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

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

data_shelx2
_database_code_depnum_ccdc_archive 'CCDC 1561647'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_date             2016-04-11T18:04:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C33  H35  N3  F6  Sb1  Au1'
_chemical_formula_sum            'C33 H35 Au F6 N3 Sb'
_chemical_formula_weight         906.35

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.8122(14)
_cell_length_b                   20.300(3)
_cell_length_c                   16.2816(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.119(10)
_cell_angle_gamma                90
_cell_volume                     3182.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3899
_cell_measurement_theta_min      3.447
_cell_measurement_theta_max      32.692
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752

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

_exptl_absorpt_coefficient_mu    5.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.40348
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      140(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.005
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_number            10880
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.245
_diffrn_reflns_theta_max         32.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_reflns_Friedel_coverage         0
_reflns_number_total             5278
_reflns_number_gt                4627
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5278
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.292
_refine_diff_density_min         -4.95
_refine_diff_density_rms         0.21

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6433(4) 0.43503(18) 0.4519(3) 0.0219(8) Uani 1 1 d . . . . .
C2 C 0.6470(4) 0.3664(2) 0.4529(3) 0.0313(9) Uani 1 1 d . . . . .
H2 H 0.5749 0.3434 0.4195 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5430(4) 0.47854(19) 0.4013(2) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.5725(4) 0.5470(2) 0.4063(2) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.4885(4) 0.5888(2) 0.3504(2) 0.0238(7) Uani 1 1 d . . . . .
H5 H 0.506 0.6338 0.3529 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3776(4) 0.5642(2) 0.2902(3) 0.0248(8) Uani 1 1 d . . . . .
C7 C 0.3462(4) 0.4971(2) 0.2917(3) 0.0282(9) Uani 1 1 d . . . . .
H7 H 0.2684 0.4809 0.2555 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4277(4) 0.4548(2) 0.3455(3) 0.0251(8) Uani 1 1 d . . . . .
H8 H 0.4061 0.4102 0.3448 0.03 Uiso 1 1 calc R U . . .
C9 C 0.2969(4) 0.6079(2) 0.2199(3) 0.0340(10) Uani 1 1 d . . . . .
C10A C 0.3657(19) 0.5992(11) 0.1468(12) 0.060(4) Uani 0.5 1 d . . P A 1
H10A H 0.3126 0.6214 0.099 0.09 Uiso 0.5 1 calc R U P A 1
H10B H 0.3714 0.5532 0.1346 0.09 Uiso 0.5 1 calc R U P A 1
H10C H 0.4575 0.6176 0.1595 0.09 Uiso 0.5 1 calc R U P A 1
C11A C 0.1436(12) 0.5785(8) 0.1928(8) 0.053(3) Uani 0.5 1 d . . P A 1
H11A H 0.087 0.6089 0.1558 0.079 Uiso 0.5 1 calc R U P A 1
H11B H 0.104 0.5719 0.2417 0.079 Uiso 0.5 1 calc R U P A 1
H11C H 0.1477 0.5372 0.1646 0.079 Uiso 0.5 1 calc R U P A 1
C12A C 0.2961(19) 0.6768(11) 0.2469(14) 0.083(6) Uani 0.5 1 d . . P A 1
H12A H 0.3899 0.6922 0.2634 0.125 Uiso 0.5 1 calc R U P A 1
H12B H 0.2497 0.6801 0.2936 0.125 Uiso 0.5 1 calc R U P A 1
H12C H 0.2482 0.7033 0.2016 0.125 Uiso 0.5 1 calc R U P A 1
C10B C 0.3088(19) 0.5768(11) 0.1333(12) 0.060(4) Uani 0.5 1 d . . P A 2
H10D H 0.2562 0.5366 0.1252 0.09 Uiso 0.5 1 calc R U P A 2
H10E H 0.4045 0.5675 0.1325 0.09 Uiso 0.5 1 calc R U P A 2
H10F H 0.2731 0.6071 0.0892 0.09 Uiso 0.5 1 calc R U P A 2
C11B C 0.1483(11) 0.6169(8) 0.2241(7) 0.053(3) Uani 0.5 1 d . . P A 2
H11D H 0.1049 0.5746 0.2252 0.079 Uiso 0.5 1 calc R U P A 2
H11E H 0.1026 0.6411 0.1758 0.079 Uiso 0.5 1 calc R U P A 2
H11F H 0.1411 0.641 0.2739 0.079 Uiso 0.5 1 calc R U P A 2
C12B C 0.3632(19) 0.6800(11) 0.2149(14) 0.083(6) Uani 0.5 1 d . . P A 2
H12D H 0.3079 0.7044 0.1699 0.125 Uiso 0.5 1 calc R U P A 2
H12E H 0.4561 0.6758 0.205 0.125 Uiso 0.5 1 calc R U P A 2
H12F H 0.3649 0.7028 0.2667 0.125 Uiso 0.5 1 calc R U P A 2
N3 N 0.75 0.7180(2) 0.5 0.0222(9) Uani 1 2 d S T P . .
C14 C 0.75 0.7876(3) 0.5 0.0214(10) Uani 1 2 d S T P . .
C15 C 0.8781(4) 0.8194(2) 0.5081(3) 0.0268(8) Uani 1 1 d . . . . .
C16 C 0.8736(5) 0.8875(2) 0.5080(3) 0.0359(10) Uani 1 1 d . . . . .
H16 H 0.9559 0.9113 0.5134 0.043 Uiso 1 1 calc R U . . .
C17 C 0.75 0.9206(3) 0.5 0.0395(16) Uani 1 2 d S T P . .
H17 H 0.75 0.9664 0.5 0.047 Uiso 1 2 calc R U P . .
C18 C 1.0125(4) 0.7825(2) 0.5172(3) 0.0321(9) Uani 1 1 d . . . . .
H18A H 1.0877 0.8132 0.5204 0.048 Uiso 1 1 calc R U . . .
H18B H 1.0099 0.7542 0.4697 0.048 Uiso 1 1 calc R U . . .
H18C H 1.0259 0.7564 0.5673 0.048 Uiso 1 1 calc R U . . .
N1 N 0.75 0.4673(2) 0.5 0.0193(8) Uani 1 2 d S T P . .
N2 N 0.75 0.3320(3) 0.5 0.0367(13) Uani 1 2 d S T P . .
C13 C 0.75 0.6627(3) 0.5 0.0190(10) Uani 1 2 d S T P . .
F1 F 0.6111(3) 0.71779(15) 0.66388(17) 0.0437(7) Uani 1 1 d . . . . .
F2 F 0.8776(3) 0.74341(16) 0.67880(18) 0.0451(7) Uani 1 1 d . . . . .
F3 F 0.7092(3) 0.83604(14) 0.7137(2) 0.0464(7) Uani 1 1 d . . . . .
Sb1 Sb 0.75 0.75 0.75 0.02521(10) Uani 1 2 d S . P . .
Au1 Au 0.75 0.56456(2) 0.5 0.01720(7) Uani 1 2 d S T P . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(4) . ?
C1 C2 1.394(5) . ?
C1 C3 1.454(6) . ?
C2 N2 1.340(5) . ?
C2 H2 0.93 . ?
C3 C8 1.393(5) . ?
C3 C4 1.419(5) . ?
C4 C5 1.391(5) . ?
C4 Au1 2.113(4) . ?
C5 C6 1.408(5) . ?
C5 H5 0.93 . ?
C6 C7 1.398(6) . ?
C6 C9 1.541(6) . ?
C7 C8 1.369(6) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C12A 1.47(2) . ?
C9 C11B 1.485(12) . ?
C9 C10A 1.49(2) . ?
C9 C10B 1.57(2) . ?
C9 C11A 1.599(13) . ?
C9 C12B 1.61(2) . ?
C10A H10A 0.96 . ?
C10A H10B 0.96 . ?
C10A H10C 0.96 . ?
C11A H11A 0.96 . ?
C11A H11B 0.96 . ?
C11A H11C 0.96 . ?
C12A H12A 0.96 . ?
C12A H12B 0.96 . ?
C12A H12C 0.96 . ?
C10B H10D 0.96 . ?
C10B H10E 0.96 . ?
C10B H10F 0.96 . ?
C11B H11D 0.96 . ?
C11B H11E 0.96 . ?
C11B H11F 0.96 . ?
C12B H12D 0.96 . ?
C12B H12E 0.96 . ?
C12B H12F 0.96 . ?
N3 C13 1.124(7) . ?
N3 C14 1.412(7) . ?
C14 C15 1.396(5) . ?
C14 C15 1.396(5) 2_656 ?
C15 C16 1.384(6) . ?
C15 C18 1.499(6) . ?
C16 C17 1.371(6) . ?
C16 H16 0.93 . ?
C17 C16 1.371(6) 2_656 ?
C17 H17 0.93 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
N1 C1 1.350(4) 2_656 ?
N1 Au1 1.975(4) . ?
N2 C2 1.340(5) 2_656 ?
C13 Au1 1.992(6) . ?
F1 Sb1 1.875(3) . ?
F2 Sb1 1.868(3) . ?
F3 Sb1 1.863(3) . ?
Sb1 F3 1.863(3) 7_666 ?
Sb1 F2 1.868(3) 7_666 ?
Sb1 F1 1.875(3) 7_666 ?
Au1 C4 2.113(4) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 117.5(4) . . ?
N1 C1 C3 113.5(3) . . ?
C2 C1 C3 128.8(4) . . ?
N2 C2 C1 122.8(4) . . ?
N2 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C8 C3 C4 120.5(4) . . ?
C8 C3 C1 122.3(4) . . ?
C4 C3 C1 117.0(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 Au1 132.2(3) . . ?
C3 C4 Au1 109.7(3) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C9 119.4(4) . . ?
C5 C6 C9 122.1(4) . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 120 . . ?
C3 C8 H8 120 . . ?
C12A C9 C10A 112.5(12) . . ?
C12A C9 C6 111.0(8) . . ?
C11B C9 C6 113.9(6) . . ?
C10A C9 C6 106.2(9) . . ?
C11B C9 C10B 109.5(9) . . ?
C6 C9 C10B 108.6(9) . . ?
C12A C9 C11A 112.3(10) . . ?
C10A C9 C11A 106.4(9) . . ?
C6 C9 C11A 108.1(6) . . ?
C11B C9 C12B 107.5(10) . . ?
C6 C9 C12B 114.0(8) . . ?
C10B C9 C12B 102.7(11) . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9 C11A H11A 109.5 . . ?
C9 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9 C12A H12A 109.5 . . ?
C9 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9 C10B H10D 109.5 . . ?
C9 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9 C11B H11D 109.5 . . ?
C9 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9 C12B H12D 109.5 . . ?
C9 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C13 N3 C14 180 . . ?
C15 C14 C15 124.9(5) . 2_656 ?
C15 C14 N3 117.5(3) . . ?
C15 C14 N3 117.5(3) 2_656 . ?
C16 C15 C14 115.7(4) . . ?
C16 C15 C18 121.8(4) . . ?
C14 C15 C18 122.5(4) . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C16 121.3(6) 2_656 . ?
C16 C17 H17 119.4 2_656 . ?
C16 C17 H17 119.4 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 N1 C1 122.0(5) . 2_656 ?
C1 N1 Au1 119.0(2) . . ?
C1 N1 Au1 119.0(2) 2_656 . ?
C2 N2 C2 117.3(6) 2_656 . ?
N3 C13 Au1 180 . . ?
F3 Sb1 F3 180.0(2) . 7_666 ?
F3 Sb1 F2 90.07(14) . 7_666 ?
F3 Sb1 F2 89.92(14) 7_666 7_666 ?
F3 Sb1 F2 89.93(14) . . ?
F3 Sb1 F2 90.07(14) 7_666 . ?
F2 Sb1 F2 180.00(19) 7_666 . ?
F3 Sb1 F1 89.50(14) . 7_666 ?
F3 Sb1 F1 90.50(14) 7_666 7_666 ?
F2 Sb1 F1 89.33(13) 7_666 7_666 ?
F2 Sb1 F1 90.67(14) . 7_666 ?
F3 Sb1 F1 90.50(14) . . ?
F3 Sb1 F1 89.50(14) 7_666 . ?
F2 Sb1 F1 90.67(14) 7_666 . ?
F2 Sb1 F1 89.33(13) . . ?
F1 Sb1 F1 180 7_666 . ?
N1 Au1 C13 180 . . ?
N1 Au1 C4 80.31(11) . . ?
C13 Au1 C4 99.69(11) . . ?
N1 Au1 C4 80.31(11) . 2_656 ?
C13 Au1 C4 99.69(11) . 2_656 ?
C4 Au1 C4 160.6(2) . 2_656 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        Complex2
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_properties_physical    ', Moisture-sensitive,Light-sensitive'
####################################################################### 
# 
# 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_shelx11a
_database_code_depnum_ccdc_archive 'CCDC 1561649'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_date             2017-03-03T17:33:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C30 H32 Au N3'
_chemical_formula_weight         631.55

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

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

_cell_length_a                   15.8481(4)
_cell_length_b                   6.8636(2)
_cell_length_c                   24.2184(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.999(3)
_cell_angle_gamma                90
_cell_volume                     2519.26(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9095
_cell_measurement_theta_min      2.579
_cell_measurement_theta_max      27.529

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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1248

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

_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.93512
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0376042
_diffrn_orient_matrix_ub_12      0.0269536
_diffrn_orient_matrix_ub_13      -0.0084808
_diffrn_orient_matrix_ub_21      -0.011889
_diffrn_orient_matrix_ub_22      -0.0685154
_diffrn_orient_matrix_ub_23      -0.0229005
_diffrn_orient_matrix_ub_31      -0.0251851
_diffrn_orient_matrix_ub_32      0.0724928
_diffrn_orient_matrix_ub_33      -0.0184985
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_number            16884
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.688
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             5716
_reflns_number_gt                4521
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.9760P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5716
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.078
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.182

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5741(3) 0.2602(7) 0.4792(2) 0.0158(11) Uani 1 1 d . . . . .
C2 C 0.6624(3) 0.2485(7) 0.5126(2) 0.0186(12) Uani 1 1 d . . . . .
H2 H 0.7061 0.2639 0.4944 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6235(3) 0.1941(7) 0.5949(2) 0.0184(12) Uani 1 1 d . . . . .
H3 H 0.6399 0.1682 0.6343 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5344(3) 0.2079(7) 0.5654(2) 0.0151(11) Uani 1 1 d . . . . .
C5 C 0.5366(3) 0.2925(7) 0.4176(2) 0.0148(11) Uani 1 1 d . . . . .
C6 C 0.4427(3) 0.3058(7) 0.3972(2) 0.0141(11) Uani 1 1 d . . . . .
C7 C 0.4044(3) 0.3269(8) 0.3380(2) 0.0196(12) Uani 1 1 d . . . . .
H7 H 0.3432 0.3318 0.3237 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4543(3) 0.3409(8) 0.2992(2) 0.0199(12) Uani 1 1 d . . . . .
C9 C 0.5463(3) 0.3320(8) 0.3215(2) 0.0205(12) Uani 1 1 d . . . . .
H9 H 0.5808 0.3426 0.2965 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5864(3) 0.3078(7) 0.3796(2) 0.0170(11) Uani 1 1 d . . . . .
H10 H 0.6477 0.3017 0.3934 0.02 Uiso 1 1 calc R U . . .
C11 C 0.4096(4) 0.3621(10) 0.2351(2) 0.0300(14) Uani 1 1 d . . . . .
C12 C 0.3462(5) 0.1954(12) 0.2138(3) 0.0598(13) Uani 1 1 d . . . . .
H12A H 0.3123 0.2192 0.1745 0.09 Uiso 1 1 calc R U . . .
H12B H 0.3073 0.1847 0.2375 0.09 Uiso 1 1 calc R U . . .
H12C H 0.3788 0.0763 0.2159 0.09 Uiso 1 1 calc R U . . .
C13 C 0.3572(5) 0.5517(12) 0.2241(3) 0.0598(13) Uani 1 1 d . . . . .
H13A H 0.3969 0.66 0.235 0.09 Uiso 1 1 calc R U . . .
H13B H 0.3163 0.5532 0.2465 0.09 Uiso 1 1 calc R U . . .
H13C H 0.3254 0.5613 0.1838 0.09 Uiso 1 1 calc R U . . .
C14 C 0.4726(5) 0.3644(13) 0.1986(3) 0.0598(13) Uani 1 1 d . . . . .
H14A H 0.5124 0.4725 0.2098 0.09 Uiso 1 1 calc R U . . .
H14B H 0.4398 0.377 0.1586 0.09 Uiso 1 1 calc R U . . .
H14C H 0.5057 0.2451 0.2043 0.09 Uiso 1 1 calc R U . . .
C15 C 0.4572(3) 0.2012(7) 0.5871(2) 0.0163(11) Uani 1 1 d . . . . .
C16 C 0.3734(3) 0.2318(7) 0.5464(2) 0.0181(11) Uani 1 1 d . . . . .
C17 C 0.3013(3) 0.2374(7) 0.5680(2) 0.0177(11) Uani 1 1 d . . . . .
H17 H 0.2456 0.2598 0.5425 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3091(3) 0.2101(7) 0.6275(2) 0.0184(12) Uani 1 1 d . . . . .
C19 C 0.3931(3) 0.1785(8) 0.6654(2) 0.0216(12) Uani 1 1 d . . . . .
H19 H 0.4 0.1621 0.7046 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4659(3) 0.1713(7) 0.6453(2) 0.0164(11) Uani 1 1 d . . . . .
H20 H 0.5213 0.1463 0.6709 0.02 Uiso 1 1 calc R U . . .
C21 C 0.2265(4) 0.2245(8) 0.6479(2) 0.0284(14) Uani 1 1 d . . . . .
C22 C 0.1601(4) 0.0687(10) 0.6167(3) 0.0437(18) Uani 1 1 d . . . . .
H22A H 0.1878 -0.0571 0.623 0.066 Uiso 1 1 calc R U . . .
H22B H 0.141 0.0963 0.576 0.066 Uiso 1 1 calc R U . . .
H22C H 0.1102 0.0695 0.6314 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2474(4) 0.1909(9) 0.7127(2) 0.0322(15) Uani 1 1 d . . . . .
H23A H 0.2913 0.2827 0.7329 0.048 Uiso 1 1 calc R U . . .
H23B H 0.2692 0.0609 0.7219 0.048 Uiso 1 1 calc R U . . .
H23C H 0.1947 0.2082 0.7241 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1857(4) 0.4264(9) 0.6330(3) 0.0341(16) Uani 1 1 d . . . . .
H24A H 0.1349 0.438 0.6468 0.051 Uiso 1 1 calc R U . . .
H24B H 0.1683 0.4441 0.5919 0.051 Uiso 1 1 calc R U . . .
H24C H 0.2282 0.524 0.651 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1868(3) 0.3045(8) 0.4280(2) 0.0213(12) Uani 1 1 d . . . . .
C26 C 0.1571(4) 0.1237(8) 0.4405(2) 0.0261(14) Uani 1 1 d . . . . .
H26 H 0.1912 0.0131 0.4409 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0765(4) 0.1078(9) 0.4524(2) 0.0311(15) Uani 1 1 d . . . . .
H27 H 0.0575 -0.0135 0.4611 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0239(4) 0.2712(8) 0.4514(3) 0.0282(14) Uani 1 1 d . . . . .
H28 H -0.0304 0.2602 0.4585 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0546(4) 0.4497(9) 0.4396(3) 0.0298(15) Uani 1 1 d . . . . .
H29 H 0.0206 0.5602 0.4393 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1343(4) 0.4687(8) 0.4281(2) 0.0253(13) Uani 1 1 d . . . . .
H30 H 0.1534 0.591 0.4203 0.03 Uiso 1 1 calc R U . . .
N1 N 0.5137(3) 0.2386(5) 0.50803(18) 0.0142(9) Uani 1 1 d . . . . .
N2 N 0.6866(3) 0.2163(6) 0.56923(19) 0.0185(10) Uani 1 1 d . . . . .
N3 N 0.2624(3) 0.3150(7) 0.41193(19) 0.0164(10) Uani 1 1 d . . . . .
Au1 Au 0.38632(2) 0.27138(3) 0.46371(2) 0.01451(7) Uani 1 1 d . . . . .
H1 H 0.273(3) 0.408(7) 0.399(2) 0.000(14) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.348(6) . ?
C1 C2 1.399(7) . ?
C1 C5 1.453(7) . ?
C2 N2 1.329(7) . ?
C2 H2 0.93 . ?
C3 N2 1.333(7) . ?
C3 C4 1.387(7) . ?
C3 H3 0.93 . ?
C4 N1 1.349(6) . ?
C4 C15 1.466(7) . ?
C5 C10 1.382(7) . ?
C5 C6 1.427(6) . ?
C6 C7 1.391(7) . ?
C6 Au1 2.072(5) . ?
C7 C8 1.396(7) . ?
C7 H7 0.93 . ?
C8 C9 1.400(7) . ?
C8 C11 1.515(7) . ?
C9 C10 1.373(7) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C14 1.515(8) . ?
C11 C13 1.525(9) . ?
C11 C12 1.510(9) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C20 1.392(7) . ?
C15 C16 1.418(7) . ?
C16 C17 1.389(7) . ?
C16 Au1 2.091(5) . ?
C17 C18 1.423(7) . ?
C17 H17 0.93 . ?
C18 C19 1.396(7) . ?
C18 C21 1.530(7) . ?
C19 C20 1.379(7) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C23 1.523(8) . ?
C21 C24 1.528(8) . ?
C21 C22 1.535(8) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 N3 1.366(7) . ?
C25 C26 1.392(8) . ?
C25 C30 1.401(7) . ?
C26 C27 1.394(8) . ?
C26 H26 0.93 . ?
C27 C28 1.393(8) . ?
C27 H27 0.93 . ?
C28 C29 1.379(8) . ?
C28 H28 0.93 . ?
C29 C30 1.376(7) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
N1 Au1 2.003(4) . ?
N3 Au1 2.019(4) . ?
N3 H1 0.74(4) . ?
Au1 H1 2.21(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 115.8(5) . . ?
N1 C1 C5 114.1(4) . . ?
C2 C1 C5 130.1(5) . . ?
N2 C2 C1 123.0(5) . . ?
N2 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N2 C3 C4 122.8(5) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N1 C4 C3 116.5(5) . . ?
N1 C4 C15 113.4(4) . . ?
C3 C4 C15 130.1(5) . . ?
C10 C5 C6 120.4(5) . . ?
C10 C5 C1 123.6(4) . . ?
C6 C5 C1 116.0(5) . . ?
C7 C6 C5 117.4(5) . . ?
C7 C6 Au1 131.0(4) . . ?
C5 C6 Au1 111.5(4) . . ?
C6 C7 C8 122.5(5) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 C11 120.6(5) . . ?
C9 C8 C11 121.5(5) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C5 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C14 C11 C13 107.9(6) . . ?
C14 C11 C12 107.2(6) . . ?
C13 C11 C12 108.3(5) . . ?
C14 C11 C8 114.1(5) . . ?
C13 C11 C8 109.2(5) . . ?
C12 C11 C8 110.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.4(5) . . ?
C20 C15 C4 121.4(5) . . ?
C16 C15 C4 117.3(5) . . ?
C17 C16 C15 116.7(5) . . ?
C17 C16 Au1 132.8(4) . . ?
C15 C16 Au1 110.5(4) . . ?
C16 C17 C18 122.7(5) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 118.0(5) . . ?
C19 C18 C21 122.6(5) . . ?
C17 C18 C21 119.3(5) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C23 C21 C24 109.2(5) . . ?
C23 C21 C18 112.0(5) . . ?
C24 C21 C18 109.0(5) . . ?
C23 C21 C22 108.3(5) . . ?
C24 C21 C22 109.5(5) . . ?
C18 C21 C22 108.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 119.3(5) . . ?
N3 C25 C30 121.9(5) . . ?
C26 C25 C30 118.6(5) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.9(6) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 121.8(5) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 120.3(5) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C1 N1 C4 123.8(4) . . ?
C1 N1 Au1 117.9(3) . . ?
C4 N1 Au1 118.2(3) . . ?
C2 N2 C3 118.1(4) . . ?
C25 N3 Au1 126.2(4) . . ?
C25 N3 H1 118(4) . . ?
Au1 N3 H1 95(4) . . ?
N1 Au1 N3 173.84(18) . . ?
N1 Au1 C6 80.42(18) . . ?
N3 Au1 C6 93.56(19) . . ?
N1 Au1 C16 80.66(19) . . ?
N3 Au1 C16 105.3(2) . . ?
C6 Au1 C16 161.0(2) . . ?
N1 Au1 H1 155.4(12) . . ?
N3 Au1 H1 19.5(11) . . ?
C6 Au1 H1 81.5(13) . . ?
C16 Au1 H1 116.2(13) . . ?

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
N1 C1 C2 N2 0.6(7) . . . . ?
C5 C1 C2 N2 -179.4(5) . . . . ?
N2 C3 C4 N1 2.3(7) . . . . ?
N2 C3 C4 C15 -175.3(5) . . . . ?
N1 C1 C5 C10 -176.4(4) . . . . ?
C2 C1 C5 C10 3.6(8) . . . . ?
N1 C1 C5 C6 2.9(6) . . . . ?
C2 C1 C5 C6 -177.1(5) . . . . ?
C10 C5 C6 C7 2.5(7) . . . . ?
C1 C5 C6 C7 -176.8(4) . . . . ?
C10 C5 C6 Au1 178.7(4) . . . . ?
C1 C5 C6 Au1 -0.6(5) . . . . ?
C5 C6 C7 C8 -2.0(8) . . . . ?
Au1 C6 C7 C8 -177.4(4) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
C6 C7 C8 C11 179.5(5) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C11 C8 C9 C10 -178.4(5) . . . . ?
C8 C9 C10 C5 -0.3(8) . . . . ?
C6 C5 C10 C9 -1.4(7) . . . . ?
C1 C5 C10 C9 177.9(5) . . . . ?
C7 C8 C11 C14 -176.8(6) . . . . ?
C9 C8 C11 C14 2.3(8) . . . . ?
C7 C8 C11 C13 62.3(7) . . . . ?
C9 C8 C11 C13 -118.6(6) . . . . ?
C7 C8 C11 C12 -56.4(7) . . . . ?
C9 C8 C11 C12 122.8(6) . . . . ?
N1 C4 C15 C20 -179.8(4) . . . . ?
C3 C4 C15 C20 -2.2(8) . . . . ?
N1 C4 C15 C16 -1.5(6) . . . . ?
C3 C4 C15 C16 176.1(5) . . . . ?
C20 C15 C16 C17 2.2(7) . . . . ?
C4 C15 C16 C17 -176.1(4) . . . . ?
C20 C15 C16 Au1 179.9(4) . . . . ?
C4 C15 C16 Au1 1.6(5) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
Au1 C16 C17 C18 -178.4(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C16 C17 C18 C21 178.2(5) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C21 C18 C19 C20 -178.4(5) . . . . ?
C18 C19 C20 C15 1.9(8) . . . . ?
C16 C15 C20 C19 -2.6(8) . . . . ?
C4 C15 C20 C19 175.6(5) . . . . ?
C19 C18 C21 C23 -2.7(7) . . . . ?
C17 C18 C21 C23 179.9(5) . . . . ?
C19 C18 C21 C24 118.3(6) . . . . ?
C17 C18 C21 C24 -59.1(6) . . . . ?
C19 C18 C21 C22 -122.3(6) . . . . ?
C17 C18 C21 C22 60.2(6) . . . . ?
N3 C25 C26 C27 -174.8(5) . . . . ?
C30 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C28 0.7(9) . . . . ?
C26 C27 C28 C29 -1.4(9) . . . . ?
C27 C28 C29 C30 0.9(9) . . . . ?
C28 C29 C30 C25 0.2(9) . . . . ?
N3 C25 C30 C29 174.3(5) . . . . ?
C26 C25 C30 C29 -0.9(8) . . . . ?
C2 C1 N1 C4 0.2(7) . . . . ?
C5 C1 N1 C4 -179.8(4) . . . . ?
C2 C1 N1 Au1 176.0(3) . . . . ?
C5 C1 N1 Au1 -4.0(5) . . . . ?
C3 C4 N1 C1 -1.6(7) . . . . ?
C15 C4 N1 C1 176.4(4) . . . . ?
C3 C4 N1 Au1 -177.4(3) . . . . ?
C15 C4 N1 Au1 0.6(5) . . . . ?
C1 C2 N2 C3 0.1(7) . . . . ?
C4 C3 N2 C2 -1.6(7) . . . . ?
C26 C25 N3 Au1 -71.2(6) . . . . ?
C30 C25 N3 Au1 113.7(5) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        Complex11a
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_properties_physical    ', Light-sensitive'
####################################################################### 
# 
# 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_shelx6
_database_code_depnum_ccdc_archive 'CCDC 1561648'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_date             2017-03-07T15:33:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C37 H44 Au F6 N4 O2 Sb'
_chemical_formula_weight         1009.48

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

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

_cell_length_a                   18.8919(3)
_cell_length_b                   10.15450(10)
_cell_length_c                   20.9719(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.013(2)
_cell_angle_gamma                90
_cell_volume                     3703.02(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19617
_cell_measurement_theta_min      2.174
_cell_measurement_theta_max      29.535

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             1976

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

_exptl_absorpt_coefficient_mu    4.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.85027
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.797

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0337706
_diffrn_orient_matrix_ub_12      0.0122528
_diffrn_orient_matrix_ub_13      0.0299048
_diffrn_orient_matrix_ub_21      0.019557
_diffrn_orient_matrix_ub_22      -0.0499115
_diffrn_orient_matrix_ub_23      -0.0103527
_diffrn_orient_matrix_ub_31      0.0118807
_diffrn_orient_matrix_ub_32      0.0473001
_diffrn_orient_matrix_ub_33      -0.0186696
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_number            27328
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             8448
_reflns_number_gt                7550
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+4.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8448
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.052
_refine_ls_wR_factor_gt          0.05
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.111

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.55610(16) 0.1560(3) 0.51927(15) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.62760(16) 0.1009(3) 0.53052(15) 0.0202(6) Uani 1 1 d . . . . .
H2 H 0.6518 0.1229 0.4999 0.024 Uiso 1 1 calc R U . . .
C3 C 0.62980(16) -0.0102(3) 0.62685(15) 0.0203(6) Uani 1 1 d . . . . .
H3 H 0.6554 -0.0677 0.6646 0.024 Uiso 1 1 calc R U . . .
C4 C 0.55852(16) 0.0420(3) 0.61901(14) 0.0169(6) Uani 1 1 d . . . . .
C5 C 0.50773(16) 0.2432(3) 0.46393(15) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.43642(16) 0.2820(3) 0.46496(15) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.39080(17) 0.3678(3) 0.41435(15) 0.0198(6) Uani 1 1 d . . . . .
H7 H 0.3438 0.3977 0.4157 0.024 Uiso 1 1 calc R U . . .
C8 C 0.41236(16) 0.4120(3) 0.36064(15) 0.0192(6) Uani 1 1 d . . . . .
C9 C 0.48198(16) 0.3665(3) 0.36019(15) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.4968 0.393 0.3237 0.024 Uiso 1 1 calc R U . . .
C10 C 0.52975(17) 0.2843(3) 0.41108(15) 0.0199(6) Uani 1 1 d . . . . .
H10 H 0.5773 0.256 0.4101 0.024 Uiso 1 1 calc R U . . .
C11 C 0.36463(17) 0.5075(3) 0.30403(15) 0.0214(6) Uani 1 1 d . . . . .
C12 C 0.2944(2) 0.5602(4) 0.31435(18) 0.0371(9) Uani 1 1 d . . . . .
H12A H 0.259 0.4875 0.3111 0.056 Uiso 1 1 calc R U . . .
H12B H 0.2684 0.6257 0.2785 0.056 Uiso 1 1 calc R U . . .
H12C H 0.3106 0.6014 0.3601 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3376(2) 0.4382(4) 0.23355(16) 0.0323(8) Uani 1 1 d . . . . .
H13A H 0.3821 0.4016 0.2267 0.048 Uiso 1 1 calc R U . . .
H13B H 0.3113 0.5018 0.1967 0.048 Uiso 1 1 calc R U . . .
H13C H 0.302 0.367 0.2322 0.048 Uiso 1 1 calc R U . . .
C14 C 0.41536(19) 0.6254(3) 0.30385(17) 0.0293(7) Uani 1 1 d . . . . .
H14A H 0.4387 0.6624 0.3507 0.044 Uiso 1 1 calc R U . . .
H14B H 0.3838 0.6928 0.2719 0.044 Uiso 1 1 calc R U . . .
H14C H 0.4559 0.5964 0.2889 0.044 Uiso 1 1 calc R U . . .
C15 C 0.51239(16) 0.0182(3) 0.66010(14) 0.0168(6) Uani 1 1 d . . . . .
C16 C 0.43797(16) 0.0755(3) 0.63578(14) 0.0162(6) Uani 1 1 d . . . . .
C17 C 0.39198(16) 0.0509(3) 0.67200(14) 0.0179(6) Uani 1 1 d . . . . .
H17 H 0.3419 0.0883 0.6559 0.021 Uiso 1 1 calc R U . . .
C18 C 0.41695(16) -0.0279(3) 0.73196(14) 0.0175(6) Uani 1 1 d . . . . .
C19 C 0.49068(17) -0.0810(3) 0.75489(15) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.5088 -0.1336 0.7956 0.025 Uiso 1 1 calc R U . . .
C20 C 0.53804(17) -0.0589(3) 0.71974(14) 0.0190(6) Uani 1 1 d . . . . .
H20 H 0.5881 -0.0962 0.7363 0.023 Uiso 1 1 calc R U . . .
C21 C 0.36204(17) -0.0577(3) 0.76798(15) 0.0206(6) Uani 1 1 d . . . . .
C22 C 0.30065(19) -0.1536(3) 0.72147(17) 0.0269(7) Uani 1 1 d . . . . .
H22A H 0.2733 -0.1132 0.676 0.04 Uiso 1 1 calc R U . . .
H22B H 0.2641 -0.1735 0.7428 0.04 Uiso 1 1 calc R U . . .
H22C H 0.3254 -0.2351 0.716 0.04 Uiso 1 1 calc R U . . .
C23 C 0.32332(18) 0.0684(3) 0.77795(16) 0.0236(7) Uani 1 1 d . . . . .
H23A H 0.3627 0.1312 0.8056 0.035 Uiso 1 1 calc R U . . .
H23B H 0.2894 0.0475 0.802 0.035 Uiso 1 1 calc R U . . .
H23C H 0.293 0.1071 0.7326 0.035 Uiso 1 1 calc R U . . .
C24 C 0.40328(19) -0.1207(3) 0.83951(16) 0.0278(7) Uani 1 1 d . . . . .
H24A H 0.424 -0.2066 0.8342 0.042 Uiso 1 1 calc R U . . .
H24B H 0.3668 -0.1323 0.8618 0.042 Uiso 1 1 calc R U . . .
H24C H 0.4455 -0.0634 0.8682 0.042 Uiso 1 1 calc R U . . .
C25 C 0.30944(16) 0.2472(3) 0.52391(14) 0.0157(6) Uani 1 1 d . . . . .
C26 C 0.17110(16) 0.2084(3) 0.46641(15) 0.0176(6) Uani 1 1 d . . . . .
C27 C 0.13509(17) 0.1660(3) 0.51005(15) 0.0197(6) Uani 1 1 d . . . . .
C28 C 0.05894(17) 0.2019(3) 0.49253(16) 0.0240(7) Uani 1 1 d . . . . .
H28 H 0.0334 0.1751 0.5214 0.029 Uiso 1 1 calc R U . . .
C29 C 0.01968(18) 0.2756(3) 0.43438(17) 0.0272(7) Uani 1 1 d . . . . .
H29 H -0.0325 0.2986 0.4233 0.033 Uiso 1 1 calc R U . . .
C30 C 0.05623(17) 0.3164(3) 0.39170(16) 0.0240(7) Uani 1 1 d . . . . .
H30 H 0.0287 0.3669 0.3514 0.029 Uiso 1 1 calc R U . . .
C31 C 0.13260(17) 0.2839(3) 0.40749(15) 0.0193(6) Uani 1 1 d . . . . .
C32 C 0.17779(18) 0.0890(3) 0.57483(16) 0.0268(7) Uani 1 1 d . . . . .
H32A H 0.2083 0.1493 0.6118 0.04 Uiso 1 1 calc R U . . .
H32B H 0.2119 0.0254 0.566 0.04 Uiso 1 1 calc R U . . .
H32C H 0.141 0.042 0.5889 0.04 Uiso 1 1 calc R U . . .
C33 C 0.17350(17) 0.3355(3) 0.36386(15) 0.0227(7) Uani 1 1 d . . . . .
H33A H 0.1356 0.3671 0.3195 0.034 Uiso 1 1 calc R U . . .
H33B H 0.2041 0.2648 0.3555 0.034 Uiso 1 1 calc R U . . .
H33C H 0.2074 0.4082 0.3881 0.034 Uiso 1 1 calc R U . . .
C34 C 0.35140(16) 0.4418(3) 0.59861(14) 0.0196(6) Uani 1 1 d . . . . .
H34A H 0.3393 0.5356 0.5863 0.023 Uiso 1 1 calc R U . . .
H34B H 0.4029 0.4233 0.5986 0.023 Uiso 1 1 calc R U . . .
C35 C 0.35273(16) 0.4169(3) 0.67003(15) 0.0196(6) Uani 1 1 d . . . . .
C36 C 0.41649(19) 0.4719(4) 0.78918(15) 0.0302(8) Uani 1 1 d . . . . .
H36A H 0.4115 0.3785 0.8004 0.036 Uiso 1 1 calc R U . . .
H36B H 0.3754 0.5233 0.7959 0.036 Uiso 1 1 calc R U . . .
C37 C 0.49415(19) 0.5241(3) 0.83510(16) 0.0294(7) Uani 1 1 d . . . . .
H37A H 0.5343 0.4688 0.8304 0.044 Uiso 1 1 calc R U . . .
H37B H 0.4991 0.523 0.8834 0.044 Uiso 1 1 calc R U . . .
H37C H 0.4997 0.6147 0.8215 0.044 Uiso 1 1 calc R U . . .
N1 N 0.52502(13) 0.1233(2) 0.56519(12) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.66326(14) 0.0183(3) 0.58279(13) 0.0222(6) Uani 1 1 d . . . . .
N3 N 0.25095(14) 0.1750(3) 0.48364(13) 0.0180(5) Uani 1 1 d . . . . .
N4 N 0.29488(15) 0.3599(3) 0.54759(13) 0.0186(5) Uani 1 1 d . . . . .
O1 O 0.40993(12) 0.4838(2) 0.71761(10) 0.0234(5) Uani 1 1 d . . . . .
O2 O 0.30830(13) 0.3469(2) 0.68182(11) 0.0276(5) Uani 1 1 d . . . . .
F1 F 0.17803(12) 0.5549(2) 0.52259(13) 0.0483(6) Uani 1 1 d . . . . .
F2 F 0.10411(18) 0.6765(3) 0.40268(16) 0.1032(13) Uani 1 1 d . . . . .
F3 F 0.25458(16) 0.6420(2) 0.45020(13) 0.0596(7) Uani 1 1 d . . . . .
F4 F 0.27190(13) 0.7605(2) 0.56259(10) 0.0479(6) Uani 1 1 d . . . . .
F5 F 0.19637(12) 0.8823(2) 0.44681(11) 0.0440(5) Uani 1 1 d . . . . .
F6 F 0.12103(15) 0.7934(2) 0.52036(19) 0.0769(10) Uani 1 1 d . . . . .
Sb1 Sb 0.18559(2) 0.71847(2) 0.48298(2) 0.02496(6) Uani 1 1 d . . . . .
Au1 Au 0.41824(2) 0.18876(2) 0.54657(2) 0.01496(4) Uani 1 1 d . . . . .
H03 H 0.2594(19) 0.110(3) 0.4648(17) 0.023(9) Uiso 1 1 d . . . . .
H04 H 0.2541(17) 0.382(3) 0.5377(15) 0.007(8) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(3) . ?
C1 C2 1.394(4) . ?
C1 C5 1.462(4) . ?
C2 N2 1.335(4) . ?
C2 H2 0.95 . ?
C3 N2 1.339(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.95 . ?
C4 N1 1.341(4) . ?
C4 C15 1.465(4) . ?
C5 C10 1.392(4) . ?
C5 C6 1.412(4) . ?
C6 C7 1.383(4) . ?
C6 Au1 2.098(3) . ?
C7 C8 1.412(4) . ?
C7 H7 0.95 . ?
C8 C9 1.398(4) . ?
C8 C11 1.525(4) . ?
C9 C10 1.377(4) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.523(4) . ?
C11 C13 1.533(4) . ?
C11 C14 1.535(4) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.392(4) . ?
C15 C16 1.419(4) . ?
C16 C17 1.382(4) . ?
C16 Au1 2.102(3) . ?
C17 C18 1.407(4) . ?
C17 H17 0.95 . ?
C18 C19 1.392(4) . ?
C18 C21 1.533(4) . ?
C19 C20 1.382(4) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C23 1.529(4) . ?
C21 C24 1.534(4) . ?
C21 C22 1.536(4) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N4 1.319(4) . ?
C25 N3 1.320(4) . ?
C25 Au1 2.010(3) . ?
C26 C31 1.394(4) . ?
C26 C27 1.404(4) . ?
C26 N3 1.447(4) . ?
C27 C28 1.387(4) . ?
C27 C32 1.500(4) . ?
C28 C29 1.375(4) . ?
C28 H28 0.95 . ?
C29 C30 1.390(4) . ?
C29 H29 0.95 . ?
C30 C31 1.388(4) . ?
C30 H30 0.95 . ?
C31 C33 1.504(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 N4 1.443(4) . ?
C34 C35 1.510(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 O2 1.197(3) . ?
C35 O1 1.334(4) . ?
C36 O1 1.462(3) . ?
C36 C37 1.502(4) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
N1 Au1 2.012(2) . ?
N3 H03 0.81(3) . ?
N4 H04 0.75(3) . ?
F1 Sb1 1.888(2) . ?
F2 Sb1 1.833(2) . ?
F3 Sb1 1.864(2) . ?
F4 Sb1 1.871(2) . ?
F5 Sb1 1.872(2) . ?
F6 Sb1 1.852(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 116.3(3) . . ?
N1 C1 C5 113.8(2) . . ?
C2 C1 C5 129.9(3) . . ?
N2 C2 C1 122.4(3) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 122.0(3) . . ?
N2 C3 H3 119 . . ?
C4 C3 H3 119 . . ?
N1 C4 C3 116.7(3) . . ?
N1 C4 C15 113.8(2) . . ?
C3 C4 C15 129.5(3) . . ?
C10 C5 C6 120.8(3) . . ?
C10 C5 C1 121.7(3) . . ?
C6 C5 C1 117.5(2) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 Au1 131.2(2) . . ?
C5 C6 Au1 110.4(2) . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C11 118.5(3) . . ?
C7 C8 C11 123.8(3) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
C12 C11 C8 113.3(2) . . ?
C12 C11 C13 108.5(3) . . ?
C8 C11 C13 109.4(3) . . ?
C12 C11 C14 107.8(3) . . ?
C8 C11 C14 108.6(2) . . ?
C13 C11 C14 109.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.1(3) . . ?
C20 C15 C4 122.9(3) . . ?
C16 C15 C4 117.0(2) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 Au1 131.1(2) . . ?
C15 C16 Au1 110.50(19) . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 119 . . ?
C18 C17 H17 119 . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 C21 122.1(3) . . ?
C17 C18 C21 119.8(3) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H20 120 . . ?
C15 C20 H20 120 . . ?
C23 C21 C18 110.7(2) . . ?
C23 C21 C24 107.6(2) . . ?
C18 C21 C24 112.4(2) . . ?
C23 C21 C22 109.6(3) . . ?
C18 C21 C22 107.5(2) . . ?
C24 C21 C22 109.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 N3 118.5(3) . . ?
N4 C25 Au1 120.8(2) . . ?
N3 C25 Au1 120.7(2) . . ?
C31 C26 C27 121.9(3) . . ?
C31 C26 N3 118.8(3) . . ?
C27 C26 N3 119.2(3) . . ?
C28 C27 C26 117.6(3) . . ?
C28 C27 C32 120.8(3) . . ?
C26 C27 C32 121.6(3) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 118.4(3) . . ?
C30 C31 C33 120.4(3) . . ?
C26 C31 C33 121.1(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 111.1(2) . . ?
N4 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
N4 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108 . . ?
O2 C35 O1 125.1(3) . . ?
O2 C35 C34 124.3(3) . . ?
O1 C35 C34 110.6(2) . . ?
O1 C36 C37 107.4(3) . . ?
O1 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 N1 C1 123.9(2) . . ?
C4 N1 Au1 118.32(18) . . ?
C1 N1 Au1 117.56(19) . . ?
C2 N2 C3 118.7(2) . . ?
C25 N3 C26 124.0(3) . . ?
C25 N3 H03 119(2) . . ?
C26 N3 H03 117(2) . . ?
C25 N4 C34 125.2(3) . . ?
C25 N4 H04 120(2) . . ?
C34 N4 H04 114(2) . . ?
C35 O1 C36 116.4(2) . . ?
F2 Sb1 F6 91.66(17) . . ?
F2 Sb1 F3 91.22(16) . . ?
F6 Sb1 F3 176.91(14) . . ?
F2 Sb1 F4 177.21(15) . . ?
F6 Sb1 F4 90.97(13) . . ?
F3 Sb1 F4 86.17(11) . . ?
F2 Sb1 F5 91.14(12) . . ?
F6 Sb1 F5 90.02(10) . . ?
F3 Sb1 F5 91.05(10) . . ?
F4 Sb1 F5 87.93(10) . . ?
F2 Sb1 F1 91.06(12) . . ?
F6 Sb1 F1 89.98(10) . . ?
F3 Sb1 F1 88.84(10) . . ?
F4 Sb1 F1 89.87(10) . . ?
F5 Sb1 F1 177.80(10) . . ?
C25 Au1 N1 176.98(11) . . ?
C25 Au1 C6 98.76(11) . . ?
N1 Au1 C6 80.56(10) . . ?
C25 Au1 C16 100.44(11) . . ?
N1 Au1 C16 80.26(10) . . ?
C6 Au1 C16 160.80(11) . . ?

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
N1 C1 C2 N2 1.2(4) . . . . ?
C5 C1 C2 N2 -177.4(3) . . . . ?
N2 C3 C4 N1 -0.4(4) . . . . ?
N2 C3 C4 C15 177.5(3) . . . . ?
N1 C1 C5 C10 -178.4(3) . . . . ?
C2 C1 C5 C10 0.3(5) . . . . ?
N1 C1 C5 C6 0.1(4) . . . . ?
C2 C1 C5 C6 178.8(3) . . . . ?
C10 C5 C6 C7 -3.6(4) . . . . ?
C1 C5 C6 C7 178.0(3) . . . . ?
C10 C5 C6 Au1 175.0(2) . . . . ?
C1 C5 C6 Au1 -3.5(3) . . . . ?
C5 C6 C7 C8 2.9(4) . . . . ?
Au1 C6 C7 C8 -175.3(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 C7 C8 C11 -179.4(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C11 C8 C9 C10 177.4(3) . . . . ?
C8 C9 C10 C5 1.2(5) . . . . ?
C6 C5 C10 C9 1.6(4) . . . . ?
C1 C5 C10 C9 180.0(3) . . . . ?
C9 C8 C11 C12 -174.2(3) . . . . ?
C7 C8 C11 C12 4.9(4) . . . . ?
C9 C8 C11 C13 64.5(4) . . . . ?
C7 C8 C11 C13 -116.3(3) . . . . ?
C9 C8 C11 C14 -54.5(4) . . . . ?
C7 C8 C11 C14 124.7(3) . . . . ?
N1 C4 C15 C20 -177.3(3) . . . . ?
C3 C4 C15 C20 4.7(5) . . . . ?
N1 C4 C15 C16 4.0(4) . . . . ?
C3 C4 C15 C16 -173.9(3) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
C4 C15 C16 C17 177.7(3) . . . . ?
C20 C15 C16 Au1 178.7(2) . . . . ?
C4 C15 C16 Au1 -2.6(3) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
Au1 C16 C17 C18 -179.2(2) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C16 C17 C18 C21 -176.9(3) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C21 C18 C19 C20 176.5(3) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
C16 C15 C20 C19 0.8(4) . . . . ?
C4 C15 C20 C19 -177.8(3) . . . . ?
C19 C18 C21 C23 134.6(3) . . . . ?
C17 C18 C21 C23 -48.1(4) . . . . ?
C19 C18 C21 C24 14.2(4) . . . . ?
C17 C18 C21 C24 -168.6(3) . . . . ?
C19 C18 C21 C22 -105.8(3) . . . . ?
C17 C18 C21 C22 71.5(3) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
N3 C26 C27 C28 178.8(3) . . . . ?
C31 C26 C27 C32 -177.6(3) . . . . ?
N3 C26 C27 C32 1.2(4) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C32 C27 C28 C29 178.2(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C26 0.8(5) . . . . ?
C29 C30 C31 C33 -176.0(3) . . . . ?
C27 C26 C31 C30 -0.7(4) . . . . ?
N3 C26 C31 C30 -179.5(3) . . . . ?
C27 C26 C31 C33 176.2(3) . . . . ?
N3 C26 C31 C33 -2.6(4) . . . . ?
N4 C34 C35 O2 -6.0(4) . . . . ?
N4 C34 C35 O1 174.1(2) . . . . ?
C3 C4 N1 C1 0.2(4) . . . . ?
C15 C4 N1 C1 -178.1(3) . . . . ?
C3 C4 N1 Au1 174.8(2) . . . . ?
C15 C4 N1 Au1 -3.5(3) . . . . ?
C2 C1 N1 C4 -0.5(4) . . . . ?
C5 C1 N1 C4 178.3(3) . . . . ?
C2 C1 N1 Au1 -175.2(2) . . . . ?
C5 C1 N1 Au1 3.7(3) . . . . ?
C1 C2 N2 C3 -1.5(4) . . . . ?
C4 C3 N2 C2 1.1(4) . . . . ?
N4 C25 N3 C26 -3.3(4) . . . . ?
Au1 C25 N3 C26 178.3(2) . . . . ?
C31 C26 N3 C25 90.6(4) . . . . ?
C27 C26 N3 C25 -88.2(4) . . . . ?
N3 C25 N4 C34 171.9(3) . . . . ?
Au1 C25 N4 C34 -9.7(4) . . . . ?
C35 C34 N4 C25 -97.2(3) . . . . ?
O2 C35 O1 C36 -1.7(4) . . . . ?
C34 C35 O1 C36 178.2(3) . . . . ?
C37 C36 O1 C35 165.8(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        Complex6
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Hexane'
_chemical_properties_physical    ', Light-sensitive'
####################################################################### 
# 
# 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_shelx12
_database_code_depnum_ccdc_archive 'CCDC 1561650'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_date             2017-03-07T13:16:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C46 H49 Au N4'
_chemical_formula_weight         854.86

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8256(6)
_cell_length_b                   13.0362(8)
_cell_length_c                   13.2007(7)
_cell_angle_alpha                108.342(5)
_cell_angle_beta                 94.401(4)
_cell_angle_gamma                106.927(5)
_cell_volume                     1969.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8014
_cell_measurement_theta_min      3.251
_cell_measurement_theta_max      29.069

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             864

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

_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.704

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.005
_diffrn_orient_matrix_ub_11      0.0102452
_diffrn_orient_matrix_ub_12      0.0201829
_diffrn_orient_matrix_ub_13      -0.0435178
_diffrn_orient_matrix_ub_21      -0.0228275
_diffrn_orient_matrix_ub_22      -0.0570323
_diffrn_orient_matrix_ub_23      -0.0375682
_diffrn_orient_matrix_ub_31      -0.0532228
_diffrn_orient_matrix_ub_32      0.0060157
_diffrn_orient_matrix_ub_33      -0.0040581
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_number            15355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.149
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_reflns_Friedel_coverage         0
_reflns_number_total             8853
_reflns_number_gt                7331
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8853
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.05
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.126

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5303(3) 0.1207(3) 0.4269(3) 0.0206(9) Uani 1 1 d . . . . .
C2 C 0.5989(3) 0.0801(3) 0.3576(3) 0.0243(9) Uani 1 1 d . . . . .
H2 H 0.5765 0.0579 0.2814 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7260(3) 0.1018(3) 0.5028(3) 0.0247(10) Uani 1 1 d . . . . .
H3 H 0.7939 0.0954 0.5295 0.03 Uiso 1 1 calc R U . . .
C4 C 0.6617(3) 0.1425(3) 0.5776(3) 0.0201(9) Uani 1 1 d . . . . .
C5 C 0.4218(3) 0.1332(3) 0.4010(3) 0.0196(9) Uani 1 1 d . . . . .
C6 C 0.3724(3) 0.1744(3) 0.4921(3) 0.0206(9) Uani 1 1 d . . . . .
C7 C 0.2679(3) 0.1830(3) 0.4703(3) 0.0206(9) Uani 1 1 d . . . . .
H7 H 0.2338 0.2105 0.5298 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2105(3) 0.1535(3) 0.3653(3) 0.0183(8) Uani 1 1 d . . . . .
C9 C 0.2612(3) 0.1137(3) 0.2788(3) 0.0230(9) Uani 1 1 d . . . . .
H9 H 0.2238 0.0924 0.2066 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3673(3) 0.1046(3) 0.2968(3) 0.0251(9) Uani 1 1 d . . . . .
H10 H 0.4014 0.0787 0.2368 0.03 Uiso 1 1 calc R U . . .
C11 C 0.0944(3) 0.1642(3) 0.3503(3) 0.0239(9) Uani 1 1 d . . . . .
C12 C 0.0988(3) 0.2852(3) 0.4198(3) 0.0351(11) Uani 1 1 d . . . . .
H12A H 0.0249 0.2918 0.4097 0.053 Uiso 1 1 calc R U . . .
H12B H 0.151 0.3419 0.3976 0.053 Uiso 1 1 calc R U . . .
H12C H 0.1234 0.2989 0.4965 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0148(3) 0.0752(3) 0.3869(4) 0.0365(11) Uani 1 1 d . . . . .
H13A H -0.0588 0.0833 0.3811 0.055 Uiso 1 1 calc R U . . .
H13B H 0.0428 0.0875 0.4624 0.055 Uiso 1 1 calc R U . . .
H13C H 0.0096 -0.0021 0.3404 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0506(3) 0.1443(4) 0.2322(3) 0.0422(12) Uani 1 1 d . . . . .
H14A H 0.0467 0.0674 0.1859 0.063 Uiso 1 1 calc R U . . .
H14B H 0.1007 0.2016 0.209 0.063 Uiso 1 1 calc R U . . .
H14C H -0.0235 0.1511 0.2261 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6793(3) 0.1748(3) 0.6967(3) 0.0189(9) Uani 1 1 d . . . . .
C16 C 0.5948(3) 0.2093(3) 0.7500(3) 0.0208(9) Uani 1 1 d . . . . .
C17 C 0.6089(3) 0.2386(3) 0.8609(3) 0.0193(9) Uani 1 1 d . . . . .
H17 H 0.5543 0.2634 0.8966 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6996(3) 0.2340(3) 0.9248(3) 0.0219(9) Uani 1 1 d . . . . .
C19 C 0.7792(3) 0.1984(3) 0.8695(3) 0.0239(9) Uani 1 1 d . . . . .
H19 H 0.8416 0.1939 0.9094 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7690(3) 0.1696(3) 0.7578(3) 0.0247(10) Uani 1 1 d . . . . .
H20 H 0.8244 0.1459 0.7227 0.03 Uiso 1 1 calc R U . . .
C21 C 0.7110(3) 0.2710(3) 1.0488(3) 0.0274(10) Uani 1 1 d . . . . .
C22 C 0.6078(3) 0.2001(4) 1.0785(4) 0.0438(12) Uani 1 1 d . . . . .
H22A H 0.599 0.1185 1.0472 0.066 Uiso 1 1 calc R U . . .
H22B H 0.5421 0.2133 1.0497 0.066 Uiso 1 1 calc R U . . .
H22C H 0.6164 0.2232 1.1577 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7229(4) 0.3984(3) 1.0949(4) 0.0445(13) Uani 1 1 d . . . . .
H23A H 0.7282 0.4226 1.1739 0.067 Uiso 1 1 calc R U . . .
H23B H 0.658 0.4101 1.0625 0.067 Uiso 1 1 calc R U . . .
H23C H 0.79 0.4438 1.0778 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8137(3) 0.2568(4) 1.1025(3) 0.0372(11) Uani 1 1 d . . . . .
H24A H 0.8807 0.306 1.0886 0.056 Uiso 1 1 calc R U . . .
H24B H 0.8101 0.1766 1.0721 0.056 Uiso 1 1 calc R U . . .
H24C H 0.8158 0.2786 1.1809 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3674(3) 0.2527(3) 0.7402(3) 0.0188(9) Uani 1 1 d . . . . .
C26 C 0.2065(3) 0.1742(3) 0.8188(3) 0.0169(8) Uani 1 1 d . . . . .
C27 C 0.2109(3) 0.1199(3) 0.8930(3) 0.0205(9) Uani 1 1 d . . . . .
C28 C 0.1408(3) 0.1281(3) 0.9693(3) 0.0249(9) Uani 1 1 d . . . . .
H28 H 0.1402 0.0887 1.0189 0.03 Uiso 1 1 calc R U . . .
C29 C 0.0725(3) 0.1936(3) 0.9726(3) 0.0283(10) Uani 1 1 d . . . . .
H29 H 0.0267 0.2007 1.0258 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0706(3) 0.2485(3) 0.8991(3) 0.0250(10) Uani 1 1 d . . . . .
H30 H 0.0242 0.2941 0.9034 0.03 Uiso 1 1 calc R U . . .
C31 C 0.1355(3) 0.2385(3) 0.8185(3) 0.0210(9) Uani 1 1 d . . . . .
C32 C 0.2902(3) 0.0538(3) 0.8936(3) 0.0312(10) Uani 1 1 d . . . . .
H32A H 0.2641 -0.018 0.8309 0.047 Uiso 1 1 calc R U . . .
H32B H 0.2937 0.0366 0.9607 0.047 Uiso 1 1 calc R U . . .
H32C H 0.3642 0.0999 0.8897 0.047 Uiso 1 1 calc R U . . .
C33 C 0.1235(3) 0.2894(3) 0.7321(3) 0.0297(10) Uani 1 1 d . . . . .
H33A H 0.0633 0.3218 0.7411 0.044 Uiso 1 1 calc R U . . .
H33B H 0.1065 0.2295 0.6603 0.044 Uiso 1 1 calc R U . . .
H33C H 0.1931 0.35 0.739 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4676(3) 0.4487(3) 0.8000(3) 0.0225(9) Uani 1 1 d . . . . .
C35 C 0.5565(3) 0.5067(3) 0.8871(3) 0.0232(9) Uani 1 1 d . . . . .
H35 H 0.5637 0.4758 0.9424 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6345(3) 0.6088(3) 0.8938(4) 0.0326(11) Uani 1 1 d . . . . .
H36 H 0.6944 0.6477 0.9539 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6255(3) 0.6543(4) 0.8132(4) 0.0377(12) Uani 1 1 d . . . . .
H37 H 0.6788 0.7247 0.8182 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5386(3) 0.5971(4) 0.7252(4) 0.0366(11) Uani 1 1 d . . . . .
H38 H 0.5325 0.6279 0.6695 0.044 Uiso 1 1 calc R U . . .
C39 C 0.4603(3) 0.4947(3) 0.7183(3) 0.0287(10) Uani 1 1 d . . . . .
H39 H 0.4012 0.4555 0.6575 0.034 Uiso 1 1 calc R U . . .
C40 C 0.8781(4) 0.4753(4) 0.7829(4) 0.0559(15) Uani 1 1 d . . . . .
H40A H 0.8704 0.5479 0.8268 0.084 Uiso 1 1 calc R U . . .
H40B H 0.9569 0.4833 0.7881 0.084 Uiso 1 1 calc R U . . .
H40C H 0.8404 0.4148 0.8097 0.084 Uiso 1 1 calc R U . . .
C41 C 0.8269(4) 0.4442(3) 0.6663(4) 0.0401(12) Uani 1 1 d . . . . .
C42 C 0.7192(4) 0.4416(3) 0.6394(4) 0.0392(12) Uani 1 1 d . . . . .
H42 H 0.6772 0.4573 0.695 0.047 Uiso 1 1 calc R U . . .
C43 C 0.6721(4) 0.4164(4) 0.5332(4) 0.0442(13) Uani 1 1 d . . . . .
H43 H 0.5985 0.4163 0.5171 0.053 Uiso 1 1 calc R U . . .
C44 C 0.7296(4) 0.3916(4) 0.4504(4) 0.0503(14) Uani 1 1 d . . . . .
H44 H 0.6967 0.3739 0.3773 0.06 Uiso 1 1 calc R U . . .
C45 C 0.8361(4) 0.3931(4) 0.4760(5) 0.0575(15) Uani 1 1 d . . . . .
H45 H 0.8769 0.3756 0.4196 0.069 Uiso 1 1 calc R U . . .
C46 C 0.8844(4) 0.4193(4) 0.5817(5) 0.0533(15) Uani 1 1 d . . . . .
H46 H 0.9584 0.4205 0.5972 0.064 Uiso 1 1 calc R U . . .
N1 N 0.5665(2) 0.1494(2) 0.5331(3) 0.0204(8) Uani 1 1 d . . . . .
N2 N 0.6949(2) 0.0718(3) 0.3955(3) 0.0267(8) Uani 1 1 d . . . . .
N3 N 0.2758(2) 0.1630(3) 0.7382(3) 0.0198(8) Uani 1 1 d . . . . .
N4 N 0.3823(2) 0.3539(3) 0.8027(3) 0.0221(8) Uani 1 1 d . . . . .
Au1 Au 0.46803(2) 0.20330(2) 0.63737(2) 0.01706(5) Uani 1 1 d . . . . .
H1 H 0.281(3) 0.104(3) 0.712(3) 0.010(10) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(5) . ?
C1 C2 1.408(4) . ?
C1 C5 1.474(5) . ?
C2 N2 1.340(4) . ?
C2 H2 0.95 . ?
C3 N2 1.339(5) . ?
C3 C4 1.409(5) . ?
C3 H3 0.95 . ?
C4 N1 1.353(4) . ?
C4 C15 1.475(5) . ?
C5 C10 1.378(5) . ?
C5 C6 1.430(5) . ?
C6 C7 1.394(5) . ?
C6 Au1 2.058(4) . ?
C7 C8 1.397(5) . ?
C7 H7 0.95 . ?
C8 C9 1.390(5) . ?
C8 C11 1.539(5) . ?
C9 C10 1.408(5) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C14 1.529(5) . ?
C11 C13 1.536(5) . ?
C11 C12 1.537(5) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.384(5) . ?
C15 C16 1.440(4) . ?
C16 C17 1.374(5) . ?
C16 Au1 2.084(4) . ?
C17 C18 1.411(5) . ?
C17 H17 0.95 . ?
C18 C19 1.403(5) . ?
C18 C21 1.536(5) . ?
C19 C20 1.388(5) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C24 1.534(5) . ?
C21 C23 1.534(5) . ?
C21 C22 1.535(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N4 1.265(4) . ?
C25 N3 1.387(4) . ?
C25 Au1 2.031(3) . ?
C26 C27 1.383(5) . ?
C26 C31 1.407(5) . ?
C26 N3 1.438(4) . ?
C27 C28 1.400(5) . ?
C27 C32 1.515(5) . ?
C28 C29 1.384(5) . ?
C28 H28 0.95 . ?
C29 C30 1.377(5) . ?
C29 H29 0.95 . ?
C30 C31 1.397(5) . ?
C30 H30 0.95 . ?
C31 C33 1.507(5) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.394(5) . ?
C34 C39 1.399(5) . ?
C34 N4 1.404(4) . ?
C35 C36 1.384(5) . ?
C35 H35 0.95 . ?
C36 C37 1.385(6) . ?
C36 H36 0.95 . ?
C37 C38 1.386(6) . ?
C37 H37 0.95 . ?
C38 C39 1.388(5) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C41 1.503(6) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.387(6) . ?
C41 C46 1.392(6) . ?
C42 C43 1.380(6) . ?
C42 H42 0.95 . ?
C43 C44 1.373(6) . ?
C43 H43 0.95 . ?
C44 C45 1.375(6) . ?
C44 H44 0.95 . ?
C45 C46 1.376(7) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
N1 Au1 2.039(3) . ?
N3 H1 0.76(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 115.7(3) . . ?
N1 C1 C5 114.1(3) . . ?
C2 C1 C5 130.2(4) . . ?
N2 C2 C1 122.2(4) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 C4 122.3(4) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 115.2(4) . . ?
N1 C4 C15 114.5(3) . . ?
C3 C4 C15 130.3(4) . . ?
C10 C5 C6 120.5(3) . . ?
C10 C5 C1 123.8(3) . . ?
C6 C5 C1 115.7(3) . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 Au1 130.4(3) . . ?
C5 C6 Au1 112.4(3) . . ?
C6 C7 C8 123.4(3) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C11 123.1(3) . . ?
C7 C8 C11 119.1(3) . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 120.2(3) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C14 C11 C13 109.3(3) . . ?
C14 C11 C12 107.7(3) . . ?
C13 C11 C12 109.6(3) . . ?
C14 C11 C8 112.1(3) . . ?
C13 C11 C8 108.4(3) . . ?
C12 C11 C8 109.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.3(4) . . ?
C20 C15 C4 123.8(3) . . ?
C16 C15 C4 116.8(3) . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 Au1 131.5(3) . . ?
C15 C16 Au1 110.7(3) . . ?
C16 C17 C18 123.8(3) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 C21 122.7(4) . . ?
C17 C18 C21 120.7(3) . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C15 C20 C19 121.0(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C24 C21 C23 107.5(3) . . ?
C24 C21 C22 108.5(4) . . ?
C23 C21 C22 109.5(3) . . ?
C24 C21 C18 112.5(3) . . ?
C23 C21 C18 108.7(3) . . ?
C22 C21 C18 110.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 N3 120.2(3) . . ?
N4 C25 Au1 126.1(3) . . ?
N3 C25 Au1 113.7(2) . . ?
C27 C26 C31 122.3(3) . . ?
C27 C26 N3 118.8(3) . . ?
C31 C26 N3 118.9(3) . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 C32 121.4(3) . . ?
C28 C27 C32 120.0(4) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 117.0(4) . . ?
C30 C31 C33 120.5(3) . . ?
C26 C31 C33 122.4(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 118.4(4) . . ?
C35 C34 N4 119.3(4) . . ?
C39 C34 N4 121.9(4) . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120 . . ?
C38 C37 H37 120 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C38 C39 C34 120.7(4) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.1(5) . . ?
C42 C41 C40 120.4(4) . . ?
C46 C41 C40 122.4(5) . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 118.2(5) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C44 C45 C46 121.2(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C1 N1 C4 125.6(3) . . ?
C1 N1 Au1 117.6(2) . . ?
C4 N1 Au1 116.8(3) . . ?
C3 N2 C2 119.0(3) . . ?
C25 N3 C26 122.8(3) . . ?
C25 N3 H1 114(3) . . ?
C26 N3 H1 117(3) . . ?
C25 N4 C34 122.1(3) . . ?
C25 Au1 N1 178.52(14) . . ?
C25 Au1 C6 99.45(14) . . ?
N1 Au1 C6 80.25(13) . . ?
C25 Au1 C16 98.99(14) . . ?
N1 Au1 C16 81.25(13) . . ?
C6 Au1 C16 161.40(12) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        Complex12
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Toluene'
_chemical_properties_physical    ', Light-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1561652'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Residual Density on      Au       3.85 eA-3
RESPONSE: This is most likely arising from problems in the diffraction with higher participation of the Au centres.
;
# Added during the CSD deposition process: Tuesday 11 July 2017 05:08 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Complex5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
;
Au {2,6-(4'tBu-C6H3)2-pyrazine} (C{NH-(2,6-Me2-C6H3)}-NH-adamantyl)],-
 SbF6, 1.5(toluene)'
;
_chemical_formula_moiety         'C43 H51 N4 AU1, Sb F6, 1.5(C7 H8)'
_chemical_formula_sum            'C53.50 H64 Au F6 N4 Sb'
_chemical_formula_weight         1195.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7883(4)
_cell_length_b                   13.0714(4)
_cell_length_c                   17.9344(7)
_cell_angle_alpha                91.594(3)
_cell_angle_beta                 96.892(3)
_cell_angle_gamma                94.373(3)
_cell_volume                     2501.75(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    141(2)
_cell_measurement_reflns_used    5137
_cell_measurement_theta_min      3.2390
_cell_measurement_theta_max      24.6570

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1194
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    3.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            34511
_diffrn_reflns_av_unetI/netI     0.2062
_diffrn_reflns_av_R_equivalents  0.1823
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.532
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8786
_reflns_number_gt                5286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8786
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.45080(4) 0.38284(4) 0.62754(3) 0.02390(15) Uani 1 1 d . . . . .
N1 N 0.5915(8) 0.4301(8) 0.5697(6) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.6708(10) 0.5123(9) 0.5992(7) 0.027(3) Uiso 1 1 d . . . . .
C3 C 0.7623(10) 0.5468(8) 0.5527(7) 0.024(3) Uani 1 1 d . . . . .
H3 H 0.8191 0.6022 0.5694 0.028 Uiso 1 1 calc R U . . .
N4 N 0.7688(9) 0.5012(8) 0.4850(5) 0.029(3) Uani 1 1 d . . . . .
C5 C 0.6858(10) 0.4247(9) 0.4597(7) 0.028(3) Uiso 1 1 d . . . . .
H5 H 0.6878 0.3976 0.4114 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5953(10) 0.3827(9) 0.5019(7) 0.026(3) Uiso 1 1 d . . . . .
C21 C 0.6415(10) 0.5488(10) 0.6715(7) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.5347(10) 0.5052(8) 0.6993(6) 0.023(3) Uani 1 1 d . . . . .
C23 C 0.5091(10) 0.5417(9) 0.7678(6) 0.028(3) Uani 1 1 d . . . . .
H23 H 0.4417 0.5099 0.7884 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5778(11) 0.6230(10) 0.8079(7) 0.031(3) Uani 1 1 d . . . . .
C25 C 0.6812(11) 0.6626(9) 0.7796(8) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.7324 0.7145 0.8069 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7132(10) 0.6283(10) 0.7112(8) 0.040(4) Uani 1 1 d . . . . .
H26 H 0.7828 0.6590 0.6922 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5413(12) 0.6645(10) 0.8831(7) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.418(2) 0.608(2) 0.9055(13) 0.076(10) Uani 0.656(18) 1 d . . P A 1
H28A H 0.4283 0.5360 0.9088 0.115 Uiso 0.656(18) 1 calc R U P A 1
H28B H 0.4019 0.6354 0.9532 0.115 Uiso 0.656(18) 1 calc R U P A 1
H28C H 0.3494 0.6187 0.8680 0.115 Uiso 0.656(18) 1 calc R U P A 1
C29 C 0.528(3) 0.7766(17) 0.8776(13) 0.076(10) Uani 0.656(18) 1 d . . P A 1
H29A H 0.5055 0.8034 0.9240 0.114 Uiso 0.656(18) 1 calc R U P A 1
H29B H 0.6063 0.8107 0.8679 0.114 Uiso 0.656(18) 1 calc R U P A 1
H29C H 0.4642 0.7880 0.8374 0.114 Uiso 0.656(18) 1 calc R U P A 1
C30 C 0.643(2) 0.645(2) 0.9487(12) 0.073(9) Uani 0.656(18) 1 d . . P A 1
H30A H 0.6505 0.5722 0.9518 0.110 Uiso 0.656(18) 1 calc R U P A 1
H30B H 0.7215 0.6786 0.9399 0.110 Uiso 0.656(18) 1 calc R U P A 1
H30C H 0.6190 0.6710 0.9950 0.110 Uiso 0.656(18) 1 calc R U P A 1
C28A C 0.642(3) 0.745(3) 0.9254(18) 0.021(9) Uiso 0.344(18) 1 d . . P A 2
H28D H 0.6552 0.8018 0.8940 0.032 Uiso 0.344(18) 1 calc R U P A 2
H28E H 0.6128 0.7685 0.9709 0.032 Uiso 0.344(18) 1 calc R U P A 2
H28F H 0.7188 0.7133 0.9374 0.032 Uiso 0.344(18) 1 calc R U P A 2
C29A C 0.425(3) 0.721(3) 0.865(2) 0.038(11) Uiso 0.344(18) 1 d . . P A 2
H29D H 0.4418 0.7753 0.8316 0.058 Uiso 0.344(18) 1 calc R U P A 2
H29E H 0.3583 0.6740 0.8407 0.058 Uiso 0.344(18) 1 calc R U P A 2
H29F H 0.4005 0.7493 0.9102 0.058 Uiso 0.344(18) 1 calc R U P A 2
C30A C 0.525(3) 0.581(3) 0.9327(18) 0.023(9) Uiso 0.344(18) 1 d . . P A 2
H30D H 0.6021 0.5488 0.9421 0.035 Uiso 0.344(18) 1 calc R U P A 2
H30E H 0.5023 0.6074 0.9793 0.035 Uiso 0.344(18) 1 calc R U P A 2
H30F H 0.4601 0.5321 0.9098 0.035 Uiso 0.344(18) 1 calc R U P A 2
C61 C 0.5002(10) 0.2970(9) 0.4829(6) 0.021(3) Uiso 1 1 d . . . . .
C62 C 0.4177(10) 0.2758(8) 0.5372(6) 0.020(3) Uani 1 1 d . . . . .
C63 C 0.3346(10) 0.1913(9) 0.5257(7) 0.030(3) Uani 1 1 d . . . . .
H63 H 0.2794 0.1773 0.5608 0.036 Uiso 1 1 calc R U . . .
C64 C 0.3298(11) 0.1252(9) 0.4629(7) 0.027(3) Uani 1 1 d . . . . .
C65 C 0.4050(12) 0.1507(10) 0.4092(7) 0.036(3) Uani 1 1 d . . . . .
H65 H 0.3996 0.1100 0.3654 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4894(11) 0.2370(10) 0.4193(7) 0.036(3) Uani 1 1 d . . . . .
H66 H 0.5393 0.2538 0.3819 0.043 Uiso 1 1 calc R U . . .
C67 C 0.2445(10) 0.0149(11) 0.4517(7) 0.042(4) Uani 1 1 d . . . . .
C68 C 0.3352(12) -0.0674(10) 0.4574(9) 0.072(6) Uani 1 1 d . . . . .
H68A H 0.3867 -0.0599 0.5050 0.108 Uiso 1 1 calc R U . . .
H68B H 0.2895 -0.1337 0.4531 0.108 Uiso 1 1 calc R U . . .
H68C H 0.3871 -0.0610 0.4176 0.108 Uiso 1 1 calc R U . . .
C69 C 0.1749(14) 0.0030(11) 0.5214(9) 0.071(5) Uani 1 1 d . . . . .
H69A H 0.2347 0.0043 0.5657 0.107 Uiso 1 1 calc R U . . .
H69B H 0.1221 0.0584 0.5249 0.107 Uiso 1 1 calc R U . . .
H69C H 0.1246 -0.0612 0.5172 0.107 Uiso 1 1 calc R U . . .
C70 C 0.1582(13) 0.0135(12) 0.3812(9) 0.087(7) Uani 1 1 d . . . . .
H70A H 0.1046 0.0686 0.3832 0.131 Uiso 1 1 calc R U . . .
H70B H 0.2057 0.0219 0.3396 0.131 Uiso 1 1 calc R U . . .
H70C H 0.1082 -0.0508 0.3751 0.131 Uiso 1 1 calc R U . . .
C7 C 0.2997(9) 0.3372(9) 0.6794(7) 0.025(3) Uani 1 1 d . . . . .
N7 N 0.2929(8) 0.2656(6) 0.7269(5) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.2183 0.2503 0.7376 0.03(3) Uiso 1 1 calc R . . . .
C71 C 0.3884(10) 0.2042(9) 0.7668(6) 0.024(3) Uani 1 1 d . . . . .
C72 C 0.3194(10) 0.1011(9) 0.7805(7) 0.035(3) Uani 1 1 d . . . . .
H72A H 0.2884 0.0657 0.7329 0.041 Uiso 1 1 calc R U . . .
H72B H 0.2486 0.1120 0.8075 0.041 Uiso 1 1 calc R U . . .
C73 C 0.4130(11) 0.0349(9) 0.8277(8) 0.038(4) Uani 1 1 d . . . . .
H73 H 0.3703 -0.0315 0.8372 0.045 Uiso 1 1 calc R U . . .
C74 C 0.5206(12) 0.0180(11) 0.7827(8) 0.057(4) Uani 1 1 d . . . . .
H74A H 0.4884 -0.0151 0.7345 0.068 Uiso 1 1 calc R U . . .
H74B H 0.5771 -0.0267 0.8094 0.068 Uiso 1 1 calc R U . . .
C75 C 0.5916(12) 0.1210(11) 0.7707(8) 0.050(4) Uani 1 1 d . . . . .
H75 H 0.6620 0.1094 0.7425 0.059 Uiso 1 1 calc R U . . .
C76 C 0.4950(11) 0.1844(11) 0.7225(7) 0.048(4) Uani 1 1 d . . . . .
H76A H 0.5361 0.2491 0.7100 0.057 Uiso 1 1 calc R U . . .
H76B H 0.4631 0.1464 0.6761 0.057 Uiso 1 1 calc R U . . .
C77 C 0.4389(11) 0.2583(9) 0.8410(6) 0.029(3) Uani 1 1 d . . . . .
H77A H 0.3701 0.2710 0.8693 0.035 Uiso 1 1 calc R U . . .
H77B H 0.4814 0.3241 0.8319 0.035 Uiso 1 1 calc R U . . .
C78 C 0.5307(11) 0.1930(10) 0.8868(7) 0.038(3) Uani 1 1 d . . . . .
H78 H 0.5621 0.2289 0.9348 0.046 Uiso 1 1 calc R U . . .
C79 C 0.4601(10) 0.0915(10) 0.9015(7) 0.039(4) Uani 1 1 d . . . . .
H79A H 0.5152 0.0498 0.9321 0.046 Uiso 1 1 calc R U . . .
H79B H 0.3899 0.1045 0.9285 0.046 Uiso 1 1 calc R U . . .
C80 C 0.6390(11) 0.1754(11) 0.8434(8) 0.049(4) Uani 1 1 d . . . . .
H80A H 0.6826 0.2407 0.8343 0.059 Uiso 1 1 calc R U . . .
H80B H 0.6977 0.1347 0.8723 0.059 Uiso 1 1 calc R U . . .
N8 N 0.1981(8) 0.3846(7) 0.6555(5) 0.021(2) Uani 1 1 d . . . . .
H8 H 0.2064 0.4300 0.6223 0.04(4) Uiso 1 1 calc R . . . .
C81 C 0.0747(10) 0.3673(9) 0.6796(7) 0.024(3) Uani 1 1 d . . . . .
C82 C 0.0536(10) 0.3997(9) 0.7513(7) 0.029(3) Uani 1 1 d . . . . .
C83 C -0.0696(11) 0.3881(9) 0.7689(7) 0.033(3) Uani 1 1 d . . . . .
H83 H -0.0865 0.4084 0.8165 0.040 Uiso 1 1 calc R U . . .
C84 C -0.1661(11) 0.3470(9) 0.7169(8) 0.037(4) Uani 1 1 d . . . . .
H84 H -0.2474 0.3408 0.7294 0.044 Uiso 1 1 calc R U . . .
C85 C -0.1432(11) 0.3158(9) 0.6479(7) 0.031(3) Uani 1 1 d . . . . .
H85 H -0.2094 0.2867 0.6140 0.037 Uiso 1 1 calc R U . . .
C86 C -0.0215(10) 0.3259(8) 0.6252(7) 0.023(3) Uani 1 1 d . . . . .
C821 C 0.1581(10) 0.4509(10) 0.8083(6) 0.035(3) Uani 1 1 d . . . . .
H82A H 0.2133 0.4006 0.8267 0.052 Uiso 1 1 calc R U . . .
H82B H 0.1223 0.4807 0.8495 0.052 Uiso 1 1 calc R U . . .
H82C H 0.2044 0.5037 0.7845 0.052 Uiso 1 1 calc R U . . .
C861 C -0.0001(11) 0.2967(10) 0.5477(7) 0.047(4) Uani 1 1 d . . . . .
H86A H 0.0107 0.3575 0.5196 0.070 Uiso 1 1 calc R U . . .
H86B H -0.0710 0.2539 0.5240 0.070 Uiso 1 1 calc R U . . .
H86C H 0.0737 0.2599 0.5493 0.070 Uiso 1 1 calc R U . . .
Sb Sb 0.87479(10) 0.26049(9) 0.30730(7) 0.0601(4) Uani 1 1 d . . . . .
F1 F 0.9565(19) 0.3028(15) 0.2325(12) 0.089(7) Uiso 0.55 1 d . . P . .
F2 F 0.8094(9) 0.2270(7) 0.3975(5) 0.089(3) Uani 1 1 d . . . . .
F3 F 1.0276(12) 0.2427(12) 0.3643(9) 0.084(5) Uani 0.65 1 d . . P . .
F4 F 1.018(3) 0.199(2) 0.2947(18) 0.092(10) Uiso 0.35 1 d . . P . .
F5 F 0.8670(19) 0.1133(16) 0.2934(12) 0.089(7) Uiso 0.5 1 d . . P . .
F6A F 0.896(3) 0.301(2) 0.2062(16) 0.089(9) Uiso 0.4 1 d . . P . .
F6B F 0.799(2) 0.1496(17) 0.2590(12) 0.086(6) Uiso 0.5 1 d . . P . .
F7 F 0.739(6) 0.200(6) 0.238(4) 0.08(2) Uiso 0.15 1 d . . P . .
F8 F 0.705(3) 0.272(3) 0.2667(19) 0.121(11) Uiso 0.4 1 d . . P . .
F9A F 0.8885(19) 0.3956(16) 0.3432(11) 0.087(7) Uiso 0.5 1 d . . P . .
F9B F 0.7425(15) 0.3429(14) 0.2930(9) 0.080(5) Uiso 0.6 1 d . . P . .
F10 F 0.970(2) 0.3831(18) 0.3579(13) 0.076(7) Uiso 0.4 1 d . . P . .
C101 C 0.018(4) 0.624(3) 0.945(2) 0.095(13) Uiso 0.5 1 d . . P . .
C102 C 0.109(3) 0.647(3) 0.974(2) 0.076(10) Uiso 0.55 1 d . . P . .
C103 C 0.146(2) 0.596(2) 1.0183(16) 0.077(8) Uiso 0.65 1 d . . P . .
C104 C 0.087(3) 0.511(2) 1.0339(17) 0.084(8) Uiso 0.75 1 d . . P . .
C105 C 0.003(5) 0.539(4) 0.968(3) 0.088(14) Uiso 0.45 1 d . . P . .
C106 C -0.088(3) 0.553(3) 0.9356(19) 0.085(10) Uiso 0.6 1 d . . P . .
C91 C 0.1202(12) 0.0272(13) 0.9382(9) 0.050(4) Uani 1 1 d . . . . .
C92 C 0.0633(13) -0.0251(11) 0.8737(9) 0.052(4) Uani 1 1 d . . . . .
H92 H 0.0700 -0.0954 0.8690 0.063 Uiso 1 1 calc R U . . .
C93 C -0.0017(13) 0.0216(14) 0.8171(9) 0.066(5) Uani 1 1 d . . . . .
H93 H -0.0361 -0.0165 0.7739 0.079 Uiso 1 1 calc R U . . .
C94 C -0.0172(12) 0.1235(13) 0.8225(9) 0.054(5) Uani 1 1 d . . . . .
H94 H -0.0618 0.1557 0.7835 0.065 Uiso 1 1 calc R U . . .
C95 C 0.0332(14) 0.1776(13) 0.8858(9) 0.062(5) Uani 1 1 d . . . . .
H95 H 0.0207 0.2469 0.8909 0.075 Uiso 1 1 calc R U . . .
C96 C 0.1035(11) 0.1309(14) 0.9433(8) 0.056(5) Uani 1 1 d . . . . .
H96 H 0.1397 0.1697 0.9857 0.068 Uiso 1 1 calc R U . . .
C97 C 0.1929(13) -0.0258(13) 0.9987(10) 0.094(7) Uani 1 1 d . . . . .
H97A H 0.1800 -0.0987 0.9891 0.140 Uiso 1 1 calc R U . . .
H97B H 0.1654 -0.0086 1.0461 0.140 Uiso 1 1 calc R U . . .
H97C H 0.2803 -0.0045 1.0001 0.140 Uiso 1 1 calc R U . . .


_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
Au N1 2.008(9) . ?
Au C7 2.031(11) . ?
Au C62 2.090(11) . ?
Au C22 2.103(11) . ?
N1 C6 1.355(14) . ?
N1 C2 1.374(14) . ?
C2 C3 1.423(14) . ?
C2 C21 1.447(15) . ?
C3 N4 1.350(13) . ?
C3 H3 0.9300 . ?
N4 C5 1.322(14) . ?
C5 C6 1.396(15) . ?
C5 H5 0.9300 . ?
C6 C61 1.464(15) . ?
C21 C26 1.375(16) . ?
C21 C22 1.398(15) . ?
C22 C23 1.372(15) . ?
C23 C24 1.380(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(16) . ?
C24 C27 1.545(16) . ?
C25 C26 1.385(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C30A 1.44(3) . ?
C27 C29 1.49(2) . ?
C27 C29A 1.51(3) . ?
C27 C30 1.55(2) . ?
C27 C28A 1.56(3) . ?
C27 C28 1.57(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C61 C66 1.354(15) . ?
C61 C62 1.415(14) . ?
C62 C63 1.363(15) . ?
C63 C64 1.393(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.364(16) . ?
C64 C67 1.644(18) . ?
C65 C66 1.388(16) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C70 1.476(16) . ?
C67 C68 1.505(15) . ?
C67 C69 1.539(17) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C7 N7 1.287(13) . ?
C7 N8 1.333(12) . ?
N7 C71 1.483(13) . ?
N7 H7 0.8600 . ?
C71 C76 1.508(15) . ?
C71 C77 1.510(15) . ?
C71 C72 1.530(15) . ?
C72 C73 1.566(15) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C79 1.511(17) . ?
C73 C74 1.516(16) . ?
C73 H73 0.9800 . ?
C74 C75 1.531(18) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C80 1.482(18) . ?
C75 C76 1.573(15) . ?
C75 H75 0.9800 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.536(14) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C80 1.508(16) . ?
C78 C79 1.524(16) . ?
C78 H78 0.9800 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
N8 C81 1.453(13) . ?
N8 H8 0.8600 . ?
C81 C82 1.391(15) . ?
C81 C86 1.402(15) . ?
C82 C83 1.401(14) . ?
C82 C821 1.528(15) . ?
C83 C84 1.376(16) . ?
C83 H83 0.9300 . ?
C84 C85 1.349(16) . ?
C84 H84 0.9300 . ?
C85 C86 1.418(14) . ?
C85 H85 0.9300 . ?
C86 C861 1.480(15) . ?
C821 H82A 0.9600 . ?
C821 H82B 0.9600 . ?
C821 H82C 0.9600 . ?
C861 H86A 0.9600 . ?
C861 H86B 0.9600 . ?
C861 H86C 0.9600 . ?
Sb F6B 1.76(2) . ?
Sb F1 1.77(2) . ?
Sb F4 1.83(3) . ?
Sb F9B 1.850(15) . ?
Sb F9A 1.85(2) . ?
Sb F3 1.867(13) . ?
Sb F2 1.890(9) . ?
Sb F8 1.91(3) . ?
Sb F7 1.91(7) . ?
Sb F5 1.93(2) . ?
Sb F6A 1.94(3) . ?
Sb F10 1.97(2) . ?
F1 F6A 0.76(3) . ?
F3 F4 1.35(3) . ?
F5 F6B 1.05(2) . ?
F6B F7 1.00(7) . ?
F7 F8 1.17(7) . ?
F8 F9B 1.05(3) . ?
F9A F10 0.91(2) . ?
C101 C102 1.08(4) . ?
C101 C105 1.21(5) . ?
C101 C106 1.41(5) . ?
C101 C103 1.86(5) . ?
C102 C103 1.11(4) . ?
C102 C105 1.75(6) . ?
C103 C104 1.30(3) . ?
C103 C105 1.80(6) . ?
C104 C106 1.01(4) 2_567 ?
C104 C105 1.13(5) 2_567 ?
C104 C105 1.48(4) . ?
C105 C106 1.11(5) . ?
C105 C104 1.13(5) 2_567 ?
C105 C105 1.56(10) 2_567 ?
C106 C104 1.01(4) 2_567 ?
C91 C92 1.379(19) . ?
C91 C96 1.383(19) . ?
C91 C97 1.481(18) . ?
C92 C93 1.351(18) . ?
C92 H92 0.9300 . ?
C93 C94 1.36(2) . ?
C93 H93 0.9300 . ?
C94 C95 1.354(19) . ?
C94 H94 0.9300 . ?
C95 C96 1.389(18) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 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
N1 Au C7 175.9(4) . . ?
N1 Au C62 80.5(4) . . ?
C7 Au C62 97.4(5) . . ?
N1 Au C22 80.5(5) . . ?
C7 Au C22 101.6(5) . . ?
C62 Au C22 161.0(4) . . ?
C6 N1 C2 125.1(10) . . ?
C6 N1 Au 117.1(8) . . ?
C2 N1 Au 117.6(8) . . ?
N1 C2 C3 114.7(11) . . ?
N1 C2 C21 112.6(11) . . ?
C3 C2 C21 132.6(12) . . ?
N4 C3 C2 121.6(11) . . ?
N4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 N4 C3 119.6(10) . . ?
N4 C5 C6 123.2(12) . . ?
N4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
N1 C6 C5 115.6(11) . . ?
N1 C6 C61 114.7(10) . . ?
C5 C6 C61 129.6(11) . . ?
C26 C21 C22 119.7(12) . . ?
C26 C21 C2 121.2(11) . . ?
C22 C21 C2 119.0(12) . . ?
C23 C22 C21 117.6(11) . . ?
C23 C22 Au 132.1(9) . . ?
C21 C22 Au 110.0(9) . . ?
C22 C23 C24 123.7(11) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C25 C24 C23 116.9(12) . . ?
C25 C24 C27 121.4(12) . . ?
C23 C24 C27 121.7(11) . . ?
C24 C25 C26 122.1(12) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 119.7(12) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C30A C27 C29A 114(2) . . ?
C30A C27 C24 109.7(16) . . ?
C29 C27 C24 108.6(13) . . ?
C29A C27 C24 107.1(17) . . ?
C29 C27 C30 110.1(16) . . ?
C24 C27 C30 110.4(13) . . ?
C30A C27 C28A 107(2) . . ?
C29A C27 C28A 106(2) . . ?
C24 C27 C28A 113.6(15) . . ?
C29 C27 C28 110.5(17) . . ?
C24 C27 C28 113.1(12) . . ?
C30 C27 C28 104.1(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C66 C61 C62 119.4(11) . . ?
C66 C61 C6 124.7(11) . . ?
C62 C61 C6 115.9(10) . . ?
C63 C62 C61 118.4(11) . . ?
C63 C62 Au 130.1(9) . . ?
C61 C62 Au 111.4(8) . . ?
C62 C63 C64 122.1(11) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C65 C64 C63 118.2(12) . . ?
C65 C64 C67 117.8(11) . . ?
C63 C64 C67 123.9(11) . . ?
C64 C65 C66 120.6(12) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 120.9(11) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C70 C67 C68 115.9(13) . . ?
C70 C67 C69 112.5(12) . . ?
C68 C67 C69 104.8(12) . . ?
C70 C67 C64 109.7(11) . . ?
C68 C67 C64 106.3(10) . . ?
C69 C67 C64 107.0(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C7 N8 120.0(10) . . ?
N7 C7 Au 126.8(8) . . ?
N8 C7 Au 113.1(8) . . ?
C7 N7 C71 132.7(9) . . ?
C7 N7 H7 113.7 . . ?
C71 N7 H7 113.7 . . ?
N7 C71 C76 113.7(10) . . ?
N7 C71 C77 109.0(9) . . ?
C76 C71 C77 109.8(10) . . ?
N7 C71 C72 105.8(9) . . ?
C76 C71 C72 108.5(10) . . ?
C77 C71 C72 110.0(10) . . ?
C71 C72 C73 108.5(9) . . ?
C71 C72 H72A 110.0 . . ?
C73 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
C73 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
C79 C73 C74 110.7(11) . . ?
C79 C73 C72 109.0(10) . . ?
C74 C73 C72 108.1(10) . . ?
C79 C73 H73 109.7 . . ?
C74 C73 H73 109.7 . . ?
C72 C73 H73 109.7 . . ?
C73 C74 C75 110.0(11) . . ?
C73 C74 H74A 109.7 . . ?
C75 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
C75 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C80 C75 C74 111.2(12) . . ?
C80 C75 C76 111.2(12) . . ?
C74 C75 C76 105.7(11) . . ?
C80 C75 H75 109.5 . . ?
C74 C75 H75 109.5 . . ?
C76 C75 H75 109.5 . . ?
C71 C76 C75 109.4(10) . . ?
C71 C76 H76A 109.8 . . ?
C75 C76 H76A 109.8 . . ?
C71 C76 H76B 109.8 . . ?
C75 C76 H76B 109.8 . . ?
H76A C76 H76B 108.2 . . ?
C71 C77 C78 110.5(10) . . ?
C71 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C80 C78 C79 110.9(11) . . ?
C80 C78 C77 109.4(10) . . ?
C79 C78 C77 108.1(10) . . ?
C80 C78 H78 109.5 . . ?
C79 C78 H78 109.5 . . ?
C77 C78 H78 109.5 . . ?
C73 C79 C78 109.7(10) . . ?
C73 C79 H79A 109.7 . . ?
C78 C79 H79A 109.7 . . ?
C73 C79 H79B 109.7 . . ?
C78 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C75 C80 C78 109.5(11) . . ?
C75 C80 H80A 109.8 . . ?
C78 C80 H80A 109.8 . . ?
C75 C80 H80B 109.8 . . ?
C78 C80 H80B 109.8 . . ?
H80A C80 H80B 108.2 . . ?
C7 N8 C81 126.7(10) . . ?
C7 N8 H8 116.6 . . ?
C81 N8 H8 116.6 . . ?
C82 C81 C86 122.9(10) . . ?
C82 C81 N8 120.4(10) . . ?
C86 C81 N8 116.4(10) . . ?
C81 C82 C83 117.5(11) . . ?
C81 C82 C821 122.2(10) . . ?
C83 C82 C821 120.3(11) . . ?
C84 C83 C82 121.1(12) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C85 C84 C83 120.3(11) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C84 C85 C86 122.2(12) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C81 C86 C85 116.0(11) . . ?
C81 C86 C861 122.9(10) . . ?
C85 C86 C861 121.1(11) . . ?
C82 C821 H82A 109.5 . . ?
C82 C821 H82B 109.5 . . ?
H82A C821 H82B 109.5 . . ?
C82 C821 H82C 109.5 . . ?
H82A C821 H82C 109.5 . . ?
H82B C821 H82C 109.5 . . ?
C86 C861 H86A 109.5 . . ?
C86 C861 H86B 109.5 . . ?
H86A C861 H86B 109.5 . . ?
C86 C861 H86C 109.5 . . ?
H86A C861 H86C 109.5 . . ?
H86B C861 H86C 109.5 . . ?
F6B Sb F1 95.7(9) . . ?
F6B Sb F4 84.1(12) . . ?
F1 Sb F4 63.3(11) . . ?
F6B Sb F9B 97.4(9) . . ?
F1 Sb F9B 98.6(8) . . ?
F4 Sb F9B 161.8(11) . . ?
F6B Sb F9A 155.4(10) . . ?
F1 Sb F9A 87.7(9) . . ?
F4 Sb F9A 118.7(12) . . ?
F9B Sb F9A 58.1(8) . . ?
F6B Sb F3 115.6(9) . . ?
F1 Sb F3 89.5(8) . . ?
F4 Sb F3 42.8(9) . . ?
F9B Sb F3 145.1(8) . . ?
F9A Sb F3 88.7(8) . . ?
F6B Sb F2 92.7(8) . . ?
F1 Sb F2 170.6(7) . . ?
F4 Sb F2 113.5(10) . . ?
F9B Sb F2 84.5(6) . . ?
F9A Sb F2 86.4(7) . . ?
F3 Sb F2 83.1(5) . . ?
F6B Sb F8 64.9(12) . . ?
F1 Sb F8 101.7(12) . . ?
F4 Sb F8 144.7(15) . . ?
F9B Sb F8 32.5(10) . . ?
F9A Sb F8 90.5(13) . . ?
F3 Sb F8 168.7(11) . . ?
F2 Sb F8 85.7(10) . . ?
F6B Sb F7 31(2) . . ?
F1 Sb F7 91(2) . . ?
F4 Sb F7 110(2) . . ?
F9B Sb F7 67(2) . . ?
F9A Sb F7 125(2) . . ?
F3 Sb F7 147(2) . . ?
F2 Sb F7 98(2) . . ?
F8 Sb F7 36(2) . . ?
F6B Sb F5 32.7(8) . . ?
F1 Sb F5 102.3(9) . . ?
F4 Sb F5 60.7(11) . . ?
F9B Sb F5 126.9(8) . . ?
F9A Sb F5 167.2(9) . . ?
F3 Sb F5 83.5(8) . . ?
F2 Sb F5 82.6(7) . . ?
F8 Sb F5 95.2(12) . . ?
F7 Sb F5 64(2) . . ?
F6B Sb F6A 82.3(11) . . ?
F1 Sb F6A 22.9(9) . . ?
F4 Sb F6A 80.3(12) . . ?
F9B Sb F6A 81.9(9) . . ?
F9A Sb F6A 92.2(10) . . ?
F3 Sb F6A 112.0(9) . . ?
F2 Sb F6A 164.8(9) . . ?
F8 Sb F6A 79.2(12) . . ?
F7 Sb F6A 70(2) . . ?
F5 Sb F6A 100.1(10) . . ?
F6B Sb F10 176.1(10) . . ?
F1 Sb F10 81.1(9) . . ?
F4 Sb F10 92.4(12) . . ?
F9B Sb F10 85.4(8) . . ?
F9A Sb F10 27.4(7) . . ?
F3 Sb F10 62.2(8) . . ?
F2 Sb F10 90.3(7) . . ?
F8 Sb F10 117.9(13) . . ?
F7 Sb F10 150(2) . . ?
F5 Sb F10 145.6(10) . . ?
F6A Sb F10 95.4(11) . . ?
F6A F1 Sb 91(3) . . ?
F4 F3 Sb 67.0(13) . . ?
F3 F4 Sb 70.2(14) . . ?
F6B F5 Sb 64.9(17) . . ?
F1 F6A Sb 66(3) . . ?
F7 F6B F5 164(5) . . ?
F7 F6B Sb 83(4) . . ?
F5 F6B Sb 82.4(19) . . ?
F6B F7 F8 130(7) . . ?
F6B F7 Sb 66(4) . . ?
F8 F7 Sb 72(4) . . ?
F9B F8 F7 139(5) . . ?
F9B F8 Sb 71(2) . . ?
F7 F8 Sb 72(4) . . ?
F10 F9A Sb 84(2) . . ?
F8 F9B Sb 77(2) . . ?
F9A F10 Sb 69(2) . . ?
C102 C101 C105 100(5) . . ?
C102 C101 C106 148(5) . . ?
C105 C101 C106 49(3) . . ?
C102 C101 C103 32(3) . . ?
C105 C101 C103 68(4) . . ?
C106 C101 C103 116(3) . . ?
C101 C102 C103 117(5) . . ?
C101 C102 C105 43(3) . . ?
C103 C102 C105 74(3) . . ?
C102 C103 C104 123(4) . . ?
C102 C103 C105 69(3) . . ?
C104 C103 C105 54.3(19) . . ?
C102 C103 C101 31(2) . . ?
C104 C103 C101 92(3) . . ?
C105 C103 C101 38.5(19) . . ?
C106 C104 C105 62(3) 2_567 2_567 ?
C106 C104 C103 148(4) 2_567 . ?
C105 C104 C103 149(5) 2_567 . ?
C106 C104 C105 131(5) 2_567 . ?
C105 C104 C105 72(5) 2_567 . ?
C103 C104 C105 80(3) . . ?
C106 C105 C104 54(3) . 2_567 ?
C106 C105 C101 75(4) . . ?
C104 C105 C101 128(5) 2_567 . ?
C106 C105 C104 156(5) . . ?
C104 C105 C104 108(5) 2_567 . ?
C101 C105 C104 118(5) . . ?
C106 C105 C105 116(6) . 2_567 ?
C104 C105 C105 64(4) 2_567 2_567 ?
C101 C105 C105 152(6) . 2_567 ?
C104 C105 C105 43(3) . 2_567 ?
C106 C105 C102 112(5) . . ?
C104 C105 C102 161(4) 2_567 . ?
C101 C105 C102 37(3) . . ?
C104 C105 C102 82(3) . . ?
C105 C105 C102 123(5) 2_567 . ?
C106 C105 C103 146(5) . . ?
C104 C105 C103 151(5) 2_567 . ?
C101 C105 C103 74(4) . . ?
C104 C105 C103 45(2) . . ?
C105 C105 C103 88(4) 2_567 . ?
C102 C105 C103 36.4(17) . . ?
C104 C106 C105 64(3) 2_567 . ?
C104 C106 C101 119(4) 2_567 . ?
C105 C106 C101 56(3) . . ?
C92 C91 C96 116.2(14) . . ?
C92 C91 C97 121.5(16) . . ?
C96 C91 C97 122.3(17) . . ?
C93 C92 C91 122.8(16) . . ?
C93 C92 H92 118.6 . . ?
C91 C92 H92 118.6 . . ?
C92 C93 C94 120.6(17) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 H93 119.7 . . ?
C95 C94 C93 118.9(15) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C94 C95 C96 120.9(16) . . ?
C94 C95 H95 119.5 . . ?
C96 C95 H95 119.5 . . ?
C91 C96 C95 120.6(15) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 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
C6 N1 C2 C3 -0.3(16) . . . . ?
Au N1 C2 C3 -175.3(7) . . . . ?
C6 N1 C2 C21 178.0(10) . . . . ?
Au N1 C2 C21 2.9(12) . . . . ?
N1 C2 C3 N4 0.1(16) . . . . ?
C21 C2 C3 N4 -177.7(11) . . . . ?
C2 C3 N4 C5 2.3(16) . . . . ?
C3 N4 C5 C6 -4.7(17) . . . . ?
C2 N1 C6 C5 -1.8(16) . . . . ?
Au N1 C6 C5 173.2(8) . . . . ?
C2 N1 C6 C61 -179.7(10) . . . . ?
Au N1 C6 C61 -4.6(12) . . . . ?
N4 C5 C6 N1 4.4(17) . . . . ?
N4 C5 C6 C61 -178.1(11) . . . . ?
N1 C2 C21 C26 177.7(11) . . . . ?
C3 C2 C21 C26 -4(2) . . . . ?
N1 C2 C21 C22 -5.4(15) . . . . ?
C3 C2 C21 C22 172.4(11) . . . . ?
C26 C21 C22 C23 -2.8(17) . . . . ?
C2 C21 C22 C23 -179.7(10) . . . . ?
C26 C21 C22 Au -178.0(9) . . . . ?
C2 C21 C22 Au 5.1(13) . . . . ?
C21 C22 C23 C24 4.5(17) . . . . ?
Au C22 C23 C24 178.4(9) . . . . ?
C22 C23 C24 C25 -5.1(19) . . . . ?
C22 C23 C24 C27 177.0(11) . . . . ?
C23 C24 C25 C26 4.0(19) . . . . ?
C27 C24 C25 C26 -178.0(11) . . . . ?
C22 C21 C26 C25 2.0(18) . . . . ?
C2 C21 C26 C25 178.8(11) . . . . ?
C24 C25 C26 C21 -3(2) . . . . ?
C25 C24 C27 C30A -126.4(19) . . . . ?
C23 C24 C27 C30A 51(2) . . . . ?
C25 C24 C27 C29 56.8(19) . . . . ?
C23 C24 C27 C29 -125.4(17) . . . . ?
C25 C24 C27 C29A 110(2) . . . . ?
C23 C24 C27 C29A -72(2) . . . . ?
C25 C24 C27 C30 -64.0(19) . . . . ?
C23 C24 C27 C30 113.8(17) . . . . ?
C25 C24 C27 C28A -7(2) . . . . ?
C23 C24 C27 C28A 171.1(17) . . . . ?
C25 C24 C27 C28 179.8(16) . . . . ?
C23 C24 C27 C28 -2(2) . . . . ?
N1 C6 C61 C66 -177.7(10) . . . . ?
C5 C6 C61 C66 5(2) . . . . ?
N1 C6 C61 C62 0.2(15) . . . . ?
C5 C6 C61 C62 -177.3(11) . . . . ?
C66 C61 C62 C63 3.9(16) . . . . ?
C6 C61 C62 C63 -174.2(9) . . . . ?
C66 C61 C62 Au -178.0(8) . . . . ?
C6 C61 C62 Au 3.9(12) . . . . ?
C61 C62 C63 C64 0.8(16) . . . . ?
Au C62 C63 C64 -176.8(8) . . . . ?
C62 C63 C64 C65 -4.7(17) . . . . ?
C62 C63 C64 C67 171.8(10) . . . . ?
C63 C64 C65 C66 3.9(18) . . . . ?
C67 C64 C65 C66 -172.8(10) . . . . ?
C62 C61 C66 C65 -4.7(17) . . . . ?
C6 C61 C66 C65 173.2(11) . . . . ?
C64 C65 C66 C61 0.8(18) . . . . ?
C65 C64 C67 C70 -60.5(14) . . . . ?
C63 C64 C67 C70 123.0(13) . . . . ?
C65 C64 C67 C68 65.6(14) . . . . ?
C63 C64 C67 C68 -111.0(13) . . . . ?
C65 C64 C67 C69 177.1(11) . . . . ?
C63 C64 C67 C69 0.6(15) . . . . ?
N8 C7 N7 C71 -175.7(10) . . . . ?
Au C7 N7 C71 9.4(19) . . . . ?
C7 N7 C71 C76 -32.0(18) . . . . ?
C7 N7 C71 C77 90.8(15) . . . . ?
C7 N7 C71 C72 -151.0(12) . . . . ?
N7 C71 C72 C73 -176.1(9) . . . . ?
C76 C71 C72 C73 61.6(12) . . . . ?
C77 C71 C72 C73 -58.5(12) . . . . ?
C71 C72 C73 C79 59.6(12) . . . . ?
C71 C72 C73 C74 -60.8(13) . . . . ?
C79 C73 C74 C75 -56.3(14) . . . . ?
C72 C73 C74 C75 63.1(15) . . . . ?
C73 C74 C75 C80 57.6(14) . . . . ?
C73 C74 C75 C76 -63.2(15) . . . . ?
N7 C71 C76 C75 178.8(11) . . . . ?
C77 C71 C76 C75 56.4(14) . . . . ?
C72 C71 C76 C75 -63.8(14) . . . . ?
C80 C75 C76 C71 -57.5(15) . . . . ?
C74 C75 C76 C71 63.4(15) . . . . ?
N7 C71 C77 C78 175.6(9) . . . . ?
C76 C71 C77 C78 -59.2(13) . . . . ?
C72 C71 C77 C78 60.0(12) . . . . ?
C71 C77 C78 C80 60.4(14) . . . . ?
C71 C77 C78 C79 -60.5(13) . . . . ?
C74 C73 C79 C78 56.8(12) . . . . ?
C72 C73 C79 C78 -62.0(12) . . . . ?
C80 C78 C79 C73 -58.3(12) . . . . ?
C77 C78 C79 C73 61.7(13) . . . . ?
C74 C75 C80 C78 -58.6(14) . . . . ?
C76 C75 C80 C78 58.9(15) . . . . ?
C79 C78 C80 C75 59.1(14) . . . . ?
C77 C78 C80 C75 -60.0(14) . . . . ?
N7 C7 N8 C81 2.6(18) . . . . ?
Au C7 N8 C81 178.2(8) . . . . ?
C7 N8 C81 C82 71.1(15) . . . . ?
C7 N8 C81 C86 -114.5(13) . . . . ?
C86 C81 C82 C83 1.0(18) . . . . ?
N8 C81 C82 C83 175.0(10) . . . . ?
C86 C81 C82 C821 -176.0(11) . . . . ?
N8 C81 C82 C821 -2.0(17) . . . . ?
C81 C82 C83 C84 -0.6(17) . . . . ?
C821 C82 C83 C84 176.6(11) . . . . ?
C82 C83 C84 C85 0.8(17) . . . . ?
C83 C84 C85 C86 -1.6(18) . . . . ?
C82 C81 C86 C85 -1.7(17) . . . . ?
N8 C81 C86 C85 -175.9(9) . . . . ?
C82 C81 C86 C861 176.6(11) . . . . ?
N8 C81 C86 C861 2.4(16) . . . . ?
C84 C85 C86 C81 2.0(17) . . . . ?
C84 C85 C86 C861 -176.4(11) . . . . ?
F6B Sb F1 F6A 54(3) . . . . ?
F4 Sb F1 F6A 135(3) . . . . ?
F9B Sb F1 F6A -44(3) . . . . ?
F9A Sb F1 F6A -101(3) . . . . ?
F3 Sb F1 F6A 170(3) . . . . ?
F8 Sb F1 F6A -11(3) . . . . ?
F7 Sb F1 F6A 23(4) . . . . ?
F5 Sb F1 F6A 87(3) . . . . ?
F10 Sb F1 F6A -128(3) . . . . ?
F6B Sb F3 F4 46.7(18) . . . . ?
F1 Sb F3 F4 -49.4(17) . . . . ?
F9B Sb F3 F4 -153.7(17) . . . . ?
F9A Sb F3 F4 -137.1(17) . . . . ?
F2 Sb F3 F4 136.3(16) . . . . ?
F8 Sb F3 F4 137(6) . . . . ?
F7 Sb F3 F4 42(4) . . . . ?
F5 Sb F3 F4 53.1(16) . . . . ?
F6A Sb F3 F4 -45.3(19) . . . . ?
F10 Sb F3 F4 -129.6(18) . . . . ?
F6B Sb F4 F3 -138.7(16) . . . . ?
F1 Sb F4 F3 121.9(18) . . . . ?
F9B Sb F4 F3 125(3) . . . . ?
F9A Sb F4 F3 50.9(18) . . . . ?
F2 Sb F4 F3 -48.4(16) . . . . ?
F8 Sb F4 F3 -166.7(19) . . . . ?
F7 Sb F4 F3 -157(2) . . . . ?
F5 Sb F4 F3 -114.5(17) . . . . ?
F6A Sb F4 F3 138.1(17) . . . . ?
F10 Sb F4 F3 43.0(15) . . . . ?
Sb F5 F6B F7 -24(19) . . . . ?
F1 Sb F6B F7 -83(4) . . . . ?
F4 Sb F6B F7 -145(4) . . . . ?
F9B Sb F6B F7 17(4) . . . . ?
F9A Sb F6B F7 14(6) . . . . ?
F3 Sb F6B F7 -175(4) . . . . ?
F2 Sb F6B F7 102(4) . . . . ?
F8 Sb F6B F7 18(4) . . . . ?
F5 Sb F6B F7 173(5) . . . . ?
F6A Sb F6B F7 -64(4) . . . . ?
F1 Sb F6B F5 103.9(18) . . . . ?
F4 Sb F6B F5 41.6(19) . . . . ?
F9B Sb F6B F5 -156.7(17) . . . . ?
F9A Sb F6B F5 -159(2) . . . . ?
F3 Sb F6B F5 12(2) . . . . ?
F2 Sb F6B F5 -71.8(17) . . . . ?
F8 Sb F6B F5 -156(2) . . . . ?
F7 Sb F6B F5 -173(5) . . . . ?
F6A Sb F6B F5 122.6(19) . . . . ?
F5 F6B F7 F8 -12(26) . . . . ?
Sb F6B F7 F8 -36(8) . . . . ?
F5 F6B F7 Sb 24(19) . . . . ?
F6B F7 F8 F9B 59(13) . . . . ?
Sb F7 F8 F9B 25(7) . . . . ?
F6B F7 F8 Sb 34(8) . . . . ?
F6B Sb F9A F10 -174(2) . . . . ?
F1 Sb F9A F10 -75(2) . . . . ?
F4 Sb F9A F10 -17(3) . . . . ?
F9B Sb F9A F10 -177(3) . . . . ?
F3 Sb F9A F10 14(2) . . . . ?
F2 Sb F9A F10 98(2) . . . . ?
F8 Sb F9A F10 -177(2) . . . . ?
F7 Sb F9A F10 -165(3) . . . . ?
F5 Sb F9A F10 67(5) . . . . ?
F6A Sb F9A F10 -98(2) . . . . ?
F7 F8 F9B Sb -26(8) . . . . ?
F6B Sb F9B F8 1(2) . . . . ?
F1 Sb F9B F8 98(2) . . . . ?
F4 Sb F9B F8 95(4) . . . . ?
F9A Sb F9B F8 -180(2) . . . . ?
F3 Sb F9B F8 -160(2) . . . . ?
F2 Sb F9B F8 -91(2) . . . . ?
F7 Sb F9B F8 11(3) . . . . ?
F5 Sb F9B F8 -14(3) . . . . ?
F6A Sb F9B F8 83(2) . . . . ?
F10 Sb F9B F8 179(2) . . . . ?
C105 C101 C102 C103 -11(6) . . . . ?
C106 C101 C102 C103 0(11) . . . . ?
C106 C101 C102 C105 10(6) . . . . ?
C103 C101 C102 C105 11(6) . . . . ?
C101 C102 C103 C104 3(7) . . . . ?
C105 C102 C103 C104 -5(4) . . . . ?
C101 C102 C103 C105 7(4) . . . . ?
C105 C102 C103 C101 -7(4) . . . . ?
C105 C101 C103 C102 169(6) . . . . ?
C106 C101 C103 C102 180(6) . . . . ?
C102 C101 C103 C104 -178(5) . . . . ?
C105 C101 C103 C104 -9(3) . . . . ?
C106 C101 C103 C104 2(3) . . . . ?
C102 C101 C103 C105 -169(6) . . . . ?
C106 C101 C103 C105 11(3) . . . . ?
C102 C103 C104 C106 176(6) . . . 2_567 ?
C105 C103 C104 C106 171(8) . . . 2_567 ?
C101 C103 C104 C106 178(7) . . . 2_567 ?
C102 C103 C104 C105 -22(10) . . . 2_567 ?
C105 C103 C104 C105 -27(8) . . . 2_567 ?
C101 C103 C104 C105 -20(8) . . . 2_567 ?
C102 C103 C104 C105 5(4) . . . . ?
C101 C103 C104 C105 7(3) . . . . ?
C102 C101 C105 C106 173(4) . . . . ?
C103 C101 C105 C106 167(3) . . . . ?
C102 C101 C105 C104 163(5) . . . 2_567 ?
C106 C101 C105 C104 -10(5) . . . 2_567 ?
C103 C101 C105 C104 157(6) . . . 2_567 ?
C102 C101 C105 C104 15(6) . . . . ?
C106 C101 C105 C104 -158(6) . . . . ?
C103 C101 C105 C104 9(3) . . . . ?
C102 C101 C105 C105 56(14) . . . 2_567 ?
C106 C101 C105 C105 -117(14) . . . 2_567 ?
C103 C101 C105 C105 50(13) . . . 2_567 ?
C106 C101 C105 C102 -173(4) . . . . ?
C103 C101 C105 C102 -6(4) . . . . ?
C102 C101 C105 C103 6(4) . . . . ?
C106 C101 C105 C103 -167(3) . . . . ?
C106 C104 C105 C106 57(14) 2_567 . . . ?
C105 C104 C105 C106 36(11) 2_567 . . . ?
C103 C104 C105 C106 -130(13) . . . . ?
C106 C104 C105 C104 21(6) 2_567 . . 2_567 ?
C105 C104 C105 C104 0.003(6) 2_567 . . 2_567 ?
C103 C104 C105 C104 -166(4) . . . 2_567 ?
C106 C104 C105 C101 175(5) 2_567 . . . ?
C105 C104 C105 C101 154(7) 2_567 . . . ?
C103 C104 C105 C101 -12(5) . . . . ?
C106 C104 C105 C105 21(6) 2_567 . . 2_567 ?
C103 C104 C105 C105 -166(4) . . . 2_567 ?
C106 C104 C105 C102 -176(4) 2_567 . . . ?
C105 C104 C105 C102 163(4) 2_567 . . . ?
C103 C104 C105 C102 -3(2) . . . . ?
C106 C104 C105 C103 -173(6) 2_567 . . . ?
C105 C104 C105 C103 166(4) 2_567 . . . ?
C101 C102 C105 C106 -7(5) . . . . ?
C103 C102 C105 C106 163(5) . . . . ?
C101 C102 C105 C104 -46(14) . . . 2_567 ?
C103 C102 C105 C104 125(15) . . . 2_567 ?
C103 C102 C105 C101 170(6) . . . . ?
C101 C102 C105 C104 -167(5) . . . . ?
C103 C102 C105 C104 3(3) . . . . ?
C101 C102 C105 C105 -153(8) . . . 2_567 ?
C103 C102 C105 C105 17(5) . . . 2_567 ?
C101 C102 C105 C103 -170(6) . . . . ?
C102 C103 C105 C106 -29(8) . . . . ?
C104 C103 C105 C106 146(9) . . . . ?
C101 C103 C105 C106 -23(6) . . . . ?
C102 C103 C105 C104 -147(9) . . . 2_567 ?
C104 C103 C105 C104 28(9) . . . 2_567 ?
C101 C103 C105 C104 -141(10) . . . 2_567 ?
C102 C103 C105 C101 -6(4) . . . . ?
C104 C103 C105 C101 169(4) . . . . ?
C102 C103 C105 C104 -175(4) . . . . ?
C101 C103 C105 C104 -169(4) . . . . ?
C102 C103 C105 C105 -166(4) . . . 2_567 ?
C104 C103 C105 C105 10(3) . . . 2_567 ?
C101 C103 C105 C105 -159(6) . . . 2_567 ?
C104 C103 C105 C102 175(4) . . . . ?
C101 C103 C105 C102 6(4) . . . . ?
C101 C105 C106 C104 -170(5) . . . 2_567 ?
C104 C105 C106 C104 -44(13) . . . 2_567 ?
C105 C105 C106 C104 -17(5) 2_567 . . 2_567 ?
C102 C105 C106 C104 -166(4) . . . 2_567 ?
C103 C105 C106 C104 -147(8) . . . 2_567 ?
C104 C105 C106 C101 170(5) 2_567 . . . ?
C104 C105 C106 C101 126(13) . . . . ?
C105 C105 C106 C101 153(7) 2_567 . . . ?
C102 C105 C106 C101 5(3) . . . . ?
C103 C105 C106 C101 23(6) . . . . ?
C102 C101 C106 C104 -4(11) . . . 2_567 ?
C105 C101 C106 C104 10(5) . . . 2_567 ?
C103 C101 C106 C104 -4(5) . . . 2_567 ?
C102 C101 C106 C105 -14(8) . . . . ?
C103 C101 C106 C105 -14(4) . . . . ?
C96 C91 C92 C93 2(2) . . . . ?
C97 C91 C92 C93 -178.8(14) . . . . ?
C91 C92 C93 C94 -2(2) . . . . ?
C92 C93 C94 C95 0(2) . . . . ?
C93 C94 C95 C96 2(2) . . . . ?
C92 C91 C96 C95 0(2) . . . . ?
C97 C91 C96 C95 -179.1(13) . . . . ?
C94 C95 C96 C91 -2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 F10 0.93 2.48 3.19(3) 133.4 2_766
C5 H5 F9A 0.93 2.61 3.24(2) 124.9 .
C5 H5 F9B 0.93 2.38 3.29(2) 166.7 .
N8 H8 N4 0.86 2.18 3.008(13) 160.7 2_666

_refine_diff_density_max         2.371
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.211


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    ', Light-sensitive'
####################################################################### 
# 
# 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_benoit5a
_database_code_depnum_ccdc_archive 'CCDC 1561651'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Complex3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
"Au {2,6-(4'tBu-C6H3)2-Pyrazine} {C(O)NH-(2,6-Me2-C6H3)}"
_chemical_formula_moiety         'C33 H36 Au N3 O'
_chemical_formula_sum            'C33 H36 Au N3 O'
_chemical_formula_weight         687.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6774(2)
_cell_length_b                   13.1630(4)
_cell_length_c                   14.8200(3)
_cell_angle_alpha                86.993(2)
_cell_angle_beta                 77.343(2)
_cell_angle_gamma                73.665(2)
_cell_volume                     1402.23(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    14604
_cell_measurement_theta_min      3.5080
_cell_measurement_theta_max      32.5060

_exptl_crystal_description       'square prism'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.59499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            28593
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.533
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8175
_reflns_number_gt                7525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8175
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0384
_refine_ls_wR_factor_gt          0.0375
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.71128(2) 0.44689(2) 0.10383(2) 0.01592(2) Uani 1 1 d . . . . .
N1 N 0.7593(2) 0.55941(12) 0.00919(11) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.7707(2) 0.53958(15) -0.08053(13) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.8091(3) 0.61746(16) -0.14356(14) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.8170 0.6070 -0.2061 0.027 Uiso 1 1 calc R U . . .
N4 N 0.8345(2) 0.70624(14) -0.11653(12) 0.0233(4) Uani 1 1 d . . . . .
C5 C 0.8201(3) 0.72171(16) -0.02648(14) 0.0229(4) Uani 1 1 d . . . . .
H5 H 0.8370 0.7839 -0.0076 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7807(2) 0.64774(15) 0.04023(13) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.7493(3) 0.43564(16) -0.09696(13) 0.0199(4) Uani 1 1 d . . . . .
C22 C 0.7282(2) 0.36823(15) -0.01846(13) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.7302(3) 0.26496(16) -0.03630(13) 0.0203(4) Uani 1 1 d . . . . .
H23 H 0.7185 0.2191 0.0132 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7493(3) 0.22708(16) -0.12598(14) 0.0209(4) Uani 1 1 d . . . . .
C25 C 0.7570(3) 0.29797(17) -0.19875(14) 0.0239(4) Uani 1 1 d . . . . .
H25 H 0.7622 0.2756 -0.2580 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7571(3) 0.40067(16) -0.18497(14) 0.0232(4) Uani 1 1 d . . . . .
H26 H 0.7624 0.4467 -0.2347 0.028 Uiso 1 1 calc R U . . .
C241 C 0.7722(3) 0.10972(16) -0.14191(14) 0.0238(4) Uani 1 1 d . . . . .
C242 C 0.9613(3) 0.04701(18) -0.12277(18) 0.0351(5) Uani 1 1 d . . . . .
H24A H 0.9792 -0.0271 -0.1323 0.053 Uiso 1 1 calc R U . . .
H24B H 1.0580 0.0697 -0.1640 0.053 Uiso 1 1 calc R U . . .
H24C H 0.9649 0.0592 -0.0600 0.053 Uiso 1 1 calc R U . . .
C243 C 0.6193(3) 0.07189(19) -0.07585(16) 0.0343(5) Uani 1 1 d . . . . .
H24D H 0.6366 -0.0018 -0.0871 0.051 Uiso 1 1 calc R U . . .
H24E H 0.6257 0.0818 -0.0131 0.051 Uiso 1 1 calc R U . . .
H24F H 0.5000 0.1121 -0.0861 0.051 Uiso 1 1 calc R U . . .
C244 C 0.7675(3) 0.08498(19) -0.24097(15) 0.0336(5) Uani 1 1 d . . . . .
H24G H 0.7824 0.0106 -0.2472 0.050 Uiso 1 1 calc R U . . .
H24H H 0.6505 0.1244 -0.2545 0.050 Uiso 1 1 calc R U . . .
H24I H 0.8665 0.1045 -0.2833 0.050 Uiso 1 1 calc R U . . .
C61 C 0.7588(2) 0.65150(15) 0.14055(13) 0.0197(4) Uani 1 1 d . . . . .
C62 C 0.7193(3) 0.56273(15) 0.19138(13) 0.0192(4) Uani 1 1 d . . . . .
C63 C 0.6888(3) 0.56841(15) 0.28738(13) 0.0205(4) Uani 1 1 d . . . . .
H63 H 0.6631 0.5114 0.3220 0.025 Uiso 1 1 calc R U . . .
C64 C 0.6954(3) 0.65720(16) 0.33380(14) 0.0216(4) Uani 1 1 d . . . . .
C65 C 0.7406(3) 0.74047(16) 0.28108(14) 0.0240(4) Uani 1 1 d . . . . .
H65 H 0.7503 0.7987 0.3105 0.029 Uiso 1 1 calc R U . . .
C66 C 0.7712(3) 0.73788(16) 0.18563(14) 0.0234(4) Uani 1 1 d . . . . .
H66 H 0.8004 0.7945 0.1515 0.028 Uiso 1 1 calc R U . . .
C641 C 0.6522(3) 0.65984(17) 0.44000(14) 0.0270(4) Uani 1 1 d . . . . .
C642 C 0.4558(3) 0.64751(19) 0.47566(16) 0.0350(5) Uani 1 1 d . . . . .
H64A H 0.4486 0.5825 0.4522 0.052 Uiso 1 1 calc R U . . .
H64B H 0.4290 0.6463 0.5420 0.052 Uiso 1 1 calc R U . . .
H64C H 0.3670 0.7060 0.4550 0.052 Uiso 1 1 calc R U . . .
C643 C 0.7944(3) 0.5694(2) 0.47492(16) 0.0378(6) Uani 1 1 d . . . . .
H64D H 0.7922 0.5033 0.4514 0.057 Uiso 1 1 calc R U . . .
H64E H 0.9161 0.5792 0.4540 0.057 Uiso 1 1 calc R U . . .
H64F H 0.7644 0.5689 0.5413 0.057 Uiso 1 1 calc R U . . .
C644 C 0.6591(4) 0.76349(19) 0.47839(16) 0.0378(6) Uani 1 1 d . . . . .
H64G H 0.5704 0.8215 0.4571 0.057 Uiso 1 1 calc R U . . .
H64H H 0.6297 0.7620 0.5448 0.057 Uiso 1 1 calc R U . . .
H64I H 0.7814 0.7723 0.4575 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6503(3) 0.34289(15) 0.20300(13) 0.0175(4) Uani 1 1 d . . . . .
O7 O 0.49395(19) 0.35760(12) 0.25080(10) 0.0266(3) Uani 1 1 d . . . . .
N70 N 0.7929(2) 0.25730(13) 0.21434(11) 0.0191(3) Uani 1 1 d . . . . .
H70 H 0.8980 0.2482 0.1760 0.023 Uiso 1 1 calc R U . . .
C71 C 0.7767(3) 0.18159(15) 0.28689(13) 0.0191(4) Uani 1 1 d . . . . .
C72 C 0.6643(3) 0.11429(16) 0.28662(14) 0.0229(4) Uani 1 1 d . . . . .
C73 C 0.6549(3) 0.04099(17) 0.35755(15) 0.0303(5) Uani 1 1 d . . . . .
H73 H 0.5790 -0.0034 0.3593 0.036 Uiso 1 1 calc R U . . .
C74 C 0.7561(3) 0.03291(18) 0.42522(15) 0.0331(5) Uani 1 1 d . . . . .
H74 H 0.7496 -0.0173 0.4714 0.040 Uiso 1 1 calc R U . . .
C75 C 0.8673(3) 0.09972(18) 0.42419(15) 0.0312(5) Uani 1 1 d . . . . .
H75 H 0.9346 0.0942 0.4702 0.037 Uiso 1 1 calc R U . . .
C76 C 0.8795(3) 0.17486(16) 0.35539(14) 0.0240(4) Uani 1 1 d . . . . .
C721 C 0.5600(3) 0.11798(18) 0.21181(16) 0.0307(5) Uani 1 1 d . . . . .
H72A H 0.5195 0.0551 0.2137 0.046 Uiso 1 1 calc R U . . .
H72B H 0.6395 0.1223 0.1528 0.046 Uiso 1 1 calc R U . . .
H72C H 0.4538 0.1790 0.2209 0.046 Uiso 1 1 calc R U . . .
C761 C 0.9985(3) 0.2479(2) 0.35553(16) 0.0333(5) Uani 1 1 d . . . . .
H76A H 1.0375 0.2422 0.4133 0.050 Uiso 1 1 calc R U . . .
H76B H 0.9283 0.3194 0.3476 0.050 Uiso 1 1 calc R U . . .
H76C H 1.1056 0.2287 0.3057 0.050 Uiso 1 1 calc R U . . .


_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
Au C7 2.0251(18) . ?
Au N1 2.0396(15) . ?
Au C62 2.0756(19) . ?
Au C22 2.0957(19) . ?
N1 C6 1.337(2) . ?
N1 C2 1.348(2) . ?
C2 C3 1.400(3) . ?
C2 C21 1.462(3) . ?
C3 N4 1.333(3) . ?
C3 H3 0.9300 . ?
N4 C5 1.336(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9300 . ?
C6 C61 1.461(3) . ?
C21 C26 1.389(3) . ?
C21 C22 1.434(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.407(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(3) . ?
C24 C241 1.530(3) . ?
C25 C26 1.378(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C241 C244 1.531(3) . ?
C241 C242 1.533(3) . ?
C241 C243 1.536(3) . ?
C242 H24A 0.9600 . ?
C242 H24B 0.9600 . ?
C242 H24C 0.9600 . ?
C243 H24D 0.9600 . ?
C243 H24E 0.9600 . ?
C243 H24F 0.9600 . ?
C244 H24G 0.9600 . ?
C244 H24H 0.9600 . ?
C244 H24I 0.9600 . ?
C61 C66 1.385(3) . ?
C61 C62 1.425(3) . ?
C62 C63 1.393(3) . ?
C63 C64 1.405(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.392(3) . ?
C64 C641 1.536(3) . ?
C65 C66 1.383(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C641 C644 1.524(3) . ?
C641 C643 1.526(3) . ?
C641 C642 1.536(3) . ?
C642 H64A 0.9600 . ?
C642 H64B 0.9600 . ?
C642 H64C 0.9600 . ?
C643 H64D 0.9600 . ?
C643 H64E 0.9600 . ?
C643 H64F 0.9600 . ?
C644 H64G 0.9600 . ?
C644 H64H 0.9600 . ?
C644 H64I 0.9600 . ?
C7 O7 1.221(2) . ?
C7 N70 1.365(2) . ?
N70 C71 1.436(2) . ?
N70 H70 0.8600 . ?
C71 C72 1.401(3) . ?
C71 C76 1.402(3) . ?
C72 C73 1.393(3) . ?
C72 C721 1.495(3) . ?
C73 C74 1.380(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.385(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.390(3) . ?
C75 H75 0.9300 . ?
C76 C761 1.501(3) . ?
C721 H72A 0.9600 . ?
C721 H72B 0.9600 . ?
C721 H72C 0.9600 . ?
C761 H76A 0.9600 . ?
C761 H76B 0.9600 . ?
C761 H76C 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
C7 Au N1 176.18(7) . . ?
C7 Au C62 97.15(7) . . ?
N1 Au C62 80.21(7) . . ?
C7 Au C22 102.83(7) . . ?
N1 Au C22 79.86(7) . . ?
C62 Au C22 160.01(7) . . ?
C6 N1 C2 124.13(16) . . ?
C6 N1 Au 117.60(13) . . ?
C2 N1 Au 118.26(13) . . ?
N1 C2 C3 116.49(18) . . ?
N1 C2 C21 113.54(16) . . ?
C3 C2 C21 129.90(18) . . ?
N4 C3 C2 121.85(19) . . ?
N4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 N4 C5 118.86(17) . . ?
N4 C5 C6 122.30(19) . . ?
N4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
N1 C6 C5 116.35(18) . . ?
N1 C6 C61 113.85(16) . . ?
C5 C6 C61 129.80(18) . . ?
C26 C21 C22 120.74(18) . . ?
C26 C21 C2 122.09(17) . . ?
C22 C21 C2 117.10(17) . . ?
C23 C22 C21 116.66(18) . . ?
C23 C22 Au 132.27(14) . . ?
C21 C22 Au 111.01(14) . . ?
C22 C23 C24 122.80(18) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 117.98(18) . . ?
C25 C24 C241 121.91(18) . . ?
C23 C24 C241 120.01(17) . . ?
C26 C25 C24 121.44(19) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 120.13(18) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C24 C241 C244 112.90(18) . . ?
C24 C241 C242 107.75(16) . . ?
C244 C241 C242 108.26(18) . . ?
C24 C241 C243 111.01(17) . . ?
C244 C241 C243 108.05(17) . . ?
C242 C241 C243 108.77(18) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C66 C61 C62 120.69(18) . . ?
C66 C61 C6 122.19(18) . . ?
C62 C61 C6 117.11(17) . . ?
C63 C62 C61 117.25(18) . . ?
C63 C62 Au 131.56(15) . . ?
C61 C62 Au 111.17(13) . . ?
C62 C63 C64 122.39(18) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 118.25(18) . . ?
C65 C64 C641 122.23(18) . . ?
C63 C64 C641 119.51(18) . . ?
C66 C65 C64 120.99(19) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C61 120.36(18) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C644 C641 C643 108.21(19) . . ?
C644 C641 C64 112.33(18) . . ?
C643 C641 C64 109.29(18) . . ?
C644 C641 C642 108.17(19) . . ?
C643 C641 C642 110.14(19) . . ?
C64 C641 C642 108.69(17) . . ?
C641 C642 H64A 109.5 . . ?
C641 C642 H64B 109.5 . . ?
H64A C642 H64B 109.5 . . ?
C641 C642 H64C 109.5 . . ?
H64A C642 H64C 109.5 . . ?
H64B C642 H64C 109.5 . . ?
C641 C643 H64D 109.5 . . ?
C641 C643 H64E 109.5 . . ?
H64D C643 H64E 109.5 . . ?
C641 C643 H64F 109.5 . . ?
H64D C643 H64F 109.5 . . ?
H64E C643 H64F 109.5 . . ?
C641 C644 H64G 109.5 . . ?
C641 C644 H64H 109.5 . . ?
H64G C644 H64H 109.5 . . ?
C641 C644 H64I 109.5 . . ?
H64G C644 H64I 109.5 . . ?
H64H C644 H64I 109.5 . . ?
O7 C7 N70 122.19(17) . . ?
O7 C7 Au 121.16(14) . . ?
N70 C7 Au 116.64(13) . . ?
C7 N70 C71 123.43(15) . . ?
C7 N70 H70 118.3 . . ?
C71 N70 H70 118.3 . . ?
C72 C71 C76 121.38(18) . . ?
C72 C71 N70 120.00(17) . . ?
C76 C71 N70 118.59(17) . . ?
C73 C72 C71 118.04(19) . . ?
C73 C72 C721 120.18(19) . . ?
C71 C72 C721 121.77(18) . . ?
C74 C73 C72 121.3(2) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 119.9(2) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C74 C75 C76 120.9(2) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C71 118.49(19) . . ?
C75 C76 C761 120.51(19) . . ?
C71 C76 C761 120.99(18) . . ?
C72 C721 H72A 109.5 . . ?
C72 C721 H72B 109.5 . . ?
H72A C721 H72B 109.5 . . ?
C72 C721 H72C 109.5 . . ?
H72A C721 H72C 109.5 . . ?
H72B C721 H72C 109.5 . . ?
C76 C761 H76A 109.5 . . ?
C76 C761 H76B 109.5 . . ?
H76A C761 H76B 109.5 . . ?
C76 C761 H76C 109.5 . . ?
H76A C761 H76C 109.5 . . ?
H76B C761 H76C 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
C6 N1 C2 C3 0.6(3) . . . . ?
Au N1 C2 C3 -178.24(13) . . . . ?
C6 N1 C2 C21 177.76(16) . . . . ?
Au N1 C2 C21 -1.1(2) . . . . ?
N1 C2 C3 N4 0.5(3) . . . . ?
C21 C2 C3 N4 -176.13(18) . . . . ?
C2 C3 N4 C5 -1.0(3) . . . . ?
C3 N4 C5 C6 0.5(3) . . . . ?
C2 N1 C6 C5 -1.1(3) . . . . ?
Au N1 C6 C5 177.75(13) . . . . ?
C2 N1 C6 C61 178.97(16) . . . . ?
Au N1 C6 C61 -2.2(2) . . . . ?
N4 C5 C6 N1 0.5(3) . . . . ?
N4 C5 C6 C61 -179.51(18) . . . . ?
N1 C2 C21 C26 -179.90(17) . . . . ?
C3 C2 C21 C26 -3.2(3) . . . . ?
N1 C2 C21 C22 -2.8(2) . . . . ?
C3 C2 C21 C22 173.96(19) . . . . ?
C26 C21 C22 C23 4.6(3) . . . . ?
C2 C21 C22 C23 -172.54(16) . . . . ?
C26 C21 C22 Au -177.84(14) . . . . ?
C2 C21 C22 Au 5.0(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
Au C22 C23 C24 -177.69(14) . . . . ?
C22 C23 C24 C25 -3.3(3) . . . . ?
C22 C23 C24 C241 173.16(17) . . . . ?
C23 C24 C25 C26 3.7(3) . . . . ?
C241 C24 C25 C26 -172.62(18) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C22 C21 C26 C25 -4.3(3) . . . . ?
C2 C21 C26 C25 172.74(18) . . . . ?
C25 C24 C241 C244 -10.6(3) . . . . ?
C23 C24 C241 C244 173.08(18) . . . . ?
C25 C24 C241 C242 108.9(2) . . . . ?
C23 C24 C241 C242 -67.4(2) . . . . ?
C25 C24 C241 C243 -132.1(2) . . . . ?
C23 C24 C241 C243 51.6(2) . . . . ?
N1 C6 C61 C66 -178.31(17) . . . . ?
C5 C6 C61 C66 1.7(3) . . . . ?
N1 C6 C61 C62 0.3(2) . . . . ?
C5 C6 C61 C62 -179.65(19) . . . . ?
C66 C61 C62 C63 1.9(3) . . . . ?
C6 C61 C62 C63 -176.74(16) . . . . ?
C66 C61 C62 Au -179.75(14) . . . . ?
C6 C61 C62 Au 1.6(2) . . . . ?
C61 C62 C63 C64 0.1(3) . . . . ?
Au C62 C63 C64 -177.84(14) . . . . ?
C62 C63 C64 C65 -2.2(3) . . . . ?
C62 C63 C64 C641 177.44(18) . . . . ?
C63 C64 C65 C66 2.4(3) . . . . ?
C641 C64 C65 C66 -177.26(19) . . . . ?
C64 C65 C66 C61 -0.5(3) . . . . ?
C62 C61 C66 C65 -1.7(3) . . . . ?
C6 C61 C66 C65 176.81(18) . . . . ?
C65 C64 C641 C644 1.8(3) . . . . ?
C63 C64 C641 C644 -177.89(19) . . . . ?
C65 C64 C641 C643 -118.3(2) . . . . ?
C63 C64 C641 C643 62.0(2) . . . . ?
C65 C64 C641 C642 121.4(2) . . . . ?
C63 C64 C641 C642 -58.2(2) . . . . ?
O7 C7 N70 C71 -4.7(3) . . . . ?
Au C7 N70 C71 174.21(14) . . . . ?
C7 N70 C71 C72 68.1(3) . . . . ?
C7 N70 C71 C76 -113.8(2) . . . . ?
C76 C71 C72 C73 1.0(3) . . . . ?
N70 C71 C72 C73 179.02(18) . . . . ?
C76 C71 C72 C721 -177.55(19) . . . . ?
N70 C71 C72 C721 0.5(3) . . . . ?
C71 C72 C73 C74 -1.4(3) . . . . ?
C721 C72 C73 C74 177.2(2) . . . . ?
C72 C73 C74 C75 1.1(3) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C74 C75 C76 C71 0.0(3) . . . . ?
C74 C75 C76 C761 179.2(2) . . . . ?
C72 C71 C76 C75 -0.3(3) . . . . ?
N70 C71 C76 C75 -178.38(18) . . . . ?
C72 C71 C76 C761 -179.52(19) . . . . ?
N70 C71 C76 C761 2.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N70 H70 N4 0.86 2.28 3.065(2) 151.9 2_765

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Petrol '
_chemical_properties_physical    ', Light-sensitive'
