#------------------------------------------------------------------------------
#$Date: 2021-08-03 22:37:34 +0300 (Tue, 03 Aug 2021) $
#$Revision: 267915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518941.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_4518941
loop_
_publ_author_name
'Daley, Ryan A.'
'Morrenzin, Aaron S.'
'Neufeldt, Sharon R.'
'Topczewski, Joseph J.'
_publ_section_title
;
 Mechanistic Investigation into the Gold-Catalyzed Decarboxylative
 Cross-Coupling of Iodoarenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              9578
_journal_page_last               9587
_journal_paper_doi               10.1021/acscatal.1c01631
_journal_year                    2021
_chemical_formula_moiety         'C58 H90 Au2 I P2, C3 H3 Cl9, Sb F6'
_chemical_formula_sum            'C61 H93 Au2 Cl9 F6 I P2 Sb'
_chemical_formula_weight         1963.92
_chemical_name_common            RAD-7-203
_chemical_name_systematic        (tBuXPhosAu)2ISbF6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.6000(10)
_cell_angle_beta                 103.3310(10)
_cell_angle_gamma                109.3250(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1280(11)
_cell_length_b                   17.2038(12)
_cell_length_c                   17.914(2)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.42
_cell_volume                     3746.2(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHelxle-(Rev. 825)(Heubschle, C.B., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44051
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.409
_diffrn_source                   normal
_exptl_absorpt_coefficient_mu    5.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       plates
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   2.7677
_exptl_transmission_factor_min   2.1458
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         17042
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0298P)²+8.5331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14856
_reflns_number_total             17042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01631_si_005.cif
_cod_data_source_block           20064
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3746.3(6)
_cod_database_code               4518941
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.62094(2) 0.64374(2) 0.33231(2) 0.01622(4) Uani 1 1 d . . . . .
Au2 Au 0.39572(2) 0.44844(2) 0.12551(2) 0.01645(4) Uani 1 1 d . . . . .
I1 I 0.58621(2) 0.49131(2) 0.20026(2) 0.02139(6) Uani 1 1 d . . . . .
Sb1 Sb 0.18579(2) 0.79097(2) 0.29026(2) 0.02159(6) Uani 1 1 d . . . . .
Cl1 Cl 0.1206(19) 0.7215(14) 0.5869(12) 0.216(3) Uani 0.199(3) 1 d D . P A 1
Cl2 Cl 0.3037(9) 0.8969(7) 0.6584(8) 0.0992(9) Uani 0.199(3) 1 d D . P A 1
Cl3 Cl 0.2704(16) 0.753(2) 0.5173(12) 0.158(2) Uani 0.199(3) 1 d D . P A 1
Cl4 Cl 0.334(2) 0.967(2) 0.140(2) 0.0867(12) Uani 0.199(3) 1 d D . P A 1
Cl5 Cl 0.5092(14) 1.001(2) 0.2732(18) 0.245(4) Uani 0.199(3) 1 d D . P A 1
Cl6 Cl 0.394(3) 0.8218(18) 0.1217(18) 0.239(4) Uani 0.199(3) 1 d D . P A 1
Cl7 Cl -0.0342(10) 0.1345(13) 0.1444(10) 0.0772(8) Uani 0.199(3) 1 d D . P A 1
Cl8 Cl -0.1556(11) 0.1802(9) 0.1987(9) 0.160(2) Uani 0.199(3) 1 d D . P A 1
Cl9 Cl -0.2434(18) 0.0161(11) 0.0395(19) 0.0568(11) Uani 0.199(3) 1 d D . P A 1
C60 C 0.384(2) 0.9165(18) 0.1953(18) 0.109(5) Uani 0.199(3) 1 d D . P A 1
H60 H 0.340872 0.895333 0.224153 0.131 Uiso 0.199(3) 1 calc R U P A 1
Cl1' Cl 0.1074(4) 0.7007(4) 0.5597(3) 0.216(3) Uani 0.801(3) 1 d D . P A 2
Cl2' Cl 0.2252(2) 0.8953(2) 0.6619(2) 0.0992(9) Uani 0.801(3) 1 d D . P A 2
Cl3' Cl 0.3010(4) 0.7801(5) 0.5571(3) 0.158(2) Uani 0.801(3) 1 d D . P A 2
Cl4' Cl 0.3198(4) 0.9735(5) 0.1524(5) 0.0867(12) Uani 0.801(3) 1 d D . P A 2
Cl5' Cl 0.4945(4) 0.9443(6) 0.2007(5) 0.245(4) Uani 0.801(3) 1 d D . P A 2
Cl6' Cl 0.2994(6) 0.7909(4) 0.0501(4) 0.239(4) Uani 0.801(3) 1 d D . P A 2
Cl7' Cl -0.0287(2) 0.1359(3) 0.1169(2) 0.0772(8) Uani 0.801(3) 1 d D . P A 2
Cl8' Cl -0.1481(2) 0.2234(2) 0.1757(3) 0.160(2) Uani 0.801(3) 1 d D . P A 2
Cl9' Cl -0.2478(4) 0.0234(3) 0.0560(4) 0.0568(11) Uani 0.801(3) 1 d D . P A 2
C60' C 0.3579(7) 0.8886(7) 0.1542(6) 0.109(5) Uani 0.801(3) 1 d D . P A 2
H60' H 0.334617 0.868105 0.193563 0.131 Uiso 0.801(3) 1 calc R U P A 2
P1 P 0.63413(7) 0.76794(6) 0.44756(6) 0.01481(18) Uani 1 1 d . . . . .
P2 P 0.23144(7) 0.41865(6) 0.06155(6) 0.01507(18) Uani 1 1 d . . . . .
F1 F 0.31478(18) 0.79536(18) 0.31917(19) 0.0400(7) Uani 1 1 d . . . . .
F2 F 0.0574(2) 0.7881(2) 0.25932(18) 0.0402(7) Uani 1 1 d . . . . .
F3 F 0.1305(2) 0.67965(19) 0.2949(2) 0.0442(7) Uani 1 1 d . . . . .
F4 F 0.2152(2) 0.8609(2) 0.40913(17) 0.0429(7) Uani 1 1 d . . . . .
F5 F 0.2421(2) 0.90292(19) 0.2848(2) 0.0481(8) Uani 1 1 d . . . . .
F6 F 0.1568(2) 0.7226(2) 0.17095(17) 0.0422(7) Uani 1 1 d . . . . .
C1 C 0.7606(3) 0.8296(2) 0.5371(2) 0.0156(7) Uani 1 1 d . . . . .
C2 C 0.7821(3) 0.9135(3) 0.6089(2) 0.0200(8) Uani 1 1 d . . . . .
H2 H 0.732315 0.933869 0.608014 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8752(3) 0.9670(3) 0.6812(2) 0.0244(8) Uani 1 1 d . . . . .
H3 H 0.887935 1.023089 0.727179 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9482(3) 0.9358(3) 0.6839(2) 0.0246(9) Uani 1 1 d . . . . .
H4 H 1.009929 0.969654 0.732727 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9294(3) 0.8541(3) 0.6136(2) 0.0211(8) Uani 1 1 d . . . . .
H5 H 0.979447 0.833937 0.616467 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8375(3) 0.7999(3) 0.5377(2) 0.0157(7) Uani 1 1 d . . . . .
C7 C 0.8392(3) 0.7213(2) 0.4646(2) 0.0154(7) Uani 1 1 d . . . . .
C8 C 0.8791(3) 0.7425(2) 0.4066(2) 0.0151(7) Uani 1 1 d . . . . .
C9 C 0.8999(3) 0.6770(3) 0.3489(2) 0.0171(7) Uani 1 1 d . . . . .
H9 H 0.926282 0.691332 0.310956 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8824(3) 0.5915(3) 0.3463(2) 0.0183(7) Uani 1 1 d . . . . .
C11 C 0.8424(3) 0.5716(3) 0.4036(3) 0.0210(8) Uani 1 1 d . . . . .
H11 H 0.829105 0.514114 0.401931 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8216(3) 0.6346(3) 0.4632(3) 0.0188(8) Uani 1 1 d . . . . .
C13 C 0.6102(3) 0.8535(3) 0.4136(2) 0.0193(8) Uani 1 1 d . . . . .
C14 C 0.5724(3) 0.9158(3) 0.4694(3) 0.0261(9) Uani 1 1 d . . . . .
H14A H 0.564440 0.957462 0.447564 0.039 Uiso 1 1 calc R U . . .
H14B H 0.621304 0.952145 0.529200 0.039 Uiso 1 1 calc R U . . .
H14C H 0.507780 0.876871 0.466279 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5306(3) 0.7960(3) 0.3184(2) 0.0237(8) Uani 1 1 d . . . . .
H15A H 0.520999 0.838001 0.297720 0.036 Uiso 1 1 calc R U . . .
H15B H 0.466784 0.756099 0.315827 0.036 Uiso 1 1 calc R U . . .
H15C H 0.554094 0.758073 0.282302 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7106(3) 0.9170(3) 0.4152(3) 0.0273(9) Uani 1 1 d . . . . .
H16A H 0.733800 0.878620 0.379014 0.041 Uiso 1 1 calc R U . . .
H16B H 0.761474 0.954321 0.474290 0.041 Uiso 1 1 calc R U . . .
H16C H 0.699351 0.957604 0.393312 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5394(3) 0.7202(3) 0.4911(2) 0.0195(8) Uani 1 1 d . . . . .
C18 C 0.4308(3) 0.6772(3) 0.4223(3) 0.0259(9) Uani 1 1 d . . . . .
H18A H 0.425702 0.636167 0.366086 0.039 Uiso 1 1 calc R U . . .
H18B H 0.416507 0.726553 0.419205 0.039 Uiso 1 1 calc R U . . .
H18C H 0.382357 0.641915 0.438387 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5550(3) 0.6401(3) 0.5010(3) 0.0270(9) Uani 1 1 d . . . . .
H19A H 0.539948 0.591277 0.444593 0.040 Uiso 1 1 calc R U . . .
H19B H 0.510083 0.614912 0.525455 0.040 Uiso 1 1 calc R U . . .
H19C H 0.624640 0.663985 0.539256 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5513(3) 0.7908(3) 0.5799(3) 0.0282(9) Uani 1 1 d . . . . .
H20A H 0.545005 0.843023 0.575916 0.042 Uiso 1 1 calc R U . . .
H20B H 0.617286 0.812949 0.623438 0.042 Uiso 1 1 calc R U . . .
H20C H 0.498964 0.760714 0.596000 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9087(3) 0.8375(2) 0.4099(2) 0.0167(7) Uani 1 1 d . . . . .
H21 H 0.876171 0.868660 0.443227 0.020 Uiso 1 1 calc R U . . .
C22 C 1.0247(3) 0.8999(3) 0.4584(3) 0.0238(8) Uani 1 1 d . . . . .
H22A H 1.058862 0.868219 0.430326 0.036 Uiso 1 1 calc R U . . .
H22B H 1.045643 0.912387 0.518138 0.036 Uiso 1 1 calc R U . . .
H22C H 1.042262 0.958238 0.457077 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8720(3) 0.8292(3) 0.3192(3) 0.0243(8) Uani 1 1 d . . . . .
H23A H 0.909989 0.807211 0.287988 0.036 Uiso 1 1 calc R U . . .
H23B H 0.882344 0.889695 0.325173 0.036 Uiso 1 1 calc R U . . .
H23C H 0.800538 0.785401 0.287250 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9105(3) 0.5245(3) 0.2851(3) 0.0207(8) Uani 1 1 d . . . . .
H24 H 0.939938 0.554555 0.253633 0.025 Uiso 1 1 calc R U . . .
C25 C 0.9914(4) 0.5078(4) 0.3357(3) 0.0365(11) Uani 1 1 d . . . . .
H25A H 1.006978 0.465030 0.295260 0.055 Uiso 1 1 calc R U . . .
H25B H 0.966075 0.481221 0.369652 0.055 Uiso 1 1 calc R U . . .
H25C H 1.052276 0.566467 0.374114 0.055 Uiso 1 1 calc R U . . .
C26 C 0.8170(3) 0.4313(3) 0.2167(3) 0.0329(10) Uani 1 1 d . . . . .
H26A H 0.766230 0.443178 0.186390 0.049 Uiso 1 1 calc R U . . .
H26B H 0.789389 0.397851 0.245229 0.049 Uiso 1 1 calc R U . . .
H26C H 0.836662 0.394062 0.175527 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7880(3) 0.6121(3) 0.5295(3) 0.0265(9) Uani 1 1 d . . . . .
H27 H 0.765224 0.657642 0.558153 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8770(4) 0.6228(4) 0.6004(3) 0.0441(13) Uani 1 1 d . . . . .
H28A H 0.902276 0.580199 0.573845 0.066 Uiso 1 1 calc R U . . .
H28B H 0.853972 0.608669 0.641652 0.066 Uiso 1 1 calc R U . . .
H28C H 0.930802 0.686271 0.630268 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6983(4) 0.5136(3) 0.4864(4) 0.0416(12) Uani 1 1 d . . . . .
H29A H 0.645398 0.505360 0.438211 0.062 Uiso 1 1 calc R U . . .
H29B H 0.671889 0.506463 0.528628 0.062 Uiso 1 1 calc R U . . .
H29C H 0.721229 0.467249 0.465352 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1466(3) 0.2920(2) 0.0036(2) 0.0153(7) Uani 1 1 d . . . . .
C31 C 0.0425(3) 0.2626(3) -0.0422(3) 0.0213(8) Uani 1 1 d . . . . .
H31 H 0.021355 0.307726 -0.041592 0.026 Uiso 1 1 calc R U . . .
C32 C -0.0293(3) 0.1689(3) -0.0880(3) 0.0243(8) Uani 1 1 d . . . . .
H32 H -0.097588 0.151254 -0.118031 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0020(3) 0.1019(3) -0.0886(3) 0.0249(9) Uani 1 1 d . . . . .
H33 H -0.045596 0.038586 -0.118303 0.030 Uiso 1 1 calc R U . . .
C34 C 0.1046(3) 0.1290(3) -0.0448(2) 0.0209(8) Uani 1 1 d . . . . .
H34 H 0.124504 0.082956 -0.046320 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1789(3) 0.2234(2) 0.0015(2) 0.0156(7) Uani 1 1 d . . . . .
C36 C 0.2860(3) 0.2374(2) 0.0435(2) 0.0153(7) Uani 1 1 d . . . . .
C37 C 0.3468(3) 0.2303(2) -0.0053(2) 0.0175(7) Uani 1 1 d . . . . .
C38 C 0.4373(3) 0.2277(3) 0.0291(2) 0.0196(8) Uani 1 1 d . . . . .
H38 H 0.478095 0.225198 -0.002599 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4695(3) 0.2285(2) 0.1084(3) 0.0199(8) Uani 1 1 d . . . . .
C40 C 0.4086(3) 0.2341(3) 0.1549(2) 0.0192(8) Uani 1 1 d . . . . .
H40 H 0.428905 0.235113 0.208500 0.023 Uiso 1 1 calc R U . . .
C41 C 0.3173(3) 0.2382(2) 0.1242(2) 0.0163(7) Uani 1 1 d . . . . .
C42 C 0.2200(3) 0.4625(3) -0.0207(2) 0.0205(8) Uani 1 1 d . . . . .
C43 C 0.1306(3) 0.4855(3) -0.0411(3) 0.0283(9) Uani 1 1 d . . . . .
H43A H 0.130078 0.504678 -0.085152 0.042 Uiso 1 1 calc R U . . .
H43B H 0.138433 0.535601 0.011208 0.042 Uiso 1 1 calc R U . . .
H43C H 0.067416 0.430689 -0.062118 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3199(3) 0.5515(3) 0.0135(3) 0.0276(9) Uani 1 1 d . . . . .
H44A H 0.375980 0.536439 0.020046 0.041 Uiso 1 1 calc R U . . .
H44B H 0.330602 0.598391 0.069328 0.041 Uiso 1 1 calc R U . . .
H44C H 0.315711 0.575217 -0.027278 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2095(3) 0.3869(3) -0.1067(3) 0.0260(9) Uani 1 1 d . . . . .
H45A H 0.145892 0.331331 -0.130982 0.039 Uiso 1 1 calc R U . . .
H45B H 0.265165 0.371864 -0.095165 0.039 Uiso 1 1 calc R U . . .
H45C H 0.211000 0.410304 -0.147752 0.039 Uiso 1 1 calc R U . . .
C46 C 0.1899(3) 0.4755(3) 0.1489(2) 0.0197(8) Uani 1 1 d . . . . .
C47 C 0.0766(3) 0.4529(3) 0.1195(3) 0.0297(9) Uani 1 1 d . . . . .
H47A H 0.057873 0.466309 0.072362 0.045 Uiso 1 1 calc R U . . .
H47B H 0.065803 0.490789 0.167816 0.045 Uiso 1 1 calc R U . . .
H47C H 0.035333 0.387534 0.099832 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2127(3) 0.4429(3) 0.2168(3) 0.0268(9) Uani 1 1 d . . . . .
H48A H 0.169408 0.376558 0.190672 0.040 Uiso 1 1 calc R U . . .
H48B H 0.199965 0.476232 0.265930 0.040 Uiso 1 1 calc R U . . .
H48C H 0.283053 0.455480 0.236167 0.040 Uiso 1 1 calc R U . . .
C49 C 0.2580(3) 0.5820(3) 0.1927(3) 0.0268(9) Uani 1 1 d . . . . .
H49A H 0.237228 0.605178 0.154156 0.040 Uiso 1 1 calc R U . . .
H49B H 0.327967 0.594638 0.205043 0.040 Uiso 1 1 calc R U . . .
H49C H 0.251348 0.612779 0.246481 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3146(3) 0.2214(3) -0.0964(2) 0.0196(8) Uani 1 1 d . . . . .
H50 H 0.254255 0.232079 -0.107962 0.024 Uiso 1 1 calc R U . . .
C51 C 0.3994(3) 0.2948(3) -0.1030(3) 0.0283(9) Uani 1 1 d . . . . .
H51A H 0.456808 0.281592 -0.097658 0.043 Uiso 1 1 calc R U . . .
H51B H 0.420471 0.356484 -0.056824 0.043 Uiso 1 1 calc R U . . .
H51C H 0.374040 0.292016 -0.158709 0.043 Uiso 1 1 calc R U . . .
C52 C 0.2854(4) 0.1222(3) -0.1659(3) 0.0313(10) Uani 1 1 d . . . . .
H52A H 0.267536 0.118108 -0.222745 0.047 Uiso 1 1 calc R U . . .
H52B H 0.228096 0.077161 -0.165151 0.047 Uiso 1 1 calc R U . . .
H52C H 0.342422 0.109012 -0.153533 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5662(3) 0.2187(3) 0.1395(3) 0.0242(8) Uani 1 1 d . . . . .
H53 H 0.618198 0.258352 0.127532 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5443(4) 0.1167(3) 0.0850(4) 0.0399(12) Uani 1 1 d . . . . .
H54A H 0.520209 0.099198 0.023977 0.060 Uiso 1 1 calc R U . . .
H54B H 0.493039 0.075856 0.095008 0.060 Uiso 1 1 calc R U . . .
H54C H 0.605891 0.111015 0.102043 0.060 Uiso 1 1 calc R U . . .
C55 C 0.6106(4) 0.2501(4) 0.2367(3) 0.0383(11) Uani 1 1 d . . . . .
H55A H 0.563165 0.209719 0.249805 0.057 Uiso 1 1 calc R U . . .
H55B H 0.622871 0.313755 0.269736 0.057 Uiso 1 1 calc R U . . .
H55C H 0.673832 0.246711 0.251898 0.057 Uiso 1 1 calc R U . . .
C56 C 0.2538(3) 0.2391(3) 0.1785(3) 0.0247(9) Uani 1 1 d . . . . .
H56 H 0.199888 0.253557 0.154833 0.030 Uiso 1 1 calc R U . . .
C57 C 0.3163(4) 0.3131(4) 0.2747(3) 0.0375(11) Uani 1 1 d . . . . .
H57A H 0.357218 0.371994 0.279000 0.056 Uiso 1 1 calc R U . . .
H57B H 0.360126 0.293355 0.302437 0.056 Uiso 1 1 calc R U . . .
H57C H 0.271061 0.320579 0.303425 0.056 Uiso 1 1 calc R U . . .
C58 C 0.2027(4) 0.1421(4) 0.1707(4) 0.0436(13) Uani 1 1 d . . . . .
H58A H 0.156262 0.097032 0.111005 0.065 Uiso 1 1 calc R U . . .
H58B H 0.165673 0.144241 0.207762 0.065 Uiso 1 1 calc R U . . .
H58C H 0.253964 0.123875 0.188579 0.065 Uiso 1 1 calc R U . . .
C59 C 0.1994(6) 0.7982(6) 0.5652(5) 0.114(4) Uani 1 1 d D . . . .
H59 H 0.161240 0.816901 0.528964 0.137 Uiso 1 1 calc R U . A 1
C61 C -0.1481(4) 0.1330(4) 0.0910(4) 0.0645(18) Uani 1 1 d D . . . .
H61 H -0.146685 0.168754 0.059211 0.077 Uiso 1 1 calc R U . A 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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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'
Sb Sb -0.5866 1.5461 '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
P1 Au1 I1 173.59(2) . . ?
P2 Au2 I1 177.08(2) . . ?
Au1 I1 Au2 92.714(9) . . ?
F3 Sb1 F1 90.84(13) . . ?
F3 Sb1 F4 90.28(13) . . ?
F1 Sb1 F4 90.40(12) . . ?
F3 Sb1 F2 90.48(13) . . ?
F1 Sb1 F2 178.40(13) . . ?
F4 Sb1 F2 90.49(12) . . ?
F3 Sb1 F6 90.63(13) . . ?
F1 Sb1 F6 89.74(12) . . ?
F4 Sb1 F6 179.08(13) . . ?
F2 Sb1 F6 89.35(12) . . ?
F3 Sb1 F5 179.49(13) . . ?
F1 Sb1 F5 88.87(13) . . ?
F4 Sb1 F5 90.14(14) . . ?
F2 Sb1 F5 89.80(13) . . ?
F6 Sb1 F5 88.95(13) . . ?
C59 Cl2 Cl5 146.1(9) . 2_676 ?
C60 Cl5 Cl2 162.2(17) . 2_676 ?
Cl4 C60 Cl6 109.9(17) . . ?
Cl4 C60 Cl5 108.6(17) . . ?
Cl6 C60 Cl5 106.8(19) . . ?
Cl4 C60 H60 110.5 . . ?
Cl6 C60 H60 110.5 . . ?
Cl5 C60 H60 110.5 . . ?
Cl6' C60' Cl4' 110.1(5) . . ?
Cl6' C60' Cl5' 115.4(6) . . ?
Cl4' C60' Cl5' 107.7(6) . . ?
Cl6' C60' H60' 107.8 . . ?
Cl4' C60' H60' 107.8 . . ?
Cl5' C60' H60' 107.8 . . ?
C1 P1 C17 106.42(16) . . ?
C1 P1 C13 109.26(17) . . ?
C17 P1 C13 111.51(17) . . ?
C1 P1 Au1 110.93(12) . . ?
C17 P1 Au1 107.65(13) . . ?
C13 P1 Au1 110.98(12) . . ?
C30 P2 C46 107.70(17) . . ?
C30 P2 C42 108.05(17) . . ?
C46 P2 C42 111.49(17) . . ?
C30 P2 Au2 110.26(12) . . ?
C46 P2 Au2 109.18(12) . . ?
C42 P2 Au2 110.12(13) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 P1 116.5(3) . . ?
C6 C1 P1 124.8(3) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C7 113.7(3) . . ?
C1 C6 C7 128.8(3) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 C6 117.9(3) . . ?
C12 C7 C6 121.7(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C21 118.5(3) . . ?
C7 C8 C21 122.0(3) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 C24 120.2(3) . . ?
C11 C10 C24 122.1(3) . . ?
C10 C11 C12 122.6(3) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C27 119.5(3) . . ?
C7 C12 C27 121.3(3) . . ?
C14 C13 C15 108.4(3) . . ?
C14 C13 C16 108.9(3) . . ?
C15 C13 C16 107.9(3) . . ?
C14 C13 P1 116.3(3) . . ?
C15 C13 P1 107.6(3) . . ?
C16 C13 P1 107.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 110.3(3) . . ?
C20 C17 C19 108.1(3) . . ?
C18 C17 C19 107.8(3) . . ?
C20 C17 P1 115.4(3) . . ?
C18 C17 P1 108.7(3) . . ?
C19 C17 P1 106.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 C23 112.8(3) . . ?
C8 C21 C22 110.7(3) . . ?
C23 C21 C22 110.1(3) . . ?
C8 C21 H21 107.7 . . ?
C23 C21 H21 107.7 . . ?
C22 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 C25 111.6(3) . . ?
C10 C24 C26 112.1(3) . . ?
C25 C24 C26 110.6(4) . . ?
C10 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 C28 111.1(3) . . ?
C12 C27 C29 112.3(4) . . ?
C28 C27 C29 110.1(4) . . ?
C12 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.9(3) . . ?
C31 C30 P2 116.6(3) . . ?
C35 C30 P2 124.4(3) . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 119.0(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 122.1(4) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C30 117.8(3) . . ?
C34 C35 C36 113.6(3) . . ?
C30 C35 C36 128.6(3) . . ?
C41 C36 C37 118.8(3) . . ?
C41 C36 C35 119.8(3) . . ?
C37 C36 C35 120.1(3) . . ?
C38 C37 C36 119.1(3) . . ?
C38 C37 C50 118.5(3) . . ?
C36 C37 C50 122.3(3) . . ?
C39 C38 C37 122.8(4) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 117.4(3) . . ?
C40 C39 C53 122.4(4) . . ?
C38 C39 C53 120.2(3) . . ?
C39 C40 C41 122.3(3) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C36 119.5(3) . . ?
C40 C41 C56 117.7(3) . . ?
C36 C41 C56 122.8(3) . . ?
C43 C42 C44 108.4(3) . . ?
C43 C42 C45 108.4(3) . . ?
C44 C42 C45 107.8(3) . . ?
C43 C42 P2 116.1(3) . . ?
C44 C42 P2 108.0(3) . . ?
C45 C42 P2 107.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C49 108.5(3) . . ?
C48 C46 C47 107.3(3) . . ?
C49 C46 C47 110.3(3) . . ?
C48 C46 P2 107.0(3) . . ?
C49 C46 P2 106.6(3) . . ?
C47 C46 P2 116.8(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C50 C52 110.3(3) . . ?
C37 C50 C51 111.7(3) . . ?
C52 C50 C51 109.9(3) . . ?
C37 C50 H50 108.3 . . ?
C52 C50 H50 108.3 . . ?
C51 C50 H50 108.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C39 114.5(4) . . ?
C55 C53 C54 110.6(4) . . ?
C39 C53 C54 109.2(3) . . ?
C55 C53 H53 107.4 . . ?
C39 C53 H53 107.4 . . ?
C54 C53 H53 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C41 C56 C57 112.7(4) . . ?
C41 C56 C58 110.2(3) . . ?
C57 C56 C58 109.8(4) . . ?
C41 C56 H56 108.0 . . ?
C57 C56 H56 108.0 . . ?
C58 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl1 C59 Cl3 111.3(14) . . ?
Cl3' C59 Cl1' 109.9(5) . . ?
Cl3' C59 Cl2' 115.8(5) . . ?
Cl1' C59 Cl2' 105.9(4) . . ?
Cl1 C59 Cl2 114.4(8) . . ?
Cl3 C59 Cl2 96.5(10) . . ?
Cl1 C59 H59 111.3 . . ?
Cl3 C59 H59 111.3 . . ?
Cl2 C59 H59 111.3 . . ?
Cl8' C61 Cl7' 111.0(3) . . ?
Cl8' C61 Cl9' 112.9(4) . . ?
Cl7' C61 Cl9' 113.4(4) . . ?
Cl9 C61 Cl7 106.2(12) . . ?
Cl9 C61 Cl8 101.1(10) . . ?
Cl7 C61 Cl8 87.2(7) . . ?
Cl9 C61 H61 119.0 . . ?
Cl7 C61 H61 119.0 . . ?
Cl8 C61 H61 119.0 . . ?
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 P1 2.2690(9) . ?
Au1 I1 2.5878(3) . ?
Au2 P2 2.2722(9) . ?
Au2 I1 2.5939(3) . ?
Sb1 F3 1.861(3) . ?
Sb1 F1 1.868(2) . ?
Sb1 F4 1.871(3) . ?
Sb1 F2 1.872(2) . ?
Sb1 F6 1.876(3) . ?
Sb1 F5 1.880(3) . ?
Cl1 C59 1.692(14) . ?
Cl2 C59 1.756(11) . ?
Cl2 Cl5 2.48(2) 2_676 ?
Cl3 C59 1.727(13) . ?
Cl4 C60 1.750(15) . ?
Cl5 C60 1.764(16) . ?
Cl6 C60 1.758(16) . ?
Cl7 C61 1.754(12) . ?
Cl8 C61 1.843(13) . ?
Cl9 C61 1.753(13) . ?
C60 H60 0.9800 . ?
Cl1' C59 1.741(9) . ?
Cl2' C59 1.752(8) . ?
Cl3' C59 1.694(8) . ?
Cl4' C60' 1.747(8) . ?
Cl5' C60' 1.785(9) . ?
Cl6' C60' 1.742(10) . ?
Cl7' C61 1.737(6) . ?
Cl8' C61 1.727(7) . ?
Cl9' C61 1.740(7) . ?
C60' H60' 0.9800 . ?
P1 C1 1.829(4) . ?
P1 C17 1.884(4) . ?
P1 C13 1.892(4) . ?
P2 C30 1.829(4) . ?
P2 C46 1.880(4) . ?
P2 C42 1.887(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.416(5) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.510(5) . ?
C7 C8 1.413(5) . ?
C7 C12 1.415(5) . ?
C8 C9 1.401(5) . ?
C8 C21 1.520(5) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(5) . ?
C10 C24 1.522(5) . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C27 1.519(5) . ?
C13 C14 1.534(5) . ?
C13 C15 1.536(5) . ?
C13 C16 1.536(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C20 1.528(5) . ?
C17 C18 1.535(5) . ?
C17 C19 1.538(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.527(5) . ?
C21 C22 1.533(5) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.523(6) . ?
C24 C26 1.525(6) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.528(6) . ?
C27 C29 1.529(6) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.407(5) . ?
C30 C35 1.411(5) . ?
C31 C32 1.381(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.515(5) . ?
C36 C41 1.407(5) . ?
C36 C37 1.411(5) . ?
C37 C38 1.390(5) . ?
C37 C50 1.525(5) . ?
C38 C39 1.385(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(5) . ?
C39 C53 1.529(5) . ?
C40 C41 1.399(5) . ?
C40 H40 0.9300 . ?
C41 C56 1.517(5) . ?
C42 C43 1.532(5) . ?
C42 C44 1.534(5) . ?
C42 C45 1.539(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C48 1.533(5) . ?
C46 C49 1.533(5) . ?
C46 C47 1.536(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C52 1.531(6) . ?
C50 C51 1.537(5) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C55 1.517(6) . ?
C53 C54 1.533(6) . ?
C53 H53 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.524(6) . ?
C56 C58 1.526(6) . ?
C56 H56 0.9800 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59 0.9800 . ?
C61 H61 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 Cl5 C60 Cl4 -79(5) 2_676 . . . ?
Cl2 Cl5 C60 Cl6 39(5) 2_676 . . . ?
C17 P1 C1 C2 -69.4(3) . . . . ?
C13 P1 C1 C2 51.2(3) . . . . ?
Au1 P1 C1 C2 173.8(3) . . . . ?
C17 P1 C1 C6 112.1(3) . . . . ?
C13 P1 C1 C6 -127.4(3) . . . . ?
Au1 P1 C1 C6 -4.7(3) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
P1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 -3.2(6) . . . . ?
C4 C5 C6 C7 172.0(4) . . . . ?
C2 C1 C6 C5 3.8(5) . . . . ?
P1 C1 C6 C5 -177.7(3) . . . . ?
C2 C1 C6 C7 -170.6(4) . . . . ?
P1 C1 C6 C7 7.9(6) . . . . ?
C5 C6 C7 C8 -86.2(4) . . . . ?
C1 C6 C7 C8 88.3(5) . . . . ?
C5 C6 C7 C12 81.1(4) . . . . ?
C1 C6 C7 C12 -104.4(4) . . . . ?
C12 C7 C8 C9 0.4(5) . . . . ?
C6 C7 C8 C9 168.0(3) . . . . ?
C12 C7 C8 C21 -174.5(3) . . . . ?
C6 C7 C8 C21 -6.9(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C21 C8 C9 C10 175.2(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C8 C9 C10 C24 -177.4(3) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C24 C10 C11 C12 176.4(4) . . . . ?
C10 C11 C12 C7 1.6(6) . . . . ?
C10 C11 C12 C27 -174.0(4) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
C6 C7 C12 C11 -168.3(3) . . . . ?
C8 C7 C12 C27 174.4(3) . . . . ?
C6 C7 C12 C27 7.2(5) . . . . ?
C1 P1 C13 C14 -82.2(3) . . . . ?
C17 P1 C13 C14 35.2(3) . . . . ?
Au1 P1 C13 C14 155.2(2) . . . . ?
C1 P1 C13 C15 156.1(3) . . . . ?
C17 P1 C13 C15 -86.6(3) . . . . ?
Au1 P1 C13 C15 33.5(3) . . . . ?
C1 P1 C13 C16 40.1(3) . . . . ?
C17 P1 C13 C16 157.5(3) . . . . ?
Au1 P1 C13 C16 -82.5(3) . . . . ?
C1 P1 C17 C20 49.2(3) . . . . ?
C13 P1 C17 C20 -69.9(3) . . . . ?
Au1 P1 C17 C20 168.2(3) . . . . ?
C1 P1 C17 C18 173.8(3) . . . . ?
C13 P1 C17 C18 54.7(3) . . . . ?
Au1 P1 C17 C18 -67.2(3) . . . . ?
C1 P1 C17 C19 -70.5(3) . . . . ?
C13 P1 C17 C19 170.4(2) . . . . ?
Au1 P1 C17 C19 48.5(3) . . . . ?
C9 C8 C21 C23 49.3(4) . . . . ?
C7 C8 C21 C23 -135.8(3) . . . . ?
C9 C8 C21 C22 -74.5(4) . . . . ?
C7 C8 C21 C22 100.4(4) . . . . ?
C9 C10 C24 C25 117.8(4) . . . . ?
C11 C10 C24 C25 -59.7(5) . . . . ?
C9 C10 C24 C26 -117.5(4) . . . . ?
C11 C10 C24 C26 65.0(5) . . . . ?
C11 C12 C27 C28 72.3(5) . . . . ?
C7 C12 C27 C28 -103.3(4) . . . . ?
C11 C12 C27 C29 -51.5(5) . . . . ?
C7 C12 C27 C29 132.9(4) . . . . ?
C46 P2 C30 C31 63.3(3) . . . . ?
C42 P2 C30 C31 -57.3(3) . . . . ?
Au2 P2 C30 C31 -177.6(3) . . . . ?
C46 P2 C30 C35 -117.4(3) . . . . ?
C42 P2 C30 C35 122.1(3) . . . . ?
Au2 P2 C30 C35 1.7(3) . . . . ?
C35 C30 C31 C32 1.1(6) . . . . ?
P2 C30 C31 C32 -179.6(3) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C30 0.7(6) . . . . ?
C33 C34 C35 C36 -179.4(3) . . . . ?
C31 C30 C35 C34 -1.5(5) . . . . ?
P2 C30 C35 C34 179.2(3) . . . . ?
C31 C30 C35 C36 178.6(3) . . . . ?
P2 C30 C35 C36 -0.7(5) . . . . ?
C34 C35 C36 C41 -81.5(4) . . . . ?
C30 C35 C36 C41 98.4(4) . . . . ?
C34 C35 C36 C37 85.5(4) . . . . ?
C30 C35 C36 C37 -94.6(5) . . . . ?
C41 C36 C37 C38 -2.2(5) . . . . ?
C35 C36 C37 C38 -169.3(3) . . . . ?
C41 C36 C37 C50 175.2(3) . . . . ?
C35 C36 C37 C50 8.1(5) . . . . ?
C36 C37 C38 C39 2.2(6) . . . . ?
C50 C37 C38 C39 -175.4(3) . . . . ?
C37 C38 C39 C40 -1.2(6) . . . . ?
C37 C38 C39 C53 175.8(3) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C53 C39 C40 C41 -176.6(3) . . . . ?
C39 C40 C41 C36 -0.5(5) . . . . ?
C39 C40 C41 C56 176.9(3) . . . . ?
C37 C36 C41 C40 1.4(5) . . . . ?
C35 C36 C41 C40 168.6(3) . . . . ?
C37 C36 C41 C56 -175.9(3) . . . . ?
C35 C36 C41 C56 -8.7(5) . . . . ?
C30 P2 C42 C43 83.9(3) . . . . ?
C46 P2 C42 C43 -34.3(3) . . . . ?
Au2 P2 C42 C43 -155.6(3) . . . . ?
C30 P2 C42 C44 -154.2(3) . . . . ?
C46 P2 C42 C44 87.7(3) . . . . ?
Au2 P2 C42 C44 -33.7(3) . . . . ?
C30 P2 C42 C45 -37.9(3) . . . . ?
C46 P2 C42 C45 -156.1(3) . . . . ?
Au2 P2 C42 C45 82.6(3) . . . . ?
C30 P2 C46 C48 67.4(3) . . . . ?
C42 P2 C46 C48 -174.3(3) . . . . ?
Au2 P2 C46 C48 -52.4(3) . . . . ?
C30 P2 C46 C49 -176.7(2) . . . . ?
C42 P2 C46 C49 -58.3(3) . . . . ?
Au2 P2 C46 C49 63.6(3) . . . . ?
C30 P2 C46 C47 -52.9(3) . . . . ?
C42 P2 C46 C47 65.5(3) . . . . ?
Au2 P2 C46 C47 -172.6(3) . . . . ?
C38 C37 C50 C52 68.3(4) . . . . ?
C36 C37 C50 C52 -109.2(4) . . . . ?
C38 C37 C50 C51 -54.3(5) . . . . ?
C36 C37 C50 C51 128.3(4) . . . . ?
C40 C39 C53 C55 -20.9(5) . . . . ?
C38 C39 C53 C55 162.2(4) . . . . ?
C40 C39 C53 C54 103.6(4) . . . . ?
C38 C39 C53 C54 -73.3(5) . . . . ?
C40 C41 C56 C57 50.6(5) . . . . ?
C36 C41 C56 C57 -132.1(4) . . . . ?
C40 C41 C56 C58 -72.4(5) . . . . ?
C36 C41 C56 C58 104.9(4) . . . . ?
Cl5 Cl2 C59 Cl1 132.2(18) 2_676 . . . ?
Cl5 Cl2 C59 Cl3 15.3(16) 2_676 . . . ?
