# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1a

_audit_creation_date             2012-11-01T15:34:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 Au1 Cl1 N1 O1'
_chemical_formula_sum            'C12 H15 Au1 Cl1 N1 O1'
_chemical_formula_weight         421.67

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   15.307(3)
_cell_length_b                   5.912(2)
_cell_length_c                   15.3931(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.796(12)
_cell_angle_gamma                90
_cell_volume                     1333.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      9.29
_cell_measurement_theta_max      13.83
_cell_measurement_temperature    296
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    22.406
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_absorpt_correction_T_min  0.0719
_exptl_absorpt_correction_T_max  0.5410

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           ?
_diffrn_ambient_temperature      296
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       ω
_diffrn_reflns_number            3221
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_full        70.07
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        1.00
#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             2383
_reflns_number_gt                1942
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0932
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.176
_refine_ls_number_reflns         2383
_refine_ls_number_parameters     165
_refine_ls_number_restraints     58
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+5.0376P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00197(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1992)
;
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_reduction        
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 -0.1122(6) 0.3722(15) 0.0317(6) 0.0588(19) Uani d . 1 . . C
C2 0.0512(5) 0.3430(14) 0.1332(5) 0.0573(19) Uani d . 1 . . C
C3 0.0856(6) 0.5067(15) 0.1985(6) 0.060(2) Uani d . 1 . . C
H3 0.0506 0.6319 0.2036 0.072 Uiso calc R 1 . . H
C4 0.1724(6) 0.4805(16) 0.2557(6) 0.062(2) Uani d . 1 . . C
H4 0.196 0.5883 0.3003 0.074 Uiso calc R 1 . . H
C5 0.2252(5) 0.2968(13) 0.2478(5) 0.0511(17) Uani d . 1 . . C
C6 0.1902(5) 0.1358(15) 0.1797(6) 0.060(2) Uani d . 1 . . C
H6 0.2259 0.0141 0.1722 0.072 Uiso calc R 1 . . H
C7 0.1035(6) 0.1602(14) 0.1249(6) 0.063(2) Uani d . 1 . . C
H7 0.0792 0.0511 0.081 0.075 Uiso calc R 1 . . H
C8 0.3671(5) 0.1030(15) 0.2973(6) 0.075(2) Uani d DU 1 . . C
H8A 0.3794 0.1156 0.2391 0.09 Uiso calc R 1 . . H
H8B 0.3388 -0.0424 0.3003 0.09 Uiso calc R 1 . . H
C9 0.4545(5) 0.1272(14) 0.3743(6) 0.076(2) Uani d DU 1 A . C
H9A 0.4924 -0.0045 0.3747 0.091 Uiso calc R 1 . . H
H9B 0.4394 0.1292 0.4313 0.091 Uiso calc R 1 . . H
C10 0.5097(5) 0.3396(14) 0.3687(5) 0.071(2) Uani d DU 1 . . C
H10C 0.4787 0.4705 0.3837 0.085 Uiso calc PR 0.16(8) A 1 H
H10D 0.5123 0.3579 0.3069 0.085 Uiso calc PR 0.16(8) A 1 H
H10A 0.4723 0.473 0.367 0.085 Uiso d PR 0.84(8) A 2 H
H10B 0.5271 0.3352 0.3129 0.085 Uiso d PR 0.84(8) A 2 H
C11 0.608(2) 0.332(9) 0.433(5) 0.073(6) Uani d PDU 0.16(8) A 1 C
H11A 0.6335 0.1833 0.429 0.087 Uiso calc PR 0.16(8) A 1 H
H11B 0.6058 0.3531 0.4948 0.087 Uiso calc PR 0.16(8) A 1 H
C12 0.670(3) 0.513(14) 0.410(7) 0.075(8) Uani d PDU 0.16(8) A 1 C
H12A 0.7267 0.5175 0.4572 0.09 Uiso calc PR 0.16(8) A 1 H
H12B 0.6404 0.658 0.4056 0.09 Uiso calc PR 0.16(8) A 1 H
H12C 0.6806 0.4769 0.3534 0.09 Uiso calc PR 0.16(8) A 1 H
C11A 0.5982(10) 0.353(3) 0.4476(13) 0.082(4) Uani d PDU 0.84(8) A 2 C
H11C 0.5827 0.362 0.5044 0.099 Uiso calc PR 0.84(8) A 2 H
H11D 0.6331 0.2158 0.4488 0.099 Uiso calc PR 0.84(8) A 2 H
C12A 0.6574(11) 0.557(3) 0.441(2) 0.089(5) Uani d PDU 0.84(8) A 2 C
H12D 0.7103 0.5601 0.4927 0.107 Uiso calc PR 0.84(8) A 2 H
H12E 0.6229 0.6931 0.4385 0.107 Uiso calc PR 0.84(8) A 2 H
H12F 0.6763 0.544 0.3866 0.107 Uiso calc PR 0.84(8) A 2 H
N1 -0.0388(4) 0.3635(12) 0.0748(5) 0.0585(16) Uani d . 1 . . N
O1 0.3085(4) 0.2847(11) 0.3090(4) 0.0683(16) Uani d . 1 . . O
Cl1 -0.37859(15) 0.3753(4) -0.14026(17) 0.0750(6) Uani d . 1 . . Cl
Au1 -0.23582(2) 0.37733(6) -0.04473(2) 0.05641(19) Uani d . 1 . . Au



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.129(10) ?
C1 Au1 . 1.918(8) ?
C2 C7 . 1.373(12) ?
C2 C3 . 1.386(11) ?
C2 N1 . 1.415(10) ?
C3 C4 . 1.375(12) ?
C3 H3 . 0.93 ?
C4 C5 . 1.379(12) ?
C4 H4 . 0.93 ?
C5 O1 . 1.350(9) ?
C5 C6 . 1.403(11) ?
C6 C7 . 1.359(12) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 O1 . 1.444(11) ?
C8 C9 . 1.516(7) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 C10 . 1.530(7) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 C11 . 1.539(10) ?
C10 C11A . 1.538(8) ?
C10 H10C . 0.97 ?
C10 H10D . 0.97 ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.539(10) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C11A C12A . 1.527(8) ?
C11A H11C . 0.97 ?
C11A H11D . 0.97 ?
C12A H12D . 0.96 ?
C12A H12E . 0.96 ?
C12A H12F . 0.96 ?
Cl1 Au1 . 2.254(2) ?
Au1 Au1 2_455 3.3420(10) ?
Au1 Au1 2_445 3.3420(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Au1 177.6(8) . . ?
C7 C2 C3 120.5(8) . . ?
C7 C2 N1 119.7(8) . . ?
C3 C2 N1 119.8(8) . . ?
C4 C3 C2 118.7(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.0(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
O1 C5 C4 116.1(7) . . ?
O1 C5 C6 124.4(7) . . ?
C4 C5 C6 119.6(7) . . ?
C7 C6 C5 119.0(8) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 121.2(8) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O1 C8 C9 105.8(7) . . ?
O1 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
O1 C8 H8B 110.6 . . ?
C9 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C8 C9 C10 114.2(6) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 112.9(9) . . ?
C9 C10 C11A 111.9(6) . . ?
C11 C10 C11A 12(4) . . ?
C9 C10 H10C 109 . . ?
C11 C10 H10C 109 . . ?
C11A C10 H10C 98.7 . . ?
C9 C10 H10D 109 . . ?
C11 C10 H10D 109 . . ?
C11A C10 H10D 119.6 . . ?
H10C C10 H10D 107.8 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 120 . . ?
C11A C10 H10A 110.9 . . ?
H10C C10 H10A 14.6 . . ?
H10D C10 H10A 94.2 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 95.9 . . ?
C11A C10 H10B 107.3 . . ?
H10C C10 H10B 120.7 . . ?
H10D C10 H10B 15.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 112.5(10) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
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 . . ?
C12A C11A C10 113.0(8) . . ?
C12A C11A H11C 109 . . ?
C10 C11A H11C 109 . . ?
C12A C11A H11D 109 . . ?
C10 C11A H11D 109 . . ?
H11C C11A H11D 107.8 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C1 N1 C2 176.0(8) . . ?
C5 O1 C8 116.6(6) . . ?
C1 Au1 Cl1 177.1(3) . . ?
C1 Au1 Au1 89.1(3) . 2_455 ?
Cl1 Au1 Au1 93.24(6) . 2_455 ?
C1 Au1 Au1 87.5(3) . 2_445 ?
Cl1 Au1 Au1 92.71(6) . 2_445 ?
Au1 Au1 Au1 124.39(3) 2_455 2_445 ?

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
C7 C2 C3 C4 -1.0(13) . . . . ?
N1 C2 C3 C4 178.6(8) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C3 C4 C5 O1 -178.3(8) . . . . ?
C3 C4 C5 C6 0.9(13) . . . . ?
O1 C5 C6 C7 176.7(8) . . . . ?
C4 C5 C6 C7 -2.5(13) . . . . ?
C5 C6 C7 C2 2.3(13) . . . . ?
C3 C2 C7 C6 -0.5(13) . . . . ?
N1 C2 C7 C6 179.8(8) . . . . ?
O1 C8 C9 C10 -67.0(10) . . . . ?
C8 C9 C10 C11 -166(4) . . . . ?
C8 C9 C10 C11A -179.1(14) . . . . ?
C9 C10 C11 C12 165(6) . . . . ?
C11A C10 C11 C12 -107(9) . . . . ?
C9 C10 C11A C12A 176.6(12) . . . . ?
C11 C10 C11A C12A 79(5) . . . . ?
Au1 C1 N1 C2 -10E1(2) . . . . ?
C7 C2 N1 C1 85(13) . . . . ?
C3 C2 N1 C1 -94(13) . . . . ?
C4 C5 O1 C8 -175.3(8) . . . . ?
C6 C5 O1 C8 5.5(12) . . . . ?
C9 C8 O1 C5 -179.5(7) . . . . ?
N1 C1 Au1 Cl1 -2E1(2) . . . . ?
N1 C1 Au1 Au1 -16E1(2) . . . 2_455 ?
N1 C1 Au1 Au1 7E1(2) . . . 2_445 ?
_database_code_depnum_ccdc_archive 'CCDC 965148'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1b

_audit_creation_date             2012-11-05T22:17:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H17 Au1 Cl1 N1 O1'
_chemical_formula_sum            'C13 H17 Au1 Cl1 N1 O1'
_chemical_formula_weight         435.69

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   20.744(2)
_cell_length_b                   7.279(3)
_cell_length_c                   21.511(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.686(8)
_cell_angle_gamma                90
_cell_volume                     2902.1(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      9.41
_cell_measurement_theta_max      13.84
_cell_measurement_temperature    296
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    20.619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_absorpt_correction_T_min  0.0532
_exptl_absorpt_correction_T_max  0.4158

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           ?
_diffrn_ambient_temperature      296
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       ω
_diffrn_reflns_number            6660
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_theta_min         4.27
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_full        70.11
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23

_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        8.67

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             5222
_reflns_number_gt                4283
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_ref         0.1252
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         5222
_refine_ls_number_parameters     345
_refine_ls_number_restraints     275
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0722P)²+5.7276P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00075(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1992)
;
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_reduction        
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Au1 0.506303(17) 0.74875(5) 0.487269(18) 0.06416(15) Uani d DU 1 . . Au
Au2 0.664537(19) 0.53480(5) 0.585376(19) 0.06687(16) Uani d DU 1 . . Au
C1 0.4754(5) 0.7361(12) 0.5592(5) 0.067(2) Uani d DU 1 D . C
C2 0.4379(4) 0.7324(12) 0.6559(5) 0.0654(18) Uani d DU 1 . . C
C3 0.4794(5) 0.6301(14) 0.7150(5) 0.073(2) Uani d U 1 . . C
H3 0.5198 0.5661 0.7189 0.088 Uiso calc R 1 . . H
C4 0.4590(5) 0.6258(14) 0.7678(5) 0.0726(19) Uani d U 1 . . C
H4 0.4858 0.5573 0.8076 0.087 Uiso calc R 1 D . H
C5 0.3988(4) 0.7225(13) 0.7622(5) 0.0674(18) Uani d U 1 D . C
C6 0.3580(4) 0.8249(14) 0.7032(5) 0.0696(18) Uani d U 1 . . C
H6 0.3175 0.8888 0.6992 0.084 Uiso calc R 1 D . H
C7 0.3787(4) 0.8300(13) 0.6506(5) 0.0693(19) Uani d U 1 . . C
H7 0.3524 0.9002 0.6111 0.083 Uiso calc R 1 . . H
C8 0.3200(5) 0.7951(15) 0.8125(5) 0.075(2) Uani d DU 1 . . C
H8A 0.278 0.7568 0.7707 0.09 Uiso calc R 1 A 2 H
H8B 0.3249 0.9272 0.8108 0.09 Uiso calc R 1 A 2 H
C9 0.3115(5) 0.7422(15) 0.8761(5) 0.080(2) Uani d DU 1 . . C
H9A 0.3537 0.7818 0.9174 0.096 Uiso calc R 1 . . H
H9B 0.3082 0.6096 0.878 0.096 Uiso calc R 1 . . H
C10 0.2444(5) 0.8286(16) 0.8755(5) 0.083(2) Uani d DU 1 . . C
H10A 0.2489 0.9612 0.8753 0.1 Uiso calc R 1 D . H
H10B 0.2027 0.7935 0.8329 0.1 Uiso calc R 1 . . H
C11 0.2314(5) 0.7736(16) 0.9370(5) 0.087(2) Uani d DU 1 . . C
H11A 0.2292 0.6406 0.9387 0.105 Uiso calc R 1 . . H
H11B 0.2718 0.8144 0.9796 0.105 Uiso calc R 1 . . H
C12 0.1631(6) 0.8527(19) 0.9335(6) 0.102(3) Uani d DU 1 . . C
H12A 0.1228 0.8153 0.8902 0.122 Uiso calc R 1 D . H
H12B 0.1659 0.9857 0.9335 0.122 Uiso calc R 1 . . H
C13 0.1490(7) 0.792(2) 0.9941(7) 0.115(3) Uani d DU 1 . . C
H13A 0.1049 0.8462 0.9896 0.138 Uiso calc R 1 . . H
H13B 0.1883 0.8304 1.0371 0.138 Uiso calc R 1 . . H
H13C 0.1449 0.6604 0.9937 0.138 Uiso calc R 1 . . H
C14 0.6951(5) 0.5339(13) 0.5132(5) 0.070(2) Uani d DU 1 E . C
C15 0.7364(4) 0.5709(11) 0.4190(4) 0.0618(17) Uani d DU 1 . . C
C16 0.8045(4) 0.5142(12) 0.4299(5) 0.0662(18) Uani d U 1 . . C
H16 0.8369 0.4675 0.4729 0.079 Uiso calc R 1 . . H
C17 0.8237(4) 0.5278(12) 0.3762(5) 0.0672(18) Uani d U 1 . . C
H17 0.8686 0.4863 0.3823 0.081 Uiso calc R 1 E . H
C18 0.7750(4) 0.6046(13) 0.3124(4) 0.0649(18) Uani d U 1 E . C
C19 0.7075(4) 0.6591(13) 0.3033(5) 0.0704(19) Uani d U 1 . . C
H19 0.6749 0.7066 0.2605 0.085 Uiso calc R 1 E . H
C20 0.6877(4) 0.6449(13) 0.3557(5) 0.0708(19) Uani d U 1 . . C
H20 0.6424 0.6841 0.349 0.085 Uiso calc R 1 . . H
C21 0.8594(4) 0.5817(14) 0.2667(4) 0.074(2) Uani d DU 1 . . C
H21A 0.869 0.4509 0.2735 0.089 Uiso calc R 1 B 2 H
H21B 0.8949 0.6464 0.3069 0.089 Uiso calc R 1 B 2 H
C22 0.8626(4) 0.6463(14) 0.2004(4) 0.076(2) Uani d DU 1 C . C
H22A 0.8497 0.7753 0.193 0.091 Uiso calc PR 0.62(5) C 1 H
H22B 0.8274 0.5783 0.161 0.091 Uiso calc PR 0.62(5) C 1 H
H22C 0.8214 0.597 0.1602 0.091 Uiso d PR 0.38(5) C 2 H
H22D 0.8597 0.7792 0.1976 0.091 Uiso d PR 0.38(5) C 2 H
C23 0.9373(7) 0.620(3) 0.2036(8) 0.075(3) Uani d PDU 0.62(5) C 1 C
H23A 0.9519 0.493 0.215 0.09 Uiso calc PR 0.62(5) C 1 H
H23B 0.9718 0.6961 0.2407 0.09 Uiso calc PR 0.62(5) C 1 H
C24 0.9396(9) 0.669(5) 0.1354(11) 0.080(4) Uani d PDU 0.62(5) C 1 C
H24A 0.9222 0.7939 0.1222 0.096 Uiso calc PR 0.62(5) C 1 H
H24B 0.9079 0.5877 0.0988 0.096 Uiso calc PR 0.62(5) C 1 H
C25 1.0166(9) 0.654(4) 0.1421(10) 0.086(4) Uani d PDU 0.62(5) C 1 C
H25A 1.05 0.7117 0.1853 0.103 Uiso calc PR 0.62(5) C 1 H
H25B 1.0295 0.5251 0.1448 0.103 Uiso calc PR 0.62(5) C 1 H
C26 1.0253(11) 0.742(5) 0.0821(12) 0.097(5) Uani d PDU 0.62(5) C 1 C
H26A 1.0736 0.7225 0.0883 0.116 Uiso calc PR 0.62(5) C 1 H
H26B 1.0162 0.8717 0.0812 0.116 Uiso calc PR 0.62(5) C 1 H
H26C 0.9917 0.6879 0.039 0.116 Uiso calc PR 0.62(5) C 1 H
C23A 0.9314(13) 0.581(5) 0.1976(15) 0.078(4) Uani d PDU 0.38(5) C 2 C
H23C 0.9293 0.4485 0.1915 0.093 Uiso calc PR 0.38(5) C 2 H
H23D 0.9727 0.6089 0.2415 0.093 Uiso calc PR 0.38(5) C 2 H
C24A 0.9415(19) 0.672(6) 0.138(2) 0.081(5) Uani d PDU 0.38(5) C 2 C
H24C 0.8977 0.6568 0.0948 0.097 Uiso calc PR 0.38(5) C 2 H
H24D 0.9496 0.8024 0.1471 0.097 Uiso calc PR 0.38(5) C 2 H
C25A 1.0053(14) 0.589(6) 0.1294(14) 0.084(6) Uani d PDU 0.38(5) C 2 C
H25C 1.0498 0.6186 0.1701 0.101 Uiso calc PR 0.38(5) C 2 H
H25D 1.0004 0.4563 0.1267 0.101 Uiso calc PR 0.38(5) C 2 H
C26A 1.0098(18) 0.660(6) 0.0642(15) 0.089(7) Uani d PDU 0.38(5) C 2 C
H26D 1.0529 0.6131 0.0636 0.107 Uiso calc PR 0.38(5) C 2 H
H26E 1.0111 0.7914 0.0649 0.107 Uiso calc PR 0.38(5) C 2 H
H26F 0.9684 0.6183 0.0234 0.107 Uiso calc PR 0.38(5) C 2 H
Cl1 0.54454(12) 0.7788(3) 0.40467(12) 0.0728(6) Uani d DU 1 D 2 Cl
Cl2 0.63693(13) 0.5482(4) 0.67547(13) 0.0794(6) Uani d DU 1 E 2 Cl
N1 0.4585(4) 0.7358(9) 0.6023(4) 0.0642(16) Uani d DU 1 D 2 N
N2 0.7154(4) 0.5480(11) 0.4721(4) 0.0694(17) Uani d DU 1 E 2 N
O1 0.3837(3) 0.7048(10) 0.8168(3) 0.0786(16) Uani d U 1 D 2 O
O2 0.7884(3) 0.6214(10) 0.2571(3) 0.0747(15) Uani d U 1 E 2 O



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 . 1.924(10) ?
Au1 Cl1 . 2.258(2) ?
Au2 C14 . 1.922(10) ?
Au2 Cl2 . 2.256(2) ?
C1 N1 . 1.130(12) ?
C2 C7 . 1.379(12) ?
C2 C3 . 1.388(12) ?
C2 N1 . 1.398(11) ?
C3 C4 . 1.379(12) ?
C3 H3 . 0.93 ?
C4 C5 . 1.390(12) ?
C4 H4 . 0.93 ?
C5 O1 . 1.351(10) ?
C5 C6 . 1.384(12) ?
C6 C7 . 1.380(12) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 O1 . 1.441(11) ?
C8 C9 . 1.507(11) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 C10 . 1.521(11) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 C11 . 1.519(11) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.500(12) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C13 . 1.524(13) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 N2 . 1.143(11) ?
C15 C16 . 1.386(11) ?
C15 C20 . 1.389(12) ?
C15 N2 . 1.404(11) ?
C16 C17 . 1.386(13) ?
C16 H16 . 0.93 ?
C17 C18 . 1.404(12) ?
C17 H17 . 0.93 ?
C18 O2 . 1.345(10) ?
C18 C19 . 1.380(11) ?
C19 C20 . 1.366(13) ?
C19 H19 . 0.93 ?
C20 H20 . 0.93 ?
C21 O2 . 1.422(9) ?
C21 C22 . 1.531(6) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C22 C23A . 1.530(10) ?
C22 C23 . 1.532(8) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C22 H22C . 0.97 ?
C22 H22D . 0.97 ?
C23 C24 . 1.533(9) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C25 . 1.541(9) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 C26 . 1.523(9) ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C23A C24A . 1.541(10) ?
C23A H23C . 0.97 ?
C23A H23D . 0.97 ?
C24A C25A . 1.538(10) ?
C24A H24C . 0.97 ?
C24A H24D . 0.97 ?
C25A C26A . 1.535(10) ?
C25A H25C . 0.97 ?
C25A H25D . 0.97 ?
C26A H26D . 0.96 ?
C26A H26E . 0.96 ?
C26A H26F . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 177.0(3) . . ?
C14 Au2 Cl2 175.4(3) . . ?
N1 C1 Au1 177.1(8) . . ?
C7 C2 C3 120.9(8) . . ?
C7 C2 N1 120.9(8) . . ?
C3 C2 N1 118.1(8) . . ?
C4 C3 C2 118.3(8) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 120.9(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
O1 C5 C6 124.3(8) . . ?
O1 C5 C4 115.3(8) . . ?
C6 C5 C4 120.5(8) . . ?
C7 C6 C5 118.6(8) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 120.8(8) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O1 C8 C9 107.7(7) . . ?
O1 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
O1 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C8 C9 C10 111.5(8) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108 . . ?
C11 C10 C9 113.8(8) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 112.9(9) . . ?
C12 C11 H11A 109 . . ?
C10 C11 H11A 109 . . ?
C12 C11 H11B 109 . . ?
C10 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.6(10) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 Au2 174.2(9) . . ?
C16 C15 C20 121.2(8) . . ?
C16 C15 N2 119.4(8) . . ?
C20 C15 N2 119.3(7) . . ?
C15 C16 C17 119.3(8) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.5(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
O2 C18 C19 116.6(8) . . ?
O2 C18 C17 123.8(8) . . ?
C19 C18 C17 119.5(8) . . ?
C20 C19 C18 121.5(8) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 118.9(8) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
O2 C21 C22 106.1(6) . . ?
O2 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23A 111.8(9) . . ?
C21 C22 C23 112.7(6) . . ?
C23A C22 C23 12(2) . . ?
C21 C22 H22A 109.1 . . ?
C23A C22 H22A 119.2 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23A C22 H22B 99 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C21 C22 H22C 109 . . ?
C23A C22 H22C 108.3 . . ?
C23 C22 H22C 117.6 . . ?
H22A C22 H22C 98.3 . . ?
H22B C22 H22C 10.6 . . ?
C21 C22 H22D 109.6 . . ?
C23A C22 H22D 110 . . ?
C23 C22 H22D 99.3 . . ?
H22A C22 H22D 11.1 . . ?
H22B C22 H22D 117 . . ?
H22C C22 H22D 108 . . ?
C22 C23 C24 113.2(8) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 111.7(9) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 113.7(9) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23A C24A 112.1(9) . . ?
C22 C23A H23C 109.2 . . ?
C24A C23A H23C 109.2 . . ?
C22 C23A H23D 109.2 . . ?
C24A C23A H23D 109.2 . . ?
H23C C23A H23D 107.9 . . ?
C25A C24A C23A 112.1(10) . . ?
C25A C24A H24C 109.2 . . ?
C23A C24A H24C 109.2 . . ?
C25A C24A H24D 109.2 . . ?
C23A C24A H24D 109.2 . . ?
H24C C24A H24D 107.9 . . ?
C26A C25A C24A 112.8(10) . . ?
C26A C25A H25C 109 . . ?
C24A C25A H25C 109 . . ?
C26A C25A H25D 109 . . ?
C24A C25A H25D 109 . . ?
H25C C25A H25D 107.8 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C1 N1 C2 179.1(9) . . ?
C14 N2 C15 176.5(9) . . ?
C5 O1 C8 117.7(7) . . ?
C18 O2 C21 117.8(6) . . ?

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
Cl1 Au1 C1 N1 -1E1(2) . . . . ?
C7 C2 C3 C4 1.2(14) . . . . ?
N1 C2 C3 C4 -179.7(8) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C3 C4 C5 O1 178.9(9) . . . . ?
C3 C4 C5 C6 0.2(15) . . . . ?
O1 C5 C6 C7 -179.2(9) . . . . ?
C4 C5 C6 C7 -0.6(15) . . . . ?
C5 C6 C7 C2 1.3(15) . . . . ?
C3 C2 C7 C6 -1.7(15) . . . . ?
N1 C2 C7 C6 179.3(8) . . . . ?
O1 C8 C9 C10 -178.9(8) . . . . ?
C8 C9 C10 C11 177.6(9) . . . . ?
C9 C10 C11 C12 -177.1(10) . . . . ?
C10 C11 C12 C13 178.0(11) . . . . ?
Cl2 Au2 C14 N2 -38(10) . . . . ?
C20 C15 C16 C17 -1.5(13) . . . . ?
N2 C15 C16 C17 176.6(8) . . . . ?
C15 C16 C17 C18 2.2(13) . . . . ?
C16 C17 C18 O2 -179.1(8) . . . . ?
C16 C17 C18 C19 -2.4(13) . . . . ?
O2 C18 C19 C20 178.8(8) . . . . ?
C17 C18 C19 C20 1.9(14) . . . . ?
C18 C19 C20 C15 -1.1(14) . . . . ?
C16 C15 C20 C19 0.9(13) . . . . ?
N2 C15 C20 C19 -177.2(8) . . . . ?
O2 C21 C22 C23A -170(2) . . . . ?
O2 C21 C22 C23 177.6(12) . . . . ?
C21 C22 C23 C24 175.3(19) . . . . ?
C23A C22 C23 C24 87(6) . . . . ?
C22 C23 C24 C25 176.2(19) . . . . ?
C23 C24 C25 C26 -167(2) . . . . ?
C21 C22 C23A C24A -170(3) . . . . ?
C23 C22 C23A C24A -74(6) . . . . ?
C22 C23A C24A C25A -173(3) . . . . ?
C23A C24A C25A C26A 172(3) . . . . ?
Au1 C1 N1 C2 -14E1(5) . . . . ?
C7 C2 N1 C1 -14E1(6) . . . . ?
C3 C2 N1 C1 4E1(6) . . . . ?
Au2 C14 N2 C15 -84(18) . . . . ?
C16 C15 N2 C14 176(15) . . . . ?
C20 C15 N2 C14 -6(16) . . . . ?
C6 C5 O1 C8 1.5(14) . . . . ?
C4 C5 O1 C8 -177.2(8) . . . . ?
C9 C8 O1 C5 175.3(8) . . . . ?
C19 C18 O2 C21 174.6(8) . . . . ?
C17 C18 O2 C21 -8.6(13) . . . . ?
C22 C21 O2 C18 -169.7(8) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 965149'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1c

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H19 Au Cl N O'
_chemical_formula_moiety         'C14 H19 Au Cl N O'
_chemical_formula_weight         449.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3185(15)
_cell_length_b                   10.594(2)
_cell_length_c                   20.763(5)
_cell_angle_alpha                83.909(8)
_cell_angle_beta                 81.684(8)
_cell_angle_gamma                75.894(6)
_cell_volume                     1540.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4459
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    9.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_T_max  0.282

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            24730
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0σ(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7045
_reflns_number_gt                4208
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0580
_refine_ls_number_restraints     118
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7045
_refine_ls_number_parameters     328
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0132P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00057(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.27628(3) 1.029372(18) 0.512466(11) 0.05251(9) Uani 1 2 d . . .
Au2 Au 0.11376(3) 0.732335(18) 0.574986(11) 0.05339(8) Uani 1 2 d . . .
Cl1 Cl -0.42061(19) 1.16044(13) 0.59291(7) 0.0654(4) Uani 1 2 d . . .
Cl2 Cl -0.00915(19) 0.85629(13) 0.65980(7) 0.0663(4) Uani 1 2 d . . .
O1 O 0.1550(5) 0.5182(3) 0.20477(17) 0.0609(10) Uani 1 2 d . . .
O2 O 0.5766(4) 0.2220(3) 0.26803(16) 0.0552(9) Uani 1 2 d . . .
N1 N -0.1031(5) 0.8428(4) 0.4055(2) 0.0485(11) Uani 1 2 d . . .
N2 N 0.2843(6) 0.5437(4) 0.4670(2) 0.0545(12) Uani 1 2 d . . .
C1 C -0.1618(7) 0.9128(5) 0.4440(3) 0.0513(14) Uani 1 2 d . . .
C2 C -0.0378(7) 0.7594(5) 0.3547(3) 0.0470(13) Uani 1 2 d . . .
C3 C 0.0761(6) 0.7950(4) 0.3007(3) 0.0513(14) Uani 1 2 d . . .
C4 C 0.1356(6) 0.7113(5) 0.2516(3) 0.0549(15) Uani 1 2 d . . .
C5 C 0.0853(7) 0.5920(4) 0.2557(3) 0.0460(13) Uani 1 2 d . . .
C6 C -0.0268(7) 0.5575(5) 0.3113(3) 0.0586(16) Uani 1 2 d . . .
C7 C -0.0923(7) 0.6434(5) 0.3605(3) 0.0535(14) Uani 1 2 d . . .
C8 C 0.1119(7) 0.3919(4) 0.2098(3) 0.0595(15) Uani 1 2 d . . .
C9 C 0.2053(7) 0.3245(5) 0.1491(3) 0.0644(16) Uani 1 2 d . . .
C10 C 0.1496(7) 0.1936(5) 0.1495(3) 0.0675(17) Uani 1 2 d . . .
C11 C 0.2352(7) 0.1212(5) 0.0902(3) 0.0689(17) Uani 1 2 d . . .
C12 C 0.1825(7) -0.0086(5) 0.0895(3) 0.0684(17) Uani 1 2 d . . .
C13 C 0.2742(8) -0.0805(5) 0.0306(3) 0.086(2) Uani 1 2 d . . .
C14 C 0.2215(9) -0.2091(6) 0.0279(3) 0.121(3) Uani 1 2 d . . .
C15 C 0.2218(7) 0.6150(5) 0.5061(3) 0.0569(15) Uani 1 2 d . . .
C16 C 0.3639(7) 0.4597(5) 0.4170(3) 0.0509(13) Uani 1 2 d . . .
C17 C 0.4477(7) 0.5140(5) 0.3584(3) 0.0558(14) Uani 1 2 d . . .
C18 C 0.5135(6) 0.4264(5) 0.3109(3) 0.0547(14) Uani 1 2 d . . .
C19 C 0.5054(6) 0.2937(5) 0.3211(3) 0.0469(13) Uani 1 2 d . . .
C20 C 0.4279(6) 0.2465(5) 0.3815(3) 0.0525(14) Uani 1 2 d . . .
C21 C 0.3493(6) 0.3315(4) 0.4319(3) 0.0428(12) Uani 1 2 d . . .
C22 C 0.5708(7) 0.0854(4) 0.2765(3) 0.0548(14) Uani 1 2 d . . .
C23 C 0.6572(7) 0.0252(5) 0.2141(2) 0.0571(15) Uani 1 2 d . . .
C24 C 0.6244(7) -0.1120(5) 0.2144(3) 0.0609(15) Uani 1 2 d . . .
C25 C 0.7127(7) -0.1792(5) 0.1529(3) 0.0615(15) Uani 1 2 d . . .
C26 C 0.6699(7) -0.3115(5) 0.1501(3) 0.0683(16) Uani 1 2 d . . .
C27 C 0.7596(9) -0.3802(5) 0.0901(3) 0.089(2) Uani 1 2 d . . .
C28 C 0.7024(9) -0.5056(6) 0.0853(4) 0.141(3) Uani 1 2 d . . .
H3 H 0.11226 0.87393 0.29747 0.0615 Uiso 1 2 calc R . .
H4 H 0.21153 0.73508 0.2147 0.0659 Uiso 1 2 calc R . .
H6 H -0.05843 0.47692 0.31576 0.0704 Uiso 1 2 calc R . .
H7 H -0.17211 0.62208 0.39699 0.0642 Uiso 1 2 calc R . .
H8A H -0.02437 0.40128 0.21389 0.0714 Uiso 1 2 calc R . .
H8B H 0.15907 0.34076 0.24804 0.0714 Uiso 1 2 calc R . .
H9A H 0.34214 0.3094 0.14703 0.0773 Uiso 1 2 calc R . .
H9B H 0.1664 0.37972 0.11085 0.0773 Uiso 1 2 calc R . .
H10A H 0.18929 0.13924 0.18794 0.0809 Uiso 1 2 calc R . .
H10B H 0.01247 0.20969 0.1527 0.0809 Uiso 1 2 calc R . .
H11A H 0.37226 0.10575 0.08708 0.0827 Uiso 1 2 calc R . .
H11B H 0.19544 0.17598 0.05191 0.0827 Uiso 1 2 calc R . .
H12A H 0.2192 -0.06292 0.12827 0.0821 Uiso 1 2 calc R . .
H12B H 0.04573 0.00672 0.09118 0.0821 Uiso 1 2 calc R . .
H13A H 0.41086 -0.09673 0.02943 0.1031 Uiso 1 2 calc R . .
H13B H 0.23942 -0.02508 -0.00809 0.1031 Uiso 1 2 calc R . .
H14A H 0.0884 -0.19347 0.02433 0.1450 Uiso 1 2 calc R . .
H14B H 0.24936 -0.26329 0.06699 0.1450 Uiso 1 2 calc R . .
H14C H 0.29331 -0.25216 -0.0093 0.1450 Uiso 1 2 calc R . .
H17 H 0.45766 0.60039 0.35238 0.0669 Uiso 1 2 calc R . .
H18 H 0.56554 0.45614 0.27025 0.0657 Uiso 1 2 calc R . .
H20 H 0.42781 0.15843 0.38886 0.0630 Uiso 1 2 calc R . .
H21 H 0.29209 0.30333 0.47197 0.0513 Uiso 1 2 calc R . .
H22A H 0.44057 0.07698 0.28704 0.0657 Uiso 1 2 calc R . .
H22B H 0.64142 0.04188 0.31189 0.0657 Uiso 1 2 calc R . .
H23A H 0.7925 0.02072 0.20787 0.0685 Uiso 1 2 calc R . .
H23B H 0.60197 0.07951 0.17794 0.0685 Uiso 1 2 calc R . .
H24A H 0.67652 -0.16481 0.25143 0.0731 Uiso 1 2 calc R . .
H24B H 0.48888 -0.10644 0.22 0.0731 Uiso 1 2 calc R . .
H25A H 0.84924 -0.19011 0.14896 0.0738 Uiso 1 2 calc R . .
H25B H 0.66776 -0.12304 0.11559 0.0738 Uiso 1 2 calc R . .
H26A H 0.71235 -0.36683 0.18793 0.0820 Uiso 1 2 calc R . .
H26B H 0.53342 -0.3001 0.15319 0.0820 Uiso 1 2 calc R . .
H27A H 0.89648 -0.39883 0.08899 0.1069 Uiso 1 2 calc R . .
H27B H 0.72625 -0.32206 0.05208 0.1069 Uiso 1 2 calc R . .
H28A H 0.56729 -0.48825 0.08567 0.1686 Uiso 1 2 calc R . .
H28B H 0.73926 -0.56535 0.12185 0.1686 Uiso 1 2 calc R . .
H28C H 0.76419 -0.54331 0.04553 0.1686 Uiso 1 2 calc R . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Cl1 2.2584(14) yes . .
Au1 C1 1.943(5) yes . .
Au2 Cl2 2.2564(15) yes . .
Au2 C15 1.947(5) yes . .
O1 C5 1.346(6) yes . .
O1 C8 1.438(6) yes . .
O2 C19 1.371(6) yes . .
O2 C22 1.449(6) yes . .
N1 C1 1.115(7) yes . .
N1 C2 1.403(7) yes . .
N2 C15 1.136(7) yes . .
N2 C16 1.407(7) yes . .
C2 C3 1.373(7) yes . .
C2 C7 1.370(7) yes . .
C3 C4 1.375(7) yes . .
C4 C5 1.391(7) yes . .
C5 C6 1.386(7) yes . .
C6 C7 1.395(7) yes . .
C8 C9 1.506(7) yes . .
C9 C10 1.536(8) yes . .
C10 C11 1.497(7) yes . .
C11 C12 1.518(8) yes . .
C12 C13 1.495(8) yes . .
C13 C14 1.512(9) yes . .
C16 C17 1.412(7) yes . .
C16 C21 1.387(7) yes . .
C17 C18 1.379(7) yes . .
C18 C19 1.414(7) yes . .
C19 C20 1.395(7) yes . .
C20 C21 1.416(7) yes . .
C22 C23 1.493(7) yes . .
C23 C24 1.528(7) yes . .
C24 C25 1.512(7) yes . .
C25 C26 1.517(8) yes . .
C26 C27 1.496(8) yes . .
C27 C28 1.503(9) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C23 H23A 0.970 no . .
C23 H23B 0.970 no . .
C24 H24A 0.970 no . .
C24 H24B 0.970 no . .
C25 H25A 0.970 no . .
C25 H25B 0.970 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.960 no . .
C28 H28B 0.960 no . .
C28 H28C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Au1 C1 177.38(17) yes . . .
Cl2 Au2 C15 176.09(16) yes . . .
C5 O1 C8 116.6(4) yes . . .
C19 O2 C22 116.4(4) yes . . .
C1 N1 C2 176.4(5) yes . . .
C15 N2 C16 177.7(5) yes . . .
Au1 C1 N1 176.6(5) yes . . .
N1 C2 C3 120.2(5) yes . . .
N1 C2 C7 118.1(4) yes . . .
C3 C2 C7 121.7(5) yes . . .
C2 C3 C4 118.5(5) yes . . .
C3 C4 C5 121.9(5) yes . . .
O1 C5 C4 116.0(4) yes . . .
O1 C5 C6 125.6(5) yes . . .
C4 C5 C6 118.3(5) yes . . .
C5 C6 C7 120.2(5) yes . . .
C2 C7 C6 119.3(5) yes . . .
O1 C8 C9 108.3(4) yes . . .
C8 C9 C10 110.3(4) yes . . .
C9 C10 C11 113.5(4) yes . . .
C10 C11 C12 114.5(4) yes . . .
C11 C12 C13 113.4(4) yes . . .
C12 C13 C14 114.6(5) yes . . .
Au2 C15 N2 178.2(5) yes . . .
N2 C16 C17 117.4(4) yes . . .
N2 C16 C21 114.8(5) yes . . .
C17 C16 C21 127.8(5) yes . . .
C16 C17 C18 113.5(5) yes . . .
C17 C18 C19 123.1(5) yes . . .
O2 C19 C18 114.7(4) yes . . .
O2 C19 C20 125.6(5) yes . . .
C18 C19 C20 119.7(5) yes . . .
C19 C20 C21 120.7(5) yes . . .
C16 C21 C20 115.1(4) yes . . .
O2 C22 C23 107.8(4) yes . . .
C22 C23 C24 111.2(4) yes . . .
C23 C24 C25 113.7(4) yes . . .
C24 C25 C26 114.4(4) yes . . .
C25 C26 C27 115.0(4) yes . . .
C26 C27 C28 114.3(5) yes . . .
C2 C3 H3 120.735 no . . .
C4 C3 H3 120.755 no . . .
C3 C4 H4 119.073 no . . .
C5 C4 H4 119.067 no . . .
C5 C6 H6 119.888 no . . .
C7 C6 H6 119.876 no . . .
C2 C7 H7 120.341 no . . .
C6 C7 H7 120.342 no . . .
O1 C8 H8A 110.035 no . . .
O1 C8 H8B 110.029 no . . .
C9 C8 H8A 110.032 no . . .
C9 C8 H8B 110.034 no . . .
H8A C8 H8B 108.382 no . . .
C8 C9 H9A 109.605 no . . .
C8 C9 H9B 109.599 no . . .
C10 C9 H9A 109.608 no . . .
C10 C9 H9B 109.603 no . . .
H9A C9 H9B 108.127 no . . .
C9 C10 H10A 108.862 no . . .
C9 C10 H10B 108.867 no . . .
C11 C10 H10A 108.871 no . . .
C11 C10 H10B 108.872 no . . .
H10A C10 H10B 107.704 no . . .
C10 C11 H11A 108.622 no . . .
C10 C11 H11B 108.624 no . . .
C12 C11 H11A 108.627 no . . .
C12 C11 H11B 108.636 no . . .
H11A C11 H11B 107.588 no . . .
C11 C12 H12A 108.903 no . . .
C11 C12 H12B 108.901 no . . .
C13 C12 H12A 108.897 no . . .
C13 C12 H12B 108.892 no . . .
H12A C12 H12B 107.730 no . . .
C12 C13 H13A 108.619 no . . .
C12 C13 H13B 108.617 no . . .
C14 C13 H13A 108.625 no . . .
C14 C13 H13B 108.621 no . . .
H13A C13 H13B 107.578 no . . .
C13 C14 H14A 109.474 no . . .
C13 C14 H14B 109.470 no . . .
C13 C14 H14C 109.466 no . . .
H14A C14 H14B 109.468 no . . .
H14A C14 H14C 109.474 no . . .
H14B C14 H14C 109.475 no . . .
C16 C17 H17 123.241 no . . .
C18 C17 H17 123.228 no . . .
C17 C18 H18 118.455 no . . .
C19 C18 H18 118.462 no . . .
C19 C20 H20 119.648 no . . .
C21 C20 H20 119.647 no . . .
C16 C21 H21 122.462 no . . .
C20 C21 H21 122.449 no . . .
O2 C22 H22A 110.145 no . . .
O2 C22 H22B 110.139 no . . .
C23 C22 H22A 110.137 no . . .
C23 C22 H22B 110.140 no . . .
H22A C22 H22B 108.456 no . . .
C22 C23 H23A 109.383 no . . .
C22 C23 H23B 109.388 no . . .
C24 C23 H23A 109.387 no . . .
C24 C23 H23B 109.377 no . . .
H23A C23 H23B 108.005 no . . .
C23 C24 H24A 108.826 no . . .
C23 C24 H24B 108.829 no . . .
C25 C24 H24A 108.829 no . . .
C25 C24 H24B 108.834 no . . .
H24A C24 H24B 107.692 no . . .
C24 C25 H25A 108.652 no . . .
C24 C25 H25B 108.646 no . . .
C26 C25 H25A 108.649 no . . .
C26 C25 H25B 108.649 no . . .
H25A C25 H25B 107.590 no . . .
C25 C26 H26A 108.515 no . . .
C25 C26 H26B 108.519 no . . .
C27 C26 H26A 108.533 no . . .
C27 C26 H26B 108.533 no . . .
H26A C26 H26B 107.522 no . . .
C26 C27 H27A 108.678 no . . .
C26 C27 H27B 108.674 no . . .
C28 C27 H27A 108.684 no . . .
C28 C27 H27B 108.678 no . . .
H27A C27 H27B 107.607 no . . .
C27 C28 H28A 109.476 no . . .
C27 C28 H28B 109.464 no . . .
C27 C28 H28C 109.474 no . . .
H28A C28 H28B 109.468 no . . .
H28A C28 H28C 109.474 no . . .
H28B C28 H28C 109.471 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 O1 C8 C9 -178.8(3) no . . . .
C8 O1 C5 C4 177.0(4) no . . . .
C8 O1 C5 C6 -1.4(6) no . . . .
C19 O2 C22 C23 -179.1(3) no . . . .
C22 O2 C19 C18 -180.0(3) no . . . .
C22 O2 C19 C20 -0.4(6) no . . . .
N1 C2 C3 C4 -179.3(4) no . . . .
N1 C2 C7 C6 -178.9(4) no . . . .
C3 C2 C7 C6 1.6(7) no . . . .
C7 C2 C3 C4 0.2(7) no . . . .
C2 C3 C4 C5 -0.7(7) no . . . .
C3 C4 C5 O1 -179.0(4) no . . . .
C3 C4 C5 C6 -0.5(7) no . . . .
O1 C5 C6 C7 -179.3(4) no . . . .
C4 C5 C6 C7 2.3(7) no . . . .
C5 C6 C7 C2 -2.9(7) no . . . .
O1 C8 C9 C10 -175.3(3) no . . . .
C8 C9 C10 C11 179.3(4) no . . . .
C9 C10 C11 C12 179.9(4) no . . . .
C10 C11 C12 C13 -178.4(4) no . . . .
C11 C12 C13 C14 -178.9(4) no . . . .
N2 C16 C17 C18 -176.9(4) no . . . .
N2 C16 C21 C20 179.5(4) no . . . .
C17 C16 C21 C20 -0.3(7) no . . . .
C21 C16 C17 C18 3.0(7) no . . . .
C16 C17 C18 C19 -2.7(7) no . . . .
C17 C18 C19 O2 179.7(4) no . . . .
C17 C18 C19 C20 0.0(7) no . . . .
O2 C19 C20 C21 -176.7(4) no . . . .
C18 C19 C20 C21 2.9(7) no . . . .
C19 C20 C21 C16 -2.7(7) no . . . .
O2 C22 C23 C24 -169.6(3) no . . . .
C22 C23 C24 C25 -178.7(4) no . . . .
C23 C24 C25 C26 -175.9(4) no . . . .
C24 C25 C26 C27 -178.8(4) no . . . .
C25 C26 C27 C28 -175.0(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C3 3.415(7) no . .
C1 C7 3.390(7) no . .
C2 C5 2.765(7) no . .
C3 C6 2.775(7) no . .
C4 C7 2.749(7) no . .
C6 C8 2.802(7) no . .
C15 C17 3.413(7) no . .
C15 C21 3.386(7) no . .
C16 C19 2.718(8) no . .
C17 C20 2.858(7) no . .
C18 C21 2.819(7) no . .
C20 C22 2.832(7) no . .
Au1 Au1 3.5959(7) no . 2_476
Au1 Au2 3.3092(6) no . 2_576
Au2 Au1 3.3092(6) no . 2_576
Cl1 N1 3.490(4) no . 2_476
Cl1 N2 3.564(5) no . 2_576
Cl1 C1 3.534(6) no . 2_476
Cl1 C15 3.433(6) no . 2_576
Cl2 O2 3.575(4) no . 2_666
Cl2 N1 3.565(4) no . 2_576
Cl2 C1 3.433(5) no . 2_576
O1 C18 3.557(6) no . .
O2 Cl2 3.575(4) no . 2_666
N1 Cl1 3.490(4) no . 2_476
N1 Cl2 3.565(4) no . 2_576
N2 Cl1 3.564(5) no . 2_576
N2 N2 3.501(6) no . 2_666
C1 Cl1 3.534(6) no . 2_476
C1 Cl2 3.433(5) no . 2_576
C4 C17 3.557(7) no . .
C5 C17 3.530(7) no . .
C5 C18 3.485(7) no . .
C15 Cl1 3.433(6) no . 2_576
C15 C16 3.512(8) no . 2_666
C16 C15 3.512(8) no . 2_666
C17 C4 3.557(7) no . .
C17 C5 3.530(7) no . .
C18 O1 3.557(6) no . .
C18 C5 3.485(7) no . .
O1 H4 2.4663 no . .
O1 H6 2.6493 no . .
O1 H9A 2.6109 no . .
O1 H9B 2.5419 no . .
O2 H18 2.4673 no . .
O2 H20 2.6725 no . .
O2 H23A 2.6371 no . .
O2 H23B 2.4847 no . .
N1 H3 2.5874 no . .
N1 H7 2.5384 no . .
N2 H17 2.6126 no . .
N2 H21 2.5252 no . .
C1 H3 3.3973 no . .
C1 H7 3.3484 no . .
C2 H4 3.1998 no . .
C2 H6 3.2246 no . .
C3 H7 3.2319 no . .
C4 H6 3.2284 no . .
C5 H3 3.2563 no . .
C5 H7 3.2508 no . .
C5 H8A 2.6153 no . .
C5 H8B 2.6005 no . .
C6 H4 3.2230 no . .
C6 H8A 2.7412 no . .
C6 H8B 2.7291 no . .
C7 H3 3.2339 no . .
C8 H6 2.5079 no . .
C8 H10A 2.6710 no . .
C8 H10B 2.6606 no . .
C9 H11A 2.7052 no . .
C9 H11B 2.7064 no . .
C10 H8A 2.6482 no . .
C10 H8B 2.7182 no . .
C10 H12A 2.7123 no . .
C10 H12B 2.7342 no . .
C11 H9A 2.7397 no . .
C11 H9B 2.7298 no . .
C11 H13A 2.6980 no . .
C11 H13B 2.6831 no . .
C12 H10A 2.7170 no . .
C12 H10B 2.7182 no . .
C12 H14A 2.7619 no . .
C12 H14B 2.7009 no . .
C12 H14C 3.3382 no . .
C13 H11A 2.6850 no . .
C13 H11B 2.7073 no . .
C14 H12A 2.7207 no . .
C14 H12B 2.7060 no . .
C15 H17 3.4008 no . .
C15 H21 3.3510 no . .
C16 H18 3.1868 no . .
C16 H20 3.2143 no . .
C17 H21 3.3443 no . .
C18 H20 3.2673 no . .
C19 H17 3.3061 no . .
C19 H21 3.2927 no . .
C19 H22A 2.6396 no . .
C19 H22B 2.6274 no . .
C20 H18 3.2576 no . .
C20 H22A 2.7747 no . .
C20 H22B 2.7558 no . .
C21 H17 3.3458 no . .
C22 H20 2.5332 no . .
C22 H24A 2.6593 no . .
C22 H24B 2.6776 no . .
C23 H25A 2.7475 no . .
C23 H25B 2.6892 no . .
C24 H22A 2.6146 no . .
C24 H22B 2.7650 no . .
C24 H26A 2.7149 no . .
C24 H26B 2.7309 no . .
C25 H23A 2.7278 no . .
C25 H23B 2.7455 no . .
C25 H27A 2.7559 no . .
C25 H27B 2.6865 no . .
C26 H24A 2.7571 no . .
C26 H24B 2.6998 no . .
C26 H28A 2.7147 no . .
C26 H28B 2.7238 no . .
C26 H28C 3.3310 no . .
C27 H25A 2.7167 no . .
C27 H25B 2.7326 no . .
C28 H26A 2.7321 no . .
C28 H26B 2.6624 no . .
H3 H4 2.3020 no . .
H6 H7 2.3286 no . .
H6 H8A 2.2995 no . .
H6 H8B 2.2925 no . .
H8A H9A 2.8296 no . .
H8A H9B 2.3797 no . .
H8A H10A 2.8982 no . .
H8A H10B 2.4470 no . .
H8B H9A 2.3285 no . .
H8B H9B 2.8292 no . .
H8B H10A 2.5336 no . .
H8B H10B 2.9869 no . .
H9A H10A 2.3676 no . .
H9A H10B 2.8433 no . .
H9A H11A 2.5517 no . .
H9A H11B 2.9994 no . .
H9B H10A 2.8434 no . .
H9B H10B 2.3754 no . .
H9B H11A 2.9824 no . .
H9B H11B 2.5423 no . .
H10A H11A 2.3280 no . .
H10A H11B 2.8052 no . .
H10A H12A 2.5349 no . .
H10A H12B 3.0065 no . .
H10B H11A 2.8053 no . .
H10B H11B 2.3270 no . .
H10B H12A 2.9742 no . .
H10B H12B 2.5597 no . .
H11A H12A 2.3566 no . .
H11A H12B 2.8219 no . .
H11A H13A 2.5031 no . .
H11A H13B 2.9265 no . .
H11B H12A 2.8219 no . .
H11B H12B 2.3387 no . .
H11B H13A 2.9839 no . .
H11B H13B 2.5111 no . .
H12A H13A 2.3207 no . .
H12A H13B 2.8045 no . .
H12A H14A 3.0599 no . .
H12A H14B 2.5371 no . .
H12A H14C 3.5650 no . .
H12B H13A 2.8045 no . .
H12B H13B 2.3325 no . .
H12B H14A 2.5881 no . .
H12B H14B 2.9438 no . .
H12B H14C 3.5855 no . .
H13A H14A 2.8116 no . .
H13A H14B 2.3615 no . .
H13A H14C 2.2956 no . .
H13B H14A 2.3126 no . .
H13B H14B 2.8129 no . .
H13B H14C 2.3433 no . .
H17 H18 2.3328 no . .
H20 H21 2.3757 no . .
H20 H22A 2.3481 no . .
H20 H22B 2.2973 no . .
H22A H23A 2.8153 no . .
H22A H23B 2.3991 no . .
H22A H24A 2.8225 no . .
H22A H24B 2.4362 no . .
H22B H23A 2.2866 no . .
H22B H23B 2.8139 no . .
H22B H24A 2.5792 no . .
H22B H24B 3.0762 no . .
H23A H24A 2.3697 no . .
H23A H24B 2.8356 no . .
H23A H25A 2.5764 no . .
H23A H25B 2.9372 no . .
H23B H24A 2.8354 no . .
H23B H24B 2.3556 no . .
H23B H25A 3.0538 no . .
H23B H25B 2.5334 no . .
H24A H25A 2.3182 no . .
H24A H25B 2.8158 no . .
H24A H26A 2.5715 no . .
H24A H26B 3.0466 no . .
H24B H25A 2.8159 no . .
H24B H25B 2.3648 no . .
H24B H26A 2.9332 no . .
H24B H26B 2.5272 no . .
H25A H26A 2.3498 no . .
H25A H26B 2.8178 no . .
H25A H27A 2.5781 no . .
H25A H27B 2.9230 no . .
H25B H26A 2.8179 no . .
H25B H26B 2.3368 no . .
H25B H27A 3.0552 no . .
H25B H27B 2.5208 no . .
H26A H27A 2.2968 no . .
H26A H27B 2.8014 no . .
H26A H28A 3.0310 no . .
H26A H28B 2.5839 no . .
H26A H28C 3.5894 no . .
H26B H27A 2.8013 no . .
H26B H27B 2.3536 no . .
H26B H28A 2.5003 no . .
H26B H28B 2.9377 no . .
H26B H28C 3.5351 no . .
H27A H28A 2.8072 no . .
H27A H28B 2.3256 no . .
H27A H28C 2.3157 no . .
H27B H28A 2.3329 no . .
H27B H28B 2.8069 no . .
H27B H28C 2.3085 no . .
Au1 H20 3.5448 no . 1_465
Au1 H20 2.9898 no . 2_566
Au1 H21 3.5337 no . 2_566
Au2 H6 3.0543 no . 2_566
Au2 H21 3.3732 no . 2_566
Cl1 H3 3.3637 no . 2_576
Cl1 H7 3.2880 no . 2_476
Cl1 H17 2.8232 no . 2_576
Cl1 H20 3.3715 no . 2_566
Cl1 H21 3.4910 no . 1_465
Cl1 H22A 3.3621 no . 2_566
Cl1 H22B 3.3133 no . 2_566
Cl1 H24A 3.4920 no . 2_566
Cl2 H3 2.9695 no . 2_576
Cl2 H6 3.4358 no . 2_566
Cl2 H8A 3.5672 no . 2_566
Cl2 H8B 2.9807 no . 2_566
Cl2 H10A 3.2450 no . 2_566
Cl2 H20 3.4051 no . 2_566
Cl2 H22A 3.1235 no . 2_566
Cl2 H22B 3.2801 no . 2_666
O1 H14B 3.5809 no . 1_565
O1 H18 3.3672 no . .
O1 H25A 3.5383 no . 1_465
O1 H26A 3.2270 no . 1_465
O1 H27A 3.1917 no . 1_465
O2 H8B 3.0784 no . .
O2 H9A 3.1770 no . .
N1 H21 3.1584 no . 2_566
N1 H22B 3.1589 no . 1_465
N2 H7 3.2738 no . 2_566
C1 H21 2.9886 no . 2_566
C1 H22B 3.2941 no . 1_465
C2 H22B 3.4456 no . 1_465
C2 H24A 3.1184 no . 1_465
C3 H17 3.2845 no . .
C3 H22B 3.5884 no . 1_465
C3 H23A 3.3918 no . 1_465
C3 H24A 3.1540 no . 1_465
C3 H24B 3.5674 no . 1_565
C4 H12A 3.4086 no . 1_565
C4 H17 3.2965 no . .
C4 H24A 3.2959 no . 1_465
C4 H24B 3.5384 no . 1_565
C4 H25A 3.1273 no . 1_465
C4 H26B 3.2910 no . 1_565
C5 H18 3.5024 no . .
C5 H24A 3.4448 no . 1_465
C5 H25A 3.3615 no . 1_465
C5 H26A 3.1647 no . 1_465
C6 H24A 3.4355 no . 1_465
C6 H26A 3.3284 no . 1_465
C7 H17 3.4632 no . 1_455
C7 H24A 3.2527 no . 1_465
C8 H26A 3.4329 no . 1_465
C8 H27A 3.4568 no . 1_465
C8 H28B 3.4114 no . 1_465
C9 H23B 3.4669 no . .
C9 H27A 3.4744 no . 1_465
C9 H28B 3.4344 no . 1_465
C10 H23A 3.5500 no . 1_455
C10 H23B 3.3515 no . .
C10 H28B 3.5098 no . 1_465
C11 H13A 3.3011 no . 2_655
C11 H14A 3.4942 no . 2_555
C11 H23B 3.3740 no . .
C11 H27B 3.4719 no . 2_655
C12 H4 3.5438 no . 1_545
C12 H14A 3.5085 no . 2_555
C12 H23A 3.4619 no . 1_455
C12 H25A 3.4757 no . 1_455
C12 H25B 3.5632 no . .
C13 H11A 3.2726 no . 2_655
C13 H12B 3.5898 no . 2_555
C13 H13A 3.3429 no . 2_655
C13 H25B 3.5047 no . .
C13 H25B 3.5677 no . 2_655
C14 H12B 3.5729 no . 2_555
C14 H25A 3.4116 no . 1_455
C14 H27A 3.4963 no . 1_455
C14 H28C 3.1441 no . 2_645
C15 H7 3.1070 no . 2_566
C17 H6 3.5293 no . 1_655
C17 H7 3.4769 no . 1_655
C18 H6 3.3215 no . 1_655
C18 H8B 3.4103 no . .
C18 H26A 3.5670 no . 1_565
C19 H8B 3.0505 no . .
C20 H8B 3.5470 no . .
C22 H8B 3.5988 no . .
C22 H10A 3.4627 no . .
C23 H10A 3.4443 no . .
C23 H11A 3.5040 no . .
C23 H12B 3.5175 no . 1_655
C24 H12A 3.5840 no . .
C25 H12B 3.5159 no . 1_655
C25 H13A 3.5258 no . .
C25 H13B 3.5390 no . 2_655
C25 H14A 3.5305 no . 1_655
C26 H4 3.3657 no . 1_545
C26 H8A 3.5642 no . 1_645
C26 H18 3.4539 no . 1_545
C27 H8A 3.5490 no . 1_645
C27 H9B 3.4590 no . 1_645
C27 H11B 3.4919 no . 2_655
C27 H14A 3.5164 no . 1_655
C28 H8A 3.4810 no . 1_645
C28 H9B 3.4146 no . 1_645
C28 H10B 3.5900 no . 1_645
C28 H14C 3.1442 no . 2_645
H3 Cl1 3.3637 no . 2_576
H3 Cl2 2.9695 no . 2_576
H3 H10A 3.5263 no . 1_565
H3 H12A 3.5161 no . 1_565
H3 H17 3.5566 no . .
H3 H22A 3.5661 no . 1_565
H3 H22B 3.4577 no . 1_465
H3 H23A 3.1980 no . 1_465
H3 H24A 3.5853 no . 1_465
H3 H24B 3.0255 no . 1_565
H4 C12 3.5438 no . 1_565
H4 C26 3.3657 no . 1_565
H4 H12A 2.6491 no . 1_565
H4 H14B 3.0378 no . 1_565
H4 H17 3.5810 no . .
H4 H24B 2.9523 no . 1_565
H4 H25A 3.0519 no . 1_465
H4 H26A 3.5381 no . 1_565
H4 H26B 2.4743 no . 1_565
H6 Au2 3.0543 no . 2_566
H6 Cl2 3.4358 no . 2_566
H6 C17 3.5293 no . 1_455
H6 C18 3.3215 no . 1_455
H6 H17 3.4649 no . 1_455
H6 H18 3.0994 no . 1_455
H6 H26A 3.4060 no . 1_465
H7 Cl1 3.2880 no . 2_476
H7 N2 3.2738 no . 2_566
H7 C15 3.1070 no . 2_566
H7 C17 3.4769 no . 1_455
H7 H17 3.0540 no . 1_455
H7 H21 2.8679 no . 2_566
H8A Cl2 3.5672 no . 2_566
H8A C26 3.5642 no . 1_465
H8A C27 3.5490 no . 1_465
H8A C28 3.4810 no . 1_465
H8A H18 2.9988 no . 1_455
H8A H26A 2.7840 no . 1_465
H8A H27A 3.1963 no . 1_465
H8A H28B 2.6989 no . 1_465
H8B Cl2 2.9807 no . 2_566
H8B O2 3.0784 no . .
H8B C18 3.4103 no . .
H8B C19 3.0505 no . .
H8B C20 3.5470 no . .
H8B C22 3.5988 no . .
H8B H18 3.5840 no . .
H8B H22A 3.1473 no . .
H9A O2 3.1770 no . .
H9A H23B 2.7791 no . .
H9A H28A 3.0771 no . 1_565
H9A H28B 3.4313 no . 1_565
H9B C27 3.4590 no . 1_465
H9B C28 3.4146 no . 1_465
H9B H27A 2.7178 no . 1_465
H9B H27B 3.4453 no . 2_655
H9B H28A 3.4984 no . 1_565
H9B H28B 3.0163 no . 1_465
H9B H28C 3.3044 no . 1_465
H9B H28C 3.5443 no . 2_655
H10A Cl2 3.2450 no . 2_566
H10A C22 3.4627 no . .
H10A C23 3.4443 no . .
H10A H3 3.5263 no . 1_545
H10A H22A 2.8751 no . .
H10A H23A 3.3911 no . 1_455
H10A H23B 2.9121 no . .
H10A H24B 3.0492 no . .
H10B C28 3.5900 no . 1_465
H10B H23A 2.9090 no . 1_455
H10B H23B 3.5515 no . 1_455
H10B H28B 2.7950 no . 1_465
H10B H28C 3.5660 no . 1_465
H11A C13 3.2726 no . 2_655
H11A C23 3.5040 no . .
H11A H13A 2.6916 no . 2_655
H11A H13B 3.0434 no . 2_655
H11A H14C 3.3436 no . 2_655
H11A H23B 2.6534 no . .
H11A H24B 3.4392 no . .
H11A H25B 2.9005 no . .
H11A H27B 3.5372 no . 2_655
H11B C27 3.4919 no . 2_655
H11B H13A 3.0941 no . 2_655
H11B H14A 2.7489 no . 2_555
H11B H25B 3.5419 no . 2_655
H11B H27A 3.5936 no . 2_655
H11B H27B 2.5982 no . 2_655
H12A C4 3.4086 no . 1_545
H12A C24 3.5840 no . .
H12A H3 3.5161 no . 1_545
H12A H4 2.6491 no . 1_545
H12A H23A 3.2768 no . 1_455
H12A H24B 2.8623 no . .
H12A H25A 3.2634 no . 1_455
H12A H25B 3.1651 no . .
H12A H26B 3.0202 no . .
H12B C13 3.5898 no . 2_555
H12B C14 3.5729 no . 2_555
H12B C23 3.5175 no . 1_455
H12B C25 3.5159 no . 1_455
H12B H13B 2.8533 no . 2_555
H12B H14A 3.0590 no . 2_555
H12B H14C 3.5979 no . 2_555
H12B H23A 2.8231 no . 1_455
H12B H23B 3.4306 no . 1_455
H12B H25A 2.8787 no . 1_455
H12B H25B 3.3314 no . 1_455
H13A C11 3.3011 no . 2_655
H13A C13 3.3429 no . 2_655
H13A C25 3.5258 no . .
H13A H11A 2.6916 no . 2_655
H13A H11B 3.0941 no . 2_655
H13A H13A 2.7762 no . 2_655
H13A H13B 3.0940 no . 2_655
H13A H25B 2.7248 no . .
H13A H26B 3.2557 no . .
H13A H27B 2.9389 no . .
H13B C25 3.5390 no . 2_655
H13B H11A 3.0434 no . 2_655
H13B H12B 2.8533 no . 2_555
H13B H13A 3.0940 no . 2_655
H13B H13B 3.3861 no . 2_555
H13B H14A 2.9311 no . 2_555
H13B H25A 3.5477 no . 2_655
H13B H25B 2.6914 no . 2_655
H14A C11 3.4942 no . 2_555
H14A C12 3.5085 no . 2_555
H14A C25 3.5305 no . 1_455
H14A C27 3.5164 no . 1_455
H14A H11B 2.7489 no . 2_555
H14A H12B 3.0590 no . 2_555
H14A H13B 2.9311 no . 2_555
H14A H25A 2.9052 no . 1_455
H14A H25B 3.3342 no . 1_455
H14A H27A 2.9720 no . 1_455
H14A H27B 3.2193 no . 1_455
H14A H28C 3.1596 no . 2_645
H14B O1 3.5809 no . 1_545
H14B H4 3.0378 no . 1_545
H14B H25A 3.1312 no . 1_455
H14B H26B 2.8653 no . .
H14B H27A 3.2042 no . 1_455
H14B H27B 3.3665 no . .
H14B H28A 2.9336 no . .
H14B H28C 3.2936 no . 2_645
H14C C28 3.1442 no . 2_645
H14C H11A 3.3436 no . 2_655
H14C H12B 3.5979 no . 2_555
H14C H27B 3.4693 no . .
H14C H28A 3.4376 no . .
H14C H28A 3.1950 no . 2_645
H14C H28B 3.2558 no . 2_645
H14C H28C 2.5139 no . 2_645
H17 Cl1 2.8232 no . 2_576
H17 C3 3.2845 no . .
H17 C4 3.2965 no . .
H17 C7 3.4632 no . 1_655
H17 H3 3.5566 no . .
H17 H4 3.5810 no . .
H17 H6 3.4649 no . 1_655
H17 H7 3.0540 no . 1_655
H18 O1 3.3672 no . .
H18 C5 3.5024 no . .
H18 C26 3.4539 no . 1_565
H18 H6 3.0994 no . 1_655
H18 H8A 2.9988 no . 1_655
H18 H8B 3.5840 no . .
H18 H26A 2.7136 no . 1_565
H18 H26B 3.3420 no . 1_565
H18 H28B 3.1681 no . 1_565
H20 Au1 3.5448 no . 1_645
H20 Au1 2.9898 no . 2_566
H20 Cl1 3.3715 no . 2_566
H20 Cl2 3.4051 no . 2_566
H21 Au1 3.5337 no . 2_566
H21 Au2 3.3732 no . 2_566
H21 Cl1 3.4910 no . 1_645
H21 N1 3.1584 no . 2_566
H21 C1 2.9886 no . 2_566
H21 H7 2.8679 no . 2_566
H22A Cl1 3.3621 no . 2_566
H22A Cl2 3.1235 no . 2_566
H22A H3 3.5661 no . 1_545
H22A H8B 3.1473 no . .
H22A H10A 2.8751 no . .
H22B Cl1 3.3133 no . 2_566
H22B Cl2 3.2801 no . 2_666
H22B N1 3.1589 no . 1_645
H22B C1 3.2941 no . 1_645
H22B C2 3.4456 no . 1_645
H22B C3 3.5884 no . 1_645
H22B H3 3.4577 no . 1_645
H23A C3 3.3918 no . 1_645
H23A C10 3.5500 no . 1_655
H23A C12 3.4619 no . 1_655
H23A H3 3.1980 no . 1_645
H23A H10A 3.3911 no . 1_655
H23A H10B 2.9090 no . 1_655
H23A H12A 3.2768 no . 1_655
H23A H12B 2.8231 no . 1_655
H23B C9 3.4669 no . .
H23B C10 3.3515 no . .
H23B C11 3.3740 no . .
H23B H9A 2.7791 no . .
H23B H10A 2.9121 no . .
H23B H10B 3.5515 no . 1_655
H23B H11A 2.6534 no . .
H23B H12B 3.4306 no . 1_655
H24A Cl1 3.4920 no . 2_566
H24A C2 3.1184 no . 1_645
H24A C3 3.1540 no . 1_645
H24A C4 3.2959 no . 1_645
H24A C5 3.4448 no . 1_645
H24A C6 3.4355 no . 1_645
H24A C7 3.2527 no . 1_645
H24A H3 3.5853 no . 1_645
H24B C3 3.5674 no . 1_545
H24B C4 3.5384 no . 1_545
H24B H3 3.0255 no . 1_545
H24B H4 2.9523 no . 1_545
H24B H10A 3.0492 no . .
H24B H11A 3.4392 no . .
H24B H12A 2.8623 no . .
H25A O1 3.5383 no . 1_645
H25A C4 3.1273 no . 1_645
H25A C5 3.3615 no . 1_645
H25A C12 3.4757 no . 1_655
H25A C14 3.4116 no . 1_655
H25A H4 3.0519 no . 1_645
H25A H12A 3.2634 no . 1_655
H25A H12B 2.8787 no . 1_655
H25A H13B 3.5477 no . 2_655
H25A H14A 2.9052 no . 1_655
H25A H14B 3.1312 no . 1_655
H25B C12 3.5632 no . .
H25B C13 3.5047 no . .
H25B C13 3.5677 no . 2_655
H25B H11A 2.9005 no . .
H25B H11B 3.5419 no . 2_655
H25B H12A 3.1651 no . .
H25B H12B 3.3314 no . 1_655
H25B H13A 2.7248 no . .
H25B H13B 2.6914 no . 2_655
H25B H14A 3.3342 no . 1_655
H26A O1 3.2270 no . 1_645
H26A C5 3.1647 no . 1_645
H26A C6 3.3284 no . 1_645
H26A C8 3.4329 no . 1_645
H26A C18 3.5670 no . 1_545
H26A H4 3.5381 no . 1_545
H26A H6 3.4060 no . 1_645
H26A H8A 2.7840 no . 1_645
H26A H18 2.7136 no . 1_545
H26B C4 3.2910 no . 1_545
H26B H4 2.4743 no . 1_545
H26B H12A 3.0202 no . .
H26B H13A 3.2557 no . .
H26B H14B 2.8653 no . .
H26B H18 3.3420 no . 1_545
H27A O1 3.1917 no . 1_645
H27A C8 3.4568 no . 1_645
H27A C9 3.4744 no . 1_645
H27A C14 3.4963 no . 1_655
H27A H8A 3.1963 no . 1_645
H27A H9B 2.7178 no . 1_645
H27A H11B 3.5936 no . 2_655
H27A H14A 2.9720 no . 1_655
H27A H14B 3.2042 no . 1_655
H27A H28C 3.4582 no . 2_745
H27B C11 3.4719 no . 2_655
H27B H9B 3.4453 no . 2_655
H27B H11A 3.5372 no . 2_655
H27B H11B 2.5982 no . 2_655
H27B H13A 2.9389 no . .
H27B H14A 3.2193 no . 1_655
H27B H14B 3.3665 no . .
H27B H14C 3.4693 no . .
H28A H9A 3.0771 no . 1_545
H28A H9B 3.4984 no . 1_545
H28A H14B 2.9336 no . .
H28A H14C 3.4376 no . .
H28A H14C 3.1950 no . 2_645
H28B C8 3.4114 no . 1_645
H28B C9 3.4344 no . 1_645
H28B C10 3.5098 no . 1_645
H28B H8A 2.6989 no . 1_645
H28B H9A 3.4313 no . 1_545
H28B H9B 3.0163 no . 1_645
H28B H10B 2.7950 no . 1_645
H28B H14C 3.2558 no . 2_645
H28B H18 3.1681 no . 1_545
H28C C14 3.1441 no . 2_645
H28C H9B 3.3044 no . 1_645
H28C H9B 3.5443 no . 2_655
H28C H10B 3.5660 no . 1_645
H28C H14A 3.1596 no . 2_645
H28C H14B 3.2936 no . 2_645
H28C H14C 2.5139 no . 2_645
H28C H27A 3.4582 no . 2_745

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

_database_code_depnum_ccdc_archive 'CCDC 965150'
