#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4063444
loop_
_publ_author_name
'Gaillard, Sylvain'
'Slawin, Alexandra M. Z.'
'Bonura, Allen T.'
'Stevens, Edwin D.'
'Nolan, Steven P.'
_publ_section_title
;
 Synthetic and Structural Studies of [AuCl3(NHC)] Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              394
_journal_paper_doi               10.1021/om900814e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C23 H32 Au Cl3 N2,C23 H32 Au Cl N2'
_chemical_formula_sum            'C46 H64 Au2 Cl4 N4'
_chemical_formula_weight         1208.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.709(7)
_cell_angle_beta                 104.723(8)
_cell_angle_gamma                97.566(9)
_cell_formula_units_Z            2
_cell_length_a                   12.378(3)
_cell_length_b                   13.778(3)
_cell_length_c                   14.681(3)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      1.53
_cell_volume                     2230.6(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.846
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.351
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+40.3966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                5949
_reflns_number_total             7787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900814e_si_002.cif
_cod_data_source_block           AuCl3(IAd),AuCl(IAd)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        2230.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.32653(4) 0.51700(3) 0.72086(3) 0.02121(13) Uani 1 1 d . . .
Cl1 Cl 0.4400(3) 0.6878(2) 0.7986(2) 0.0332(7) Uani 1 1 d . . .
Cl2 Cl 0.1602(3) 0.5741(2) 0.6981(2) 0.0338(7) Uani 1 1 d . . .
Cl3 Cl 0.4824(3) 0.4427(2) 0.7322(2) 0.0359(7) Uani 1 1 d . . .
C1 C 0.2289(10) 0.3693(8) 0.6571(8) 0.020(2) Uani 1 1 d . . .
N2 N 0.1944(8) 0.3079(7) 0.5579(6) 0.024(2) Uani 1 1 d . . .
C3 C 0.1311(10) 0.2105(9) 0.5478(9) 0.030(3) Uani 1 1 d . . .
H3A H 0.0952 0.1515 0.4864 0.036 Uiso 1 1 calc R . .
C4 C 0.1307(11) 0.2157(9) 0.6386(9) 0.034(3) Uani 1 1 d . . .
H4A H 0.0943 0.1606 0.6540 0.041 Uiso 1 1 calc R . .
N5 N 0.1917(8) 0.3140(7) 0.7080(7) 0.024(2) Uani 1 1 d . . .
C6 C 0.2138(10) 0.3289(9) 0.4677(8) 0.024(2) Uani 1 1 d . . .
C7 C 0.2777(11) 0.2484(10) 0.4207(9) 0.035(3) Uani 1 1 d . . .
H7A H 0.3532 0.2584 0.4705 0.042 Uiso 1 1 calc R . .
H7B H 0.2328 0.1761 0.4027 0.042 Uiso 1 1 calc R . .
C8 C 0.2952(11) 0.2621(10) 0.3261(10) 0.037(3) Uani 1 1 d . . .
H8A H 0.3379 0.2103 0.2960 0.045 Uiso 1 1 calc R . .
C9 C 0.1757(11) 0.2423(10) 0.2501(9) 0.036(3) Uani 1 1 d . . .
H9A H 0.1841 0.2484 0.1867 0.043 Uiso 1 1 calc R . .
H9B H 0.1319 0.1700 0.2334 0.043 Uiso 1 1 calc R . .
C10 C 0.1106(11) 0.3217(9) 0.2946(9) 0.029(3) Uani 1 1 d . . .
H10A H 0.0337 0.3088 0.2440 0.034 Uiso 1 1 calc R . .
C11 C 0.0949(9) 0.3103(8) 0.3906(8) 0.021(2) Uani 1 1 d . . .
H11A H 0.0492 0.2388 0.3741 0.025 Uiso 1 1 calc R . .
H11B H 0.0530 0.3621 0.4201 0.025 Uiso 1 1 calc R . .
C12 C 0.2813(9) 0.4395(8) 0.4940(8) 0.023(2) Uani 1 1 d . . .
H12A H 0.3574 0.4525 0.5442 0.027 Uiso 1 1 calc R . .
H12B H 0.2400 0.4914 0.5245 0.027 Uiso 1 1 calc R . .
C13 C 0.2970(11) 0.4529(10) 0.3972(9) 0.036(3) Uani 1 1 d . . .
H13A H 0.3415 0.5259 0.4146 0.043 Uiso 1 1 calc R . .
C14 C 0.3609(11) 0.3738(10) 0.3515(10) 0.039(3) Uani 1 1 d . . .
H14A H 0.4382 0.3873 0.4001 0.046 Uiso 1 1 calc R . .
H14B H 0.3705 0.3818 0.2892 0.046 Uiso 1 1 calc R . .
C15 C 0.1791(12) 0.4331(10) 0.3208(9) 0.037(3) Uani 1 1 d . . .
H15A H 0.1883 0.4416 0.2585 0.044 Uiso 1 1 calc R . .
H15B H 0.1371 0.4851 0.3498 0.044 Uiso 1 1 calc R . .
C16 C 0.2036(12) 0.3429(10) 0.8174(9) 0.037(3) Uani 1 1 d . . .
C17 C 0.247(2) 0.2577(14) 0.8506(13) 0.090(7) Uani 1 1 d . . .
H17A H 0.3220 0.2529 0.8394 0.109 Uiso 1 1 calc R . .
H17B H 0.1923 0.1889 0.8092 0.109 Uiso 1 1 calc R . .
C18 C 0.261(2) 0.2822(18) 0.9648(16) 0.092(7) Uani 1 1 d . . .
H18A H 0.2933 0.2291 0.9895 0.111 Uiso 1 1 calc R . .
C19 C 0.1405(18) 0.2791(16) 0.9646(13) 0.075(6) Uani 1 1 d . . .
H19A H 0.0930 0.2099 0.9145 0.090 Uiso 1 1 calc R . .
H19B H 0.1378 0.2811 1.0320 0.090 Uiso 1 1 calc R . .
C20 C 0.0855(19) 0.3585(17) 0.9432(17) 0.090(7) Uani 1 1 d . . .
H20A H 0.0071 0.3531 0.9507 0.108 Uiso 1 1 calc R . .
C21 C 0.0854(19) 0.3375(18) 0.8264(14) 0.088(7) Uani 1 1 d . . .
H21A H 0.0360 0.2671 0.7812 0.106 Uiso 1 1 calc R . .
H21B H 0.0524 0.3906 0.8038 0.106 Uiso 1 1 calc R . .
C22 C 0.2834(18) 0.4470(14) 0.8863(11) 0.078(6) Uani 1 1 d . . .
H22A H 0.2615 0.5023 0.8609 0.094 Uiso 1 1 calc R . .
H22B H 0.3626 0.4440 0.8854 0.094 Uiso 1 1 calc R . .
C23 C 0.2806(19) 0.4774(17) 0.9999(12) 0.084(7) Uani 1 1 d . . .
H23A H 0.3280 0.5496 1.0452 0.101 Uiso 1 1 calc R . .
C24 C 0.329(2) 0.392(2) 1.0268(14) 0.129(11) Uani 1 1 d . . .
H24A H 0.4071 0.3974 1.0206 0.155 Uiso 1 1 calc R . .
H24B H 0.3366 0.4050 1.0988 0.155 Uiso 1 1 calc R . .
C25 C 0.158(3) 0.4657(18) 0.9929(18) 0.116(10) Uani 1 1 d . . .
H25A H 0.1533 0.4950 1.0624 0.139 Uiso 1 1 calc R . .
H25B H 0.1253 0.5093 0.9559 0.139 Uiso 1 1 calc R . .
Au31 Au 0.85628(4) 0.06203(3) 0.72638(3) 0.02161(13) Uani 1 1 d . . .
Cl31 Cl 1.0122(2) -0.0052(2) 0.7104(2) 0.0268(6) Uani 1 1 d . . .
C31 C 0.7226(9) 0.1251(8) 0.7399(9) 0.024(3) Uani 1 1 d . . .
N32 N 0.6611(8) 0.1628(7) 0.6732(8) 0.028(2) Uani 1 1 d . . .
C33 C 0.5780(13) 0.2043(10) 0.7112(12) 0.044(4) Uani 1 1 d . . .
H33A H 0.5236 0.2361 0.6800 0.053 Uiso 1 1 calc R . .
C34 C 0.5880(11) 0.1919(10) 0.7983(11) 0.036(3) Uani 1 1 d . . .
H34A H 0.5425 0.2131 0.8411 0.043 Uiso 1 1 calc R . .
N35 N 0.6767(8) 0.1424(7) 0.8158(8) 0.027(2) Uani 1 1 d . . .
C36 C 0.6788(11) 0.1608(9) 0.5745(9) 0.030(3) Uani 1 1 d . . .
C37 C 0.6702(10) 0.0467(9) 0.5071(9) 0.028(3) Uani 1 1 d . . .
H37A H 0.7276 0.0171 0.5435 0.034 Uiso 1 1 calc R . .
H37B H 0.5929 0.0031 0.4918 0.034 Uiso 1 1 calc R . .
C38 C 0.6917(12) 0.0435(11) 0.4082(10) 0.039(3) Uani 1 1 d . . .
H38A H 0.6876 -0.0306 0.3654 0.046 Uiso 1 1 calc R . .
C39 C 0.5981(12) 0.0866(12) 0.3514(12) 0.050(4) Uani 1 1 d . . .
H39A H 0.6100 0.0854 0.2869 0.060 Uiso 1 1 calc R . .
H39B H 0.5212 0.0420 0.3356 0.060 Uiso 1 1 calc R . .
C40 C 0.6056(11) 0.1977(11) 0.4178(11) 0.039(3) Uani 1 1 d . . .
H40A H 0.5446 0.2259 0.3821 0.046 Uiso 1 1 calc R . .
C41 C 0.5896(11) 0.2020(11) 0.5182(10) 0.037(3) Uani 1 1 d . . .
H41A H 0.5942 0.2757 0.5601 0.044 Uiso 1 1 calc R . .
H41B H 0.5125 0.1596 0.5054 0.044 Uiso 1 1 calc R . .
C42 C 0.7973(11) 0.2289(10) 0.5969(10) 0.034(3) Uani 1 1 d . . .
H42A H 0.8027 0.3024 0.6400 0.040 Uiso 1 1 calc R . .
H42B H 0.8575 0.2021 0.6338 0.040 Uiso 1 1 calc R . .
C43 C 0.8152(11) 0.2256(10) 0.4985(10) 0.035(3) Uani 1 1 d . . .
H43A H 0.8931 0.2699 0.5135 0.042 Uiso 1 1 calc R . .
C44 C 0.8092(10) 0.1120(11) 0.4320(10) 0.035(3) Uani 1 1 d . . .
H44A H 0.8234 0.1107 0.3682 0.042 Uiso 1 1 calc R . .
H44B H 0.8692 0.0843 0.4680 0.042 Uiso 1 1 calc R . .
C45 C 0.7256(12) 0.2684(12) 0.4404(12) 0.046(4) Uani 1 1 d . . .
H45A H 0.7393 0.2662 0.3762 0.055 Uiso 1 1 calc R . .
H45B H 0.7297 0.3423 0.4813 0.055 Uiso 1 1 calc R . .
C46 C 0.7113(9) 0.1074(9) 0.9028(9) 0.024(2) Uani 1 1 d . . .
C47 C 0.6910(10) -0.0127(8) 0.8617(8) 0.023(2) Uani 1 1 d . . .
H47A H 0.7360 -0.0348 0.8149 0.028 Uiso 1 1 calc R . .
H47B H 0.6087 -0.0444 0.8233 0.028 Uiso 1 1 calc R . .
C48 C 0.7272(10) -0.0519(10) 0.9496(9) 0.029(3) Uani 1 1 d . . .
H48A H 0.7136 -0.1304 0.9216 0.035 Uiso 1 1 calc R . .
C49 C 0.6578(10) -0.0200(10) 1.0204(9) 0.031(3) Uani 1 1 d . . .
H49A H 0.5753 -0.0530 0.9836 0.038 Uiso 1 1 calc R . .
H49B H 0.6818 -0.0447 1.0771 0.038 Uiso 1 1 calc R . .
C50 C 0.6759(11) 0.0978(11) 1.0611(9) 0.036(3) Uani 1 1 d . . .
H50A H 0.6287 0.1181 1.1072 0.043 Uiso 1 1 calc R . .
C51 C 0.6405(12) 0.1389(10) 0.9761(10) 0.037(3) Uani 1 1 d . . .
H51A H 0.6535 0.2165 1.0050 0.045 Uiso 1 1 calc R . .
H51B H 0.5577 0.1091 0.9386 0.045 Uiso 1 1 calc R . .
C52 C 0.8398(10) 0.1569(10) 0.9651(9) 0.032(3) Uani 1 1 d . . .
H52A H 0.8878 0.1386 0.9203 0.038 Uiso 1 1 calc R . .
H52B H 0.8527 0.2346 0.9936 0.038 Uiso 1 1 calc R . .
C53 C 0.8740(10) 0.1163(10) 1.0503(9) 0.033(3) Uani 1 1 d . . .
H53A H 0.9571 0.1485 1.0893 0.040 Uiso 1 1 calc R . .
C54 C 0.8562(10) -0.0037(10) 1.0066(9) 0.030(3) Uani 1 1 d . . .
H54A H 0.8820 -0.0300 1.0619 0.036 Uiso 1 1 calc R . .
H54B H 0.9014 -0.0238 0.9597 0.036 Uiso 1 1 calc R . .
C55 C 0.8032(12) 0.1456(11) 1.1221(10) 0.043(3) Uani 1 1 d . . .
H55A H 0.8169 0.2232 1.1534 0.052 Uiso 1 1 calc R . .
H55B H 0.8259 0.1180 1.1769 0.052 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Cl2 87.5(3) . . ?
C1 Au1 Cl3 86.7(3) . . ?
Cl2 Au1 Cl3 174.06(11) . . ?
C1 Au1 Cl1 178.6(3) . . ?
Cl2 Au1 Cl1 92.69(11) . . ?
Cl3 Au1 Cl1 93.09(11) . . ?
N5 C1 N2 108.9(9) . . ?
N5 C1 Au1 124.9(8) . . ?
N2 C1 Au1 126.2(8) . . ?
C1 N2 C3 106.9(9) . . ?
C1 N2 C6 131.3(9) . . ?
C3 N2 C6 121.8(8) . . ?
C4 C3 N2 107.6(9) . . ?
C4 C3 H3A 126.2 . . ?
N2 C3 H3A 126.2 . . ?
C3 C4 N5 109.0(10) . . ?
C3 C4 H4A 125.5 . . ?
N5 C4 H4A 125.5 . . ?
C1 N5 C4 107.6(9) . . ?
C1 N5 C16 131.6(9) . . ?
C4 N5 C16 120.7(10) . . ?
N2 C6 C12 113.7(8) . . ?
N2 C6 C7 107.3(9) . . ?
C12 C6 C7 109.8(9) . . ?
N2 C6 C11 107.7(9) . . ?
C12 C6 C11 109.1(9) . . ?
C7 C6 C11 109.1(9) . . ?
C8 C7 C6 110.0(11) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C14 C8 C7 110.5(10) . . ?
C14 C8 C9 108.8(11) . . ?
C7 C8 C9 107.6(10) . . ?
C14 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C10 C9 C8 110.4(10) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 109.6(10) . . ?
C9 C10 C15 109.3(10) . . ?
C11 C10 C15 109.2(9) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C15 C10 H10A 109.6 . . ?
C10 C11 C6 109.3(9) . . ?
C10 C11 H11A 109.8 . . ?
C6 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C6 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C6 C12 C13 109.7(9) . . ?
C6 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C6 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C15 109.2(10) . . ?
C14 C13 C12 109.4(11) . . ?
C15 C13 C12 109.1(10) . . ?
C14 C13 H13A 109.7 . . ?
C15 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C13 C14 C8 110.4(10) . . ?
C13 C14 H14A 109.6 . . ?
C8 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C8 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C13 C15 C10 109.8(10) . . ?
C13 C15 H15A 109.7 . . ?
C10 C15 H15A 109.7 . . ?
C13 C15 H15B 109.7 . . ?
C10 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N5 C16 C21 107.2(11) . . ?
N5 C16 C22 115.3(10) . . ?
C21 C16 C22 111.6(15) . . ?
N5 C16 C17 107.9(12) . . ?
C21 C16 C17 106.1(15) . . ?
C22 C16 C17 108.2(14) . . ?
C16 C17 C18 110.9(16) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C24 107(2) . . ?
C19 C18 C17 101.2(17) . . ?
C24 C18 C17 110.1(17) . . ?
C19 C18 H18A 112.5 . . ?
C24 C18 H18A 112.5 . . ?
C17 C18 H18A 112.5 . . ?
C20 C19 C18 119.7(18) . . ?
C20 C19 H19A 107.4 . . ?
C18 C19 H19A 107.4 . . ?
C20 C19 H19B 107.4 . . ?
C18 C19 H19B 107.4 . . ?
H19A C19 H19B 106.9 . . ?
C19 C20 C25 114(2) . . ?
C19 C20 C21 101.5(18) . . ?
C25 C20 C21 98.9(16) . . ?
C19 C20 H20A 113.5 . . ?
C25 C20 H20A 113.5 . . ?
C21 C20 H20A 113.5 . . ?
C16 C21 C20 112.1(16) . . ?
C16 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C16 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C16 C22 C23 112.0(13) . . ?
C16 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C16 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C25 C23 C24 111.9(18) . . ?
C25 C23 C22 105.7(16) . . ?
C24 C23 C22 100(2) . . ?
C25 C23 H23A 112.7 . . ?
C24 C23 H23A 112.7 . . ?
C22 C23 H23A 112.7 . . ?
C18 C24 C23 115.8(17) . . ?
C18 C24 H24A 108.3 . . ?
C23 C24 H24A 108.3 . . ?
C18 C24 H24B 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C20 C25 C23 117(2) . . ?
C20 C25 H25A 108.1 . . ?
C23 C25 H25A 108.1 . . ?
C20 C25 H25B 108.1 . . ?
C23 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C31 Au31 Cl31 178.1(3) . . ?
N35 C31 N32 106.1(10) . . ?
N35 C31 Au31 128.3(8) . . ?
N32 C31 Au31 125.6(8) . . ?
C31 N32 C33 108.4(10) . . ?
C31 N32 C36 126.5(9) . . ?
C33 N32 C36 125.0(10) . . ?
C34 C33 N32 108.0(12) . . ?
C34 C33 H33A 126.0 . . ?
N32 C33 H33A 126.0 . . ?
C33 C34 N35 107.5(11) . . ?
C33 C34 H34A 126.3 . . ?
N35 C34 H34A 126.3 . . ?
C31 N35 C34 110.1(10) . . ?
C31 N35 C46 125.1(9) . . ?
C34 N35 C46 124.7(10) . . ?
C41 C36 N32 111.2(10) . . ?
C41 C36 C42 109.0(10) . . ?
N32 C36 C42 109.2(10) . . ?
C41 C36 C37 108.1(10) . . ?
N32 C36 C37 109.5(9) . . ?
C42 C36 C37 109.9(10) . . ?
C38 C37 C36 110.2(9) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C44 C38 C37 109.4(10) . . ?
C44 C38 C39 109.7(11) . . ?
C37 C38 C39 108.2(11) . . ?
C44 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C40 C39 C38 108.7(11) . . ?
C40 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 C41 111.0(11) . . ?
C39 C40 C45 109.9(11) . . ?
C41 C40 C45 108.3(11) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C45 C40 H40A 109.2 . . ?
C36 C41 C40 111.3(10) . . ?
C36 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C36 109.0(10) . . ?
C43 C42 H42A 109.9 . . ?
C36 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C36 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C42 C43 C45 111.4(11) . . ?
C42 C43 C44 110.2(10) . . ?
C45 C43 C44 109.1(11) . . ?
C42 C43 H43A 108.7 . . ?
C45 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C38 C44 C43 109.5(10) . . ?
C38 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C38 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C43 C45 C40 107.4(10) . . ?
C43 C45 H45A 110.2 . . ?
C40 C45 H45A 110.2 . . ?
C43 C45 H45B 110.2 . . ?
C40 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
N35 C46 C47 108.6(9) . . ?
N35 C46 C51 112.1(10) . . ?
C47 C46 C51 108.1(9) . . ?
N35 C46 C52 111.0(9) . . ?
C47 C46 C52 109.5(10) . . ?
C51 C46 C52 107.5(10) . . ?
C46 C47 C48 110.2(9) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 110.0(10) . . ?
C49 C48 C54 110.3(10) . . ?
C47 C48 C54 108.7(10) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C54 C48 H48A 109.3 . . ?
C50 C49 C48 109.6(10) . . ?
C50 C49 H49A 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C49 C50 C51 111.4(10) . . ?
C49 C50 C55 108.2(11) . . ?
C51 C50 C55 110.5(11) . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
C55 C50 H50A 108.9 . . ?
C50 C51 C46 110.0(10) . . ?
C50 C51 H51A 109.7 . . ?
C46 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
C46 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C53 C52 C46 109.9(10) . . ?
C53 C52 H52A 109.7 . . ?
C46 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C46 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C52 C53 C55 110.9(11) . . ?
C52 C53 C54 110.0(10) . . ?
C55 C53 C54 109.3(11) . . ?
C52 C53 H53A 108.9 . . ?
C55 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C53 C54 C48 108.1(9) . . ?
C53 C54 H54A 110.1 . . ?
C48 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C48 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C53 C55 C50 108.4(10) . . ?
C53 C55 H55A 110.0 . . ?
C50 C55 H55A 110.0 . . ?
C53 C55 H55B 110.0 . . ?
C50 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.009(10) . ?
Au1 Cl2 2.284(3) . ?
Au1 Cl3 2.295(3) . ?
Au1 Cl1 2.325(3) . ?
C1 N5 1.341(14) . ?
C1 N2 1.348(13) . ?
N2 C3 1.404(13) . ?
N2 C6 1.510(14) . ?
C3 C4 1.314(17) . ?
C3 H3A 0.9500 . ?
C4 N5 1.377(14) . ?
C4 H4A 0.9500 . ?
N5 C16 1.487(14) . ?
C6 C12 1.514(15) . ?
C6 C7 1.533(16) . ?
C6 C11 1.543(15) . ?
C7 C8 1.524(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C14 1.523(17) . ?
C8 C9 1.538(18) . ?
C8 H8A 1.0000 . ?
C9 C10 1.521(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(15) . ?
C10 C15 1.528(17) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.547(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(18) . ?
C13 C15 1.527(19) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.50(2) . ?
C16 C22 1.498(18) . ?
C16 C17 1.52(2) . ?
C17 C18 1.56(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.48(3) . ?
C18 C24 1.49(3) . ?
C18 H18A 1.0000 . ?
C19 C20 1.44(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.46(3) . ?
C20 C21 1.64(3) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.59(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.48(3) . ?
C23 C24 1.51(3) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Au31 C31 1.992(11) . ?
Au31 Cl31 2.281(3) . ?
C31 N35 1.344(15) . ?
C31 N32 1.365(15) . ?
N32 C33 1.393(15) . ?
N32 C36 1.511(15) . ?
C33 C34 1.322(19) . ?
C33 H33A 0.9500 . ?
C34 N35 1.379(15) . ?
C34 H34A 0.9500 . ?
N35 C46 1.490(15) . ?
C36 C41 1.493(16) . ?
C36 C42 1.528(16) . ?
C36 C37 1.538(16) . ?
C37 C38 1.530(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C44 1.515(18) . ?
C38 C39 1.548(18) . ?
C38 H38A 1.0000 . ?
C39 C40 1.50(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.520(18) . ?
C40 C45 1.558(19) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.504(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.523(18) . ?
C43 C44 1.537(18) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.528(15) . ?
C46 C51 1.547(16) . ?
C46 C52 1.551(16) . ?
C47 C48 1.542(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.507(16) . ?
C48 C54 1.541(16) . ?
C48 H48A 1.0000 . ?
C49 C50 1.502(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.519(18) . ?
C50 C55 1.534(19) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.517(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C55 1.527(17) . ?
C53 C54 1.531(17) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
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
Cl2 Au1 C1 N5 -91.2(9) . . . . ?
Cl3 Au1 C1 N5 90.3(9) . . . . ?
Cl2 Au1 C1 N2 92.0(10) . . . . ?
Cl3 Au1 C1 N2 -86.5(10) . . . . ?
N5 C1 N2 C3 1.0(12) . . . . ?
Au1 C1 N2 C3 178.2(8) . . . . ?
N5 C1 N2 C6 -178.8(11) . . . . ?
Au1 C1 N2 C6 -1.6(17) . . . . ?
C1 N2 C3 C4 -0.7(14) . . . . ?
C6 N2 C3 C4 179.1(11) . . . . ?
N2 C3 C4 N5 0.2(15) . . . . ?
N2 C1 N5 C4 -0.9(13) . . . . ?
Au1 C1 N5 C4 -178.2(9) . . . . ?
N2 C1 N5 C16 -179.1(12) . . . . ?
Au1 C1 N5 C16 3.6(18) . . . . ?
C3 C4 N5 C1 0.4(15) . . . . ?
C3 C4 N5 C16 178.9(12) . . . . ?
C1 N2 C6 C12 -1.7(17) . . . . ?
C3 N2 C6 C12 178.4(10) . . . . ?
C1 N2 C6 C7 119.9(13) . . . . ?
C3 N2 C6 C7 -59.9(13) . . . . ?
C1 N2 C6 C11 -122.7(12) . . . . ?
C3 N2 C6 C11 57.4(13) . . . . ?
N2 C6 C7 C8 177.4(9) . . . . ?
C12 C6 C7 C8 -58.5(12) . . . . ?
C11 C6 C7 C8 61.0(12) . . . . ?
C6 C7 C8 C14 57.6(13) . . . . ?
C6 C7 C8 C9 -61.1(12) . . . . ?
C14 C8 C9 C10 -58.8(12) . . . . ?
C7 C8 C9 C10 61.0(13) . . . . ?
C8 C9 C10 C11 -60.7(13) . . . . ?
C8 C9 C10 C15 58.9(13) . . . . ?
C9 C10 C11 C6 59.1(12) . . . . ?
C15 C10 C11 C6 -60.6(12) . . . . ?
N2 C6 C11 C10 -175.3(8) . . . . ?
C12 C6 C11 C10 60.9(11) . . . . ?
C7 C6 C11 C10 -59.1(12) . . . . ?
N2 C6 C12 C13 179.7(10) . . . . ?
C7 C6 C12 C13 59.5(12) . . . . ?
C11 C6 C12 C13 -60.1(12) . . . . ?
C6 C12 C13 C14 -59.8(13) . . . . ?
C6 C12 C13 C15 59.7(13) . . . . ?
C15 C13 C14 C8 -60.6(14) . . . . ?
C12 C13 C14 C8 58.8(14) . . . . ?
C7 C8 C14 C13 -58.4(15) . . . . ?
C9 C8 C14 C13 59.6(13) . . . . ?
C14 C13 C15 C10 60.1(13) . . . . ?
C12 C13 C15 C10 -59.4(13) . . . . ?
C9 C10 C15 C13 -59.4(12) . . . . ?
C11 C10 C15 C13 60.5(12) . . . . ?
C1 N5 C16 C21 116.0(15) . . . . ?
C4 N5 C16 C21 -62.0(17) . . . . ?
C1 N5 C16 C22 -9(2) . . . . ?
C4 N5 C16 C22 173.0(15) . . . . ?
C1 N5 C16 C17 -130.1(15) . . . . ?
C4 N5 C16 C17 51.9(17) . . . . ?
N5 C16 C17 C18 -179.6(15) . . . . ?
C21 C16 C17 C18 -64.9(19) . . . . ?
C22 C16 C17 C18 55(2) . . . . ?
C16 C17 C18 C19 63(2) . . . . ?
C16 C17 C18 C24 -51(3) . . . . ?
C24 C18 C19 C20 48(2) . . . . ?
C17 C18 C19 C20 -67(2) . . . . ?
C18 C19 C20 C25 -43(3) . . . . ?
C18 C19 C20 C21 63(2) . . . . ?
N5 C16 C21 C20 175.4(14) . . . . ?
C22 C16 C21 C20 -57(2) . . . . ?
C17 C16 C21 C20 60.3(19) . . . . ?
C19 C20 C21 C16 -56(2) . . . . ?
C25 C20 C21 C16 61(2) . . . . ?
N5 C16 C22 C23 173.7(16) . . . . ?
C21 C16 C22 C23 51(2) . . . . ?
C17 C16 C22 C23 -65(2) . . . . ?
C16 C22 C23 C25 -51(2) . . . . ?
C16 C22 C23 C24 65(2) . . . . ?
C19 C18 C24 C23 -51(3) . . . . ?
C17 C18 C24 C23 58(3) . . . . ?
C25 C23 C24 C18 50(3) . . . . ?
C22 C23 C24 C18 -62(3) . . . . ?
C19 C20 C25 C23 38(3) . . . . ?
C21 C20 C25 C23 -69(2) . . . . ?
C24 C23 C25 C20 -41(3) . . . . ?
C22 C23 C25 C20 67(2) . . . . ?
N35 C31 N32 C33 0.7(13) . . . . ?
Au31 C31 N32 C33 -177.5(9) . . . . ?
N35 C31 N32 C36 -179.4(10) . . . . ?
Au31 C31 N32 C36 2.3(16) . . . . ?
C31 N32 C33 C34 -0.3(15) . . . . ?
C36 N32 C33 C34 179.8(11) . . . . ?
N32 C33 C34 N35 -0.2(15) . . . . ?
N32 C31 N35 C34 -0.8(13) . . . . ?
Au31 C31 N35 C34 177.3(9) . . . . ?
N32 C31 N35 C46 175.6(10) . . . . ?
Au31 C31 N35 C46 -6.2(16) . . . . ?
C33 C34 N35 C31 0.6(15) . . . . ?
C33 C34 N35 C46 -175.8(11) . . . . ?
C31 N32 C36 C41 175.8(11) . . . . ?
C33 N32 C36 C41 -4.4(16) . . . . ?
C31 N32 C36 C42 -63.9(14) . . . . ?
C33 N32 C36 C42 116.0(13) . . . . ?
C31 N32 C36 C37 56.4(14) . . . . ?
C33 N32 C36 C37 -123.7(12) . . . . ?
C41 C36 C37 C38 60.5(12) . . . . ?
N32 C36 C37 C38 -178.2(10) . . . . ?
C42 C36 C37 C38 -58.3(13) . . . . ?
C36 C37 C38 C44 58.2(13) . . . . ?
C36 C37 C38 C39 -61.3(14) . . . . ?
C44 C38 C39 C40 -59.7(15) . . . . ?
C37 C38 C39 C40 59.6(14) . . . . ?
C38 C39 C40 C41 -58.7(14) . . . . ?
C38 C39 C40 C45 61.0(14) . . . . ?
N32 C36 C41 C40 -178.7(10) . . . . ?
C42 C36 C41 C40 60.9(14) . . . . ?
C37 C36 C41 C40 -58.5(14) . . . . ?
C39 C40 C41 C36 59.5(15) . . . . ?
C45 C40 C41 C36 -61.1(14) . . . . ?
C41 C36 C42 C43 -59.1(13) . . . . ?
N32 C36 C42 C43 179.3(9) . . . . ?
C37 C36 C42 C43 59.2(13) . . . . ?
C36 C42 C43 C45 60.7(14) . . . . ?
C36 C42 C43 C44 -60.6(13) . . . . ?
C37 C38 C44 C43 -59.0(13) . . . . ?
C39 C38 C44 C43 59.7(13) . . . . ?
C42 C43 C44 C38 61.1(13) . . . . ?
C45 C43 C44 C38 -61.6(13) . . . . ?
C42 C43 C45 C40 -60.4(15) . . . . ?
C44 C43 C45 C40 61.5(14) . . . . ?
C39 C40 C45 C43 -62.6(14) . . . . ?
C41 C40 C45 C43 58.8(14) . . . . ?
C31 N35 C46 C47 -60.0(13) . . . . ?
C34 N35 C46 C47 115.9(12) . . . . ?
C31 N35 C46 C51 -179.3(10) . . . . ?
C34 N35 C46 C51 -3.4(15) . . . . ?
C31 N35 C46 C52 60.5(14) . . . . ?
C34 N35 C46 C52 -123.6(12) . . . . ?
N35 C46 C47 C48 179.4(9) . . . . ?
C51 C46 C47 C48 -58.8(13) . . . . ?
C52 C46 C47 C48 58.0(12) . . . . ?
C46 C47 C48 C49 60.1(13) . . . . ?
C46 C47 C48 C54 -60.7(12) . . . . ?
C47 C48 C49 C50 -58.8(13) . . . . ?
C54 C48 C49 C50 61.0(13) . . . . ?
C48 C49 C50 C51 59.1(14) . . . . ?
C48 C49 C50 C55 -62.4(13) . . . . ?
C49 C50 C51 C46 -59.2(14) . . . . ?
C55 C50 C51 C46 61.0(13) . . . . ?
N35 C46 C51 C50 177.8(10) . . . . ?
C47 C46 C51 C50 58.2(13) . . . . ?
C52 C46 C51 C50 -60.0(13) . . . . ?
N35 C46 C52 C53 -177.6(9) . . . . ?
C47 C46 C52 C53 -57.6(12) . . . . ?
C51 C46 C52 C53 59.6(12) . . . . ?
C46 C52 C53 C55 -60.7(13) . . . . ?
C46 C52 C53 C54 60.3(12) . . . . ?
C52 C53 C54 C48 -62.5(12) . . . . ?
C55 C53 C54 C48 59.5(13) . . . . ?
C49 C48 C54 C53 -58.8(13) . . . . ?
C47 C48 C54 C53 61.9(12) . . . . ?
C52 C53 C55 C50 59.1(14) . . . . ?
C54 C53 C55 C50 -62.3(14) . . . . ?
C49 C50 C55 C53 63.0(14) . . . . ?
C51 C50 C55 C53 -59.1(14) . . . . ?
