#------------------------------------------------------------------------------
#$Date: 2025-06-26 05:36:33 +0300 (Thu, 26 Jun 2025) $
#$Revision: 300221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/35/2023537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023537
loop_
_publ_author_name
'Döring, Cindy'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structures of three 4-methylpiperidinium salts (one as three
 polymorphs) with tetrahalogenidoaurate(III), halide and (in one case)
 dichloroiodate(I) counter-anions
;
_journal_coeditor_code           YZ2066
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004918
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '(C6 H14 N)2 [Au Cl4] Cl'
_chemical_formula_moiety         '2(C6 H14 N +), Au Cl4 -, Cl -'
_chemical_formula_sum            'C12 H28 Au Cl5 N2'
_chemical_formula_weight         574.58
_chemical_name_systematic
;
Bis(4-methylpiperidinium) tetrachloridoaurate(III) chloride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90.797(3)
_cell_angle_beta                 98.137(3)
_cell_angle_gamma                106.407(4)
_cell_formula_units_Z            10
_cell_length_a                   14.4553(6)
_cell_length_b                   15.1302(5)
_cell_length_c                   24.3885(6)
_cell_measurement_reflns_used    31287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2530
_cell_measurement_theta_min      2.3640
_cell_volume                     5057.2(3)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2013)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2013)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2013)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            316587
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.670
_refine_diff_density_min         -1.822
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         29180
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+13.6626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                22450
_reflns_number_total             29180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2066.cif
_cod_data_source_block           2c
_cod_database_code               2023537
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.300
_shelx_estimated_absorpt_t_max   0.570
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.11750(2) 0.63845(2) 0.26925(2) 0.01458(4) Uani d 1 . .
Cl Cl1 0.10877(10) 0.48662(9) 0.27627(6) 0.0228(3) Uani d 1 . .
Cl Cl2 0.23608(10) 0.65461(9) 0.21364(6) 0.0240(3) Uani d 1 . .
Cl Cl3 0.12269(11) 0.78873(9) 0.26076(6) 0.0272(3) Uani d 1 . .
Cl Cl4 0.00259(10) 0.62298(9) 0.32607(6) 0.0224(3) Uani d 1 . .
Au Au2 -0.05782(2) 0.88299(2) 0.71855(2) 0.01638(5) Uani d 1 . .
Cl Cl5 -0.05144(11) 0.73445(9) 0.72336(6) 0.0248(3) Uani d 1 . .
Cl Cl6 -0.15343(10) 0.86170(10) 0.78731(6) 0.0248(3) Uani d 1 . .
Cl Cl7 -0.06299(11) 1.03123(9) 0.71577(6) 0.0286(3) Uani d 1 . .
Cl Cl8 0.03434(11) 0.90231(9) 0.64835(6) 0.0250(3) Uani d 1 . .
Au Au3 0.50187(2) 0.75319(2) 0.49964(2) 0.01549(4) Uani d 1 . .
Cl Cl9 0.51949(11) 0.90589(9) 0.49301(6) 0.0297(3) Uani d 1 . .
Cl Cl10 0.60967(10) 0.76302(9) 0.43888(6) 0.0265(3) Uani d 1 . .
Cl Cl11 0.49027(11) 0.60171(9) 0.50970(7) 0.0299(3) Uani d 1 . .
Cl Cl12 0.39100(12) 0.74279(10) 0.55928(6) 0.0315(3) Uani d 1 . .
Au Au4 0.71049(2) 1.03097(2) 0.12450(2) 0.01662(5) Uani d 1 . .
Cl Cl13 0.79786(10) 1.07813(10) 0.05394(6) 0.0261(3) Uani d 1 . .
Cl Cl14 0.85352(10) 1.03877(11) 0.18181(6) 0.0272(3) Uani d 1 . .
Cl Cl15 0.62278(10) 0.98439(10) 0.19570(6) 0.0243(3) Uani d 1 . .
Cl Cl16 0.56937(10) 1.02724(10) 0.06646(6) 0.0244(3) Uani d 1 . .
Au Au5 0.72767(2) 0.55071(2) 0.11465(2) 0.01646(5) Uani d 1 . .
Cl Cl17 0.58038(10) 0.53456(10) 0.06141(6) 0.0254(3) Uani d 1 . .
Cl Cl18 0.64953(12) 0.49818(12) 0.18783(6) 0.0354(4) Uani d 1 . .
Cl Cl19 0.87584(10) 0.56492(10) 0.16812(6) 0.0273(3) Uani d 1 . .
Cl Cl20 0.80491(10) 0.60417(10) 0.04130(5) 0.0269(3) Uani d 1 . .
Cl Cl21 0.89073(10) 0.81577(9) -0.03711(5) 0.0211(3) Uani d 1 . .
Cl Cl22 0.69597(9) 0.80536(9) 0.10738(5) 0.0196(3) Uani d 1 . .
Cl Cl23 0.51959(10) 0.72230(10) 0.25681(6) 0.0255(3) Uani d 1 . .
Cl Cl24 0.29808(10) 0.70124(9) 0.38233(6) 0.0239(3) Uani d 1 . .
Cl Cl25 0.08329(10) 0.67624(10) 0.52152(6) 0.0271(3) Uani d 1 . .
N N11 0.9469(4) 0.7232(3) -0.13518(19) 0.0228(10) Uani d 1 . .
H H01 0.934(4) 0.746(4) -0.1040(14) 0.028(17) Uiso d 1 . .
H H02 0.952(6) 0.768(4) -0.159(2) 0.07(3) Uiso d 1 . .
C C12 0.8550(4) 0.6481(4) -0.1547(2) 0.0232(12) Uani d 1 . .
H H12A 0.857057 0.624359 -0.192447 0.028 Uiso calc 1 . .
H H12B 0.798496 0.673348 -0.156771 0.028 Uiso calc 1 . .
C C13 0.8424(4) 0.5700(4) -0.1158(2) 0.0222(12) Uani d 1 . .
H H13A 0.783834 0.519213 -0.131105 0.027 Uiso calc 1 . .
H H13B 0.831874 0.592040 -0.079459 0.027 Uiso calc 1 . .
C C14 0.9317(4) 0.5333(4) -0.1077(2) 0.0230(12) Uani d 1 . .
H H14 0.939656 0.509503 -0.144658 0.028 Uiso calc 1 . .
C C15 1.0217(4) 0.6126(4) -0.0870(2) 0.0248(12) Uani d 1 . .
H H15A 1.015558 0.636916 -0.050240 0.030 Uiso calc 1 . .
H H15B 1.079916 0.589666 -0.082514 0.030 Uiso calc 1 . .
C C16 1.0358(4) 0.6898(4) -0.1265(2) 0.0256(12) Uani d 1 . .
H H16A 1.093473 0.741328 -0.111125 0.031 Uiso calc 1 . .
H H16B 1.047446 0.667322 -0.162531 0.031 Uiso calc 1 . .
C C17 0.9187(5) 0.4541(4) -0.0691(3) 0.0334(14) Uani d 1 . .
H H17A 0.978182 0.434396 -0.063436 0.050 Uiso calc 1 . .
H H17B 0.863539 0.402287 -0.085754 0.050 Uiso calc 1 . .
H H17C 0.905851 0.474504 -0.033397 0.050 Uiso calc 1 . .
N N21 0.9236(3) 0.8811(3) 0.09055(19) 0.0230(10) Uani d 1 . .
H H03 0.908(3) 0.854(3) 0.0560(12) 0.006(13) Uiso d 1 . .
H H04 0.867(2) 0.890(3) 0.0969(18) 0.007(13) Uiso d 1 . .
C C22 0.9501(4) 0.8124(4) 0.1287(2) 0.0246(12) Uani d 1 . .
H H22A 0.894977 0.755292 0.125761 0.030 Uiso calc 1 . .
H H22B 0.964069 0.838061 0.167567 0.030 Uiso calc 1 . .
C C23 1.0396(4) 0.7905(4) 0.1130(2) 0.0235(12) Uani d 1 . .
H H23A 1.024066 0.761602 0.074836 0.028 Uiso calc 1 . .
H H23B 1.058082 0.745866 0.138467 0.028 Uiso calc 1 . .
C C24 1.1252(4) 0.8777(4) 0.1159(2) 0.0206(11) Uani d 1 . .
H H24 1.142003 0.904353 0.155015 0.025 Uiso calc 1 . .
C C25 1.0951(4) 0.9477(4) 0.0791(2) 0.0222(12) Uani d 1 . .
H H25A 1.149303 1.005636 0.083024 0.027 Uiso calc 1 . .
H H25B 1.082981 0.923940 0.039937 0.027 Uiso calc 1 . .
C C26 1.0046(4) 0.9683(4) 0.0931(3) 0.0240(12) Uani d 1 . .
H H26A 1.018350 0.998520 0.130825 0.029 Uiso calc 1 . .
H H26B 0.985254 1.011029 0.066515 0.029 Uiso calc 1 . .
C C27 1.2136(4) 0.8539(5) 0.1000(3) 0.0341(15) Uani d 1 . .
H H27A 1.228839 0.806838 0.123944 0.051 Uiso calc 1 . .
H H27B 1.269563 0.909372 0.104524 0.051 Uiso calc 1 . .
H H27C 1.199331 0.830018 0.061202 0.051 Uiso calc 1 . .
N N31 0.6735(4) 0.7700(4) -0.0214(2) 0.0324(13) Uani d 1 . .
H H05 0.735(2) 0.773(5) -0.027(2) 0.05(2) Uiso d 1 . .
H H06 0.675(5) 0.766(5) 0.0155(11) 0.05(2) Uiso d 1 . .
C C32 0.6029(4) 0.6873(4) -0.0502(2) 0.0294(13) Uani d 1 . .
H H32A 0.539750 0.676899 -0.036330 0.035 Uiso calc 1 . .
H H32B 0.626737 0.632834 -0.042232 0.035 Uiso calc 1 . .
C C33 0.5883(4) 0.6978(4) -0.1122(2) 0.0268(13) Uani d 1 . .
H H33A 0.649483 0.699797 -0.126620 0.032 Uiso calc 1 . .
H H33B 0.536783 0.643353 -0.130393 0.032 Uiso calc 1 . .
C C34 0.5597(4) 0.7843(4) -0.1271(2) 0.0231(12) Uani d 1 . .
H H34 0.496265 0.779575 -0.113799 0.028 Uiso calc 1 . .
C C35 0.6360(5) 0.8682(4) -0.0966(3) 0.0310(14) Uani d 1 . .
H H35A 0.698713 0.876202 -0.110638 0.037 Uiso calc 1 . .
H H35B 0.614852 0.924127 -0.104345 0.037 Uiso calc 1 . .
C C36 0.6508(5) 0.8576(4) -0.0345(3) 0.0362(16) Uani d 1 . .
H H36A 0.704896 0.910136 -0.016360 0.043 Uiso calc 1 . .
H H36B 0.590855 0.858692 -0.019524 0.043 Uiso calc 1 . .
C C37 0.5452(5) 0.7948(5) -0.1895(2) 0.0426(18) Uani d 1 . .
H H37A 0.525220 0.850682 -0.197315 0.064 Uiso calc 1 . .
H H37B 0.494502 0.740894 -0.207775 0.064 Uiso calc 1 . .
H H37C 0.606518 0.799680 -0.203670 0.064 Uiso calc 1 . .
N N41 0.7399(3) 0.8221(3) 0.24105(19) 0.0221(10) Uani d 1 . .
H H07 0.677(2) 0.801(4) 0.245(2) 0.027(17) Uiso d 1 . .
H H08 0.744(5) 0.857(5) 0.212(2) 0.07(3) Uiso d 1 . .
C C42 0.7940(5) 0.8916(4) 0.2875(2) 0.0321(14) Uani d 1 . .
H H42A 0.761717 0.940989 0.289160 0.038 Uiso calc 1 . .
H H42B 0.861588 0.920047 0.280577 0.038 Uiso calc 1 . .
C C43 0.7959(5) 0.8454(4) 0.3423(2) 0.0309(14) Uani d 1 . .
H H43A 0.728516 0.822475 0.350861 0.037 Uiso calc 1 . .
H H43B 0.834578 0.891310 0.372262 0.037 Uiso calc 1 . .
C C44 0.8400(4) 0.7647(4) 0.3409(2) 0.0246(12) Uani d 1 . .
H H44 0.909122 0.789604 0.334269 0.029 Uiso calc 1 . .
C C45 0.7840(4) 0.6965(4) 0.2925(2) 0.0252(12) Uani d 1 . .
H H45A 0.814948 0.646250 0.290106 0.030 Uiso calc 1 . .
H H45B 0.716172 0.668796 0.299168 0.030 Uiso calc 1 . .
C C46 0.7830(5) 0.7437(4) 0.2383(2) 0.0298(14) Uani d 1 . .
H H46A 0.850430 0.766937 0.229967 0.036 Uiso calc 1 . .
H H46B 0.744311 0.698532 0.207901 0.036 Uiso calc 1 . .
C C47 0.8403(5) 0.7178(5) 0.3955(2) 0.0348(15) Uani d 1 . .
H H47A 0.773541 0.696410 0.403934 0.052 Uiso calc 1 . .
H H47B 0.881376 0.761666 0.425194 0.052 Uiso calc 1 . .
H H47C 0.866227 0.664882 0.392609 0.052 Uiso calc 1 . .
N N51 0.4789(4) 0.7064(4) 0.1272(2) 0.0301(12) Uani d 1 . .
H H09 0.537(3) 0.717(5) 0.113(2) 0.05(2) Uiso d 1 . .
H H010 0.501(5) 0.718(6) 0.1650(11) 0.08(3) Uiso d 1 . .
C C52 0.4032(4) 0.6177(4) 0.1104(2) 0.0292(13) Uani d 1 . .
H H52A 0.347409 0.612742 0.130737 0.035 Uiso calc 1 . .
H H52B 0.430313 0.565823 0.120134 0.035 Uiso calc 1 . .
C C53 0.3683(4) 0.6119(4) 0.0485(2) 0.0275(13) Uani d 1 . .
H H53A 0.314619 0.554221 0.038550 0.033 Uiso calc 1 . .
H H53B 0.422432 0.609072 0.028503 0.033 Uiso calc 1 . .
C C54 0.3322(4) 0.6943(4) 0.0298(2) 0.0221(12) Uani d 1 . .
H H54 0.273391 0.692619 0.047397 0.027 Uiso calc 1 . .
C C55 0.4104(4) 0.7832(4) 0.0496(2) 0.0266(13) Uani d 1 . .
H H55A 0.384364 0.835931 0.040511 0.032 Uiso calc 1 . .
H H55B 0.466547 0.788642 0.029536 0.032 Uiso calc 1 . .
C C56 0.4455(5) 0.7883(4) 0.1114(3) 0.0321(14) Uani d 1 . .
H H56A 0.499961 0.845276 0.121794 0.038 Uiso calc 1 . .
H H56B 0.391809 0.790964 0.131910 0.038 Uiso calc 1 . .
C C57 0.3028(4) 0.6883(4) -0.0330(2) 0.0308(14) Uani d 1 . .
H H57A 0.279925 0.741453 -0.044032 0.046 Uiso calc 1 . .
H H57B 0.250307 0.631217 -0.044214 0.046 Uiso calc 1 . .
H H57C 0.359193 0.688297 -0.051031 0.046 Uiso calc 1 . .
N N61 0.4047(5) 0.8541(4) 0.2973(2) 0.0456(16) Uani d 1 . .
H H61B 0.425898 0.808024 0.284001 0.055 Uiso calc 1 . .
H H61A 0.353360 0.827802 0.315117 0.055 Uiso calc 1 . .
C C62 0.4844(7) 0.9149(6) 0.3377(3) 0.054(2) Uani d 1 . .
H H62A 0.542808 0.939348 0.319590 0.065 Uiso calc 1 . .
H H62B 0.501915 0.878724 0.369004 0.065 Uiso calc 1 . .
C C63 0.4525(7) 0.9952(6) 0.3598(3) 0.059(2) Uani d 1 . .
H H63A 0.400573 0.970957 0.382730 0.071 Uiso calc 1 . .
H H63B 0.508623 1.038075 0.383840 0.071 Uiso calc 1 . .
C C64 0.4152(5) 1.0471(4) 0.3136(2) 0.0289(13) Uani d 1 . .
H H64 0.470928 1.077495 0.293794 0.035 Uiso calc 1 . .
C C65 0.3374(5) 0.9814(5) 0.2723(3) 0.0439(18) Uani d 1 . .
H H65A 0.317848 1.016149 0.240832 0.053 Uiso calc 1 . .
H H65B 0.279240 0.954860 0.290354 0.053 Uiso calc 1 . .
C C66 0.3712(5) 0.9034(5) 0.2503(3) 0.0376(16) Uani d 1 . .
H H66A 0.316866 0.860190 0.225240 0.045 Uiso calc 1 . .
H H66B 0.425226 0.928587 0.228830 0.045 Uiso calc 1 . .
C C67 0.3758(6) 1.1222(5) 0.3352(3) 0.0446(18) Uani d 1 . .
H H67A 0.346560 1.150081 0.303811 0.067 Uiso calc 1 . .
H H67B 0.429249 1.169706 0.357211 0.067 Uiso calc 1 . .
H H67C 0.326158 1.095027 0.358468 0.067 Uiso calc 1 . .
N N71 0.3752(4) 0.5584(4) 0.3128(2) 0.0291(11) Uani d 1 . .
H H71A 0.409481 0.602672 0.292562 0.035 Uiso calc 1 . .
H H71B 0.321284 0.574327 0.318997 0.035 Uiso calc 1 . .
C C72 0.3435(5) 0.4690(4) 0.2794(3) 0.0340(15) Uani d 1 . .
H H72A 0.309776 0.477073 0.242407 0.041 Uiso calc 1 . .
H H72B 0.296948 0.422653 0.298041 0.041 Uiso calc 1 . .
C C73 0.4306(5) 0.4351(5) 0.2729(3) 0.0364(15) Uani d 1 . .
H H73A 0.472132 0.477287 0.249602 0.044 Uiso calc 1 . .
H H73B 0.407367 0.373198 0.253357 0.044 Uiso calc 1 . .
C C74 0.4913(5) 0.4294(5) 0.3280(2) 0.0321(14) Uani d 1 . .
H H74 0.449533 0.383693 0.350091 0.039 Uiso calc 1 . .
C C75 0.5224(4) 0.5242(4) 0.3602(2) 0.0261(13) Uani d 1 . .
H H75A 0.558010 0.519334 0.397285 0.031 Uiso calc 1 . .
H H75B 0.567328 0.569615 0.340133 0.031 Uiso calc 1 . .
C C76 0.4361(5) 0.5576(5) 0.3668(3) 0.0351(15) Uani d 1 . .
H H76A 0.396098 0.517080 0.391422 0.042 Uiso calc 1 . .
H H76B 0.459184 0.620810 0.384586 0.042 Uiso calc 1 . .
C C77 0.5782(5) 0.3965(6) 0.3200(3) 0.0472(19) Uani d 1 . .
H H77A 0.555726 0.336802 0.298973 0.071 Uiso calc 1 . .
H H77B 0.613735 0.389893 0.356325 0.071 Uiso calc 1 . .
H H77C 0.621462 0.441595 0.299625 0.071 Uiso calc 1 . .
N N81 0.1936(4) 0.8210(4) 0.4435(2) 0.0383(15) Uani d 1 . .
H H81B 0.155611 0.782620 0.465134 0.046 Uiso calc 1 . .
H H81A 0.221498 0.786522 0.423938 0.046 Uiso calc 1 . .
C C82 0.2710(5) 0.8907(6) 0.4794(3) 0.051(2) Uani d 1 . .
H H82A 0.317605 0.927738 0.456559 0.061 Uiso calc 1 . .
H H82B 0.307168 0.859495 0.506423 0.061 Uiso calc 1 . .
C C83 0.2296(5) 0.9530(5) 0.5099(3) 0.0432(18) Uani d 1 . .
H H83A 0.283438 1.000769 0.532390 0.052 Uiso calc 1 . .
H H83B 0.188062 0.916767 0.535487 0.052 Uiso calc 1 . .
C C84 0.1695(4) 0.9993(4) 0.4706(3) 0.0302(14) Uani d 1 . .
H H84 0.212788 1.035969 0.445379 0.036 Uiso calc 1 . .
C C85 0.0898(5) 0.9251(4) 0.4357(2) 0.0297(14) Uani d 1 . .
H H85A 0.050836 0.954391 0.409049 0.036 Uiso calc 1 . .
H H85B 0.045884 0.888329 0.459929 0.036 Uiso calc 1 . .
C C86 0.1307(5) 0.8616(4) 0.4039(3) 0.0306(14) Uani d 1 . .
H H86A 0.076552 0.811682 0.383266 0.037 Uiso calc 1 . .
H H86B 0.169456 0.896724 0.376803 0.037 Uiso calc 1 . .
C C87 0.1292(5) 1.0648(5) 0.5011(3) 0.0419(17) Uani d 1 . .
H H87A 0.084531 1.029921 0.525078 0.063 Uiso calc 1 . .
H H87B 0.093891 1.095747 0.474114 0.063 Uiso calc 1 . .
H H87C 0.183030 1.111007 0.523738 0.063 Uiso calc 1 . .
N N91 0.2027(4) 0.5556(3) 0.4758(2) 0.0269(11) Uani d 1 . .
H H017 0.254(5) 0.590(5) 0.459(3) 0.10(3) Uiso d 1 . .
H H018 0.179(5) 0.601(4) 0.490(3) 0.07(3) Uiso d 1 . .
C C92 0.2369(5) 0.5005(4) 0.5205(2) 0.0302(14) Uani d 1 . .
H H92A 0.183364 0.473461 0.541900 0.036 Uiso calc 1 . .
H H92B 0.292081 0.541207 0.546250 0.036 Uiso calc 1 . .
C C93 0.2688(4) 0.4248(4) 0.4954(2) 0.0264(13) Uani d 1 . .
H H93A 0.289633 0.387990 0.525482 0.032 Uiso calc 1 . .
H H93B 0.325910 0.452658 0.476835 0.032 Uiso calc 1 . .
C C94 0.1894(4) 0.3611(4) 0.4539(2) 0.0265(13) Uani d 1 . .
H H94 0.133933 0.330215 0.473683 0.032 Uiso calc 1 . .
C C95 0.1529(4) 0.4198(4) 0.4097(2) 0.0244(12) Uani d 1 . .
H H95A 0.205373 0.445982 0.387405 0.029 Uiso calc 1 . .
H H95B 0.096681 0.379536 0.384415 0.029 Uiso calc 1 . .
C C96 0.1225(4) 0.4975(4) 0.4339(2) 0.0271(13) Uani d 1 . .
H H96A 0.105398 0.536084 0.403920 0.033 Uiso calc 1 . .
H H96B 0.063876 0.471733 0.451748 0.033 Uiso calc 1 . .
C C97 0.2236(5) 0.2872(4) 0.4275(3) 0.0369(15) Uani d 1 . .
H H97A 0.168843 0.245662 0.402704 0.055 Uiso calc 1 . .
H H97B 0.248177 0.251887 0.456608 0.055 Uiso calc 1 . .
H H97C 0.275786 0.316068 0.406291 0.055 Uiso calc 1 . .
N N101 0.1281(4) 0.7149(3) 0.6481(2) 0.0245(10) Uani d 1 . .
H H019 0.081(4) 0.741(5) 0.659(2) 0.06(2) Uiso d 1 . .
H H020 0.107(4) 0.704(4) 0.6100(11) 0.019(15) Uiso d 1 . .
C C102 0.1313(4) 0.6254(4) 0.6715(2) 0.0255(12) Uani d 1 . .
H H10A 0.178534 0.601533 0.654676 0.031 Uiso calc 1 . .
H H10B 0.066173 0.579831 0.662541 0.031 Uiso calc 1 . .
C C103 0.1615(4) 0.6384(4) 0.7345(2) 0.0268(13) Uani d 1 . .
H H10C 0.109249 0.654011 0.751332 0.032 Uiso calc 1 . .
H H10D 0.168299 0.579464 0.749062 0.032 Uiso calc 1 . .
C C104 0.2574(4) 0.7142(4) 0.7518(2) 0.0266(13) Uani d 1 . .
H H10E 0.311341 0.693546 0.739319 0.032 Uiso calc 1 . .
C C105 0.2529(5) 0.8032(4) 0.7233(3) 0.0309(14) Uani d 1 . .
H H10F 0.205301 0.828533 0.738773 0.037 Uiso calc 1 . .
H H10G 0.317620 0.849601 0.731408 0.037 Uiso calc 1 . .
C C106 0.2235(5) 0.7871(4) 0.6609(2) 0.0297(14) Uani d 1 . .
H H10H 0.218285 0.845197 0.644422 0.036 Uiso calc 1 . .
H H10I 0.273836 0.767189 0.644675 0.036 Uiso calc 1 . .
C C107 0.2789(5) 0.7311(5) 0.8141(2) 0.0347(15) Uani d 1 . .
H H10J 0.340238 0.780212 0.824249 0.052 Uiso calc 1 . .
H H10K 0.284630 0.674344 0.831310 0.052 Uiso calc 1 . .
H H10L 0.225729 0.749670 0.827194 0.052 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl3 Au1 Cl4 . . 89.77(5) y
Cl3 Au1 Cl1 . . 178.58(6) y
Cl4 Au1 Cl1 . . 89.91(5) y
Cl3 Au1 Cl2 . . 90.35(5) y
Cl4 Au1 Cl2 . . 178.72(5) y
Cl1 Au1 Cl2 . . 89.99(5) y
Cl7 Au2 Cl5 . . 178.76(6) y
Cl7 Au2 Cl8 . . 91.29(5) y
Cl5 Au2 Cl8 . . 89.45(5) y
Cl7 Au2 Cl6 . . 89.04(5) y
Cl5 Au2 Cl6 . . 90.24(5) y
Cl8 Au2 Cl6 . . 178.58(5) y
Cl9 Au3 Cl11 . . 177.25(6) y
Cl9 Au3 Cl10 . . 89.01(5) y
Cl11 Au3 Cl10 . . 90.97(5) y
Cl9 Au3 Cl12 . . 90.95(5) y
Cl11 Au3 Cl12 . . 89.13(5) y
Cl10 Au3 Cl12 . . 178.86(6) y
Cl13 Au4 Cl15 . . 179.66(5) y
Cl13 Au4 Cl14 . . 89.19(5) y
Cl15 Au4 Cl14 . . 90.76(5) y
Cl13 Au4 Cl16 . . 89.79(5) y
Cl15 Au4 Cl16 . . 90.25(5) y
Cl14 Au4 Cl16 . . 178.41(5) y
Cl17 Au5 Cl20 . . 90.16(5) y
Cl17 Au5 Cl18 . . 89.47(5) y
Cl20 Au5 Cl18 . . 179.45(6) y
Cl17 Au5 Cl19 . . 179.24(5) y
Cl20 Au5 Cl19 . . 89.98(5) y
Cl18 Au5 Cl19 . . 90.40(5) y
C12 N11 C16 . . 113.3(4) ?
C12 N11 H01 . . 103(4) ?
C16 N11 H01 . . 114(4) ?
C12 N11 H02 . . 109(5) ?
C16 N11 H02 . . 112(5) ?
H01 N11 H02 . . 105(4) ?
N11 C12 C13 . . 110.8(4) ?
N11 C12 H12A . . 109.5 ?
C13 C12 H12A . . 109.5 ?
N11 C12 H12B . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C12 C13 C14 . . 111.6(4) ?
C12 C13 H13A . . 109.3 ?
C14 C13 H13A . . 109.3 ?
C12 C13 H13B . . 109.3 ?
C14 C13 H13B . . 109.3 ?
H13A C13 H13B . . 108.0 ?
C15 C14 C17 . . 112.3(5) ?
C15 C14 C13 . . 108.9(5) ?
C17 C14 C13 . . 111.7(5) ?
C15 C14 H14 . . 108.0 ?
C17 C14 H14 . . 108.0 ?
C13 C14 H14 . . 108.0 ?
C16 C15 C14 . . 111.9(5) ?
C16 C15 H15A . . 109.2 ?
C14 C15 H15A . . 109.2 ?
C16 C15 H15B . . 109.2 ?
C14 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
N11 C16 C15 . . 109.8(4) ?
N11 C16 H16A . . 109.7 ?
C15 C16 H16A . . 109.7 ?
N11 C16 H16B . . 109.7 ?
C15 C16 H16B . . 109.7 ?
H16A C16 H16B . . 108.2 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C26 N21 C22 . . 112.0(4) ?
C26 N21 H03 . . 111(3) ?
C22 N21 H03 . . 107(3) ?
C26 N21 H04 . . 113(3) ?
C22 N21 H04 . . 110(3) ?
H03 N21 H04 . . 103(3) ?
N21 C22 C23 . . 109.1(4) ?
N21 C22 H22A . . 109.9 ?
C23 C22 H22A . . 109.9 ?
N21 C22 H22B . . 109.9 ?
C23 C22 H22B . . 109.9 ?
H22A C22 H22B . . 108.3 ?
C22 C23 C24 . . 111.0(5) ?
C22 C23 H23A . . 109.4 ?
C24 C23 H23A . . 109.4 ?
C22 C23 H23B . . 109.4 ?
C24 C23 H23B . . 109.4 ?
H23A C23 H23B . . 108.0 ?
C25 C24 C27 . . 112.4(5) ?
C25 C24 C23 . . 109.3(5) ?
C27 C24 C23 . . 109.9(5) ?
C25 C24 H24 . . 108.4 ?
C27 C24 H24 . . 108.4 ?
C23 C24 H24 . . 108.4 ?
C26 C25 C24 . . 112.6(4) ?
C26 C25 H25A . . 109.1 ?
C24 C25 H25A . . 109.1 ?
C26 C25 H25B . . 109.1 ?
C24 C25 H25B . . 109.1 ?
H25A C25 H25B . . 107.8 ?
N21 C26 C25 . . 109.9(4) ?
N21 C26 H26A . . 109.7 ?
C25 C26 H26A . . 109.7 ?
N21 C26 H26B . . 109.7 ?
C25 C26 H26B . . 109.7 ?
H26A C26 H26B . . 108.2 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C32 N31 C36 . . 114.6(5) ?
C32 N31 H05 . . 111(5) ?
C36 N31 H05 . . 111(5) ?
C32 N31 H06 . . 109(5) ?
C36 N31 H06 . . 106(5) ?
H05 N31 H06 . . 104(4) ?
N31 C32 C33 . . 110.7(5) ?
N31 C32 H32A . . 109.5 ?
C33 C32 H32A . . 109.5 ?
N31 C32 H32B . . 109.5 ?
C33 C32 H32B . . 109.5 ?
H32A C32 H32B . . 108.1 ?
C34 C33 C32 . . 112.4(5) ?
C34 C33 H33A . . 109.1 ?
C32 C33 H33A . . 109.1 ?
C34 C33 H33B . . 109.1 ?
C32 C33 H33B . . 109.1 ?
H33A C33 H33B . . 107.9 ?
C33 C34 C37 . . 112.3(5) ?
C33 C34 C35 . . 109.4(5) ?
C37 C34 C35 . . 111.4(5) ?
C33 C34 H34 . . 107.8 ?
C37 C34 H34 . . 107.8 ?
C35 C34 H34 . . 107.8 ?
C36 C35 C34 . . 111.5(5) ?
C36 C35 H35A . . 109.3 ?
C34 C35 H35A . . 109.3 ?
C36 C35 H35B . . 109.3 ?
C34 C35 H35B . . 109.3 ?
H35A C35 H35B . . 108.0 ?
N31 C36 C35 . . 111.1(5) ?
N31 C36 H36A . . 109.4 ?
C35 C36 H36A . . 109.4 ?
N31 C36 H36B . . 109.4 ?
C35 C36 H36B . . 109.4 ?
H36A C36 H36B . . 108.0 ?
C34 C37 H37A . . 109.5 ?
C34 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C34 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C46 N41 C42 . . 111.8(5) ?
C46 N41 H07 . . 110(4) ?
C42 N41 H07 . . 110(4) ?
C46 N41 H08 . . 115(5) ?
C42 N41 H08 . . 102(5) ?
H07 N41 H08 . . 108(4) ?
N41 C42 C43 . . 110.2(5) ?
N41 C42 H42A . . 109.6 ?
C43 C42 H42A . . 109.6 ?
N41 C42 H42B . . 109.6 ?
C43 C42 H42B . . 109.6 ?
H42A C42 H42B . . 108.1 ?
C42 C43 C44 . . 111.7(5) ?
C42 C43 H43A . . 109.3 ?
C44 C43 H43A . . 109.3 ?
C42 C43 H43B . . 109.3 ?
C44 C43 H43B . . 109.3 ?
H43A C43 H43B . . 107.9 ?
C47 C44 C45 . . 111.3(5) ?
C47 C44 C43 . . 111.6(5) ?
C45 C44 C43 . . 109.3(5) ?
C47 C44 H44 . . 108.2 ?
C45 C44 H44 . . 108.2 ?
C43 C44 H44 . . 108.2 ?
C46 C45 C44 . . 111.2(5) ?
C46 C45 H45A . . 109.4 ?
C44 C45 H45A . . 109.4 ?
C46 C45 H45B . . 109.4 ?
C44 C45 H45B . . 109.4 ?
H45A C45 H45B . . 108.0 ?
N41 C46 C45 . . 110.8(4) ?
N41 C46 H46A . . 109.5 ?
C45 C46 H46A . . 109.5 ?
N41 C46 H46B . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 108.1 ?
C44 C47 H47A . . 109.5 ?
C44 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C44 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C52 N51 C56 . . 113.1(5) ?
C52 N51 H09 . . 117(4) ?
C56 N51 H09 . . 104(4) ?
C52 N51 H010 . . 116(5) ?
C56 N51 H010 . . 103(5) ?
H09 N51 H010 . . 101(4) ?
N51 C52 C53 . . 110.3(5) ?
N51 C52 H52A . . 109.6 ?
C53 C52 H52A . . 109.6 ?
N51 C52 H52B . . 109.6 ?
C53 C52 H52B . . 109.6 ?
H52A C52 H52B . . 108.1 ?
C52 C53 C54 . . 112.5(5) ?
C52 C53 H53A . . 109.1 ?
C54 C53 H53A . . 109.1 ?
C52 C53 H53B . . 109.1 ?
C54 C53 H53B . . 109.1 ?
H53A C53 H53B . . 107.8 ?
C55 C54 C57 . . 111.6(5) ?
C55 C54 C53 . . 109.5(5) ?
C57 C54 C53 . . 110.9(5) ?
C55 C54 H54 . . 108.3 ?
C57 C54 H54 . . 108.3 ?
C53 C54 H54 . . 108.3 ?
C54 C55 C56 . . 112.7(5) ?
C54 C55 H55A . . 109.0 ?
C56 C55 H55A . . 109.0 ?
C54 C55 H55B . . 109.0 ?
C56 C55 H55B . . 109.0 ?
H55A C55 H55B . . 107.8 ?
N51 C56 C55 . . 110.5(5) ?
N51 C56 H56A . . 109.6 ?
C55 C56 H56A . . 109.6 ?
N51 C56 H56B . . 109.6 ?
C55 C56 H56B . . 109.6 ?
H56A C56 H56B . . 108.1 ?
C54 C57 H57A . . 109.5 ?
C54 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C54 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C66 N61 C62 . . 113.2(5) ?
C66 N61 H61B . . 108.9 ?
C62 N61 H61B . . 108.9 ?
C66 N61 H61A . . 108.9 ?
C62 N61 H61A . . 108.9 ?
H61B N61 H61A . . 107.7 ?
N61 C62 C63 . . 110.5(7) ?
N61 C62 H62A . . 109.6 ?
C63 C62 H62A . . 109.6 ?
N61 C62 H62B . . 109.6 ?
C63 C62 H62B . . 109.6 ?
H62A C62 H62B . . 108.1 ?
C64 C63 C62 . . 112.0(5) ?
C64 C63 H63A . . 109.2 ?
C62 C63 H63A . . 109.2 ?
C64 C63 H63B . . 109.2 ?
C62 C63 H63B . . 109.2 ?
H63A C63 H63B . . 107.9 ?
C63 C64 C65 . . 110.4(6) ?
C63 C64 C67 . . 112.2(5) ?
C65 C64 C67 . . 110.1(6) ?
C63 C64 H64 . . 108.0 ?
C65 C64 H64 . . 108.0 ?
C67 C64 H64 . . 108.0 ?
C64 C65 C66 . . 112.8(6) ?
C64 C65 H65A . . 109.0 ?
C66 C65 H65A . . 109.0 ?
C64 C65 H65B . . 109.0 ?
C66 C65 H65B . . 109.0 ?
H65A C65 H65B . . 107.8 ?
N61 C66 C65 . . 109.1(6) ?
N61 C66 H66A . . 109.9 ?
C65 C66 H66A . . 109.9 ?
N61 C66 H66B . . 109.9 ?
C65 C66 H66B . . 109.9 ?
H66A C66 H66B . . 108.3 ?
C64 C67 H67A . . 109.5 ?
C64 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C64 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C76 N71 C72 . . 114.5(5) ?
C76 N71 H71A . . 108.6 ?
C72 N71 H71A . . 108.6 ?
C76 N71 H71B . . 108.6 ?
C72 N71 H71B . . 108.6 ?
H71A N71 H71B . . 107.6 ?
N71 C72 C73 . . 110.5(5) ?
N71 C72 H72A . . 109.6 ?
C73 C72 H72A . . 109.6 ?
N71 C72 H72B . . 109.6 ?
C73 C72 H72B . . 109.6 ?
H72A C72 H72B . . 108.1 ?
C72 C73 C74 . . 112.6(5) ?
C72 C73 H73A . . 109.1 ?
C74 C73 H73A . . 109.1 ?
C72 C73 H73B . . 109.1 ?
C74 C73 H73B . . 109.1 ?
H73A C73 H73B . . 107.8 ?
C77 C74 C73 . . 111.3(5) ?
C77 C74 C75 . . 111.8(6) ?
C73 C74 C75 . . 109.3(5) ?
C77 C74 H74 . . 108.1 ?
C73 C74 H74 . . 108.1 ?
C75 C74 H74 . . 108.1 ?
C76 C75 C74 . . 111.6(5) ?
C76 C75 H75A . . 109.3 ?
C74 C75 H75A . . 109.3 ?
C76 C75 H75B . . 109.3 ?
C74 C75 H75B . . 109.3 ?
H75A C75 H75B . . 108.0 ?
N71 C76 C75 . . 111.6(5) ?
N71 C76 H76A . . 109.3 ?
C75 C76 H76A . . 109.3 ?
N71 C76 H76B . . 109.3 ?
C75 C76 H76B . . 109.3 ?
H76A C76 H76B . . 108.0 ?
C74 C77 H77A . . 109.5 ?
C74 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C74 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
C82 N81 C86 . . 113.3(5) ?
C82 N81 H81B . . 108.9 ?
C86 N81 H81B . . 108.9 ?
C82 N81 H81A . . 108.9 ?
C86 N81 H81A . . 108.9 ?
H81B N81 H81A . . 107.7 ?
N81 C82 C83 . . 111.1(5) ?
N81 C82 H82A . . 109.4 ?
C83 C82 H82A . . 109.4 ?
N81 C82 H82B . . 109.4 ?
C83 C82 H82B . . 109.4 ?
H82A C82 H82B . . 108.0 ?
C82 C83 C84 . . 111.7(6) ?
C82 C83 H83A . . 109.3 ?
C84 C83 H83A . . 109.3 ?
C82 C83 H83B . . 109.3 ?
C84 C83 H83B . . 109.3 ?
H83A C83 H83B . . 107.9 ?
C85 C84 C83 . . 108.2(5) ?
C85 C84 C87 . . 112.1(5) ?
C83 C84 C87 . . 112.1(6) ?
C85 C84 H84 . . 108.1 ?
C83 C84 H84 . . 108.1 ?
C87 C84 H84 . . 108.1 ?
C84 C85 C86 . . 111.9(5) ?
C84 C85 H85A . . 109.2 ?
C86 C85 H85A . . 109.2 ?
C84 C85 H85B . . 109.2 ?
C86 C85 H85B . . 109.2 ?
H85A C85 H85B . . 107.9 ?
N81 C86 C85 . . 109.5(5) ?
N81 C86 H86A . . 109.8 ?
C85 C86 H86A . . 109.8 ?
N81 C86 H86B . . 109.8 ?
C85 C86 H86B . . 109.8 ?
H86A C86 H86B . . 108.2 ?
C84 C87 H87A . . 109.5 ?
C84 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
C84 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
C96 N91 C92 . . 112.4(5) ?
C96 N91 H017 . . 111(6) ?
C92 N91 H017 . . 112(6) ?
C96 N91 H018 . . 107(5) ?
C92 N91 H018 . . 111(5) ?
H017 N91 H018 . . 103(4) ?
N91 C92 C93 . . 110.0(5) ?
N91 C92 H92A . . 109.7 ?
C93 C92 H92A . . 109.7 ?
N91 C92 H92B . . 109.7 ?
C93 C92 H92B . . 109.7 ?
H92A C92 H92B . . 108.2 ?
C92 C93 C94 . . 113.0(5) ?
C92 C93 H93A . . 109.0 ?
C94 C93 H93A . . 109.0 ?
C92 C93 H93B . . 109.0 ?
C94 C93 H93B . . 109.0 ?
H93A C93 H93B . . 107.8 ?
C97 C94 C93 . . 112.5(5) ?
C97 C94 C95 . . 111.1(5) ?
C93 C94 C95 . . 108.4(5) ?
C97 C94 H94 . . 108.3 ?
C93 C94 H94 . . 108.3 ?
C95 C94 H94 . . 108.3 ?
C96 C95 C94 . . 113.2(5) ?
C96 C95 H95A . . 108.9 ?
C94 C95 H95A . . 108.9 ?
C96 C95 H95B . . 108.9 ?
C94 C95 H95B . . 108.9 ?
H95A C95 H95B . . 107.8 ?
N91 C96 C95 . . 110.7(5) ?
N91 C96 H96A . . 109.5 ?
C95 C96 H96A . . 109.5 ?
N91 C96 H96B . . 109.5 ?
C95 C96 H96B . . 109.5 ?
H96A C96 H96B . . 108.1 ?
C94 C97 H97A . . 109.5 ?
C94 C97 H97B . . 109.5 ?
H97A C97 H97B . . 109.5 ?
C94 C97 H97C . . 109.5 ?
H97A C97 H97C . . 109.5 ?
H97B C97 H97C . . 109.5 ?
C106 N101 C102 . . 112.3(5) ?
C106 N101 H019 . . 107(5) ?
C102 N101 H019 . . 117(5) ?
C106 N101 H020 . . 112(4) ?
C102 N101 H020 . . 108(3) ?
H019 N101 H020 . . 101(4) ?
N101 C102 C103 . . 110.0(5) ?
N101 C102 H10A . . 109.7 ?
C103 C102 H10A . . 109.7 ?
N101 C102 H10B . . 109.7 ?
C103 C102 H10B . . 109.7 ?
H10A C102 H10B . . 108.2 ?
C104 C103 C102 . . 112.8(5) ?
C104 C103 H10C . . 109.0 ?
C102 C103 H10C . . 109.0 ?
C104 C103 H10D . . 109.0 ?
C102 C103 H10D . . 109.0 ?
H10C C103 H10D . . 107.8 ?
C107 C104 C103 . . 110.9(5) ?
C107 C104 C105 . . 110.9(5) ?
C103 C104 C105 . . 109.8(5) ?
C107 C104 H10E . . 108.4 ?
C103 C104 H10E . . 108.4 ?
C105 C104 H10E . . 108.4 ?
C106 C105 C104 . . 112.3(5) ?
C106 C105 H10F . . 109.2 ?
C104 C105 H10F . . 109.2 ?
C106 C105 H10G . . 109.2 ?
C104 C105 H10G . . 109.2 ?
H10F C105 H10G . . 107.9 ?
N101 C106 C105 . . 109.8(5) ?
N101 C106 H10H . . 109.7 ?
C105 C106 H10H . . 109.7 ?
N101 C106 H10I . . 109.7 ?
C105 C106 H10I . . 109.7 ?
H10H C106 H10I . . 108.2 ?
C104 C107 H10J . . 109.5 ?
C104 C107 H10K . . 109.5 ?
H10J C107 H10K . . 109.5 ?
C104 C107 H10L . . 109.5 ?
H10J C107 H10L . . 109.5 ?
H10K C107 H10L . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Cl3 . 2.2671(13) y
Au1 Cl4 . 2.2749(13) y
Au1 Cl1 . 2.2750(13) y
Au1 Cl2 . 2.2953(13) y
Au2 Cl7 . 2.2667(13) y
Au2 Cl5 . 2.2792(13) y
Au2 Cl8 . 2.2872(13) y
Au2 Cl6 . 2.2902(13) y
Au3 Cl9 . 2.2624(13) y
Au3 Cl11 . 2.2698(13) y
Au3 Cl10 . 2.2747(13) y
Au3 Cl12 . 2.2875(14) y
Au4 Cl13 . 2.2816(13) y
Au4 Cl15 . 2.2962(13) y
Au4 Cl14 . 2.2983(14) y
Au4 Cl16 . 2.2985(13) y
Au5 Cl17 . 2.2788(14) y
Au5 Cl20 . 2.2794(13) y
Au5 Cl18 . 2.2795(14) y
Au5 Cl19 . 2.2969(14) y
N11 C12 . 1.495(7) ?
N11 C16 . 1.498(7) ?
N11 H01 . 0.90(2) ?
N11 H02 . 0.89(2) ?
C12 C13 . 1.513(7) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.534(7) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.518(8) ?
C14 C17 . 1.519(8) ?
C14 H14 . 1.0000 ?
C15 C16 . 1.512(8) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
N21 C26 . 1.490(7) ?
N21 C22 . 1.498(7) ?
N21 H03 . 0.90(2) ?
N21 H04 . 0.90(2) ?
C22 C23 . 1.521(8) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.526(7) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.514(7) ?
C24 C27 . 1.519(7) ?
C24 H24 . 1.0000 ?
C25 C26 . 1.509(7) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
N31 C32 . 1.467(8) ?
N31 C36 . 1.481(9) ?
N31 H05 . 0.90(2) ?
N31 H06 . 0.90(2) ?
C32 C33 . 1.515(8) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.513(8) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C37 . 1.524(8) ?
C34 C35 . 1.527(8) ?
C34 H34 . 1.0000 ?
C35 C36 . 1.518(8) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
N41 C46 . 1.492(7) ?
N41 C42 . 1.500(7) ?
N41 H07 . 0.89(2) ?
N41 H08 . 0.89(2) ?
C42 C43 . 1.518(8) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 C44 . 1.530(8) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 C47 . 1.519(8) ?
C44 C45 . 1.529(8) ?
C44 H44 . 1.0000 ?
C45 C46 . 1.511(8) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
N51 C52 . 1.481(8) ?
N51 C56 . 1.489(8) ?
N51 H09 . 0.93(3) ?
N51 H010 . 0.93(3) ?
C52 C53 . 1.515(8) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
C53 C54 . 1.533(8) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C54 C55 . 1.513(8) ?
C54 C57 . 1.523(8) ?
C54 H54 . 1.0000 ?
C55 C56 . 1.515(8) ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C56 H56A . 0.9900 ?
C56 H56B . 0.9900 ?
C57 H57A . 0.9800 ?
C57 H57B . 0.9800 ?
C57 H57C . 0.9800 ?
N61 C66 . 1.475(9) ?
N61 C62 . 1.483(10) ?
N61 H61B . 0.9100 ?
N61 H61A . 0.9100 ?
C62 C63 . 1.531(10) ?
C62 H62A . 0.9900 ?
C62 H62B . 0.9900 ?
C63 C64 . 1.507(9) ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C64 C65 . 1.513(9) ?
C64 C67 . 1.525(8) ?
C64 H64 . 1.0000 ?
C65 C66 . 1.518(9) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9900 ?
C66 H66A . 0.9900 ?
C66 H66B . 0.9900 ?
C67 H67A . 0.9800 ?
C67 H67B . 0.9800 ?
C67 H67C . 0.9800 ?
N71 C76 . 1.479(8) ?
N71 C72 . 1.488(8) ?
N71 H71A . 0.9100 ?
N71 H71B . 0.9100 ?
C72 C73 . 1.515(8) ?
C72 H72A . 0.9900 ?
C72 H72B . 0.9900 ?
C73 C74 . 1.516(9) ?
C73 H73A . 0.9900 ?
C73 H73B . 0.9900 ?
C74 C77 . 1.510(8) ?
C74 C75 . 1.542(8) ?
C74 H74 . 1.0000 ?
C75 C76 . 1.500(8) ?
C75 H75A . 0.9900 ?
C75 H75B . 0.9900 ?
C76 H76A . 0.9900 ?
C76 H76B . 0.9900 ?
C77 H77A . 0.9800 ?
C77 H77B . 0.9800 ?
C77 H77C . 0.9800 ?
N81 C82 . 1.471(10) ?
N81 C86 . 1.490(8) ?
N81 H81B . 0.9100 ?
N81 H81A . 0.9100 ?
C82 C83 . 1.491(10) ?
C82 H82A . 0.9900 ?
C82 H82B . 0.9900 ?
C83 C84 . 1.514(9) ?
C83 H83A . 0.9900 ?
C83 H83B . 0.9900 ?
C84 C85 . 1.509(8) ?
C84 C87 . 1.517(8) ?
C84 H84 . 1.0000 ?
C85 C86 . 1.518(7) ?
C85 H85A . 0.9900 ?
C85 H85B . 0.9900 ?
C86 H86A . 0.9900 ?
C86 H86B . 0.9900 ?
C87 H87A . 0.9800 ?
C87 H87B . 0.9800 ?
C87 H87C . 0.9800 ?
N91 C96 . 1.491(8) ?
N91 C92 . 1.495(8) ?
N91 H017 . 0.93(3) ?
N91 H018 . 0.93(3) ?
C92 C93 . 1.503(8) ?
C92 H92A . 0.9900 ?
C92 H92B . 0.9900 ?
C93 C94 . 1.514(8) ?
C93 H93A . 0.9900 ?
C93 H93B . 0.9900 ?
C94 C97 . 1.513(8) ?
C94 C95 . 1.535(8) ?
C94 H94 . 1.0000 ?
C95 C96 . 1.507(8) ?
C95 H95A . 0.9900 ?
C95 H95B . 0.9900 ?
C96 H96A . 0.9900 ?
C96 H96B . 0.9900 ?
C97 H97A . 0.9800 ?
C97 H97B . 0.9800 ?
C97 H97C . 0.9800 ?
N101 C106 . 1.485(8) ?
N101 C102 . 1.486(7) ?
N101 H019 . 0.93(3) ?
N101 H020 . 0.93(3) ?
C102 C103 . 1.531(8) ?
C102 H10A . 0.9900 ?
C102 H10B . 0.9900 ?
C103 C104 . 1.530(8) ?
C103 H10C . 0.9900 ?
C103 H10D . 0.9900 ?
C104 C107 . 1.510(8) ?
C104 C105 . 1.538(9) ?
C104 H10E . 1.0000 ?
C105 C106 . 1.517(8) ?
C105 H10F . 0.9900 ?
C105 H10G . 0.9900 ?
C106 H10H . 0.9900 ?
C106 H10I . 0.9900 ?
C107 H10J . 0.9800 ?
C107 H10K . 0.9800 ?
C107 H10L . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N11 H01 Cl21 . 0.90(2) 2.18(3) 3.073(5) 171(5) yes
N11 H02 Cl6 1_654 0.89(2) 2.60(5) 3.335(5) 140(6) yes
N21 H03 Cl21 . 0.90(2) 2.30(2) 3.182(5) 167(4) yes
N21 H04 Cl22 . 0.90(2) 2.50(4) 3.252(5) 142(4) yes
N31 H05 Cl21 . 0.90(2) 2.22(3) 3.099(5) 167(6) yes
N31 H06 Cl22 . 0.90(2) 2.27(3) 3.134(5) 162(7) yes
N41 H07 Cl23 . 0.89(2) 2.32(2) 3.196(5) 171(5) yes
N41 H08 Cl22 . 0.89(2) 2.59(6) 3.224(5) 129(6) yes
N51 H09 Cl22 . 0.93(3) 2.33(4) 3.180(5) 151(6) yes
N51 H010 Cl23 . 0.93(3) 2.22(3) 3.126(5) 166(6) yes
N61 H61B Cl23 . 0.91 2.28 3.161(6) 164.1 yes
N61 H61A Cl24 . 0.91 2.57 3.325(5) 141.2 yes
N71 H71A Cl23 . 0.91 2.32 3.216(5) 168.6 yes
N71 H71B Cl24 . 0.91 2.57 3.254(5) 132.2 yes
N81 H81B Cl25 . 0.91 2.26 3.157(5) 169.9 yes
N81 H81A Cl24 . 0.91 2.24 3.146(5) 175.3 yes
N91 H017 Cl24 . 0.93(3) 2.56(6) 3.356(5) 144(7) yes
N91 H018 Cl25 . 0.93(3) 2.23(3) 3.134(5) 163(7) yes
N101 H019 Cl5 . 0.93(3) 2.64(4) 3.459(5) 147(6) yes
N101 H019 Cl8 . 0.93(3) 2.72(5) 3.471(5) 138(6) yes
N101 H020 Cl25 . 0.93(3) 2.15(3) 3.075(5) 170(4) yes
C12 H12A Cl1 2_665 0.99 2.81 3.753(6) 159.3 ?
C12 H12A Cl5 1_654 0.99 2.89 3.553(6) 125.0 ?
C16 H16A Cl13 2_775 0.99 2.95 3.886(6) 157.3 ?
C22 H22A Cl20 . 0.99 2.93 3.700(6) 135.1 ?
C26 H26A Cl6 2_676 0.99 2.95 3.826(6) 147.7 ?
C26 H26B Cl21 2_775 0.99 2.89 3.570(6) 126.5 ?
C36 H36A Cl13 . 0.99 2.92 3.847(6) 157.0 ?
C42 H42B Cl7 2_676 0.99 2.78 3.744(7) 164.1 ?
C43 H43A Cl10 . 0.99 2.93 3.785(7) 144.9 ?
C45 H45A Cl4 1_655 0.99 2.85 3.629(6) 136.1 ?
C46 H46B Cl18 . 0.99 2.95 3.766(7) 139.9 ?
C52 H52A Cl2 . 0.99 2.92 3.863(6) 159.0 ?
C52 H52B Cl17 . 0.99 2.90 3.496(6) 119.4 ?
C53 H53B Cl17 . 0.99 2.84 3.554(6) 129.3 ?
C56 H56A Cl15 . 0.99 2.78 3.692(6) 154.1 ?
C65 H65B Cl3 . 0.99 2.87 3.581(7) 129.5 ?
C66 H66A Cl3 . 0.99 2.97 3.569(7) 120.2 ?
C66 H66B Cl15 . 0.99 2.97 3.923(7) 161.5 ?
C75 H75A Cl11 2_666 0.99 2.97 3.724(6) 133.6 ?
C76 H76B Cl10 . 0.99 2.75 3.638(7) 149.1 ?
C76 H76B Cl24 . 0.99 2.91 3.389(6) 110.6 ?
C82 H82B Cl12 . 0.99 2.66 3.629(7) 165.9 ?
C83 H83A Cl9 2_676 0.99 2.96 3.664(7) 129.2 ?
C86 H86B Cl7 2_576 0.99 2.95 3.511(6) 117.1 ?
C92 H92B Cl12 . 0.99 2.97 3.740(7) 135.3 ?
C93 H93B Cl11 . 0.99 2.79 3.515(6) 131.0 ?
C93 H93B Cl11 2_666 0.99 2.97 3.635(6) 125.2 ?
C96 H96A Cl4 . 0.99 2.81 3.773(6) 163.4 ?
C96 H96B Cl25 2_566 0.99 2.78 3.676(6) 151.4 ?
C102 H10B Cl4 2_566 0.99 2.98 3.716(6) 132.3 ?
C103 H10C Cl5 . 0.99 2.92 3.736(6) 140.6 ?
C105 H10G Cl15 2_676 0.99 2.90 3.608(6) 128.8 ?
C106 H10I Cl12 . 0.99 2.95 3.877(6) 157.3 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 C13 . . . . 54.6(6) ?
N11 C12 C13 C14 . . . . -54.7(6) ?
C12 C13 C14 C15 . . . . 56.1(6) ?
C12 C13 C14 C17 . . . . -179.3(5) y
C17 C14 C15 C16 . . . . 178.2(5) y
C13 C14 C15 C16 . . . . -57.6(6) ?
C12 N11 C16 C15 . . . . -55.4(6) ?
C14 C15 C16 N11 . . . . 57.1(6) ?
C26 N21 C22 C23 . . . . -59.1(6) ?
N21 C22 C23 C24 . . . . 58.2(6) ?
C22 C23 C24 C25 . . . . -56.2(6) ?
C22 C23 C24 C27 . . . . 180.0(5) y
C27 C24 C25 C26 . . . . 177.4(5) y
C23 C24 C25 C26 . . . . 55.1(6) ?
C22 N21 C26 C25 . . . . 57.5(6) ?
C24 C25 C26 N21 . . . . -55.6(6) ?
C36 N31 C32 C33 . . . . 53.5(6) ?
N31 C32 C33 C34 . . . . -54.5(7) ?
C32 C33 C34 C37 . . . . 179.9(5) y
C32 C33 C34 C35 . . . . 55.6(6) ?
C33 C34 C35 C36 . . . . -55.0(6) ?
C37 C34 C35 C36 . . . . -179.8(5) y
C32 N31 C36 C35 . . . . -53.6(7) ?
C34 C35 C36 N31 . . . . 53.7(7) ?
C46 N41 C42 C43 . . . . -56.7(7) ?
N41 C42 C43 C44 . . . . 56.1(7) ?
C42 C43 C44 C47 . . . . -179.1(5) y
C42 C43 C44 C45 . . . . -55.6(7) ?
C47 C44 C45 C46 . . . . 179.4(5) y
C43 C44 C45 C46 . . . . 55.7(6) ?
C42 N41 C46 C45 . . . . 57.5(7) ?
C44 C45 C46 N41 . . . . -57.1(6) ?
C56 N51 C52 C53 . . . . 56.3(6) ?
N51 C52 C53 C54 . . . . -55.0(6) ?
C52 C53 C54 C55 . . . . 53.5(6) ?
C52 C53 C54 C57 . . . . 177.1(5) y
C57 C54 C55 C56 . . . . -176.5(5) y
C53 C54 C55 C56 . . . . -53.3(6) ?
C52 N51 C56 C55 . . . . -56.2(6) ?
C54 C55 C56 N51 . . . . 54.8(6) ?
C66 N61 C62 C63 . . . . 56.9(8) ?
N61 C62 C63 C64 . . . . -53.4(9) ?
C62 C63 C64 C65 . . . . 52.1(9) ?
C62 C63 C64 C67 . . . . 175.4(7) y
C63 C64 C65 C66 . . . . -54.1(8) ?
C67 C64 C65 C66 . . . . -178.5(6) y
C62 N61 C66 C65 . . . . -57.8(7) ?
C64 C65 C66 N61 . . . . 56.1(8) ?
C76 N71 C72 C73 . . . . -52.8(7) ?
N71 C72 C73 C74 . . . . 54.0(8) ?
C72 C73 C74 C77 . . . . -179.3(6) y
C72 C73 C74 C75 . . . . -55.3(7) ?
C77 C74 C75 C76 . . . . 178.6(5) y
C73 C74 C75 C76 . . . . 54.9(7) ?
C72 N71 C76 C75 . . . . 53.6(7) ?
C74 C75 C76 N71 . . . . -54.0(7) ?
C86 N81 C82 C83 . . . . 55.1(7) ?
N81 C82 C83 C84 . . . . -56.5(8) ?
C82 C83 C84 C85 . . . . 57.3(7) ?
C82 C83 C84 C87 . . . . -178.5(6) y
C83 C84 C85 C86 . . . . -57.5(7) ?
C87 C84 C85 C86 . . . . 178.3(5) y
C82 N81 C86 C85 . . . . -54.3(7) ?
C84 C85 C86 N81 . . . . 56.0(7) ?
C96 N91 C92 C93 . . . . 56.7(6) ?
N91 C92 C93 C94 . . . . -57.3(7) ?
C92 C93 C94 C97 . . . . 178.1(5) y
C92 C93 C94 C95 . . . . 54.9(6) ?
C97 C94 C95 C96 . . . . -177.3(5) y
C93 C94 C95 C96 . . . . -53.2(6) ?
C92 N91 C96 C95 . . . . -55.3(6) ?
C94 C95 C96 N91 . . . . 54.1(6) ?
C106 N101 C102 C103 . . . . 58.3(6) ?
N101 C102 C103 C104 . . . . -54.3(6) ?
C102 C103 C104 C107 . . . . 174.2(5) y
C102 C103 C104 C105 . . . . 51.4(6) ?
C107 C104 C105 C106 . . . . -175.4(5) y
C103 C104 C105 C106 . . . . -52.6(6) ?
C102 N101 C106 C105 . . . . -59.7(6) ?
C104 C105 C106 N101 . . . . 56.6(7) ?
