Au1 Cl1 98.5(3) . . ?
N1 Au1 Cl1 99.6(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 F8 0.93 2.50 3.270(13) 140.0 5_666
C2 H2 F3 0.93 2.54 3.069(14) 116.2 6_656
C4 H4 F7 0.93 2.45 3.316(13) 155.5 7_655
C4 H4 F9 0.93 2.54 3.299(13) 139.3 7_655
C7 H7 F7 0.93 2.51 3.405(12) 161.4 7_655
C9 H9 F3 0.93 2.44 3.278(12) 149.5 6_556
C12 H12 F3 0.93 2.50 3.280(13) 141.8 6_556
C13 H13 F2 0.93 2.49 3.395(14) 163.4 4
C14 H14 F4 0.93 2.49 3.139(14) 127.3 4
C15 H15 Cl1 0.93 2.79 3.352(11) 120.2 .
C15 H15 F5 0.93 2.55 3.264(14) 134.1 7_665
C18 H18 F11 0.93 2.51 3.254(13) 137.1 3_456
C19 H19 F8 0.93 2.49 3.357(13) 154.3 3_456
C20 H20 F2 0.93 2.45 3.248(13) 143.6 6_556

_refine_diff_density_max         3.471
_refine_diff_density_min         -3.266
_refine_diff_density_rms         0.199

_shelxl_version_number           2014/6

