# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1024826'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_date             2014-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        '[2-(2,4-difluorophenylpyridine-κ'
_chemical_formula_moiety         '2(C29 H7 Au F17 N), C H2 Cl2'
_chemical_formula_sum            'C59 H16 Au2 Cl2 F34 N2'
_chemical_formula_weight         1863.57
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4911(4)
_cell_length_b                   10.3695(4)
_cell_length_c                   17.1054(11)
_cell_angle_alpha                98.487(4)
_cell_angle_beta                 100.945(5)
_cell_angle_gamma                92.939(4)
_cell_volume                     1457.63(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8632
_cell_measurement_theta_min      2.8987
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.271
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.905
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   27.00   54.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   57.0000   30.0000 18

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00  -10.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   57.0000    0.0000 18

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   10.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -60.0000  108.5357 26

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   39.50   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   60.0000    1.3542 21

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   49.50   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -60.0000    1.5786 61

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   91.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   60.0000  -76.3460 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   95.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   60.0000  149.4857 66

#__ type_ start__ end____ width___ exp.time_
  8 omega   -6.00   75.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   38.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega  -55.00   47.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -38.0000  150.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0062626000
_diffrn_orient_matrix_UB_12      0.0105636000
_diffrn_orient_matrix_UB_13      -0.0404638000
_diffrn_orient_matrix_UB_21      0.0840941000
_diffrn_orient_matrix_UB_22      0.0170659000
_diffrn_orient_matrix_UB_23      0.0075348000
_diffrn_orient_matrix_UB_31      0.0133269000
_diffrn_orient_matrix_UB_32      -0.0664184000
_diffrn_orient_matrix_UB_33      -0.0116738000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6244
_reflns_number_total             7227

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C30-Cl1 = C30-Cl2A = C30-Cl2B
 1.78 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim Cl1 \\sim Cl2A \\sim Cl2B: within 3A with sigma of 0.005 and sigma
for terminal atoms of 0.01
4. Others
 Sof(H30C)=Sof(H30D)=Sof(Cl2B)=0.5*(1-FVAR(2))
 Sof(H30A)=Sof(H30B)=Sof(Cl2A)=0.5*FVAR(2)
 Fixed Sof: C30(0.5) Cl1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30(H30C,H30D)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.96138(2) 0.27170(2) 0.23514(2) 0.03028(6) Uani 1 1 d . . . . .
C1 C 1.0920(5) 0.4449(4) 0.2510(3) 0.0297(9) Uani 1 1 d . . . . .
C2 C 1.0232(5) 0.5610(4) 0.2664(3) 0.0320(9) Uani 1 1 d . . . . .
C3 C 1.1141(6) 0.6792(4) 0.2795(3) 0.0388(11) Uani 1 1 d . . . . .
C4 C 1.2744(5) 0.6831(4) 0.2777(3) 0.0373(10) Uani 1 1 d . . . . .
C5 C 1.3446(5) 0.5678(4) 0.2631(3) 0.0354(10) Uani 1 1 d . . . . .
C6 C 1.2521(5) 0.4511(4) 0.2503(3) 0.0298(9) Uani 1 1 d . . . . .
C7 C 0.8444(5) 0.3086(4) 0.1234(3) 0.0307(9) Uani 1 1 d . . . . .
C8 C 0.9282(6) 0.3208(5) 0.0628(3) 0.0464(12) Uani 1 1 d . . . . .
C9 C 0.8568(7) 0.3465(6) -0.0124(3) 0.0546(14) Uani 1 1 d . . . . .
C10 C 0.6945(7) 0.3576(5) -0.0295(3) 0.0496(13) Uani 1 1 d . . . . .
C11 C 0.6066(6) 0.3452(5) 0.0288(3) 0.0427(11) Uani 1 1 d . . . . .
C12 C 0.6841(5) 0.3217(4) 0.1029(3) 0.0367(10) Uani 1 1 d . . . . .
C13 C 1.0979(5) 0.2415(4) 0.3438(3) 0.0317(9) Uani 1 1 d . . . . .
C14 C 1.1024(5) 0.3193(4) 0.4165(3) 0.0338(10) Uani 1 1 d . . . . .
C15 C 1.1976(5) 0.2980(5) 0.4874(3) 0.0385(10) Uani 1 1 d . . . . .
C16 C 1.2952(5) 0.1964(4) 0.4856(3) 0.0380(10) Uani 1 1 d . . . . .
C17 C 1.2986(5) 0.1185(4) 0.4149(3) 0.0371(10) Uani 1 1 d . . . . .
C18 C 1.2010(5) 0.1414(4) 0.3443(3) 0.0345(10) Uani 1 1 d . . . . .
C19 C 0.8439(7) 0.0015(5) 0.1541(3) 0.0536(14) Uani 1 1 d . . . . .
H19 H 0.8930 0.0309 0.1151 0.064 Uiso 1 1 calc R . . . .
C20 C 0.7851(7) -0.1269(5) 0.1420(4) 0.0677(18) Uani 1 1 d . . . . .
H20 H 0.7965 -0.1834 0.0963 0.081 Uiso 1 1 calc R . . . .
C21 C 0.7102(7) -0.1707(6) 0.1975(5) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.6691 -0.2574 0.1904 0.091 Uiso 1 1 calc R . . . .
C22 C 0.6961(6) -0.0830(6) 0.2653(4) 0.0642(18) Uani 1 1 d . . . . .
H22 H 0.6452 -0.1112 0.3041 0.077 Uiso 1 1 calc R . . . .
C23 C 0.7570(5) 0.0444(5) 0.2751(3) 0.0483(13) Uani 1 1 d . . . . .
C24 C 0.7378(5) 0.1400(5) 0.3455(3) 0.0478(13) Uani 1 1 d . . . . .
C25 C 0.7944(6) 0.1189(6) 0.4242(4) 0.0625(17) Uani 1 1 d . . . . .
C26 C 0.7735(8) 0.2008(8) 0.4912(4) 0.076(2) Uani 1 1 d . . . . .
H26 H 0.8143 0.1845 0.5429 0.091 Uiso 1 1 calc R . . . .
C27 C 0.6894(7) 0.3084(8) 0.4787(4) 0.074(2) Uani 1 1 d . . . . .
C28 C 0.6279(6) 0.3334(7) 0.4032(3) 0.0633(16) Uani 1 1 d . . . . .
H28 H 0.5692 0.4057 0.3965 0.076 Uiso 1 1 calc R . . . .
C29 C 0.6540(6) 0.2504(6) 0.3374(3) 0.0516(14) Uani 1 1 d . . . . .
H29 H 0.6145 0.2685 0.2860 0.062 Uiso 1 1 calc R . . . .
F1 F 0.8659(3) 0.5620(2) 0.26844(18) 0.0463(7) Uani 1 1 d . . . . .
F2 F 1.0467(4) 0.7927(3) 0.2962(2) 0.0585(8) Uani 1 1 d . . . . .
F3 F 1.3622(4) 0.7969(3) 0.2895(2) 0.0585(8) Uani 1 1 d . . . . .
F4 F 1.5028(3) 0.5712(3) 0.26262(17) 0.0477(7) Uani 1 1 d . . . . .
F5 F 1.3250(3) 0.3397(2) 0.23612(17) 0.0428(6) Uani 1 1 d . . . . .
F6 F 1.0885(4) 0.3090(4) 0.0756(2) 0.0770(11) Uani 1 1 d . . . . .
F7 F 0.9443(4) 0.3579(5) -0.0689(2) 0.0938(13) Uani 1 1 d . . . . .
F8 F 0.6209(4) 0.3794(4) -0.10236(19) 0.0742(10) Uani 1 1 d . . . . .
F9 F 0.4473(4) 0.3545(4) 0.01152(19) 0.0686(9) Uani 1 1 d . . . . .
F10 F 0.5895(3) 0.3092(4) 0.15729(18) 0.0633(9) Uani 1 1 d . . . . .
F11 F 1.0090(3) 0.4202(3) 0.41967(17) 0.0460(7) Uani 1 1 d . . . . .
F12 F 1.1947(4) 0.3739(3) 0.55717(18) 0.0577(8) Uani 1 1 d . . . . .
F13 F 1.3912(3) 0.1772(3) 0.55392(18) 0.0530(7) Uani 1 1 d . . . . .
F14 F 1.3965(4) 0.0207(3) 0.41228(19) 0.0545(8) Uani 1 1 d . . . . .
F15 F 1.2082(3) 0.0631(2) 0.27461(17) 0.0475(7) Uani 1 1 d . . . . .
F16 F 0.8780(4) 0.0125(4) 0.4338(2) 0.0842(12) Uani 1 1 d . . . . .
F17 F 0.6661(5) 0.3908(5) 0.5434(2) 0.0941(13) Uani 1 1 d . . . . .
N1 N 0.8338(5) 0.0864(4) 0.2196(3) 0.0434(10) Uani 1 1 d . . . . .
C30 C 0.3492(12) 0.0522(15) 0.1096(8) 0.125(3) Uani 0.5 1 d D . P . .
H30A H 0.3819 0.0073 0.1552 0.150 Uiso 0.321(7) 1 calc R . P A 1
H30B H 0.3577 0.1455 0.1291 0.150 Uiso 0.321(7) 1 calc R . P A 1
H30C H 0.4142 0.0606 0.1635 0.150 Uiso 0.179(7) 1 calc R . P A 2
H30D H 0.3036 0.1350 0.1037 0.150 Uiso 0.179(7) 1 calc R . P A 2
Cl1 Cl 0.4714(6) 0.0170(5) 0.0384(3) 0.1253(17) Uani 0.5 1 d D . P A .
Cl2A Cl 0.1511(10) -0.0017(11) 0.0606(6) 0.129(3) Uani 0.321(7) 1 d D . P A 1
Cl2B Cl 0.1943(19) -0.0706(15) 0.0971(14) 0.132(3) Uani 0.179(7) 1 d D . P A 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 C1 2.017(4) . ?
Au1 C7 2.078(4) . ?
Au1 C13 2.071(4) . ?
Au1 N1 2.113(4) . ?
C1 C2 1.377(6) . ?
C1 C6 1.360(5) . ?
C2 C3 1.380(6) . ?
C2 F1 1.343(5) . ?
C3 C4 1.366(6) . ?
C3 F2 1.352(5) . ?
C4 C5 1.374(6) . ?
C4 F3 1.332(5) . ?
C5 C6 1.374(6) . ?
C5 F4 1.344(5) . ?
C6 F5 1.351(4) . ?
C7 C8 1.381(6) . ?
C7 C12 1.359(6) . ?
C8 C9 1.384(7) . ?
C8 F6 1.352(5) . ?
C9 C10 1.368(7) . ?
C9 F7 1.340(5) . ?
C10 C11 1.371(7) . ?
C10 F8 1.340(5) . ?
C11 C12 1.375(6) . ?
C11 F9 1.340(5) . ?
C12 F10 1.355(5) . ?
C13 C14 1.371(6) . ?
C13 C18 1.391(6) . ?
C14 C15 1.378(6) . ?
C14 F11 1.346(5) . ?
C15 C16 1.374(6) . ?
C15 F12 1.335(5) . ?
C16 C17 1.358(7) . ?
C16 F13 1.340(5) . ?
C17 C18 1.388(6) . ?
C17 F14 1.344(5) . ?
C18 F15 1.353(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(7) . ?
C19 N1 1.338(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(7) . ?
C23 C24 1.483(8) . ?
C23 N1 1.358(6) . ?
C24 C25 1.394(7) . ?
C24 C29 1.388(8) . ?
C25 C26 1.367(9) . ?
C25 F16 1.356(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(10) . ?
C27 C28 1.365(8) . ?
C27 F17 1.347(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(8) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C30 Cl1 1.755(9) . ?
C30 Cl2A 1.753(9) . ?
C30 Cl2B 1.743(9) . ?
Cl1 Cl1 1.486(11) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C7 88.89(16) . . ?
C1 Au1 C13 87.15(16) . . ?
C1 Au1 N1 177.55(15) . . ?
C7 Au1 N1 92.59(16) . . ?
C13 Au1 C7 174.61(15) . . ?
C13 Au1 N1 91.24(15) . . ?
C2 C1 Au1 120.9(3) . . ?
C6 C1 Au1 121.3(3) . . ?
C6 C1 C2 117.7(4) . . ?
C1 C2 C3 120.7(4) . . ?
F1 C2 C1 120.9(4) . . ?
F1 C2 C3 118.4(4) . . ?
C4 C3 C2 120.5(4) . . ?
F2 C3 C2 120.5(4) . . ?
F2 C3 C4 119.0(4) . . ?
C3 C4 C5 119.2(4) . . ?
F3 C4 C3 120.7(4) . . ?
F3 C4 C5 120.0(4) . . ?
C6 C5 C4 119.4(4) . . ?
F4 C5 C4 119.4(4) . . ?
F4 C5 C6 121.2(4) . . ?
C1 C6 C5 122.4(4) . . ?
F5 C6 C1 119.8(4) . . ?
F5 C6 C5 117.8(4) . . ?
C8 C7 Au1 120.9(3) . . ?
C12 C7 Au1 124.7(3) . . ?
C12 C7 C8 114.4(4) . . ?
C7 C8 C9 123.4(5) . . ?
F6 C8 C7 120.1(4) . . ?
F6 C8 C9 116.5(4) . . ?
C10 C9 C8 119.4(4) . . ?
F7 C9 C8 120.8(5) . . ?
F7 C9 C10 119.8(5) . . ?
C9 C10 C11 119.2(5) . . ?
F8 C10 C9 121.0(5) . . ?
F8 C10 C11 119.9(5) . . ?
C10 C11 C12 119.0(4) . . ?
F9 C11 C10 119.1(4) . . ?
F9 C11 C12 121.9(4) . . ?
C7 C12 C11 124.7(4) . . ?
F10 C12 C7 119.5(4) . . ?
F10 C12 C11 115.8(4) . . ?
C14 C13 Au1 124.4(3) . . ?
C14 C13 C18 116.3(4) . . ?
C18 C13 Au1 119.2(3) . . ?
C13 C14 C15 122.8(4) . . ?
F11 C14 C13 119.2(4) . . ?
F11 C14 C15 117.9(4) . . ?
C16 C15 C14 119.1(4) . . ?
F12 C15 C14 120.8(4) . . ?
F12 C15 C16 120.1(4) . . ?
C17 C16 C15 120.5(4) . . ?
F13 C16 C15 119.4(4) . . ?
F13 C16 C17 120.0(4) . . ?
C16 C17 C18 119.4(4) . . ?
F14 C17 C16 120.9(4) . . ?
F14 C17 C18 119.7(4) . . ?
C17 C18 C13 121.9(4) . . ?
F15 C18 C13 120.1(4) . . ?
F15 C18 C17 118.1(4) . . ?
C20 C19 H19 118.6 . . ?
N1 C19 H19 118.6 . . ?
N1 C19 C20 122.9(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(6) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.8(5) . . ?
N1 C23 C22 120.6(6) . . ?
N1 C23 C24 118.6(4) . . ?
C25 C24 C23 121.3(5) . . ?
C29 C24 C23 122.5(5) . . ?
C29 C24 C25 116.1(6) . . ?
C26 C25 C24 123.7(6) . . ?
F16 C25 C24 117.3(6) . . ?
F16 C25 C26 119.0(6) . . ?
C25 C26 H26 121.5 . . ?
C25 C26 C27 117.1(6) . . ?
C27 C26 H26 121.5 . . ?
C28 C27 C26 122.3(7) . . ?
F17 C27 C26 118.6(6) . . ?
F17 C27 C28 119.1(7) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(7) . . ?
C29 C28 H28 120.5 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.8(5) . . ?
C28 C29 H29 119.1 . . ?
C19 N1 Au1 116.9(3) . . ?
C19 N1 C23 118.5(5) . . ?
C23 N1 Au1 124.3(4) . . ?
H30A C30 H30B 108.6 . . ?
H30C C30 H30D 108.0 . . ?
Cl1 C30 H30A 110.3 . . ?
Cl1 C30 H30B 110.3 . . ?
Cl1 C30 H30C 109.4 . . ?
Cl1 C30 H30D 109.4 . . ?
Cl2A C30 H30A 110.3 . . ?
Cl2A C30 H30B 110.3 . . ?
Cl2A C30 Cl1 106.9(7) . . ?
Cl2B C30 H30C 109.4 . . ?
Cl2B C30 H30D 109.4 . . ?
Cl2B C30 Cl1 111.1(9) . . ?
Cl1 Cl1 C30 163.2(7) 2_655 . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 24 0.0453 -0.0000 -1.0000 24.0001 -0.9817 0.1638 -0.2138
0 1 -24 0.0843 0.0000 1.0000 -24.0001 0.9817 -0.1638 0.2138
-3 14 -9 0.1246 -3.0000 14.0000 -9.0000 0.5309 -0.0812 -0.8648
3 -10 -14 0.0843 3.0000 -10.0000 -14.0001 0.4421 -0.0239 0.8676
-1 14 3 0.1186 -1.0000 14.0000 3.0000 0.0328 0.1774 -0.9782
1 -14 -3 0.1186 1.0000 -14.0000 -3.0000 -0.0328 -0.1774 0.9782
-12 0 3 0.1453 -11.9999 0.0000 3.0000 -0.0462 -0.9865 -0.1949
7 -10 -11 0.1035 7.0000 -10.0000 -11.0001 0.2956 0.3351 0.8859
10 1 -16 0.1173 10.0000 1.0000 -16.0001 0.5954 0.7374 0.2536

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1024827'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_date             2014-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
; tris(pentafluorophenyl)[4-phenylpyridine-\kN]gold(III) hexane solvate 8:1
;
_chemical_formula_moiety         '4(C29 H9 Au F15 N), 0.5(C6 H14)'
_chemical_formula_sum            'C119 H43 Au4 F60 N4'
_chemical_formula_weight         3456.44
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4052(8)
_cell_length_b                   13.8638(6)
_cell_length_c                   16.8973(12)
_cell_angle_alpha                83.044(4)
_cell_angle_beta                 68.830(6)
_cell_angle_gamma                80.730(4)
_cell_volume                     2883.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      29.3858
_cell_measurement_theta_min      2.7749
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.222
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.11 
(release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1641
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.781
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00   15.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599  -57.0000    0.0000 122

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   59.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599   57.0000  150.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   75.40   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599 -178.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00  -67.20   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599 -178.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega  -17.00   75.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1849   57.0000  -60.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega  -14.00   27.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1849   38.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   75.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1849  178.0000  120.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0223143000
_diffrn_orient_matrix_UB_12      0.0003560000
_diffrn_orient_matrix_UB_13      -0.0322515000
_diffrn_orient_matrix_UB_21      -0.0220983000
_diffrn_orient_matrix_UB_22      -0.0437964000
_diffrn_orient_matrix_UB_23      0.0193237000
_diffrn_orient_matrix_UB_31      -0.0478116000
_diffrn_orient_matrix_UB_32      0.0279580000
_diffrn_orient_matrix_UB_33      0.0249465000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7946
_reflns_number_total             10536

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.11
(release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.11
(release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.11 
(release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+9.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C60 = C60-C61 = C61-C61_$1
 1.55 with sigma of 0.005
 C59-C61 = C60-C61_$1
 2.5 with sigma of 0.01
 C32-C35A \\sim C32-C35B
 with sigma of 0.005
 C31-C35B \\sim C33-C35B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C35B \\sim
C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01
C59 \\sim C60 \\sim C61: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(C35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=
 Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=1-FVAR(1)
 Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=FVAR(1)
 Fixed Sof: C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B)
5.b Me refined with riding coordinates:
 C59(H59A,H59B,H59C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C30(H30), C31(H31), C33(H33), C34(H34), C36A(H36A), C37A(H37A), C38A(H38A),
 C39A(H39A), C40A(H40A), C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B),
 C40B(H40B)
5.d Fitted hexagon refined as free rotating group:
 C35A(C36A,C37A,C38A,C39A,C40A), C35B(C36B,C37B,C38B,C39B,C40B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.0556(8) 0.6780(6) 0.4656(7) 0.043(2) Uani 1 1 d . . . . .
H1 H -0.0471 0.6160 0.4921 0.052 Uiso 1 1 calc R . . . .
C2 C -0.1467(8) 0.7065(6) 0.4461(7) 0.048(3) Uani 1 1 d . . . . .
H2 H -0.1968 0.6628 0.4570 0.057 Uiso 1 1 calc R . . . .
C3 C -0.1653(7) 0.7998(6) 0.4101(6) 0.036(2) Uani 1 1 d . . . . .
C4 C -0.0833(8) 0.8587(6) 0.3924(6) 0.038(2) Uani 1 1 d . . . . .
H4 H -0.0907 0.9217 0.3672 0.045 Uiso 1 1 calc R . . . .
C5 C 0.0067(7) 0.8252(6) 0.4114(6) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.0598 0.8663 0.3984 0.044 Uiso 1 1 calc R . . . .
C6 C -0.2671(7) 0.8344(7) 0.3944(6) 0.039(2) Uani 1 1 d . . . . .
C7 C -0.3201(8) 0.7708(8) 0.3718(8) 0.057(3) Uani 1 1 d . . . . .
H7 H -0.2915 0.7053 0.3660 0.069 Uiso 1 1 calc R . . . .
C8 C -0.4153(10) 0.8042(10) 0.3577(9) 0.074(4) Uani 1 1 d . . . . .
H8 H -0.4494 0.7610 0.3413 0.089 Uiso 1 1 calc R . . . .
C9 C -0.4600(10) 0.8994(10) 0.3674(9) 0.079(4) Uani 1 1 d . . . . .
H9 H -0.5239 0.9209 0.3572 0.095 Uiso 1 1 calc R . . . .
C10 C -0.4109(9) 0.9638(9) 0.3923(8) 0.066(4) Uani 1 1 d . . . . .
H10 H -0.4421 1.0285 0.4005 0.079 Uiso 1 1 calc R . . . .
C11 C -0.3135(8) 0.9310(7) 0.4052(7) 0.050(3) Uani 1 1 d . . . . .
H11 H -0.2793 0.9744 0.4213 0.060 Uiso 1 1 calc R . . . .
C12 C 0.2682(6) 0.6624(6) 0.5394(6) 0.030(2) Uani 1 1 d . . . . .
C13 C 0.3265(8) 0.7311(6) 0.5495(6) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.4125(8) 0.7103(7) 0.5771(7) 0.048(3) Uani 1 1 d . . . . .
C15 C 0.4439(9) 0.6141(9) 0.5971(8) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.3885(9) 0.5407(7) 0.5897(7) 0.055(3) Uani 1 1 d . . . . .
C17 C 0.3027(8) 0.5658(6) 0.5610(7) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.0456(7) 0.7461(6) 0.6097(6) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.0164(7) 0.8434(7) 0.6270(6) 0.040(2) Uani 1 1 d . . . . .
C20 C -0.0554(7) 0.8755(7) 0.7033(7) 0.040(2) Uani 1 1 d . . . . .
C21 C -0.1028(8) 0.8074(7) 0.7655(6) 0.043(2) Uani 1 1 d . . . . .
C22 C -0.0767(8) 0.7093(7) 0.7524(7) 0.047(3) Uani 1 1 d . . . . .
C23 C -0.0053(8) 0.6817(6) 0.6749(6) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.2474(8) 0.6327(7) 0.3821(6) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.2265(8) 0.5469(6) 0.3626(7) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.2897(10) 0.4979(8) 0.2934(8) 0.058(3) Uani 1 1 d . . . . .
C27 C 0.3793(11) 0.5370(12) 0.2388(9) 0.079(4) Uani 1 1 d . . . . .
C28 C 0.4037(9) 0.6241(12) 0.2573(8) 0.076(4) Uani 1 1 d . . . . .
C29 C 0.3377(8) 0.6712(8) 0.3277(7) 0.050(3) Uani 1 1 d . . . . .
C30 C 0.4146(10) 0.1895(7) 0.9750(7) 0.059(3) Uani 1 1 d . . . . .
H30 H 0.4499 0.1260 0.9672 0.070 Uiso 1 1 calc R . . . .
C31 C 0.3464(11) 0.2243(8) 0.9316(9) 0.075(4) Uani 1 1 d . . . . .
H31 H 0.3345 0.1829 0.8974 0.090 Uiso 1 1 calc R . . . .
C32 C 0.2956(9) 0.3171(8) 0.9366(8) 0.056(3) Uani 1 1 d . . . . .
C33 C 0.3146(8) 0.3720(8) 0.9947(7) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.2797 0.4354 1.0042 0.068 Uiso 1 1 calc R . . . .
C34 C 0.3819(8) 0.3335(7) 1.0355(7) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.3941 0.3725 1.0713 0.060 Uiso 1 1 calc R . . . .
C35A C 0.2357(10) 0.3524(8) 0.8783(8) 0.087(3) Uani 0.744(9) 1 d . . P A 1
C36A C 0.1843(10) 0.2872(6) 0.8548(9) 0.087(3) Uani 0.744(9) 1 d G . P A 1
H36A H 0.1914 0.2213 0.8729 0.104 Uiso 0.744(9) 1 calc R . P A 1
C37A C 0.1224(10) 0.3207(7) 0.8041(8) 0.087(3) Uani 0.744(9) 1 d G . P A 1
H37A H 0.0880 0.2772 0.7883 0.105 Uiso 0.744(9) 1 calc R . P A 1
C38A C 0.1118(9) 0.4193(8) 0.7770(8) 0.088(3) Uani 0.744(9) 1 d G . P A 1
H38A H 0.0703 0.4417 0.7430 0.106 Uiso 0.744(9) 1 calc R . P A 1
C39A C 0.1631(10) 0.4845(6) 0.8005(9) 0.088(3) Uani 0.744(9) 1 d G . P A 1
H39A H 0.1560 0.5504 0.7823 0.106 Uiso 0.744(9) 1 calc R . P A 1
C40A C 0.2251(10) 0.4510(7) 0.8512(8) 0.088(3) Uani 0.744(9) 1 d G . P A 1
H40A H 0.2594 0.4946 0.8669 0.105 Uiso 0.744(9) 1 calc R . P A 1
C35B C 0.209(2) 0.3569(14) 0.9022(19) 0.087(3) Uani 0.256(9) 1 d . . P A 2
C36B C 0.199(2) 0.3231(18) 0.8316(18) 0.087(3) Uani 0.256(9) 1 d G . P A 2
H36B H 0.2464 0.2704 0.8047 0.105 Uiso 0.256(9) 1 calc R . P A 2
C37B C 0.118(3) 0.368(2) 0.8011(18) 0.087(3) Uani 0.256(9) 1 d G . P A 2
H37B H 0.1117 0.3455 0.7538 0.105 Uiso 0.256(9) 1 calc R . P A 2
C38B C 0.048(2) 0.447(2) 0.841(2) 0.087(3) Uani 0.256(9) 1 d G . P A 2
H38B H -0.0062 0.4770 0.8207 0.105 Uiso 0.256(9) 1 calc R . P A 2
C39B C 0.0578(19) 0.4807(18) 0.912(2) 0.088(3) Uani 0.256(9) 1 d G . P A 2
H39B H 0.0105 0.5334 0.9386 0.105 Uiso 0.256(9) 1 calc R . P A 2
C40B C 0.138(2) 0.4357(16) 0.9423(18) 0.087(3) Uani 0.256(9) 1 d G . P A 2
H40B H 0.1451 0.4583 0.9895 0.105 Uiso 0.256(9) 1 calc R . P A 2
C41 C 0.6656(7) 0.2421(6) 0.9810(6) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.7387(8) 0.1764(6) 0.9227(7) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.8210(8) 0.2051(7) 0.8492(7) 0.049(3) Uani 1 1 d . . . . .
C44 C 0.8299(8) 0.3007(7) 0.8337(6) 0.045(2) Uani 1 1 d . . . . .
C45 C 0.7613(8) 0.3699(7) 0.8856(7) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.6805(7) 0.3397(7) 0.9580(6) 0.040(2) Uani 1 1 d . . . . .
C47 C 0.6536(7) 0.1518(7) 1.1446(6) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.6932(7) 0.0544(6) 1.1537(6) 0.040(2) Uani 1 1 d . . . . .
C49 C 0.7679(8) 0.0243(7) 1.1932(7) 0.046(3) Uani 1 1 d . . . . .
C50 C 0.8036(8) 0.0930(9) 1.2256(7) 0.054(3) Uani 1 1 d . . . . .
C51 C 0.7637(9) 0.1896(8) 1.2189(7) 0.049(3) Uani 1 1 d . . . . .
C52 C 0.6910(8) 0.2160(7) 1.1778(7) 0.048(3) Uani 1 1 d . . . . .
C53 C 0.4325(7) 0.1329(7) 1.1888(6) 0.037(2) Uani 1 1 d . . . . .
C54 C 0.3901(9) 0.1651(9) 1.2692(8) 0.060(3) Uani 1 1 d . . . . .
C55 C 0.3170(10) 0.1190(12) 1.3376(7) 0.071(4) Uani 1 1 d . . . . .
C56 C 0.2860(9) 0.0371(13) 1.3257(9) 0.079(5) Uani 1 1 d . . . . .
C57 C 0.3241(9) -0.0039(9) 1.2503(9) 0.064(3) Uani 1 1 d . . . . .
C58 C 0.3966(7) 0.0470(8) 1.1835(7) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.0228(5) 0.7360(5) 0.4480(5) 0.0300(17) Uani 1 1 d . . . . .
N2 N 0.4327(5) 0.2422(5) 1.0279(5) 0.0308(17) Uani 1 1 d . . . . .
F1 F 0.2950(5) 0.8263(4) 0.5315(4) 0.0574(17) Uani 1 1 d . . . . .
F2 F 0.4629(6) 0.7797(5) 0.5870(5) 0.076(2) Uani 1 1 d . . . . .
F3 F 0.5279(6) 0.5905(5) 0.6248(5) 0.088(2) Uani 1 1 d . . . . .
F4 F 0.4202(6) 0.4466(4) 0.6101(5) 0.087(2) Uani 1 1 d . . . . .
F5 F 0.2548(5) 0.4926(4) 0.5524(4) 0.0618(18) Uani 1 1 d . . . . .
F6 F 0.0612(4) 0.9129(3) 0.5658(4) 0.0538(16) Uani 1 1 d . . . . .
F7 F -0.0798(4) 0.9698(4) 0.7155(4) 0.0565(16) Uani 1 1 d . . . . .
F8 F -0.1734(5) 0.8364(5) 0.8403(4) 0.0667(18) Uani 1 1 d . . . . .
F9 F -0.1240(5) 0.6429(5) 0.8128(4) 0.073(2) Uani 1 1 d . . . . .
F10 F 0.0168(5) 0.5836(4) 0.6630(4) 0.0641(18) Uani 1 1 d . . . . .
F11 F 0.1388(5) 0.5060(4) 0.4143(4) 0.0660(18) Uani 1 1 d . . . . .
F12 F 0.2672(7) 0.4142(5) 0.2773(5) 0.096(3) Uani 1 1 d . . . . .
F13 F 0.4455(7) 0.4922(7) 0.1690(5) 0.120(3) Uani 1 1 d . . . . .
F14 F 0.4906(6) 0.6635(8) 0.2016(5) 0.124(3) Uani 1 1 d . . . . .
F15 F 0.3632(5) 0.7549(5) 0.3430(4) 0.0685(19) Uani 1 1 d . . . . .
F16 F 0.7318(5) 0.0797(4) 0.9431(4) 0.0571(16) Uani 1 1 d . . . . .
F17 F 0.8894(5) 0.1384(5) 0.8017(4) 0.0695(19) Uani 1 1 d . . . . .
F18 F 0.9060(5) 0.3303(5) 0.7606(4) 0.0619(17) Uani 1 1 d . . . . .
F19 F 0.7726(5) 0.4647(4) 0.8662(4) 0.0642(18) Uani 1 1 d . . . . .
F20 F 0.6142(5) 0.4092(4) 1.0076(4) 0.0587(17) Uani 1 1 d . . . . .
F21 F 0.6601(5) -0.0151(4) 1.1227(4) 0.0551(16) Uani 1 1 d . . . . .
F22 F 0.8070(5) -0.0715(4) 1.1982(4) 0.070(2) Uani 1 1 d . . . . .
F23 F 0.8762(5) 0.0628(5) 1.2635(5) 0.079(2) Uani 1 1 d . . . . .
F24 F 0.8005(5) 0.2559(5) 1.2499(5) 0.0730(19) Uani 1 1 d . . . . .
F25 F 0.6567(5) 0.3130(4) 1.1709(4) 0.0627(17) Uani 1 1 d . . . . .
F26 F 0.4237(5) 0.2500(5) 1.2803(4) 0.075(2) Uani 1 1 d . . . . .
F27 F 0.2789(7) 0.1598(8) 1.4119(5) 0.130(4) Uani 1 1 d . . . . .
F28 F 0.2151(6) -0.0107(8) 1.3950(5) 0.128(4) Uani 1 1 d . . . . .
F29 F 0.2926(6) -0.0862(5) 1.2406(5) 0.091(3) Uani 1 1 d . . . . .
F30 F 0.4313(5) 0.0054(4) 1.1078(4) 0.0637(18) Uani 1 1 d . . . . .
Au1 Au 0.14793(3) 0.69564(2) 0.49423(2) 0.03226(12) Uani 1 1 d . . . . .
Au2 Au 0.54532(3) 0.19334(2) 1.08604(2) 0.03460(12) Uani 1 1 d . . . . .
C59 C -0.001(2) 0.2159(9) 1.0466(16) 0.081(6) Uiso 0.5 1 d D . P . .
H59A H -0.0324 0.2805 1.0342 0.121 Uiso 0.5 1 calc R . P . .
H59B H -0.0278 0.2000 1.1068 0.121 Uiso 0.5 1 calc R . P . .
H59C H 0.0761 0.2137 1.0272 0.121 Uiso 0.5 1 calc R . P . .
C60 C -0.0306(16) 0.1412(5) 1.0008(13) 0.058(4) Uiso 0.5 1 d D . P . .
H60A H -0.1084 0.1439 1.0197 0.069 Uiso 0.5 1 calc R . P . .
H60B H -0.0043 0.1576 0.9399 0.069 Uiso 0.5 1 calc R . P . .
C61 C 0.0196(16) 0.0372(5) 1.0202(13) 0.060(4) Uiso 0.5 1 d D . P . .
H61A H -0.0020 0.0225 1.0812 0.072 Uiso 0.5 1 calc R . P . .
H61B H 0.0976 0.0327 0.9968 0.072 Uiso 0.5 1 calc R . P . .


_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 H1 0.9300 . ?
C1 C2 1.363(13) . ?
C1 N1 1.352(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(12) . ?
C3 C4 1.399(13) . ?
C3 C6 1.478(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(12) . ?
C5 H5 0.9300 . ?
C5 N1 1.336(10) . ?
C6 C7 1.381(14) . ?
C6 C11 1.387(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(12) . ?
C12 C17 1.394(11) . ?
C12 Au1 1.990(8) . ?
C13 C14 1.370(13) . ?
C13 F1 1.352(10) . ?
C14 C15 1.372(14) . ?
C14 F2 1.320(11) . ?
C15 C16 1.394(15) . ?
C15 F3 1.348(12) . ?
C16 C17 1.383(14) . ?
C16 F4 1.349(11) . ?
C17 F5 1.331(10) . ?
C18 C19 1.380(12) . ?
C18 C23 1.375(12) . ?
C18 Au1 2.065(9) . ?
C19 C20 1.375(13) . ?
C19 F6 1.362(10) . ?
C20 C21 1.367(13) . ?
C20 F7 1.319(10) . ?
C21 C22 1.372(14) . ?
C21 F8 1.339(11) . ?
C22 C23 1.370(14) . ?
C22 F9 1.336(10) . ?
C23 F10 1.369(10) . ?
C24 C25 1.368(13) . ?
C24 C29 1.371(13) . ?
C24 Au1 2.081(10) . ?
C25 C26 1.356(15) . ?
C25 F11 1.349(11) . ?
C26 C27 1.368(18) . ?
C26 F12 1.326(13) . ?
C27 C28 1.40(2) . ?
C27 F13 1.345(13) . ?
C28 C29 1.364(17) . ?
C28 F14 1.353(14) . ?
C29 F15 1.340(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(15) . ?
C30 N2 1.328(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.352(15) . ?
C32 C33 1.426(16) . ?
C32 C35A 1.477(12) . ?
C32 C35B 1.480(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.334(14) . ?
C34 H34 0.9300 . ?
C34 N2 1.335(11) . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C36B H36B 0.9300 . ?
C36B C37B 1.3900 . ?
C37B H37B 0.9300 . ?
C37B C38B 1.3900 . ?
C38B H38B 0.9300 . ?
C38B C39B 1.3900 . ?
C39B H39B 0.9300 . ?
C39B C40B 1.3900 . ?
C40B H40B 0.9300 . ?
C41 C42 1.411(12) . ?
C41 C46 1.387(12) . ?
C41 Au2 2.050(9) . ?
C42 C43 1.396(14) . ?
C42 F16 1.353(10) . ?
C43 C44 1.336(13) . ?
C43 F17 1.309(11) . ?
C44 C45 1.369(13) . ?
C44 F18 1.355(11) . ?
C45 C46 1.383(13) . ?
C45 F19 1.334(10) . ?
C46 F20 1.342(10) . ?
C47 C48 1.380(12) . ?
C47 C52 1.351(14) . ?
C47 Au2 2.012(9) . ?
C48 C49 1.380(14) . ?
C48 F21 1.354(11) . ?
C49 C50 1.377(15) . ?
C49 F22 1.352(11) . ?
C50 C51 1.367(15) . ?
C50 F23 1.337(11) . ?
C51 C52 1.369(14) . ?
C51 F24 1.346(12) . ?
C52 F25 1.355(11) . ?
C53 C54 1.368(14) . ?
C53 C58 1.378(14) . ?
C53 Au2 2.040(9) . ?
C54 C55 1.382(17) . ?
C54 F26 1.383(14) . ?
C55 C56 1.33(2) . ?
C55 F27 1.331(14) . ?
C56 C57 1.349(19) . ?
C56 F28 1.387(13) . ?
C57 C58 1.397(15) . ?
C57 F29 1.326(15) . ?
C58 F30 1.361(12) . ?
N1 Au1 2.068(7) . ?
N2 Au2 2.069(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.543(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.541(5) . ?
C61 C61 1.551(5) 2_557 ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(8) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(9) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 115.7(8) . . ?
C2 C3 C6 121.4(8) . . ?
C4 C3 C6 122.9(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 118.5 . . ?
N1 C5 C4 123.0(8) . . ?
N1 C5 H5 118.5 . . ?
C7 C6 C3 121.0(8) . . ?
C7 C6 C11 118.6(9) . . ?
C11 C6 C3 120.4(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(11) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(12) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(12) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(11) . . ?
C11 C10 H10 120.4 . . ?
C6 C11 C10 120.8(10) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C17 114.6(8) . . ?
C13 C12 Au1 123.8(6) . . ?
C17 C12 Au1 121.6(6) . . ?
C14 C13 C12 125.2(8) . . ?
F1 C13 C12 117.2(8) . . ?
F1 C13 C14 117.5(8) . . ?
C13 C14 C15 118.1(9) . . ?
F2 C14 C13 122.0(9) . . ?
F2 C14 C15 119.9(9) . . ?
C14 C15 C16 120.1(10) . . ?
F3 C15 C14 120.0(10) . . ?
F3 C15 C16 119.9(10) . . ?
C17 C16 C15 119.4(9) . . ?
F4 C16 C15 119.3(10) . . ?
F4 C16 C17 121.4(10) . . ?
C16 C17 C12 122.5(8) . . ?
F5 C17 C12 120.5(8) . . ?
F5 C17 C16 116.9(8) . . ?
C19 C18 Au1 125.0(7) . . ?
C23 C18 C19 114.5(9) . . ?
C23 C18 Au1 120.4(7) . . ?
C20 C19 C18 123.9(9) . . ?
F6 C19 C18 118.8(9) . . ?
F6 C19 C20 117.3(8) . . ?
C21 C20 C19 118.5(9) . . ?
F7 C20 C19 120.7(9) . . ?
F7 C20 C21 120.8(9) . . ?
C20 C21 C22 120.5(9) . . ?
F8 C21 C20 119.8(9) . . ?
F8 C21 C22 119.7(9) . . ?
C23 C22 C21 118.5(9) . . ?
F9 C22 C21 120.4(10) . . ?
F9 C22 C23 121.0(9) . . ?
C22 C23 C18 124.1(9) . . ?
F10 C23 C18 118.8(9) . . ?
F10 C23 C22 117.1(8) . . ?
C25 C24 C29 117.5(10) . . ?
C25 C24 Au1 119.7(7) . . ?
C29 C24 Au1 122.7(8) . . ?
C26 C25 C24 124.0(10) . . ?
F11 C25 C24 119.8(9) . . ?
F11 C25 C26 116.3(9) . . ?
C25 C26 C27 118.3(11) . . ?
F12 C26 C25 122.1(12) . . ?
F12 C26 C27 119.6(12) . . ?
C26 C27 C28 119.2(11) . . ?
F13 C27 C26 121.4(15) . . ?
F13 C27 C28 119.4(15) . . ?
C29 C28 C27 120.6(12) . . ?
F14 C28 C27 118.6(13) . . ?
F14 C28 C29 120.7(15) . . ?
C28 C29 C24 120.4(12) . . ?
F15 C29 C24 120.7(10) . . ?
F15 C29 C28 118.9(11) . . ?
C31 C30 H30 118.5 . . ?
N2 C30 H30 118.5 . . ?
N2 C30 C31 123.0(10) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.1(11) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 114.1(10) . . ?
C31 C32 C35A 118.1(11) . . ?
C31 C32 C35B 125.8(11) . . ?
C33 C32 C35A 127.6(10) . . ?
C33 C32 C35B 118.9(10) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(9) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 118.1 . . ?
C33 C34 N2 123.8(9) . . ?
N2 C34 H34 118.1 . . ?
C36A C35A C32 119.5(8) . . ?
C36A C35A C40A 120.0 . . ?
C40A C35A C32 120.4(8) . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C36B C35B C32 123.9(16) . . ?
C36B C35B C40B 120.0 . . ?
C40B C35B C32 116.0(15) . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C35B C40B H40B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C42 C41 Au2 121.1(6) . . ?
C46 C41 C42 114.0(8) . . ?
C46 C41 Au2 124.8(6) . . ?
C43 C42 C41 124.0(8) . . ?
F16 C42 C41 117.1(8) . . ?
F16 C42 C43 118.8(8) . . ?
C44 C43 C42 117.4(9) . . ?
F17 C43 C42 119.7(9) . . ?
F17 C43 C44 122.8(10) . . ?
C43 C44 C45 122.8(9) . . ?
C43 C44 F18 118.2(9) . . ?
F18 C44 C45 118.9(9) . . ?
C44 C45 C46 118.7(9) . . ?
F19 C45 C44 120.3(9) . . ?
F19 C45 C46 121.0(9) . . ?
C45 C46 C41 123.1(9) . . ?
F20 C46 C41 119.5(8) . . ?
F20 C46 C45 117.5(8) . . ?
C48 C47 Au2 121.1(7) . . ?
C52 C47 C48 116.1(9) . . ?
C52 C47 Au2 122.8(7) . . ?
C49 C48 C47 122.1(9) . . ?
F21 C48 C47 120.3(8) . . ?
F21 C48 C49 117.7(8) . . ?
C50 C49 C48 119.3(9) . . ?
F22 C49 C48 119.9(10) . . ?
F22 C49 C50 120.7(10) . . ?
C51 C50 C49 119.6(10) . . ?
F23 C50 C49 118.7(10) . . ?
F23 C50 C51 121.8(10) . . ?
C50 C51 C52 118.9(10) . . ?
F24 C51 C50 118.7(10) . . ?
F24 C51 C52 122.3(10) . . ?
C47 C52 C51 124.1(10) . . ?
C47 C52 F25 119.7(9) . . ?
F25 C52 C51 116.3(9) . . ?
C54 C53 C58 112.5(10) . . ?
C54 C53 Au2 126.8(9) . . ?
C58 C53 Au2 120.6(7) . . ?
C53 C54 C55 124.5(13) . . ?
C53 C54 F26 116.2(10) . . ?
C55 C54 F26 119.3(11) . . ?
C56 C55 C54 118.4(12) . . ?
F27 C55 C54 118.6(15) . . ?
F27 C55 C56 123.0(14) . . ?
C55 C56 C57 122.9(12) . . ?
C55 C56 F28 118.4(16) . . ?
C57 C56 F28 118.6(16) . . ?
C56 C57 C58 115.7(13) . . ?
F29 C57 C56 121.6(13) . . ?
F29 C57 C58 122.8(13) . . ?
C53 C58 C57 125.9(11) . . ?
F30 C58 C53 119.8(9) . . ?
F30 C58 C57 114.3(10) . . ?
C1 N1 Au1 120.4(6) . . ?
C5 N1 C1 116.9(7) . . ?
C5 N1 Au1 121.9(5) . . ?
C30 N2 C34 116.2(8) . . ?
C30 N2 Au2 122.8(6) . . ?
C34 N2 Au2 120.7(6) . . ?
C12 Au1 C18 90.7(3) . . ?
C12 Au1 C24 89.0(4) . . ?
C12 Au1 N1 177.7(3) . . ?
C18 Au1 C24 175.0(3) . . ?
C18 Au1 N1 88.3(3) . . ?
N1 Au1 C24 92.1(3) . . ?
C41 Au2 N2 90.7(3) . . ?
C47 Au2 C41 89.3(4) . . ?
C47 Au2 C53 88.6(4) . . ?
C47 Au2 N2 177.4(3) . . ?
C53 Au2 C41 175.1(3) . . ?
C53 Au2 N2 91.6(3) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 C59 109.9(7) . . ?
C61 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
C60 C61 C61 108.8(7) . 2_557 ?
C60 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
C61 C61 H61A 109.9 2_557 . ?
C61 C61 H61B 109.9 2_557 . ?
H61A C61 H61B 108.3 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13 0 9 0.0667 -13.0001 -0.0002 8.9997 -0.0002 0.4612 0.8461
13 0 -9 0.0667 13.0001 0.0002 -8.9997 0.0002 -0.4612 -0.8461
1 -19 0 0.1259 0.9999 -19.0001 -0.0002 -0.0291 0.8100 -0.5790
-1 19 0 0.1259 -0.9999 19.0001 0.0002 0.0291 -0.8100 0.5790
-16 0 -18 0.0265 -16.0001 -0.0002 -18.0003 0.9376 0.0058 0.3159
16 0 18 0.0010 16.0001 0.0002 18.0003 -0.9376 -0.0058 -0.3159


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1024828'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_date             2014-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
; tris(pentafluorophenyl)[2-phenylpyridine-\kN]gold(III)
;
_chemical_formula_moiety         'C29 H9 Au F15 N'
_chemical_formula_sum            'C29 H9 Au F15 N'
_chemical_formula_weight         853.34
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.9254(4)
_cell_length_b                   18.503(4)
_cell_length_c                   18.4895(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.579(5)
_cell_angle_gamma                90
_cell_volume                     2687.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18798
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8847
_cell_measurement_theta_min      2.8102
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.601
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.296
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48393
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.817
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -99.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -73.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -19.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00  -20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -77.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   53.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega  -53.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -57.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega    8.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   38.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega   15.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   38.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega   -6.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   57.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   -2.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   77.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000  -90.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0109135000
_diffrn_orient_matrix_UB_12      0.0377987000
_diffrn_orient_matrix_UB_13      -0.0026403000
_diffrn_orient_matrix_UB_21      0.0694171000
_diffrn_orient_matrix_UB_22      -0.0056007000
_diffrn_orient_matrix_UB_23      -0.0200222000
_diffrn_orient_matrix_UB_31      -0.0567469000
_diffrn_orient_matrix_UB_32      0.0003735000
_diffrn_orient_matrix_UB_33      -0.0330614000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7249
_reflns_number_total             8205

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+0.9240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.26174(2) 0.11422(2) 0.24280(2) 0.01866(3) Uani 1 1 d . . . . .
C1 C 0.5705(3) 0.16238(16) 0.33863(14) 0.0261(5) Uani 1 1 d . . . . .
H1 H 0.5909 0.1130 0.3362 0.031 Uiso 1 1 calc R . . . .
C2 C 0.6895(3) 0.20521(18) 0.37835(16) 0.0344(7) Uani 1 1 d . . . . .
H2 H 0.7887 0.1853 0.4028 0.041 Uiso 1 1 calc R . . . .
C3 C 0.6596(4) 0.27813(18) 0.38136(18) 0.0405(7) Uani 1 1 d . . . . .
H3 H 0.7377 0.3084 0.4085 0.049 Uiso 1 1 calc R . . . .
C4 C 0.5138(4) 0.30569(17) 0.34399(17) 0.0374(7) Uani 1 1 d . . . . .
H4 H 0.4940 0.3552 0.3449 0.045 Uiso 1 1 calc R . . . .
C5 C 0.3950(3) 0.26112(14) 0.30476(14) 0.0257(5) Uani 1 1 d . . . . .
C6 C 0.2356(3) 0.29073(16) 0.26553(15) 0.0285(6) Uani 1 1 d . . . . .
C7 C 0.0769(4) 0.26326(18) 0.27536(18) 0.0385(7) Uani 1 1 d . . . . .
H7 H 0.0690 0.2256 0.3080 0.046 Uiso 1 1 calc R . . . .
C8 C -0.0684(5) 0.2916(2) 0.2369(2) 0.0588(11) Uani 1 1 d . . . . .
H8 H -0.1739 0.2725 0.2433 0.071 Uiso 1 1 calc R . . . .
C9 C -0.0593(6) 0.3471(3) 0.1898(2) 0.0700(13) Uani 1 1 d . . . . .
H9 H -0.1583 0.3655 0.1637 0.084 Uiso 1 1 calc R . . . .
C10 C 0.0947(7) 0.3759(2) 0.1806(2) 0.0658(13) Uani 1 1 d . . . . .
H10 H 0.0998 0.4148 0.1490 0.079 Uiso 1 1 calc R . . . .
C11 C 0.2431(5) 0.34811(18) 0.21771(18) 0.0446(8) Uani 1 1 d . . . . .
H11 H 0.3477 0.3678 0.2107 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2586(3) 0.05403(14) 0.33723(13) 0.0230(5) Uani 1 1 d . . . . .
C13 C 0.3628(4) -0.00517(16) 0.34939(16) 0.0309(6) Uani 1 1 d . . . . .
C14 C 0.3814(4) -0.04340(17) 0.41388(19) 0.0419(8) Uani 1 1 d . . . . .
C15 C 0.2926(5) -0.02256(19) 0.46879(17) 0.0453(9) Uani 1 1 d . . . . .
C16 C 0.1874(4) 0.03643(19) 0.45892(16) 0.0400(8) Uani 1 1 d . . . . .
C17 C 0.1705(3) 0.07262(15) 0.39360(15) 0.0281(6) Uani 1 1 d . . . . .
C18 C 0.1060(3) 0.04222(14) 0.18654(14) 0.0237(5) Uani 1 1 d . . . . .
C19 C 0.1548(4) -0.00008(16) 0.13220(16) 0.0303(6) Uani 1 1 d . . . . .
C20 C 0.0413(4) -0.04617(17) 0.09127(17) 0.0369(7) Uani 1 1 d . . . . .
C21 C -0.1231(4) -0.04967(17) 0.10515(18) 0.0408(8) Uani 1 1 d . . . . .
C22 C -0.1760(4) -0.00878(17) 0.15945(18) 0.0365(7) Uani 1 1 d . . . . .
C23 C -0.0606(3) 0.03654(15) 0.19924(15) 0.0288(6) Uani 1 1 d . . . . .
C24 C 0.2781(3) 0.16893(14) 0.14730(13) 0.0223(5) Uani 1 1 d . . . . .
C25 C 0.1400(3) 0.19357(15) 0.10065(14) 0.0252(5) Uani 1 1 d . . . . .
C26 C 0.1572(3) 0.23359(16) 0.03903(15) 0.0282(6) Uani 1 1 d . . . . .
C27 C 0.3157(4) 0.25061(16) 0.02268(15) 0.0308(6) Uani 1 1 d . . . . .
C28 C 0.4579(3) 0.22609(16) 0.06687(15) 0.0304(6) Uani 1 1 d . . . . .
C29 C 0.4357(3) 0.18577(15) 0.12785(14) 0.0259(5) Uani 1 1 d . . . . .
F1 F 0.4554(2) -0.02673(10) 0.29721(11) 0.0474(5) Uani 1 1 d . . . . .
F2 F 0.4865(3) -0.10048(11) 0.42305(15) 0.0661(7) Uani 1 1 d . . . . .
F3 F 0.3090(3) -0.05861(13) 0.53217(11) 0.0722(8) Uani 1 1 d . . . . .
F4 F 0.1049(3) 0.05916(13) 0.51355(10) 0.0633(6) Uani 1 1 d . . . . .
F5 F 0.0630(2) 0.12891(10) 0.38685(10) 0.0395(4) Uani 1 1 d . . . . .
F6 F 0.3152(2) 0.00182(11) 0.11646(11) 0.0441(5) Uani 1 1 d . . . . .
F7 F 0.0935(3) -0.08587(12) 0.03743(12) 0.0558(6) Uani 1 1 d . . . . .
F8 F -0.2325(3) -0.09456(12) 0.06575(13) 0.0634(7) Uani 1 1 d . . . . .
F9 F -0.3368(2) -0.01245(12) 0.17288(12) 0.0554(6) Uani 1 1 d . . . . .
F10 F -0.1188(2) 0.07656(10) 0.25128(10) 0.0397(4) Uani 1 1 d . . . . .
F11 F -0.01896(19) 0.17935(10) 0.11402(9) 0.0369(4) Uani 1 1 d . . . . .
F12 F 0.0189(2) 0.25662(11) -0.00473(10) 0.0452(5) Uani 1 1 d . . . . .
F13 F 0.3346(2) 0.28986(11) -0.03644(10) 0.0466(5) Uani 1 1 d . . . . .
F14 F 0.6133(2) 0.24163(11) 0.05086(10) 0.0473(5) Uani 1 1 d . . . . .
F15 F 0.57870(19) 0.16229(10) 0.16914(9) 0.0368(4) Uani 1 1 d . . . . .
N1 N 0.4242(3) 0.18942(11) 0.30278(11) 0.0211(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 C12 2.074(2) . ?
Au1 C18 2.011(2) . ?
Au1 C24 2.054(2) . ?
Au1 N1 2.109(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C1 N1 1.353(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 C6 1.476(4) . ?
C5 N1 1.348(3) . ?
C6 C7 1.390(4) . ?
C6 C11 1.388(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.354(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(4) . ?
C12 C17 1.373(4) . ?
C13 C14 1.377(4) . ?
C13 F1 1.347(4) . ?
C14 C15 1.365(5) . ?
C14 F2 1.342(4) . ?
C15 C16 1.371(5) . ?
C15 F3 1.340(3) . ?
C16 C17 1.372(4) . ?
C16 F4 1.341(4) . ?
C17 F5 1.341(3) . ?
C18 C19 1.369(4) . ?
C18 C23 1.375(4) . ?
C19 C20 1.389(4) . ?
C19 F6 1.341(3) . ?
C20 C21 1.362(5) . ?
C20 F7 1.346(4) . ?
C21 C22 1.366(5) . ?
C21 F8 1.344(3) . ?
C22 C23 1.380(4) . ?
C22 F9 1.332(3) . ?
C23 F10 1.343(3) . ?
C24 C25 1.379(3) . ?
C24 C29 1.380(4) . ?
C25 C26 1.381(4) . ?
C25 F11 1.342(3) . ?
C26 C27 1.367(4) . ?
C26 F12 1.343(3) . ?
C27 C28 1.378(4) . ?
C27 F13 1.337(3) . ?
C28 C29 1.382(4) . ?
C28 F14 1.336(3) . ?
C29 F15 1.352(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
C12 Au1 N1 89.19(9) . . ?
C18 Au1 C12 90.29(10) . . ?
C18 Au1 C24 89.19(10) . . ?
C18 Au1 N1 179.43(10) . . ?
C24 Au1 C12 175.89(10) . . ?
C24 Au1 N1 91.35(9) . . ?
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(3) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
N1 C5 C4 119.6(3) . . ?
N1 C5 C6 119.4(2) . . ?
C7 C6 C5 122.0(3) . . ?
C11 C6 C5 119.4(3) . . ?
C11 C6 C7 118.6(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C13 C12 Au1 119.5(2) . . ?
C13 C12 C17 115.5(2) . . ?
C17 C12 Au1 124.6(2) . . ?
C12 C13 C14 123.1(3) . . ?
F1 C13 C12 119.4(3) . . ?
F1 C13 C14 117.5(3) . . ?
C15 C14 C13 119.4(3) . . ?
F2 C14 C13 120.5(4) . . ?
F2 C14 C15 120.1(3) . . ?
C14 C15 C16 119.3(3) . . ?
F3 C15 C14 120.6(3) . . ?
F3 C15 C16 120.0(4) . . ?
C15 C16 C17 119.5(3) . . ?
F4 C16 C15 119.8(3) . . ?
F4 C16 C17 120.6(3) . . ?
C16 C17 C12 123.1(3) . . ?
F5 C17 C12 120.3(2) . . ?
F5 C17 C16 116.6(3) . . ?
C19 C18 Au1 123.0(2) . . ?
C19 C18 C23 116.9(2) . . ?
C23 C18 Au1 120.0(2) . . ?
C18 C19 C20 121.7(3) . . ?
F6 C19 C18 120.8(2) . . ?
F6 C19 C20 117.5(3) . . ?
C21 C20 C19 119.6(3) . . ?
F7 C20 C19 119.9(3) . . ?
F7 C20 C21 120.6(3) . . ?
C20 C21 C22 120.4(3) . . ?
F8 C21 C20 119.5(3) . . ?
F8 C21 C22 120.1(3) . . ?
C21 C22 C23 118.8(3) . . ?
F9 C22 C21 120.2(3) . . ?
F9 C22 C23 121.0(3) . . ?
C18 C23 C22 122.6(3) . . ?
F10 C23 C18 120.6(2) . . ?
F10 C23 C22 116.8(3) . . ?
C25 C24 Au1 124.46(19) . . ?
C25 C24 C29 115.7(2) . . ?
C29 C24 Au1 119.81(17) . . ?
C24 C25 C26 122.5(2) . . ?
F11 C25 C24 120.5(2) . . ?
F11 C25 C26 117.0(2) . . ?
C27 C26 C25 120.0(2) . . ?
F12 C26 C25 120.4(3) . . ?
F12 C26 C27 119.6(2) . . ?
C26 C27 C28 119.8(2) . . ?
F13 C27 C26 120.7(2) . . ?
F13 C27 C28 119.5(3) . . ?
C27 C28 C29 118.6(3) . . ?
F14 C28 C27 120.2(3) . . ?
F14 C28 C29 121.1(2) . . ?
C24 C29 C28 123.4(2) . . ?
F15 C29 C24 120.0(2) . . ?
F15 C29 C28 116.5(2) . . ?
C1 N1 Au1 115.97(18) . . ?
C5 N1 Au1 124.63(17) . . ?
C5 N1 C1 119.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C12 C13 C14 173.0(2) . . . . ?
Au1 C12 C13 F1 -5.3(3) . . . . ?
Au1 C12 C17 C16 -171.8(2) . . . . ?
Au1 C12 C17 F5 7.5(4) . . . . ?
Au1 C18 C19 C20 -176.0(2) . . . . ?
Au1 C18 C19 F6 3.8(4) . . . . ?
Au1 C18 C23 C22 176.1(2) . . . . ?
Au1 C18 C23 F10 -2.9(4) . . . . ?
Au1 C24 C25 C26 176.3(2) . . . . ?
Au1 C24 C25 F11 -3.4(4) . . . . ?
Au1 C24 C29 C28 -176.0(2) . . . . ?
Au1 C24 C29 F15 4.2(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C1 N1 Au1 178.5(2) . . . . ?
C2 C1 N1 C5 1.3(4) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C4 C5 C6 C7 -127.4(3) . . . . ?
C4 C5 C6 C11 52.1(4) . . . . ?
C4 C5 N1 Au1 -177.7(2) . . . . ?
C4 C5 N1 C1 -0.7(4) . . . . ?
C5 C6 C7 C8 -179.0(3) . . . . ?
C5 C6 C11 C10 179.7(3) . . . . ?
C6 C5 N1 Au1 2.9(3) . . . . ?
C6 C5 N1 C1 179.9(2) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C7 C6 C11 C10 -0.8(5) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C6 -0.7(6) . . . . ?
C11 C6 C7 C8 1.6(5) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C14 F2 -179.3(3) . . . . ?
C13 C12 C17 C16 1.8(4) . . . . ?
C13 C12 C17 F5 -178.9(2) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 F3 -179.7(3) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C14 C15 C16 F4 -177.3(3) . . . . ?
C15 C16 C17 C12 -2.0(4) . . . . ?
C15 C16 C17 F5 178.6(3) . . . . ?
C17 C12 C13 C14 -1.0(4) . . . . ?
C17 C12 C13 F1 -179.3(2) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C20 F7 178.8(3) . . . . ?
C19 C18 C23 C22 -0.5(4) . . . . ?
C19 C18 C23 F10 -179.6(2) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C19 C20 C21 F8 -179.7(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C20 C21 C22 F9 -179.9(3) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C21 C22 C23 F10 179.0(3) . . . . ?
C23 C18 C19 C20 0.6(4) . . . . ?
C23 C18 C19 F6 -179.6(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C24 C25 C26 F12 -179.8(3) . . . . ?
C25 C24 C29 C28 1.5(4) . . . . ?
C25 C24 C29 F15 -178.2(2) . . . . ?
C25 C26 C27 C28 1.7(4) . . . . ?
C25 C26 C27 F13 -179.4(3) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C26 C27 C28 F14 179.1(3) . . . . ?
C27 C28 C29 C24 -0.4(4) . . . . ?
C27 C28 C29 F15 179.4(3) . . . . ?
C29 C24 C25 C26 -1.1(4) . . . . ?
C29 C24 C25 F11 179.1(2) . . . . ?
F1 C13 C14 C15 178.7(3) . . . . ?
F1 C13 C14 F2 -1.0(4) . . . . ?
F2 C14 C15 C16 179.2(3) . . . . ?
F2 C14 C15 F3 0.0(4) . . . . ?
F3 C15 C16 C17 -179.5(3) . . . . ?
F3 C15 C16 F4 1.9(4) . . . . ?
F4 C16 C17 C12 176.5(3) . . . . ?
F4 C16 C17 F5 -2.8(4) . . . . ?
F6 C19 C20 C21 -179.8(3) . . . . ?
F6 C19 C20 F7 -1.0(4) . . . . ?
F7 C20 C21 C22 -179.4(3) . . . . ?
F7 C20 C21 F8 1.6(5) . . . . ?
F8 C21 C22 C23 179.7(3) . . . . ?
F8 C21 C22 F9 -1.0(5) . . . . ?
F9 C22 C23 C18 -179.4(3) . . . . ?
F9 C22 C23 F10 -0.4(4) . . . . ?
F11 C25 C26 C27 179.3(3) . . . . ?
F11 C25 C26 F12 0.0(4) . . . . ?
F12 C26 C27 C28 -179.0(3) . . . . ?
F12 C26 C27 F13 -0.1(4) . . . . ?
F13 C27 C28 C29 179.8(3) . . . . ?
F13 C27 C28 F14 0.2(4) . . . . ?
F14 C28 C29 C24 179.2(3) . . . . ?
F14 C28 C29 F15 -1.0(4) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
N1 C5 C6 C7 52.0(4) . . . . ?
N1 C5 C6 C11 -128.5(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 15 -14 0.0377 7.9995 15.0013 -13.9991 0.6913 0.7516 0.0145
1 -14 21 0.1410 1.0002 -14.0004 20.9997 -0.5737 -0.2726 -0.7563
-8 -14 -10 0.1394 -7.9995 -14.0018 -10.0011 -0.5901 -0.2766 0.7794
-8 11 16 0.0920 -7.9999 11.0006 16.0003 0.2863 -0.9373 -0.0709
4 -9 -24 0.1105 4.0000 -9.0009 -24.0005 -0.2332 0.8086 0.5631
8 -15 8 0.1612 7.9999 -15.0003 7.9998 -0.5008 0.4792 -0.7241
5 -21 -11 0.1631 5.0001 -21.0013 -11.0008 -0.7102 0.6850 0.0721
3 6 23 0.1955 2.9998 6.0012 23.0006 0.1988 -0.2859 -0.9284
-4 23 10 0.1003 -4.0002 23.0015 10.0009 0.7994 -0.6067 -0.0951

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1024829'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_date             2014-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
tris(pentafluorophenyl)[1-phenylisoquinoline-κ
_chemical_formula_moiety         '2(C33 H11 Au F15 N), C4 H10 O'
_chemical_formula_sum            'C70 H32 Au2 F30 N2 O'
_chemical_formula_weight         1880.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2092(3)
_cell_length_b                   12.1878(3)
_cell_length_c                   12.5527(3)
_cell_angle_alpha                104.977(2)
_cell_angle_beta                 106.125(2)
_cell_angle_gamma                98.915(2)
_cell_volume                     1543.23(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15848
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.6266
_cell_measurement_theta_min      2.8519
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   13.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -77.0000   90.0000 137

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00  -66.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100 -178.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   52.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   38.0000    0.0000 123

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00    5.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -38.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00    5.00   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -99.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   37.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -38.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   80.00  106.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega -108.00  -32.00   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  178.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega  -66.00   62.00   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   19.0000 -150.0000 160
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0092795000
_diffrn_orient_matrix_UB_12      -0.0433853000
_diffrn_orient_matrix_UB_13      0.0272094000
_diffrn_orient_matrix_UB_21      0.0630473000
_diffrn_orient_matrix_UB_22      -0.0064451000
_diffrn_orient_matrix_UB_23      0.0055668000
_diffrn_orient_matrix_UB_31      0.0235202000
_diffrn_orient_matrix_UB_32      0.0439991000
_diffrn_orient_matrix_UB_33      0.0554683000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8782
_reflns_number_total             9409

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B)
3.b Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.7404(2) 0.3742(2) 0.41851(19) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.7053(2) 0.4745(2) 0.4757(2) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.6129(2) 0.5192(2) 0.4075(2) 0.0297(5) Uani 1 1 d . . . . .
C4 C 0.5593(2) 0.4602(2) 0.2871(2) 0.0329(5) Uani 1 1 d . . . . .
H4 H 0.4964 0.4856 0.2407 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5990(2) 0.3661(2) 0.2381(2) 0.0289(5) Uani 1 1 d . . . . .
H5 H 0.5634 0.3290 0.1578 0.035 Uiso 1 1 calc R . . . .
C6 C 0.7627(2) 0.5343(2) 0.5974(2) 0.0346(6) Uani 1 1 d . . . . .
H6 H 0.8235 0.5066 0.6433 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7286(3) 0.6324(3) 0.6468(3) 0.0451(8) Uani 1 1 d . . . . .
H7 H 0.7661 0.6706 0.7267 0.054 Uiso 1 1 calc R . . . .
C8 C 0.6376(3) 0.6773(3) 0.5791(3) 0.0491(8) Uani 1 1 d . . . . .
H8 H 0.6169 0.7453 0.6145 0.059 Uiso 1 1 calc R . . . .
C9 C 0.5802(3) 0.6215(3) 0.4627(3) 0.0417(7) Uani 1 1 d . . . . .
H9 H 0.5190 0.6506 0.4189 0.050 Uiso 1 1 calc R . . . .
C10 C 0.8323(2) 0.3215(2) 0.48609(19) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.9519(2) 0.3214(2) 0.4723(2) 0.0339(5) Uani 1 1 d . . . . .
H11 H 0.9751 0.3551 0.4202 0.041 Uiso 1 1 calc R . . . .
C12 C 1.0353(3) 0.2714(3) 0.5360(3) 0.0452(7) Uani 1 1 d . . . . .
H12 H 1.1153 0.2726 0.5276 0.054 Uiso 1 1 calc R . . . .
C13 C 1.0008(3) 0.2193(3) 0.6127(3) 0.0478(8) Uani 1 1 d . . . . .
H13 H 1.0570 0.1846 0.6546 0.057 Uiso 1 1 calc R . . . .
C14 C 0.8819(3) 0.2190(3) 0.6266(2) 0.0434(7) Uani 1 1 d . . . . .
H14 H 0.8583 0.1840 0.6777 0.052 Uiso 1 1 calc R . . . .
C15 C 0.7989(3) 0.2708(2) 0.5645(2) 0.0347(6) Uani 1 1 d . . . . .
H15 H 0.7201 0.2718 0.5750 0.042 Uiso 1 1 calc R . . . .
C16 C 0.7928(2) 0.2810(2) 0.1080(2) 0.0257(5) Uani 1 1 d . . . . .
C17 C 0.7322(2) 0.2424(2) -0.0116(2) 0.0293(5) Uani 1 1 d . . . . .
C18 C 0.7438(3) 0.3098(2) -0.0823(2) 0.0341(6) Uani 1 1 d . . . . .
C19 C 0.8169(3) 0.4232(3) -0.0344(2) 0.0367(6) Uani 1 1 d . . . . .
C20 C 0.8808(3) 0.4661(2) 0.0854(2) 0.0346(6) Uani 1 1 d . . . . .
C21 C 0.8679(2) 0.3957(2) 0.1524(2) 0.0298(5) Uani 1 1 d . . . . .
C22 C 0.8069(2) 0.0494(2) 0.1275(2) 0.0256(5) Uani 1 1 d . . . . .
C23 C 0.9367(2) 0.0554(2) 0.1573(2) 0.0316(5) Uani 1 1 d . . . . .
C24 C 0.9852(2) -0.0365(3) 0.1118(2) 0.0356(6) Uani 1 1 d . . . . .
C25 C 0.9020(3) -0.1383(2) 0.0313(2) 0.0346(6) Uani 1 1 d . . . . .
C26 C 0.7720(2) -0.1465(2) -0.0010(2) 0.0303(5) Uani 1 1 d . . . . .
C27 C 0.7264(2) -0.0545(2) 0.0485(2) 0.0276(5) Uani 1 1 d . . . . .
C28 C 0.6717(2) 0.0746(2) 0.28977(19) 0.0249(5) Uani 1 1 d . . . . .
C29 C 0.5449(2) 0.0619(2) 0.28348(18) 0.0250(4) Uani 1 1 d . . . . .
C30 C 0.4855(2) -0.0105(2) 0.33140(19) 0.0282(5) Uani 1 1 d . . . . .
C31 C 0.5552(2) -0.0735(2) 0.3896(2) 0.0298(5) Uani 1 1 d . . . . .
C32 C 0.6825(3) -0.0631(2) 0.3996(2) 0.0321(5) Uani 1 1 d . . . . .
C33 C 0.7373(2) 0.0095(2) 0.3491(2) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.68972(18) 0.32379(17) 0.30262(16) 0.0234(4) Uani 1 1 d . . . . .
F1 F 0.65441(16) 0.13351(14) -0.06446(12) 0.0414(4) Uani 1 1 d . . . . .
F2 F 0.68011(18) 0.26880(16) -0.19840(12) 0.0487(5) Uani 1 1 d . . . . .
F3 F 0.82369(19) 0.49166(16) -0.10097(15) 0.0530(5) Uani 1 1 d . . . . .
F4 F 0.95121(18) 0.57696(15) 0.13280(15) 0.0515(5) Uani 1 1 d . . . . .
F5 F 0.92912(15) 0.44411(14) 0.26863(13) 0.0419(4) Uani 1 1 d . . . . .
F6 F 1.02153(14) 0.15396(15) 0.23583(14) 0.0447(4) Uani 1 1 d . . . . .
F7 F 1.11188(15) -0.02784(18) 0.14424(16) 0.0519(5) Uani 1 1 d . . . . .
F8 F 0.94662(18) -0.22784(17) -0.01558(17) 0.0515(5) Uani 1 1 d . . . . .
F9 F 0.69100(16) -0.24568(14) -0.08028(13) 0.0422(4) Uani 1 1 d . . . . .
F10 F 0.59874(13) -0.06893(14) 0.01825(12) 0.0339(3) Uani 1 1 d . . . . .
F11 F 0.47202(13) 0.12181(14) 0.22753(12) 0.0324(3) Uani 1 1 d . . . . .
F12 F 0.36255(14) -0.01836(15) 0.32423(13) 0.0375(4) Uani 1 1 d . . . . .
F13 F 0.49940(16) -0.14424(14) 0.43715(13) 0.0396(4) Uani 1 1 d . . . . .
F14 F 0.74969(17) -0.12383(16) 0.45756(15) 0.0484(4) Uani 1 1 d . . . . .
F15 F 0.86205(14) 0.01509(15) 0.36037(14) 0.0398(4) Uani 1 1 d . . . . .
Au1 Au 0.74523(2) 0.18254(2) 0.20940(2) 0.02284(3) Uani 1 1 d . . . . .
O1 O 0.5319(5) 0.4924(7) 0.0051(6) 0.0515(12) Uani 0.5 1 d . . P A -1
C34 C 0.4020(7) 0.4296(8) -0.0561(6) 0.0478(16) Uani 0.5 1 d . . P A -1
H34A H 0.3579 0.4741 -0.1009 0.057 Uiso 0.5 1 calc R . P A -1
H34B H 0.3595 0.4189 -0.0006 0.057 Uiso 0.5 1 calc R . P A -1
C35 C 0.3958(8) 0.3139(7) -0.1357(7) 0.0544(18) Uani 0.5 1 d . . P A -1
H35A H 0.3078 0.2722 -0.1765 0.082 Uiso 0.5 1 calc R . P A -1
H35B H 0.4369 0.3247 -0.1912 0.082 Uiso 0.5 1 calc R . P A -1
H35C H 0.4385 0.2697 -0.0911 0.082 Uiso 0.5 1 calc R . P A -1
C36 C 0.5474(9) 0.6092(8) 0.0769(7) 0.054(2) Uani 0.5 1 d . . P A -1
H36A H 0.4963 0.6082 0.1278 0.065 Uiso 0.5 1 calc R . P A -1
H36B H 0.5177 0.6561 0.0280 0.065 Uiso 0.5 1 calc R . P A -1
C37 C 0.6836(8) 0.6613(7) 0.1480(7) 0.0607(19) Uani 0.5 1 d . . P A -1
H37A H 0.6933 0.7397 0.1960 0.091 Uiso 0.5 1 calc R . P A -1
H37B H 0.7124 0.6152 0.1969 0.091 Uiso 0.5 1 calc R . P A -1
H37C H 0.7337 0.6630 0.0973 0.091 Uiso 0.5 1 calc R . 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
C1 C2 1.420(3) . ?
C1 C10 1.481(3) . ?
C1 N1 1.337(3) . ?
C2 C3 1.424(4) . ?
C2 C6 1.418(3) . ?
C3 C4 1.400(4) . ?
C3 C9 1.416(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(4) . ?
C5 H5 0.9300 . ?
C5 N1 1.371(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.359(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.412(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.356(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(3) . ?
C10 C15 1.392(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(3) . ?
C16 C21 1.395(3) . ?
C16 Au1 2.077(2) . ?
C17 C18 1.374(4) . ?
C17 F1 1.352(3) . ?
C18 C19 1.375(4) . ?
C18 F2 1.349(3) . ?
C19 C20 1.388(4) . ?
C19 F3 1.333(3) . ?
C20 C21 1.366(4) . ?
C20 F4 1.340(3) . ?
C21 F5 1.350(3) . ?
C22 C23 1.383(3) . ?
C22 C27 1.379(3) . ?
C22 Au1 2.012(2) . ?
C23 C24 1.381(4) . ?
C23 F6 1.353(3) . ?
C24 C25 1.378(4) . ?
C24 F7 1.343(3) . ?
C25 C26 1.380(4) . ?
C25 F8 1.337(3) . ?
C26 C27 1.378(3) . ?
C26 F9 1.345(3) . ?
C27 F10 1.344(3) . ?
C28 C29 1.383(3) . ?
C28 C33 1.380(3) . ?
C28 Au1 2.059(2) . ?
C29 C30 1.378(3) . ?
C29 F11 1.351(3) . ?
C30 C31 1.376(4) . ?
C30 F12 1.343(3) . ?
C31 C32 1.379(4) . ?
C31 F13 1.341(3) . ?
C32 C33 1.379(4) . ?
C32 F14 1.338(3) . ?
C33 F15 1.355(3) . ?
N1 Au1 2.101(2) . ?
O1 C34 1.424(10) . ?
O1 C36 1.429(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.482(12) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.477(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 120.8(2) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C10 118.3(2) . . ?
C1 C2 C3 118.7(2) . . ?
C6 C2 C1 122.4(2) . . ?
C6 C2 C3 118.9(2) . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 C9 122.7(3) . . ?
C9 C3 C2 119.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 N1 122.4(2) . . ?
N1 C5 H5 118.8 . . ?
C2 C6 H6 120.1 . . ?
C7 C6 C2 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C3 C9 H9 119.8 . . ?
C8 C9 C3 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C1 121.2(2) . . ?
C15 C10 C1 119.4(2) . . ?
C15 C10 C11 119.4(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 114.3(2) . . ?
C17 C16 Au1 120.18(17) . . ?
C21 C16 Au1 124.68(17) . . ?
C18 C17 C16 123.6(2) . . ?
F1 C17 C16 119.8(2) . . ?
F1 C17 C18 116.6(2) . . ?
C17 C18 C19 120.1(2) . . ?
F2 C18 C17 121.3(2) . . ?
F2 C18 C19 118.6(2) . . ?
C18 C19 C20 118.6(2) . . ?
F3 C19 C18 120.8(2) . . ?
F3 C19 C20 120.6(2) . . ?
C21 C20 C19 119.4(2) . . ?
F4 C20 C19 118.9(2) . . ?
F4 C20 C21 121.6(2) . . ?
C20 C21 C16 124.0(2) . . ?
F5 C21 C16 119.6(2) . . ?
F5 C21 C20 116.4(2) . . ?
C23 C22 Au1 119.73(17) . . ?
C27 C22 C23 116.3(2) . . ?
C27 C22 Au1 123.72(18) . . ?
C24 C23 C22 122.8(2) . . ?
F6 C23 C22 119.7(2) . . ?
F6 C23 C24 117.5(2) . . ?
C25 C24 C23 119.3(2) . . ?
F7 C24 C23 121.0(2) . . ?
F7 C24 C25 119.7(2) . . ?
C24 C25 C26 119.2(2) . . ?
F8 C25 C24 120.5(2) . . ?
F8 C25 C26 120.3(2) . . ?
C27 C26 C25 120.1(2) . . ?
F9 C26 C25 119.1(2) . . ?
F9 C26 C27 120.8(2) . . ?
C26 C27 C22 122.2(2) . . ?
F10 C27 C22 120.0(2) . . ?
F10 C27 C26 117.8(2) . . ?
C29 C28 Au1 118.98(18) . . ?
C33 C28 C29 115.3(2) . . ?
C33 C28 Au1 125.74(18) . . ?
C30 C29 C28 123.6(2) . . ?
F11 C29 C28 120.1(2) . . ?
F11 C29 C30 116.4(2) . . ?
C31 C30 C29 118.9(2) . . ?
F12 C30 C29 121.2(2) . . ?
F12 C30 C31 119.9(2) . . ?
C30 C31 C32 120.0(2) . . ?
F13 C31 C30 119.9(2) . . ?
F13 C31 C32 120.2(2) . . ?
C33 C32 C31 119.0(2) . . ?
F14 C32 C31 119.4(2) . . ?
F14 C32 C33 121.5(2) . . ?
C32 C33 C28 123.3(2) . . ?
F15 C33 C28 120.3(2) . . ?
F15 C33 C32 116.4(2) . . ?
C1 N1 C5 119.9(2) . . ?
C1 N1 Au1 123.45(17) . . ?
C5 N1 Au1 116.60(15) . . ?
C16 Au1 N1 89.64(8) . . ?
C22 Au1 C16 91.12(9) . . ?
C22 Au1 C28 88.55(9) . . ?
C22 Au1 N1 176.97(8) . . ?
C28 Au1 C16 171.30(9) . . ?
C28 Au1 N1 91.15(8) . . ?
C34 O1 C36 114.0(5) . . ?
O1 C34 H34A 109.6 . . ?
O1 C34 H34B 109.6 . . ?
O1 C34 C35 110.1(7) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 H36A 109.7 . . ?
O1 C36 H36B 109.7 . . ?
O1 C36 C37 109.9(7) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
C1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C9 -177.8(2) . . . . ?
C1 C2 C6 C7 177.6(2) . . . . ?
C1 C10 C11 C12 -179.8(2) . . . . ?
C1 C10 C15 C14 178.7(2) . . . . ?
C2 C1 C10 C11 -114.8(3) . . . . ?
C2 C1 C10 C15 65.4(3) . . . . ?
C2 C1 N1 C5 -2.5(3) . . . . ?
C2 C1 N1 Au1 175.70(16) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C2 C3 C9 C8 0.9(4) . . . . ?
C2 C6 C7 C8 -0.6(4) . . . . ?
C3 C2 C6 C7 0.2(3) . . . . ?
C3 C4 C5 N1 1.2(4) . . . . ?
C4 C3 C9 C8 -178.1(3) . . . . ?
C4 C5 N1 C1 1.3(4) . . . . ?
C4 C5 N1 Au1 -176.96(19) . . . . ?
C6 C2 C3 C4 178.7(2) . . . . ?
C6 C2 C3 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C7 C8 C9 C3 -1.3(4) . . . . ?
C9 C3 C4 C5 176.7(2) . . . . ?
C10 C1 C2 C3 -177.6(2) . . . . ?
C10 C1 C2 C6 5.1(3) . . . . ?
C10 C1 N1 C5 176.3(2) . . . . ?
C10 C1 N1 Au1 -5.5(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C10 C15 C14 -1.1(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C10 1.2(4) . . . . ?
C15 C10 C11 C12 0.0(4) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C17 C18 F2 -178.5(2) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C16 C21 F5 178.3(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C17 C18 C19 F3 -176.5(3) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C18 C19 C20 F4 -179.3(3) . . . . ?
C19 C20 C21 C16 -0.2(4) . . . . ?
C19 C20 C21 F5 -177.9(2) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
C21 C16 C17 F1 -178.5(2) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C22 C23 C24 F7 -179.0(2) . . . . ?
C23 C22 C27 C26 -1.8(4) . . . . ?
C23 C22 C27 F10 177.6(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C23 C24 C25 F8 178.8(3) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C24 C25 C26 F9 179.5(2) . . . . ?
C25 C26 C27 C22 2.6(4) . . . . ?
C25 C26 C27 F10 -176.9(2) . . . . ?
C27 C22 C23 C24 -0.1(4) . . . . ?
C27 C22 C23 F6 -178.9(2) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C28 C29 C30 F12 179.0(2) . . . . ?
C29 C28 C33 C32 -0.3(3) . . . . ?
C29 C28 C33 F15 179.9(2) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C29 C30 C31 F13 179.9(2) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C30 C31 C32 F14 179.3(2) . . . . ?
C31 C32 C33 C28 1.0(4) . . . . ?
C31 C32 C33 F15 -179.2(2) . . . . ?
C33 C28 C29 C30 -0.4(3) . . . . ?
C33 C28 C29 F11 179.9(2) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
N1 C1 C2 C6 -176.2(2) . . . . ?
N1 C1 C10 C11 66.4(3) . . . . ?
N1 C1 C10 C15 -113.4(3) . . . . ?
F1 C17 C18 C19 177.3(3) . . . . ?
F1 C17 C18 F2 0.1(4) . . . . ?
F2 C18 C19 C20 179.0(2) . . . . ?
F2 C18 C19 F3 0.8(4) . . . . ?
F3 C19 C20 C21 177.2(3) . . . . ?
F3 C19 C20 F4 -1.1(4) . . . . ?
F4 C20 C21 C16 178.0(2) . . . . ?
F4 C20 C21 F5 0.4(4) . . . . ?
F6 C23 C24 C25 -179.9(2) . . . . ?
F6 C23 C24 F7 -0.2(4) . . . . ?
F7 C24 C25 C26 179.7(2) . . . . ?
F7 C24 C25 F8 -0.8(4) . . . . ?
F8 C25 C26 C27 179.3(2) . . . . ?
F8 C25 C26 F9 0.0(4) . . . . ?
F9 C26 C27 C22 -178.1(2) . . . . ?
F9 C26 C27 F10 2.4(4) . . . . ?
F11 C29 C30 C31 -179.9(2) . . . . ?
F11 C29 C30 F12 -1.3(3) . . . . ?
F12 C30 C31 C32 -178.3(2) . . . . ?
F12 C30 C31 F13 1.3(3) . . . . ?
F13 C31 C32 C33 179.4(2) . . . . ?
F13 C31 C32 F14 -0.3(4) . . . . ?
F14 C32 C33 C28 -179.2(2) . . . . ?
F14 C32 C33 F15 0.6(4) . . . . ?
Au1 C16 C17 C18 169.8(2) . . . . ?
Au1 C16 C17 F1 -8.7(3) . . . . ?
Au1 C16 C21 C20 -168.5(2) . . . . ?
Au1 C16 C21 F5 9.1(3) . . . . ?
Au1 C22 C23 C24 174.5(2) . . . . ?
Au1 C22 C23 F6 -4.3(3) . . . . ?
Au1 C22 C27 C26 -176.19(19) . . . . ?
Au1 C22 C27 F10 3.2(3) . . . . ?
Au1 C28 C29 C30 178.19(17) . . . . ?
Au1 C28 C29 F11 -1.5(3) . . . . ?
Au1 C28 C33 C32 -178.84(18) . . . . ?
Au1 C28 C33 F15 1.4(3) . . . . ?
C34 O1 C36 C37 172.6(6) . . . . ?
C36 O1 C34 C35 175.1(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -14 13 0.0756 -2.0000 -14.0000 13.0000 0.9797 0.0365 0.0581
2 14 -13 0.0756 2.0000 14.0000 -13.0000 -0.9797 -0.0365 -0.0581
0 -11 -8 0.1277 0.0000 -11.0000 -8.0000 0.2596 0.0264 -0.9277
-2 -3 17 0.1039 -2.0000 -3.0000 17.0000 0.6113 -0.0121 0.7639
15 1 0 0.1017 15.0000 1.0000 -0.0000 -0.1826 0.9393 0.3968
-11 -4 -5 0.0591 -11.0000 -4.0000 -5.0000 0.1396 -0.6956 -0.7121
3 8 11 0.1389 3.0000 8.0000 11.0000 -0.0756 0.1988 1.0327
-13 3 12 0.2257 -13.0000 3.0000 12.0000 0.3170 -0.7721 0.4919
12 -5 -13 0.1867 12.0000 -5.0000 -13.0000 -0.2481 0.7164 -0.6588
-9 5 -11 0.0669 -9.0000 5.0000 -11.0000 -0.4327 -0.6609 -0.6018

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1024830'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_date             2014-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
tris(pentafluorophenyl)[2-thiophen-2-ylpyridine-κN]gold(III)
;
_chemical_formula_moiety         'C27 H7 Au F15 N S'
_chemical_formula_sum            'C27 H7 Au F15 N S'
_chemical_formula_weight         859.36
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.9119(2)
_cell_length_b                   18.0726(4)
_cell_length_c                   18.4278(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.163(2)
_cell_angle_gamma                90
_cell_volume                     2614.40(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19344
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.7597
_cell_measurement_theta_min      2.8233
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.829
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00  -39.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537  -57.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   46.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   57.0000   90.0000 113

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   88.20   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   57.0000 -120.0000 119

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   17.20   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350  -38.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   93.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   57.0000  120.0000 118

#__ type_ start__ end____ width___ exp.time_
  6 omega   12.00   38.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   57.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega  -52.00   -5.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350  -57.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega  -49.00   52.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   57.0000    0.0000 127

#__ type_ start__ end____ width___ exp.time_
  9 omega   -6.00   45.20   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   38.0000   30.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0835317000
_diffrn_orient_matrix_UB_12      -0.0098623000
_diffrn_orient_matrix_UB_13      0.0155053000
_diffrn_orient_matrix_UB_21      0.0060664000
_diffrn_orient_matrix_UB_22      0.0332660000
_diffrn_orient_matrix_UB_23      0.0206124000
_diffrn_orient_matrix_UB_31      -0.0339184000
_diffrn_orient_matrix_UB_32      -0.0183370000
_diffrn_orient_matrix_UB_33      0.0289782000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4999
_reflns_number_total             5337

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+2.0306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C6-S1A \\sim C6-S1B
 with sigma of 0.005
 C6-C7A \\sim C6-C7B
 with sigma of 0.006
3. Uiso/Uaniso restraints and constraints
Uanis(C7A) = Uanis(C7B) = Uanis(S1A) = Uanis(S1B)
4. Others
 Sof(C7B)=Sof(H7B)=Sof(H8B)=Sof(H9B)=Sof(S1B)=1-FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(H8A)=Sof(H9A)=Sof(S1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7A(H7A), C7B(H7B), C8(H8A), C8(H8B), C9(H9A),
  C9(H9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.75142(2) 0.38802(2) 0.74075(2) 0.01639(5) Uani 1 1 d . . . . .
C1 C 1.0644(4) 0.33764(18) 0.83297(17) 0.0216(6) Uani 1 1 d . . . . .
H1 H 1.0813 0.3886 0.8335 0.026 Uiso 1 1 calc R . . . .
C2 C 1.1892(4) 0.29338(18) 0.86808(18) 0.0272(7) Uani 1 1 d . . . . .
H2 H 1.2880 0.3139 0.8925 0.033 Uiso 1 1 calc R . . . .
C3 C 1.1655(4) 0.21773(19) 0.86656(19) 0.0307(8) Uani 1 1 d . . . . .
H3 H 1.2486 0.1864 0.8897 0.037 Uiso 1 1 calc R . . . .
C4 C 1.0169(4) 0.18934(18) 0.83019(19) 0.0276(7) Uani 1 1 d . . . . .
H4 H 1.0000 0.1384 0.8284 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8929(4) 0.23591(17) 0.79631(17) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.7327(4) 0.20554(17) 0.75992(16) 0.0226(7) Uani 1 1 d . . . . .
C7A C 0.7142(7) 0.1481(3) 0.7103(4) 0.0328(3) Uani 0.811(3) 1 d . . P A 1
H7A H 0.8058 0.1234 0.6943 0.039 Uiso 0.811(3) 1 calc R . P A 1
C7B C 0.573(2) 0.2214(19) 0.778(2) 0.0328(3) Uani 0.189(3) 1 d . . P A 2
H7B H 0.5458 0.2524 0.8154 0.039 Uiso 0.189(3) 1 calc R . P A 2
C8 C 0.5411(5) 0.1305(2) 0.6859(2) 0.0402(9) Uani 1 1 d . . . . .
H8A H 0.5053 0.0942 0.6517 0.048 Uiso 0.811(3) 1 calc R . P A 1
H8B H 0.4923 0.0938 0.6547 0.048 Uiso 0.189(3) 1 calc R . P A 2
C9 C 0.4374(5) 0.1735(2) 0.7194(2) 0.0420(9) Uani 1 1 d . . . . .
H9A H 0.3194 0.1697 0.7109 0.050 Uiso 0.811(3) 1 calc R . P A 1
H9B H 0.3191 0.1760 0.7119 0.050 Uiso 0.189(3) 1 calc R . P A 2
C10 C 0.7703(4) 0.33347(16) 0.64407(16) 0.0192(6) Uani 1 1 d . . . . .
C11 C 0.9279(4) 0.32032(17) 0.62240(17) 0.0229(7) Uani 1 1 d . . . . .
C12 C 0.9514(4) 0.28159(18) 0.55991(18) 0.0265(7) Uani 1 1 d . . . . .
C13 C 0.8113(5) 0.25525(18) 0.51611(18) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.6509(4) 0.26785(18) 0.53482(18) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.6333(4) 0.30699(17) 0.59777(17) 0.0230(7) Uani 1 1 d . . . . .
C16 C 0.5888(4) 0.46024(16) 0.68558(17) 0.0209(6) Uani 1 1 d . . . . .
C17 C 0.6335(4) 0.50415(18) 0.63034(18) 0.0255(7) Uani 1 1 d . . . . .
C18 C 0.5146(5) 0.54901(18) 0.58939(19) 0.0307(8) Uani 1 1 d . . . . .
C19 C 0.3498(4) 0.55045(18) 0.6050(2) 0.0327(8) Uani 1 1 d . . . . .
C20 C 0.3029(4) 0.50783(18) 0.6607(2) 0.0294(8) Uani 1 1 d . . . . .
C21 C 0.4231(4) 0.46394(17) 0.70050(18) 0.0242(7) Uani 1 1 d . . . . .
C22 C 0.7495(4) 0.44930(16) 0.83550(17) 0.0197(6) Uani 1 1 d . . . . .
C23 C 0.8458(4) 0.51293(18) 0.84637(19) 0.0266(7) Uani 1 1 d . . . . .
C24 C 0.8666(5) 0.55114(19) 0.9117(2) 0.0342(8) Uani 1 1 d . . . . .
C25 C 0.7876(5) 0.5257(2) 0.9690(2) 0.0351(8) Uani 1 1 d . . . . .
C26 C 0.6890(4) 0.4632(2) 0.96071(18) 0.0312(8) Uani 1 1 d . . . . .
C27 C 0.6698(4) 0.42717(17) 0.89435(18) 0.0231(7) Uani 1 1 d . . . . .
F1 F 1.0703(2) 0.34548(11) 0.66365(11) 0.0329(5) Uani 1 1 d . . . . .
F2 F 1.1079(3) 0.27031(13) 0.54113(12) 0.0428(5) Uani 1 1 d . . . . .
F3 F 0.8321(3) 0.21786(13) 0.45480(12) 0.0435(6) Uani 1 1 d . . . . .
F4 F 0.5137(3) 0.24319(12) 0.49154(11) 0.0401(5) Uani 1 1 d . . . . .
F5 F 0.4728(2) 0.31750(11) 0.61351(11) 0.0324(5) Uani 1 1 d . . . . .
F6 F 0.7930(2) 0.50452(11) 0.61285(12) 0.0359(5) Uani 1 1 d . . . . .
F7 F 0.5614(3) 0.59033(13) 0.53429(13) 0.0457(6) Uani 1 1 d . . . . .
F8 F 0.2347(3) 0.59396(13) 0.56588(14) 0.0514(6) Uani 1 1 d . . . . .
F9 F 0.1417(2) 0.50955(12) 0.67629(13) 0.0437(6) Uani 1 1 d . . . . .
F10 F 0.3710(2) 0.42289(11) 0.75447(11) 0.0341(5) Uani 1 1 d . . . . .
F11 F 0.9282(3) 0.53923(12) 0.79229(12) 0.0433(6) Uani 1 1 d . . . . .
F12 F 0.9649(4) 0.61190(12) 0.92000(17) 0.0607(8) Uani 1 1 d . . . . .
F13 F 0.8072(3) 0.56142(14) 1.03359(13) 0.0582(7) Uani 1 1 d . . . . .
F14 F 0.6132(3) 0.43736(14) 1.01696(12) 0.0491(6) Uani 1 1 d . . . . .
F15 F 0.5689(3) 0.36682(11) 0.88821(11) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.9187(3) 0.31051(13) 0.79783(13) 0.0178(5) Uani 1 1 d . . . . .
S1A S 0.53700(17) 0.23495(8) 0.77808(11) 0.0328(3) Uani 0.811(3) 1 d . . P A 1
S1B S 0.7340(7) 0.1378(3) 0.6958(3) 0.0328(3) Uani 0.189(3) 1 d . . P A 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 C10 2.058(3) . ?
Au1 C16 2.016(3) . ?
Au1 C22 2.069(3) . ?
Au1 N1 2.115(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C1 N1 1.343(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 C6 1.465(4) . ?
C5 N1 1.363(4) . ?
C6 C7A 1.379(7) . ?
C6 C7B 1.381(9) . ?
C6 S1A 1.709(3) . ?
C6 S1B 1.702(4) . ?
C7A H7A 0.9300 . ?
C7A C8 1.423(7) . ?
C7B H7B 0.9300 . ?
C7B C9 1.67(4) . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C8 C9 1.336(5) . ?
C8 S1B 1.520(7) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C9 S1A 1.676(4) . ?
C10 C11 1.377(4) . ?
C10 C15 1.378(4) . ?
C11 C12 1.380(4) . ?
C11 F1 1.357(4) . ?
C12 C13 1.373(5) . ?
C12 F2 1.342(4) . ?
C13 C14 1.375(5) . ?
C13 F3 1.344(4) . ?
C14 C15 1.380(4) . ?
C14 F4 1.341(4) . ?
C15 F5 1.351(4) . ?
C16 C17 1.372(4) . ?
C16 C21 1.374(4) . ?
C17 C18 1.391(5) . ?
C17 F6 1.341(4) . ?
C18 C19 1.370(5) . ?
C18 F7 1.349(4) . ?
C19 C20 1.372(5) . ?
C19 F8 1.343(4) . ?
C20 C21 1.377(4) . ?
C20 F9 1.342(4) . ?
C21 F10 1.346(4) . ?
C22 C23 1.381(4) . ?
C22 C27 1.380(4) . ?
C23 C24 1.380(5) . ?
C23 F11 1.344(4) . ?
C24 C25 1.372(5) . ?
C24 F12 1.343(4) . ?
C25 C26 1.370(5) . ?
C25 F13 1.346(4) . ?
C26 C27 1.377(5) . ?
C26 F14 1.345(4) . ?
C27 F15 1.348(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
C10 Au1 C22 174.81(12) . . ?
C10 Au1 N1 90.28(10) . . ?
C16 Au1 C10 89.09(12) . . ?
C16 Au1 C22 90.44(12) . . ?
C16 Au1 N1 178.84(11) . . ?
C22 Au1 N1 90.28(11) . . ?
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(3) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.3(3) . . ?
N1 C5 C4 119.8(3) . . ?
N1 C5 C6 119.9(3) . . ?
C5 C6 S1A 123.2(2) . . ?
C5 C6 S1B 120.5(3) . . ?
C7A C6 C5 126.9(3) . . ?
C7A C6 S1A 109.9(3) . . ?
C7B C6 C5 125.3(16) . . ?
C7B C6 S1B 113.8(16) . . ?
C6 C7A H7A 123.3 . . ?
C6 C7A C8 113.3(4) . . ?
C8 C7A H7A 123.3 . . ?
C6 C7B H7B 127.2 . . ?
C6 C7B C9 106(2) . . ?
C9 C7B H7B 127.2 . . ?
C7A C8 H8A 124.9 . . ?
C9 C8 C7A 110.3(4) . . ?
C9 C8 H8A 124.9 . . ?
C9 C8 H8B 118.0 . . ?
C9 C8 S1B 124.0(4) . . ?
S1B C8 H8B 118.0 . . ?
C7B C9 H9B 128.6 . . ?
C8 C9 C7B 102.8(6) . . ?
C8 C9 H9A 122.7 . . ?
C8 C9 H9B 128.6 . . ?
C8 C9 S1A 114.7(3) . . ?
S1A C9 H9A 122.7 . . ?
C11 C10 Au1 120.0(2) . . ?
C11 C10 C15 115.5(3) . . ?
C15 C10 Au1 124.5(2) . . ?
C10 C11 C12 123.4(3) . . ?
F1 C11 C10 119.9(3) . . ?
F1 C11 C12 116.7(3) . . ?
C13 C12 C11 118.9(3) . . ?
F2 C12 C11 121.1(3) . . ?
F2 C12 C13 119.9(3) . . ?
C12 C13 C14 119.9(3) . . ?
F3 C13 C12 119.6(3) . . ?
F3 C13 C14 120.5(3) . . ?
C13 C14 C15 119.3(3) . . ?
F4 C14 C13 120.0(3) . . ?
F4 C14 C15 120.7(3) . . ?
C10 C15 C14 123.0(3) . . ?
F5 C15 C10 120.4(3) . . ?
F5 C15 C14 116.7(3) . . ?
C17 C16 Au1 122.8(2) . . ?
C17 C16 C21 117.5(3) . . ?
C21 C16 Au1 119.7(2) . . ?
C16 C17 C18 121.3(3) . . ?
F6 C17 C16 121.3(3) . . ?
F6 C17 C18 117.4(3) . . ?
C19 C18 C17 119.6(3) . . ?
F7 C18 C17 120.0(3) . . ?
F7 C18 C19 120.3(3) . . ?
C18 C19 C20 120.0(3) . . ?
F8 C19 C18 119.9(3) . . ?
F8 C19 C20 120.1(3) . . ?
C19 C20 C21 119.2(3) . . ?
F9 C20 C19 120.0(3) . . ?
F9 C20 C21 120.8(3) . . ?
C16 C21 C20 122.3(3) . . ?
F10 C21 C16 120.6(3) . . ?
F10 C21 C20 117.1(3) . . ?
C23 C22 Au1 120.4(2) . . ?
C27 C22 Au1 124.1(2) . . ?
C27 C22 C23 115.2(3) . . ?
C24 C23 C22 123.2(3) . . ?
F11 C23 C22 119.8(3) . . ?
F11 C23 C24 117.0(3) . . ?
C25 C24 C23 119.2(3) . . ?
F12 C24 C23 120.9(3) . . ?
F12 C24 C25 119.9(3) . . ?
C26 C25 C24 119.9(3) . . ?
F13 C25 C24 120.4(3) . . ?
F13 C25 C26 119.7(3) . . ?
C25 C26 C27 119.2(3) . . ?
F14 C26 C25 120.2(3) . . ?
F14 C26 C27 120.6(3) . . ?
C26 C27 C22 123.4(3) . . ?
F15 C27 C22 119.5(3) . . ?
F15 C27 C26 117.1(3) . . ?
C1 N1 Au1 116.4(2) . . ?
C1 N1 C5 119.2(3) . . ?
C5 N1 Au1 124.2(2) . . ?
C9 S1A C6 91.85(18) . . ?
C8 S1B C6 93.0(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 11 -21 0.1000 6.0000 10.9998 -21.0000 0.0671 -0.0305 -1.0138
-6 17 13 0.0788 -6.0000 17.0001 13.0001 -0.4673 0.7971 0.2685
-10 -6 -9 0.0569 -10.0000 -6.0003 -9.0000 -0.9157 -0.4458 0.1884
10 6 9 0.0829 10.0000 6.0003 9.0000 0.9157 0.4458 -0.1884
-2 -10 24 0.1006 -2.0000 -9.9997 24.0000 0.3037 0.1499 0.9467
9 13 -12 0.0873 9.0000 13.0000 -12.0000 0.4375 0.2397 -0.8914
7 -18 -9 0.0418 7.0000 -18.0001 -9.0001 0.6227 -0.7418 -0.1682
-2 19 17 0.0804 -2.0000 19.0002 17.0001 -0.0909 0.9703 0.2121
-5 4 24 0.0806 -5.0000 4.0002 24.0000 -0.0850 0.5974 0.7917
-2 -25 2 0.0975 -2.0000 -25.0001 1.9999 0.1105 -0.8026 0.5842
5 6 -23 0.0898 5.0000 5.9998 -23.0000 0.0019 -0.2442 -0.9461
-3 15 -18 0.1402 -3.0000 14.9998 -17.9999 -0.6776 0.1098 -0.6949

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
