#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063443.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_4063443
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_absolute_configuration unk
_chemical_formula_moiety         'C27 H34 Au Cl3 N2'
_chemical_formula_sum            'C27 H34 Au Cl3 N2'
_chemical_formula_weight         689.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.173(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.894(6)
_cell_length_b                   14.139(3)
_cell_length_c                   22.956(6)
_cell_measurement_reflns_used    8447
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.8392
_cell_measurement_theta_min      1.7883
_cell_volume                     6235(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1788
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    4.992
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         9.193
_refine_diff_density_min         -2.785
_refine_diff_density_rms         0.398
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3289
_reflns_number_gt                6924
_reflns_number_total             10385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900814e_si_002.cif
_cod_data_source_block           AuCl(IPrCl)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        6234(3)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4063443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.30740(5) 1.00329(5) 0.74526(4) 0.0346(3) Uani 1 1 d . . .
Cl1 Cl 0.3218(5) 1.0112(7) 0.8489(3) 0.062(2) Uani 1 1 d . . .
C1 C 0.2935(11) 1.0004(16) 0.6580(10) 0.022(4) Uani 1 1 d U . .
N2 N 0.2832(12) 0.9223(18) 0.6154(12) 0.044(6) Uani 1 1 d . . .
Cl3 Cl 0.2615(4) 0.8764(5) 0.4959(3) 0.0438(17) Uani 1 1 d . . .
C3 C 0.2693(11) 0.9540(16) 0.5550(11) 0.025(5) Uani 1 1 d . . .
Cl4 Cl 0.2587(4) 1.1230(5) 0.4948(3) 0.0463(18) Uani 1 1 d . . .
C4 C 0.2745(14) 1.048(2) 0.5544(10) 0.040(7) Uani 1 1 d . . .
N5 N 0.2841(10) 1.0784(14) 0.6155(8) 0.023(4) Uani 1 1 d U . .
C6 C 0.2952(13) 0.8274(17) 0.6357(13) 0.030(6) Uani 1 1 d . . .
C7 C 0.2378(16) 0.774(2) 0.6359(13) 0.042(7) Uani 1 1 d . . .
C8 C 0.2461(19) 0.6833(17) 0.6536(12) 0.040(7) Uani 1 1 d . . .
H8A H 0.2071 0.6472 0.6520 0.048 Uiso 1 1 calc R . .
C9 C 0.310(2) 0.643(2) 0.6736(13) 0.055(10) Uani 1 1 d . . .
H9A H 0.3149 0.5777 0.6850 0.066 Uiso 1 1 calc R . .
C10 C 0.3667(18) 0.693(2) 0.6777(11) 0.046(8) Uani 1 1 d . . .
H10A H 0.4111 0.6634 0.6945 0.055 Uiso 1 1 calc R . .
C11 C 0.3617(17) 0.7898(19) 0.6574(11) 0.038(7) Uani 1 1 d . . .
C12 C 0.1619(16) 0.823(2) 0.6129(17) 0.048(8) Uani 1 1 d . . .
H12A H 0.1629 0.8870 0.5943 0.058 Uiso 1 1 calc R . .
C13 C 0.143(3) 0.832(3) 0.665(2) 0.092(17) Uani 1 1 d . . .
H13A H 0.0958 0.8594 0.6504 0.138 Uiso 1 1 calc R . .
H13B H 0.1758 0.8730 0.6967 0.138 Uiso 1 1 calc R . .
H13C H 0.1425 0.7693 0.6829 0.138 Uiso 1 1 calc R . .
C14 C 0.119(2) 0.765(4) 0.5678(16) 0.080(14) Uani 1 1 d . . .
H14A H 0.0716 0.7910 0.5512 0.120 Uiso 1 1 calc R . .
H14B H 0.1188 0.7025 0.5862 0.120 Uiso 1 1 calc R . .
H14C H 0.1350 0.7591 0.5332 0.120 Uiso 1 1 calc R . .
C15 C 0.4307(16) 0.852(2) 0.6589(15) 0.050(8) Uani 1 1 d . . .
H15A H 0.4149 0.9158 0.6399 0.060 Uiso 1 1 calc R . .
C16 C 0.489(3) 0.864(3) 0.728(2) 0.13(3) Uani 1 1 d . . .
H16A H 0.5272 0.9018 0.7260 0.193 Uiso 1 1 calc R . .
H16B H 0.5061 0.8017 0.7458 0.193 Uiso 1 1 calc R . .
H16C H 0.4689 0.8963 0.7547 0.193 Uiso 1 1 calc R . .
C17 C 0.462(2) 0.803(3) 0.622(3) 0.088(15) Uani 1 1 d . . .
H17A H 0.5019 0.8393 0.6226 0.132 Uiso 1 1 calc R . .
H17B H 0.4277 0.7964 0.5787 0.132 Uiso 1 1 calc R . .
H17C H 0.4772 0.7405 0.6407 0.132 Uiso 1 1 calc R . .
C18 C 0.2938(12) 1.1736(16) 0.6381(9) 0.023(5) Uani 1 1 d . . .
C19 C 0.3611(16) 1.211(2) 0.6566(13) 0.041(7) Uani 1 1 d U . .
C20 C 0.3696(19) 1.311(3) 0.682(2) 0.064(11) Uani 1 1 d . . .
H20A H 0.4135 1.3418 0.6970 0.077 Uiso 1 1 calc R . .
C21 C 0.309(2) 1.356(2) 0.6822(19) 0.083(16) Uani 1 1 d . . .
H21A H 0.3148 1.4174 0.7008 0.099 Uiso 1 1 calc R . .
C22 C 0.249(2) 1.321(3) 0.6595(15) 0.060(10) Uani 1 1 d . . .
H22A H 0.2112 1.3605 0.6576 0.072 Uiso 1 1 calc R . .
C23 C 0.2324(17) 1.2200(18) 0.6350(13) 0.038(7) Uani 1 1 d . . .
C24 C 0.4201(19) 1.161(2) 0.6587(17) 0.054(9) Uani 1 1 d . . .
H24A H 0.4022 1.1006 0.6353 0.065 Uiso 1 1 calc R . .
C25 C 0.467(2) 1.132(3) 0.7252(13) 0.069(12) Uani 1 1 d . . .
H25A H 0.4398 1.0997 0.7453 0.104 Uiso 1 1 calc R . .
H25B H 0.4887 1.1889 0.7498 0.104 Uiso 1 1 calc R . .
H25C H 0.5036 1.0900 0.7236 0.104 Uiso 1 1 calc R . .
C26 C 0.465(2) 1.204(3) 0.6292(17) 0.069(12) Uani 1 1 d . . .
H26A H 0.4368 1.2188 0.5848 0.104 Uiso 1 1 calc R . .
H26B H 0.5016 1.1587 0.6314 0.104 Uiso 1 1 calc R . .
H26C H 0.4863 1.2617 0.6519 0.104 Uiso 1 1 calc R . .
C27 C 0.1655(19) 1.177(2) 0.6130(17) 0.066(12) Uani 1 1 d . . .
H27A H 0.1676 1.1135 0.5951 0.080 Uiso 1 1 calc R . .
C28 C 0.146(2) 1.166(3) 0.6720(18) 0.063(10) Uani 1 1 d . . .
H28A H 0.1829 1.1299 0.7048 0.094 Uiso 1 1 calc R . .
H28B H 0.1019 1.1332 0.6596 0.094 Uiso 1 1 calc R . .
H28C H 0.1427 1.2291 0.6886 0.094 Uiso 1 1 calc R . .
C29 C 0.1088(19) 1.235(3) 0.565(2) 0.079(13) Uani 1 1 d . . .
H29A H 0.1179 1.2398 0.5259 0.119 Uiso 1 1 calc R . .
H29B H 0.1077 1.2979 0.5815 0.119 Uiso 1 1 calc R . .
H29C H 0.0639 1.2033 0.5547 0.119 Uiso 1 1 calc R . .
Au31 Au 0.19017(5) 0.52642(8) 0.78977(4) 0.0377(3) Uani 1 1 d . . .
Cl31 Cl 0.1249(4) 0.5036(6) 0.6849(3) 0.0477(17) Uani 1 1 d . . .
C31 C 0.2469(15) 0.543(2) 0.8800(13) 0.046(7) Uani 1 1 d . . .
N32 N 0.2207(14) 0.5676(17) 0.9276(9) 0.044(7) Uani 1 1 d . . .
C33 C 0.2720(15) 0.572(2) 0.9856(12) 0.041(7) Uani 1 1 d . . .
Cl33 Cl 0.2661(4) 0.5896(6) 1.0543(3) 0.0493(18) Uani 1 1 d . . .
C34 C 0.3370(15) 0.555(2) 0.9789(10) 0.044(7) Uani 1 1 d . . .
Cl34 Cl 0.4206(4) 0.5549(6) 1.0279(3) 0.0489(17) Uani 1 1 d . . .
N35 N 0.3180(9) 0.5437(15) 0.9131(9) 0.030(4) Uani 1 1 d . . .
C36 C 0.1514(11) 0.5731(17) 0.9191(11) 0.028(5) Uani 1 1 d . . .
C37 C 0.1174(17) 0.666(3) 0.9009(17) 0.054(8) Uani 1 1 d . . .
C38 C 0.046(2) 0.675(2) 0.8941(19) 0.073(12) Uani 1 1 d . . .
H38A H 0.0238 0.7343 0.8861 0.087 Uiso 1 1 calc R . .
C39 C 0.0072(19) 0.583(4) 0.9002(18) 0.089(15) Uani 1 1 d . . .
H39A H -0.0402 0.5866 0.8949 0.106 Uiso 1 1 calc R . .
C40 C 0.0418(12) 0.4996(19) 0.9131(9) 0.029(5) Uani 1 1 d U . .
H40A H 0.0190 0.4430 0.9165 0.035 Uiso 1 1 calc R . .
C41 C 0.1161(11) 0.499(2) 0.9216(11) 0.035(6) Uani 1 1 d . . .
C42 C 0.1579(15) 0.749(2) 0.8905(14) 0.049(8) Uani 1 1 d . . .
H42A H 0.2067 0.7273 0.9006 0.059 Uiso 1 1 calc R . .
C43 C 0.1610(18) 0.829(3) 0.9340(15) 0.063(10) Uani 1 1 d . . .
H43A H 0.1804 0.8066 0.9779 0.094 Uiso 1 1 calc R . .
H43B H 0.1140 0.8537 0.9237 0.094 Uiso 1 1 calc R . .
H43C H 0.1906 0.8794 0.9289 0.094 Uiso 1 1 calc R . .
C44 C 0.1281(17) 0.785(2) 0.8223(13) 0.049(8) Uani 1 1 d . . .
H44A H 0.1550 0.8400 0.8188 0.073 Uiso 1 1 calc R . .
H44B H 0.0794 0.8034 0.8104 0.073 Uiso 1 1 calc R . .
H44C H 0.1309 0.7349 0.7939 0.073 Uiso 1 1 calc R . .
C45 C 0.1493(18) 0.4005(18) 0.9347(19) 0.060(10) Uani 1 1 d . . .
H45A H 0.2000 0.4103 0.9453 0.072 Uiso 1 1 calc R . .
C46 C 0.144(2) 0.351(2) 0.9999(14) 0.059(9) Uani 1 1 d . . .
H46A H 0.1624 0.2870 1.0054 0.089 Uiso 1 1 calc R . .
H46B H 0.0950 0.3497 0.9948 0.089 Uiso 1 1 calc R . .
H46C H 0.1708 0.3894 1.0373 0.089 Uiso 1 1 calc R . .
C47 C 0.1262(16) 0.337(3) 0.8837(15) 0.053(9) Uani 1 1 d . . .
H47A H 0.1282 0.3679 0.8462 0.079 Uiso 1 1 calc R . .
H47B H 0.0781 0.3185 0.8749 0.079 Uiso 1 1 calc R . .
H47C H 0.1561 0.2811 0.8943 0.079 Uiso 1 1 calc R . .
C48 C 0.3618(11) 0.5213(19) 0.8789(8) 0.026(5) Uani 1 1 d . . .
C49 C 0.3735(14) 0.431(2) 0.8672(12) 0.040(7) Uani 1 1 d . . .
C50 C 0.4231(17) 0.413(3) 0.8355(14) 0.061(11) Uani 1 1 d . . .
H50A H 0.4351 0.3517 0.8260 0.073 Uiso 1 1 calc R . .
C51 C 0.4498(13) 0.497(3) 0.8214(11) 0.050(9) Uani 1 1 d . . .
H51A H 0.4808 0.4906 0.8005 0.060 Uiso 1 1 calc R . .
C52 C 0.4371(15) 0.580(2) 0.8336(14) 0.042(7) Uani 1 1 d . . .
H52A H 0.4564 0.6321 0.8197 0.050 Uiso 1 1 calc R . .
C53 C 0.3966(15) 0.596(2) 0.8659(13) 0.047(7) Uani 1 1 d U . .
C54 C 0.3441(19) 0.342(3) 0.8874(15) 0.058(9) Uani 1 1 d . . .
H54A H 0.3161 0.3669 0.9107 0.070 Uiso 1 1 calc R . .
C55 C 0.404(3) 0.282(3) 0.938(2) 0.100(17) Uani 1 1 d . . .
H55A H 0.4352 0.3247 0.9705 0.149 Uiso 1 1 calc R . .
H55B H 0.4306 0.2496 0.9168 0.149 Uiso 1 1 calc R . .
H55C H 0.3840 0.2359 0.9573 0.149 Uiso 1 1 calc R . .
C56 C 0.291(2) 0.286(3) 0.829(2) 0.11(2) Uani 1 1 d . . .
H56A H 0.2558 0.3302 0.8016 0.161 Uiso 1 1 calc R . .
H56B H 0.2677 0.2377 0.8448 0.161 Uiso 1 1 calc R . .
H56C H 0.3154 0.2562 0.8059 0.161 Uiso 1 1 calc R . .
C57 C 0.3781(14) 0.702(2) 0.8767(10) 0.031(6) Uani 1 1 d . . .
H57A H 0.3608 0.6993 0.9116 0.038 Uiso 1 1 calc R . .
C58 C 0.4416(15) 0.767(3) 0.9001(19) 0.071(11) Uani 1 1 d . . .
H58A H 0.4266 0.8323 0.9021 0.106 Uiso 1 1 calc R . .
H58B H 0.4653 0.7638 0.8709 0.106 Uiso 1 1 calc R . .
H58C H 0.4736 0.7470 0.9425 0.106 Uiso 1 1 calc R . .
C59 C 0.3193(14) 0.744(2) 0.8198(19) 0.063(11) Uani 1 1 d . . .
H59A H 0.3148 0.8115 0.8272 0.094 Uiso 1 1 calc R . .
H59B H 0.2757 0.7115 0.8135 0.094 Uiso 1 1 calc R . .
H59C H 0.3296 0.7362 0.7820 0.094 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 Cl1 178.1(7) . . ?
N2 C1 N5 100.6(16) . . ?
N2 C1 Au1 130.8(16) . . ?
N5 C1 Au1 128.4(17) . . ?
C3 N2 C1 111(2) . . ?
C3 N2 C6 126(3) . . ?
C1 N2 C6 123(2) . . ?
C4 C3 N2 110(2) . . ?
C4 C3 Cl3 128(2) . . ?
N2 C3 Cl3 120.7(19) . . ?
C3 C4 N5 106(2) . . ?
C3 C4 Cl4 131(2) . . ?
N5 C4 Cl4 123(2) . . ?
C4 N5 C18 126(2) . . ?
C4 N5 C1 112(2) . . ?
C18 N5 C1 121.1(17) . . ?
C11 C6 C7 122(3) . . ?
C11 C6 N2 120(2) . . ?
C7 C6 N2 118(2) . . ?
C8 C7 C6 120(3) . . ?
C8 C7 C12 120(3) . . ?
C6 C7 C12 120(3) . . ?
C7 C8 C9 120(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 121(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 122(3) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C6 C11 C10 115(3) . . ?
C6 C11 C15 123(2) . . ?
C10 C11 C15 123(3) . . ?
C14 C12 C13 112(3) . . ?
C14 C12 C7 105(3) . . ?
C13 C12 C7 109(3) . . ?
C14 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
C7 C12 H12A 110.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 107(3) . . ?
C17 C15 C11 109(3) . . ?
C16 C15 C11 113(3) . . ?
C17 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C11 C15 H15A 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 N5 115(2) . . ?
C23 C18 C19 129(2) . . ?
N5 C18 C19 116(2) . . ?
C24 C19 C18 126(3) . . ?
C24 C19 C20 119(3) . . ?
C18 C19 C20 115(3) . . ?
C21 C20 C19 117(3) . . ?
C21 C20 H20A 121.4 . . ?
C19 C20 H20A 121.4 . . ?
C22 C21 C20 125(4) . . ?
C22 C21 H21A 117.7 . . ?
C20 C21 H21A 117.7 . . ?
C21 C22 C23 124(4) . . ?
C21 C22 H22A 117.9 . . ?
C23 C22 H22A 117.9 . . ?
C27 C23 C18 125(3) . . ?
C27 C23 C22 125(3) . . ?
C18 C23 C22 110(3) . . ?
C19 C24 C26 119(3) . . ?
C19 C24 C25 113(3) . . ?
C26 C24 C25 107(3) . . ?
C19 C24 H24A 105.8 . . ?
C26 C24 H24A 105.8 . . ?
C25 C24 H24A 105.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 114(3) . . ?
C23 C27 C28 107(3) . . ?
C29 C27 C28 107(4) . . ?
C23 C27 H27A 109.4 . . ?
C29 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 Au31 Cl31 178.6(9) . . ?
N35 C31 N32 103(2) . . ?
N35 C31 Au31 131(2) . . ?
N32 C31 Au31 125(2) . . ?
C33 N32 C36 121(2) . . ?
C33 N32 C31 112(3) . . ?
C36 N32 C31 126(2) . . ?
N32 C33 C34 108(2) . . ?
N32 C33 Cl33 128(2) . . ?
C34 C33 Cl33 124(2) . . ?
N35 C34 C33 105(2) . . ?
N35 C34 Cl34 120(2) . . ?
C33 C34 Cl34 135(2) . . ?
C31 N35 C34 112(2) . . ?
C31 N35 C48 118(2) . . ?
C34 N35 C48 129.1(19) . . ?
C41 C36 N32 122(2) . . ?
C41 C36 C37 121(2) . . ?
N32 C36 C37 117(2) . . ?
C38 C37 C36 118(3) . . ?
C38 C37 C42 122(3) . . ?
C36 C37 C42 120(3) . . ?
C37 C38 C39 118(3) . . ?
C37 C38 H38A 120.9 . . ?
C39 C38 H38A 120.9 . . ?
C40 C39 C38 119(3) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
C39 C40 C41 118(3) . . ?
C39 C40 H40A 120.8 . . ?
C41 C40 H40A 120.8 . . ?
C36 C41 C40 125(3) . . ?
C36 C41 C45 122(2) . . ?
C40 C41 C45 114(2) . . ?
C43 C42 C44 109(3) . . ?
C43 C42 C37 111(3) . . ?
C44 C42 C37 113(3) . . ?
C43 C42 H42A 107.8 . . ?
C44 C42 H42A 107.8 . . ?
C37 C42 H42A 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C41 116(3) . . ?
C47 C45 C46 111(2) . . ?
C41 C45 C46 111(3) . . ?
C47 C45 H45A 106.0 . . ?
C41 C45 H45A 106.0 . . ?
C46 C45 H45A 106.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 122(2) . . ?
C49 C48 N35 121(2) . . ?
C53 C48 N35 116(2) . . ?
C48 C49 C50 118(3) . . ?
C48 C49 C54 126(3) . . ?
C50 C49 C54 116(3) . . ?
C51 C50 C49 113(3) . . ?
C51 C50 H50A 123.7 . . ?
C49 C50 H50A 123.7 . . ?
C52 C51 C50 127(3) . . ?
C52 C51 H51A 116.5 . . ?
C50 C51 H51A 116.5 . . ?
C51 C52 C53 121(3) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C52 C53 C48 119(3) . . ?
C52 C53 C57 120(3) . . ?
C48 C53 C57 120(3) . . ?
C49 C54 C55 111(3) . . ?
C49 C54 C56 113(3) . . ?
C55 C54 C56 117(4) . . ?
C49 C54 H54A 105.1 . . ?
C55 C54 H54A 105.1 . . ?
C56 C54 H54A 105.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 111(3) . . ?
C59 C57 C53 113(2) . . ?
C58 C57 C53 113(3) . . ?
C59 C57 H57A 106.2 . . ?
C58 C57 H57A 106.2 . . ?
C53 C57 H57A 106.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
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 1.91(2) . ?
Au1 Cl1 2.280(6) . ?
C1 N2 1.43(4) . ?
C1 N5 1.43(3) . ?
N2 C3 1.37(3) . ?
N2 C6 1.41(3) . ?
Cl3 C3 1.70(2) . ?
C3 C4 1.34(4) . ?
Cl4 C4 1.65(3) . ?
C4 N5 1.40(3) . ?
N5 C18 1.43(3) . ?
C6 C11 1.38(4) . ?
C6 C7 1.42(4) . ?
C7 C8 1.34(4) . ?
C7 C12 1.62(4) . ?
C8 C9 1.35(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.35(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.44(4) . ?
C10 H10A 0.9500 . ?
C11 C15 1.68(5) . ?
C12 C14 1.35(5) . ?
C12 C13 1.40(6) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.42(5) . ?
C15 C16 1.58(5) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.42(4) . ?
C18 C19 1.40(4) . ?
C19 C24 1.40(5) . ?
C19 C20 1.51(5) . ?
C20 C21 1.42(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.26(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.53(4) . ?
C22 H22A 0.9500 . ?
C23 C27 1.42(5) . ?
C24 C26 1.48(5) . ?
C24 C25 1.51(5) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.50(4) . ?
C27 C28 1.56(5) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Au31 C31 1.95(3) . ?
Au31 Cl31 2.276(6) . ?
C31 N35 1.38(3) . ?
C31 N32 1.45(4) . ?
N32 C33 1.34(4) . ?
N32 C36 1.38(3) . ?
C33 C34 1.44(4) . ?
C33 Cl33 1.65(2) . ?
C34 N35 1.41(3) . ?
C34 Cl34 1.66(3) . ?
N35 C48 1.45(3) . ?
C36 C41 1.30(3) . ?
C36 C37 1.47(4) . ?
C37 C38 1.44(5) . ?
C37 C42 1.52(5) . ?
C38 C39 1.56(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.36(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.49(3) . ?
C40 H40A 0.9500 . ?
C41 C45 1.53(4) . ?
C42 C43 1.49(4) . ?
C42 C44 1.53(4) . ?
C42 H42A 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.40(5) . ?
C45 C46 1.69(5) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.35(4) . ?
C48 C53 1.39(4) . ?
C49 C50 1.50(4) . ?
C49 C54 1.54(5) . ?
C50 C51 1.40(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.26(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.35(4) . ?
C52 H52A 0.9500 . ?
C53 C57 1.58(4) . ?
C54 C55 1.57(6) . ?
C54 C56 1.57(5) . ?
C54 H54A 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.52(4) . ?
C57 C58 1.53(4) . ?
C57 H57A 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
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
N5 C1 N2 C3 0(2) . . . . ?
Au1 C1 N2 C3 174.8(17) . . . . ?
N5 C1 N2 C6 172(2) . . . . ?
Au1 C1 N2 C6 -13(4) . . . . ?
C1 N2 C3 C4 5(3) . . . . ?
C6 N2 C3 C4 -167(3) . . . . ?
C1 N2 C3 Cl3 174.9(17) . . . . ?
C6 N2 C3 Cl3 3(4) . . . . ?
N2 C3 C4 N5 -7(3) . . . . ?
Cl3 C3 C4 N5 -176.4(17) . . . . ?
N2 C3 C4 Cl4 -176(2) . . . . ?
Cl3 C3 C4 Cl4 15(4) . . . . ?
C3 C4 N5 C18 179(2) . . . . ?
Cl4 C4 N5 C18 -12(4) . . . . ?
C3 C4 N5 C1 7(3) . . . . ?
Cl4 C4 N5 C1 177.0(19) . . . . ?
N2 C1 N5 C4 -4(2) . . . . ?
Au1 C1 N5 C4 -179.4(18) . . . . ?
N2 C1 N5 C18 -176(2) . . . . ?
Au1 C1 N5 C18 9(3) . . . . ?
C3 N2 C6 C11 88(3) . . . . ?
C1 N2 C6 C11 -83(3) . . . . ?
C3 N2 C6 C7 -95(3) . . . . ?
C1 N2 C6 C7 94(3) . . . . ?
C11 C6 C7 C8 -4(4) . . . . ?
N2 C6 C7 C8 179(3) . . . . ?
C11 C6 C7 C12 177(2) . . . . ?
N2 C6 C7 C12 0(4) . . . . ?
C6 C7 C8 C9 3(4) . . . . ?
C12 C7 C8 C9 -179(3) . . . . ?
C7 C8 C9 C10 2(4) . . . . ?
C8 C9 C10 C11 -4(4) . . . . ?
C7 C6 C11 C10 2(4) . . . . ?
N2 C6 C11 C10 179(2) . . . . ?
C7 C6 C11 C15 -179(2) . . . . ?
N2 C6 C11 C15 -2(4) . . . . ?
C9 C10 C11 C6 2(4) . . . . ?
C9 C10 C11 C15 -177(2) . . . . ?
C8 C7 C12 C14 -52(4) . . . . ?
C6 C7 C12 C14 127(3) . . . . ?
C8 C7 C12 C13 69(4) . . . . ?
C6 C7 C12 C13 -113(3) . . . . ?
C6 C11 C15 C17 -122(3) . . . . ?
C10 C11 C15 C17 57(4) . . . . ?
C6 C11 C15 C16 119(3) . . . . ?
C10 C11 C15 C16 -62(4) . . . . ?
C4 N5 C18 C23 96(3) . . . . ?
C1 N5 C18 C23 -94(2) . . . . ?
C4 N5 C18 C19 -81(3) . . . . ?
C1 N5 C18 C19 90(3) . . . . ?
C23 C18 C19 C24 180(3) . . . . ?
N5 C18 C19 C24 -4(4) . . . . ?
C23 C18 C19 C20 6(4) . . . . ?
N5 C18 C19 C20 -178(2) . . . . ?
C24 C19 C20 C21 -176(3) . . . . ?
C18 C19 C20 C21 -2(5) . . . . ?
C19 C20 C21 C22 -4(6) . . . . ?
C20 C21 C22 C23 7(6) . . . . ?
N5 C18 C23 C27 1(4) . . . . ?
C19 C18 C23 C27 177(3) . . . . ?
N5 C18 C23 C22 -179(2) . . . . ?
C19 C18 C23 C22 -4(4) . . . . ?
C21 C22 C23 C27 176(4) . . . . ?
C21 C22 C23 C18 -3(5) . . . . ?
C18 C19 C24 C26 131(3) . . . . ?
C20 C19 C24 C26 -55(5) . . . . ?
C18 C19 C24 C25 -102(3) . . . . ?
C20 C19 C24 C25 71(4) . . . . ?
C18 C23 C27 C29 -130(4) . . . . ?
C22 C23 C27 C29 51(5) . . . . ?
C18 C23 C27 C28 111(3) . . . . ?
C22 C23 C27 C28 -68(3) . . . . ?
N35 C31 N32 C33 -7(3) . . . . ?
Au31 C31 N32 C33 179(2) . . . . ?
N35 C31 N32 C36 -177(2) . . . . ?
Au31 C31 N32 C36 8(4) . . . . ?
C36 N32 C33 C34 175(2) . . . . ?
C31 N32 C33 C34 3(3) . . . . ?
C36 N32 C33 Cl33 -4(4) . . . . ?
C31 N32 C33 Cl33 -175(2) . . . . ?
N32 C33 C34 N35 1(3) . . . . ?
Cl33 C33 C34 N35 -180(2) . . . . ?
N32 C33 C34 Cl34 176(3) . . . . ?
Cl33 C33 C34 Cl34 -5(5) . . . . ?
N32 C31 N35 C34 8(3) . . . . ?
Au31 C31 N35 C34 -178(2) . . . . ?
N32 C31 N35 C48 180(2) . . . . ?
Au31 C31 N35 C48 -6(4) . . . . ?
C33 C34 N35 C31 -6(3) . . . . ?
Cl34 C34 N35 C31 178(2) . . . . ?
C33 C34 N35 C48 -177(3) . . . . ?
Cl34 C34 N35 C48 7(4) . . . . ?
C33 N32 C36 C41 -87(3) . . . . ?
C31 N32 C36 C41 83(3) . . . . ?
C33 N32 C36 C37 99(3) . . . . ?
C31 N32 C36 C37 -91(3) . . . . ?
C41 C36 C37 C38 8(5) . . . . ?
N32 C36 C37 C38 -178(3) . . . . ?
C41 C36 C37 C42 -173(3) . . . . ?
N32 C36 C37 C42 2(4) . . . . ?
C36 C37 C38 C39 -6(5) . . . . ?
C42 C37 C38 C39 175(3) . . . . ?
C37 C38 C39 C40 2(5) . . . . ?
C38 C39 C40 C41 1(4) . . . . ?
N32 C36 C41 C40 180(2) . . . . ?
C37 C36 C41 C40 -6(4) . . . . ?
N32 C36 C41 C45 0(4) . . . . ?
C37 C36 C41 C45 174(3) . . . . ?
C39 C40 C41 C36 2(4) . . . . ?
C39 C40 C41 C45 -179(3) . . . . ?
C38 C37 C42 C43 58(4) . . . . ?
C36 C37 C42 C43 -121(3) . . . . ?
C38 C37 C42 C44 -65(4) . . . . ?
C36 C37 C42 C44 116(3) . . . . ?
C36 C41 C45 C47 -110(3) . . . . ?
C40 C41 C45 C47 70(4) . . . . ?
C36 C41 C45 C46 122(3) . . . . ?
C40 C41 C45 C46 -58(3) . . . . ?
C31 N35 C48 C49 -81(3) . . . . ?
C34 N35 C48 C49 90(3) . . . . ?
C31 N35 C48 C53 106(3) . . . . ?
C34 N35 C48 C53 -83(3) . . . . ?
C53 C48 C49 C50 -4(4) . . . . ?
N35 C48 C49 C50 -176(2) . . . . ?
C53 C48 C49 C54 172(3) . . . . ?
N35 C48 C49 C54 0(4) . . . . ?
C48 C49 C50 C51 -1(4) . . . . ?
C54 C49 C50 C51 -177(2) . . . . ?
C49 C50 C51 C52 1(4) . . . . ?
C50 C51 C52 C53 3(5) . . . . ?
C51 C52 C53 C48 -8(4) . . . . ?
C51 C52 C53 C57 -176(3) . . . . ?
C49 C48 C53 C52 8(4) . . . . ?
N35 C48 C53 C52 -179(2) . . . . ?
C49 C48 C53 C57 176(2) . . . . ?
N35 C48 C53 C57 -11(3) . . . . ?
C48 C49 C54 C55 -114(4) . . . . ?
C50 C49 C54 C55 62(4) . . . . ?
C48 C49 C54 C56 113(4) . . . . ?
C50 C49 C54 C56 -71(4) . . . . ?
C52 C53 C57 C59 80(3) . . . . ?
C48 C53 C57 C59 -88(3) . . . . ?
C52 C53 C57 C58 -47(4) . . . . ?
C48 C53 C57 C58 144(3) . . . . ?
