# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Autrpy_am-Cl-py

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

_chemical_formula_sum            'C20 H17 Au Cl3 N5 O9'
_chemical_formula_moiety         'C20 H17 Au Cl3 N5 O9'
_chemical_formula_weight         774.71
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.46477(15)
_cell_length_b                   15.5297(3)
_cell_length_c                   18.5374(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.4706(10)
_cell_angle_gamma                90.0000
_cell_volume                     2425.74(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14056
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496.00
_exptl_absorpt_coefficient_mu    14.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_T_max  0.227

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27092
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_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 > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4448
_reflns_number_gt                3903
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0997
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4448
_refine_ls_number_parameters     343
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0438P)²+3.8350P] 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          0.001
_refine_diff_density_max         2.340
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -4.4197 7.2980
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
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 0.47125(3) 0.693416(15) 0.224200(12) 0.03048(11) Uani 1.0 4 d . . .
Cl1 Cl 0.3924(3) 0.55922(12) -0.12591(9) 0.0594(5) Uani 1.0 4 d . . .
Cl2 Cl 0.87800(19) 0.75795(11) 0.50842(9) 0.0470(4) Uani 1.0 4 d . . .
Cl3 Cl 0.57811(17) 0.57109(9) -0.30287(9) 0.0414(4) Uani 1.0 4 d . . .
O1 O 0.7624(6) 0.7287(4) 0.5549(3) 0.0554(13) Uani 1.0 4 d . . .
O2 O 0.8006(7) 0.7830(4) 0.4391(3) 0.0710(16) Uani 1.0 4 d . . .
O3 O 0.9848(8) 0.6883(4) 0.4983(4) 0.086(3) Uani 1.0 4 d . . .
O4 O 0.9597(8) 0.8288(4) 0.5421(4) 0.090(2) Uani 1.0 4 d . . .
O5 O 0.4116(7) 0.5697(4) -0.3121(5) 0.113(3) Uani 1.0 4 d . . .
O6 O 0.6419(7) 0.4977(4) -0.2670(4) 0.0772(17) Uani 1.0 4 d . . .
O7 O 0.6330(7) 0.6452(4) -0.2657(4) 0.094(3) Uani 1.0 4 d . . .
O8 O 0.6360(11) 0.5712(7) -0.3700(4) 0.152(4) Uani 1.0 4 d . . .
O9 O 0.8837(8) 0.5212(4) 0.5525(4) 0.096(2) Uani 1.0 4 d . . .
N1 N 0.6890(6) 0.6381(3) 0.2412(3) 0.0332(11) Uani 1.0 4 d . . .
N2 N 0.4760(6) 0.6719(3) 0.3286(3) 0.0301(11) Uani 1.0 4 d . . .
N3 N 0.2581(6) 0.7452(3) 0.2421(3) 0.0365(12) Uani 1.0 4 d . . .
N4 N 0.4502(7) 0.7140(4) 0.1181(3) 0.0381(12) Uani 1.0 4 d . . .
N5 N 0.2909(6) 0.5953(4) 0.1065(3) 0.0404(12) Uani 1.0 4 d . . .
C1 C 0.7962(8) 0.6286(4) 0.1924(4) 0.0450(16) Uani 1.0 4 d . . .
C2 C 0.9402(8) 0.5926(5) 0.2121(4) 0.0488(17) Uani 1.0 4 d . . .
C3 C 0.9777(8) 0.5652(5) 0.2814(4) 0.0484(17) Uani 1.0 4 d . . .
C4 C 0.8685(8) 0.5746(4) 0.3332(4) 0.0449(16) Uani 1.0 4 d . . .
C5 C 0.7255(7) 0.6122(4) 0.3116(4) 0.0344(13) Uani 1.0 4 d . . .
C6 C 0.5996(7) 0.6278(4) 0.3607(3) 0.0345(13) Uani 1.0 4 d . . .
C7 C 0.5963(8) 0.6015(4) 0.4322(4) 0.0411(15) Uani 1.0 4 d . . .
C8 C 0.4629(9) 0.6219(5) 0.4674(4) 0.0468(16) Uani 1.0 4 d . . .
C9 C 0.3361(8) 0.6674(5) 0.4322(4) 0.0405(15) Uani 1.0 4 d . . .
C10 C 0.3456(8) 0.6918(4) 0.3619(4) 0.0350(14) Uani 1.0 4 d . . .
C11 C 0.2277(7) 0.7388(4) 0.3125(4) 0.0359(13) Uani 1.0 4 d . . .
C12 C 0.0909(8) 0.7753(5) 0.3347(4) 0.0457(16) Uani 1.0 4 d . . .
C13 C -0.0148(9) 0.8174(5) 0.2847(5) 0.0505(18) Uani 1.0 4 d . . .
C14 C 0.0190(9) 0.8214(5) 0.2135(5) 0.0485(17) Uani 1.0 4 d . . .
C15 C 0.1576(8) 0.7850(4) 0.1933(4) 0.0397(15) Uani 1.0 4 d . . .
C16 C 0.3899(7) 0.6470(4) 0.0750(3) 0.0340(13) Uani 1.0 4 d . . .
C17 C 0.4270(7) 0.6366(4) 0.0040(3) 0.0376(14) Uani 1.0 4 d . . .
C18 C 0.3535(8) 0.5732(5) -0.0365(4) 0.0423(15) Uani 1.0 4 d . . .
C19 C 0.2470(7) 0.5175(5) -0.0068(4) 0.0467(16) Uani 1.0 4 d . . .
C20 C 0.2243(8) 0.5312(5) 0.0649(4) 0.0494(17) Uani 1.0 4 d . . .
H1 H 0.7709 0.6471 0.1438 0.0540 Uiso 1.0 4 calc R . .
H2 H 1.0151 0.5865 0.1774 0.0586 Uiso 1.0 4 calc R . .
H3 H 1.0783 0.5396 0.2947 0.0581 Uiso 1.0 4 calc R . .
H4 H 0.4777 0.7633 0.0995 0.0457 Uiso 1.0 4 calc R . .
H4A H 0.8929 0.5554 0.3816 0.0539 Uiso 1.0 4 calc R . .
H7 H 0.6825 0.5705 0.4564 0.0493 Uiso 1.0 4 calc R . .
H8 H 0.4582 0.6045 0.5162 0.0561 Uiso 1.0 4 calc R . .
H9 H 0.2454 0.6811 0.4564 0.0486 Uiso 1.0 4 calc R . .
H12 H 0.0695 0.7715 0.3840 0.0549 Uiso 1.0 4 calc R . .
H13 H -0.1086 0.8430 0.2994 0.0606 Uiso 1.0 4 calc R . .
H14 H -0.0527 0.8491 0.1783 0.0582 Uiso 1.0 4 calc R . .
H15 H 0.1813 0.7885 0.1443 0.0476 Uiso 1.0 4 calc R . .
H17 H 0.5021 0.6732 -0.0156 0.0452 Uiso 1.0 4 calc R . .
H19 H 0.1935 0.4729 -0.0344 0.0561 Uiso 1.0 4 calc R . .
H20 H 0.1564 0.4924 0.0869 0.0592 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_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 N1 2.031(5) yes . .
Au1 N2 1.960(5) yes . .
Au1 N3 2.032(5) yes . .
Au1 N4 1.984(5) yes . .
Cl1 C18 1.733(7) yes . .
Cl2 O1 1.437(6) yes . .
Cl2 O2 1.440(6) yes . .
Cl2 O3 1.434(7) yes . .
Cl2 O4 1.413(7) yes . .
Cl3 O5 1.403(6) yes . .
Cl3 O6 1.401(6) yes . .
Cl3 O7 1.399(6) yes . .
Cl3 O8 1.379(8) yes . .
N1 C1 1.350(9) yes . .
N1 C5 1.372(8) yes . .
N2 C6 1.341(8) yes . .
N2 C10 1.351(9) yes . .
N3 C11 1.357(8) yes . .
N3 C15 1.334(8) yes . .
N4 C16 1.381(8) yes . .
N5 C16 1.334(8) yes . .
N5 C20 1.348(9) yes . .
C1 C2 1.359(9) yes . .
C2 C3 1.361(11) yes . .
C3 C4 1.403(11) yes . .
C4 C5 1.369(9) yes . .
C5 C6 1.487(9) yes . .
C6 C7 1.389(9) yes . .
C7 C8 1.394(10) yes . .
C8 C9 1.394(9) yes . .
C9 C10 1.366(9) yes . .
C10 C11 1.481(9) yes . .
C11 C12 1.386(9) yes . .
C12 C13 1.388(10) yes . .
C13 C14 1.379(12) yes . .
C14 C15 1.386(10) yes . .
C16 C17 1.391(9) yes . .
C17 C18 1.355(9) yes . .
C18 C19 1.399(10) yes . .
C19 C20 1.378(10) yes . .
N4 H4 0.880 no . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4A 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 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
N1 Au1 N2 80.9(2) yes . . .
N1 Au1 N3 161.7(2) yes . . .
N1 Au1 N4 102.5(2) yes . . .
N2 Au1 N3 80.85(19) yes . . .
N2 Au1 N4 176.0(2) yes . . .
N3 Au1 N4 95.8(2) yes . . .
O1 Cl2 O2 110.0(4) yes . . .
O1 Cl2 O3 108.3(4) yes . . .
O1 Cl2 O4 108.3(4) yes . . .
O2 Cl2 O3 109.0(4) yes . . .
O2 Cl2 O4 110.2(4) yes . . .
O3 Cl2 O4 110.9(4) yes . . .
O5 Cl3 O6 112.5(4) yes . . .
O5 Cl3 O7 110.8(4) yes . . .
O5 Cl3 O8 109.2(6) yes . . .
O6 Cl3 O7 110.0(4) yes . . .
O6 Cl3 O8 105.9(5) yes . . .
O7 Cl3 O8 108.3(5) yes . . .
Au1 N1 C1 126.9(4) yes . . .
Au1 N1 C5 113.0(4) yes . . .
C1 N1 C5 120.0(5) yes . . .
Au1 N2 C6 117.9(4) yes . . .
Au1 N2 C10 118.1(4) yes . . .
C6 N2 C10 123.4(5) yes . . .
Au1 N3 C11 112.4(4) yes . . .
Au1 N3 C15 126.2(5) yes . . .
C11 N3 C15 121.3(6) yes . . .
Au1 N4 C16 116.5(4) yes . . .
C16 N5 C20 116.1(6) yes . . .
N1 C1 C2 120.5(7) yes . . .
C1 C2 C3 120.4(7) yes . . .
C2 C3 C4 120.2(7) yes . . .
C3 C4 C5 117.8(6) yes . . .
N1 C5 C4 121.1(6) yes . . .
N1 C5 C6 115.2(5) yes . . .
C4 C5 C6 123.8(6) yes . . .
N2 C6 C5 112.6(5) yes . . .
N2 C6 C7 119.2(6) yes . . .
C5 C6 C7 128.1(6) yes . . .
C6 C7 C8 118.0(6) yes . . .
C7 C8 C9 121.2(6) yes . . .
C8 C9 C10 118.3(6) yes . . .
N2 C10 C9 119.8(6) yes . . .
N2 C10 C11 111.2(6) yes . . .
C9 C10 C11 128.9(6) yes . . .
N3 C11 C10 116.9(6) yes . . .
N3 C11 C12 119.7(6) yes . . .
C10 C11 C12 123.4(6) yes . . .
C11 C12 C13 119.9(7) yes . . .
C12 C13 C14 118.7(7) yes . . .
C13 C14 C15 119.9(7) yes . . .
N3 C15 C14 120.5(7) yes . . .
N4 C16 N5 114.4(5) yes . . .
N4 C16 C17 122.0(6) yes . . .
N5 C16 C17 123.5(6) yes . . .
C16 C17 C18 118.4(6) yes . . .
Cl1 C18 C17 120.1(5) yes . . .
Cl1 C18 C19 119.2(5) yes . . .
C17 C18 C19 120.6(6) yes . . .
C18 C19 C20 116.1(6) yes . . .
N5 C20 C19 125.1(7) yes . . .
Au1 N4 H4 121.769 no . . .
C16 N4 H4 121.776 no . . .
N1 C1 H1 119.753 no . . .
C2 C1 H1 119.749 no . . .
C1 C2 H2 119.814 no . . .
C3 C2 H2 119.820 no . . .
C2 C3 H3 119.890 no . . .
C4 C3 H3 119.875 no . . .
C3 C4 H4A 121.105 no . . .
C5 C4 H4A 121.111 no . . .
C6 C7 H7 120.992 no . . .
C8 C7 H7 120.997 no . . .
C7 C8 H8 119.375 no . . .
C9 C8 H8 119.376 no . . .
C8 C9 H9 120.846 no . . .
C10 C9 H9 120.863 no . . .
C11 C12 H12 120.051 no . . .
C13 C12 H12 120.058 no . . .
C12 C13 H13 120.639 no . . .
C14 C13 H13 120.629 no . . .
C13 C14 H14 120.040 no . . .
C15 C14 H14 120.049 no . . .
N3 C15 H15 119.780 no . . .
C14 C15 H15 119.765 no . . .
C16 C17 H17 120.806 no . . .
C18 C17 H17 120.812 no . . .
C18 C19 H19 121.960 no . . .
C20 C19 H19 121.945 no . . .
N5 C20 H20 117.440 no . . .
C19 C20 H20 117.448 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
N1 Au1 N2 C6 -5.7(3) no . . . .
N1 Au1 N2 C10 -176.9(4) no . . . .
N2 Au1 N1 C1 -175.2(4) no . . . .
N2 Au1 N1 C5 2.2(3) no . . . .
N1 Au1 N4 C16 87.0(4) no . . . .
N4 Au1 N1 C1 6.9(4) no . . . .
N4 Au1 N1 C5 -175.7(3) no . . . .
N2 Au1 N3 C11 -0.3(3) no . . . .
N2 Au1 N3 C15 176.8(4) no . . . .
N3 Au1 N2 C6 176.1(4) no . . . .
N3 Au1 N2 C10 4.9(3) no . . . .
N3 Au1 N4 C16 -94.1(4) no . . . .
N4 Au1 N3 C11 177.5(3) no . . . .
N4 Au1 N3 C15 -5.4(4) no . . . .
Au1 N1 C1 C2 177.8(4) no . . . .
Au1 N1 C5 C4 -179.2(4) no . . . .
Au1 N1 C5 C6 1.1(6) no . . . .
C1 N1 C5 C4 -1.6(8) no . . . .
C1 N1 C5 C6 178.7(5) no . . . .
C5 N1 C1 C2 0.6(8) no . . . .
Au1 N2 C6 C5 7.6(6) no . . . .
Au1 N2 C6 C7 -171.4(3) no . . . .
Au1 N2 C10 C9 171.3(4) no . . . .
Au1 N2 C10 C11 -7.9(6) no . . . .
C6 N2 C10 C9 0.6(8) no . . . .
C6 N2 C10 C11 -178.6(5) no . . . .
C10 N2 C6 C5 178.3(5) no . . . .
C10 N2 C6 C7 -0.8(8) no . . . .
Au1 N3 C11 C10 -3.8(6) no . . . .
Au1 N3 C11 C12 176.5(4) no . . . .
Au1 N3 C15 C14 -176.7(4) no . . . .
C11 N3 C15 C14 0.2(9) no . . . .
C15 N3 C11 C10 178.9(5) no . . . .
C15 N3 C11 C12 -0.8(8) no . . . .
Au1 N4 C16 N5 28.9(6) no . . . .
Au1 N4 C16 C17 -152.9(4) no . . . .
C16 N5 C20 C19 -2.2(9) no . . . .
C20 N5 C16 N4 177.3(5) no . . . .
C20 N5 C16 C17 -0.9(8) no . . . .
N1 C1 C2 C3 0.4(10) no . . . .
C1 C2 C3 C4 -0.5(10) no . . . .
C2 C3 C4 C5 -0.4(9) no . . . .
C3 C4 C5 N1 1.5(9) no . . . .
C3 C4 C5 C6 -178.9(5) no . . . .
N1 C5 C6 N2 -5.6(7) no . . . .
N1 C5 C6 C7 173.4(5) no . . . .
C4 C5 C6 N2 174.8(5) no . . . .
C4 C5 C6 C7 -6.3(9) no . . . .
N2 C6 C7 C8 0.4(8) no . . . .
C5 C6 C7 C8 -178.5(5) no . . . .
C6 C7 C8 C9 -0.0(9) no . . . .
C7 C8 C9 C10 -0.1(10) no . . . .
C8 C9 C10 N2 -0.2(9) no . . . .
C8 C9 C10 C11 178.9(5) no . . . .
N2 C10 C11 N3 7.6(7) no . . . .
N2 C10 C11 C12 -172.7(5) no . . . .
C9 C10 C11 N3 -171.6(6) no . . . .
C9 C10 C11 C12 8.2(10) no . . . .
N3 C11 C12 C13 0.5(9) no . . . .
C10 C11 C12 C13 -179.2(5) no . . . .
C11 C12 C13 C14 0.4(10) no . . . .
C12 C13 C14 C15 -1.1(10) no . . . .
C13 C14 C15 N3 0.8(10) no . . . .
N4 C16 C17 C18 -174.9(5) no . . . .
N5 C16 C17 C18 3.1(9) no . . . .
C16 C17 C18 Cl1 178.6(5) no . . . .
C16 C17 C18 C19 -2.2(9) no . . . .
Cl1 C18 C19 C20 178.7(4) no . . . .
C17 C18 C19 C20 -0.6(9) no . . . .
C18 C19 C20 N5 2.9(10) 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
Au1 N5 2.963(5) no . .
N1 C3 2.732(8) no . .
N2 C8 2.699(8) no . .
N3 N5 3.457(7) no . .
N3 C13 2.750(9) no . .
N4 C1 3.387(8) no . .
N4 C15 3.154(9) no . .
N4 C20 3.511(9) no . .
N5 C15 3.590(9) no . .
N5 C18 2.774(9) no . .
C1 C4 2.755(10) no . .
C2 C5 2.726(10) no . .
C4 C7 3.108(10) no . .
C6 C9 2.769(9) no . .
C7 C10 2.764(9) no . .
C9 C12 3.109(9) no . .
C11 C14 2.742(9) no . .
C12 C15 2.738(10) no . .
C16 C19 2.730(9) no . .
C17 C20 2.697(10) no . .
Au1 O6 3.240(6) no . 3_665
Au1 O7 2.853(5) no . 4_565
Cl1 O5 3.475(9) no . .
Cl1 N5 3.591(6) no . 3_665
Cl1 C1 3.492(7) no . 3_665
Cl1 C11 3.575(7) no . 4_564
Cl2 C7 3.598(7) no . .
Cl3 C6 3.556(6) no . 3_665
O1 O8 3.059(11) no . 1_556
O1 O9 3.384(9) no . .
O1 N4 3.121(8) no . 4_565
O1 C1 3.369(9) no . 4_565
O1 C7 3.231(8) no . .
O1 C8 3.321(8) no . .
O1 C14 3.571(9) no . 4_665
O1 C17 3.579(8) no . 4_565
O2 C5 3.568(8) no . .
O2 C6 3.216(8) no . .
O2 C7 3.303(9) no . .
O2 C12 3.272(9) no . 1_655
O2 C13 3.430(10) no . 1_655
O3 O9 2.940(9) no . .
O3 O9 3.593(9) no . 3_766
O3 C4 3.589(10) no . .
O3 C9 3.338(10) no . 1_655
O3 C12 3.514(10) no . 1_655
O4 N5 3.167(8) no . 4_665
O4 C1 3.294(11) no . 4_565
O4 C2 3.400(11) no . 4_565
O4 C15 3.591(10) no . 4_665
O4 C19 3.444(9) no . 2_655
O4 C19 3.584(10) no . 4_665
O4 C20 3.121(10) no . 4_665
O5 Cl1 3.475(9) no . .
O5 N3 3.349(8) no . 4_564
O5 C4 3.259(9) no . 3_665
O5 C5 3.055(8) no . 3_665
O5 C6 3.195(9) no . 3_665
O5 C7 3.464(10) no . 3_665
O5 C15 3.125(9) no . 4_564
O6 Au1 3.240(6) no . 3_665
O6 N1 3.575(8) no . 3_665
O6 N2 3.003(7) no . 3_665
O6 N5 3.309(8) no . 3_665
O6 C3 3.399(10) no . 3_765
O6 C5 3.575(8) no . 3_665
O6 C6 3.212(8) no . 3_665
O6 C10 3.435(8) no . 3_665
O7 Au1 2.853(5) no . 4_564
O7 N1 3.398(7) no . 4_564
O7 N4 3.343(8) no . 4_564
O7 C13 3.093(9) no . 4_664
O7 C14 3.366(10) no . 4_664
O8 O1 3.059(11) no . 1_554
O8 O9 2.764(11) no . 1_554
O8 C7 3.458(12) no . 3_665
O8 C8 3.320(10) no . 1_554
O8 C8 3.559(12) no . 3_665
O9 O1 3.384(9) no . .
O9 O3 2.940(9) no . .
O9 O3 3.593(9) no . 3_766
O9 O8 2.764(11) no . 1_556
O9 O9 2.971(10) no . 3_766
O9 C3 3.459(10) no . 3_766
O9 C4 3.202(9) no . 3_766
O9 C7 3.378(9) no . .
O9 C9 3.496(10) no . 3_666
N1 O6 3.575(8) no . 3_665
N1 O7 3.398(7) no . 4_565
N2 O6 3.003(7) no . 3_665
N3 O5 3.349(8) no . 4_565
N3 C2 3.589(9) no . 1_455
N4 O1 3.121(8) no . 4_564
N4 O7 3.343(8) no . 4_565
N5 Cl1 3.591(6) no . 3_665
N5 O4 3.167(8) no . 4_464
N5 O6 3.309(8) no . 3_665
C1 Cl1 3.492(7) no . 3_665
C1 O1 3.369(9) no . 4_564
C1 O4 3.294(11) no . 4_564
C1 C14 3.541(10) no . 1_655
C2 O4 3.400(11) no . 4_564
C2 N3 3.589(9) no . 1_655
C2 C15 3.544(10) no . 1_655
C3 O6 3.399(10) no . 3_765
C3 O9 3.459(10) no . 3_766
C3 C11 3.442(9) no . 1_655
C3 C12 3.516(10) no . 1_655
C4 O3 3.589(10) no . .
C4 O5 3.259(9) no . 3_665
C4 O9 3.202(9) no . 3_766
C5 O2 3.568(8) no . .
C5 O5 3.055(8) no . 3_665
C5 O6 3.575(8) no . 3_665
C6 Cl3 3.556(6) no . 3_665
C6 O2 3.216(8) no . .
C6 O5 3.195(9) no . 3_665
C6 O6 3.212(8) no . 3_665
C7 Cl2 3.598(7) no . .
C7 O1 3.231(8) no . .
C7 O2 3.303(9) no . .
C7 O5 3.464(10) no . 3_665
C7 O8 3.458(12) no . 3_665
C7 O9 3.378(9) no . .
C8 O1 3.321(8) no . .
C8 O8 3.320(10) no . 1_556
C8 O8 3.559(12) no . 3_665
C9 O3 3.338(10) no . 1_455
C9 O9 3.496(10) no . 3_666
C9 C17 3.381(9) no . 4_565
C10 O6 3.435(8) no . 3_665
C11 Cl1 3.575(7) no . 4_565
C11 C3 3.442(9) no . 1_455
C12 O2 3.272(9) no . 1_455
C12 O3 3.514(10) no . 1_455
C12 C3 3.516(10) no . 1_455
C13 O2 3.430(10) no . 1_455
C13 O7 3.093(9) no . 4_465
C14 O1 3.571(9) no . 4_464
C14 O7 3.366(10) no . 4_465
C14 C1 3.541(10) no . 1_455
C15 O4 3.591(10) no . 4_464
C15 O5 3.125(9) no . 4_565
C15 C2 3.544(10) no . 1_455
C17 O1 3.579(8) no . 4_564
C17 C9 3.381(9) no . 4_564
C18 C18 3.537(9) no . 3_665
C19 O4 3.444(9) no . 2_645
C19 O4 3.584(10) no . 4_464
C20 O4 3.121(10) no . 4_464
Au1 H1 3.1450 no . .
Au1 H15 3.1153 no . .
Cl1 H17 2.7961 no . .
Cl1 H19 2.8375 no . .
N1 H2 3.2065 no . .
N1 H4A 3.2481 no . .
N2 H7 3.2182 no . .
N2 H9 3.2139 no . .
N3 H4 3.3861 no . .
N3 H12 3.2289 no . .
N3 H14 3.2138 no . .
N4 H1 2.9035 no . .
N4 H15 2.6386 no . .
N4 H17 2.6348 no . .
N5 H4 3.0605 no . .
N5 H15 3.2364 no . .
N5 H17 3.2483 no . .
N5 H19 3.2709 no . .
C1 H3 3.2160 no . .
C2 H4A 3.2569 no . .
C3 H1 3.2155 no . .
C4 H2 3.2551 no . .
C4 H7 2.8951 no . .
C5 H1 3.2160 no . .
C5 H3 3.2344 no . .
C5 H7 2.8181 no . .
C6 H4A 2.7195 no . .
C6 H8 3.2448 no . .
C7 H4A 2.8532 no . .
C7 H9 3.2878 no . .
C9 H7 3.2886 no . .
C9 H12 2.8490 no . .
C10 H8 3.2267 no . .
C10 H12 2.7095 no . .
C11 H9 2.8047 no . .
C11 H13 3.2631 no . .
C11 H15 3.2002 no . .
C12 H9 2.8948 no . .
C12 H14 3.2434 no . .
C13 H15 3.2494 no . .
C14 H12 3.2422 no . .
C15 H4 3.3728 no . .
C15 H13 3.2557 no . .
C16 H1 3.3529 no . .
C16 H15 3.1672 no . .
C16 H20 3.1303 no . .
C17 H4 2.6540 no . .
C17 H19 3.2571 no . .
C18 H20 3.2120 no . .
C19 H17 3.2563 no . .
H1 H2 2.3026 no . .
H1 H4 3.1144 no . .
H1 H17 3.5756 no . .
H2 H3 2.3071 no . .
H3 H4A 2.3665 no . .
H4 H15 2.7452 no . .
H4 H17 2.5758 no . .
H4A H7 2.3698 no . .
H7 H8 2.3491 no . .
H8 H9 2.3469 no . .
H9 H12 2.3684 no . .
H12 H13 2.3484 no . .
H13 H14 2.3384 no . .
H14 H15 2.3336 no . .
H19 H20 2.3194 no . .
Cl1 H1 3.4927 no . 3_665
Cl2 H1 3.1191 no . 4_565
Cl2 H7 3.4406 no . .
Cl2 H9 3.5491 no . 1_655
Cl2 H12 2.9511 no . 1_655
Cl2 H14 3.5603 no . 4_665
Cl2 H15 3.4957 no . 4_665
Cl2 H17 3.3456 no . 4_565
Cl2 H19 3.4353 no . 2_655
Cl3 H3 3.3699 no . 3_765
Cl3 H4 3.2120 no . 4_564
Cl3 H8 3.4489 no . 1_554
Cl3 H13 3.3833 no . 4_664
Cl3 H14 3.4106 no . 4_664
O1 H1 2.5338 no . 4_565
O1 H4 2.6243 no . 4_565
O1 H7 3.0971 no . .
O1 H8 3.2422 no . .
O1 H14 2.9095 no . 4_665
O1 H17 2.8861 no . 4_565
O2 H7 3.4713 no . .
O2 H12 2.5889 no . 1_655
O2 H13 2.9238 no . 1_655
O2 H17 2.8207 no . 4_565
O2 H19 3.4367 no . 2_655
O2 H20 3.3132 no . 2_655
O3 H4A 3.0364 no . .
O3 H7 3.1809 no . .
O3 H9 2.4096 no . 1_655
O3 H12 2.6390 no . 1_655
O3 H14 3.4320 no . 4_665
O3 H15 3.0597 no . 4_665
O4 H1 2.6130 no . 4_565
O4 H2 2.8321 no . 4_565
O4 H12 3.2811 no . 1_655
O4 H15 3.1220 no . 4_665
O4 H19 2.5841 no . 2_655
O4 H20 3.5618 no . 2_655
O4 H20 3.3021 no . 4_665
O5 H4 3.1461 no . 4_564
O5 H4A 3.3835 no . 3_665
O5 H7 3.4815 no . 3_665
O5 H8 3.2882 no . 1_554
O5 H15 3.0013 no . 4_564
O6 H2 3.4614 no . 3_765
O6 H3 2.5381 no . 3_765
O6 H13 3.4063 no . 4_664
O7 H4 3.0597 no . 4_564
O7 H13 2.4019 no . 4_664
O7 H14 2.9477 no . 4_664
O8 H3 3.1799 no . 3_765
O8 H4 2.9289 no . 4_564
O8 H7 3.2806 no . 1_554
O8 H8 2.5258 no . 1_554
O8 H14 2.9713 no . 4_664
O9 H3 2.9738 no . 3_766
O9 H4A 3.2199 no . .
O9 H4A 2.4577 no . 3_766
O9 H7 2.4665 no . .
O9 H9 3.3248 no . 3_666
O9 H14 3.0903 no . 4_665
N3 H2 3.3573 no . 1_455
N4 H8 3.3959 no . 4_564
N5 H2 2.7898 no . 1_455
C1 H19 3.3336 no . 3_665
C2 H19 3.5297 no . 3_665
C2 H20 3.4595 no . 1_655
C3 H14 3.4831 no . 2_645
C4 H12 3.5816 no . 1_655
C7 H8 3.3834 no . 3_666
C8 H4 3.0221 no . 4_565
C8 H7 3.5744 no . 3_666
C8 H8 3.5872 no . 3_666
C8 H17 3.2111 no . 4_565
C9 H4 3.3922 no . 4_565
C9 H17 2.9630 no . 4_565
C10 H3 3.4237 no . 1_455
C10 H17 3.2758 no . 4_565
C11 H3 3.3463 no . 1_455
C14 H1 3.5905 no . 1_455
C14 H3 3.4875 no . 2_655
C15 H2 3.3136 no . 1_455
C16 H9 3.5978 no . 4_564
C17 H9 3.3009 no . 4_564
C19 H1 3.5968 no . 3_665
C19 H20 3.5945 no . 3_565
C20 H2 2.9871 no . 1_455
C20 H19 3.5284 no . 3_565
H1 Cl1 3.4927 no . 3_665
H1 Cl2 3.1191 no . 4_564
H1 O1 2.5338 no . 4_564
H1 O4 2.6130 no . 4_564
H1 C14 3.5905 no . 1_655
H1 C19 3.5968 no . 3_665
H1 H14 3.5069 no . 1_655
H1 H19 2.7919 no . 3_665
H2 O4 2.8321 no . 4_564
H2 O6 3.4614 no . 3_765
H2 N3 3.3573 no . 1_655
H2 N5 2.7898 no . 1_655
H2 C15 3.3136 no . 1_655
H2 C20 2.9871 no . 1_655
H2 H15 3.5155 no . 1_655
H2 H19 3.1787 no . 3_665
H2 H20 2.6007 no . 1_655
H3 Cl3 3.3699 no . 3_765
H3 O6 2.5381 no . 3_765
H3 O8 3.1799 no . 3_765
H3 O9 2.9738 no . 3_766
H3 C10 3.4237 no . 1_655
H3 C11 3.3463 no . 1_655
H3 C14 3.4875 no . 2_645
H3 H13 3.5384 no . 2_645
H3 H14 3.0124 no . 2_645
H4 Cl3 3.2120 no . 4_565
H4 O1 2.6243 no . 4_564
H4 O5 3.1461 no . 4_565
H4 O7 3.0597 no . 4_565
H4 O8 2.9289 no . 4_565
H4 C8 3.0221 no . 4_564
H4 C9 3.3922 no . 4_564
H4 H8 2.5637 no . 4_564
H4 H9 3.2641 no . 4_564
H4A O3 3.0364 no . .
H4A O5 3.3835 no . 3_665
H4A O9 3.2199 no . .
H4A O9 2.4577 no . 3_766
H7 Cl2 3.4406 no . .
H7 O1 3.0971 no . .
H7 O2 3.4713 no . .
H7 O3 3.1809 no . .
H7 O5 3.4815 no . 3_665
H7 O8 3.2806 no . 1_556
H7 O9 2.4665 no . .
H7 C8 3.5744 no . 3_666
H7 H8 3.0301 no . 3_666
H8 Cl3 3.4489 no . 1_556
H8 O1 3.2422 no . .
H8 O5 3.2882 no . 1_556
H8 O8 2.5258 no . 1_556
H8 N4 3.3959 no . 4_565
H8 C7 3.3834 no . 3_666
H8 C8 3.5872 no . 3_666
H8 H4 2.5637 no . 4_565
H8 H7 3.0301 no . 3_666
H8 H8 3.3889 no . 3_666
H8 H17 3.5271 no . 4_565
H9 Cl2 3.5491 no . 1_455
H9 O3 2.4096 no . 1_455
H9 O9 3.3248 no . 3_666
H9 C16 3.5978 no . 4_565
H9 C17 3.3009 no . 4_565
H9 H4 3.2641 no . 4_565
H9 H17 3.1460 no . 4_565
H12 Cl2 2.9511 no . 1_455
H12 O2 2.5889 no . 1_455
H12 O3 2.6390 no . 1_455
H12 O4 3.2811 no . 1_455
H12 C4 3.5816 no . 1_455
H13 Cl3 3.3833 no . 4_465
H13 O2 2.9238 no . 1_455
H13 O6 3.4063 no . 4_465
H13 O7 2.4019 no . 4_465
H13 H3 3.5384 no . 2_655
H13 H20 3.1877 no . 2_555
H14 Cl2 3.5603 no . 4_464
H14 Cl3 3.4106 no . 4_465
H14 O1 2.9095 no . 4_464
H14 O3 3.4320 no . 4_464
H14 O7 2.9477 no . 4_465
H14 O8 2.9713 no . 4_465
H14 O9 3.0903 no . 4_464
H14 C3 3.4831 no . 2_655
H14 H1 3.5069 no . 1_455
H14 H3 3.0124 no . 2_655
H15 Cl2 3.4957 no . 4_464
H15 O3 3.0597 no . 4_464
H15 O4 3.1220 no . 4_464
H15 O5 3.0013 no . 4_565
H15 H2 3.5155 no . 1_455
H17 Cl2 3.3456 no . 4_564
H17 O1 2.8861 no . 4_564
H17 O2 2.8207 no . 4_564
H17 C8 3.2111 no . 4_564
H17 C9 2.9630 no . 4_564
H17 C10 3.2758 no . 4_564
H17 H8 3.5271 no . 4_564
H17 H9 3.1460 no . 4_564
H17 H19 3.4917 no . 3_665
H19 Cl2 3.4353 no . 2_645
H19 O2 3.4367 no . 2_645
H19 O4 2.5841 no . 2_645
H19 C1 3.3336 no . 3_665
H19 C2 3.5297 no . 3_665
H19 C20 3.5284 no . 3_565
H19 H1 2.7919 no . 3_665
H19 H2 3.1787 no . 3_665
H19 H17 3.4917 no . 3_665
H19 H20 3.0753 no . 3_565
H20 O2 3.3132 no . 2_645
H20 O4 3.5618 no . 2_645
H20 O4 3.3021 no . 4_464
H20 C2 3.4595 no . 1_455
H20 C19 3.5945 no . 3_565
H20 H2 2.6007 no . 1_455
H20 H13 3.1877 no . 2_545
H20 H19 3.0753 no . 3_565

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

#==============================================================================
# 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
#==============================================================================
_chemical_name_common            Autrpy_NHClpy
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1016165'
#######################################################################
#
#                 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_Au-trpy-amClpym

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

_chemical_formula_sum            'C19 H13 Au Cl3 N6 O8'
_chemical_formula_moiety         'C19 H13 Au Cl3 N6 O8'
_chemical_formula_weight         756.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.4498(3)
_cell_length_b                   23.1880(8)
_cell_length_c                   26.8342(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4635.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16381
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      68.07
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904.00
_exptl_absorpt_coefficient_mu    15.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_T_max  0.213

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            50300
_diffrn_reflns_av_R_equivalents  0.1744
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_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 > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4230
_reflns_number_gt                1806
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1437
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4230
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0616P)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          0.000
_refine_diff_density_max         2.240
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -4.4197 7.2980
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0181 0.0091
;
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 0.53673(7) 0.09590(2) 0.386480(17) 0.0630(3) Uani 1.0 8 d . . .
Cl1 Cl -0.1796(5) -0.08729(14) 0.42972(13) 0.1010(12) Uani 1.0 8 d . . .
Cl2 Cl 0.0275(5) 0.14250(18) 0.38887(14) 0.0809(11) Uani 1.0 8 d . . .
Cl3 Cl 0.6277(8) 0.1528(3) 0.65201(19) 0.1156(14) Uani 1.0 8 d . . .
O1 O -0.0729(12) 0.1000(4) 0.3637(4) 0.109(4) Uani 1.0 8 d . . .
O2 O 0.1834(11) 0.1550(4) 0.3602(3) 0.092(3) Uani 1.0 8 d . . .
O3 O -0.0777(12) 0.1942(5) 0.3947(4) 0.113(4) Uani 1.0 8 d . . .
O4 O 0.0878(14) 0.1227(5) 0.4370(4) 0.119(4) Uani 1.0 8 d . . .
O5 O 0.5787(19) 0.1235(7) 0.6101(4) 0.166(5) Uani 1.0 8 d . . .
O6 O 0.6872(16) 0.2076(6) 0.6447(5) 0.187(6) Uani 1.0 8 d . . .
O7 O 0.729(3) 0.1249(6) 0.6831(7) 0.296(14) Uani 1.0 8 d . . .
O8 O 0.461(3) 0.1601(9) 0.6730(8) 0.286(11) Uani 1.0 8 d . . .
N1 N 0.5890(11) 0.0499(6) 0.3251(4) 0.069(3) Uani 1.0 8 d . . .
N2 N 0.5683(11) 0.1594(5) 0.3399(4) 0.066(3) Uani 1.0 8 d . . .
N3 N 0.5092(11) 0.1618(5) 0.4348(4) 0.067(3) Uani 1.0 8 d . . .
N4 N 0.5013(13) 0.0302(5) 0.4318(4) 0.074(3) Uani 1.0 8 d . . .
N5 N 0.2383(15) 0.0077(4) 0.3906(4) 0.072(3) Uani 1.0 8 d . . .
N6 N 0.2963(14) -0.0281(5) 0.4733(4) 0.072(3) Uani 1.0 8 d . . .
C1 C 0.6059(16) -0.0087(7) 0.3216(5) 0.070(4) Uani 1.0 8 d . . .
C2 C 0.6552(15) -0.0341(6) 0.2776(6) 0.076(4) Uani 1.0 8 d . . .
C3 C 0.6816(16) -0.0005(7) 0.2351(5) 0.078(4) Uani 1.0 8 d . . .
C4 C 0.6661(14) 0.0582(7) 0.2381(5) 0.073(4) Uani 1.0 8 d . . .
C5 C 0.6240(14) 0.0838(6) 0.2833(5) 0.058(4) Uani 1.0 8 d . . .
C6 C 0.6060(16) 0.1449(7) 0.2914(5) 0.064(4) Uani 1.0 8 d . . .
C7 C 0.6229(18) 0.1908(8) 0.2583(5) 0.087(4) Uani 1.0 8 d . . .
C8 C 0.6058(18) 0.2471(8) 0.2752(6) 0.094(5) Uani 1.0 8 d . . .
C9 C 0.5727(17) 0.2590(7) 0.3246(6) 0.086(5) Uani 1.0 8 d . . .
C10 C 0.5526(14) 0.2142(7) 0.3566(5) 0.065(4) Uani 1.0 8 d . . .
C11 C 0.5167(15) 0.2154(7) 0.4113(6) 0.068(4) Uani 1.0 8 d . . .
C12 C 0.4965(16) 0.2645(6) 0.4385(6) 0.084(4) Uani 1.0 8 d . . .
C13 C 0.4751(17) 0.2614(7) 0.4887(7) 0.095(5) Uani 1.0 8 d . . .
C14 C 0.4708(16) 0.2072(8) 0.5112(5) 0.091(5) Uani 1.0 8 d . . .
C15 C 0.4812(15) 0.1564(6) 0.4853(6) 0.077(4) Uani 1.0 8 d . . .
C16 C 0.3389(19) 0.0026(6) 0.4322(5) 0.073(4) Uani 1.0 8 d . . .
C17 C 0.0782(18) -0.0209(6) 0.3932(5) 0.083(4) Uani 1.0 8 d . . .
C18 C 0.0221(18) -0.0521(6) 0.4335(6) 0.079(4) Uani 1.0 8 d . . .
C19 C 0.143(2) -0.0557(7) 0.4724(6) 0.090(5) Uani 1.0 8 d . . .
H1 H 0.5838 -0.0316 0.3494 0.0837 Uiso 1.0 8 calc R . .
H2 H 0.6711 -0.0739 0.2761 0.0912 Uiso 1.0 8 calc R . .
H3 H 0.7096 -0.0179 0.2048 0.0941 Uiso 1.0 8 calc R . .
H4 H 0.5867 0.0190 0.4511 0.0885 Uiso 1.0 8 calc R . .
H4A H 0.6837 0.0809 0.2099 0.0873 Uiso 1.0 8 calc R . .
H7 H 0.6457 0.1837 0.2248 0.1049 Uiso 1.0 8 calc R . .
H8 H 0.6168 0.2774 0.2526 0.1129 Uiso 1.0 8 calc R . .
H9 H 0.5644 0.2968 0.3358 0.1038 Uiso 1.0 8 calc R . .
H12 H 0.4973 0.3002 0.4227 0.1007 Uiso 1.0 8 calc R . .
H13 H 0.4635 0.2947 0.5077 0.1137 Uiso 1.0 8 calc R . .
H14 H 0.4603 0.2054 0.5457 0.1090 Uiso 1.0 8 calc R . .
H17 H 0.0023 -0.0190 0.3658 0.0998 Uiso 1.0 8 calc R . .
H19 H 0.1143 -0.0791 0.4994 0.1085 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_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 N1 2.001(10) yes . .
Au1 N2 1.947(11) yes . .
Au1 N3 2.014(11) yes . .
Au1 N4 1.966(10) yes . .
Cl1 C18 1.713(13) yes . .
Cl2 O1 1.409(11) yes . .
Cl2 O2 1.423(9) yes . .
Cl2 O3 1.440(11) yes . .
Cl2 O4 1.442(10) yes . .
Cl3 O5 1.364(14) yes . .
Cl3 O6 1.359(14) yes . .
Cl3 O7 1.298(19) yes . .
Cl3 O8 1.37(3) yes . .
N1 C1 1.369(19) yes . .
N1 C5 1.392(17) yes . .
N2 C6 1.373(18) yes . .
N2 C10 1.353(19) yes . .
N3 C11 1.395(19) yes . .
N3 C15 1.378(18) yes . .
N4 C16 1.369(17) yes . .
N5 C16 1.350(17) yes . .
N5 C17 1.366(17) yes . .
N6 C16 1.349(17) yes . .
N6 C19 1.308(18) yes . .
C1 C2 1.369(19) yes . .
C2 C3 1.40(2) yes . .
C3 C4 1.37(3) yes . .
C4 C5 1.388(18) yes . .
C5 C6 1.44(2) yes . .
C6 C7 1.39(3) yes . .
C7 C8 1.39(3) yes . .
C8 C9 1.38(3) yes . .
C9 C10 1.35(2) yes . .
C10 C11 1.49(2) yes . .
C11 C12 1.36(2) yes . .
C12 C13 1.36(3) yes . .
C13 C14 1.39(3) yes . .
C14 C15 1.37(3) yes . .
C17 C18 1.37(2) yes . .
C18 C19 1.38(2) yes . .
N4 H4 0.860 no . .
C1 H1 0.930 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4A 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C17 H17 0.930 no . .
C19 H19 0.930 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
N1 Au1 N2 81.4(5) yes . . .
N1 Au1 N3 162.5(5) yes . . .
N1 Au1 N4 97.0(5) yes . . .
N2 Au1 N3 81.5(5) yes . . .
N2 Au1 N4 178.1(4) yes . . .
N3 Au1 N4 100.1(4) yes . . .
O1 Cl2 O2 108.5(6) yes . . .
O1 Cl2 O3 110.1(6) yes . . .
O1 Cl2 O4 111.8(7) yes . . .
O2 Cl2 O3 109.5(6) yes . . .
O2 Cl2 O4 107.2(6) yes . . .
O3 Cl2 O4 109.7(6) yes . . .
O5 Cl3 O6 115.7(9) yes . . .
O5 Cl3 O7 115.9(10) yes . . .
O5 Cl3 O8 99.1(11) yes . . .
O6 Cl3 O7 111.7(10) yes . . .
O6 Cl3 O8 103.9(10) yes . . .
O7 Cl3 O8 108.8(13) yes . . .
Au1 N1 C1 127.1(8) yes . . .
Au1 N1 C5 113.5(9) yes . . .
C1 N1 C5 119.3(10) yes . . .
Au1 N2 C6 116.6(10) yes . . .
Au1 N2 C10 119.2(9) yes . . .
C6 N2 C10 124.2(12) yes . . .
Au1 N3 C11 112.5(9) yes . . .
Au1 N3 C15 125.5(9) yes . . .
C11 N3 C15 122.0(12) yes . . .
Au1 N4 C16 119.1(8) yes . . .
C16 N5 C17 113.5(11) yes . . .
C16 N6 C19 116.7(12) yes . . .
N1 C1 C2 120.7(12) yes . . .
C1 C2 C3 120.2(13) yes . . .
C2 C3 C4 119.7(13) yes . . .
C3 C4 C5 119.8(13) yes . . .
N1 C5 C4 120.3(13) yes . . .
N1 C5 C6 114.7(12) yes . . .
C4 C5 C6 124.9(13) yes . . .
N2 C6 C5 113.7(12) yes . . .
N2 C6 C7 115.8(13) yes . . .
C5 C6 C7 130.5(13) yes . . .
C6 C7 C8 120.2(13) yes . . .
C7 C8 C9 121.2(15) yes . . .
C8 C9 C10 118.5(14) yes . . .
N2 C10 C9 120.0(13) yes . . .
N2 C10 C11 111.0(13) yes . . .
C9 C10 C11 129.0(14) yes . . .
N3 C11 C10 115.8(13) yes . . .
N3 C11 C12 120.0(13) yes . . .
C10 C11 C12 124.2(14) yes . . .
C11 C12 C13 120.0(14) yes . . .
C12 C13 C14 118.7(15) yes . . .
C13 C14 C15 123.6(14) yes . . .
N3 C15 C14 115.5(13) yes . . .
N4 C16 N5 116.2(11) yes . . .
N4 C16 N6 117.5(12) yes . . .
N5 C16 N6 126.2(12) yes . . .
N5 C17 C18 124.4(12) yes . . .
Cl1 C18 C17 118.2(11) yes . . .
Cl1 C18 C19 126.1(11) yes . . .
C17 C18 C19 115.5(13) yes . . .
N6 C19 C18 123.6(13) yes . . .
Au1 N4 H4 120.436 no . . .
C16 N4 H4 120.441 no . . .
N1 C1 H1 119.660 no . . .
C2 C1 H1 119.635 no . . .
C1 C2 H2 119.914 no . . .
C3 C2 H2 119.918 no . . .
C2 C3 H3 120.171 no . . .
C4 C3 H3 120.170 no . . .
C3 C4 H4A 120.129 no . . .
C5 C4 H4A 120.114 no . . .
C6 C7 H7 119.877 no . . .
C8 C7 H7 119.903 no . . .
C7 C8 H8 119.411 no . . .
C9 C8 H8 119.388 no . . .
C8 C9 H9 120.766 no . . .
C10 C9 H9 120.754 no . . .
C11 C12 H12 120.012 no . . .
C13 C12 H12 120.008 no . . .
C12 C13 H13 120.642 no . . .
C14 C13 H13 120.633 no . . .
C13 C14 H14 118.219 no . . .
C15 C14 H14 118.199 no . . .
N5 C17 H17 117.803 no . . .
C18 C17 H17 117.806 no . . .
N6 C19 H19 118.221 no . . .
C18 C19 H19 118.220 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
N1 Au1 N2 C6 0.6(6) no . . . .
N1 Au1 N2 C10 -179.3(6) no . . . .
N2 Au1 N1 C1 176.4(7) no . . . .
N2 Au1 N1 C5 1.6(5) no . . . .
N1 Au1 N4 C16 -81.4(7) no . . . .
N4 Au1 N1 C1 -4.7(7) no . . . .
N4 Au1 N1 C5 -179.5(6) no . . . .
N2 Au1 N3 C11 3.0(5) no . . . .
N2 Au1 N3 C15 -178.6(7) no . . . .
N3 Au1 N2 C6 177.2(6) no . . . .
N3 Au1 N2 C10 -2.6(6) no . . . .
N3 Au1 N4 C16 101.7(7) no . . . .
N4 Au1 N3 C11 -176.0(5) no . . . .
N4 Au1 N3 C15 2.4(7) no . . . .
Au1 N1 C1 C2 -175.1(7) no . . . .
Au1 N1 C5 C4 178.7(6) no . . . .
Au1 N1 C5 C6 -3.4(11) no . . . .
C1 N1 C5 C4 3.5(14) no . . . .
C1 N1 C5 C6 -178.7(9) no . . . .
C5 N1 C1 C2 -0.6(15) no . . . .
Au1 N2 C6 C5 -2.6(12) no . . . .
Au1 N2 C6 C7 178.2(6) no . . . .
Au1 N2 C10 C9 -179.5(6) no . . . .
Au1 N2 C10 C11 1.6(11) no . . . .
C6 N2 C10 C9 0.7(15) no . . . .
C6 N2 C10 C11 -178.3(9) no . . . .
C10 N2 C6 C5 177.3(9) no . . . .
C10 N2 C6 C7 -2.0(15) no . . . .
Au1 N3 C11 C10 -3.1(10) no . . . .
Au1 N3 C11 C12 178.6(7) no . . . .
Au1 N3 C15 C14 178.5(6) no . . . .
C11 N3 C15 C14 -3.4(14) no . . . .
C15 N3 C11 C10 178.5(8) no . . . .
C15 N3 C11 C12 0.2(14) no . . . .
Au1 N4 C16 N5 23.3(14) no . . . .
Au1 N4 C16 N6 -158.3(8) no . . . .
C16 N5 C17 C18 -0.2(17) no . . . .
C17 N5 C16 N4 179.9(10) no . . . .
C17 N5 C16 N6 1.6(18) no . . . .
C16 N6 C19 C18 -3.9(19) no . . . .
C19 N6 C16 N4 -177.9(11) no . . . .
C19 N6 C16 N5 0.4(19) no . . . .
N1 C1 C2 C3 -2.6(17) no . . . .
C1 C2 C3 C4 3.0(17) no . . . .
C2 C3 C4 C5 -0.1(16) no . . . .
C3 C4 C5 N1 -3.1(16) no . . . .
C3 C4 C5 C6 179.2(10) no . . . .
N1 C5 C6 N2 3.9(14) no . . . .
N1 C5 C6 C7 -177.0(10) no . . . .
C4 C5 C6 N2 -178.3(10) no . . . .
C4 C5 C6 C7 0.8(19) no . . . .
N2 C6 C7 C8 1.5(17) no . . . .
C5 C6 C7 C8 -177.7(11) no . . . .
C6 C7 C8 C9 0.3(19) no . . . .
C7 C8 C9 C10 -1.6(19) no . . . .
C8 C9 C10 N2 1.1(17) no . . . .
C8 C9 C10 C11 179.9(10) no . . . .
N2 C10 C11 N3 1.1(13) no . . . .
N2 C10 C11 C12 179.3(9) no . . . .
C9 C10 C11 N3 -177.7(11) no . . . .
C9 C10 C11 C12 0.5(18) no . . . .
N3 C11 C12 C13 2.2(16) no . . . .
C10 C11 C12 C13 -175.9(9) no . . . .
C11 C12 C13 C14 -1.3(18) no . . . .
C12 C13 C14 C15 -2.2(18) no . . . .
C13 C14 C15 N3 4.4(17) no . . . .
N5 C17 C18 Cl1 -177.8(10) no . . . .
N5 C17 C18 C19 -2.9(19) no . . . .
Cl1 C18 C19 N6 179.5(10) no . . . .
C17 C18 C19 N6 5(2) 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
Au1 N5 3.023(11) no . .
N1 N5 3.298(14) no . .
N1 C3 2.771(17) no . .
N1 C16 3.598(16) no . .
N2 C8 2.69(2) no . .
N3 C13 2.74(2) no . .
N4 C1 3.188(15) no . .
N4 C15 3.263(17) no . .
N4 C17 3.522(17) no . .
N4 C19 3.503(18) no . .
N5 C1 3.328(16) no . .
N5 C19 2.735(17) no . .
N6 C17 2.698(17) no . .
C1 C4 2.763(19) no . .
C1 C16 3.583(18) no . .
C2 C5 2.749(19) no . .
C4 C7 3.14(3) no . .
C6 C9 2.80(2) no . .
C7 C10 2.744(19) no . .
C9 C12 3.11(3) no . .
C11 C14 2.71(2) no . .
C12 C15 2.81(2) no . .
C16 C18 2.679(19) no . .
Au1 O1 2.973(9) no . 1_655
Au1 O2 3.050(9) no . .
Cl1 O5 3.269(14) no . 5_556
Cl1 C15 3.580(14) no . 5_556
Cl2 N5 3.498(11) no . .
O1 Au1 2.973(9) no . 1_455
O1 N1 2.961(13) no . 1_455
O1 N2 3.075(13) no . 1_455
O1 N5 3.237(14) no . .
O1 C4 3.402(16) no . 8_455
O1 C5 3.145(16) no . 1_455
O1 C6 3.252(16) no . 1_455
O1 C17 3.123(17) no . .
O2 Au1 3.050(9) no . .
O2 O6 3.189(15) no . 6_456
O2 N2 2.920(12) no . .
O2 N3 3.150(12) no . .
O2 N5 3.535(13) no . .
O2 C4 3.465(16) no . 8_455
O2 C7 3.317(16) no . 8_455
O2 C10 3.076(15) no . .
O2 C11 3.164(15) no . .
O3 O6 3.194(16) no . 6_456
O3 N2 3.126(13) no . 1_455
O3 N3 3.345(13) no . 1_455
O3 C9 3.546(17) no . 1_455
O3 C10 2.974(15) no . 1_455
O3 C11 3.094(14) no . 1_455
O3 C13 3.32(2) no . 6_456
O3 C14 3.425(19) no . 6_456
O4 N3 3.268(13) no . .
O4 N5 3.150(14) no . .
O4 C13 3.449(19) no . 6_456
O4 C15 3.298(16) no . .
O4 C16 3.358(17) no . .
O4 C17 3.532(17) no . .
O4 C19 3.360(18) no . 5_556
O5 Cl1 3.269(14) no . 5_556
O5 N5 3.333(18) no . 5_656
O5 N6 3.281(17) no . 5_656
O5 C1 3.511(19) no . 5_656
O5 C14 3.38(2) no . .
O5 C15 3.511(18) no . .
O5 C16 3.20(2) no . 5_656
O5 C17 3.49(2) no . 5_656
O5 C18 3.599(19) no . 5_656
O5 C19 3.41(2) no . 5_656
O6 O2 3.189(15) no . 6_556
O6 O3 3.194(16) no . 6_556
O6 C9 3.087(18) no . 6_556
O6 C10 3.271(17) no . 6_556
O6 C11 3.387(18) no . 6_556
O6 C12 3.273(19) no . 6_556
O7 C2 3.41(3) no . 4_655
O7 C3 3.27(3) no . 4_655
O7 C17 3.47(2) no . 5_656
O8 C1 3.55(3) no . 5_656
O8 C2 3.32(3) no . 5_656
O8 C9 3.45(3) no . 6_456
N1 O1 2.961(13) no . 1_655
N1 C4 3.582(14) no . 8_455
N2 O1 3.075(13) no . 1_655
N2 O2 2.920(12) no . .
N2 O3 3.126(13) no . 1_655
N3 O2 3.150(12) no . .
N3 O3 3.345(13) no . 1_655
N3 O4 3.268(13) no . .
N4 N6 2.962(14) no . 5_656
N5 Cl2 3.498(11) no . .
N5 O1 3.237(14) no . .
N5 O2 3.535(13) no . .
N5 O4 3.150(14) no . .
N5 O5 3.333(18) no . 5_656
N5 C3 3.403(16) no . 8_455
N6 O5 3.281(17) no . 5_656
N6 N4 2.962(14) no . 5_656
N6 C15 3.583(17) no . 5_656
C1 O5 3.511(19) no . 5_656
C1 O8 3.55(3) no . 5_656
C1 C3 3.513(17) no . 8_455
C2 O7 3.41(3) no . 4_654
C2 O8 3.32(3) no . 5_656
C3 O7 3.27(3) no . 4_654
C3 N5 3.403(16) no . 8_555
C3 C1 3.513(17) no . 8_555
C3 C17 3.559(19) no . 8_555
C4 O1 3.402(16) no . 8_555
C4 O2 3.465(16) no . 8_555
C4 N1 3.582(14) no . 8_555
C4 C5 3.510(15) no . 8_555
C5 O1 3.145(16) no . 1_655
C5 C4 3.510(15) no . 8_455
C6 O1 3.252(16) no . 1_655
C7 O2 3.317(16) no . 8_555
C9 O3 3.546(17) no . 1_655
C9 O6 3.087(18) no . 6_456
C9 O8 3.45(3) no . 6_556
C10 O2 3.076(15) no . .
C10 O3 2.974(15) no . 1_655
C10 O6 3.271(17) no . 6_456
C11 O2 3.164(15) no . .
C11 O3 3.094(14) no . 1_655
C11 O6 3.387(18) no . 6_456
C12 O6 3.273(19) no . 6_456
C13 O3 3.32(2) no . 6_556
C13 O4 3.449(19) no . 6_556
C14 O3 3.425(19) no . 6_556
C14 O5 3.38(2) no . .
C15 Cl1 3.580(14) no . 5_556
C15 O4 3.298(16) no . .
C15 O5 3.511(18) no . .
C15 N6 3.583(17) no . 5_656
C16 O4 3.358(17) no . .
C16 O5 3.20(2) no . 5_656
C17 O1 3.123(17) no . .
C17 O4 3.532(17) no . .
C17 O5 3.49(2) no . 5_656
C17 O7 3.47(2) no . 5_656
C17 C3 3.559(19) no . 8_455
C18 O5 3.599(19) no . 5_656
C19 O4 3.360(18) no . 5_556
C19 O5 3.41(2) no . 5_656
Au1 H1 3.1380 no . .
Cl1 H17 2.7002 no . .
Cl1 H19 2.8855 no . .
N1 H2 3.2158 no . .
N1 H4 3.4560 no . .
N1 H4A 3.2498 no . .
N2 H7 3.1910 no . .
N2 H9 3.1880 no . .
N3 H4 3.3885 no . .
N3 H12 3.2278 no . .
N3 H14 3.1664 no . .
N4 H1 2.7045 no . .
N5 H1 2.9453 no . .
N5 H4 3.0718 no . .
N6 H4 2.4952 no . .
C1 H3 3.2345 no . .
C1 H4 3.5357 no . .
C2 H4A 3.2336 no . .
C3 H1 3.2353 no . .
C4 H2 3.2280 no . .
C4 H7 2.9344 no . .
C5 H1 3.2233 no . .
C5 H3 3.2269 no . .
C5 H7 2.8026 no . .
C6 H4A 2.7055 no . .
C6 H8 3.2437 no . .
C7 H4A 2.8957 no . .
C7 H9 3.2509 no . .
C9 H7 3.2443 no . .
C9 H12 2.8561 no . .
C10 H8 3.1868 no . .
C10 H12 2.7007 no . .
C11 H9 2.7918 no . .
C11 H13 3.1990 no . .
C12 H9 2.8997 no . .
C12 H14 3.1986 no . .
C14 H12 3.2146 no . .
C15 H4 3.4076 no . .
C15 H13 3.2658 no . .
C16 H1 2.9822 no . .
C16 H17 3.1170 no . .
C16 H19 3.1035 no . .
C17 H19 3.1635 no . .
C19 H17 3.1641 no . .
H1 H2 2.2930 no . .
H1 H4 2.9687 no . .
H2 H3 2.3284 no . .
H3 H4A 2.3029 no . .
H4A H7 2.4331 no . .
H7 H8 2.3088 no . .
H8 H9 2.3106 no . .
H9 H12 2.3859 no . .
H12 H13 2.2986 no . .
H13 H14 2.3082 no . .
Cl1 H1 3.0692 no . 1_455
Cl1 H4 3.0720 no . 1_455
Cl1 H12 2.9464 no . 2_545
Cl1 H14 3.5087 no . 5_556
Cl2 H4A 3.2284 no . 8_455
Cl2 H7 3.3150 no . 8_455
Cl2 H13 3.1692 no . 6_456
Cl2 H19 3.5031 no . 5_556
Cl3 H1 3.2234 no . 5_656
Cl3 H2 3.4685 no . 5_656
Cl3 H8 3.1493 no . 3_555
Cl3 H9 3.4718 no . 6_556
Cl3 H12 3.5763 no . 6_556
Cl3 H14 3.3428 no . .
O1 H4A 2.7853 no . 8_455
O1 H7 3.4724 no . 8_455
O1 H17 2.8153 no . .
O2 H4A 2.5478 no . 8_455
O2 H7 2.3918 no . 8_455
O3 H13 2.6487 no . 6_456
O3 H14 2.8380 no . 6_456
O4 H13 2.5922 no . 6_456
O4 H19 2.4914 no . 5_556
O5 H1 2.6808 no . 5_656
O5 H14 2.7155 no . .
O6 H7 3.3284 no . 3_555
O6 H8 2.9648 no . 3_555
O6 H9 2.8603 no . 6_556
O6 H12 2.9400 no . 6_556
O6 H14 3.1476 no . .
O7 H1 3.2982 no . 5_656
O7 H2 2.8598 no . 4_655
O7 H2 3.3893 no . 5_656
O7 H3 2.5886 no . 4_655
O7 H8 3.0522 no . 3_555
O7 H9 3.1293 no . 6_556
O7 H17 3.4293 no . 5_656
O8 H1 3.0583 no . 5_656
O8 H2 2.6144 no . 5_656
O8 H8 2.8308 no . 3_555
O8 H8 3.5595 no . 6_456
O8 H9 3.1302 no . 6_456
O8 H14 3.5730 no . .
N1 H3 3.3322 no . 8_455
N1 H4A 3.2417 no . 8_455
N4 H4 3.4089 no . 5_656
N4 H19 3.5909 no . 5_656
N5 H3 2.6369 no . 8_455
N5 H4A 3.2120 no . 8_455
N6 H4 2.2205 no . 5_656
C1 H3 3.0438 no . 8_455
C1 H17 3.1906 no . 1_655
C2 H3 3.3736 no . 8_455
C2 H17 3.5223 no . 1_655
C3 H17 3.0480 no . 8_555
C4 H17 3.5296 no . 8_555
C5 H4A 3.2853 no . 8_455
C6 H4A 3.4792 no . 8_455
C6 H7 3.5715 no . 8_455
C7 H7 3.5875 no . 8_455
C12 H14 3.5501 no . 6_556
C15 H19 3.5306 no . 5_656
C16 H4 3.2203 no . 5_656
C17 H3 2.8085 no . 8_455
C18 H12 3.4404 no . 2_545
C19 H4 2.9992 no . 5_656
H1 Cl1 3.0692 no . 1_655
H1 Cl3 3.2234 no . 5_656
H1 O5 2.6808 no . 5_656
H1 O7 3.2982 no . 5_656
H1 O8 3.0583 no . 5_656
H1 H3 3.1605 no . 8_455
H1 H17 3.1619 no . 1_655
H2 Cl3 3.4685 no . 5_656
H2 O7 2.8598 no . 4_654
H2 O7 3.3893 no . 5_656
H2 O8 2.6144 no . 5_656
H3 O7 2.5886 no . 4_654
H3 N1 3.3322 no . 8_555
H3 N5 2.6369 no . 8_555
H3 C1 3.0438 no . 8_555
H3 C2 3.3736 no . 8_555
H3 C17 2.8085 no . 8_555
H3 H1 3.1605 no . 8_555
H3 H17 2.4446 no . 8_555
H4 Cl1 3.0720 no . 1_655
H4 N4 3.4089 no . 5_656
H4 N6 2.2205 no . 5_656
H4 C16 3.2203 no . 5_656
H4 C19 2.9992 no . 5_656
H4 H4 3.0572 no . 5_656
H4 H19 2.9444 no . 5_656
H4A Cl2 3.2284 no . 8_555
H4A O1 2.7853 no . 8_555
H4A O2 2.5478 no . 8_555
H4A N1 3.2417 no . 8_555
H4A N5 3.2120 no . 8_555
H4A C5 3.2853 no . 8_555
H4A C6 3.4792 no . 8_555
H4A H17 3.3630 no . 8_555
H7 Cl2 3.3150 no . 8_555
H7 O1 3.4724 no . 8_555
H7 O2 2.3918 no . 8_555
H7 O6 3.3284 no . 3_554
H7 C6 3.5715 no . 8_555
H7 C7 3.5875 no . 8_555
H8 Cl3 3.1493 no . 3_554
H8 O6 2.9648 no . 3_554
H8 O7 3.0522 no . 3_554
H8 O8 2.8308 no . 3_554
H8 O8 3.5595 no . 6_556
H9 Cl3 3.4718 no . 6_456
H9 O6 2.8603 no . 6_456
H9 O7 3.1293 no . 6_456
H9 O8 3.1302 no . 6_556
H12 Cl1 2.9464 no . 2_555
H12 Cl3 3.5763 no . 6_456
H12 O6 2.9400 no . 6_456
H12 C18 3.4404 no . 2_555
H12 H14 3.5536 no . 6_556
H12 H19 3.5717 no . 2_555
H13 Cl2 3.1692 no . 6_556
H13 O3 2.6487 no . 6_556
H13 O4 2.5922 no . 6_556
H13 H19 2.9919 no . 2_555
H14 Cl1 3.5087 no . 5_556
H14 Cl3 3.3428 no . .
H14 O3 2.8380 no . 6_556
H14 O5 2.7155 no . .
H14 O6 3.1476 no . .
H14 O8 3.5730 no . .
H14 C12 3.5501 no . 6_456
H14 H12 3.5536 no . 6_456
H17 O1 2.8153 no . .
H17 O7 3.4293 no . 5_656
H17 C1 3.1906 no . 1_455
H17 C2 3.5223 no . 1_455
H17 C3 3.0480 no . 8_455
H17 C4 3.5296 no . 8_455
H17 H1 3.1619 no . 1_455
H17 H3 2.4446 no . 8_455
H17 H4A 3.3630 no . 8_455
H19 Cl2 3.5031 no . 5_556
H19 O4 2.4914 no . 5_556
H19 N4 3.5909 no . 5_656
H19 C15 3.5306 no . 5_656
H19 H4 2.9444 no . 5_656
H19 H12 3.5717 no . 2_545
H19 H13 2.9919 no . 2_545

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4 N6 . . 5_656 2.962(14) 0.860 2.221 144.3 no

#==============================================================================
# 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
#==============================================================================
_chemical_name_common            Autrpy_NHClpym
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1016166'
#######################################################################
#
#                 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_Au-trpy-ampym3

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

_chemical_formula_sum            'C21 H17.50 Au Cl2 N7.50 O8'
_chemical_formula_moiety         'C21 H17.50 Au Cl2 N7.50 O8'
_chemical_formula_weight         770.79
_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                   8.13140(18)
_cell_length_b                   11.2285(3)
_cell_length_c                   13.7736(3)
_cell_angle_alpha                103.9027(13)
_cell_angle_beta                 93.7274(14)
_cell_angle_gamma                90.9481(14)
_cell_volume                     1217.47(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10331
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      68.26
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       red
_exptl_crystal_colour            platelet
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746.00
_exptl_absorpt_coefficient_mu    13.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_T_max  0.252

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14071
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_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       -16
_diffrn_reflns_limit_l_max       16
_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 > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4376
_reflns_number_gt                3221
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1635
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4376
_refine_ls_number_parameters     345
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0614P)²+6.5451P] 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          0.001
_refine_diff_density_max         2.740
_refine_diff_density_min         -3.030
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -4.4197 7.2980
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
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 0.20744(6) 0.86385(4) 0.25340(3) 0.0355(2) Uani 1.0 2 d . . .
Cl1 Cl 0.5370(4) 1.1009(3) 0.2078(2) 0.0443(8) Uani 1.0 2 d . . .
Cl2 Cl 0.0297(5) 0.5402(3) 0.1924(3) 0.0485(8) Uani 1.0 2 d . . .
O1 O 0.4414(14) 1.2043(10) 0.2424(10) 0.090(4) Uani 1.0 2 d . . .
O2 O 0.6961(12) 1.1411(9) 0.1875(8) 0.063(3) Uani 1.0 2 d . . .
O3 O 0.4578(12) 1.0219(9) 0.1194(7) 0.066(3) Uani 1.0 2 d . . .
O4 O 0.5566(15) 1.0307(10) 0.2813(8) 0.082(4) Uani 1.0 2 d . . .
O5 O 0.1621(14) 0.4648(11) 0.1650(9) 0.086(4) Uani 1.0 2 d . . .
O6 O -0.1134(13) 0.4678(9) 0.1983(9) 0.072(3) Uani 1.0 2 d . . .
O7 O 0.0711(16) 0.6233(11) 0.2873(8) 0.095(4) Uani 1.0 2 d . . .
O8 O -0.0057(14) 0.6107(10) 0.1213(9) 0.082(4) Uani 1.0 2 d . . .
N1 N 0.0620(13) 0.8696(8) 0.1298(7) 0.036(3) Uani 1.0 2 d . . .
N2 N 0.3440(13) 0.7759(8) 0.1512(8) 0.042(3) Uani 1.0 2 d . . .
N3 N 0.3994(13) 0.8235(9) 0.3433(7) 0.041(3) Uani 1.0 2 d . . .
N4 N 0.0648(14) 0.9493(9) 0.3556(8) 0.049(3) Uani 1.0 2 d . . .
N5 N 0.0953(13) 1.1287(9) 0.3017(7) 0.040(3) Uani 1.0 2 d . . .
N6 N -0.0469(13) 1.1299(9) 0.4484(7) 0.041(3) Uani 1.0 2 d . . .
N7 N 0.3697(18) 0.5417(12) 0.5175(11) 0.077(4) Uiso 1.0 2 d . . .
N8 N 0.433(3) 0.4682(15) 0.3523(13) 0.101(5) Uiso 1.0 2 d . . .
C1 C -0.0906(16) 0.9153(11) 0.1272(9) 0.043(3) Uani 1.0 2 d . . .
C2 C -0.1820(16) 0.9046(9) 0.0360(8) 0.037(3) Uani 1.0 2 d . . .
C3 C -0.1160(16) 0.8498(11) -0.0512(8) 0.039(3) Uani 1.0 2 d . . .
C4 C 0.0414(16) 0.8018(11) -0.0494(9) 0.039(3) Uani 1.0 2 d . . .
C5 C 0.1275(15) 0.8107(10) 0.0403(8) 0.035(3) Uani 1.0 2 d . . .
C6 C 0.2894(16) 0.7600(10) 0.0535(8) 0.035(3) Uani 1.0 2 d . . .
C7 C 0.3870(14) 0.6993(11) -0.0203(8) 0.035(3) Uani 1.0 2 d . . .
C8 C 0.5389(16) 0.6571(12) 0.0091(10) 0.045(3) Uani 1.0 2 d . . .
C9 C 0.5891(16) 0.6712(11) 0.1084(9) 0.044(3) Uani 1.0 2 d . . .
C10 C 0.4876(14) 0.7326(11) 0.1810(8) 0.036(3) Uani 1.0 2 d . . .
C11 C 0.5197(15) 0.7554(10) 0.2880(9) 0.036(3) Uani 1.0 2 d . . .
C12 C 0.6510(17) 0.7263(13) 0.3417(9) 0.050(4) Uani 1.0 2 d . . .
C13 C 0.6614(17) 0.7513(12) 0.4467(10) 0.050(4) Uani 1.0 2 d . . .
C14 C 0.5415(16) 0.8180(13) 0.4977(10) 0.049(4) Uani 1.0 2 d . . .
C15 C 0.4092(17) 0.8535(12) 0.4438(9) 0.050(4) Uani 1.0 2 d . . .
C16 C 0.0385(16) 1.0741(11) 0.3695(9) 0.041(3) Uani 1.0 2 d . . .
C17 C 0.0717(18) 1.2479(11) 0.3164(8) 0.049(4) Uani 1.0 2 d . . .
C18 C -0.0192(16) 1.3146(13) 0.3911(9) 0.049(4) Uani 1.0 2 d . . .
C19 C -0.0723(17) 1.2481(12) 0.4563(9) 0.051(4) Uani 1.0 2 d . . .
C20 C 0.341(5) 0.516(4) 0.413(3) 0.075(10) Uiso 0.5000 2 d . . .
C21 C 0.459(5) 0.496(3) 0.455(3) 0.065(8) Uiso 0.5000 2 d . . .
C22 C 0.610(4) 0.429(3) 0.381(2) 0.058(8) Uiso 0.5000 2 d . . .
H1 H -0.1351 0.9543 0.1867 0.0513 Uiso 1.0 2 calc R . .
H2 H -0.2877 0.9349 0.0348 0.0440 Uiso 1.0 2 calc R . .
H3 H -0.1757 0.8442 -0.1122 0.0466 Uiso 1.0 2 calc R . .
H4 H 0.0178 0.9089 0.3924 0.0585 Uiso 1.0 2 calc R . .
H4A H 0.0868 0.7642 -0.1090 0.0474 Uiso 1.0 2 calc R . .
H7 H 0.3525 0.6868 -0.0878 0.0424 Uiso 1.0 2 calc R . .
H8 H 0.6073 0.6187 -0.0397 0.0535 Uiso 1.0 2 calc R . .
H9 H 0.6887 0.6404 0.1270 0.0531 Uiso 1.0 2 calc R . .
H12 H 0.7383 0.6879 0.3076 0.0602 Uiso 1.0 2 calc R . .
H13 H 0.7486 0.7230 0.4812 0.0599 Uiso 1.0 2 calc R . .
H14 H 0.5485 0.8393 0.5675 0.0587 Uiso 1.0 2 calc R . .
H15 H 0.3265 0.8986 0.4777 0.0594 Uiso 1.0 2 calc R . .
H17 H 0.1193 1.2894 0.2739 0.0586 Uiso 1.0 2 calc R . .
H18 H -0.0425 1.3967 0.3970 0.0587 Uiso 1.0 2 calc R . .
H19 H -0.1302 1.2893 0.5097 0.0606 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_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 N1 2.023(10) yes . .
Au1 N2 1.940(10) yes . .
Au1 N3 2.053(11) yes . .
Au1 N4 1.961(11) yes . .
Cl1 O1 1.411(12) yes . .
Cl1 O2 1.429(11) yes . .
Cl1 O3 1.430(9) yes . .
Cl1 O4 1.428(13) yes . .
Cl2 O5 1.395(12) yes . .
Cl2 O6 1.426(11) yes . .
Cl2 O7 1.428(11) yes . .
Cl2 O8 1.418(14) yes . .
N1 C1 1.353(16) yes . .
N1 C5 1.396(14) yes . .
N2 C6 1.358(14) yes . .
N2 C10 1.349(16) yes . .
N3 C11 1.401(15) yes . .
N3 C15 1.341(15) yes . .
N4 C16 1.390(15) yes . .
N5 C16 1.335(17) yes . .
N5 C17 1.324(16) yes . .
N6 C16 1.358(15) yes . .
N6 C19 1.326(17) yes . .
N7 C20 1.41(4) yes . .
N7 C21 1.19(4) yes . .
N7 C21 1.51(4) yes . 2_666
N7 C22 1.35(4) yes . 2_666
N8 C20 1.19(4) yes . .
N8 C21 1.37(4) yes . .
N8 C22 1.57(4) yes . .
C1 C2 1.396(17) yes . .
C2 C3 1.360(16) yes . .
C3 C4 1.398(18) yes . .
C4 C5 1.361(16) yes . .
C5 C6 1.461(18) yes . .
C6 C7 1.385(15) yes . .
C7 C8 1.400(17) yes . .
C8 C9 1.372(18) yes . .
C9 C10 1.397(17) yes . .
C10 C11 1.440(15) yes . .
C11 C12 1.349(18) yes . .
C12 C13 1.403(18) yes . .
C13 C14 1.365(19) yes . .
C14 C15 1.386(19) yes . .
C17 C18 1.383(18) yes . .
C18 C19 1.38(2) yes . .
C20 C21 1.14(5) yes . .
C21 C21 1.36(5) yes . 2_666
C21 C22 1.71(5) yes . .
N4 H4 0.860 no . .
C1 H1 0.930 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4A 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 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
N1 Au1 N2 80.8(4) yes . . .
N1 Au1 N3 161.1(4) yes . . .
N1 Au1 N4 98.6(4) yes . . .
N2 Au1 N3 80.4(4) yes . . .
N2 Au1 N4 178.5(4) yes . . .
N3 Au1 N4 100.3(4) yes . . .
O1 Cl1 O2 109.1(7) yes . . .
O1 Cl1 O3 110.5(7) yes . . .
O1 Cl1 O4 110.9(8) yes . . .
O2 Cl1 O3 110.2(6) yes . . .
O2 Cl1 O4 108.9(7) yes . . .
O3 Cl1 O4 107.1(6) yes . . .
O5 Cl2 O6 110.3(7) yes . . .
O5 Cl2 O7 109.5(7) yes . . .
O5 Cl2 O8 110.5(8) yes . . .
O6 Cl2 O7 109.7(7) yes . . .
O6 Cl2 O8 108.9(7) yes . . .
O7 Cl2 O8 107.9(7) yes . . .
Au1 N1 C1 127.0(8) yes . . .
Au1 N1 C5 113.5(8) yes . . .
C1 N1 C5 119.3(10) yes . . .
Au1 N2 C6 118.3(9) yes . . .
Au1 N2 C10 118.2(8) yes . . .
C6 N2 C10 123.4(10) yes . . .
Au1 N3 C11 112.5(7) yes . . .
Au1 N3 C15 125.1(9) yes . . .
C11 N3 C15 122.4(11) yes . . .
Au1 N4 C16 121.1(9) yes . . .
C16 N5 C17 116.5(10) yes . . .
C16 N6 C19 115.2(11) yes . . .
C20 N7 C21 51(3) yes . . .
C20 N7 C21 110(3) yes . . 2_666
C20 N7 C22 177(3) yes . . 2_666
C21 N7 C21 59(2) yes . . 2_666
C21 N7 C22 132(3) yes . . 2_666
C21 N7 C22 73.0(19) yes 2_666 . 2_666
C20 N8 C21 52(3) yes . . .
C20 N8 C22 123(3) yes . . .
C21 N8 C22 71(2) yes . . .
N1 C1 C2 120.6(11) yes . . .
C1 C2 C3 119.8(12) yes . . .
C2 C3 C4 120.1(11) yes . . .
C3 C4 C5 119.4(11) yes . . .
N1 C5 C4 120.8(11) yes . . .
N1 C5 C6 114.0(10) yes . . .
C4 C5 C6 125.2(10) yes . . .
N2 C6 C5 113.3(10) yes . . .
N2 C6 C7 118.9(11) yes . . .
C5 C6 C7 127.7(10) yes . . .
C6 C7 C8 118.4(10) yes . . .
C7 C8 C9 121.5(12) yes . . .
C8 C9 C10 118.6(12) yes . . .
N2 C10 C9 119.0(10) yes . . .
N2 C10 C11 114.6(10) yes . . .
C9 C10 C11 126.4(11) yes . . .
N3 C11 C10 114.2(10) yes . . .
N3 C11 C12 116.1(10) yes . . .
C10 C11 C12 129.6(11) yes . . .
C11 C12 C13 122.7(12) yes . . .
C12 C13 C14 119.0(13) yes . . .
C13 C14 C15 118.9(12) yes . . .
N3 C15 C14 120.6(12) yes . . .
N4 C16 N5 116.9(11) yes . . .
N4 C16 N6 117.9(12) yes . . .
N5 C16 N6 125.2(11) yes . . .
N5 C17 C18 124.1(13) yes . . .
C17 C18 C19 113.9(13) yes . . .
N6 C19 C18 124.9(12) yes . . .
N7 C20 N8 127(4) yes . . .
N7 C20 C21 55(3) yes . . .
N8 C20 C21 72(3) yes . . .
N7 C21 N7 121(3) yes . . 2_666
N7 C21 N8 129(3) yes . . .
N7 C21 C20 74(3) yes . . .
N7 C21 C21 73(3) yes . . 2_666
N7 C21 C22 170(3) yes . . .
N7 C21 N8 109(3) yes 2_666 . .
N7 C21 C20 165(4) yes 2_666 . .
N7 C21 C21 48.7(19) yes 2_666 . 2_666
N7 C21 C22 49.2(15) yes 2_666 . .
N8 C21 C20 56(3) yes . . .
N8 C21 C21 158(4) yes . . 2_666
N8 C21 C22 60.0(17) yes . . .
C20 C21 C21 146(4) yes . . 2_666
C20 C21 C22 116(3) yes . . .
C21 C21 C22 98(3) yes 2_666 . .
N7 C22 N8 107(2) yes 2_666 . .
N7 C22 C21 57.8(17) yes 2_666 . .
N8 C22 C21 49.3(16) yes . . .
Au1 N4 H4 119.453 no . . .
C16 N4 H4 119.454 no . . .
N1 C1 H1 119.707 no . . .
C2 C1 H1 119.697 no . . .
C1 C2 H2 120.093 no . . .
C3 C2 H2 120.098 no . . .
C2 C3 H3 119.944 no . . .
C4 C3 H3 119.951 no . . .
C3 C4 H4A 120.322 no . . .
C5 C4 H4A 120.321 no . . .
C6 C7 H7 120.789 no . . .
C8 C7 H7 120.778 no . . .
C7 C8 H8 119.264 no . . .
C9 C8 H8 119.267 no . . .
C8 C9 H9 120.684 no . . .
C10 C9 H9 120.672 no . . .
C11 C12 H12 118.641 no . . .
C13 C12 H12 118.646 no . . .
C12 C13 H13 120.506 no . . .
C14 C13 H13 120.512 no . . .
C13 C14 H14 120.559 no . . .
C15 C14 H14 120.571 no . . .
N3 C15 H15 119.683 no . . .
C14 C15 H15 119.682 no . . .
N5 C17 H17 117.959 no . . .
C18 C17 H17 117.965 no . . .
C17 C18 H18 123.034 no . . .
C19 C18 H18 123.036 no . . .
N6 C19 H19 117.553 no . . .
C18 C19 H19 117.550 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
N1 Au1 N2 C6 0.7(7) no . . . .
N1 Au1 N2 C10 -178.7(8) no . . . .
N2 Au1 N1 C1 175.6(8) no . . . .
N2 Au1 N1 C5 0.6(6) no . . . .
N1 Au1 N4 C16 -69.8(8) no . . . .
N4 Au1 N1 C1 -3.0(8) no . . . .
N4 Au1 N1 C5 -178.0(6) no . . . .
N2 Au1 N3 C11 -1.3(6) no . . . .
N2 Au1 N3 C15 -178.9(9) no . . . .
N3 Au1 N2 C6 179.2(8) no . . . .
N3 Au1 N2 C10 -0.1(7) no . . . .
N3 Au1 N4 C16 112.1(8) no . . . .
N4 Au1 N3 C11 177.3(6) no . . . .
N4 Au1 N3 C15 -0.3(9) no . . . .
Au1 N1 C1 C2 -175.1(7) no . . . .
Au1 N1 C5 C4 177.1(7) no . . . .
Au1 N1 C5 C6 -1.6(12) no . . . .
C1 N1 C5 C4 1.7(16) no . . . .
C1 N1 C5 C6 -177.1(10) no . . . .
C5 N1 C1 C2 -0.3(17) no . . . .
Au1 N2 C6 C5 -1.8(12) no . . . .
Au1 N2 C6 C7 178.9(7) no . . . .
Au1 N2 C10 C9 -178.7(7) no . . . .
Au1 N2 C10 C11 1.5(13) no . . . .
C6 N2 C10 C9 1.9(17) no . . . .
C6 N2 C10 C11 -177.8(10) no . . . .
C10 N2 C6 C5 177.6(10) no . . . .
C10 N2 C6 C7 -1.8(17) no . . . .
Au1 N3 C11 C10 2.4(12) no . . . .
Au1 N3 C11 C12 179.3(7) no . . . .
Au1 N3 C15 C14 177.6(8) no . . . .
C11 N3 C15 C14 0.2(18) no . . . .
C15 N3 C11 C10 -179.9(10) no . . . .
C15 N3 C11 C12 -2.9(17) no . . . .
Au1 N4 C16 N5 9.0(14) no . . . .
Au1 N4 C16 N6 -173.0(7) no . . . .
C16 N5 C17 C18 -5.9(17) no . . . .
C17 N5 C16 N4 -179.0(10) no . . . .
C17 N5 C16 N6 3.1(17) no . . . .
C16 N6 C19 C18 0.1(17) no . . . .
C19 N6 C16 N4 -178.2(10) no . . . .
C19 N6 C16 N5 -0.3(17) no . . . .
C20 N7 C21 N7 178(5) no . . . 2_666
C20 N7 C21 N8 -1(3) no . . . .
C20 N7 C21 C20 -0.0(19) no . . . .
C20 N7 C21 C21 178(3) no . . . 2_666
C21 N7 C20 N8 1(3) no . . . .
C21 N7 C20 C21 -0(2) no . . . .
C20 N7 C21 N7 -1(4) no . . 2_666 2_666
C20 N7 C21 N8 179(3) no . . 2_666 2_666
C20 N7 C21 C21 -1(2) no . . 2_666 .
C20 N7 C21 C22 179(2) no . . 2_666 2_666
C21 N7 C20 N8 3(5) no 2_666 . . .
C21 N7 C20 C21 2(3) no 2_666 . . .
C21 N7 C21 N7 0(3) no . . 2_666 2_666
C21 N7 C21 N8 -180(4) no . . 2_666 2_666
C21 N7 C21 C21 -0.0(19) no . . 2_666 .
C21 N7 C21 C22 -180(3) no . . 2_666 2_666
C21 N7 C21 N7 -0(3) no 2_666 . . 2_666
C21 N7 C21 N8 -179(5) no 2_666 . . .
C21 N7 C21 C20 -178(3) no 2_666 . . .
C21 N7 C21 C21 0.0(15) no 2_666 . . 2_666
C21 N7 C22 N8 -0(4) no . . 2_666 2_666
C21 N7 C22 C21 0(3) no . . 2_666 2_666
C22 N7 C21 N7 -0(5) no 2_666 . . 2_666
C22 N7 C21 N8 -179(3) no 2_666 . . .
C22 N7 C21 C20 -178(3) no 2_666 . . .
C22 N7 C21 C21 -0(4) no 2_666 . . 2_666
C21 N7 C22 N8 -0.4(19) no 2_666 . 2_666 2_666
C21 N7 C22 C21 0.0(14) no 2_666 . 2_666 2_666
C22 N7 C21 N7 180(4) no 2_666 . 2_666 2_666
C22 N7 C21 N8 0(3) no 2_666 . 2_666 2_666
C22 N7 C21 C21 180(2) no 2_666 . 2_666 .
C22 N7 C21 C22 0.0(14) no 2_666 . 2_666 2_666
C20 N8 C21 N7 1(4) no . . . .
C20 N8 C21 N7 -178(4) no . . . 2_666
C20 N8 C21 C20 0(3) no . . . .
C20 N8 C21 C21 -177(9) no . . . 2_666
C20 N8 C21 C22 -179(3) no . . . .
C21 N8 C20 N7 -1(3) no . . . .
C21 N8 C20 C21 -0.0(18) no . . . .
C20 N8 C22 N7 1(4) no . . . 2_666
C20 N8 C22 C21 1(3) no . . . .
C22 N8 C20 N7 -3(5) no . . . .
C22 N8 C20 C21 -2(3) no . . . .
C21 N8 C22 N7 -0(2) no . . . 2_666
C21 N8 C22 C21 0.0(15) no . . . .
C22 N8 C21 N7 180(4) no . . . .
C22 N8 C21 N7 0.4(19) no . . . 2_666
C22 N8 C21 C20 179(3) no . . . .
C22 N8 C21 C21 1(8) no . . . 2_666
C22 N8 C21 C22 -0.0(12) no . . . .
N1 C1 C2 C3 -1.3(17) no . . . .
C1 C2 C3 C4 1.5(17) no . . . .
C2 C3 C4 C5 -0.1(18) no . . . .
C3 C4 C5 N1 -1.5(18) no . . . .
C3 C4 C5 C6 177.1(10) no . . . .
N1 C5 C6 N2 2.2(14) no . . . .
N1 C5 C6 C7 -178.5(10) no . . . .
C4 C5 C6 N2 -176.5(11) no . . . .
C4 C5 C6 C7 2.8(19) no . . . .
N2 C6 C7 C8 -0.3(16) no . . . .
C5 C6 C7 C8 -179.6(10) no . . . .
C6 C7 C8 C9 2.2(18) no . . . .
C7 C8 C9 C10 -2.1(18) no . . . .
C8 C9 C10 N2 0.0(18) no . . . .
C8 C9 C10 C11 179.8(11) no . . . .
N2 C10 C11 N3 -2.6(15) no . . . .
N2 C10 C11 C12 -179.0(10) no . . . .
C9 C10 C11 N3 177.7(11) no . . . .
C9 C10 C11 C12 1(2) no . . . .
N3 C11 C12 C13 6.0(18) no . . . .
C10 C11 C12 C13 -177.7(11) no . . . .
C11 C12 C13 C14 -6(2) no . . . .
C12 C13 C14 C15 3(2) no . . . .
C13 C14 C15 N3 -0(2) no . . . .
N5 C17 C18 C19 5.7(18) no . . . .
C17 C18 C19 N6 -2.6(18) no . . . .
N7 C20 C21 N7 -0.0(7) no . . . .
N7 C20 C21 N8 179(3) no . . . .
N7 C20 C21 C21 -3(6) no . . . 2_666
N7 C20 C21 C22 -180(4) no . . . .
N8 C20 C21 N7 -179(3) no . . . .
N8 C20 C21 N8 0.0(9) no . . . .
N8 C20 C21 C21 178(6) no . . . 2_666
N8 C20 C21 C22 1(3) no . . . .
N7 C21 C21 N7 -180(2049939) no . . 2_666 2_666
N7 C21 C21 N7 -0.0(8) no . . 2_666 .
N7 C21 C21 N8 1(9) no . . 2_666 2_666
N7 C21 C21 C20 177(6) no . . 2_666 2_666
N7 C21 C21 C22 0.0(19) no . . 2_666 2_666
N7 C21 C21 N7 0.0(8) no 2_666 . 2_666 2_666
N7 C21 C21 N7 180(2154827) no 2_666 . 2_666 .
N7 C21 C21 N8 -179(9) no 2_666 . 2_666 2_666
N7 C21 C21 C20 -3(5) no 2_666 . 2_666 2_666
N7 C21 C21 C22 -180(3) no 2_666 . 2_666 2_666
N7 C21 C22 N7 0.0(7) no 2_666 . . 2_666
N7 C21 C22 N8 -180(3) no 2_666 . . .
N8 C21 C21 N7 -1(9) no . . 2_666 2_666
N8 C21 C21 N7 179(10) no . . 2_666 .
N8 C21 C21 N8 180(2063765) no . . 2_666 2_666
N8 C21 C21 C20 -4(13) no . . 2_666 2_666
N8 C21 C21 C22 179(8) no . . 2_666 2_666
N8 C21 C22 N7 180(3) no . . . 2_666
N8 C21 C22 N8 -0.0(9) no . . . .
C20 C21 C21 N7 -177(7) no . . 2_666 2_666
C20 C21 C21 N7 3(6) no . . 2_666 .
C20 C21 C21 N8 4(14) no . . 2_666 2_666
C20 C21 C21 C20 -180(2231710) no . . 2_666 2_666
C20 C21 C21 C22 3(8) no . . 2_666 2_666
C20 C21 C22 N7 178(4) no . . . 2_666
C20 C21 C22 N8 -1(3) no . . . .
C21 C21 C22 N7 0(2) no 2_666 . . 2_666
C21 C21 C22 N8 -179(3) no 2_666 . . .
C22 C21 C21 N7 -0(2) no . . 2_666 2_666
C22 C21 C21 N7 180(3) no . . 2_666 .
C22 C21 C21 N8 -179(8) no . . 2_666 2_666
C22 C21 C21 C20 -3(7) no . . 2_666 2_666
C22 C21 C21 C22 180(2150056) no . . 2_666 2_666

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
Au1 N5 3.056(10) no . .
N1 N5 3.275(12) no . .
N1 C3 2.760(15) no . .
N1 C16 3.558(14) no . .
N2 C8 2.709(16) no . .
N3 C13 2.728(18) no . .
N4 C1 3.245(16) no . .
N4 C15 3.281(18) no . .
N4 C17 3.522(16) no . .
N4 C19 3.537(16) no . .
N5 C1 3.232(14) no . .
N5 C19 2.693(16) no . .
N6 C17 2.708(17) no . .
N8 C20 3.58(4) no . 2_666
C1 C4 2.755(17) no . .
C1 C16 3.470(16) no . .
C2 C5 2.747(18) no . .
C4 C7 3.093(17) no . .
C6 C9 2.776(18) no . .
C7 C10 2.773(15) no . .
C9 C12 3.129(17) no . .
C11 C14 2.797(17) no . .
C12 C15 2.715(19) no . .
C16 C18 2.697(19) no . .
C20 C20 3.50(6) no . 2_666
Au1 O3 3.556(11) no . .
Au1 O4 3.325(12) no . .
Au1 O7 3.053(13) no . .
Au1 O8 3.367(10) no . .
O1 N5 3.141(16) no . .
O1 N8 2.990(19) no . 1_565
O1 C3 3.546(16) no . 2_575
O1 C17 3.244(19) no . .
O1 C22 3.02(3) no . 1_565
O2 N5 3.534(14) no . 1_655
O2 C1 3.074(16) no . 1_655
O2 C2 3.176(14) no . 1_655
O2 C4 3.107(17) no . 2_675
O2 C7 3.285(17) no . 2_675
O2 C17 3.474(16) no . 1_655
O3 Au1 3.556(11) no . .
O3 O3 3.325(14) no . 2_675
O3 N2 3.038(15) no . .
O3 C2 3.387(16) no . 1_655
O3 C2 3.252(16) no . 2_575
O3 C3 3.336(16) no . 2_575
O3 C5 3.492(15) no . .
O3 C6 3.125(14) no . .
O3 C10 3.557(17) no . .
O4 Au1 3.325(12) no . .
O4 N2 3.370(14) no . .
O4 N3 2.962(16) no . .
O4 C10 3.323(16) no . .
O4 C11 3.124(17) no . .
O4 C14 3.265(16) no . 2_676
O4 C15 3.580(19) no . .
O5 N8 3.27(2) no . .
O5 C3 3.507(16) no . 2_565
O5 C4 3.382(16) no . 2_565
O5 C8 3.581(17) no . 2_665
O5 C20 3.53(4) no . .
O6 C4 3.308(14) no . 2_565
O6 C7 3.380(14) no . 2_565
O6 C17 3.571(18) no . 1_545
O6 C18 3.547(19) no . 1_545
O6 C22 3.58(4) no . 1_455
O7 Au1 3.053(13) no . .
O7 N3 3.387(16) no . .
O7 N4 3.556(15) no . .
O7 C19 3.478(16) no . 2_576
O7 C20 3.14(4) no . .
O8 Au1 3.367(10) no . .
O8 N1 2.922(15) no . .
O8 N2 3.317(15) no . .
O8 C1 3.483(17) no . .
O8 C4 3.578(19) no . .
O8 C5 2.958(18) no . .
O8 C6 3.218(17) no . .
O8 C9 3.377(17) no . 1_455
N1 O8 2.922(15) no . .
N1 C3 3.599(16) no . 2_575
N2 O3 3.038(15) no . .
N2 O4 3.370(14) no . .
N2 O8 3.317(15) no . .
N3 O4 2.962(16) no . .
N3 O7 3.387(16) no . .
N4 O7 3.556(15) no . .
N4 N6 3.050(15) no . 2_576
N5 O1 3.141(16) no . .
N5 O2 3.534(14) no . 1_455
N5 C3 3.530(16) no . 2_575
N6 N4 3.050(15) no . 2_576
N6 C13 3.469(16) no . 2_676
N6 C15 3.372(17) no . 2_576
N7 C13 3.45(2) no . 2_666
N7 C14 3.46(2) no . .
N7 C18 3.457(19) no . 2_576
N7 C19 3.38(2) no . 2_576
N8 O1 2.990(19) no . 1_545
N8 O5 3.27(2) no . .
N8 C12 3.41(3) no . .
N8 C13 3.57(2) no . .
C1 O2 3.074(16) no . 1_455
C1 O8 3.483(17) no . .
C1 C3 3.504(19) no . 2_575
C2 O2 3.176(14) no . 1_455
C2 O3 3.387(16) no . 1_455
C2 O3 3.252(16) no . 2_575
C2 C3 3.599(17) no . 2_575
C2 C4 3.430(16) no . 2_575
C2 C8 3.493(17) no . 1_455
C2 C9 3.559(18) no . 1_455
C3 O1 3.546(16) no . 2_575
C3 O3 3.336(16) no . 2_575
C3 O5 3.507(16) no . 2_565
C3 N1 3.599(16) no . 2_575
C3 N5 3.530(16) no . 2_575
C3 C1 3.504(19) no . 2_575
C3 C2 3.599(17) no . 2_575
C3 C17 3.596(16) no . 2_575
C4 O2 3.107(17) no . 2_675
C4 O5 3.382(16) no . 2_565
C4 O6 3.308(14) no . 2_565
C4 O8 3.578(19) no . .
C4 C2 3.430(16) no . 2_575
C5 O3 3.492(15) no . .
C5 O8 2.958(18) no . .
C6 O3 3.125(14) no . .
C6 O8 3.218(17) no . .
C7 O2 3.285(17) no . 2_675
C7 O6 3.380(14) no . 2_565
C8 O5 3.581(17) no . 2_665
C8 C2 3.493(17) no . 1_655
C8 C8 3.519(18) no . 2_665
C9 O8 3.377(17) no . 1_655
C9 C2 3.559(18) no . 1_655
C10 O3 3.557(17) no . .
C10 O4 3.323(16) no . .
C11 O4 3.124(17) no . .
C12 N8 3.41(3) no . .
C12 C22 3.53(4) no . .
C13 N6 3.469(16) no . 2_676
C13 N7 3.45(2) no . 2_666
C13 N8 3.57(2) no . .
C13 C16 3.586(17) no . 2_676
C13 C19 3.516(19) no . 2_676
C13 C21 3.32(4) no . .
C13 C21 3.52(4) no . 2_666
C13 C22 3.53(3) no . .
C14 O4 3.265(16) no . 2_676
C14 N7 3.46(2) no . .
C14 C15 3.591(19) no . 2_676
C14 C21 3.57(4) no . .
C15 O4 3.580(19) no . .
C15 N6 3.372(17) no . 2_576
C15 C14 3.591(19) no . 2_676
C15 C15 3.535(18) no . 2_676
C15 C19 3.44(2) no . 2_576
C16 C13 3.586(17) no . 2_676
C17 O1 3.244(19) no . .
C17 O2 3.474(16) no . 1_455
C17 O6 3.571(18) no . 1_565
C17 C3 3.596(16) no . 2_575
C18 O6 3.547(19) no . 1_565
C18 N7 3.457(19) no . 2_576
C18 C22 3.30(4) no . 1_465
C19 O7 3.478(16) no . 2_576
C19 N7 3.38(2) no . 2_576
C19 C13 3.516(19) no . 2_676
C19 C15 3.44(2) no . 2_576
C19 C22 3.56(4) no . 1_465
C20 O5 3.53(4) no . .
C20 O7 3.14(4) no . .
C21 C13 3.32(4) no . .
C21 C13 3.52(4) no . 2_666
C21 C14 3.57(4) no . .
C22 O1 3.02(3) no . 1_545
C22 O6 3.58(4) no . 1_655
C22 C12 3.53(4) no . .
C22 C13 3.53(3) no . .
C22 C18 3.30(4) no . 1_645
C22 C19 3.56(4) no . 1_645
Au1 H1 3.1370 no . .
Au1 H15 3.1063 no . .
N1 H2 3.2220 no . .
N1 H4 3.5789 no . .
N1 H4A 3.2378 no . .
N2 H7 3.2079 no . .
N2 H9 3.2090 no . .
N3 H4 3.3263 no . .
N3 H12 3.1790 no . .
N3 H14 3.2063 no . .
N4 H1 2.7623 no . .
N4 H15 2.7774 no . .
N5 H1 2.8034 no . .
N5 H4 3.0957 no . .
N5 H18 3.2304 no . .
N6 H4 2.4919 no . .
N6 H18 3.2397 no . .
C1 H3 3.2260 no . .
C2 H4A 3.2273 no . .
C3 H1 3.2194 no . .
C4 H2 3.2312 no . .
C4 H7 2.8813 no . .
C5 H1 3.2149 no . .
C5 H3 3.2193 no . .
C5 H7 2.7783 no . .
C6 H4A 2.7012 no . .
C6 H8 3.2306 no . .
C7 H4A 2.8426 no . .
C7 H9 3.2584 no . .
C9 H7 3.2549 no . .
C9 H12 2.8900 no . .
C10 H8 3.2219 no . .
C10 H12 2.7282 no . .
C11 H9 2.7489 no . .
C11 H13 3.2433 no . .
C11 H15 3.2361 no . .
C12 H9 2.9205 no . .
C12 H14 3.2324 no . .
C13 H15 3.2080 no . .
C14 H12 3.2142 no . .
C15 H4 3.3170 no . .
C15 H13 3.2153 no . .
C16 H1 2.8261 no . .
C16 H15 3.5638 no . .
C16 H17 3.0982 no . .
C16 H19 3.1085 no . .
C17 H19 3.1614 no . .
C19 H17 3.1625 no . .
H1 H2 2.3230 no . .
H1 H4 3.1766 no . .
H2 H3 2.2904 no . .
H3 H4A 2.3314 no . .
H4 H15 2.7175 no . .
H4A H7 2.3685 no . .
H7 H8 2.3309 no . .
H8 H9 2.3011 no . .
H9 H12 2.4220 no . .
H12 H13 2.3224 no . .
H13 H14 2.3108 no . .
H14 H15 2.3191 no . .
H17 H18 2.3277 no . .
H18 H19 2.3204 no . .
Cl1 H1 3.1500 no . 1_655
Cl1 H2 3.0955 no . 1_655
Cl1 H3 3.2704 no . 2_575
Cl1 H7 3.3521 no . 2_675
Cl1 H14 3.1322 no . 2_676
Cl2 H4A 3.4295 no . 2_565
Cl2 H9 3.1676 no . 1_455
Cl2 H12 3.2002 no . 1_455
Cl2 H17 3.3467 no . 1_545
O1 H3 2.6776 no . 2_575
O1 H7 3.2374 no . 2_675
O1 H14 2.7744 no . 2_676
O1 H17 2.8274 no . .
O2 H1 2.5246 no . 1_655
O2 H2 2.7404 no . 1_655
O2 H4A 2.4815 no . 2_675
O2 H7 2.6468 no . 2_675
O3 H1 3.5237 no . 1_655
O3 H2 2.5354 no . 1_655
O3 H2 2.6073 no . 2_575
O3 H3 2.7730 no . 2_575
O4 H1 2.9457 no . 1_655
O4 H14 2.4525 no . 2_676
O4 H15 3.2946 no . 2_676
O5 H3 3.3756 no . 2_565
O5 H4A 3.1584 no . 2_565
O5 H8 2.6596 no . 2_665
O5 H17 2.7779 no . 1_545
O6 H4A 2.6189 no . 2_565
O6 H7 2.7100 no . 2_565
O6 H9 2.8500 no . 1_455
O6 H12 2.8946 no . 1_455
O6 H17 3.0904 no . 1_545
O6 H18 3.0531 no . 1_545
O7 H4 3.2343 no . .
O7 H12 2.8273 no . 1_455
O7 H18 3.3994 no . 1_545
O7 H19 2.7391 no . 2_576
O8 H9 2.5164 no . 1_455
O8 H12 3.3700 no . 1_455
N1 H3 3.3983 no . 2_575
N3 H19 3.4951 no . 2_576
N4 H4 3.5665 no . 2_576
N5 H3 2.8163 no . 2_575
N5 H4A 3.4311 no . 2_575
N5 H13 3.2202 no . 2_676
N5 H14 3.2770 no . 2_676
N6 H4 2.3337 no . 2_576
N6 H13 2.8886 no . 2_676
N6 H15 2.5963 no . 2_576
N7 H13 3.1133 no . 2_666
N7 H14 3.5151 no . .
N7 H18 3.0034 no . 2_576
N7 H19 2.8105 no . 2_576
N8 H17 3.1810 no . 1_545
C1 H3 3.4862 no . 2_575
C1 H9 3.5437 no . 1_455
C2 H8 3.5085 no . 1_455
C3 H8 3.4462 no . 1_455
C3 H17 3.0871 no . 2_575
C4 H2 3.5013 no . 2_575
C4 H17 3.1970 no . 2_575
C5 H2 3.5209 no . 2_575
C8 H2 3.3318 no . 1_655
C8 H8 3.4274 no . 2_665
C9 H2 3.5032 no . 1_655
C9 H8 3.4909 no . 2_665
C12 H4 3.5249 no . 1_655
C13 H4 3.5827 no . 1_655
C14 H15 3.2733 no . 2_676
C14 H19 3.5231 no . 2_576
C15 H14 3.5026 no . 2_676
C15 H15 3.4046 no . 2_676
C15 H19 2.9485 no . 2_576
C16 H4 3.3018 no . 2_576
C16 H13 3.0947 no . 2_676
C16 H14 3.4766 no . 2_676
C17 H3 2.9389 no . 2_575
C17 H4A 3.0292 no . 2_575
C17 H13 3.0052 no . 2_676
C18 H13 2.8281 no . 2_676
C19 H4 3.0521 no . 2_576
C19 H13 2.7054 no . 2_676
C19 H15 2.9432 no . 2_576
C20 H13 3.4411 no . 2_666
C20 H17 3.2334 no . 1_545
C20 H18 3.3487 no . 1_545
C20 H19 2.8455 no . 2_576
C21 H13 3.3831 no . .
C21 H13 3.2778 no . 2_666
C22 H12 3.4698 no . .
C22 H13 3.4017 no . .
C22 H14 3.4970 no . 2_666
C22 H18 2.8568 no . 1_645
C22 H19 3.3172 no . 1_645
H1 Cl1 3.1500 no . 1_455
H1 O2 2.5246 no . 1_455
H1 O3 3.5237 no . 1_455
H1 O4 2.9457 no . 1_455
H1 H4A 3.5968 no . 2_575
H2 Cl1 3.0955 no . 1_455
H2 O2 2.7404 no . 1_455
H2 O3 2.5354 no . 1_455
H2 O3 2.6073 no . 2_575
H2 C4 3.5013 no . 2_575
H2 C5 3.5209 no . 2_575
H2 C8 3.3318 no . 1_455
H2 C9 3.5032 no . 1_455
H2 H8 3.5248 no . 1_455
H3 Cl1 3.2704 no . 2_575
H3 O1 2.6776 no . 2_575
H3 O3 2.7730 no . 2_575
H3 O5 3.3756 no . 2_565
H3 N1 3.3983 no . 2_575
H3 N5 2.8163 no . 2_575
H3 C1 3.4862 no . 2_575
H3 C17 2.9389 no . 2_575
H3 H8 3.4385 no . 1_455
H3 H17 2.4434 no . 2_575
H4 O7 3.2343 no . .
H4 N4 3.5665 no . 2_576
H4 N6 2.3337 no . 2_576
H4 C12 3.5249 no . 1_455
H4 C13 3.5827 no . 1_455
H4 C16 3.3018 no . 2_576
H4 C19 3.0521 no . 2_576
H4 H4 3.2053 no . 2_576
H4 H12 3.2801 no . 1_455
H4 H13 3.4734 no . 1_455
H4 H19 2.9930 no . 2_576
H4A Cl2 3.4295 no . 2_565
H4A O2 2.4815 no . 2_675
H4A O5 3.1584 no . 2_565
H4A O6 2.6189 no . 2_565
H4A N5 3.4311 no . 2_575
H4A C17 3.0292 no . 2_575
H4A H1 3.5968 no . 2_575
H4A H17 2.6731 no . 2_575
H7 Cl1 3.3521 no . 2_675
H7 O1 3.2374 no . 2_675
H7 O2 2.6468 no . 2_675
H7 O6 2.7100 no . 2_565
H7 H9 3.5900 no . 2_665
H8 O5 2.6596 no . 2_665
H8 C2 3.5085 no . 1_655
H8 C3 3.4462 no . 1_655
H8 C8 3.4274 no . 2_665
H8 C9 3.4909 no . 2_665
H8 H2 3.5248 no . 1_655
H8 H3 3.4385 no . 1_655
H8 H8 3.5828 no . 2_665
H9 Cl2 3.1676 no . 1_655
H9 O6 2.8500 no . 1_655
H9 O8 2.5164 no . 1_655
H9 C1 3.5437 no . 1_655
H9 H7 3.5900 no . 2_665
H12 Cl2 3.2002 no . 1_655
H12 O6 2.8946 no . 1_655
H12 O7 2.8273 no . 1_655
H12 O8 3.3700 no . 1_655
H12 C22 3.4698 no . .
H12 H4 3.2801 no . 1_655
H13 N5 3.2202 no . 2_676
H13 N6 2.8886 no . 2_676
H13 N7 3.1133 no . 2_666
H13 C16 3.0947 no . 2_676
H13 C17 3.0052 no . 2_676
H13 C18 2.8281 no . 2_676
H13 C19 2.7054 no . 2_676
H13 C20 3.4411 no . 2_666
H13 C21 3.3831 no . .
H13 C21 3.2778 no . 2_666
H13 C22 3.4017 no . .
H13 H4 3.4734 no . 1_655
H13 H17 3.5097 no . 2_676
H13 H18 3.3171 no . 2_676
H13 H19 3.1042 no . 2_676
H14 Cl1 3.1322 no . 2_676
H14 O1 2.7744 no . 2_676
H14 O4 2.4525 no . 2_676
H14 N5 3.2770 no . 2_676
H14 N7 3.5151 no . .
H14 C15 3.5026 no . 2_676
H14 C16 3.4766 no . 2_676
H14 C22 3.4970 no . 2_666
H14 H15 3.3085 no . 2_676
H15 O4 3.2946 no . 2_676
H15 N6 2.5963 no . 2_576
H15 C14 3.2733 no . 2_676
H15 C15 3.4046 no . 2_676
H15 C19 2.9432 no . 2_576
H15 H14 3.3085 no . 2_676
H15 H15 3.5238 no . 2_676
H15 H19 2.6706 no . 2_576
H17 Cl2 3.3467 no . 1_565
H17 O1 2.8274 no . .
H17 O5 2.7779 no . 1_565
H17 O6 3.0904 no . 1_565
H17 N8 3.1810 no . 1_565
H17 C3 3.0871 no . 2_575
H17 C4 3.1970 no . 2_575
H17 C20 3.2334 no . 1_565
H17 H3 2.4434 no . 2_575
H17 H4A 2.6731 no . 2_575
H17 H13 3.5097 no . 2_676
H18 O6 3.0531 no . 1_565
H18 O7 3.3994 no . 1_565
H18 N7 3.0034 no . 2_576
H18 C20 3.3487 no . 1_565
H18 C22 2.8568 no . 1_465
H18 H13 3.3171 no . 2_676
H18 H18 3.2314 no . 2_586
H19 O7 2.7391 no . 2_576
H19 N3 3.4951 no . 2_576
H19 N7 2.8105 no . 2_576
H19 C14 3.5231 no . 2_576
H19 C15 2.9485 no . 2_576
H19 C20 2.8455 no . 2_576
H19 C22 3.3172 no . 1_465
H19 H4 2.9930 no . 2_576
H19 H13 3.1042 no . 2_676
H19 H15 2.6706 no . 2_576

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4 N6 . . 2_576 3.050(15) 0.860 2.334 140.9 no

#==============================================================================
# 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
#==============================================================================
_chemical_name_common            Autrpy-NHpym
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1016167'
