#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/63/7106391.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_7106391
loop_
_publ_author_name
'Igor O. Koshevoy'
'Chia-Li Lin'
'Antti J. Karttunen'
'Matti Haukka'
'Chun-Wei Shih'
'Pi-Tai Chou'
'Sergey P. Tunik'
'Tapani A. Pakkanen'
_publ_section_title
;
 Octanuclear gold(I) alkynyl-diphosphine clusters showing thermochromic
 luminescence
;
_journal_name_full               Chem.Commun.
_journal_page_first              5533
_journal_paper_doi               10.1039/c1cc11352f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C80 H94 Au8 N8 P4, 0.5(C4 H10 O), 2(F6 P), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C84.5 H104 Au8 Cl5 F12 N8 O0.5 P6'
_chemical_formula_weight         3406.56
_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                 92.2450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3129(6)
_cell_length_b                   16.0611(4)
_cell_length_c                   28.0596(7)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.52
_cell_volume                     10948.6(5)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2f (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            91935
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    10.948
_exptl_absorpt_correction_T_max  0.5595
_exptl_absorpt_correction_T_min  0.1883
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6344
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.177
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         24912
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+138.2224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                18954
_reflns_number_total             24912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11352f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C84.50 H104 Au8 Cl5 F12 N8 O0.50 P6'
_cod_database_code               7106391
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 0.521482(12) 0.36111(2) 0.905543(11) 0.02401(7) Uani 1 1 d . . .
Au2 Au 0.388842(12) 0.35389(2) 0.869715(11) 0.02486(8) Uani 1 1 d . . .
Au3 Au 0.480160(12) 0.325514(19) 0.806891(11) 0.02150(7) Uani 1 1 d . . .
Au4 Au 0.486836(13) 0.12739(2) 0.783533(12) 0.02657(8) Uani 1 1 d . . .
Au5 Au 0.517790(13) 0.40290(2) 0.707451(12) 0.02836(8) Uani 1 1 d . . .
Au6 Au 0.525749(13) 0.20690(2) 0.686114(12) 0.02902(8) Uani 1 1 d . . .
Au7 Au 0.613727(13) 0.12975(2) 0.636366(11) 0.02655(8) Uani 1 1 d . . .
Au8 Au 0.483330(13) 0.12954(2) 0.597662(12) 0.03128(9) Uani 1 1 d . . .
P1 P 0.60824(8) 0.36464(14) 0.88102(8) 0.0243(4) Uani 1 1 d . . .
P2 P 0.33023(9) 0.34682(14) 0.80556(8) 0.0254(5) Uani 1 1 d . . .
P3 P 0.67438(8) 0.16290(13) 0.69591(8) 0.0230(4) Uani 1 1 d . . .
P4 P 0.39638(9) 0.16510(15) 0.61347(8) 0.0297(5) Uani 1 1 d . . .
P5 P 0.17727(11) 0.31087(17) 0.64392(11) 0.0422(6) Uani 1 1 d . . .
P6 P 0.84045(10) 0.23813(16) 0.84334(9) 0.0340(5) Uani 1 1 d . . .
F1 F 0.1826(3) 0.3960(4) 0.6726(3) 0.077(2) Uani 1 1 d . . .
F2 F 0.1721(3) 0.2241(5) 0.6171(3) 0.080(3) Uani 1 1 d . . .
F3 F 0.2358(2) 0.2819(4) 0.6669(2) 0.0585(18) Uani 1 1 d . . .
F4 F 0.2062(3) 0.3505(6) 0.5997(3) 0.087(3) Uani 1 1 d . . .
F5 F 0.1187(2) 0.3401(4) 0.6227(3) 0.0591(18) Uani 1 1 d . . .
F6 F 0.1489(3) 0.2711(4) 0.6883(3) 0.0649(19) Uani 1 1 d . . .
F7 F 0.8177(3) 0.2009(4) 0.8912(2) 0.0573(17) Uani 1 1 d . . .
F8 F 0.8620(2) 0.2750(4) 0.7948(2) 0.0500(15) Uani 1 1 d . . .
F9 F 0.9021(2) 0.2272(4) 0.8636(2) 0.0570(17) Uani 1 1 d . . .
F10 F 0.8380(3) 0.3290(4) 0.8656(3) 0.0640(19) Uani 1 1 d . . .
F11 F 0.7776(2) 0.2490(3) 0.82285(19) 0.0379(13) Uani 1 1 d . . .
F12 F 0.8410(2) 0.1471(4) 0.8209(2) 0.0459(14) Uani 1 1 d . . .
N1 N 0.6262(3) 0.4650(5) 0.8691(3) 0.0283(16) Uani 1 1 d . . .
N2 N 0.6533(3) 0.3298(5) 0.9222(3) 0.0326(17) Uani 1 1 d . . .
N3 N 0.3120(3) 0.4423(4) 0.7867(3) 0.0284(16) Uani 1 1 d . . .
N4 N 0.2725(3) 0.2955(5) 0.8194(3) 0.0317(17) Uani 1 1 d . . .
N5 N 0.7243(3) 0.2242(4) 0.6745(3) 0.0283(16) Uani 1 1 d . . .
N6 N 0.7032(3) 0.0762(4) 0.7191(3) 0.0267(15) Uani 1 1 d . . .
N7 N 0.3711(3) 0.2323(5) 0.5721(3) 0.0366(18) Uani 1 1 d . . .
N8 N 0.3572(3) 0.0796(5) 0.6142(3) 0.039(2) Uani 1 1 d . . .
C1 C 0.4465(4) 0.3660(6) 0.9314(3) 0.0295(19) Uani 1 1 d . . .
C2 C 0.4016(4) 0.3756(6) 0.9498(3) 0.033(2) Uani 1 1 d . . .
C3 C 0.3577(4) 0.3945(7) 0.9836(4) 0.043(3) Uani 1 1 d . . .
C4 C 0.3311(5) 0.3147(8) 0.9999(5) 0.064(4) Uani 1 1 d . . .
H4A H 0.3155 0.2847 0.9722 0.096 Uiso 1 1 calc R . .
H4B H 0.3017 0.3280 1.0217 0.096 Uiso 1 1 calc R . .
H4C H 0.3588 0.2798 1.0165 0.096 Uiso 1 1 calc R . .
C5 C 0.3153(4) 0.4537(8) 0.9601(4) 0.055(3) Uani 1 1 d . . .
H5A H 0.3340 0.5038 0.9490 0.083 Uiso 1 1 calc R . .
H5B H 0.2881 0.4694 0.9833 0.083 Uiso 1 1 calc R . .
H5C H 0.2968 0.4258 0.9328 0.083 Uiso 1 1 calc R . .
C6 C 0.3872(5) 0.4360(8) 1.0267(4) 0.060(3) Uani 1 1 d . . .
H6A H 0.4177 0.4005 1.0383 0.090 Uiso 1 1 calc R . .
H6B H 0.3612 0.4437 1.0522 0.090 Uiso 1 1 calc R . .
H6C H 0.4016 0.4903 1.0172 0.090 Uiso 1 1 calc R . .
C7 C 0.5895(4) 0.5285(6) 0.8601(4) 0.037(2) Uani 1 1 d . . .
H7 H 0.5505 0.5251 0.8611 0.045 Uiso 1 1 calc R . .
C8 C 0.6191(4) 0.5964(6) 0.8496(4) 0.044(3) Uani 1 1 d . . .
H8 H 0.6046 0.6498 0.8418 0.053 Uiso 1 1 calc R . .
C9 C 0.6751(5) 0.5746(7) 0.8522(4) 0.046(3) Uani 1 1 d . . .
H9 H 0.7049 0.6110 0.8463 0.055 Uiso 1 1 calc R . .
C10 C 0.6797(4) 0.4944(6) 0.8643(3) 0.033(2) Uani 1 1 d . . .
H10 H 0.7128 0.4634 0.8688 0.039 Uiso 1 1 calc R . .
C11 C 0.6468(4) 0.3373(7) 0.9713(4) 0.044(3) Uani 1 1 d . . .
H11 H 0.6139 0.3525 0.9862 0.053 Uiso 1 1 calc R . .
C12 C 0.6957(4) 0.3191(7) 0.9943(4) 0.049(3) Uani 1 1 d . . .
H12 H 0.7025 0.3175 1.0278 0.059 Uiso 1 1 calc R . .
C13 C 0.7348(4) 0.3028(7) 0.9590(4) 0.046(3) Uani 1 1 d . . .
H13 H 0.7725 0.2891 0.9647 0.056 Uiso 1 1 calc R . .
C14 C 0.7088(4) 0.3102(6) 0.9160(4) 0.037(2) Uani 1 1 d . . .
H14 H 0.7255 0.3033 0.8862 0.045 Uiso 1 1 calc R . .
C15 C 0.6252(3) 0.3080(5) 0.8283(3) 0.0238(17) Uani 1 1 d . . .
C16 C 0.6385(3) 0.3502(5) 0.7867(3) 0.0282(19) Uani 1 1 d . . .
H16 H 0.6379 0.4093 0.7857 0.034 Uiso 1 1 calc R . .
C17 C 0.6527(3) 0.3050(5) 0.7468(3) 0.0241(17) Uani 1 1 d . . .
H17 H 0.6614 0.3334 0.7184 0.029 Uiso 1 1 calc R . .
C18 C 0.6543(3) 0.2193(5) 0.7481(3) 0.0217(17) Uani 1 1 d . . .
C19 C 0.6383(3) 0.1770(5) 0.7889(3) 0.0259(18) Uani 1 1 d . . .
H19 H 0.6374 0.1179 0.7891 0.031 Uiso 1 1 calc R . .
C20 C 0.6237(3) 0.2208(5) 0.8286(3) 0.0248(17) Uani 1 1 d . . .
H20 H 0.6127 0.1919 0.8562 0.030 Uiso 1 1 calc R . .
C21 C 0.7274(4) 0.2508(6) 0.6276(4) 0.041(2) Uani 1 1 d . . .
H21 H 0.7017 0.2383 0.6022 0.049 Uiso 1 1 calc R . .
C22 C 0.7728(5) 0.2970(7) 0.6243(4) 0.055(3) Uani 1 1 d . . .
H22 H 0.7850 0.3226 0.5960 0.067 Uiso 1 1 calc R . .
C23 C 0.7999(4) 0.3015(7) 0.6702(4) 0.048(3) Uani 1 1 d . . .
H23 H 0.8330 0.3306 0.6780 0.058 Uiso 1 1 calc R . .
C24 C 0.7699(4) 0.2571(6) 0.7003(4) 0.037(2) Uani 1 1 d . . .
H24 H 0.7781 0.2493 0.7334 0.044 Uiso 1 1 calc R . .
C25 C 0.6936(4) -0.0038(5) 0.7025(3) 0.0277(18) Uani 1 1 d . . .
H25 H 0.6692 -0.0189 0.6767 0.033 Uiso 1 1 calc R . .
C26 C 0.7249(4) -0.0565(6) 0.7292(3) 0.037(2) Uani 1 1 d . . .
H26 H 0.7264 -0.1153 0.7255 0.045 Uiso 1 1 calc R . .
C27 C 0.7549(4) -0.0099(6) 0.7634(3) 0.040(2) Uani 1 1 d . . .
H27 H 0.7800 -0.0315 0.7872 0.048 Uiso 1 1 calc R . .
C28 C 0.7420(4) 0.0715(6) 0.7567(3) 0.032(2) Uani 1 1 d . . .
H28 H 0.7568 0.1171 0.7745 0.039 Uiso 1 1 calc R . .
C29 C 0.5578(4) 0.0937(7) 0.5768(3) 0.039(2) Uani 1 1 d . . .
C30 C 0.6022(4) 0.0694(6) 0.5627(3) 0.033(2) Uani 1 1 d . . .
C31 C 0.6482(4) 0.0391(6) 0.5341(3) 0.034(2) Uani 1 1 d . . .
C32 C 0.6971(4) 0.0107(7) 0.5659(4) 0.044(3) Uani 1 1 d . . .
H32A H 0.7129 0.0588 0.5830 0.066 Uiso 1 1 calc R . .
H32B H 0.7250 -0.0144 0.5461 0.066 Uiso 1 1 calc R . .
H32C H 0.6847 -0.0304 0.5889 0.066 Uiso 1 1 calc R . .
C33 C 0.6637(5) 0.1077(8) 0.4999(4) 0.054(3) Uani 1 1 d . . .
H33A H 0.6305 0.1279 0.4826 0.081 Uiso 1 1 calc R . .
H33B H 0.6896 0.0857 0.4771 0.081 Uiso 1 1 calc R . .
H33C H 0.6810 0.1537 0.5179 0.081 Uiso 1 1 calc R . .
C34 C 0.6263(5) -0.0383(8) 0.5077(4) 0.066(4) Uani 1 1 d . . .
H34A H 0.6150 -0.0799 0.5309 0.098 Uiso 1 1 calc R . .
H34B H 0.6554 -0.0616 0.4884 0.098 Uiso 1 1 calc R . .
H34C H 0.5947 -0.0229 0.4868 0.098 Uiso 1 1 calc R . .
C35 C 0.3009(4) 0.0766(8) 0.6204(4) 0.056(3) Uani 1 1 d . . .
H35 H 0.2757 0.1218 0.6184 0.067 Uiso 1 1 calc R . .
C36 C 0.2893(6) -0.0047(9) 0.6299(4) 0.064(4) Uani 1 1 d . . .
H36 H 0.2538 -0.0262 0.6355 0.076 Uiso 1 1 calc R . .
C37 C 0.3380(6) -0.0517(8) 0.6299(4) 0.066(4) Uani 1 1 d . . .
H37 H 0.3411 -0.1098 0.6357 0.079 Uiso 1 1 calc R . .
C38 C 0.3794(5) 0.0001(7) 0.6203(4) 0.045(3) Uani 1 1 d . . .
H38 H 0.4171 -0.0147 0.6181 0.054 Uiso 1 1 calc R . .
C39 C 0.3221(4) 0.2780(7) 0.5721(4) 0.045(3) Uani 1 1 d . . .
H39 H 0.2964 0.2782 0.5967 0.054 Uiso 1 1 calc R . .
C40 C 0.3177(5) 0.3214(7) 0.5314(4) 0.055(3) Uani 1 1 d . . .
H40 H 0.2883 0.3578 0.5223 0.066 Uiso 1 1 calc R . .
C41 C 0.3650(5) 0.3036(7) 0.5038(4) 0.058(3) Uani 1 1 d . . .
H41 H 0.3723 0.3264 0.4734 0.069 Uiso 1 1 calc R . .
C42 C 0.3970(4) 0.2492(7) 0.5282(4) 0.044(2) Uani 1 1 d . . .
H42 H 0.4307 0.2261 0.5182 0.053 Uiso 1 1 calc R . .
C43 C 0.3802(3) 0.2163(6) 0.6689(3) 0.0298(19) Uani 1 1 d . . .
C44 C 0.3618(4) 0.1699(6) 0.7068(3) 0.032(2) Uani 1 1 d . . .
H44 H 0.3593 0.1110 0.7043 0.039 Uiso 1 1 calc R . .
C45 C 0.3470(4) 0.2099(5) 0.7485(3) 0.0282(19) Uani 1 1 d . . .
H45 H 0.3346 0.1784 0.7746 0.034 Uiso 1 1 calc R . .
C46 C 0.3504(3) 0.2957(5) 0.7514(3) 0.0244(17) Uani 1 1 d . . .
C47 C 0.3719(3) 0.3403(6) 0.7144(3) 0.0293(19) Uani 1 1 d . . .
H47 H 0.3764 0.3989 0.7174 0.035 Uiso 1 1 calc R . .
C48 C 0.3867(3) 0.3012(6) 0.6735(3) 0.0297(19) Uani 1 1 d . . .
H48 H 0.4015 0.3326 0.6483 0.036 Uiso 1 1 calc R . .
C49 C 0.2608(4) 0.2656(6) 0.8644(4) 0.042(2) Uani 1 1 d . . .
H49 H 0.2844 0.2694 0.8921 0.050 Uiso 1 1 calc R . .
C50 C 0.2105(4) 0.2305(6) 0.8625(4) 0.048(3) Uani 1 1 d . . .
H50 H 0.1921 0.2064 0.8884 0.057 Uiso 1 1 calc R . .
C51 C 0.1903(4) 0.2363(6) 0.8148(4) 0.045(3) Uani 1 1 d . . .
H51 H 0.1558 0.2157 0.8028 0.054 Uiso 1 1 calc R . .
C52 C 0.2277(4) 0.2754(7) 0.7892(4) 0.041(2) Uani 1 1 d . . .
H52 H 0.2242 0.2874 0.7561 0.050 Uiso 1 1 calc R . .
C53 C 0.2760(4) 0.4625(6) 0.7492(4) 0.043(2) Uani 1 1 d . . .
H53 H 0.2568 0.4239 0.7290 0.052 Uiso 1 1 calc R . .
C54 C 0.2727(4) 0.5463(6) 0.7459(4) 0.046(3) Uani 1 1 d . . .
H54 H 0.2513 0.5771 0.7230 0.055 Uiso 1 1 calc R . .
C55 C 0.3073(5) 0.5802(6) 0.7835(4) 0.047(3) Uani 1 1 d . . .
H55 H 0.3128 0.6378 0.7900 0.057 Uiso 1 1 calc R . .
C56 C 0.3304(4) 0.5173(5) 0.8077(4) 0.036(2) Uani 1 1 d . . .
H56 H 0.3552 0.5222 0.8346 0.043 Uiso 1 1 calc R . .
C57 C 0.4674(4) 0.2140(5) 0.8369(3) 0.0273(18) Uani 1 1 d . . .
C58 C 0.4550(4) 0.1513(6) 0.8579(3) 0.036(2) Uani 1 1 d . . .
C59 C 0.4356(5) 0.0867(6) 0.8916(4) 0.049(3) Uani 1 1 d . . .
C60 C 0.3778(6) 0.0578(8) 0.8721(5) 0.075(4) Uani 1 1 d . . .
H60A H 0.3529 0.1058 0.8699 0.112 Uiso 1 1 calc R . .
H60B H 0.3629 0.0163 0.8938 0.112 Uiso 1 1 calc R . .
H60C H 0.3811 0.0331 0.8405 0.112 Uiso 1 1 calc R . .
C61 C 0.4288(7) 0.1286(7) 0.9395(4) 0.073(4) Uani 1 1 d . . .
H61A H 0.4650 0.1449 0.9530 0.110 Uiso 1 1 calc R . .
H61B H 0.4114 0.0899 0.9613 0.110 Uiso 1 1 calc R . .
H61C H 0.4057 0.1783 0.9352 0.110 Uiso 1 1 calc R . .
C62 C 0.4747(6) 0.0135(7) 0.8953(4) 0.064(4) Uani 1 1 d . . .
H62A H 0.5125 0.0339 0.9002 0.096 Uiso 1 1 calc R . .
H62B H 0.4718 -0.0191 0.8658 0.096 Uiso 1 1 calc R . .
H62C H 0.4652 -0.0217 0.9223 0.096 Uiso 1 1 calc R . .
C63 C 0.5139(4) 0.0954(6) 0.7148(3) 0.032(2) Uani 1 1 d . . .
C64 C 0.5083(4) 0.0235(7) 0.7297(3) 0.038(2) Uani 1 1 d . . .
C65 C 0.5049(5) -0.0686(6) 0.7367(4) 0.049(3) Uani 1 1 d . . .
C66 C 0.4485(5) -0.0927(7) 0.7517(5) 0.066(4) Uani 1 1 d . . .
H66A H 0.4394 -0.0611 0.7802 0.099 Uiso 1 1 calc R . .
H66B H 0.4478 -0.1524 0.7589 0.099 Uiso 1 1 calc R . .
H66C H 0.4215 -0.0803 0.7258 0.099 Uiso 1 1 calc R . .
C67 C 0.5498(6) -0.0943(8) 0.7737(4) 0.066(4) Uani 1 1 d . . .
H67A H 0.5420 -0.0695 0.8046 0.099 Uiso 1 1 calc R . .
H67B H 0.5856 -0.0747 0.7635 0.099 Uiso 1 1 calc R . .
H67C H 0.5504 -0.1551 0.7766 0.099 Uiso 1 1 calc R . .
C68 C 0.5190(6) -0.1071(8) 0.6877(4) 0.067(4) Uani 1 1 d . . .
H68A H 0.4887 -0.0964 0.6645 0.101 Uiso 1 1 calc R . .
H68B H 0.5242 -0.1674 0.6914 0.101 Uiso 1 1 calc R . .
H68C H 0.5528 -0.0819 0.6766 0.101 Uiso 1 1 calc R . .
C69 C 0.4884(3) 0.4361(5) 0.7765(3) 0.0272(18) Uani 1 1 d . . .
C70 C 0.4911(3) 0.5051(6) 0.7583(3) 0.031(2) Uani 1 1 d . . .
C71 C 0.4884(4) 0.5955(6) 0.7459(4) 0.040(2) Uani 1 1 d . . .
C72 C 0.4724(4) 0.6433(6) 0.7905(4) 0.045(3) Uani 1 1 d . . .
H72A H 0.4366 0.6237 0.8007 0.068 Uiso 1 1 calc R . .
H72B H 0.4702 0.7029 0.7833 0.068 Uiso 1 1 calc R . .
H72C H 0.5002 0.6339 0.8162 0.068 Uiso 1 1 calc R . .
C73 C 0.4451(5) 0.6106(8) 0.7060(5) 0.062(3) Uani 1 1 d . . .
H73A H 0.4553 0.5805 0.6773 0.092 Uiso 1 1 calc R . .
H73B H 0.4427 0.6703 0.6991 0.092 Uiso 1 1 calc R . .
H73C H 0.4092 0.5906 0.7161 0.092 Uiso 1 1 calc R . .
C74 C 0.5447(4) 0.6249(6) 0.7303(4) 0.051(3) Uani 1 1 d . . .
H74A H 0.5724 0.6139 0.7558 0.077 Uiso 1 1 calc R . .
H74B H 0.5433 0.6848 0.7236 0.077 Uiso 1 1 calc R . .
H74C H 0.5544 0.5948 0.7014 0.077 Uiso 1 1 calc R . .
C75 C 0.5396(4) 0.3162(6) 0.6539(3) 0.035(2) Uani 1 1 d . . .
C76 C 0.5514(5) 0.3769(6) 0.6323(4) 0.047(3) Uani 1 1 d . . .
C77 C 0.5710(7) 0.4364(9) 0.5962(5) 0.074(4) Uani 1 1 d . . .
C78 C 0.5310(8) 0.5068(11) 0.5856(7) 0.114(7) Uani 1 1 d . . .
H78A H 0.4947 0.4838 0.5766 0.171 Uiso 1 1 calc R . .
H78B H 0.5443 0.5406 0.5594 0.171 Uiso 1 1 calc R . .
H78C H 0.5281 0.5416 0.6141 0.171 Uiso 1 1 calc R . .
C79 C 0.5791(9) 0.3852(11) 0.5514(5) 0.116(7) Uani 1 1 d . . .
H79A H 0.6032 0.3378 0.5591 0.174 Uiso 1 1 calc R . .
H79B H 0.5960 0.4200 0.5273 0.174 Uiso 1 1 calc R . .
H79C H 0.5434 0.3648 0.5389 0.174 Uiso 1 1 calc R . .
C80 C 0.6270(7) 0.4733(10) 0.6140(6) 0.103(6) Uani 1 1 d . . .
H80A H 0.6218 0.5061 0.6429 0.154 Uiso 1 1 calc R . .
H80B H 0.6416 0.5091 0.5892 0.154 Uiso 1 1 calc R . .
H80C H 0.6530 0.4279 0.6211 0.154 Uiso 1 1 calc R . .
C81 C 0.5071(6) 0.2335(11) 0.4258(6) 0.088(5) Uani 1 1 d . . .
H81A H 0.4822 0.2358 0.3970 0.106 Uiso 1 1 calc R . .
H81B H 0.4931 0.2736 0.4493 0.106 Uiso 1 1 calc R . .
Cl1 Cl 0.50514(19) 0.1327(4) 0.45011(18) 0.1120(17) Uani 1 1 d . . .
Cl2 Cl 0.5695(3) 0.2624(6) 0.4112(3) 0.233(5) Uani 1 1 d . . .
C82 C 0.0442(9) 0.1888(9) 0.5746(9) 0.163(12) Uani 1 1 d . . .
H82A H 0.0693 0.2098 0.6005 0.195 Uiso 1 1 calc R . .
H82B H 0.0595 0.2077 0.5442 0.195 Uiso 1 1 calc R . .
Cl3 Cl 0.0487(3) 0.0862(4) 0.5754(3) 0.181(3) Uani 1 1 d . . .
Cl4 Cl -0.0124(3) 0.2346(9) 0.5795(4) 0.259(6) Uani 1 1 d . . .
C83A C 0.1831(8) 0.0518(19) 0.9350(9) 0.026(5) Uani 0.25 1 d PDU A 1
H83A H 0.1691 0.1095 0.9376 0.031 Uiso 0.25 1 calc PR A 1
H83B H 0.1672 0.0212 0.9618 0.031 Uiso 0.25 1 calc PR A 1
C83B C 0.2129(8) 0.0184(18) 0.9046(9) 0.026(5) Uani 0.25 1 d PDU A 2
H83C H 0.2311 0.0433 0.8770 0.031 Uiso 0.25 1 calc PR A 2
H83D H 0.2245 -0.0407 0.9056 0.031 Uiso 0.25 1 calc PR A 2
Cl5 Cl 0.1502(5) 0.0166(6) 0.8900(4) 0.112(3) Uani 0.50 1 d PDU . .
Cl6 Cl 0.2421(5) 0.0597(7) 0.9499(4) 0.119(3) Uani 0.50 1 d PDU . .
C84 C 0.5935(8) 0.1250(12) 0.9916(7) 0.039(4) Uani 0.50 1 d PDU . .
H84A H 0.5761 0.1676 0.9710 0.059 Uiso 0.50 1 calc PR . .
H84B H 0.6020 0.1486 1.0232 0.059 Uiso 0.50 1 calc PR . .
H84C H 0.5682 0.0779 0.9946 0.059 Uiso 0.50 1 calc PR . .
C85 C 0.6425(8) 0.0974(14) 0.9714(8) 0.051(5) Uani 0.50 1 d PDU . .
H85A H 0.6703 0.1425 0.9735 0.061 Uiso 0.50 1 calc PR . .
H85B H 0.6573 0.0492 0.9898 0.061 Uiso 0.50 1 calc PR . .
C86 C 0.6643(9) 0.0272(14) 0.8947(9) 0.066(7) Uani 0.50 1 d PDU . .
H86A H 0.6453 0.0264 0.8628 0.079 Uiso 0.50 1 calc PR . .
H86B H 0.6658 -0.0308 0.9066 0.079 Uiso 0.50 1 calc PR . .
C87 C 0.7184(8) 0.0562(14) 0.8899(8) 0.048(5) Uani 0.50 1 d PDU . .
H87A H 0.7176 0.1081 0.8715 0.073 Uiso 0.50 1 calc PR . .
H87B H 0.7398 0.0143 0.8732 0.073 Uiso 0.50 1 calc PR . .
H87C H 0.7354 0.0664 0.9215 0.073 Uiso 0.50 1 calc PR . .
O1 O 0.6339(6) 0.0750(8) 0.9253(5) 0.050(4) Uani 0.50 1 d PDU . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 174.9(2) . . ?
C1 Au1 Au3 93.8(2) . . ?
P1 Au1 Au3 90.39(6) . . ?
C1 Au1 Au2 39.1(2) . . ?
P1 Au1 Au2 144.67(6) . . ?
Au3 Au1 Au2 54.863(9) . . ?
C1 Au2 P2 177.7(2) . . ?
C1 Au2 C2 32.0(3) . . ?
P2 Au2 C2 148.3(2) . . ?
C1 Au2 Au3 90.7(2) . . ?
P2 Au2 Au3 88.96(5) . . ?
C2 Au2 Au3 122.7(2) . . ?
C1 Au2 Au1 34.9(2) . . ?
P2 Au2 Au1 144.51(5) . . ?
C2 Au2 Au1 66.8(2) . . ?
Au3 Au2 Au1 55.965(10) . . ?
C69 Au3 C57 176.8(3) . . ?
C69 Au3 Au2 102.2(2) . . ?
C57 Au3 Au2 75.7(2) . . ?
C69 Au3 Au1 101.1(2) . . ?
C57 Au3 Au1 80.4(2) . . ?
Au2 Au3 Au1 69.172(11) . . ?
C69 Au3 Au5 41.0(2) . . ?
C57 Au3 Au5 139.6(2) . . ?
Au2 Au3 Au5 135.272(14) . . ?
Au1 Au3 Au5 129.613(13) . . ?
C69 Au3 Au4 141.5(2) . . ?
C57 Au3 Au4 38.9(2) . . ?
Au2 Au3 Au4 108.594(13) . . ?
Au1 Au3 Au4 111.041(13) . . ?
Au5 Au3 Au4 100.650(12) . . ?
C57 Au4 C63 152.7(4) . . ?
C57 Au4 C58 31.7(3) . . ?
C63 Au4 C58 175.4(4) . . ?
C57 Au4 C64 175.2(4) . . ?
C63 Au4 C64 31.9(4) . . ?
C58 Au4 C64 143.7(4) . . ?
C57 Au4 Au6 115.2(2) . . ?
C63 Au4 Au6 37.6(3) . . ?
C58 Au4 Au6 146.8(3) . . ?
C64 Au4 Au6 69.5(3) . . ?
C57 Au4 Au3 36.7(2) . . ?
C63 Au4 Au3 116.0(3) . . ?
C58 Au4 Au3 68.3(2) . . ?
C64 Au4 Au3 147.9(3) . . ?
Au6 Au4 Au3 78.474(11) . . ?
C75 Au5 C69 153.5(4) . . ?
C75 Au5 C70 173.8(4) . . ?
C69 Au5 C70 31.8(3) . . ?
C75 Au5 C76 30.5(4) . . ?
C69 Au5 C76 175.9(4) . . ?
C70 Au5 C76 144.4(4) . . ?
C75 Au5 Au6 37.8(3) . . ?
C69 Au5 Au6 115.7(2) . . ?
C70 Au5 Au6 147.2(2) . . ?
C76 Au5 Au6 68.3(3) . . ?
C75 Au5 Au3 116.5(3) . . ?
C69 Au5 Au3 37.1(2) . . ?
C70 Au5 Au3 68.8(2) . . ?
C76 Au5 Au3 146.8(3) . . ?
Au6 Au5 Au3 78.722(12) . . ?
C63 Au6 C75 176.6(3) . . ?
C63 Au6 Au7 86.0(2) . . ?
C75 Au6 Au7 91.0(2) . . ?
C63 Au6 Au8 84.8(2) . . ?
C75 Au6 Au8 92.8(3) . . ?
Au7 Au6 Au8 69.515(11) . . ?
C63 Au6 Au4 40.7(2) . . ?
C75 Au6 Au4 142.7(2) . . ?
Au7 Au6 Au4 119.561(15) . . ?
Au8 Au6 Au4 116.721(15) . . ?
C63 Au6 Au5 142.8(2) . . ?
C75 Au6 Au5 40.5(2) . . ?
Au7 Au6 Au5 124.294(15) . . ?
Au8 Au6 Au5 123.532(16) . . ?
Au4 Au6 Au5 102.142(12) . . ?
C29 Au7 P3 177.2(2) . . ?
C29 Au7 C30 31.7(3) . . ?
P3 Au7 C30 145.5(2) . . ?
C29 Au7 Au6 91.9(2) . . ?
P3 Au7 Au6 90.91(5) . . ?
C30 Au7 Au6 123.5(2) . . ?
C29 Au7 Au8 36.1(2) . . ?
P3 Au7 Au8 146.68(5) . . ?
C30 Au7 Au8 67.8(2) . . ?
Au6 Au7 Au8 55.913(10) . . ?
C29 Au8 P4 174.0(3) . . ?
C29 Au8 Au6 94.4(3) . . ?
P4 Au8 Au6 91.59(6) . . ?
C29 Au8 Au7 39.9(3) . . ?
P4 Au8 Au7 146.09(6) . . ?
Au6 Au8 Au7 54.572(10) . . ?
N2 P1 N1 106.7(4) . . ?
N2 P1 C15 103.6(4) . . ?
N1 P1 C15 104.4(4) . . ?
N2 P1 Au1 112.4(3) . . ?
N1 P1 Au1 109.6(2) . . ?
C15 P1 Au1 119.2(3) . . ?
N3 P2 N4 107.9(4) . . ?
N3 P2 C46 103.2(4) . . ?
N4 P2 C46 103.1(4) . . ?
N3 P2 Au2 110.9(3) . . ?
N4 P2 Au2 110.3(3) . . ?
C46 P2 Au2 120.6(3) . . ?
N6 P3 N5 109.1(4) . . ?
N6 P3 C18 102.9(4) . . ?
N5 P3 C18 102.5(4) . . ?
N6 P3 Au7 110.1(3) . . ?
N5 P3 Au7 109.4(3) . . ?
C18 P3 Au7 122.1(3) . . ?
N8 P4 N7 110.0(4) . . ?
N8 P4 C43 102.6(4) . . ?
N7 P4 C43 102.4(4) . . ?
N8 P4 Au8 109.5(3) . . ?
N7 P4 Au8 110.3(3) . . ?
C43 P4 Au8 121.3(3) . . ?
F6 P5 F4 179.5(4) . . ?
F6 P5 F2 89.4(5) . . ?
F4 P5 F2 90.6(5) . . ?
F6 P5 F1 88.7(5) . . ?
F4 P5 F1 91.3(5) . . ?
F2 P5 F1 177.8(5) . . ?
F6 P5 F5 90.1(4) . . ?
F4 P5 F5 90.4(4) . . ?
F2 P5 F5 91.7(4) . . ?
F1 P5 F5 89.4(4) . . ?
F6 P5 F3 88.6(4) . . ?
F4 P5 F3 90.9(4) . . ?
F2 P5 F3 89.3(4) . . ?
F1 P5 F3 89.6(4) . . ?
F5 P5 F3 178.3(4) . . ?
F10 P6 F7 89.6(4) . . ?
F10 P6 F9 90.6(4) . . ?
F7 P6 F9 90.6(4) . . ?
F10 P6 F12 178.4(4) . . ?
F7 P6 F12 89.8(4) . . ?
F9 P6 F12 91.0(3) . . ?
F10 P6 F8 90.8(4) . . ?
F7 P6 F8 178.8(4) . . ?
F9 P6 F8 90.6(4) . . ?
F12 P6 F8 89.7(4) . . ?
F10 P6 F11 89.5(3) . . ?
F7 P6 F11 89.2(3) . . ?
F9 P6 F11 179.8(4) . . ?
F12 P6 F11 88.9(3) . . ?
F8 P6 F11 89.6(3) . . ?
C7 N1 C10 109.5(8) . . ?
C7 N1 P1 124.6(6) . . ?
C10 N1 P1 125.9(6) . . ?
C11 N2 C14 106.6(8) . . ?
C11 N2 P1 124.2(7) . . ?
C14 N2 P1 127.1(7) . . ?
C53 N3 C56 107.5(8) . . ?
C53 N3 P2 127.4(6) . . ?
C56 N3 P2 125.1(7) . . ?
C52 N4 C49 106.7(8) . . ?
C52 N4 P2 127.8(7) . . ?
C49 N4 P2 125.4(7) . . ?
C21 N5 C24 107.7(8) . . ?
C21 N5 P3 125.6(7) . . ?
C24 N5 P3 126.7(7) . . ?
C25 N6 C28 107.8(7) . . ?
C25 N6 P3 125.3(6) . . ?
C28 N6 P3 126.9(6) . . ?
C39 N7 C42 107.7(8) . . ?
C39 N7 P4 128.7(7) . . ?
C42 N7 P4 123.6(7) . . ?
C35 N8 C38 109.5(9) . . ?
C35 N8 P4 126.5(8) . . ?
C38 N8 P4 122.4(7) . . ?
C2 C1 Au1 173.9(8) . . ?
C2 C1 Au2 78.0(6) . . ?
Au1 C1 Au2 105.9(4) . . ?
C1 C2 C3 163.8(9) . . ?
C1 C2 Au2 70.0(6) . . ?
C3 C2 Au2 125.9(6) . . ?
C2 C3 C4 110.2(9) . . ?
C2 C3 C5 109.7(9) . . ?
C4 C3 C5 111.6(9) . . ?
C2 C3 C6 105.4(8) . . ?
C4 C3 C6 108.8(10) . . ?
C5 C3 C6 110.9(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 107.0(9) . . ?
C8 C7 H7 126.5 . . ?
N1 C7 H7 126.5 . . ?
C7 C8 C9 108.2(9) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
C10 C9 C8 108.8(9) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
C9 C10 N1 106.5(9) . . ?
C9 C10 H10 126.8 . . ?
N1 C10 H10 126.8 . . ?
C12 C11 N2 108.6(9) . . ?
C12 C11 H11 125.7 . . ?
N2 C11 H11 125.7 . . ?
C11 C12 C13 107.7(9) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
C14 C13 C12 107.8(9) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
C13 C14 N2 109.3(9) . . ?
C13 C14 H14 125.4 . . ?
N2 C14 H14 125.4 . . ?
C16 C15 C20 119.7(7) . . ?
C16 C15 P1 120.6(6) . . ?
C20 C15 P1 119.7(6) . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.8(7) . . ?
C17 C18 P3 119.3(6) . . ?
C19 C18 P3 120.8(6) . . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.0(8) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 N5 108.1(9) . . ?
C22 C21 H21 125.9 . . ?
N5 C21 H21 125.9 . . ?
C21 C22 C23 108.6(9) . . ?
C21 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
C24 C23 C22 107.4(9) . . ?
C24 C23 H23 126.3 . . ?
C22 C23 H23 126.3 . . ?
C23 C24 N5 108.1(9) . . ?
C23 C24 H24 125.9 . . ?
N5 C24 H24 125.9 . . ?
C26 C25 N6 108.3(8) . . ?
C26 C25 H25 125.9 . . ?
N6 C25 H25 125.9 . . ?
C25 C26 C27 108.2(9) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
C28 C27 C26 108.0(9) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
C27 C28 N6 107.7(8) . . ?
C27 C28 H28 126.1 . . ?
N6 C28 H28 126.1 . . ?
C30 C29 Au8 177.1(8) . . ?
C30 C29 Au7 78.7(6) . . ?
Au8 C29 Au7 104.0(4) . . ?
C29 C30 C31 165.8(9) . . ?
C29 C30 Au7 69.6(6) . . ?
C31 C30 Au7 124.0(6) . . ?
C30 C31 C33 108.3(8) . . ?
C30 C31 C32 111.6(7) . . ?
C33 C31 C32 112.2(9) . . ?
C30 C31 C34 105.9(8) . . ?
C33 C31 C34 111.9(9) . . ?
C32 C31 C34 106.8(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N8 105.6(12) . . ?
C36 C35 H35 127.2 . . ?
N8 C35 H35 127.2 . . ?
C35 C36 C37 109.5(11) . . ?
C35 C36 H36 125.2 . . ?
C37 C36 H36 125.2 . . ?
C38 C37 C36 107.8(12) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 H37 126.1 . . ?
C37 C38 N8 107.6(11) . . ?
C37 C38 H38 126.2 . . ?
N8 C38 H38 126.2 . . ?
C40 C39 N7 108.3(10) . . ?
C40 C39 H39 125.9 . . ?
N7 C39 H39 125.9 . . ?
C39 C40 C41 108.4(11) . . ?
C39 C40 H40 125.8 . . ?
C41 C40 H40 125.8 . . ?
C42 C41 C40 108.3(11) . . ?
C42 C41 H41 125.8 . . ?
C40 C41 H41 125.8 . . ?
C41 C42 N7 107.2(10) . . ?
C41 C42 H42 126.4 . . ?
N7 C42 H42 126.4 . . ?
C48 C43 C44 120.0(8) . . ?
C48 C43 P4 120.0(7) . . ?
C44 C43 P4 120.0(7) . . ?
C43 C44 C45 119.9(8) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.5(8) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 119.8(8) . . ?
C47 C46 P2 121.2(6) . . ?
C45 C46 P2 119.0(7) . . ?
C48 C47 C46 120.8(8) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 119.9(8) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 N4 109.1(10) . . ?
C50 C49 H49 125.4 . . ?
N4 C49 H49 125.4 . . ?
C49 C50 C51 107.0(10) . . ?
C49 C50 H50 126.5 . . ?
C51 C50 H50 126.5 . . ?
C52 C51 C50 108.8(9) . . ?
C52 C51 H51 125.6 . . ?
C50 C51 H51 125.6 . . ?
C51 C52 N4 108.4(10) . . ?
C51 C52 H52 125.8 . . ?
N4 C52 H52 125.8 . . ?
C54 C53 N3 108.6(9) . . ?
C54 C53 H53 125.7 . . ?
N3 C53 H53 125.7 . . ?
C53 C54 C55 107.4(10) . . ?
C53 C54 H54 126.3 . . ?
C55 C54 H54 126.3 . . ?
C56 C55 C54 108.2(9) . . ?
C56 C55 H55 125.9 . . ?
C54 C55 H55 125.9 . . ?
C55 C56 N3 108.3(9) . . ?
C55 C56 H56 125.8 . . ?
N3 C56 H56 125.8 . . ?
C58 C57 Au3 172.4(8) . . ?
C58 C57 Au4 82.2(6) . . ?
Au3 C57 Au4 104.4(4) . . ?
C57 C58 C59 167.8(9) . . ?
C57 C58 Au4 66.1(6) . . ?
C59 C58 Au4 126.0(7) . . ?
C58 C59 C62 111.7(9) . . ?
C58 C59 C61 107.4(8) . . ?
C62 C59 C61 112.0(11) . . ?
C58 C59 C60 106.7(10) . . ?
C62 C59 C60 110.4(10) . . ?
C61 C59 C60 108.4(11) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 Au6 175.3(8) . . ?
C64 C63 Au4 82.8(6) . . ?
Au6 C63 Au4 101.8(4) . . ?
C63 C64 C65 167.1(10) . . ?
C63 C64 Au4 65.2(6) . . ?
C65 C64 Au4 127.6(7) . . ?
C64 C65 C66 110.4(9) . . ?
C64 C65 C67 108.3(10) . . ?
C66 C65 C67 112.0(11) . . ?
C64 C65 C68 105.2(9) . . ?
C66 C65 C68 112.2(11) . . ?
C67 C65 C68 108.4(9) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 Au3 177.1(7) . . ?
C70 C69 Au5 79.9(6) . . ?
Au3 C69 Au5 102.0(3) . . ?
C69 C70 C71 167.4(9) . . ?
C69 C70 Au5 68.4(6) . . ?
C71 C70 Au5 124.2(7) . . ?
C70 C71 C73 110.3(9) . . ?
C70 C71 C74 109.7(8) . . ?
C73 C71 C74 110.0(9) . . ?
C70 C71 C72 107.8(8) . . ?
C73 C71 C72 109.2(9) . . ?
C74 C71 C72 109.8(9) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 Au6 173.7(9) . . ?
C76 C75 Au5 83.9(7) . . ?
Au6 C75 Au5 101.7(4) . . ?
C75 C76 C77 164.9(11) . . ?
C75 C76 Au5 65.6(7) . . ?
C77 C76 Au5 129.5(8) . . ?
C76 C77 C78 113.2(13) . . ?
C76 C77 C79 105.8(12) . . ?
C78 C77 C79 110.3(15) . . ?
C76 C77 C80 109.0(12) . . ?
C78 C77 C80 109.1(14) . . ?
C79 C77 C80 109.4(14) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl2 C81 Cl1 113.1(9) . . ?
Cl2 C81 H81A 109.0 . . ?
Cl1 C81 H81A 109.0 . . ?
Cl2 C81 H81B 109.0 . . ?
Cl1 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
Cl4 C82 Cl3 121.6(13) . . ?
Cl4 C82 H82A 106.9 . . ?
Cl3 C82 H82A 106.9 . . ?
Cl4 C82 H82B 106.9 . . ?
Cl3 C82 H82B 106.9 . . ?
H82A C82 H82B 106.7 . . ?
Cl6 C83A Cl5 135.4(19) . . ?
Cl6 C83A H83A 103.3 . . ?
Cl5 C83A H83A 103.3 . . ?
Cl6 C83A H83B 103.3 . . ?
Cl5 C83A H83B 103.3 . . ?
H83A C83A H83B 105.2 . . ?
Cl5 C83B Cl6 128.5(17) . . ?
Cl5 C83B H83C 105.2 . . ?
Cl6 C83B H83C 105.2 . . ?
Cl5 C83B H83D 105.2 . . ?
Cl6 C83B H83D 105.2 . . ?
H83C C83B H83D 105.9 . . ?
C83B Cl5 C83A 47.4(15) . . ?
C83A Cl6 C83B 48.5(16) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O1 C85 C84 111.5(18) . . ?
O1 C85 H85A 109.3 . . ?
C84 C85 H85A 109.3 . . ?
O1 C85 H85B 109.3 . . ?
C84 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
O1 C86 C87 113.4(19) . . ?
O1 C86 H86A 108.9 . . ?
C87 C86 H86A 108.9 . . ?
O1 C86 H86B 108.9 . . ?
C87 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 O1 C86 132.4(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.990(9) . ?
Au1 P1 2.245(2) . yes
Au1 Au3 2.9633(4) . yes
Au1 Au2 3.3421(4) . yes
Au2 C1 2.194(9) . ?
Au2 P2 2.255(2) . yes
Au2 C2 2.284(9) . ?
Au2 Au3 2.9242(4) . yes
Au3 C69 1.983(9) . ?
Au3 C57 2.008(9) . ?
Au3 Au5 3.2198(5) . yes
Au3 Au4 3.2542(4) . yes
Au4 C57 2.111(8) . ?
Au4 C63 2.126(9) . ?
Au4 C58 2.287(9) . ?
Au4 C64 2.323(9) . ?
Au4 Au6 3.1939(5) . yes
Au5 C75 2.131(8) . ?
Au5 C69 2.158(8) . ?
Au5 C70 2.286(9) . ?
Au5 C76 2.328(11) . ?
Au5 Au6 3.2116(5) . yes
Au6 C63 1.989(10) . ?
Au6 C75 2.009(11) . ?
Au6 Au7 2.8798(4) . yes
Au6 Au8 2.9270(5) . yes
Au7 C29 2.190(9) . ?
Au7 P3 2.249(2) . yes
Au7 C30 2.291(8) . ?
Au7 Au8 3.3107(5) . yes
Au8 C29 2.008(9) . ?
Au8 P4 2.251(2) . yes
P1 N2 1.657(8) . ?
P1 N1 1.706(8) . ?
P1 C15 1.798(8) . ?
P2 N3 1.677(8) . ?
P2 N4 1.685(7) . ?
P2 C46 1.812(8) . ?
P3 N6 1.678(7) . ?
P3 N5 1.693(7) . ?
P3 C18 1.804(8) . ?
P4 N8 1.672(8) . ?
P4 N7 1.684(8) . ?
P4 C43 1.816(9) . ?
P5 F6 1.581(8) . ?
P5 F4 1.582(8) . ?
P5 F2 1.587(7) . ?
P5 F1 1.590(7) . ?
P5 F5 1.592(6) . ?
P5 F3 1.608(6) . ?
P6 F10 1.589(7) . ?
P6 F7 1.590(7) . ?
P6 F9 1.591(6) . ?
P6 F12 1.592(6) . ?
P6 F8 1.593(6) . ?
P6 F11 1.621(5) . ?
N1 C7 1.373(12) . ?
N1 C10 1.394(11) . ?
N2 C11 1.399(12) . ?
N2 C14 1.404(11) . ?
N3 C53 1.381(13) . ?
N3 C56 1.406(11) . ?
N4 C52 1.392(11) . ?
N4 C49 1.392(13) . ?
N5 C21 1.389(12) . ?
N5 C24 1.403(11) . ?
N6 C25 1.383(11) . ?
N6 C28 1.391(11) . ?
N7 C39 1.399(12) . ?
N7 C42 1.431(12) . ?
N8 C35 1.387(13) . ?
N8 C38 1.394(13) . ?
C1 C2 1.236(12) . ?
C2 C3 1.488(12) . ?
C3 C4 1.515(16) . ?
C3 C5 1.532(16) . ?
C3 C6 1.533(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.346(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.336(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.361(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.424(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.343(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.400(12) . ?
C15 C20 1.401(12) . ?
C16 C17 1.389(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(12) . ?
C19 C20 1.376(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.337(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.426(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.343(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.348(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.356(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.229(12) . ?
C30 C31 1.483(12) . ?
C31 C33 1.519(15) . ?
C31 C32 1.527(13) . ?
C31 C34 1.531(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.364(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.341(16) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.337(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.441(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.340(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.378(12) . ?
C43 C44 1.387(13) . ?
C44 C45 1.394(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(12) . ?
C47 C48 1.370(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.345(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.412(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.337(14) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.351(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.428(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.331(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.212(13) . ?
C58 C59 1.493(14) . ?
C59 C62 1.513(15) . ?
C59 C61 1.519(15) . ?
C59 C60 1.558(18) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.238(14) . ?
C64 C65 1.494(14) . ?
C65 C66 1.502(17) . ?
C65 C67 1.531(15) . ?
C65 C68 1.558(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.222(12) . ?
C70 C71 1.495(13) . ?
C71 C73 1.526(16) . ?
C71 C74 1.527(13) . ?
C71 C72 1.532(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.188(14) . ?
C76 C77 1.485(17) . ?
C77 C78 1.51(2) . ?
C77 C79 1.521(19) . ?
C77 C80 1.55(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 Cl2 1.652(17) . ?
C81 Cl1 1.759(18) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 Cl4 1.572(19) . ?
C82 Cl3 1.652(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83A Cl6 1.483(16) . ?
C83A Cl5 1.575(16) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83B Cl5 1.564(16) . ?
C83B Cl6 1.578(16) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84 C85 1.41(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O1 1.35(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O1 1.388(10) . ?
C86 C87 1.41(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181895
