#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:14:10 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574281.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_1574281
loop_
_publ_author_name
'Mutoh, Katsuya'
'Yahagi, Teppei'
'Takano, Shinjiro'
'Kawakita, Sonomi'
'Iwasa, Takeshi'
'Taketsugu, Tetsuya'
'Tsukuda, Tatsuya'
'Nakashima, Takuya'
_publ_section_title
;
 A nearly perfect icosahedral Ir@Au12 superatom with superior
 photoluminescence obtained by ligand engineering
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8240
_journal_page_last               8246
_journal_paper_doi               10.1039/D5SC00561B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C168 H144 Au12 Cl24 F12 Ir P14'
_chemical_formula_weight         6231.00
_chemical_name_common
'[IrAu12(bbpe)6](PF6)3 DCM-MeOH/Ether Octahedron'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.8392(3)
_cell_length_b                   18.8392(3)
_cell_length_c                   46.1573(13)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.3715
_cell_measurement_theta_min      2.5350
_cell_volume                     14187.2(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON 3'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            49960
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.483
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'intense yellow'
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8709
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.654
_refine_diff_density_min         -2.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+431.3457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5374
_reflns_number_total             5795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00561b2.cif
_cod_data_source_block           20231222IrAu12bbpe_PF6
_cod_depositor_comments          'Adding full bibliography for 1574281.cif.'
_cod_original_cell_volume        14187.2(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1574281
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.51385(2) 0.30995(2) 0.34503(2) 0.02690(10) Uani d . . . 1 . .
Au Au2 0.58453(2) 0.23924(2) 0.38036(2) 0.02689(10) Uani d . . . 1 . .
Ir Ir1 0.666667 0.333333 0.333333 0.02195(15) Uani d T P S 1 . .
P P1 0.38845(15) 0.26990(17) 0.36510(6) 0.0455(6) Uani d . . . 1 . .
P P2 0.48938(15) 0.16897(17) 0.41542(5) 0.0450(6) Uani d . . . 1 . .
P P3 0.333333 0.666667 0.41672(13) 0.0660(14) Uani d TU P DS 1 . .
C C1A 0.3556(5) 0.3374(6) 0.3788(2) 0.080(3) Uani d U . G 1 . .
C C1B 0.2754(5) 0.3127(6) 0.3708(2) 0.078(3) Uani d U . G 1 . .
C C1C 0.2375(5) 0.3548(7) 0.3812(3) 0.101(3) Uani d U . G 1 . .
H H1C 0.182690 0.337851 0.375820 0.121000 Uiso calc U . R 1 . .
C C1D 0.2799(7) 0.4216(7) 0.3996(3) 0.128(4) Uani d U . G 1 . .
H H1D 0.254066 0.450306 0.406671 0.153000 Uiso calc U . R 1 . .
C C1E 0.3602(7) 0.4463(7) 0.4075(3) 0.132(4) Uani d U . G 1 . .
H H1E 0.389158 0.491941 0.420016 0.158000 Uiso calc U . R 1 . .
C C1F 0.3980(5) 0.4042(7) 0.3971(2) 0.113(4) Uani d U . G 1 . .
H H1F 0.452875 0.421119 0.402509 0.135000 Uiso calc U . R 1 . .
C C1G 0.2923(4) 0.2106(6) 0.3471(2) 0.080(3) Uani d U . G 1 . .
C C1H 0.2391(5) 0.2399(6) 0.3528(2) 0.078(3) Uani d U . G 1 . .
C C1I 0.1596(5) 0.1989(7) 0.3420(3) 0.108(4) Uani d U . G 1 . .
H H1I 0.123229 0.218856 0.345946 0.129000 Uiso calc U . R 1 . .
C C1J 0.1333(5) 0.1285(8) 0.3254(3) 0.133(4) Uani d U . G 1 . .
H H1J 0.078998 0.100474 0.317984 0.160000 Uiso calc U . R 1 . .
C C1K 0.1865(7) 0.0993(6) 0.3196(3) 0.137(4) Uani d U . G 1 . .
H H1K 0.168554 0.051199 0.308269 0.164000 Uiso calc U . R 1 . .
C C1L 0.2660(6) 0.1403(6) 0.3305(3) 0.111(4) Uani d U . G 1 . .
H H1L 0.302342 0.120306 0.326515 0.133000 Uiso calc U . R 1 . .
F F31 0.2660(7) 0.6108(7) 0.4341(3) 0.204(5) Uani d U . D 1 . .
F F32 0.2784(7) 0.6792(10) 0.3981(3) 0.197(5) Uani d U . D 1 . .
C C1M 0.3594(12) 0.1804(14) 0.3901(4) 0.045(3) Uani d U P . 0.5 A 1
H H1M1 0.301411 0.156938 0.395919 0.055000 Uiso calc U P R 0.5 A 1
H H1M2 0.364591 0.137433 0.379536 0.055000 Uiso calc U P R 0.5 A 1
C C1N 0.3848(12) 0.2320(13) 0.4031(4) 0.045(3) Uani d U P . 0.5 A 2
H H1N1 0.431999 0.274425 0.414145 0.054000 Uiso calc U P R 0.5 A 2
H H1N2 0.334047 0.223322 0.412634 0.054000 Uiso calc U P R 0.5 A 2
C C2A 0.4418(6) 0.0608(5) 0.42171(19) 0.078(3) Uani d U . G 1 . .
C C2B 0.4358(6) 0.0432(5) 0.45115(18) 0.076(3) Uani d U . G 1 . .
C C2C 0.3955(7) -0.0378(6) 0.46048(19) 0.103(4) Uani d U . G 1 . .
H H2C 0.391426 -0.049858 0.480603 0.124000 Uiso calc U . R 1 . .
C C2D 0.3613(8) -0.1012(5) 0.4404(3) 0.131(5) Uani d U . G 1 . .
H H2D 0.333745 -0.156525 0.446760 0.157000 Uiso calc U . R 1 . .
C C2E 0.3673(8) -0.0835(6) 0.4109(2) 0.139(5) Uani d U . G 1 . .
H H2E 0.343853 -0.126836 0.397200 0.166000 Uiso calc U . R 1 . .
C C2F 0.4075(7) -0.0025(7) 0.40160(17) 0.116(4) Uani d U . G 1 . .
H H2F 0.411643 0.009520 0.381483 0.139000 Uiso calc U . R 1 . .
C C2G 0.5051(7) 0.1881(6) 0.45361(15) 0.077(3) Uani d U . G 1 . .
C C2H 0.4722(6) 0.1155(5) 0.46932(19) 0.076(3) Uani d U . G 1 . .
C C2I 0.4740(7) 0.1177(6) 0.49942(19) 0.107(4) Uani d U . G 1 . .
H H2I 0.451495 0.068146 0.510162 0.129000 Uiso calc U . R 1 . .
C C2J 0.5087(8) 0.1925(8) 0.51381(15) 0.135(5) Uani d U . G 1 . .
H H2J 0.509947 0.194026 0.534388 0.162000 Uiso calc U . R 1 . .
C C2K 0.5416(8) 0.2651(6) 0.4981(2) 0.138(5) Uani d U . G 1 . .
H H2K 0.565343 0.316205 0.507938 0.166000 Uiso calc U . R 1 . .
C C2L 0.5398(8) 0.2629(5) 0.4680(2) 0.111(4) Uani d U . G 1 . .
H H2L 0.562288 0.312504 0.457262 0.133000 Uiso calc U . R 1 . .
C C2M 0.4125(11) 0.2044(13) 0.4170(4) 0.042(3) Uani d U P . 0.5 A 1
H H2M1 0.377138 0.180239 0.434189 0.051000 Uiso calc U P R 0.5 A 1
H H2M2 0.441659 0.264759 0.419096 0.051000 Uiso calc U P R 0.5 A 1
C C2N 0.3870(12) 0.1538(13) 0.4039(5) 0.044(3) Uani d U P . 0.5 A 2
H H2N1 0.373608 0.128489 0.384396 0.053000 Uiso calc U P R 0.5 A 2
H H2N2 0.344463 0.115358 0.417482 0.053000 Uiso calc U P R 0.5 A 2
Cl Cl10 0.2054(9) -0.1275(8) 0.5080(3) 0.139(4) Uani d U P D 0.5 B 1
Cl Cl12 0.2220(14) -0.0142(13) 0.5516(3) 0.195(6) Uani d U P D 0.5 B 1
Cl Cl16 0.1616(12) -0.1328(9) 0.5224(4) 0.203(7) Uani d U P D 0.5 B 2
Cl Cl17 0.2802(7) 0.0223(9) 0.5453(2) 0.140(4) Uani d U P D 0.5 B 2
C C11 0.2196(15) -0.0301(9) 0.5152(4) 0.168(6) Uani d U . D 1 . .
H H11A 0.271717 0.012049 0.506362 0.202000 Uiso calc U . R 1 B 1
H H11B 0.174360 -0.025147 0.506373 0.202000 Uiso calc U . R 1 B 1
Cl Cl13 -0.1045(10) -0.1323(8) 0.3914(3) 0.137(4) Uani d U P D 0.5 C 1
Cl Cl15 -0.2086(14) -0.2166(8) 0.4390(4) 0.212(7) Uani d U P D 0.5 C 1
Cl Cl18 -0.0934(12) -0.1586(11) 0.4098(5) 0.204(6) Uani d U P D 0.5 C 2
Cl Cl19 -0.2546(8) -0.2075(7) 0.4289(4) 0.144(4) Uani d U P D 0.5 C 2
C C14 -0.1566(11) -0.1240(11) 0.4218(5) 0.170(6) Uani d U . D 1 . .
H H14A -0.116799 -0.082284 0.435279 0.204000 Uiso calc U . R 1 C 1
H H14B -0.195583 -0.106298 0.415472 0.204000 Uiso calc U . R 1 C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
Ir Ir -1.4442 7.9887 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 Ir1 . . 164.24(6) ?
P1 Au1 Au2 . . 105.27(6) ?
Ir1 Au1 Au2 . . 58.964(8) ?
P1 Au1 Au2 . 3_665 116.08(8) ?
Ir1 Au1 Au2 . 3_665 58.110(8) ?
Au2 Au1 Au2 . 3_665 60.797(13) ?
P1 Au1 Au1 . 17 134.19(7) ?
Ir1 Au1 Au1 . 17 58.107(2) ?
Au2 Au1 Au1 . 17 108.846(9) ?
Au2 Au1 Au1 3_665 17 60.006(9) ?
P1 Au1 Au2 . 17 134.22(7) ?
Ir1 Au1 Au2 . 17 58.109(8) ?
Au2 Au1 Au2 . 17 108.841(14) ?
Au2 Au1 Au2 3_665 17 106.944(14) ?
Au1 Au1 Au2 17 17 58.408(11) ?
P1 Au1 Au1 . 18_545 116.14(7) ?
Ir1 Au1 Au1 . 18_545 58.106(2) ?
Au2 Au1 Au1 . 18_545 60.796(9) ?
Au2 Au1 Au1 3_665 18_545 108.374(9) ?
Au1 Au1 Au1 17 18_545 106.931(12) ?
Au2 Au1 Au1 17 18_545 59.992(11) ?
P2 Au2 Ir1 . . 164.27(6) ?
P2 Au2 Au1 . . 105.31(6) ?
Ir1 Au2 Au1 . . 58.963(8) ?
P2 Au2 Au1 . 2_655 134.14(7) ?
Ir1 Au2 Au1 . 2_655 58.110(8) ?
Au1 Au2 Au1 . 2_655 108.845(15) ?
P2 Au2 Au2 . 3_665 116.17(8) ?
Ir1 Au2 Au2 . 3_665 58.106(5) ?
Au1 Au2 Au2 . 3_665 60.789(12) ?
Au1 Au2 Au2 2_655 3_665 106.940(10) ?
P2 Au2 Au2 . 2_655 134.21(7) ?
Ir1 Au2 Au2 . 2_655 58.107(5) ?
Au1 Au2 Au2 . 2_655 108.839(10) ?
Au1 Au2 Au2 2_655 2_655 58.411(11) ?
Au2 Au2 Au2 3_665 2_655 60.000000 ?
P2 Au2 Au1 . 18_545 116.08(8) ?
Ir1 Au2 Au1 . 18_545 58.106(8) ?
Au1 Au2 Au1 . 18_545 60.796(8) ?
Au1 Au2 Au1 2_655 18_545 60.000(8) ?
Au2 Au2 Au1 3_665 18_545 108.368(9) ?
Au2 Au2 Au1 2_655 18_545 106.937(9) ?
Au1 Ir1 Au1 2_655 17 180.000000 ?
Au1 Ir1 Au2 2_655 3_665 116.213(9) ?
Au1 Ir1 Au2 17 3_665 63.790(9) ?
Au1 Ir1 Au1 2_655 3_665 116.217(4) ?
Au1 Ir1 Au1 17 3_665 63.786(4) ?
Au2 Ir1 Au1 3_665 3_665 62.071(9) ?
Au1 Ir1 Au1 2_655 . 116.214(4) ?
Au1 Ir1 Au1 17 . 63.785(4) ?
Au2 Ir1 Au1 3_665 . 63.780(9) ?
Au1 Ir1 Au1 3_665 . 116.214(4) ?
Au1 Ir1 Au1 2_655 18_545 63.783(4) ?
Au1 Ir1 Au1 17 18_545 116.215(4) ?
Au2 Ir1 Au1 3_665 18_545 117.932(9) ?
Au1 Ir1 Au1 3_665 18_545 180.000000 ?
Au1 Ir1 Au1 . 18_545 63.789(4) ?
Au1 Ir1 Au2 2_655 . 63.776(9) ?
Au1 Ir1 Au2 17 . 116.225(9) ?
Au2 Ir1 Au2 3_665 . 63.785(10) ?
Au1 Ir1 Au2 3_665 . 116.215(9) ?
Au1 Ir1 Au2 . . 62.073(8) ?
Au1 Ir1 Au2 18_545 . 63.788(9) ?
Au1 Ir1 Au2 2_655 2_655 62.071(8) ?
Au1 Ir1 Au2 17 2_655 117.932(9) ?
Au2 Ir1 Au2 3_665 2_655 63.785(10) ?
Au1 Ir1 Au2 3_665 2_655 63.779(9) ?
Au1 Ir1 Au2 . 2_655 116.217(9) ?
Au1 Ir1 Au2 18_545 2_655 116.222(9) ?
Au2 Ir1 Au2 . 2_655 63.786(10) ?
Au1 Ir1 Au1 2_655 16_655 63.788(4) ?
Au1 Ir1 Au1 17 16_655 116.213(4) ?
Au2 Ir1 Au1 3_665 16_655 116.223(9) ?
Au1 Ir1 Au1 3_665 16_655 63.787(4) ?
Au1 Ir1 Au1 . 16_655 180.000000 ?
Au1 Ir1 Au1 18_545 16_655 116.210(4) ?
Au2 Ir1 Au1 . 16_655 117.930(8) ?
Au2 Ir1 Au1 2_655 16_655 63.787(9) ?
Au1 Ir1 Au2 2_655 17 117.927(8) ?
Au1 Ir1 Au2 17 17 62.070(8) ?
Au2 Ir1 Au2 3_665 17 116.218(10) ?
Au1 Ir1 Au2 3_665 17 116.222(9) ?
Au1 Ir1 Au2 . 17 63.785(9) ?
Au1 Ir1 Au2 18_545 17 63.777(9) ?
Au2 Ir1 Au2 . 17 116.216(10) ?
Au2 Ir1 Au2 2_655 17 180.000000 ?
Au1 Ir1 Au2 16_655 17 116.211(9) ?
Au1 Ir1 Au2 2_655 16_655 116.221(9) ?
Au1 Ir1 Au2 17 16_655 63.778(9) ?
Au2 Ir1 Au2 3_665 16_655 116.218(10) ?
Au1 Ir1 Au2 3_665 16_655 63.786(9) ?
Au1 Ir1 Au2 . 16_655 117.929(9) ?
Au1 Ir1 Au2 18_545 16_655 116.211(9) ?
Au2 Ir1 Au2 . 16_655 180.000000 ?
Au2 Ir1 Au2 2_655 16_655 116.213(10) ?
Au1 Ir1 Au2 16_655 16_655 62.067(9) ?
Au2 Ir1 Au2 17 16_655 63.785(10) ?
Au1 Ir1 Au2 2_655 18_545 63.785(9) ?
Au1 Ir1 Au2 17 18_545 116.213(9) ?
Au2 Ir1 Au2 3_665 18_545 180.000000 ?
Au1 Ir1 Au2 3_665 18_545 117.930(9) ?
Au1 Ir1 Au2 . 18_545 116.221(9) ?
Au1 Ir1 Au2 18_545 18_545 62.067(8) ?
Au2 Ir1 Au2 . 18_545 116.214(10) ?
Au2 Ir1 Au2 2_655 18_545 116.213(10) ?
Au1 Ir1 Au2 16_655 18_545 63.776(9) ?
Au2 Ir1 Au2 17 18_545 63.784(10) ?
Au2 Ir1 Au2 16_655 18_545 63.784(10) ?
C1A P1 C1G . . 90.3(4) ?
C1A P1 C1N . . 88.9(7) ?
C1G P1 C1N . . 111.3(8) ?
C1A P1 C1M . . 111.9(8) ?
C1G P1 C1M . . 88.6(7) ?
C1A P1 Au1 . . 125.3(4) ?
C1G P1 Au1 . . 125.1(3) ?
C1N P1 Au1 . . 109.8(6) ?
C1M P1 Au1 . . 109.4(6) ?
C2A P2 C2G . . 90.5(4) ?
C2A P2 C2M . . 111.2(7) ?
C2G P2 C2M . . 88.3(7) ?
C2A P2 C2N . . 88.9(7) ?
C2G P2 C2N . . 111.2(7) ?
C2A P2 Au2 . . 125.1(3) ?
C2G P2 Au2 . . 125.2(4) ?
C2M P2 Au2 . . 110.1(6) ?
C2N P2 Au2 . . 109.6(6) ?
F31 P3 F31 3_565 . 91.4(6) ?
F31 P3 F31 3_565 2_665 91.4(6) ?
F31 P3 F31 . 2_665 91.4(6) ?
F31 P3 F32 3_565 . 89.5(5) ?
F31 P3 F32 . . 90.6(6) ?
F31 P3 F32 2_665 . 177.8(8) ?
F31 P3 F32 3_565 3_565 90.6(6) ?
F31 P3 F32 . 3_565 177.8(8) ?
F31 P3 F32 2_665 3_565 89.5(5) ?
F32 P3 F32 . 3_565 88.5(6) ?
F31 P3 F32 3_565 2_665 177.8(8) ?
F31 P3 F32 . 2_665 89.5(5) ?
F31 P3 F32 2_665 2_665 90.6(6) ?
F32 P3 F32 . 2_665 88.5(6) ?
F32 P3 F32 3_565 2_665 88.5(6) ?
C1B C1A C1F . . 120.000000 ?
C1B C1A P1 . . 112.0(6) ?
C1F C1A P1 . . 127.8(6) ?
C1A C1B C1C . . 120.000000 ?
C1A C1B C1H . . 112.8(7) ?
C1C C1B C1H . . 127.1(7) ?
C1B C1C C1D . . 120.000000 ?
C1E C1D C1C . . 120.000000 ?
C1D C1E C1F . . 120.000000 ?
C1E C1F C1A . . 120.000000 ?
C1H C1G C1L . . 120.000000 ?
C1H C1G P1 . . 111.7(6) ?
C1L C1G P1 . . 128.2(6) ?
C1G C1H C1I . . 120.000000 ?
C1G C1H C1B . . 113.1(7) ?
C1I C1H C1B . . 126.9(7) ?
C1H C1I C1J . . 120.000000 ?
C1K C1J C1I . . 120.000000 ?
C1L C1K C1J . . 120.000000 ?
C1K C1L C1G . . 120.000000 ?
C2M C1M P1 . . 112.4(15) ?
C2N C1N P1 . . 112.6(15) ?
C2B C2A C2F . . 120.000000 ?
C2B C2A P2 . . 111.4(6) ?
C2F C2A P2 . . 128.4(6) ?
C2C C2B C2A . . 120.000000 ?
C2C C2B C2H . . 126.5(7) ?
C2A C2B C2H . . 113.4(7) ?
C2B C2C C2D . . 120.000000 ?
C2E C2D C2C . . 120.000000 ?
C2F C2E C2D . . 120.000000 ?
C2E C2F C2A . . 120.000000 ?
C2H C2G C2L . . 120.000000 ?
C2H C2G P2 . . 111.5(6) ?
C2L C2G P2 . . 128.3(6) ?
C2G C2H C2I . . 120.000000 ?
C2G C2H C2B . . 113.1(7) ?
C2I C2H C2B . . 126.9(7) ?
C2J C2I C2H . . 120.000000 ?
C2I C2J C2K . . 120.000000 ?
C2L C2K C2J . . 120.000000 ?
C2K C2L C2G . . 120.000000 ?
C1M C2M P2 . . 112.0(15) ?
C1N C2N P2 . . 112.9(16) ?
Cl12 C11 Cl10 . . 110.4(13) ?
Cl16 C11 Cl17 . . 110.4(13) ?
Cl18 C14 Cl19 . . 109.9(13) ?
Cl15 C14 Cl13 . . 109.8(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.286(2) ?
Au1 Ir1 . 2.7397(3) ?
Au1 Au2 . 2.8251(4) ?
Au1 Au2 3_665 2.8946(4) ?
Au1 Au1 17 2.8949(3) ?
Au1 Au2 17 2.8949(4) ?
Au1 Au1 18_545 2.8950(3) ?
Au2 P2 . 2.283(2) ?
Au2 Ir1 . 2.7397(3) ?
Au2 Au2 3_665 2.8949(5) ?
Au2 Au2 2_655 2.8950(5) ?
P1 C1A . 1.785(8) ?
P1 C1G . 1.789(8) ?
P1 C1N . 1.881(19) ?
P1 C1M . 1.884(19) ?
P2 C2A . 1.792(8) ?
P2 C2G . 1.794(8) ?
P2 C2M . 1.875(18) ?
P2 C2N . 1.88(2) ?
P3 F31 3_565 1.422(11) ?
P3 F31 . 1.422(11) ?
P3 F31 2_665 1.422(11) ?
P3 F32 . 1.454(11) ?
P3 F32 3_565 1.454(11) ?
P3 F32 2_665 1.454(11) ?
C1A C1B . 1.390000 ?
C1A C1F . 1.390000 ?
C1B C1C . 1.390000 ?
C1B C1H . 1.449(12) ?
C1C C1D . 1.390000 ?
C1D C1E . 1.390000 ?
C1E C1F . 1.390000 ?
C1G C1H . 1.390000 ?
C1G C1L . 1.390000 ?
C1H C1I . 1.390000 ?
C1I C1J . 1.390000 ?
C1J C1K . 1.390000 ?
C1K C1L . 1.390000 ?
C1M C2M . 1.51(3) ?
C1N C2N . 1.49(3) ?
C2A C2B . 1.390000 ?
C2A C2F . 1.390000 ?
C2B C2C . 1.390000 ?
C2B C2H . 1.448(12) ?
C2C C2D . 1.390000 ?
C2D C2E . 1.390000 ?
C2E C2F . 1.390000 ?
C2G C2H . 1.390000 ?
C2G C2L . 1.390000 ?
C2H C2I . 1.390000 ?
C2I C2J . 1.390000 ?
C2J C2K . 1.390000 ?
C2K C2L . 1.390000 ?
Cl10 C11 . 1.747(15) ?
Cl12 C11 . 1.707(16) ?
Cl16 C11 . 1.712(16) ?
Cl17 C11 . 1.756(15) ?
Cl13 C14 . 1.761(15) ?
Cl15 C14 . 1.710(16) ?
Cl18 C14 . 1.710(16) ?
Cl19 C14 . 1.757(15) ?
