#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/65/4116572.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_4116572
loop_
_publ_author_name
'Vincent J. Catalano'
'Byron L. Bennett'
'Heidi M. Kar'
'Bruce C. Noll'
_publ_section_title
;
 Synthesis and Characterization of Trigonal Gold(I) Cage Complexes:
 Luminescent Metallocryptates Encapsulating Tl(I) and Na+ Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10235
_journal_page_last               10236
_journal_paper_doi               10.1021/ja991982e
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C128 H78 Au2 Cl5.5 N6 O12 P6 Tl'
_chemical_formula_weight         2871.06
_chemical_name_common            1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.0130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1764(7)
_cell_length_b                   24.2486(9)
_cell_length_c                   26.3578(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.5
_cell_volume                     11403.3(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens Smart'
_diffrn_measurement_method       'ω 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  0.1310
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            84672
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    4.256
_exptl_absorpt_correction_T_max  .71
_exptl_absorpt_correction_T_min  .54
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             5626
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1473
_refine_ls_number_reflns         26165
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                13948
_reflns_number_total             26165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja991982e_1.cif
_cod_data_source_block           bc283
_cod_original_formula_sum        'C128 H78 Au2 Cl5.50 N6 O12 P6 Tl'
_cod_database_code               4116572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 1.084143(19) 0.861510(13) 0.351619(14) 0.02176(9) Uani 1 1 d . . .
Au2 Au 1.164130(19) 0.661834(13) 0.472158(14) 0.02150(9) Uani 1 1 d . . .
Tl1 Tl 1.12900(2) 0.764648(16) 0.415717(17) 0.03827(12) Uani 1 1 d . . .
P1 P 1.17587(14) 0.91606(9) 0.40656(10) 0.0254(6) Uani 1 1 d . . .
P2 P 1.05451(13) 0.66218(9) 0.50834(10) 0.0249(5) Uani 1 1 d . . .
P3 P 0.95823(13) 0.85941(9) 0.36486(9) 0.0217(5) Uani 1 1 d . . .
P4 P 1.17733(13) 0.60920(9) 0.39834(9) 0.0198(5) Uani 1 1 d . . .
P5 P 1.11504(13) 0.82218(9) 0.27564(9) 0.0240(6) Uani 1 1 d . . .
P6 P 1.27425(14) 0.69997(10) 0.52373(9) 0.0260(6) Uani 1 1 d . . .
N1 N 1.1298(4) 0.8697(3) 0.4879(3) 0.0244(17) Uani 1 1 d . . .
N2 N 1.0752(4) 0.7715(3) 0.5246(3) 0.0233(17) Uani 1 1 d . . .
N3 N 0.9583(4) 0.7500(3) 0.3449(3) 0.0209(17) Uani 1 1 d . . .
N4 N 1.0469(4) 0.6555(3) 0.3523(3) 0.0172(16) Uani 1 1 d . . .
N5 N 1.2400(4) 0.7824(3) 0.3367(3) 0.0223(17) Uani 1 1 d . . .
N6 N 1.3035(4) 0.7429(3) 0.4358(3) 0.0217(17) Uani 1 1 d . . .
Cl1 Cl 1.19376(19) 1.27684(12) 0.38562(11) 0.0539(8) Uani 1 1 d D . .
O1 O 1.1821(7) 1.2260(3) 0.3604(4) 0.105(4) Uani 1 1 d D . .
O2 O 1.2622(5) 1.3013(4) 0.3801(3) 0.077(3) Uani 1 1 d D . .
O3 O 1.1361(5) 1.3135(4) 0.3617(3) 0.086(3) Uani 1 1 d D . .
O4 O 1.1916(5) 1.2710(3) 0.4395(3) 0.071(3) Uani 1 1 d D . .
Cl2 Cl 0.6136(2) 1.0020(2) 0.37125(16) 0.0880(13) Uani 1 1 d . . .
O5 O 0.6146(4) 1.0081(4) 0.3185(4) 0.089(3) Uani 1 1 d . . .
O6 O 0.6874(5) 0.9935(6) 0.3990(4) 0.137(5) Uani 1 1 d . . .
O7 O 0.5800(8) 1.0502(8) 0.3893(7) 0.204(8) Uani 1 1 d . . .
O8 O 0.5683(6) 0.9565(5) 0.3791(5) 0.136(5) Uani 1 1 d . . .
Cl3 Cl 1.1013(10) 0.8817(6) 0.8044(6) 0.166(7) Uani 0.511(10) 1 d PD . .
O9 O 1.1312(17) 0.8507(11) 0.7640(10) 0.235(12) Uani 0.511(10) 1 d PDU . .
O10 O 1.1569(10) 0.9146(10) 0.8280(8) 0.137(5) Uani 0.511(10) 1 d PDU . .
O11 O 1.0397(10) 0.9020(11) 0.7672(9) 0.138(5) Uani 0.511(10) 1 d PDU . .
O12 O 1.0689(11) 0.8397(11) 0.8318(8) 0.138(5) Uani 0.511(10) 1 d PDU . .
Cl3A Cl 1.1000(3) 0.8493(4) 0.7830(3) 0.054(2) Uani 0.489(10) 1 d PD . 3
O9A O 1.1423(17) 0.8476(15) 0.7434(10) 0.235(12) Uani 0.489(10) 1 d PDU . 3
O10A O 1.0922(16) 0.8982(10) 0.8108(12) 0.137(5) Uani 0.489(10) 1 d PDU . 3
O11A O 1.0251(9) 0.8500(12) 0.7541(8) 0.138(5) Uani 0.489(10) 1 d PDU . 3
O12A O 1.1090(12) 0.8052(9) 0.8184(8) 0.138(5) Uani 0.489(10) 1 d PDU . 3
C1 C 1.1578(5) 0.9163(4) 0.4733(4) 0.027(2) Uani 1 1 d . . .
C2 C 1.1715(5) 0.9628(4) 0.5040(4) 0.030(2) Uani 1 1 d . . .
H2A H 1.1930 0.9939 0.4922 0.035 Uiso 1 1 calc R . .
C3 C 1.1530(5) 0.9626(4) 0.5514(4) 0.032(2) Uani 1 1 d . . .
H3A H 1.1625 0.9935 0.5725 0.038 Uiso 1 1 calc R . .
C4 C 1.1196(5) 0.9158(3) 0.5686(3) 0.027(2) Uani 1 1 d . . .
C5 C 1.1108(5) 0.8689(3) 0.5349(3) 0.022(2) Uani 1 1 d . . .
C6 C 1.0780(5) 0.8189(3) 0.5529(3) 0.023(2) Uani 1 1 d . . .
C7 C 1.0516(5) 0.8208(4) 0.5999(3) 0.027(2) Uani 1 1 d . . .
C8 C 1.0167(5) 0.7743(4) 0.6158(4) 0.035(2) Uani 1 1 d . . .
H8A H 0.9962 0.7754 0.6456 0.042 Uiso 1 1 calc R . .
C9 C 1.0133(5) 0.7270(4) 0.5871(4) 0.031(2) Uani 1 1 d . . .
H9A H 0.9896 0.6957 0.5965 0.037 Uiso 1 1 calc R . .
C10 C 1.0466(5) 0.7270(3) 0.5429(3) 0.026(2) Uani 1 1 d . . .
C11 C 1.0948(6) 0.9139(4) 0.6166(4) 0.040(3) Uani 1 1 d . . .
H11A H 1.1023 0.9445 0.6383 0.048 Uiso 1 1 calc R . .
C12 C 1.0611(5) 0.8694(4) 0.6312(4) 0.030(2) Uani 1 1 d . . .
H12A H 1.0436 0.8699 0.6622 0.036 Uiso 1 1 calc R . .
C13 C 0.9128(5) 0.7940(3) 0.3415(3) 0.022(2) Uani 1 1 d . . .
C14 C 0.8356(5) 0.7916(4) 0.3209(4) 0.033(2) Uani 1 1 d . . .
H14A H 0.8053 0.8225 0.3208 0.040 Uiso 1 1 calc R . .
C15 C 0.8063(5) 0.7424(4) 0.3009(4) 0.034(2) Uani 1 1 d . . .
H15A H 0.7553 0.7394 0.2873 0.040 Uiso 1 1 calc R . .
C16 C 0.8525(5) 0.6973(3) 0.3010(3) 0.022(2) Uani 1 1 d . . .
C17 C 0.9275(5) 0.7022(3) 0.3232(3) 0.022(2) Uani 1 1 d . . .
C18 C 0.9770(5) 0.6543(3) 0.3232(3) 0.021(2) Uani 1 1 d . . .
C19 C 0.9488(5) 0.6081(3) 0.2931(3) 0.022(2) Uani 1 1 d . . .
C20 C 0.9965(5) 0.5648(3) 0.2893(3) 0.025(2) Uani 1 1 d . . .
H20A H 0.9807 0.5353 0.2673 0.030 Uiso 1 1 calc R . .
C21 C 1.0676(5) 0.5658(3) 0.3184(3) 0.025(2) Uani 1 1 d . . .
H21A H 1.1007 0.5371 0.3163 0.030 Uiso 1 1 calc R . .
C22 C 1.0896(5) 0.6101(3) 0.3509(3) 0.0200(19) Uani 1 1 d . . .
C23 C 0.8244(5) 0.6480(4) 0.2746(3) 0.026(2) Uani 1 1 d . . .
H23A H 0.7734 0.6446 0.2611 0.031 Uiso 1 1 calc R . .
C24 C 0.8709(5) 0.6066(3) 0.2693(3) 0.026(2) Uani 1 1 d . . .
H24A H 0.8524 0.5760 0.2497 0.032 Uiso 1 1 calc R . .
C25 C 1.2123(5) 0.7987(3) 0.2884(4) 0.026(2) Uani 1 1 d . . .
C26 C 1.2553(5) 0.8007(4) 0.2490(4) 0.028(2) Uani 1 1 d . . .
H26A H 1.2329 0.8101 0.2154 0.034 Uiso 1 1 calc R . .
C27 C 1.3296(5) 0.7888(4) 0.2607(4) 0.034(2) Uani 1 1 d . . .
H27A H 1.3585 0.7894 0.2352 0.040 Uiso 1 1 calc R . .
C28 C 1.3619(5) 0.7757(4) 0.3114(4) 0.031(2) Uani 1 1 d . . .
C29 C 1.3148(5) 0.7711(3) 0.3490(4) 0.024(2) Uani 1 1 d . . .
C30 C 1.3487(5) 0.7551(3) 0.4015(4) 0.028(2) Uani 1 1 d . . .
C31 C 1.4272(6) 0.7515(4) 0.4145(4) 0.036(3) Uani 1 1 d . . .
C32 C 1.4595(5) 0.7384(4) 0.4651(5) 0.048(3) Uani 1 1 d . . .
H32A H 1.5114 0.7381 0.4753 0.057 Uiso 1 1 calc R . .
C33 C 1.4151(5) 0.7258(4) 0.5002(4) 0.038(3) Uani 1 1 d . . .
H33A H 1.4359 0.7170 0.5342 0.046 Uiso 1 1 calc R . .
C34 C 1.3369(5) 0.7269(4) 0.4828(4) 0.028(2) Uani 1 1 d . . .
C35 C 1.4408(6) 0.7679(4) 0.3268(5) 0.045(3) Uani 1 1 d . . .
H35A H 1.4711 0.7698 0.3021 0.054 Uiso 1 1 calc R . .
C36 C 1.4725(6) 0.7578(4) 0.3768(5) 0.054(3) Uani 1 1 d . . .
H36A H 1.5244 0.7550 0.3864 0.064 Uiso 1 1 calc R . .
C37 C 1.1644(5) 0.9872(3) 0.3835(3) 0.026(2) Uani 1 1 d . . .
C38 C 1.0965(6) 1.0035(4) 0.3554(4) 0.033(2) Uani 1 1 d . . .
H38A H 1.0568 0.9786 0.3508 0.039 Uiso 1 1 calc R . .
C39 C 1.0844(6) 1.0560(4) 0.3335(4) 0.039(3) Uani 1 1 d . . .
H39A H 1.0383 1.0656 0.3136 0.046 Uiso 1 1 calc R . .
C40 C 1.1438(7) 1.0937(4) 0.3425(4) 0.041(3) Uani 1 1 d . . .
H40A H 1.1373 1.1289 0.3284 0.049 Uiso 1 1 calc R . .
C41 C 1.2121(6) 1.0787(4) 0.3721(4) 0.033(2) Uani 1 1 d . . .
H41A H 1.2508 1.1044 0.3791 0.039 Uiso 1 1 calc R . .
C42 C 1.2231(6) 1.0254(4) 0.3915(4) 0.034(2) Uani 1 1 d . . .
H42A H 1.2699 1.0150 0.4099 0.041 Uiso 1 1 calc R . .
C43 C 1.2759(5) 0.9048(4) 0.4176(4) 0.033(2) Uani 1 1 d . . .
C44 C 1.3107(5) 0.9016(4) 0.3736(4) 0.034(2) Uani 1 1 d . . .
H44A H 1.2822 0.9028 0.3404 0.041 Uiso 1 1 calc R . .
C45 C 1.3877(6) 0.8967(4) 0.3815(4) 0.038(3) Uani 1 1 d . . .
H45A H 1.4113 0.8953 0.3532 0.046 Uiso 1 1 calc R . .
C46 C 1.4309(6) 0.8938(4) 0.4315(5) 0.049(3) Uani 1 1 d . . .
H46A H 1.4827 0.8900 0.4359 0.058 Uiso 1 1 calc R . .
C47 C 1.3970(6) 0.8965(5) 0.4743(5) 0.053(3) Uani 1 1 d . . .
H47A H 1.4253 0.8952 0.5077 0.064 Uiso 1 1 calc R . .
C48 C 1.3193(6) 0.9011(4) 0.4658(4) 0.039(3) Uani 1 1 d . . .
H48A H 1.2959 0.9017 0.4942 0.047 Uiso 1 1 calc R . .
C49 C 1.0636(5) 0.6103(3) 0.5599(4) 0.027(2) Uani 1 1 d . . .
C50 C 1.1348(6) 0.5948(4) 0.5855(4) 0.037(3) Uani 1 1 d . . .
H50A H 1.1766 0.6085 0.5741 0.044 Uiso 1 1 calc R . .
C51 C 1.1443(6) 0.5598(4) 0.6269(4) 0.047(3) Uani 1 1 d . . .
H51A H 1.1923 0.5494 0.6432 0.056 Uiso 1 1 calc R . .
C52 C 1.0833(7) 0.5401(4) 0.6443(5) 0.052(3) Uani 1 1 d . . .
H52A H 1.0901 0.5173 0.6733 0.063 Uiso 1 1 calc R . .
C53 C 1.0107(7) 0.5538(4) 0.6192(5) 0.050(3) Uani 1 1 d . . .
H53A H 0.9692 0.5394 0.6305 0.060 Uiso 1 1 calc R . .
C54 C 1.0015(6) 0.5890(4) 0.5773(4) 0.037(3) Uani 1 1 d . . .
H54A H 0.9535 0.5986 0.5605 0.045 Uiso 1 1 calc R . .
C55 C 0.9615(5) 0.6508(3) 0.4702(3) 0.023(2) Uani 1 1 d . . .
C56 C 0.9506(5) 0.6059(4) 0.4353(3) 0.028(2) Uani 1 1 d . . .
H56A H 0.9907 0.5831 0.4324 0.034 Uiso 1 1 calc R . .
C57 C 0.8805(6) 0.5956(4) 0.4053(4) 0.036(3) Uani 1 1 d . . .
H57A H 0.8733 0.5657 0.3827 0.043 Uiso 1 1 calc R . .
C58 C 0.8204(6) 0.6310(4) 0.4093(4) 0.038(3) Uani 1 1 d . . .
H58A H 0.7735 0.6252 0.3887 0.045 Uiso 1 1 calc R . .
C59 C 0.8310(6) 0.6731(4) 0.4430(4) 0.039(3) Uani 1 1 d . . .
H59A H 0.7908 0.6958 0.4458 0.047 Uiso 1 1 calc R . .
C60 C 0.9010(6) 0.6833(4) 0.4737(4) 0.038(3) Uani 1 1 d . . .
H60A H 0.9068 0.7126 0.4969 0.046 Uiso 1 1 calc R . .
C61 C 0.9371(5) 0.8676(3) 0.4289(3) 0.024(2) Uani 1 1 d . . .
C62 C 0.8958(5) 0.8294(4) 0.4516(4) 0.035(2) Uani 1 1 d . . .
H62A H 0.8793 0.7970 0.4342 0.041 Uiso 1 1 calc R . .
C63 C 0.8794(6) 0.8395(4) 0.4997(4) 0.044(3) Uani 1 1 d . . .
H63A H 0.8521 0.8137 0.5145 0.052 Uiso 1 1 calc R . .
C64 C 0.9028(6) 0.8873(4) 0.5262(4) 0.039(3) Uani 1 1 d . . .
H64A H 0.8914 0.8936 0.5586 0.047 Uiso 1 1 calc R . .
C65 C 0.9432(6) 0.9259(4) 0.5042(4) 0.035(3) Uani 1 1 d . . .
H65A H 0.9591 0.9583 0.5219 0.043 Uiso 1 1 calc R . .
C66 C 0.9602(5) 0.9163(4) 0.4553(3) 0.025(2) Uani 1 1 d . . .
H66A H 0.9869 0.9424 0.4404 0.030 Uiso 1 1 calc R . .
C67 C 0.9026(5) 0.9130(3) 0.3260(4) 0.025(2) Uani 1 1 d . . .
C68 C 0.8351(5) 0.9329(4) 0.3380(4) 0.030(2) Uani 1 1 d . . .
H68A H 0.8183 0.9191 0.3667 0.036 Uiso 1 1 calc R . .
C69 C 0.7941(6) 0.9722(4) 0.3080(4) 0.035(2) Uani 1 1 d . . .
H69A H 0.7483 0.9838 0.3151 0.042 Uiso 1 1 calc R . .
C70 C 0.8211(6) 0.9948(4) 0.2667(4) 0.047(3) Uani 1 1 d . . .
H70A H 0.7947 1.0230 0.2472 0.057 Uiso 1 1 calc R . .
C71 C 0.8873(6) 0.9756(4) 0.2545(4) 0.047(3) Uani 1 1 d . . .
H71A H 0.9053 0.9902 0.2266 0.057 Uiso 1 1 calc R . .
C72 C 0.9262(5) 0.9344(4) 0.2845(4) 0.032(2) Uani 1 1 d . . .
H72A H 0.9701 0.9209 0.2758 0.039 Uiso 1 1 calc R . .
C73 C 1.2502(5) 0.6209(3) 0.3606(4) 0.025(2) Uani 1 1 d . . .
C74 C 1.3245(5) 0.6181(4) 0.3844(4) 0.030(2) Uani 1 1 d . . .
H74A H 1.3372 0.6118 0.4198 0.036 Uiso 1 1 calc R . .
C75 C 1.3813(6) 0.6247(4) 0.3553(4) 0.037(3) Uani 1 1 d . . .
H75A H 1.4314 0.6225 0.3714 0.045 Uiso 1 1 calc R . .
C76 C 1.3624(6) 0.6343(4) 0.3034(4) 0.041(3) Uani 1 1 d . . .
H76A H 1.3999 0.6383 0.2841 0.049 Uiso 1 1 calc R . .
C77 C 1.2895(7) 0.6380(4) 0.2799(5) 0.053(3) Uani 1 1 d . . .
H77A H 1.2774 0.6461 0.2448 0.063 Uiso 1 1 calc R . .
C78 C 1.2322(6) 0.6299(4) 0.3076(4) 0.033(2) Uani 1 1 d . . .
H78A H 1.1823 0.6305 0.2908 0.039 Uiso 1 1 calc R . .
C79 C 1.1901(4) 0.5376(3) 0.4181(3) 0.0197(19) Uani 1 1 d . . .
C80 C 1.2261(6) 0.4990(3) 0.3916(4) 0.035(3) Uani 1 1 d . . .
H80A H 1.2450 0.5100 0.3628 0.043 Uiso 1 1 calc R . .
C81 C 1.2336(6) 0.4450(4) 0.4079(4) 0.040(3) Uani 1 1 d . . .
H81A H 1.2573 0.4197 0.3899 0.048 Uiso 1 1 calc R . .
C82 C 1.2061(5) 0.4283(4) 0.4508(4) 0.038(3) Uani 1 1 d . . .
H82A H 1.2101 0.3916 0.4610 0.046 Uiso 1 1 calc R . .
C83 C 1.1723(6) 0.4662(4) 0.4790(4) 0.037(3) Uani 1 1 d . . .
H83A H 1.1559 0.4556 0.5088 0.045 Uiso 1 1 calc R . .
C84 C 1.1640(5) 0.5196(4) 0.4614(3) 0.028(2) Uani 1 1 d . . .
H84A H 1.1397 0.5447 0.4793 0.034 Uiso 1 1 calc R . .
C85 C 1.0620(5) 0.7659(4) 0.2421(3) 0.024(2) Uani 1 1 d . . .
C86 C 1.0947(6) 0.7170(4) 0.2295(4) 0.036(2) Uani 1 1 d . . .
H86A H 1.1463 0.7127 0.2391 0.043 Uiso 1 1 calc R . .
C87 C 1.0531(7) 0.6750(5) 0.2035(4) 0.048(3) Uani 1 1 d . . .
H87A H 1.0762 0.6424 0.1964 0.057 Uiso 1 1 calc R . .
C88 C 0.9764(6) 0.6816(4) 0.1880(4) 0.042(3) Uani 1 1 d . . .
H88A H 0.9479 0.6537 0.1696 0.050 Uiso 1 1 calc R . .
C89 C 0.9424(5) 0.7288(4) 0.1995(4) 0.035(2) Uani 1 1 d . . .
H89A H 0.8909 0.7331 0.1889 0.042 Uiso 1 1 calc R . .
C90 C 0.9843(6) 0.7703(4) 0.2270(3) 0.033(2) Uani 1 1 d . . .
H90A H 0.9603 0.8018 0.2357 0.039 Uiso 1 1 calc R . .
C91 C 1.1079(5) 0.8748(4) 0.2254(4) 0.034(3) Uani 1 1 d . . .
C92 C 1.1049(6) 0.9295(4) 0.2389(5) 0.045(3) Uani 1 1 d . . .
H92A H 1.1082 0.9393 0.2734 0.054 Uiso 1 1 calc R . .
C93 C 1.0967(7) 0.9713(5) 0.1998(7) 0.076(5) Uani 1 1 d . . .
H93A H 1.0951 1.0082 0.2090 0.091 Uiso 1 1 calc R . .
C94 C 1.0914(8) 0.9575(8) 0.1505(7) 0.095(7) Uani 1 1 d . . .
H94A H 1.0838 0.9847 0.1251 0.114 Uiso 1 1 calc R . .
C95 C 1.0972(7) 0.9025(8) 0.1368(6) 0.090(6) Uani 1 1 d . . .
H95A H 1.0958 0.8934 0.1023 0.108 Uiso 1 1 calc R . .
C96 C 1.1051(6) 0.8610(5) 0.1735(4) 0.049(3) Uani 1 1 d . . .
H96A H 1.1085 0.8243 0.1638 0.058 Uiso 1 1 calc R . .
C97 C 1.3253(5) 0.6433(4) 0.5607(4) 0.025(2) Uani 1 1 d . . .
C98 C 1.3172(6) 0.5908(4) 0.5398(4) 0.041(3) Uani 1 1 d . . .
H98A H 1.2884 0.5856 0.5069 0.049 Uiso 1 1 calc R . .
C99 C 1.3507(7) 0.5469(4) 0.5666(5) 0.057(3) Uani 1 1 d . . .
H99A H 1.3448 0.5119 0.5520 0.068 Uiso 1 1 calc R . .
C100 C 1.3932(6) 0.5536(5) 0.6151(5) 0.054(3) Uani 1 1 d . . .
H10A H 1.4146 0.5231 0.6336 0.065 Uiso 1 1 calc R . .
C101 C 1.4039(6) 0.6042(5) 0.6359(4) 0.047(3) Uani 1 1 d . . .
H10B H 1.4340 0.6087 0.6684 0.057 Uiso 1 1 calc R . .
C102 C 1.3702(6) 0.6500(4) 0.6091(4) 0.041(3) Uani 1 1 d . . .
H10C H 1.3778 0.6850 0.6237 0.049 Uiso 1 1 calc R . .
C103 C 1.2695(5) 0.7546(4) 0.5707(4) 0.030(2) Uani 1 1 d . . .
C104 C 1.2336(6) 0.7444(5) 0.6119(4) 0.044(3) Uani 1 1 d . . .
H10D H 1.2138 0.7096 0.6159 0.053 Uiso 1 1 calc R . .
C105 C 1.2272(7) 0.7857(6) 0.6469(4) 0.061(4) Uani 1 1 d . . .
H10E H 1.2030 0.7788 0.6743 0.073 Uiso 1 1 calc R . .
C106 C 1.2567(8) 0.8366(6) 0.6413(5) 0.067(4) Uani 1 1 d . . .
H10F H 1.2507 0.8648 0.6640 0.080 Uiso 1 1 calc R . .
C107 C 1.2949(8) 0.8462(5) 0.6023(5) 0.067(4) Uani 1 1 d . . .
H10G H 1.3168 0.8805 0.5997 0.080 Uiso 1 1 calc R . .
C108 C 1.3016(6) 0.8053(4) 0.5663(4) 0.041(3) Uani 1 1 d . . .
H10H H 1.3273 0.8122 0.5397 0.049 Uiso 1 1 calc R . .
C1S C 1.1577(11) 0.6076(10) -0.0019(7) 0.105(6) Uani 1 1 d . . .
C2S C 1.1571(11) 0.6615(10) 0.0243(8) 0.120(7) Uani 1 1 d . . .
C3S C 1.1106(11) 0.6613(8) 0.0665(8) 0.111(7) Uani 1 1 d . . .
C4S C 1.0728(9) 0.6111(9) 0.0770(5) 0.095(6) Uani 1 1 d . . .
C5S C 1.0739(9) 0.5641(7) 0.0478(6) 0.093(5) Uani 1 1 d . . .
C6S C 1.1172(10) 0.5623(9) 0.0096(7) 0.106(6) Uani 1 1 d . . .
C7S C 0.7048(7) 1.0487(5) 0.7681(5) 0.053(3) Uani 1 1 d . . .
C8S C 0.6326(8) 1.0703(5) 0.7656(5) 0.067(4) Uani 1 1 d . . .
C9S C 0.5701(7) 1.0436(5) 0.7324(5) 0.056(3) Uani 1 1 d . . .
C10S C 0.5839(7) 0.9979(5) 0.7023(4) 0.052(3) Uani 1 1 d . . .
C11S C 0.6561(7) 0.9771(5) 0.7060(5) 0.054(3) Uani 1 1 d . . .
C12S C 0.7163(8) 1.0025(5) 0.7364(5) 0.062(4) Uani 1 1 d . . .
C17S C 1.5476(13) 0.5743(9) 0.4672(9) 0.045(6) Uiso 0.50 1 d P A 2
C18S C 1.5915(16) 0.6110(11) 0.4400(11) 0.076(8) Uiso 0.50 1 d P A 2
Cl4S Cl 1.4904(5) 0.5816(3) 0.4969(3) 0.086(2) Uani 0.50 1 d P A 2
Cl5S Cl 1.6413(3) 0.6682(2) 0.5026(2) 0.148(2) Uani 1 1 d . A 2
C19S C 1.5618(11) 0.5920(15) 0.4123(13) 0.253(11) Uiso 0.50 1 d PGU B 3
C20S C 1.6114(10) 0.6315(14) 0.4373(15) 0.252(11) Uiso 0.50 1 d PGU B 3
C21S C 1.6116(10) 0.6447(13) 0.4886(15) 0.253(11) Uiso 0.50 1 d PGU B 3
C22S C 1.5622(12) 0.6185(15) 0.5150(12) 0.253(11) Uiso 0.50 1 d PGU B 3
C23S C 1.5126(11) 0.5791(13) 0.4901(13) 0.253(11) Uiso 0.50 1 d PGU B 3
C24S C 1.5124(11) 0.5658(11) 0.4387(14) 0.253(11) Uiso 0.50 1 d PGU B 3
C27S C 0.5984(9) 0.8325(12) 0.2493(8) 0.143(6) Uiso 0.50 1 d PGU . 3
C28S C 0.6165(8) 0.8761(8) 0.2837(12) 0.144(6) Uiso 0.50 1 d PGU . 3
C29S C 0.6443(9) 0.8656(10) 0.3357(11) 0.144(6) Uiso 0.50 1 d PGU . 3
C30S C 0.6540(9) 0.8115(12) 0.3532(8) 0.144(6) Uiso 0.50 1 d PGU . 3
C31S C 0.6359(8) 0.7680(8) 0.3188(12) 0.144(6) Uiso 0.50 1 d PGU . 3
C32S C 0.6081(9) 0.7785(10) 0.2668(11) 0.143(6) Uiso 0.50 1 d PGU . 3
C13S C 0.6512(16) 0.8721(11) 0.2697(11) 0.078(9) Uiso 0.50 1 d PD C 4
C14S C 0.6728(10) 0.8301(7) 0.3687(7) 0.023(4) Uiso 0.50 1 d PD D 4
Cl1S Cl 0.5283(4) 0.8328(2) 0.2203(3) 0.068(2) Uani 0.50 1 d PD E 4
Cl2S Cl 0.7077(7) 0.8501(4) 0.2220(4) 0.089(3) Uani 0.380(3) 1 d PU C 4
Cl2B Cl 0.656(2) 0.8314(14) 0.2253(13) 0.089(3) Uiso 0.120(3) 1 d PU C 4
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'
Tl Tl -2.8358 9.6688 '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'
Cl Cl 0.1484 0.1585 '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
P5 Au1 P3 120.18(8) . .
P5 Au1 P1 118.85(8) . .
P3 Au1 P1 120.15(8) . .
P5 Au1 Tl1 94.59(6) . .
P3 Au1 Tl1 93.90(6) . .
P1 Au1 Tl1 90.53(6) . .
P2 Au2 P4 123.77(8) . .
P2 Au2 P6 116.68(8) . .
P4 Au2 P6 118.07(8) . .
P2 Au2 Tl1 94.79(6) . .
P4 Au2 Tl1 95.06(6) . .
P6 Au2 Tl1 92.15(6) . .
Au2 Tl1 Au1 174.47(2) . .
C43 P1 C37 104.1(4) . .
C43 P1 C1 101.7(4) . .
C37 P1 C1 106.4(4) . .
C43 P1 Au1 125.4(3) . .
C37 P1 Au1 107.4(3) . .
C1 P1 Au1 110.4(3) . .
C55 P2 C10 104.6(4) . .
C55 P2 C49 104.4(4) . .
C10 P2 C49 102.9(4) . .
C55 P2 Au2 122.9(3) . .
C10 P2 Au2 110.8(3) . .
C49 P2 Au2 109.4(3) . .
C61 P3 C67 104.5(4) . .
C61 P3 C13 104.1(4) . .
C67 P3 C13 105.1(4) . .
C61 P3 Au1 121.0(3) . .
C67 P3 Au1 110.2(3) . .
C13 P3 Au1 110.6(3) . .
C79 P4 C73 103.8(4) . .
C79 P4 C22 104.8(4) . .
C73 P4 C22 104.8(4) . .
C79 P4 Au2 107.8(3) . .
C73 P4 Au2 124.0(3) . .
C22 P4 Au2 110.0(3) . .
C85 P5 C91 102.5(5) . .
C85 P5 C25 105.2(4) . .
C91 P5 C25 106.5(4) . .
C85 P5 Au1 121.7(3) . .
C91 P5 Au1 109.6(3) . .
C25 P5 Au1 110.2(3) . .
C103 P6 C97 105.5(4) . .
C103 P6 C34 104.8(4) . .
C97 P6 C34 105.7(4) . .
C103 P6 Au2 121.7(3) . .
C97 P6 Au2 107.4(3) . .
C34 P6 Au2 110.6(3) . .
C1 N1 C5 117.3(7) . .
C10 N2 C6 117.5(7) . .
C13 N3 C17 116.7(7) . .
C22 N4 C18 116.7(7) . .
C25 N5 C29 117.6(7) . .
C34 N6 C30 117.0(8) . .
O1 Cl1 O2 112.3(6) . .
O1 Cl1 O3 107.9(7) . .
O2 Cl1 O3 106.2(6) . .
O1 Cl1 O4 110.8(5) . .
O2 Cl1 O4 109.5(5) . .
O3 Cl1 O4 110.0(5) . .
O5 Cl2 O8 110.2(7) . .
O5 Cl2 O6 109.7(6) . .
O8 Cl2 O6 109.3(7) . .
O5 Cl2 O7 109.3(9) . .
O8 Cl2 O7 106.9(9) . .
O6 Cl2 O7 111.5(10) . .
Cl3A Cl3 O10 133(2) . .
Cl3A Cl3 O11 87.1(17) . .
O10 Cl3 O11 122.2(16) . .
Cl3A Cl3 O12 75.7(14) . .
O10 Cl3 O12 122.3(16) . .
O11 Cl3 O12 104.4(15) . .
Cl3A Cl3 O9 30.8(12) . .
O10 Cl3 O9 106.5(19) . .
O11 Cl3 O9 91.5(14) . .
O12 Cl3 O9 104.1(16) . .
Cl3A Cl3 O11A 47.6(11) . .
O10 Cl3 O11A 162.2(15) . .
O11 Cl3 O11A 44.3(12) . .
O12 Cl3 O11A 75.4(12) . .
O9 Cl3 O11A 67.1(16) . .
Cl3A Cl3 O12A 46.3(10) . .
O10 Cl3 O12A 118.2(17) . .
O11 Cl3 O12A 119.5(16) . .
O12 Cl3 O12A 39.6(11) . .
O9 Cl3 O12A 67.8(14) . .
O11A Cl3 O12A 75.8(11) . .
Cl3A Cl3 O9A 36.0(12) . .
O10 Cl3 O9A 104(2) . .
O11 Cl3 O9A 87.4(17) . .
O12 Cl3 O9A 110.5(17) . .
O9 Cl3 O9A 6.9(15) . .
O11A Cl3 O9A 67.4(12) . .
O12A Cl3 O9A 74.6(12) . .
O9A O9 Cl3A 155(7) . .
O9A O9 Cl3 156(5) . .
Cl3A O9 Cl3 36.9(13) . .
O10A O10 Cl3 20.7(11) . .
O10A O10 Cl3A 39.8(10) . .
Cl3 O10 Cl3A 19.3(9) . .
O11A O11 O10A 103.3(17) . .
O11A O11 Cl3 86.6(14) . .
O10A O11 Cl3 19.4(10) . .
O11A O11 Cl3A 55.1(10) . .
O10A O11 Cl3A 54.3(10) . .
Cl3 O11 Cl3A 35.0(7) . .
O12A O12 Cl3 91.0(14) . .
O12A O12 Cl3A 61.0(12) . .
Cl3 O12 Cl3A 38.0(6) . .
O12A O12 O10A 107.3(16) . .
Cl3 O12 O10A 16.8(12) . .
Cl3A O12 O10A 53.8(10) . .
O9 Cl3A Cl3 112(2) . .
O9 Cl3A O9A 11(3) . .
Cl3 Cl3A O9A 120.1(19) . .
O9 Cl3A O12A 115(2) . .
Cl3 Cl3A O12A 104.0(16) . .
O9A Cl3A O12A 117.3(17) . .
O9 Cl3A O10A 115(3) . .
Cl3 Cl3A O10A 7.5(19) . .
O9A Cl3A O10A 122.1(19) . .
O12A Cl3A O10A 107.6(17) . .
O9 Cl3A O11A 112(3) . .
Cl3 Cl3A O11A 102.4(17) . .
O9A Cl3A O11A 101.9(16) . .
O12A Cl3A O11A 109.9(12) . .
O10A Cl3A O11A 95.0(15) . .
O9 Cl3A O12 158(2) . .
Cl3 Cl3A O12 66.3(12) . .
O9A Cl3A O12 165.1(17) . .
O12A Cl3A O12 48.5(12) . .
O10A Cl3A O12 66.3(18) . .
O11A Cl3A O12 88.9(12) . .
O9 Cl3A O11 108(2) . .
Cl3 Cl3A O11 57.9(12) . .
O9A Cl3A O11 105.1(17) . .
O12A Cl3A O11 136.7(13) . .
O10A Cl3A O11 50.7(16) . .
O11A Cl3A O11 49.4(11) . .
O12 Cl3A O11 89.7(12) . .
O9 Cl3A O10 89(2) . .
Cl3 Cl3A O10 27.4(14) . .
O9A Cl3A O10 99.1(17) . .
O12A Cl3A O10 102.3(13) . .
O10A Cl3A O10 34.2(12) . .
O11A Cl3A O10 127.0(14) . .
O12 Cl3A O10 82.0(11) . .
O11 Cl3A O10 78.2(11) . .
O9 O9A Cl3A 15(4) . .
O9 O9A Cl3 17(4) . .
Cl3A O9A Cl3 23.8(8) . .
O10 O10A O11 139(3) . .
O10 O10A Cl3A 106.0(18) . .
O11 O10A Cl3A 75.0(18) . .
O10 O10A O12 117(2) . .
O11 O10A O12 99(2) . .
Cl3A O10A O12 60.0(14) . .
O11 O11A Cl3A 75.5(12) . .
O11 O11A Cl3 49.0(8) . .
Cl3A O11A Cl3 30.0(7) . .
O12 O12A Cl3A 70.6(12) . .
O12 O12A C31S 147.5(18) . 4_676
Cl3A O12A C31S 137.1(19) . 4_676
O12 O12A Cl3 49.4(9) . .
Cl3A O12A Cl3 29.7(7) . .
C31S O12A Cl3 163.0(17) 4_676 .
N1 C1 C2 124.2(8) . .
N1 C1 P1 114.8(7) . .
C2 C1 P1 121.0(7) . .
C3 C2 C1 119.2(8) . .
C2 C3 C4 120.1(8) . .
C3 C4 C11 122.9(8) . .
C3 C4 C5 116.5(8) . .
C11 C4 C5 120.6(8) . .
N1 C5 C4 122.7(8) . .
N1 C5 C6 119.9(7) . .
C4 C5 C6 117.3(8) . .
N2 C6 C7 121.6(8) . .
N2 C6 C5 119.6(8) . .
C7 C6 C5 118.8(8) . .
C8 C7 C6 119.1(8) . .
C8 C7 C12 120.2(8) . .
C6 C7 C12 120.7(8) . .
C9 C8 C7 119.0(8) . .
C8 C9 C10 118.4(8) . .
N2 C10 C9 124.1(8) . .
N2 C10 P2 116.2(6) . .
C9 C10 P2 119.7(7) . .
C12 C11 C4 121.6(9) . .
C11 C12 C7 120.8(8) . .
N3 C13 C14 123.3(8) . .
N3 C13 P3 115.6(6) . .
C14 C13 P3 121.1(6) . .
C15 C14 C13 118.1(8) . .
C14 C15 C16 119.9(9) . .
C15 C16 C17 119.0(8) . .
C15 C16 C23 120.2(8) . .
C17 C16 C23 120.6(8) . .
N3 C17 C16 122.8(8) . .
N3 C17 C18 118.0(8) . .
C16 C17 C18 119.2(8) . .
N4 C18 C19 122.5(8) . .
N4 C18 C17 119.5(7) . .
C19 C18 C17 118.0(8) . .
C20 C19 C18 118.7(8) . .
C20 C19 C24 122.0(8) . .
C18 C19 C24 119.2(8) . .
C21 C20 C19 118.9(8) . .
C20 C21 C22 119.4(8) . .
N4 C22 C21 123.3(8) . .
N4 C22 P4 114.9(6) . .
C21 C22 P4 121.7(6) . .
C24 C23 C16 120.3(8) . .
C23 C24 C19 121.8(8) . .
N5 C25 C26 123.3(8) . .
N5 C25 P5 116.3(6) . .
C26 C25 P5 120.4(7) . .
C27 C26 C25 119.4(9) . .
C26 C27 C28 119.1(9) . .
C27 C28 C35 121.4(9) . .
C27 C28 C29 119.0(9) . .
C35 C28 C29 119.6(9) . .
N5 C29 C28 121.3(9) . .
N5 C29 C30 120.1(8) . .
C28 C29 C30 118.6(8) . .
N6 C30 C31 122.5(9) . .
N6 C30 C29 119.2(8) . .
C31 C30 C29 118.2(8) . .
C32 C31 C30 118.1(9) . .
C32 C31 C36 120.2(10) . .
C30 C31 C36 121.6(10) . .
C33 C32 C31 120.1(9) . .
C32 C33 C34 117.7(10) . .
N6 C34 C33 124.2(8) . .
N6 C34 P6 115.3(7) . .
C33 C34 P6 120.3(8) . .
C36 C35 C28 121.2(9) . .
C35 C36 C31 120.3(10) . .
C38 C37 C42 118.2(9) . .
C38 C37 P1 119.1(7) . .
C42 C37 P1 122.7(7) . .
C37 C38 C39 122.7(10) . .
C38 C39 C40 118.0(10) . .
C41 C40 C39 120.3(9) . .
C40 C41 C42 120.1(9) . .
C41 C42 C37 120.6(10) . .
C48 C43 C44 119.2(9) . .
C48 C43 P1 123.0(8) . .
C44 C43 P1 117.8(8) . .
C45 C44 C43 118.5(10) . .
C44 C45 C46 121.1(10) . .
C47 C46 C45 120.5(10) . .
C46 C47 C48 117.8(11) . .
C43 C48 C47 122.9(10) . .
C50 C49 C54 118.5(9) . .
C50 C49 P2 119.2(7) . .
C54 C49 P2 122.1(8) . .
C51 C50 C49 121.2(9) . .
C52 C51 C50 119.9(11) . .
C51 C52 C53 120.7(10) . .
C54 C53 C52 119.0(10) . .
C53 C54 C49 120.6(10) . .
C60 C55 C56 118.1(9) . .
C60 C55 P2 123.4(8) . .
C56 C55 P2 118.5(7) . .
C57 C56 C55 120.6(9) . .
C56 C57 C58 119.2(9) . .
C59 C58 C57 119.9(10) . .
C58 C59 C60 121.3(10) . .
C55 C60 C59 120.9(10) . .
C66 C61 C62 118.9(8) . .
C66 C61 P3 117.3(7) . .
C62 C61 P3 123.6(7) . .
C63 C62 C61 120.3(9) . .
C64 C63 C62 121.0(9) . .
C63 C64 C65 119.7(9) . .
C64 C65 C66 120.0(9) . .
C61 C66 C65 120.1(9) . .
C72 C67 C68 118.3(9) . .
C72 C67 P3 119.8(7) . .
C68 C67 P3 121.9(7) . .
C69 C68 C67 120.7(9) . .
C68 C69 C70 119.6(9) . .
C71 C70 C69 120.2(10) . .
C72 C71 C70 118.9(10) . .
C67 C72 C71 122.2(9) . .
C74 C73 C78 119.1(8) . .
C74 C73 P4 119.8(7) . .
C78 C73 P4 121.0(7) . .
C73 C74 C75 120.3(9) . .
C76 C75 C74 119.7(10) . .
C77 C76 C75 120.4(9) . .
C76 C77 C78 120.9(11) . .
C73 C78 C77 119.5(10) . .
C84 C79 C80 117.7(8) . .
C84 C79 P4 119.5(6) . .
C80 C79 P4 122.8(6) . .
C81 C80 C79 120.4(9) . .
C80 C81 C82 120.3(9) . .
C81 C82 C83 120.5(9) . .
C84 C83 C82 118.3(9) . .
C83 C84 C79 122.7(8) . .
C90 C85 C86 116.8(9) . .
C90 C85 P5 119.9(7) . .
C86 C85 P5 123.2(7) . .
C87 C86 C85 122.0(10) . .
C86 C87 C88 119.3(10) . .
C89 C88 C87 120.3(10) . .
C88 C89 C90 120.1(10) . .
C89 C90 C85 121.3(9) . .
C92 C91 C96 119.2(10) . .
C92 C91 P5 119.1(8) . .
C96 C91 P5 121.7(8) . .
C91 C92 C93 119.9(12) . .
C94 C93 C92 120.3(13) . .
C93 C94 C95 120.0(13) . .
C96 C95 C94 121.3(15) . .
C95 C96 C91 119.2(13) . .
C102 C97 C98 118.3(9) . .
C102 C97 P6 123.5(7) . .
C98 C97 P6 118.2(7) . .
C99 C98 C97 120.6(10) . .
C98 C99 C100 120.7(11) . .
C101 C100 C99 120.1(10) . .
C100 C101 C102 120.3(10) . .
C97 C102 C101 119.9(9) . .
C108 C103 C104 119.6(10) . .
C108 C103 P6 121.1(8) . .
C104 C103 P6 119.3(8) . .
C105 C104 C103 120.3(11) . .
C106 C105 C104 119.8(12) . .
C107 C106 C105 120.2(12) . .
C106 C107 C108 120.8(12) . .
C103 C108 C107 119.1(11) . .
C6S C1S C2S 123.0(19) . .
C1S C2S C3S 113.2(17) . .
C4S C3S C2S 119.4(16) . .
C5S C4S C3S 121.9(17) . .
C4S C5S C6S 120.0(19) . .
C1S C6S C5S 122.1(19) . .
C8S C7S C12S 120.2(13) . .
C7S C8S C9S 118.7(12) . .
C10S C9S C8S 119.2(12) . .
C11S C10S C9S 120.8(12) . .
C12S C11S C10S 120.9(12) . .
C11S C12S C7S 120.0(13) . .
Cl4S C17S C18S 135.5(19) . .
C17S C18S Cl5S 101.4(17) . .
C20S C19S C24S 120.0 . .
C21S C20S C19S 120.0 . .
C20S C21S C22S 120.0 . .
C23S C22S C21S 120.0 . .
C22S C23S C24S 120.0 . .
C23S C24S C19S 120.0 . .
C28S C27S C32S 120.0 . .
C27S C28S C29S 120.0 . .
C30S C29S C28S 120.0 . .
C31S C30S C29S 120.0 . .
C32S C31S C30S 120.0 . .
C32S C31S O12A 97.2(19) . 4_575
C30S C31S O12A 140(2) . 4_575
C31S C32S C27S 120.0 . .
Cl2B C13S Cl2S 34.9(14) . .
Cl2B Cl2S C13S 57(2) . .
Cl2S Cl2B C13S 88(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P5 2.380(2) .
Au1 P3 2.381(2) .
Au1 P1 2.388(3) .
Au1 Tl1 2.9171(5) .
Au2 P2 2.368(2) .
Au2 P4 2.377(2) .
Au2 P6 2.381(3) .
Au2 Tl1 2.9109(5) .
P1 C43 1.807(10) .
P1 C37 1.826(9) .
P1 C1 1.850(9) .
P2 C55 1.815(9) .
P2 C10 1.837(9) .
P2 C49 1.836(10) .
P3 C61 1.813(9) .
P3 C67 1.835(9) .
P3 C13 1.839(9) .
P4 C79 1.814(8) .
P4 C73 1.824(9) .
P4 C22 1.830(9) .
P5 C85 1.803(9) .
P5 C91 1.826(10) .
P5 C25 1.826(9) .
P6 C103 1.826(10) .
P6 C97 1.831(9) .
P6 C34 1.832(9) .
N1 C1 1.327(10) .
N1 C5 1.348(10) .
N2 C10 1.327(10) .
N2 C6 1.365(10) .
N3 C13 1.341(10) .
N3 C17 1.366(10) .
N4 C22 1.351(10) .
N4 C18 1.352(11) .
N5 C25 1.337(11) .
N5 C29 1.364(11) .
N6 C34 1.329(11) .
N6 C30 1.365(10) .
Cl1 O1 1.397(8) .
Cl1 O2 1.410(8) .
Cl1 O3 1.426(8) .
Cl1 O4 1.435(7) .
Cl2 O5 1.403(9) .
Cl2 O8 1.414(10) .
Cl2 O6 1.415(10) .
Cl2 O7 1.441(15) .
Cl3 Cl3A 0.966(13) .
Cl3 O10 1.344(16) .
Cl3 O11 1.428(16) .
Cl3 O12 1.436(15) .
Cl3 O9 1.489(18) .
Cl3 O11A 1.89(3) .
Cl3 O12A 1.89(3) .
Cl3 O9A 2.07(3) .
O9 O9A 0.62(2) .
O9 Cl3A 0.82(2) .
O10 O10A 1.24(3) .
O10 Cl3A 2.13(2) .
O11 O11A 1.32(3) .
O11 O10A 1.35(4) .
O11 Cl3A 1.68(2) .
O12 O12A 1.21(3) .
O12 Cl3A 1.52(2) .
O12 O10A 1.61(4) .
Cl3A O9A 1.409(16) .
Cl3A O12A 1.409(14) .
Cl3A O10A 1.416(18) .
Cl3A O11A 1.427(15) .
O12A C31S 1.8(2) 4_676
C1 C2 1.382(12) .
C2 C3 1.354(12) .
C3 C4 1.403(12) .
C4 C11 1.423(13) .
C4 C5 1.433(11) .
C5 C6 1.470(11) .
C6 C7 1.414(12) .
C7 C8 1.398(12) .
C7 C12 1.430(12) .
C8 C9 1.368(12) .
C9 C10 1.412(11) .
C11 C12 1.334(13) .
C13 C14 1.407(12) .
C14 C15 1.370(12) .
C15 C16 1.377(11) .
C16 C17 1.383(12) .
C16 C23 1.427(11) .
C17 C18 1.469(11) .
C18 C19 1.411(11) .
C19 C20 1.378(11) .
C19 C24 1.434(12) .
C20 C21 1.372(12) .
C21 C22 1.383(11) .
C23 C24 1.338(11) .
C25 C26 1.415(11) .
C26 C27 1.358(12) .
C27 C28 1.390(13) .
C28 C35 1.428(13) .
C28 C29 1.432(12) .
C29 C30 1.456(13) .
C30 C31 1.404(13) .
C31 C32 1.390(14) .
C31 C36 1.415(13) .
C32 C33 1.373(13) .
C33 C34 1.407(13) .
C35 C36 1.355(15) .
C37 C38 1.371(13) .
C37 C42 1.399(12) .
C38 C39 1.399(12) .
C39 C40 1.400(14) .
C40 C41 1.384(14) .
C41 C42 1.391(12) .
C43 C48 1.364(13) .
C43 C44 1.424(13) .
C44 C45 1.381(13) .
C45 C46 1.400(14) .
C46 C47 1.388(15) .
C47 C48 1.393(13) .
C49 C50 1.390(13) .
C49 C54 1.396(12) .
C50 C51 1.369(13) .
C51 C52 1.365(14) .
C52 C53 1.400(15) .
C53 C54 1.380(13) .
C55 C60 1.370(12) .
C55 C56 1.416(12) .
C56 C57 1.388(13) .
C57 C58 1.408(13) .
C58 C59 1.342(13) .
C59 C60 1.396(14) .
C61 C66 1.394(12) .
C61 C62 1.395(12) .
C62 C63 1.379(13) .
C63 C64 1.377(14) .
C64 C65 1.383(13) .
C65 C66 1.402(12) .
C67 C72 1.353(12) .
C67 C68 1.409(11) .
C68 C69 1.365(12) .
C69 C70 1.389(14) .
C70 C71 1.384(14) .
C71 C72 1.382(13) .
C73 C74 1.377(12) .
C73 C78 1.391(12) .
C74 C75 1.407(12) .
C75 C76 1.365(14) .
C76 C77 1.356(15) .
C77 C78 1.397(13) .
C79 C84 1.388(11) .
C79 C80 1.404(11) .
C80 C81 1.376(12) .
C81 C82 1.384(13) .
C82 C83 1.393(13) .
C83 C84 1.374(12) .
C85 C90 1.396(12) .
C85 C86 1.395(12) .
C86 C87 1.370(13) .
C87 C88 1.386(14) .
C88 C89 1.362(13) .
C89 C90 1.380(13) .
C91 C92 1.376(13) .
C91 C96 1.399(14) .
C92 C93 1.434(15) .
C93 C94 1.33(2) .
C94 C95 1.39(2) .
C95 C96 1.386(16) .
C97 C102 1.385(13) .
C97 C98 1.385(12) .
C98 C99 1.357(13) .
C99 C100 1.371(15) .
C100 C101 1.342(14) .
C101 C102 1.395(13) .
C103 C108 1.374(13) .
C103 C104 1.393(13) .
C104 C105 1.381(14) .
C105 C106 1.365(17) .
C106 C107 1.366(18) .
C107 C108 1.394(14) .
C1S C6S 1.39(2) .
C1S C2S 1.48(3) .
C2S C3S 1.52(2) .
C3S C4S 1.45(2) .
C4S C5S 1.38(2) .
C5S C6S 1.39(2) .
C7S C8S 1.404(16) .
C7S C12S 1.437(16) .
C8S C9S 1.447(18) .
C9S C10S 1.412(16) .
C10S C11S 1.393(16) .
C11S C12S 1.372(17) .
C17S Cl4S 1.43(2) .
C17S C18S 1.47(3) .
C18S Cl5S 2.21(3) .
C19S C20S 1.3900 .
C19S C24S 1.3900 .
C20S C21S 1.3900 .
C21S C22S 1.3900 .
C22S C23S 1.3900 .
C23S C24S 1.3900 .
C27S C28S 1.3900 .
C27S C32S 1.3900 .
C28S C29S 1.3900 .
C29S C30S 1.3900 .
C30S C31S 1.3900 .
C31S C32S 1.3900 .
C31S O12A 1.84(3) 4_575
C13S Cl2B 1.55(4) .
C13S Cl2S 1.85(3) .
Cl2S Cl2B 1.06(3) .
