# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mar210
_database_code_depnum_ccdc_archive 'CCDC 1896943'
loop_
_audit_author_name
_audit_author_address
'Nianyong Zhu'
;Trinity College Dublin
China
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_date             2001-05-31T16:41:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H60 Au2 P2'
_chemical_formula_structural     'AU2 P2 C60 H60'
_chemical_formula_sum            'C162 H174 Au4 Cl16 O8 P4'
_chemical_formula_weight         3727.96
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.983(3)
_cell_length_b                   13.401(3)
_cell_length_c                   29.220(6)
_cell_angle_alpha                81.31(3)
_cell_angle_beta                 77.62(3)
_cell_angle_gamma                61.97(3)
_cell_volume                     4375.7(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1858
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_number            12453
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_full        25.3
_diffrn_measured_fraction_theta_full 0.49
_diffrn_measured_fraction_theta_max 0.49
_reflns_number_total             7816
_reflns_number_gt                4418
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7816
_refine_ls_number_parameters     421
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2492
_refine_ls_wR_factor_gt          0.2182
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.262

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.56056(8) 0.79985(8) 0.37090(3) 0.0743(4) Uani 1 1 d . . .
Au2 Au 0.29550(8) 0.92763(8) 0.39335(3) 0.0710(4) Uani 1 1 d . . .
P1 P 0.5417(5) 0.9683(6) 0.38801(19) 0.0689(18) Uani 1 1 d . . .
P2 P 0.3122(5) 0.9373(5) 0.46830(19) 0.0665(18) Uani 1 1 d . . .
C1 C 0.5152(18) 0.9846(17) 0.4519(7) 0.064(6) Uiso 1 1 d . . .
C2 C 0.4209(16) 0.9753(15) 0.4827(6) 0.049(5) Uiso 1 1 d . . .
C3 C 0.5929(16) 1.0113(15) 0.4696(6) 0.051(5) Uiso 1 1 d . . .
H3 H 0.6539 1.02 0.449 0.061 Uiso 1 1 calc R . .
C4 C 0.6775(19) 0.981(2) 0.3646(7) 0.069(6) Uiso 1 1 d . . .
C5 C 0.672(2) 1.082(2) 0.3461(8) 0.091(8) Uiso 1 1 d . . .
H5 H 0.6011 1.148 0.3463 0.109 Uiso 1 1 calc R . .
C6 C 0.786(3) 1.080(3) 0.3257(10) 0.120(10) Uiso 1 1 d . . .
H6 H 0.7872 1.145 0.3097 0.144 Uiso 1 1 calc R . .
C7 C 0.888(3) 0.987(3) 0.3292(11) 0.127(10) Uiso 1 1 d . . .
H7 H 0.9581 0.9931 0.3199 0.153 Uiso 1 1 calc R . .
C8 C 0.893(3) 0.892(3) 0.3448(11) 0.137(11) Uiso 1 1 d . . .
H8 H 0.9655 0.8276 0.3425 0.165 Uiso 1 1 calc R . .
C9 C 0.785(3) 0.883(3) 0.3664(10) 0.115(9) Uiso 1 1 d . . .
H9 H 0.7879 0.8148 0.3807 0.138 Uiso 1 1 calc R . .
C10 C 0.4226(18) 1.0983(18) 0.3662(7) 0.064(6) Uiso 1 1 d . . .
C11 C 0.375(2) 1.198(2) 0.3851(10) 0.112(9) Uiso 1 1 d . . .
H11 H 0.3983 1.203 0.4124 0.134 Uiso 1 1 calc R . .
C12 C 0.289(3) 1.299(3) 0.3637(13) 0.154(13) Uiso 1 1 d . . .
H12 H 0.2454 1.3688 0.377 0.184 Uiso 1 1 calc R . .
C13 C 0.281(3) 1.277(3) 0.3235(12) 0.134(11) Uiso 1 1 d . . .
H13 H 0.2285 1.34 0.3077 0.161 Uiso 1 1 calc R . .
C14 C 0.328(3) 1.191(3) 0.3019(11) 0.117(10) Uiso 1 1 d . . .
H14 H 0.3166 1.1924 0.2714 0.141 Uiso 1 1 calc R . .
C15 C 0.392(2) 1.102(2) 0.3230(9) 0.098(8) Uiso 1 1 d . . .
H15 H 0.4206 1.0336 0.3091 0.118 Uiso 1 1 calc R . .
C16 C 0.1763(14) 1.0367(17) 0.4979(7) 0.074(6) Uiso 1 1 d G . .
C17 C 0.112(2) 1.0115(17) 0.5383(7) 0.139(11) Uiso 1 1 d G . .
H17 H 0.1392 0.9379 0.5515 0.167 Uiso 1 1 calc R . .
C18 C 0.0054(19) 1.097(3) 0.5588(7) 0.181(15) Uiso 1 1 d G . .
H18 H -0.0379 1.0797 0.5858 0.217 Uiso 1 1 calc R . .
C19 C -0.0360(16) 1.207(2) 0.5389(11) 0.23(2) Uiso 1 1 d G . .
H19 H -0.107 1.2635 0.5526 0.272 Uiso 1 1 calc R . .
C20 C 0.029(2) 1.2317(15) 0.4985(11) 0.35(3) Uiso 1 1 d G . .
H20 H 0.0011 1.3054 0.4853 0.423 Uiso 1 1 calc R . .
C21 C 0.135(2) 1.147(2) 0.4780(7) 0.175(14) Uiso 1 1 d G . .
H21 H 0.1782 1.1636 0.451 0.21 Uiso 1 1 calc R . .
C22 C 0.342(4) 0.804(3) 0.5059(15) 0.17(5) Uiso 0.5 1 d PG . .
C23 C 0.260(3) 0.763(4) 0.5089(16) 0.12(2) Uiso 0.5 1 d PG . .
H23 H 0.1903 0.8073 0.4966 0.149 Uiso 0.5 1 calc PR . .
C24 C 0.282(4) 0.657(4) 0.5301(16) 0.23(4) Uiso 0.5 1 d PG . .
H24 H 0.2268 0.6295 0.5321 0.281 Uiso 0.5 1 calc PR . .
C25 C 0.385(4) 0.591(3) 0.5485(14) 0.11(2) Uiso 0.5 1 d PG . .
H25 H 0.4001 0.5197 0.5627 0.133 Uiso 0.5 1 calc PR . .
C26 C 0.467(3) 0.632(3) 0.5455(13) 0.117(19) Uiso 0.5 1 d PG . .
H26 H 0.5369 0.5878 0.5578 0.14 Uiso 0.5 1 calc PR . .
C27 C 0.446(3) 0.738(4) 0.5243(14) 0.101(17) Uiso 0.5 1 d PG . .
H27 H 0.5004 0.7656 0.5223 0.121 Uiso 0.5 1 calc PR . .
C22' C 0.346(3) 0.804(2) 0.4982(13) 0.034(14) Uiso 0.5 1 d PG . .
C23' C 0.346(3) 0.719(3) 0.4765(10) 0.101(17) Uiso 0.5 1 d PG . .
H23' H 0.3483 0.7244 0.4443 0.121 Uiso 0.5 1 calc PR . .
C24' C 0.344(3) 0.624(3) 0.5031(18) 0.113(18) Uiso 0.5 1 d PG . .
H24' H 0.3437 0.5672 0.4887 0.135 Uiso 0.5 1 calc PR . .
C25' C 0.341(5) 0.616(4) 0.5514(17) 0.23(5) Uiso 0.5 1 d PG . .
H25' H 0.3389 0.5528 0.5691 0.278 Uiso 0.5 1 calc PR . .
C26' C 0.341(6) 0.701(5) 0.5730(10) 0.39(8) Uiso 0.5 1 d PG . .
H26' H 0.3388 0.6957 0.6052 0.466 Uiso 0.5 1 calc PR . .
C27' C 0.343(5) 0.796(4) 0.5464(14) 0.31(6) Uiso 0.5 1 d PG . .
H27' H 0.3434 0.8529 0.5609 0.37 Uiso 0.5 1 calc PR . .
C28 C 0.5946(18) 0.6467(19) 0.3528(8) 0.071(6) Uiso 1 1 d . . .
C29 C 0.6216(19) 0.560(2) 0.3372(8) 0.076(7) Uiso 1 1 d . . .
C30 C 0.6471(19) 0.4583(18) 0.3171(7) 0.071(6) Uiso 1 1 d . . .
H30A H 0.6092 0.4176 0.3382 0.085 Uiso 1 1 calc R . .
H30B H 0.7318 0.4096 0.3119 0.085 Uiso 1 1 calc R . .
O1 O 0.6037(11) 0.4880(11) 0.2733(5) 0.063(4) Uiso 1 1 d . . .
C32 C 0.6728(17) 0.4136(17) 0.2368(7) 0.058(6) Uiso 1 1 d . . .
C33 C 0.7684(18) 0.4212(18) 0.2106(7) 0.065(6) Uiso 1 1 d . . .
C34 C 0.8385(18) 0.3445(18) 0.1763(7) 0.068(6) Uiso 1 1 d . . .
H34 H 0.9017 0.353 0.1575 0.082 Uiso 1 1 calc R . .
C35 C 0.8178(18) 0.2547(19) 0.1689(7) 0.069(6) Uiso 1 1 d . . .
C36 C 0.7119(18) 0.2558(18) 0.1954(7) 0.067(6) Uiso 1 1 d . . .
H36 H 0.6913 0.2018 0.1896 0.08 Uiso 1 1 calc R . .
C37 C 0.6364(18) 0.3322(17) 0.2297(7) 0.062(6) Uiso 1 1 d . . .
C38 C 0.7969(19) 0.5199(18) 0.2145(8) 0.074(6) Uiso 1 1 d . . .
H38A H 0.7638 0.5479 0.2457 0.089 Uiso 1 1 calc R . .
H38B H 0.882 0.4909 0.2106 0.089 Uiso 1 1 calc R . .
C39 C 0.7478(18) 0.6195(18) 0.1778(7) 0.066(6) Uiso 1 1 d . . .
C40 C 0.6272(17) 0.6994(17) 0.1869(7) 0.058(6) Uiso 1 1 d . . .
C41 C 0.5853(18) 0.7940(18) 0.1536(7) 0.065(6) Uiso 1 1 d . . .
C42 C 0.6568(19) 0.801(2) 0.1119(8) 0.076(7) Uiso 1 1 d . . .
H42 H 0.6281 0.8594 0.0891 0.092 Uiso 1 1 calc R . .
C43 C 0.779(2) 0.714(2) 0.1055(9) 0.092(8) Uiso 1 1 d . . .
C44 C 0.8239(19) 0.6235(19) 0.1373(7) 0.068(6) Uiso 1 1 d . . .
H44 H 0.9019 0.5679 0.1318 0.081 Uiso 1 1 calc R . .
C45 C 0.4611(18) 0.8790(19) 0.1612(8) 0.077(7) Uiso 1 1 d . . .
H45A H 0.4529 0.9482 0.1428 0.092 Uiso 1 1 calc R . .
H45B H 0.4367 0.8961 0.194 0.092 Uiso 1 1 calc R . .
C46 C 0.3808(17) 0.8389(17) 0.1476(7) 0.058(6) Uiso 1 1 d . . .
C47 C 0.3118(17) 0.7999(17) 0.1787(7) 0.057(5) Uiso 1 1 d . . .
C48 C 0.2480(17) 0.7509(17) 0.1663(7) 0.058(5) Uiso 1 1 d . . .
C49 C 0.2499(16) 0.7537(16) 0.1175(7) 0.058(5) Uiso 1 1 d . . .
H49 H 0.2094 0.7223 0.107 0.069 Uiso 1 1 calc R . .
C50 C 0.3100(17) 0.8016(17) 0.0853(7) 0.062(6) Uiso 1 1 d . . .
C51 C 0.3765(17) 0.8422(17) 0.0987(7) 0.064(6) Uiso 1 1 d . . .
H51 H 0.4191 0.8719 0.0763 0.077 Uiso 1 1 calc R . .
C52 C 0.190(2) 0.6866(19) 0.2020(8) 0.087(7) Uiso 1 1 d . . .
H52A H 0.1785 0.7102 0.2332 0.104 Uiso 1 1 calc R . .
H52B H 0.1133 0.706 0.1947 0.104 Uiso 1 1 calc R . .
C53 C 0.2644(19) 0.5618(19) 0.2012(7) 0.066(6) Uiso 1 1 d . . .
C54 C 0.3529(19) 0.5067(19) 0.2255(7) 0.067(6) Uiso 1 1 d . . .
C55 C 0.4228(19) 0.392(2) 0.2264(7) 0.070(6) Uiso 1 1 d . . .
C56 C 0.4022(18) 0.3300(19) 0.1985(7) 0.068(6) Uiso 1 1 d . . .
H56 H 0.4495 0.2521 0.1977 0.082 Uiso 1 1 calc R . .
C57 C 0.3158(18) 0.3802(19) 0.1728(7) 0.066(6) Uiso 1 1 d . . .
C58 C 0.2452(19) 0.4975(19) 0.1761(7) 0.074(6) Uiso 1 1 d . . .
H58 H 0.1814 0.5329 0.1599 0.089 Uiso 1 1 calc R . .
C59 C 0.5261(17) 0.3321(18) 0.2553(7) 0.069(6) Uiso 1 1 d . . .
H59A H 0.5032 0.37 0.2842 0.082 Uiso 1 1 calc R . .
H59B H 0.5398 0.2544 0.2636 0.082 Uiso 1 1 calc R . .
C60 C 0.2612(19) 0.9177(19) 0.3290(8) 0.075(6) Uiso 1 1 d . . .
C61 C 0.2375(18) 0.9085(18) 0.2946(8) 0.069(6) Uiso 1 1 d . . .
C62 C 0.2152(19) 0.9062(18) 0.2472(7) 0.073(6) Uiso 1 1 d . . .
H62A H 0.1383 0.9088 0.2494 0.087 Uiso 1 1 calc R . .
H62B H 0.2161 0.9711 0.2276 0.087 Uiso 1 1 calc R . .
O2 O 0.3070(12) 0.8028(12) 0.2272(5) 0.076(4) Uiso 1 1 d . . .
O3 O 0.3748(13) 0.5681(13) 0.2543(5) 0.089(5) Uiso 1 1 d . . .
H3A H 0.4314 0.5248 0.2673 0.134 Uiso 1 1 calc R . .
O4 O 0.5589(13) 0.6919(12) 0.2268(5) 0.079(4) Uiso 1 1 d . . .
H4 H 0.4917 0.7436 0.2269 0.118 Uiso 1 1 calc R . .
C66 C 0.8995(18) 0.1634(18) 0.1342(7) 0.069(6) Uiso 1 1 d D . .
C67 C 0.912(5) 0.222(4) 0.0874(11) 0.085(15) Uiso 0.5 1 d PD . .
H67A H 0.8392 0.2522 0.0752 0.127 Uiso 0.5 1 calc PR . .
H67B H 0.9749 0.1692 0.0663 0.127 Uiso 0.5 1 calc PR . .
H67C H 0.9292 0.2827 0.0904 0.127 Uiso 0.5 1 calc PR . .
C68 C 1.017(3) 0.101(4) 0.1492(18) 0.101(18) Uiso 0.5 1 d PD . .
H68A H 1.0106 0.0598 0.1788 0.151 Uiso 0.5 1 calc PR . .
H68B H 1.0458 0.1531 0.1525 0.151 Uiso 0.5 1 calc PR . .
H68C H 1.0718 0.0482 0.1261 0.151 Uiso 0.5 1 calc PR . .
C70 C 0.867(3) 0.727(3) 0.0567(12) 0.131(11) Uiso 1 1 d . . .
C71 C 0.881(4) 0.838(4) 0.0631(15) 0.216(18) Uiso 1 1 d . . .
H71A H 0.8053 0.904 0.0635 0.325 Uiso 1 1 calc R . .
H71B H 0.9364 0.847 0.0375 0.325 Uiso 1 1 calc R . .
H71C H 0.9082 0.8291 0.0921 0.325 Uiso 1 1 calc R . .
C72 C 0.999(5) 0.648(5) 0.056(2) 0.35(3) Uiso 1 1 d . . .
H72A H 1.0204 0.6494 0.0851 0.52 Uiso 1 1 calc R . .
H72B H 1.0441 0.6722 0.0306 0.52 Uiso 1 1 calc R . .
H72C H 1.0147 0.572 0.0515 0.52 Uiso 1 1 calc R . .
C73 C 0.795(3) 0.764(3) 0.0180(13) 0.181(15) Uiso 1 1 d . . .
H73A H 0.719 0.8267 0.0276 0.272 Uiso 1 1 calc R . .
H73B H 0.7834 0.7026 0.0112 0.272 Uiso 1 1 calc R . .
H73C H 0.8352 0.7877 -0.0096 0.272 Uiso 1 1 calc R . .
C74 C 0.303(2) 0.812(2) 0.0325(10) 0.106(9) Uiso 1 1 d . . .
C75 C 0.378(3) 0.849(3) -0.0006(13) 0.183(15) Uiso 1 1 d . . .
H75A H 0.3624 0.8527 -0.0316 0.275 Uiso 1 1 calc R . .
H75B H 0.4593 0.7972 0.0009 0.275 Uiso 1 1 calc R . .
H75C H 0.3626 0.9231 0.0066 0.275 Uiso 1 1 calc R . .
C76 C 0.333(3) 0.695(3) 0.0195(14) 0.209(18) Uiso 1 1 d . . .
H76A H 0.2819 0.6682 0.0404 0.313 Uiso 1 1 calc R . .
H76B H 0.4136 0.6443 0.022 0.313 Uiso 1 1 calc R . .
H76C H 0.3206 0.6994 -0.0122 0.313 Uiso 1 1 calc R . .
C77 C 0.165(3) 0.904(3) 0.0237(12) 0.157(13) Uiso 1 1 d . . .
H77A H 0.1094 0.8847 0.0454 0.235 Uiso 1 1 calc R . .
H77B H 0.1569 0.9005 -0.0078 0.235 Uiso 1 1 calc R . .
H77C H 0.1499 0.9794 0.0285 0.235 Uiso 1 1 calc R . .
C78 C 0.295(2) 0.312(2) 0.1403(9) 0.094(8) Uiso 1 1 d D . .
C79 C 0.411(3) 0.225(4) 0.1112(17) 0.103(17) Uiso 0.5 1 d PD . .
H79A H 0.391 0.1851 0.0926 0.154 Uiso 0.5 1 calc PR . .
H79B H 0.462 0.1717 0.1322 0.154 Uiso 0.5 1 calc PR . .
H79C H 0.4504 0.2641 0.091 0.154 Uiso 0.5 1 calc PR . .
C79' C 0.377(5) 0.187(3) 0.155(2) 0.17(3) Uiso 0.5 1 d PD . .
H79D H 0.3439 0.1667 0.1856 0.252 Uiso 0.5 1 calc PR . .
H79E H 0.4542 0.1789 0.1564 0.252 Uiso 0.5 1 calc PR . .
H79F H 0.3846 0.1374 0.1327 0.252 Uiso 0.5 1 calc PR . .
C80 C 0.249(6) 0.233(5) 0.174(2) 0.16(3) Uiso 0.5 1 d PD . .
H80A H 0.1807 0.2788 0.1957 0.238 Uiso 0.5 1 calc PR . .
H80B H 0.3101 0.1802 0.1914 0.238 Uiso 0.5 1 calc PR . .
H80C H 0.2284 0.1935 0.1561 0.238 Uiso 0.5 1 calc PR . .
C82 C 0.037(3) 0.210(3) 0.3331(7) 0.198(16) Uiso 1 1 d D . .
H82A H 0.0962 0.1329 0.3389 0.238 Uiso 1 1 calc R . .
H82B H 0.0731 0.2596 0.3326 0.238 Uiso 1 1 calc R . .
C83 C 0.336(4) 0.617(4) 0.3445(17) 0.28(3) Uiso 1 1 d D . .
H83A H 0.3922 0.562 0.3222 0.334 Uiso 1 1 calc R . .
H83B H 0.3458 0.6859 0.3382 0.334 Uiso 1 1 calc R . .
C84 C 0.712(3) 0.866(4) 0.242(2) 0.32(3) Uiso 1 1 d D . .
H84A H 0.6885 0.869 0.2763 0.383 Uiso 1 1 calc R . .
H84B H 0.6864 0.8156 0.233 0.383 Uiso 1 1 calc R . .
C85 C 0.616(3) 0.536(3) 0.1000(10) 0.162(13) Uiso 1 1 d D . .
H85A H 0.6704 0.5048 0.1225 0.194 Uiso 1 1 calc R . .
H85B H 0.5638 0.6149 0.1062 0.194 Uiso 1 1 calc R . .
Cl1 Cl -0.0023(10) 0.2223(10) 0.2795(4) 0.197(4) Uiso 1 1 d D . .
Cl2 Cl -0.0802(14) 0.2438(13) 0.3780(6) 0.268(7) Uiso 1 1 d D . .
Cl3 Cl 0.183(2) 0.6460(19) 0.3442(8) 0.365(10) Uiso 1 1 d D . .
Cl4 Cl 0.349(2) 0.561(2) 0.4050(10) 0.422(13) Uiso 1 1 d D . .
Cl5 Cl 0.853(2) 0.804(2) 0.2326(9) 0.406(13) Uiso 1 1 d D . .
Cl6 Cl 0.6323(16) 0.9909(16) 0.2205(6) 0.292(8) Uiso 1 1 d D . .
Cl7 Cl 0.6943(13) 0.5268(12) 0.0443(6) 0.246(6) Uiso 1 1 d D . .
Cl8 Cl 0.5361(10) 0.4628(9) 0.1055(4) 0.181(4) Uiso 1 1 d D . .
C81' C 0.301(5) 0.369(5) 0.0892(13) 0.13(2) Uiso 0.5 1 d PD . .
H81A H 0.2332 0.442 0.0881 0.2 Uiso 0.5 1 calc PR . .
H81B H 0.3004 0.322 0.0675 0.2 Uiso 0.5 1 calc PR . .
H81C H 0.3717 0.3777 0.0808 0.2 Uiso 0.5 1 calc PR . .
C80' C 0.163(3) 0.331(6) 0.156(2) 0.15(3) Uiso 0.5 1 d PD . .
H80D H 0.1229 0.388 0.1784 0.232 Uiso 0.5 1 calc PR . .
H80E H 0.1629 0.2617 0.1693 0.232 Uiso 0.5 1 calc PR . .
H80F H 0.1243 0.3562 0.1288 0.232 Uiso 0.5 1 calc PR . .
C68' C 0.977(4) 0.061(3) 0.1605(19) 0.12(2) Uiso 0.5 1 d PD . .
H68D H 0.9293 0.0379 0.1852 0.177 Uiso 0.5 1 calc PR . .
H68E H 1.028 0.0782 0.1739 0.177 Uiso 0.5 1 calc PR . .
H68F H 1.0242 0.0011 0.1396 0.177 Uiso 0.5 1 calc PR . .
C67' C 0.980(4) 0.193(6) 0.0974(18) 0.16(3) Uiso 0.5 1 d PD . .
H67D H 1.0201 0.222 0.1116 0.242 Uiso 0.5 1 calc PR . .
H67E H 0.9346 0.2505 0.0757 0.242 Uiso 0.5 1 calc PR . .
H67F H 1.0367 0.1274 0.081 0.242 Uiso 0.5 1 calc PR . .
C81 C 0.194(4) 0.370(6) 0.110(2) 0.17(3) Uiso 0.5 1 d PD . .
H81D H 0.1222 0.4205 0.1287 0.256 Uiso 0.5 1 calc PR . .
H81E H 0.1813 0.3135 0.0989 0.256 Uiso 0.5 1 calc PR . .
H81F H 0.2157 0.4127 0.0836 0.256 Uiso 0.5 1 calc PR . .
C69 C 0.834(4) 0.101(4) 0.1281(17) 0.076(14) Uiso 0.5 1 d PD . .
H69A H 0.7887 0.0924 0.1576 0.113 Uiso 0.5 1 calc PR . .
H69B H 0.8897 0.0274 0.117 0.113 Uiso 0.5 1 calc PR . .
H69C H 0.7822 0.1425 0.1056 0.113 Uiso 0.5 1 calc PR . .
C69' C 0.857(5) 0.125(5) 0.1003(15) 0.12(2) Uiso 0.5 1 d PD . .
H69D H 0.7996 0.1005 0.117 0.178 Uiso 0.5 1 calc PR . .
H69E H 0.9221 0.0636 0.0838 0.178 Uiso 0.5 1 calc PR . .
H69F H 0.8204 0.1868 0.0783 0.178 Uiso 0.5 1 calc PR . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C28 2.02(2) . ?
Au1 P1 2.274(6) . ?
Au1 Au2 3.0064(17) . ?
Au2 C60 2.06(2) . ?
Au2 P2 2.275(5) . ?
P1 C4 1.83(2) . ?
P1 C10 1.84(2) . ?
P1 C1 1.85(2) . ?
P2 C22' 1.76(3) . ?
P2 C16 1.767(16) . ?
P2 C2 1.850(17) . ?
P2 C22 1.87(3) . ?
C1 C2 1.40(2) . ?
C1 C3 1.43(2) . ?
C2 C3 1.39(2) 2_676 ?
C3 C2 1.39(2) 2_676 ?
C4 C5 1.35(3) . ?
C4 C9 1.41(3) . ?
C5 C6 1.46(3) . ?
C6 C7 1.34(3) . ?
C7 C8 1.27(4) . ?
C8 C9 1.46(4) . ?
C10 C11 1.33(3) . ?
C10 C15 1.39(3) . ?
C11 C12 1.45(4) . ?
C12 C13 1.29(4) . ?
C13 C14 1.22(3) . ?
C14 C15 1.26(3) . ?
C16 C17 1.39 . ?
C16 C21 1.39 . ?
C17 C18 1.39 . ?
C18 C19 1.39 . ?
C19 C20 1.39 . ?
C20 C21 1.39 . ?
C22 C23 1.39 . ?
C22 C27 1.39 . ?
C23 C24 1.39 . ?
C24 C25 1.39 . ?
C25 C26 1.39 . ?
C26 C27 1.39 . ?
C22' C23' 1.39 . ?
C22' C27' 1.39 . ?
C23' C24' 1.39 . ?
C24' C25' 1.39 . ?
C25' C26' 1.39 . ?
C26' C27' 1.39 . ?
C28 C29 1.18(3) . ?
C29 C30 1.43(3) . ?
C30 O1 1.43(2) . ?
O1 C32 1.42(2) . ?
C32 C33 1.35(2) . ?
C32 C37 1.43(2) . ?
C33 C34 1.39(3) . ?
C33 C38 1.56(3) . ?
C34 C35 1.41(3) . ?
C35 C36 1.42(3) . ?
C35 C66 1.53(3) . ?
C36 C37 1.40(2) . ?
C37 C59 1.47(3) . ?
C38 C39 1.55(3) . ?
C39 C44 1.38(3) . ?
C39 C40 1.41(3) . ?
C40 O4 1.33(2) . ?
C40 C41 1.43(3) . ?
C41 C42 1.39(3) . ?
C41 C45 1.46(3) . ?
C42 C43 1.45(3) . ?
C43 C44 1.38(3) . ?
C43 C70 1.67(4) . ?
C45 C46 1.52(3) . ?
C46 C47 1.36(2) . ?
C46 C51 1.44(3) . ?
C47 C48 1.40(2) . ?
C47 O2 1.41(2) . ?
C48 C49 1.42(2) . ?
C48 C52 1.55(3) . ?
C49 C50 1.37(2) . ?
C50 C51 1.36(2) . ?
C50 C74 1.55(3) . ?
C52 C53 1.49(3) . ?
C53 C54 1.33(3) . ?
C53 C58 1.35(3) . ?
C54 C55 1.37(3) . ?
C54 O3 1.41(2) . ?
C55 C56 1.39(3) . ?
C55 C59 1.56(3) . ?
C56 C57 1.33(3) . ?
C57 C58 1.40(3) . ?
C57 C78 1.55(3) . ?
C60 C61 1.15(3) . ?
C61 C62 1.48(3) . ?
C62 O2 1.44(2) . ?
C66 C67' 1.48(2) . ?
C66 C68' 1.48(2) . ?
C66 C68 1.49(2) . ?
C66 C69' 1.49(2) . ?
C66 C67 1.49(2) . ?
C66 C69 1.49(2) . ?
C70 C73 1.50(4) . ?
C70 C72 1.53(6) . ?
C70 C71 1.62(4) . ?
C74 C75 1.42(4) . ?
C74 C76 1.52(4) . ?
C74 C77 1.68(4) . ?
C78 C79' 1.56(2) . ?
C78 C79 1.57(2) . ?
C78 C81 1.57(2) . ?
C78 C80 1.57(2) . ?
C78 C81' 1.57(2) . ?
C78 C80' 1.58(2) . ?
C82 Cl2 1.71(2) . ?
C82 Cl1 1.71(2) . ?
C83 Cl4 1.82(4) . ?
C83 Cl3 1.84(4) . ?
C84 Cl5 1.59(3) . ?
C84 Cl6 1.62(3) . ?
C85 Cl8 1.71(2) . ?
C85 Cl7 1.71(2) . ?

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
C28 Au1 P1 174.1(6) . . ?
C28 Au1 Au2 105.3(6) . . ?
P1 Au1 Au2 80.41(16) . . ?
C60 Au2 P2 172.9(6) . . ?
C60 Au2 Au1 97.0(6) . . ?
P2 Au2 Au1 88.92(16) . . ?
C4 P1 C10 105.2(10) . . ?
C4 P1 C1 105.6(9) . . ?
C10 P1 C1 103.9(10) . . ?
C4 P1 Au1 110.8(8) . . ?
C10 P1 Au1 117.5(7) . . ?
C1 P1 Au1 112.9(7) . . ?
C22' P2 C16 107.8(13) . . ?
C22' P2 C2 103.1(12) . . ?
C16 P2 C2 103.0(8) . . ?
C22' P2 C22 6.1(19) . . ?
C16 P2 C22 102.9(16) . . ?
C2 P2 C22 101.0(16) . . ?
C22' P2 Au2 108.9(12) . . ?
C16 P2 Au2 110.1(7) . . ?
C2 P2 Au2 123.0(6) . . ?
C22 P2 Au2 114.5(14) . . ?
C2 C1 C3 119.4(18) . . ?
C2 C1 P1 122.8(14) . . ?
C3 C1 P1 117.7(14) . . ?
C3 C2 C1 119.3(16) 2_676 . ?
C3 C2 P2 113.4(13) 2_676 . ?
C1 C2 P2 127.2(14) . . ?
C2 C3 C1 121.2(17) 2_676 . ?
C5 C4 C9 123(2) . . ?
C5 C4 P1 120.3(19) . . ?
C9 C4 P1 117.1(19) . . ?
C4 C5 C6 115(2) . . ?
C7 C6 C5 122(3) . . ?
C8 C7 C6 123(4) . . ?
C7 C8 C9 120(4) . . ?
C4 C9 C8 117(3) . . ?
C11 C10 C15 115(2) . . ?
C11 C10 P1 124(2) . . ?
C15 C10 P1 119.8(19) . . ?
C10 C11 C12 121(3) . . ?
C13 C12 C11 110(4) . . ?
C14 C13 C12 133(4) . . ?
C13 C14 C15 116(4) . . ?
C14 C15 C10 124(3) . . ?
C17 C16 C21 120 . . ?
C17 C16 P2 124.8(15) . . ?
C21 C16 P2 115.2(15) . . ?
C18 C17 C16 120 . . ?
C19 C18 C17 120 . . ?
C18 C19 C20 120 . . ?
C21 C20 C19 120 . . ?
C20 C21 C16 120 . . ?
C23 C22 C27 120 . . ?
C23 C22 P2 115(3) . . ?
C27 C22 P2 124(3) . . ?
C24 C23 C22 120 . . ?
C23 C24 C25 120 . . ?
C26 C25 C24 120 . . ?
C27 C26 C25 120 . . ?
C26 C27 C22 120 . . ?
C23' C22' C27' 120 . . ?
C23' C22' P2 120(2) . . ?
C27' C22' P2 118(2) . . ?
C24' C23' C22' 120 . . ?
C23' C24' C25' 120 . . ?
C26' C25' C24' 120 . . ?
C27' C26' C25' 120 . . ?
C26' C27' C22' 120 . . ?
C29 C28 Au1 172(2) . . ?
C28 C29 C30 176(2) . . ?
C29 C30 O1 108.5(18) . . ?
C32 O1 C30 116.4(15) . . ?
C33 C32 O1 120.0(17) . . ?
C33 C32 C37 123.0(19) . . ?
O1 C32 C37 117.0(16) . . ?
C32 C33 C34 119.5(19) . . ?
C32 C33 C38 122.1(19) . . ?
C34 C33 C38 118.3(18) . . ?
C33 C34 C35 122.8(19) . . ?
C34 C35 C36 114.7(19) . . ?
C34 C35 C66 123.8(18) . . ?
C36 C35 C66 121.5(18) . . ?
C37 C36 C35 124.8(19) . . ?
C36 C37 C32 114.8(18) . . ?
C36 C37 C59 122.8(18) . . ?
C32 C37 C59 122.3(18) . . ?
C39 C38 C33 113.3(16) . . ?
C44 C39 C40 124(2) . . ?
C44 C39 C38 118(2) . . ?
C40 C39 C38 118.4(18) . . ?
O4 C40 C39 120.8(19) . . ?
O4 C40 C41 121.6(18) . . ?
C39 C40 C41 117.3(19) . . ?
C42 C41 C40 121(2) . . ?
C42 C41 C45 119(2) . . ?
C40 C41 C45 119.6(19) . . ?
C41 C42 C43 117(2) . . ?
C44 C43 C42 124(2) . . ?
C44 C43 C70 119(2) . . ?
C42 C43 C70 117(2) . . ?
C39 C44 C43 117(2) . . ?
C41 C45 C46 112.0(17) . . ?
C47 C46 C51 117.2(17) . . ?
C47 C46 C45 124.5(18) . . ?
C51 C46 C45 118.3(18) . . ?
C46 C47 C48 124.7(19) . . ?
C46 C47 O2 119.0(16) . . ?
C48 C47 O2 116.3(16) . . ?
C47 C48 C49 115.1(17) . . ?
C47 C48 C52 123.4(18) . . ?
C49 C48 C52 121.2(17) . . ?
C50 C49 C48 121.6(18) . . ?
C51 C50 C49 121.4(19) . . ?
C51 C50 C74 118(2) . . ?
C49 C50 C74 120.9(19) . . ?
C50 C51 C46 119.6(19) . . ?
C53 C52 C48 111.8(18) . . ?
C54 C53 C58 116(2) . . ?
C54 C53 C52 122(2) . . ?
C58 C53 C52 122(2) . . ?
C53 C54 C55 124(2) . . ?
C53 C54 O3 119(2) . . ?
C55 C54 O3 116.7(19) . . ?
C54 C55 C56 117(2) . . ?
C54 C55 C59 122.0(19) . . ?
C56 C55 C59 120(2) . . ?
C57 C56 C55 121(2) . . ?
C56 C57 C58 117(2) . . ?
C56 C57 C78 121(2) . . ?
C58 C57 C78 122(2) . . ?
C53 C58 C57 124(2) . . ?
C37 C59 C55 112.8(17) . . ?
C61 C60 Au2 175(2) . . ?
C60 C61 C62 172(2) . . ?
O2 C62 C61 107.8(17) . . ?
C47 O2 C62 114.0(16) . . ?
C67' C66 C68' 106(3) . . ?
C67' C66 C68 75(3) . . ?
C68' C66 C68 34.9(16) . . ?
C67' C66 C69' 94(3) . . ?
C68' C66 C69' 108(3) . . ?
C68 C66 C69' 126(4) . . ?
C67' C66 C67 34.4(16) . . ?
C68' C66 C67 136(3) . . ?
C68 C66 C67 109(3) . . ?
C69' C66 C67 71(3) . . ?
C67' C66 C69 127(4) . . ?
C68' C66 C69 88(3) . . ?
C68 C66 C69 120(3) . . ?
C69' C66 C69 33.9(16) . . ?
C67 C66 C69 104(3) . . ?
C67' C66 C35 115(3) . . ?
C68' C66 C35 109(3) . . ?
C68 C66 C35 109(3) . . ?
C69' C66 C35 124(3) . . ?
C67 C66 C35 107(3) . . ?
C69 C66 C35 107(2) . . ?
C73 C70 C72 130(4) . . ?
C73 C70 C71 104(3) . . ?
C72 C70 C71 93(3) . . ?
C73 C70 C43 106(3) . . ?
C72 C70 C43 115(3) . . ?
C71 C70 C43 105(3) . . ?
C75 C74 C76 107(3) . . ?
C75 C74 C50 120(2) . . ?
C76 C74 C50 106(3) . . ?
C75 C74 C77 105(3) . . ?
C76 C74 C77 110(2) . . ?
C50 C74 C77 109(2) . . ?
C57 C78 C79' 103(3) . . ?
C57 C78 C79 114(2) . . ?
C79' C78 C79 51.9(17) . . ?
C57 C78 C81 122(3) . . ?
C79' C78 C81 135(4) . . ?
C79 C78 C81 110(3) . . ?
C57 C78 C80 106(3) . . ?
C79' C78 C80 57(3) . . ?
C79 C78 C80 103(3) . . ?
C81 C78 C80 99(3) . . ?
C57 C78 C81' 108(3) . . ?
C79' C78 C81' 126(3) . . ?
C79 C78 C81' 75(3) . . ?
C81 C78 C81' 52.2(17) . . ?
C80 C78 C81' 144(4) . . ?
C57 C78 C80' 107(3) . . ?
C79' C78 C80' 107(3) . . ?
C79 C78 C80' 136(4) . . ?
C81 C78 C80' 53(3) . . ?
C80 C78 C80' 52.3(17) . . ?
C81' C78 C80' 105(3) . . ?
Cl2 C82 Cl1 113(2) . . ?
Cl4 C83 Cl3 99(3) . . ?
Cl5 C84 Cl6 124(4) . . ?
Cl8 C85 Cl7 109(2) . . ?
