#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321190.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_4321190
loop_
_publ_author_name
'Alfredo Burini'
'Rita Bravi'
'John P. Fackler,'
'Rossana Galassi'
'Tiffany A. Grant'
'Mohammad A. Omary'
'Bianca R. Pietroni'
'Richard J. Staples'
_publ_section_title
;
 Luminescent Chains Formed from Neutral, Triangular Gold Complexes
 Sandwiching TlI and AgI. Structures of
 {Ag([Au(μ-C2,N3-bzim)]3)2}BF4.CH2Cl2,
 {Tl([Au(μ-C2,N3-bzim)]3)2}PF6.0.5THF (bzim = 1-Benzylimidazolate), and
 {Tl([Au(μ-C(OEt)NC6H4CH3)]3)2}PF6.THF, with MAu6 (M = Ag+, Tl+) Cluster
 Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3158
_journal_page_last               3165
_journal_paper_doi               10.1021/ic991492n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C62 H58 Au6 F6 N12 O0.5 P Tl'
_chemical_formula_weight         2510.34
_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                106.018(1)
_cell_angle_beta                 101.585(2)
_cell_angle_gamma                102.068(2)
_cell_formula_units_Z            2
_cell_length_a                   15.2093(1)
_cell_length_b                   15.3931(4)
_cell_length_c                   16.1599(4)
_cell_measurement_temperature    213(2)
_cell_volume                     3418.93(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18240
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    15.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.712
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11882
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                8566
_reflns_number_total             11882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991492n_2.cif
_cod_data_source_block           COMPOUND_5
_cod_original_cell_volume        3418.9(1)
_cod_original_formula_sum        'C62 H58 Au6 F6 N12 O0.50 P Tl'
_cod_database_code               4321190
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
Tl1 Tl 0.75825(3) 0.97354(4) 0.55220(3) 0.03495(13) Uani 1 1 d . . .
Au1 Au 0.64036(3) 1.10462(3) 0.53785(3) 0.02955(13) Uani 1 1 d . . .
Au2 Au 0.55439(3) 0.85706(3) 0.48807(3) 0.03075(13) Uani 1 1 d . . .
Au3 Au 0.67137(4) 1.00228(4) 0.70828(3) 0.03562(14) Uani 1 1 d . . .
Au4 Au 0.94377(3) 1.09677(3) 0.55848(3) 0.03044(13) Uani 1 1 d . . .
Au5 Au 0.84627(3) 0.85935(3) 0.42598(3) 0.02991(13) Uani 1 1 d . . .
Au6 Au 0.90568(3) 0.91884(4) 0.66051(3) 0.03298(13) Uani 1 1 d . . .
N1 N 0.5818(8) 1.0110(7) 0.4095(7) 0.039(3) Uani 1 1 d . . .
N2 N 0.5207(7) 0.8725(7) 0.3024(6) 0.035(3) Uani 1 1 d . . .
N3 N 0.5726(7) 0.8055(7) 0.5924(7) 0.036(3) Uani 1 1 d . . .
N4 N 0.6268(8) 0.8092(9) 0.7294(7) 0.048(3) Uani 1 1 d . . .
N5 N 0.7209(7) 1.1433(7) 0.7321(6) 0.034(3) Uani 1 1 d . . .
N6 N 0.7419(7) 1.2770(7) 0.7039(6) 0.035(3) Uani 1 1 d . . .
N7 N 0.9820(7) 1.1219(7) 0.6952(7) 0.042(3) Uani 1 1 d . . .
N8 N 0.9948(8) 1.0961(8) 0.8219(6) 0.042(3) Uani 1 1 d . . .
N9 N 0.8490(7) 0.7823(7) 0.5759(7) 0.036(3) Uani 1 1 d . . .
N10 N 0.7952(7) 0.6665(7) 0.4481(6) 0.033(3) Uani 1 1 d . . .
N11 N 0.8555(7) 0.9654(7) 0.3732(6) 0.035(3) Uani 1 1 d . . .
N12 N 0.8878(6) 1.1105(6) 0.3709(7) 0.029(2) Uani 1 1 d . . .
C1 C 0.5505(8) 0.9175(9) 0.3932(8) 0.031(3) Uani 1 1 d . . .
C2 C 0.5739(9) 1.0251(10) 0.3275(9) 0.041(3) Uani 1 1 d . . .
H2A H 0.5929 1.0838 0.3196 0.050 Uiso 1 1 calc R . .
C3 C 0.5351(10) 0.9423(10) 0.2611(9) 0.046(4) Uani 1 1 d . . .
H3A H 0.5203 0.9325 0.1993 0.055 Uiso 1 1 calc R . .
C4 C 0.6231(9) 0.8651(9) 0.6773(8) 0.037(3) Uani 1 1 d . . .
C5 C 0.5499(9) 0.7137(10) 0.5948(10) 0.045(4) Uani 1 1 d . . .
H5A H 0.5178 0.6593 0.5452 0.054 Uiso 1 1 calc R . .
C6 C 0.5817(11) 0.7155(10) 0.6807(10) 0.051(4) Uani 1 1 d . . .
H6A H 0.5745 0.6643 0.7021 0.062 Uiso 1 1 calc R . .
C7 C 0.7067(8) 1.1831(9) 0.6678(8) 0.033(3) Uani 1 1 d . . .
C8 C 0.7705(10) 1.2139(10) 0.8098(9) 0.052(4) Uani 1 1 d . . .
H8A H 0.7922 1.2058 0.8651 0.062 Uiso 1 1 calc R . .
C9 C 0.7839(11) 1.2984(11) 0.7953(9) 0.061(5) Uani 1 1 d . . .
H9A H 0.8149 1.3584 0.8377 0.073 Uiso 1 1 calc R . .
C10 C 0.9630(9) 1.0561(10) 0.7315(8) 0.036(3) Uani 1 1 d . . .
C11 C 1.0281(10) 1.2066(10) 0.7629(9) 0.050(4) Uani 1 1 d . . .
H11A H 1.0511 1.2647 0.7552 0.060 Uiso 1 1 calc R . .
C12 C 1.0343(10) 1.1913(10) 0.8411(10) 0.055(4) Uani 1 1 d . . .
H12A H 1.0606 1.2368 0.8983 0.066 Uiso 1 1 calc R . .
C13 C 0.8331(8) 0.7618(8) 0.4850(8) 0.030(3) Uani 1 1 d . . .
C14 C 0.8279(9) 0.6987(10) 0.5916(9) 0.046(4) Uani 1 1 d . . .
H14A H 0.8357 0.6927 0.6488 0.055 Uiso 1 1 calc R . .
C15 C 0.7938(9) 0.6253(10) 0.5132(9) 0.044(4) Uani 1 1 d . . .
H15A H 0.7739 0.5608 0.5054 0.053 Uiso 1 1 calc R . .
C16 C 0.8905(8) 1.0572(9) 0.4248(8) 0.032(3) Uani 1 1 d . . .
C17 C 0.8261(10) 0.9630(9) 0.2824(8) 0.040(3) Uani 1 1 d . . .
H17A H 0.7977 0.9086 0.2319 0.048 Uiso 1 1 calc R . .
C18 C 0.8463(9) 1.0519(10) 0.2821(9) 0.042(4) Uani 1 1 d . . .
H18A H 0.8347 1.0713 0.2316 0.050 Uiso 1 1 calc R . .
C20 C 0.4781(10) 0.7727(10) 0.2564(9) 0.050(4) Uani 1 1 d . . .
H20A H 0.4133 0.7628 0.2235 0.060 Uiso 1 1 calc R . .
H20B H 0.4767 0.7407 0.3010 0.060 Uiso 1 1 calc R . .
C21 C 0.5276(11) 0.7289(9) 0.1926(9) 0.046(4) Uani 1 1 d . . .
C22 C 0.6251(11) 0.7513(11) 0.2131(9) 0.051(4) Uani 1 1 d . . .
H22A H 0.6618 0.7950 0.2689 0.061 Uiso 1 1 calc R . .
C23 C 0.6672(12) 0.7099(12) 0.1520(12) 0.064(5) Uani 1 1 d . . .
H23A H 0.7328 0.7257 0.1658 0.077 Uiso 1 1 calc R . .
C24 C 0.6119(15) 0.6427(12) 0.0670(12) 0.074(5) Uani 1 1 d . . .
H24A H 0.6410 0.6172 0.0237 0.088 Uiso 1 1 calc R . .
C25 C 0.5174(15) 0.6159(12) 0.0494(12) 0.077(5) Uani 1 1 d . . .
H25A H 0.4807 0.5669 -0.0032 0.093 Uiso 1 1 calc R . .
C26 C 0.4751(12) 0.6625(11) 0.1111(10) 0.059(4) Uani 1 1 d . . .
H26A H 0.4096 0.6481 0.0965 0.071 Uiso 1 1 calc R . .
C30 C 0.6649(11) 0.8453(10) 0.8277(10) 0.059(5) Uani 1 1 d . . .
H30A H 0.7069 0.9090 0.8461 0.070 Uiso 1 1 calc R . .
H30B H 0.7014 0.8051 0.8463 0.070 Uiso 1 1 calc R . .
C31 C 0.5873(12) 0.8473(11) 0.8739(9) 0.054(4) Uani 1 1 d . . .
C32 C 0.5921(16) 0.8146(14) 0.9454(12) 0.087(6) Uani 1 1 d . . .
H32A H 0.6404 0.7889 0.9637 0.105 Uiso 1 1 calc R . .
C33 C 0.525(2) 0.8208(16) 0.9884(15) 0.128(11) Uani 1 1 d . . .
H33A H 0.5266 0.7981 1.0370 0.154 Uiso 1 1 calc R . .
C34 C 0.4528(19) 0.8593(18) 0.9637(17) 0.122(9) Uani 1 1 d . . .
H34A H 0.4055 0.8621 0.9932 0.147 Uiso 1 1 calc R . .
C35 C 0.4549(19) 0.892(2) 0.8958(16) 0.126(10) Uani 1 1 d . . .
H35A H 0.4093 0.9215 0.8791 0.151 Uiso 1 1 calc R . .
C36 C 0.5181(15) 0.885(2) 0.8507(15) 0.124(10) Uani 1 1 d . . .
H36A H 0.5144 0.9065 0.8015 0.148 Uiso 1 1 calc R . .
C40 C 0.7437(10) 1.3451(9) 0.6572(9) 0.043(3) Uani 1 1 d . . .
H40A H 0.7236 1.3974 0.6905 0.052 Uiso 1 1 calc R . .
H40B H 0.6984 1.3152 0.5980 0.052 Uiso 1 1 calc R . .
C41 C 0.8388(9) 1.3844(9) 0.6453(8) 0.037(3) Uani 1 1 d . . .
C42 C 0.8600(10) 1.4687(10) 0.6314(10) 0.051(4) Uani 1 1 d . . .
H42A H 0.8176 1.5052 0.6353 0.061 Uiso 1 1 calc R . .
C43 C 0.9433(11) 1.5027(12) 0.6116(12) 0.072(5) Uani 1 1 d . . .
H43A H 0.9557 1.5607 0.6013 0.087 Uiso 1 1 calc R . .
C44 C 1.0067(11) 1.4513(11) 0.6071(11) 0.061(4) Uani 1 1 d . . .
H44A H 1.0617 1.4725 0.5917 0.073 Uiso 1 1 calc R . .
C45 C 0.9886(10) 1.3667(10) 0.6259(10) 0.051(4) Uani 1 1 d . . .
H45A H 1.0342 1.3338 0.6278 0.062 Uiso 1 1 calc R . .
C46 C 0.9035(9) 1.3305(9) 0.6418(9) 0.048(4) Uani 1 1 d . . .
H46A H 0.8898 1.2715 0.6499 0.058 Uiso 1 1 calc R . .
C50 C 0.9783(11) 1.0474(11) 0.8868(9) 0.053(4) Uani 1 1 d . . .
H50A H 0.9143 1.0058 0.8654 0.064 Uiso 1 1 calc R . .
H50B H 0.9847 1.0941 0.9445 0.064 Uiso 1 1 calc R . .
C51 C 1.0462(11) 0.9902(12) 0.8996(9) 0.054(4) Uani 1 1 d . . .
C52 C 1.1396(12) 1.0279(12) 0.9407(10) 0.067(5) Uani 1 1 d . . .
H52A H 1.1640 1.0938 0.9623 0.081 Uiso 1 1 calc R . .
C53 C 1.2006(13) 0.9735(14) 0.9521(10) 0.072(5) Uani 1 1 d . . .
H53A H 1.2649 1.0016 0.9795 0.087 Uiso 1 1 calc R . .
C54 C 1.1621(15) 0.8733(14) 0.9208(11) 0.074(6) Uani 1 1 d . . .
H54A H 1.2013 0.8342 0.9261 0.089 Uiso 1 1 calc R . .
C55 C 1.0683(15) 0.8352(13) 0.8831(12) 0.076(5) Uani 1 1 d . . .
H55A H 1.0429 0.7696 0.8657 0.091 Uiso 1 1 calc R . .
C56 C 1.0091(12) 0.8909(12) 0.8699(9) 0.056(4) Uani 1 1 d . . .
H56A H 0.9449 0.8629 0.8415 0.067 Uiso 1 1 calc R . .
C60 C 0.7578(9) 0.6175(10) 0.3510(9) 0.045(4) Uani 1 1 d . . .
H60A H 0.7849 0.5652 0.3331 0.055 Uiso 1 1 calc R . .
H60B H 0.7755 0.6612 0.3191 0.055 Uiso 1 1 calc R . .
C61 C 0.6511(9) 0.5797(8) 0.3251(9) 0.036(3) Uani 1 1 d . . .
C62 C 0.6053(11) 0.5070(10) 0.2426(9) 0.051(4) Uani 1 1 d . . .
H62A H 0.6408 0.4807 0.2065 0.061 Uiso 1 1 calc R . .
C63 C 0.5092(11) 0.4743(11) 0.2148(10) 0.058(5) Uani 1 1 d . . .
H63A H 0.4789 0.4240 0.1611 0.069 Uiso 1 1 calc R . .
C64 C 0.4583(11) 0.5162(11) 0.2662(10) 0.057(4) Uani 1 1 d . . .
H64A H 0.3926 0.4964 0.2457 0.069 Uiso 1 1 calc R . .
C65 C 0.5007(10) 0.5857(11) 0.3464(11) 0.059(4) Uani 1 1 d . . .
H65A H 0.4654 0.6119 0.3828 0.071 Uiso 1 1 calc R . .
C66 C 0.6007(10) 0.6178(10) 0.3736(10) 0.052(4) Uani 1 1 d . . .
H66A H 0.6311 0.6674 0.4277 0.062 Uiso 1 1 calc R . .
C70 C 0.9177(9) 1.2133(9) 0.3966(9) 0.043(3) Uani 1 1 d . . .
H70A H 0.9627 1.2315 0.3645 0.052 Uiso 1 1 calc R . .
H70B H 0.9493 1.2401 0.4609 0.052 Uiso 1 1 calc R . .
C71 C 0.8371(9) 1.2535(9) 0.3764(9) 0.039(3) Uani 1 1 d . . .
C72 C 0.7661(10) 1.2455(10) 0.4158(9) 0.047(4) Uani 1 1 d . . .
H72A H 0.7685 1.2147 0.4587 0.056 Uiso 1 1 calc R . .
C73 C 0.6904(11) 1.2803(11) 0.3960(12) 0.064(5) Uani 1 1 d . . .
H73A H 0.6417 1.2704 0.4231 0.077 Uiso 1 1 calc R . .
C74 C 0.6869(12) 1.3285(12) 0.3375(12) 0.067(5) Uani 1 1 d . . .
H74A H 0.6378 1.3555 0.3263 0.080 Uiso 1 1 calc R . .
C75 C 0.7567(14) 1.3375(12) 0.2944(14) 0.085(6) Uani 1 1 d . . .
H75A H 0.7523 1.3671 0.2507 0.101 Uiso 1 1 calc R . .
C76 C 0.8346(11) 1.3027(10) 0.3153(11) 0.059(4) Uani 1 1 d . . .
H76A H 0.8837 1.3124 0.2886 0.071 Uiso 1 1 calc R . .
P1 P 0.8173(4) 0.6407(3) -0.1230(4) 0.0732(15) Uani 1 1 d . . .
F1 F 0.869(2) 0.6401(11) -0.0372(12) 0.323(19) Uani 1 1 d . . .
F2 F 0.7289(12) 0.6424(11) -0.0977(14) 0.201(9) Uani 1 1 d . . .
F3 F 0.8488(8) 0.7528(7) -0.0814(9) 0.127(5) Uani 1 1 d . . .
F4 F 0.7882(10) 0.5325(8) -0.1609(9) 0.134(5) Uani 1 1 d . . .
F5 F 0.9009(11) 0.6438(13) -0.1668(18) 0.254(13) Uani 1 1 d . . .
F6 F 0.7706(14) 0.6422(13) -0.2094(10) 0.186(8) Uani 1 1 d . . .
O1S O 1.200(3) 1.631(3) 0.954(2) 0.141(12) Uiso 0.50 1 d P . .
C1S C 1.100(3) 1.576(3) 0.939(3) 0.099(13) Uiso 0.50 1 d PD . .
H1SA H 1.0931 1.5648 0.9944 0.119 Uiso 0.50 1 calc PR . .
H1SB H 1.0585 1.6128 0.9239 0.119 Uiso 0.50 1 calc PR . .
C2S C 1.078(2) 1.503(2) 0.882(2) 0.063(9) Uiso 0.50 1 d P . .
H2SA H 1.0347 1.5048 0.8289 0.076 Uiso 0.50 1 calc PR . .
H2SB H 1.0478 1.4531 0.9015 0.076 Uiso 0.50 1 calc PR . .
C3S C 1.160(3) 1.489(3) 0.862(3) 0.082(11) Uiso 0.50 1 d P . .
H3SA H 1.1686 1.4295 0.8699 0.099 Uiso 0.50 1 calc PR . .
H3SB H 1.1581 1.4854 0.8006 0.099 Uiso 0.50 1 calc PR . .
C4S C 1.223(3) 1.555(3) 0.914(3) 0.105(14) Uiso 0.50 1 d PD . .
H4SA H 1.2680 1.5728 0.8822 0.126 Uiso 0.50 1 calc PR . .
H4SB H 1.2550 1.5336 0.9608 0.126 Uiso 0.50 1 calc PR . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Au6 Tl1 Au1 149.82(2) . . ?
Au6 Tl1 Au4 73.247(17) . . ?
Au1 Tl1 Au4 99.58(2) . . ?
Au6 Tl1 Au5 71.875(17) . . ?
Au1 Tl1 Au5 134.57(2) . . ?
Au4 Tl1 Au5 70.893(17) . . ?
Au6 Tl1 Au2 121.92(2) . . ?
Au1 Tl1 Au2 72.332(17) . . ?
Au4 Tl1 Au2 161.76(2) . . ?
Au5 Tl1 Au2 102.72(2) . . ?
Au6 Tl1 Au3 87.844(19) . . ?
Au1 Tl1 Au3 71.624(17) . . ?
Au4 Tl1 Au3 123.74(2) . . ?
Au5 Tl1 Au3 150.93(2) . . ?
Au2 Tl1 Au3 70.119(17) . . ?
C7 Au1 N1 172.0(4) . . ?
C7 Au1 Tl1 88.9(3) . . ?
N1 Au1 Tl1 83.3(3) . . ?
C7 Au1 Au2 102.8(3) . 2_676 ?
N1 Au1 Au2 83.4(3) . 2_676 ?
Tl1 Au1 Au2 149.99(2) . 2_676 ?
C1 Au2 N3 173.7(5) . . ?
C1 Au2 Tl1 82.7(3) . . ?
N3 Au2 Tl1 91.1(3) . . ?
C1 Au2 Au1 77.1(3) . 2_676 ?
N3 Au2 Au1 107.0(3) . 2_676 ?
Tl1 Au2 Au1 136.97(2) . 2_676 ?
C4 Au3 N5 176.4(4) . . ?
C4 Au3 Tl1 90.3(4) . . ?
N5 Au3 Tl1 86.6(3) . . ?
C16 Au4 N7 171.5(5) . . ?
C16 Au4 Tl1 84.4(4) . . ?
N7 Au4 Tl1 87.3(3) . . ?
C16 Au4 Au5 100.7(4) . 2_776 ?
N7 Au4 Au5 86.0(3) . 2_776 ?
Tl1 Au4 Au5 153.68(2) . 2_776 ?
C13 Au5 N11 175.3(5) . . ?
C13 Au5 Tl1 90.5(4) . . ?
N11 Au5 Tl1 84.8(3) . . ?
C13 Au5 Au4 100.0(3) . 2_776 ?
N11 Au5 Au4 82.5(3) . 2_776 ?
Tl1 Au5 Au4 124.89(2) . 2_776 ?
C10 Au6 N9 173.8(4) . . ?
C10 Au6 Tl1 87.8(3) . . ?
N9 Au6 Tl1 89.0(3) . . ?
C1 N1 C2 107.6(11) . . ?
C1 N1 Au1 121.6(8) . . ?
C2 N1 Au1 130.5(9) . . ?
C1 N2 C3 107.4(11) . . ?
C1 N2 C20 126.7(11) . . ?
C3 N2 C20 125.8(11) . . ?
C4 N3 C5 108.2(10) . . ?
C4 N3 Au2 119.9(8) . . ?
C5 N3 Au2 131.6(9) . . ?
C4 N4 C6 112.1(11) . . ?
C4 N4 C30 124.0(12) . . ?
C6 N4 C30 123.6(12) . . ?
C7 N5 C8 107.0(11) . . ?
C7 N5 Au3 123.0(8) . . ?
C8 N5 Au3 130.0(9) . . ?
C7 N6 C9 107.8(11) . . ?
C7 N6 C40 127.1(10) . . ?
C9 N6 C40 124.9(12) . . ?
C10 N7 C11 108.7(11) . . ?
C10 N7 Au4 123.4(9) . . ?
C11 N7 Au4 127.9(10) . . ?
C10 N8 C12 107.7(11) . . ?
C10 N8 C50 125.0(12) . . ?
C12 N8 C50 126.8(12) . . ?
C14 N9 C13 107.3(10) . . ?
C14 N9 Au6 132.1(9) . . ?
C13 N9 Au6 120.4(8) . . ?
C13 N10 C15 111.0(10) . . ?
C13 N10 C60 123.0(11) . . ?
C15 N10 C60 125.9(11) . . ?
C16 N11 C17 107.0(10) . . ?
C16 N11 Au5 122.3(8) . . ?
C17 N11 Au5 130.7(8) . . ?
C16 N12 C18 109.2(10) . . ?
C16 N12 C70 128.1(11) . . ?
C18 N12 C70 122.6(10) . . ?
N1 C1 N2 108.8(10) . . ?
N1 C1 Au2 124.4(9) . . ?
N2 C1 Au2 126.7(9) . . ?
C3 C2 N1 109.6(12) . . ?
C2 C3 N2 106.6(11) . . ?
N4 C4 N3 105.6(11) . . ?
N4 C4 Au3 130.8(9) . . ?
N3 C4 Au3 123.6(9) . . ?
C6 C5 N3 109.2(12) . . ?
C5 C6 N4 104.9(12) . . ?
N6 C7 N5 109.8(10) . . ?
N6 C7 Au1 128.4(9) . . ?
N5 C7 Au1 121.8(9) . . ?
N5 C8 C9 109.8(12) . . ?
C8 C9 N6 105.5(12) . . ?
N7 C10 N8 108.6(12) . . ?
N7 C10 Au6 123.7(9) . . ?
N8 C10 Au6 127.5(9) . . ?
C12 C11 N7 107.9(13) . . ?
C11 C12 N8 107.1(12) . . ?
N10 C13 N9 106.1(10) . . ?
N10 C13 Au5 129.7(9) . . ?
N9 C13 Au5 123.5(8) . . ?
C15 C14 N9 110.7(12) . . ?
C14 C15 N10 104.6(12) . . ?
N12 C16 N11 108.5(10) . . ?
N12 C16 Au4 129.5(9) . . ?
N11 C16 Au4 121.8(9) . . ?
C18 C17 N11 108.0(11) . . ?
C17 C18 N12 107.2(11) . . ?
N2 C20 C21 113.7(11) . . ?
C26 C21 C22 118.8(14) . . ?
C26 C21 C20 118.8(14) . . ?
C22 C21 C20 122.3(13) . . ?
C23 C22 C21 120.1(14) . . ?
C22 C23 C24 120.4(16) . . ?
C25 C24 C23 119.6(17) . . ?
C24 C25 C26 119.1(17) . . ?
C21 C26 C25 121.7(16) . . ?
N4 C30 C31 111.3(13) . . ?
C36 C31 C32 119.4(18) . . ?
C36 C31 C30 122.1(15) . . ?
C32 C31 C30 118.4(16) . . ?
C33 C32 C31 118(2) . . ?
C32 C33 C34 123(2) . . ?
C35 C34 C33 116(2) . . ?
C36 C35 C34 123(2) . . ?
C35 C36 C31 121(2) . . ?
N6 C40 C41 114.1(11) . . ?
C42 C41 C46 119.2(13) . . ?
C42 C41 C40 120.4(12) . . ?
C46 C41 C40 120.2(12) . . ?
C41 C42 C43 121.9(14) . . ?
C44 C43 C42 119.9(15) . . ?
C43 C44 C45 119.3(15) . . ?
C46 C45 C44 120.8(14) . . ?
C45 C46 C41 118.8(13) . . ?
N8 C50 C51 111.7(12) . . ?
C52 C51 C56 118.3(15) . . ?
C52 C51 C50 124.4(15) . . ?
C56 C51 C50 117.3(14) . . ?
C51 C52 C53 123.2(16) . . ?
C52 C53 C54 117.8(17) . . ?
C55 C54 C53 119.4(16) . . ?
C54 C55 C56 121.6(17) . . ?
C55 C56 C51 119.6(16) . . ?
N10 C60 C61 110.6(11) . . ?
C66 C61 C62 119.1(14) . . ?
C66 C61 C60 122.1(12) . . ?
C62 C61 C60 118.6(13) . . ?
C63 C62 C61 120.5(15) . . ?
C64 C63 C62 119.1(14) . . ?
C65 C64 C63 121.4(15) . . ?
C64 C65 C66 118.0(15) . . ?
C61 C66 C65 121.8(14) . . ?
N12 C70 C71 112.4(10) . . ?
C72 C71 C76 117.8(13) . . ?
C72 C71 C70 123.0(12) . . ?
C76 C71 C70 119.2(13) . . ?
C71 C72 C73 123.4(14) . . ?
C74 C73 C72 119.8(16) . . ?
C73 C74 C75 119.2(16) . . ?
C74 C75 C76 120.9(16) . . ?
C71 C76 C75 118.8(15) . . ?
F6 P1 F1 176.7(18) . . ?
F6 P1 F2 87.7(12) . . ?
F1 P1 F2 95.5(16) . . ?
F6 P1 F4 89.0(9) . . ?
F1 P1 F4 91.4(8) . . ?
F2 P1 F4 92.5(9) . . ?
F6 P1 F5 80.7(12) . . ?
F1 P1 F5 96.0(16) . . ?
F2 P1 F5 168.2(14) . . ?
F4 P1 F5 89.6(9) . . ?
F6 P1 F3 92.4(9) . . ?
F1 P1 F3 87.2(8) . . ?
F2 P1 F3 87.5(8) . . ?
F4 P1 F3 178.6(8) . . ?
F5 P1 F3 90.5(9) . . ?
C4S O1S C1S 93(3) . . ?
C2S C1S O1S 113(4) . . ?
C2S C1S C4S 75(3) . . ?
O1S C1S C4S 40.3(18) . . ?
C2S C1S C3S 41(2) . . ?
O1S C1S C3S 73(2) . . ?
C4S C1S C3S 34.1(15) . . ?
C1S C2S C3S 106(4) . . ?
C4S C3S C2S 106(4) . . ?
C4S C3S C1S 73(3) . . ?
C2S C3S C1S 32.9(19) . . ?
C3S C4S O1S 117(4) . . ?
C3S C4S C1S 73(3) . . ?
O1S C4S C1S 47(2) . . ?
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
Tl1 Au6 2.9711(7) . ?
Tl1 Au1 2.9905(7) . ?
Tl1 Au4 3.0184(7) . ?
Tl1 Au5 3.0240(7) . ?
Tl1 Au2 3.0433(7) . ?
Tl1 Au3 3.0448(7) . ?
Au1 C7 2.031(12) . ?
Au1 N1 2.061(10) . ?
Au1 Au2 3.1089(7) 2_676 ?
Au2 C1 1.999(12) . ?
Au2 N3 2.047(9) . ?
Au2 Au1 3.1089(7) 2_676 ?
Au3 C4 1.967(13) . ?
Au3 N5 2.041(10) . ?
Au4 C16 2.014(11) . ?
Au4 N7 2.071(10) . ?
Au4 Au5 3.0658(7) 2_776 ?
Au5 C13 1.986(11) . ?
Au5 N11 2.033(10) . ?
Au5 Au4 3.0658(7) 2_776 ?
Au6 C10 2.007(14) . ?
Au6 N9 2.052(10) . ?
N1 C1 1.349(15) . ?
N1 C2 1.386(16) . ?
N2 C1 1.370(14) . ?
N2 C3 1.414(16) . ?
N2 C20 1.447(16) . ?
N3 C4 1.379(15) . ?
N3 C5 1.396(16) . ?
N4 C4 1.360(16) . ?
N4 C6 1.383(17) . ?
N4 C30 1.476(17) . ?
N5 C7 1.349(15) . ?
N5 C8 1.360(16) . ?
N6 C7 1.342(15) . ?
N6 C9 1.401(16) . ?
N6 C40 1.450(15) . ?
N7 C10 1.313(15) . ?
N7 C11 1.382(16) . ?
N8 C10 1.357(16) . ?
N8 C12 1.383(17) . ?
N8 C50 1.479(17) . ?
N9 C14 1.365(15) . ?
N9 C13 1.374(15) . ?
N10 C13 1.366(14) . ?
N10 C15 1.371(16) . ?
N10 C60 1.471(16) . ?
N11 C16 1.353(15) . ?
N11 C17 1.433(15) . ?
N12 C16 1.353(14) . ?
N12 C18 1.397(15) . ?
N12 C70 1.464(15) . ?
C2 C3 1.342(18) . ?
C5 C6 1.366(19) . ?
C8 C9 1.37(2) . ?
C11 C12 1.336(19) . ?
C14 C15 1.361(19) . ?
C17 C18 1.340(17) . ?
C20 C21 1.491(19) . ?
C21 C26 1.382(19) . ?
C21 C22 1.40(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.43(2) . ?
C24 C25 1.36(2) . ?
C25 C26 1.41(2) . ?
C30 C31 1.52(2) . ?
C31 C36 1.34(2) . ?
C31 C32 1.38(2) . ?
C32 C33 1.35(3) . ?
C33 C34 1.39(3) . ?
C34 C35 1.33(3) . ?
C35 C36 1.32(3) . ?
C40 C41 1.518(19) . ?
C41 C42 1.362(18) . ?
C41 C46 1.414(18) . ?
C42 C43 1.40(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.40(2) . ?
C45 C46 1.400(19) . ?
C50 C51 1.510(19) . ?
C51 C52 1.36(2) . ?
C51 C56 1.42(2) . ?
C52 C53 1.39(2) . ?
C53 C54 1.43(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.39(2) . ?
C60 C61 1.532(18) . ?
C61 C66 1.311(19) . ?
C61 C62 1.412(17) . ?
C62 C63 1.38(2) . ?
C63 C64 1.37(2) . ?
C64 C65 1.36(2) . ?
C65 C66 1.430(19) . ?
C70 C71 1.503(17) . ?
C71 C72 1.361(19) . ?
C71 C76 1.399(19) . ?
C72 C73 1.385(19) . ?
C73 C74 1.35(2) . ?
C74 C75 1.39(2) . ?
C75 C76 1.42(2) . ?
P1 F6 1.444(13) . ?
P1 F1 1.455(14) . ?
P1 F2 1.485(14) . ?
P1 F4 1.538(11) . ?
P1 F5 1.57(2) . ?
P1 F3 1.594(11) . ?
O1S C4S 1.33(4) . ?
O1S C1S 1.50(5) . ?
C1S C2S 1.16(4) . ?
C1S C4S 2.05(4) . ?
C1S C3S 2.05(6) . ?
C2S C3S 1.39(4) . ?
C3S C4S 1.20(5) . ?
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
Au6 Tl1 Au1 C7 1.1(4) . . . . ?
Au4 Tl1 Au1 C7 -71.9(4) . . . . ?
Au5 Tl1 Au1 C7 -144.5(4) . . . . ?
Au2 Tl1 Au1 C7 124.9(4) . . . . ?
Au3 Tl1 Au1 C7 50.6(4) . . . . ?
Au6 Tl1 Au1 N1 -177.2(3) . . . . ?
Au4 Tl1 Au1 N1 109.7(3) . . . . ?
Au5 Tl1 Au1 N1 37.2(3) . . . . ?
Au2 Tl1 Au1 N1 -53.5(3) . . . . ?
Au3 Tl1 Au1 N1 -127.8(3) . . . . ?
Au6 Tl1 Au1 Au2 -113.01(5) . . . 2_676 ?
Au4 Tl1 Au1 Au2 173.93(4) . . . 2_676 ?
Au5 Tl1 Au1 Au2 101.37(5) . . . 2_676 ?
Au2 Tl1 Au1 Au2 10.76(5) . . . 2_676 ?
Au3 Tl1 Au1 Au2 -63.56(4) . . . 2_676 ?
Au6 Tl1 Au2 C1 -155.3(4) . . . . ?
Au1 Tl1 Au2 C1 54.2(4) . . . . ?
Au4 Tl1 Au2 C1 -11.6(4) . . . . ?
Au5 Tl1 Au2 C1 -78.9(4) . . . . ?
Au3 Tl1 Au2 C1 130.5(4) . . . . ?
Au6 Tl1 Au2 N3 25.9(3) . . . . ?
Au1 Tl1 Au2 N3 -124.6(3) . . . . ?
Au4 Tl1 Au2 N3 169.6(3) . . . . ?
Au5 Tl1 Au2 N3 102.3(3) . . . . ?
Au3 Tl1 Au2 N3 -48.3(3) . . . . ?
Au6 Tl1 Au2 Au1 142.64(3) . . . 2_676 ?
Au1 Tl1 Au2 Au1 -7.87(3) . . . 2_676 ?
Au4 Tl1 Au2 Au1 -73.74(8) . . . 2_676 ?
Au5 Tl1 Au2 Au1 -140.96(3) . . . 2_676 ?
Au3 Tl1 Au2 Au1 68.44(3) . . . 2_676 ?
Au6 Tl1 Au3 C4 -75.1(4) . . . . ?
Au1 Tl1 Au3 C4 127.4(4) . . . . ?
Au4 Tl1 Au3 C4 -143.2(4) . . . . ?
Au5 Tl1 Au3 C4 -30.2(4) . . . . ?
Au2 Tl1 Au3 C4 50.1(4) . . . . ?
Au6 Tl1 Au3 N5 106.6(3) . . . . ?
Au1 Tl1 Au3 N5 -50.9(3) . . . . ?
Au4 Tl1 Au3 N5 38.5(3) . . . . ?
Au5 Tl1 Au3 N5 151.5(3) . . . . ?
Au2 Tl1 Au3 N5 -128.2(3) . . . . ?
Au6 Tl1 Au4 C16 130.7(3) . . . . ?
Au1 Tl1 Au4 C16 -79.4(3) . . . . ?
Au5 Tl1 Au4 C16 54.6(3) . . . . ?
Au2 Tl1 Au4 C16 -17.5(3) . . . . ?
Au3 Tl1 Au4 C16 -153.6(3) . . . . ?
Au6 Tl1 Au4 N7 -47.5(3) . . . . ?
Au1 Tl1 Au4 N7 102.4(3) . . . . ?
Au5 Tl1 Au4 N7 -123.6(3) . . . . ?
Au2 Tl1 Au4 N7 164.2(3) . . . . ?
Au3 Tl1 Au4 N7 28.1(3) . . . . ?
Au6 Tl1 Au4 Au5 27.82(5) . . . 2_776 ?
Au1 Tl1 Au4 Au5 177.67(4) . . . 2_776 ?
Au5 Tl1 Au4 Au5 -48.32(5) . . . 2_776 ?
Au2 Tl1 Au4 Au5 -120.46(7) . . . 2_776 ?
Au3 Tl1 Au4 Au5 103.44(5) . . . 2_776 ?
Au6 Tl1 Au5 C13 48.4(3) . . . . ?
Au1 Tl1 Au5 C13 -149.0(3) . . . . ?
Au4 Tl1 Au5 C13 126.4(3) . . . . ?
Au2 Tl1 Au5 C13 -71.4(3) . . . . ?
Au3 Tl1 Au5 C13 0.5(3) . . . . ?
Au6 Tl1 Au5 N11 -131.3(3) . . . . ?
Au1 Tl1 Au5 N11 31.3(3) . . . . ?
Au4 Tl1 Au5 N11 -53.3(3) . . . . ?
Au2 Tl1 Au5 N11 108.9(3) . . . . ?
Au3 Tl1 Au5 N11 -179.2(3) . . . . ?
Au6 Tl1 Au5 Au4 -54.21(3) . . . 2_776 ?
Au1 Tl1 Au5 Au4 108.41(3) . . . 2_776 ?
Au4 Tl1 Au5 Au4 23.81(3) . . . 2_776 ?
Au2 Tl1 Au5 Au4 -173.97(2) . . . 2_776 ?
Au3 Tl1 Au5 Au4 -102.12(5) . . . 2_776 ?
Au1 Tl1 Au6 C10 -30.2(4) . . . . ?
Au4 Tl1 Au6 C10 49.9(4) . . . . ?
Au5 Tl1 Au6 C10 124.8(4) . . . . ?
Au2 Tl1 Au6 C10 -141.3(4) . . . . ?
Au3 Tl1 Au6 C10 -76.4(4) . . . . ?
Au1 Tl1 Au6 N9 155.2(3) . . . . ?
Au4 Tl1 Au6 N9 -124.7(3) . . . . ?
Au5 Tl1 Au6 N9 -49.9(3) . . . . ?
Au2 Tl1 Au6 N9 44.1(3) . . . . ?
Au3 Tl1 Au6 N9 109.0(3) . . . . ?
C7 Au1 N1 C1 39(4) . . . . ?
Tl1 Au1 N1 C1 51.1(10) . . . . ?
Au2 Au1 N1 C1 -101.9(10) 2_676 . . . ?
C7 Au1 N1 C2 -134(3) . . . . ?
Tl1 Au1 N1 C2 -122.4(12) . . . . ?
Au2 Au1 N1 C2 84.6(11) 2_676 . . . ?
C1 Au2 N3 C4 32(5) . . . . ?
Tl1 Au2 N3 C4 43.2(9) . . . . ?
Au1 Au2 N3 C4 -97.2(9) 2_676 . . . ?
C1 Au2 N3 C5 -141(4) . . . . ?
Tl1 Au2 N3 C5 -129.7(11) . . . . ?
Au1 Au2 N3 C5 89.9(11) 2_676 . . . ?
C4 Au3 N5 C7 22(8) . . . . ?
Tl1 Au3 N5 C7 50.0(10) . . . . ?
C4 Au3 N5 C8 -159(7) . . . . ?
Tl1 Au3 N5 C8 -131.1(13) . . . . ?
C16 Au4 N7 C10 30(4) . . . . ?
Tl1 Au4 N7 C10 41.8(10) . . . . ?
Au5 Au4 N7 C10 -112.8(11) 2_776 . . . ?
C16 Au4 N7 C11 -149(3) . . . . ?
Tl1 Au4 N7 C11 -136.8(12) . . . . ?
Au5 Au4 N7 C11 68.7(11) 2_776 . . . ?
C10 Au6 N9 C14 167(4) . . . . ?
Tl1 Au6 N9 C14 -133.7(12) . . . . ?
C10 Au6 N9 C13 -7(5) . . . . ?
Tl1 Au6 N9 C13 52.4(9) . . . . ?
C13 Au5 N11 C16 45(6) . . . . ?
Tl1 Au5 N11 C16 48.6(9) . . . . ?
Au4 Au5 N11 C16 -77.6(9) 2_776 . . . ?
C13 Au5 N11 C17 -132(5) . . . . ?
Tl1 Au5 N11 C17 -128.6(11) . . . . ?
Au4 Au5 N11 C17 105.2(11) 2_776 . . . ?
C2 N1 C1 N2 -1.6(14) . . . . ?
Au1 N1 C1 N2 -176.4(8) . . . . ?
C2 N1 C1 Au2 175.6(9) . . . . ?
Au1 N1 C1 Au2 0.8(15) . . . . ?
C3 N2 C1 N1 0.3(14) . . . . ?
C20 N2 C1 N1 -176.9(12) . . . . ?
C3 N2 C1 Au2 -176.8(9) . . . . ?
C20 N2 C1 Au2 6.1(18) . . . . ?
N3 Au2 C1 N1 -40(5) . . . . ?
Tl1 Au2 C1 N1 -50.9(10) . . . . ?
Au1 Au2 C1 N1 90.8(10) 2_676 . . . ?
N3 Au2 C1 N2 137(4) . . . . ?
Tl1 Au2 C1 N2 125.7(11) . . . . ?
Au1 Au2 C1 N2 -92.6(10) 2_676 . . . ?
C1 N1 C2 C3 2.3(15) . . . . ?
Au1 N1 C2 C3 176.5(10) . . . . ?
N1 C2 C3 N2 -2.1(15) . . . . ?
C1 N2 C3 C2 1.1(15) . . . . ?
C20 N2 C3 C2 178.4(12) . . . . ?
C6 N4 C4 N3 1.0(16) . . . . ?
C30 N4 C4 N3 -172.6(13) . . . . ?
C6 N4 C4 Au3 178.5(11) . . . . ?
C30 N4 C4 Au3 5(2) . . . . ?
C5 N3 C4 N4 -2.2(14) . . . . ?
Au2 N3 C4 N4 -176.6(8) . . . . ?
C5 N3 C4 Au3 180.0(9) . . . . ?
Au2 N3 C4 Au3 5.6(14) . . . . ?
N5 Au3 C4 N4 160(7) . . . . ?
Tl1 Au3 C4 N4 132.1(13) . . . . ?
N5 Au3 C4 N3 -22(9) . . . . ?
Tl1 Au3 C4 N3 -50.7(11) . . . . ?
C4 N3 C5 C6 2.8(16) . . . . ?
Au2 N3 C5 C6 176.3(10) . . . . ?
N3 C5 C6 N4 -2.1(16) . . . . ?
C4 N4 C6 C5 0.7(17) . . . . ?
C30 N4 C6 C5 174.3(13) . . . . ?
C9 N6 C7 N5 2.3(15) . . . . ?
C40 N6 C7 N5 177.8(12) . . . . ?
C9 N6 C7 Au1 -177.9(10) . . . . ?
C40 N6 C7 Au1 -2.5(19) . . . . ?
C8 N5 C7 N6 -3.1(15) . . . . ?
Au3 N5 C7 N6 176.0(8) . . . . ?
C8 N5 C7 Au1 177.2(10) . . . . ?
Au3 N5 C7 Au1 -3.7(14) . . . . ?
N1 Au1 C7 N6 146(3) . . . . ?
Tl1 Au1 C7 N6 134.2(11) . . . . ?
Au2 Au1 C7 N6 -73.7(11) 2_676 . . . ?
N1 Au1 C7 N5 -34(4) . . . . ?
Tl1 Au1 C7 N5 -46.1(10) . . . . ?
Au2 Au1 C7 N5 106.0(10) 2_676 . . . ?
C7 N5 C8 C9 2.7(17) . . . . ?
Au3 N5 C8 C9 -176.4(10) . . . . ?
N5 C8 C9 N6 -1.2(18) . . . . ?
C7 N6 C9 C8 -0.7(17) . . . . ?
C40 N6 C9 C8 -176.3(13) . . . . ?
C11 N7 C10 N8 0.7(16) . . . . ?
Au4 N7 C10 N8 -178.1(8) . . . . ?
C11 N7 C10 Au6 -174.9(9) . . . . ?
Au4 N7 C10 Au6 6.3(16) . . . . ?
C12 N8 C10 N7 0.6(16) . . . . ?
C50 N8 C10 N7 173.4(12) . . . . ?
C12 N8 C10 Au6 175.9(10) . . . . ?
C50 N8 C10 Au6 -11(2) . . . . ?
N9 Au6 C10 N7 8(5) . . . . ?
Tl1 Au6 C10 N7 -51.1(11) . . . . ?
N9 Au6 C10 N8 -167(4) . . . . ?
Tl1 Au6 C10 N8 134.1(12) . . . . ?
C10 N7 C11 C12 -1.8(17) . . . . ?
Au4 N7 C11 C12 176.9(10) . . . . ?
N7 C11 C12 N8 2.1(17) . . . . ?
C10 N8 C12 C11 -1.7(17) . . . . ?
C50 N8 C12 C11 -174.4(14) . . . . ?
C15 N10 C13 N9 -5.0(14) . . . . ?
C60 N10 C13 N9 172.6(11) . . . . ?
C15 N10 C13 Au5 -175.6(9) . . . . ?
C60 N10 C13 Au5 1.9(18) . . . . ?
C14 N9 C13 N10 5.0(14) . . . . ?
Au6 N9 C13 N10 -179.7(7) . . . . ?
C14 N9 C13 Au5 176.4(9) . . . . ?
Au6 N9 C13 Au5 -8.4(14) . . . . ?
N11 Au5 C13 N10 133(5) . . . . ?
Tl1 Au5 C13 N10 129.2(11) . . . . ?
Au4 Au5 C13 N10 -105.2(11) 2_776 . . . ?
N11 Au5 C13 N9 -37(6) . . . . ?
Tl1 Au5 C13 N9 -40.0(10) . . . . ?
Au4 Au5 C13 N9 85.6(10) 2_776 . . . ?
C13 N9 C14 C15 -3.4(16) . . . . ?
Au6 N9 C14 C15 -177.9(9) . . . . ?
N9 C14 C15 N10 0.4(16) . . . . ?
C13 N10 C15 C14 2.9(15) . . . . ?
C60 N10 C15 C14 -174.6(12) . . . . ?
C18 N12 C16 N11 2.5(14) . . . . ?
C70 N12 C16 N11 179.6(11) . . . . ?
C18 N12 C16 Au4 178.3(9) . . . . ?
C70 N12 C16 Au4 -4.6(18) . . . . ?
C17 N11 C16 N12 -2.4(14) . . . . ?
Au5 N11 C16 N12 179.8(8) . . . . ?
C17 N11 C16 Au4 -178.6(9) . . . . ?
Au5 N11 C16 Au4 3.6(14) . . . . ?
N7 Au4 C16 N12 143(3) . . . . ?
Tl1 Au4 C16 N12 131.2(11) . . . . ?
Au5 Au4 C16 N12 -74.9(11) 2_776 . . . ?
N7 Au4 C16 N11 -41(4) . . . . ?
Tl1 Au4 C16 N11 -53.5(10) . . . . ?
Au5 Au4 C16 N11 100.4(10) 2_776 . . . ?
C16 N11 C17 C18 1.5(15) . . . . ?
Au5 N11 C17 C18 179.0(9) . . . . ?
N11 C17 C18 N12 0.0(15) . . . . ?
C16 N12 C18 C17 -1.5(15) . . . . ?
C70 N12 C18 C17 -178.8(11) . . . . ?
C1 N2 C20 C21 -124.6(14) . . . . ?
C3 N2 C20 C21 58.7(18) . . . . ?
N2 C20 C21 C26 -139.8(13) . . . . ?
N2 C20 C21 C22 41.5(19) . . . . ?
C26 C21 C22 C23 2(2) . . . . ?
C20 C21 C22 C23 -179.4(14) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 -4(3) . . . . ?
C23 C24 C25 C26 7(3) . . . . ?
C22 C21 C26 C25 1(2) . . . . ?
C20 C21 C26 C25 -177.5(15) . . . . ?
C24 C25 C26 C21 -6(3) . . . . ?
C4 N4 C30 C31 99.5(16) . . . . ?
C6 N4 C30 C31 -73.3(18) . . . . ?
N4 C30 C31 C36 -49(2) . . . . ?
N4 C30 C31 C32 135.4(16) . . . . ?
C36 C31 C32 C33 1(3) . . . . ?
C30 C31 C32 C33 177(2) . . . . ?
C31 C32 C33 C34 -1(4) . . . . ?
C32 C33 C34 C35 -1(4) . . . . ?
C33 C34 C35 C36 3(5) . . . . ?
C34 C35 C36 C31 -3(5) . . . . ?
C32 C31 C36 C35 1(4) . . . . ?
C30 C31 C36 C35 -175(2) . . . . ?
C7 N6 C40 C41 -104.0(15) . . . . ?
C9 N6 C40 C41 70.8(17) . . . . ?
N6 C40 C41 C42 -157.7(12) . . . . ?
N6 C40 C41 C46 27.1(18) . . . . ?
C46 C41 C42 C43 2(2) . . . . ?
C40 C41 C42 C43 -173.7(15) . . . . ?
C41 C42 C43 C44 -1(3) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
C43 C44 C45 C46 5(2) . . . . ?
C44 C45 C46 C41 -5(2) . . . . ?
C42 C41 C46 C45 1(2) . . . . ?
C40 C41 C46 C45 176.6(13) . . . . ?
C10 N8 C50 C51 81.8(17) . . . . ?
C12 N8 C50 C51 -106.8(16) . . . . ?
N8 C50 C51 C52 68.8(18) . . . . ?
N8 C50 C51 C56 -113.8(14) . . . . ?
C56 C51 C52 C53 2(2) . . . . ?
C50 C51 C52 C53 179.6(14) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C56 3(3) . . . . ?
C54 C55 C56 C51 -3(2) . . . . ?
C52 C51 C56 C55 0(2) . . . . ?
C50 C51 C56 C55 -177.7(14) . . . . ?
C13 N10 C60 C61 -110.0(13) . . . . ?
C15 N10 C60 C61 67.2(16) . . . . ?
N10 C60 C61 C66 25.4(18) . . . . ?
N10 C60 C61 C62 -160.2(11) . . . . ?
C66 C61 C62 C63 -2(2) . . . . ?
C60 C61 C62 C63 -176.7(13) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
C62 C63 C64 C65 -4(2) . . . . ?
C63 C64 C65 C66 3(2) . . . . ?
C62 C61 C66 C65 2(2) . . . . ?
C60 C61 C66 C65 176.2(13) . . . . ?
C64 C65 C66 C61 -2(2) . . . . ?
C16 N12 C70 C71 -113.4(14) . . . . ?
C18 N12 C70 C71 63.4(16) . . . . ?
N12 C70 C71 C72 63.2(18) . . . . ?
N12 C70 C71 C76 -117.6(14) . . . . ?
C76 C71 C72 C73 2(2) . . . . ?
C70 C71 C72 C73 -178.3(14) . . . . ?
C71 C72 C73 C74 -3(3) . . . . ?
C72 C73 C74 C75 4(3) . . . . ?
C73 C74 C75 C76 -4(3) . . . . ?
C72 C71 C76 C75 -3(2) . . . . ?
C70 C71 C76 C75 177.8(14) . . . . ?
C74 C75 C76 C71 4(3) . . . . ?
C4S O1S C1S C2S -20(5) . . . . ?
C4S O1S C1S C3S -12(3) . . . . ?
O1S C1S C2S C3S 12(5) . . . . ?
C4S C1S C2S C3S -1(3) . . . . ?
C1S C2S C3S C4S 2(5) . . . . ?
C2S C1S C3S C4S -178(5) . . . . ?
O1S C1S C3S C4S 14(3) . . . . ?
O1S C1S C3S C2S -169(5) . . . . ?
C4S C1S C3S C2S 178(5) . . . . ?
C2S C3S C4S O1S -18(6) . . . . ?
C1S C3S C4S O1S -17(4) . . . . ?
C2S C3S C4S C1S -1(3) . . . . ?
C1S O1S C4S C3S 22(5) . . . . ?
C2S C1S C4S C3S 2(4) . . . . ?
O1S C1S C4S C3S -159(5) . . . . ?
C2S C1S C4S O1S 161(5) . . . . ?
C3S C1S C4S O1S 159(5) . . . . ?
