# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2B
_database_code_depnum_ccdc_archive 'CCDC 2074756'
loop_
_audit_author_name
_audit_author_address
'Andrea Deak'
;Research Centre for Natural Sciences, Institute of Materials and Environmental Chemistry, Supramolec
Hungary
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT971_2B                  
;
PROBLEM: Check Calcd Resid. Dens. 1.73A From C10 2.58 eA-3
RESPONSE: This residual electron density maximum is 1.83 Angstrom from the 
C10 atom of the disordered dichloromethane molecule. The dichloromethane
molecule could be modelled with a site occupancy factor of 0.437(5). 
Alternate positions for the Cl atom have been tried, but only the current 
structural model resulted in a reasonable geometry and stable refinement. 
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Au I O P2, 0.437(C2 H4 Cl4)'
_chemical_formula_sum            'C39.88 H33.75 Au Cl1.75 I O P2'
_chemical_formula_weight         976.82

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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.6584(2)
_cell_length_b                   18.3753(4)
_cell_length_c                   12.2711(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.481(2)
_cell_angle_gamma                90
_cell_volume                     1840.57(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    110244
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      28.73

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             946
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    5.080
_shelx_estimated_absorpt_T_min   0.151
_shelx_estimated_absorpt_T_max   0.311

_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.1318
_exptl_absorpt_correction_T_min  0.0238
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_special_details           
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'R Axis Rapid CrystalClear (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124016
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.339
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4895
_reflns_number_gt                4816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SIR2014 (Altomare et al., 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae, 2020), PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+7.3809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4895
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.83566(2) 0.250000 0.24245(2) 0.01934(7) Uani 1 2 d S T P A .
I1 I 1.07425(5) 0.250000 0.44961(3) 0.03304(10) Uani 1 2 d S T P . .
P1 P 0.71557(12) 0.14162(6) 0.15376(10) 0.0273(2) Uani 1 1 d . . . . .
O1 O 0.6490(5) 0.250000 -0.0306(3) 0.0280(8) Uani 1 2 d S T P . .
C1 C 0.7298(5) 0.1278(3) 0.0106(4) 0.0332(9) Uani 1 1 d . . . . .
C2 C 0.7803(6) 0.0616(3) -0.0238(5) 0.0497(14) Uani 1 1 d . . . . .
H2 H 0.798099 0.020177 0.025272 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8040(6) 0.0570(5) -0.1303(6) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.839706 0.012466 -0.153133 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7767(7) 0.1157(5) -0.2025(5) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.792372 0.110799 -0.275170 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7261(6) 0.1831(4) -0.1725(4) 0.0531(16) Uani 1 1 d . . . . .
C6 C 0.7028(5) 0.1860(3) -0.0654(4) 0.0357(10) Uani 1 1 d . . . . .
C7 C 0.6846(9) 0.250000 -0.2498(6) 0.062(3) Uani 1 2 d S T P . .
C8 C 0.4978(10) 0.250000 -0.3156(7) 0.063(2) Uani 1 2 d S T P . .
H8A H 0.439863 0.265044 -0.262994 0.094 Uiso 0.5 1 d . U P . .
H8B H 0.462793 0.200927 -0.344530 0.094 Uiso 0.5 1 d . U P . .
H8C H 0.472930 0.284029 -0.380576 0.094 Uiso 0.5 1 d . U P . .
C9 C 0.7747(15) 0.250000 -0.3383(8) 0.111(6) Uani 1 2 d S T P . .
H9A H 0.732401 0.289441 -0.394028 0.167 Uiso 0.5 1 d . U P . .
H9B H 0.757339 0.203269 -0.379087 0.167 Uiso 0.5 1 d . U P . .
H9C H 0.892263 0.257290 -0.298255 0.167 Uiso 0.5 1 d . U P . .
C1A C 0.7816(6) 0.0556(2) 0.2270(5) 0.0391(11) Uani 1 1 d . . . . .
C2A C 0.9407(7) 0.0503(2) 0.3029(4) 0.0405(11) Uani 1 1 d . . . . .
H2A H 1.011922 0.091080 0.314684 0.049 Uiso 1 1 calc R U . . .
C3A C 0.9969(11) -0.0146(3) 0.3623(5) 0.066(2) Uani 1 1 d . . . . .
H3A H 1.106442 -0.018087 0.413768 0.080 Uiso 1 1 calc R U . . .
C4A C 0.8935(15) -0.0737(3) 0.3461(10) 0.108(4) Uani 1 1 d . . . . .
H4A H 0.932626 -0.118518 0.383636 0.130 Uiso 1 1 calc R U . . .
C5A C 0.7422(15) -0.0676(3) 0.2792(10) 0.108(4) Uani 1 1 d . . . . .
H5A H 0.670045 -0.107271 0.274640 0.130 Uiso 1 1 calc R U . . .
C6A C 0.6794(9) -0.0041(3) 0.2123(9) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.570563 -0.002902 0.159291 0.102 Uiso 1 1 calc R U . . .
C1BX C 0.5078(15) 0.1383(7) 0.1535(11) 0.025(2) Uani 0.505(13) 1 d . . P A 1
C2BX C 0.3799(16) 0.1397(7) 0.0490(13) 0.033(3) Uani 0.505(13) 1 d . . P A 1
H2BX H 0.402718 0.138496 -0.021489 0.040 Uiso 0.505(13) 1 calc R U P A 1
C3BX C 0.2179(13) 0.1427(6) 0.0470(12) 0.039(2) Uani 0.505(13) 1 d . . P A 1
H3BX H 0.131142 0.143498 -0.024997 0.047 Uiso 0.505(13) 1 calc R U P A 1
C4BX C 0.1836(12) 0.1446(6) 0.1466(11) 0.039(3) Uani 0.505(13) 1 d . . P A 1
H4BX H 0.072839 0.145968 0.144223 0.047 Uiso 0.505(13) 1 calc R U P A 1
C5BX C 0.3098(12) 0.1446(6) 0.2529(10) 0.041(3) Uani 0.505(13) 1 d . . P A 1
H5BX H 0.284949 0.146309 0.322662 0.050 Uiso 0.505(13) 1 calc R U P A 1
C6BX C 0.4722(10) 0.1420(5) 0.2567(9) 0.031(2) Uani 0.505(13) 1 d . . P A 1
H6BX H 0.558558 0.142755 0.328961 0.037 Uiso 0.505(13) 1 calc R U P A 1
C1BY C 0.4878(13) 0.1512(6) 0.1099(12) 0.021(2) Uani 0.495(13) 1 d . . P A 2
C2BY C 0.3792(13) 0.1374(6) 0.0004(12) 0.028(2) Uani 0.495(13) 1 d . . P A 2
H2BY H 0.419174 0.122990 -0.059601 0.034 Uiso 0.495(13) 1 calc R U P A 2
C3BY C 0.2111(12) 0.1446(5) -0.0221(14) 0.042(3) Uani 0.495(13) 1 d . . P A 2
H3BY H 0.136602 0.137030 -0.098048 0.050 Uiso 0.495(13) 1 calc R U P A 2
C4BY C 0.1539(13) 0.1628(6) 0.0661(13) 0.043(3) Uani 0.495(13) 1 d . . P A 2
H4BY H 0.039250 0.166838 0.051042 0.051 Uiso 0.495(13) 1 calc R U P A 2
C5BY C 0.2596(13) 0.1750(6) 0.1748(11) 0.040(3) Uani 0.495(13) 1 d . . P A 2
H5BY H 0.218446 0.186791 0.235375 0.048 Uiso 0.495(13) 1 calc R U P A 2
C6BY C 0.4309(11) 0.1700(5) 0.1978(9) 0.031(2) Uani 0.495(13) 1 d . . P A 2
H6BY H 0.505338 0.179657 0.273049 0.037 Uiso 0.495(13) 1 calc R U P A 2
C10 C 0.5213(18) 0.0361(8) 0.4148(12) 0.054(3) Uani 0.437(5) 1 d . . P . .
H10A H 0.627939 0.053274 0.411415 0.065 Uiso 0.437(5) 1 calc R U P . .
H10B H 0.449230 0.025876 0.334767 0.065 Uiso 0.437(5) 1 calc R U P . .
Cl1 Cl 0.4351(6) 0.1032(2) 0.4722(4) 0.0758(15) Uani 0.437(5) 1 d . . P . .
Cl2 Cl 0.5513(7) -0.0438(3) 0.4950(4) 0.0839(16) Uani 0.437(5) 1 d . . P . .


_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 P1 2.3403(10) . ?
Au1 P1 2.3403(10) 4_565 ?
Au1 I1 2.6883(4) . ?
P1 C1BX 1.799(12) . ?
P1 C1A 1.814(5) . ?
P1 C1 1.819(5) . ?
P1 C1BY 1.871(10) . ?
O1 C6 1.383(5) . ?
O1 C6 1.383(5) 4_565 ?
C1 C6 1.386(7) . ?
C1 C2 1.406(6) . ?
C2 C3 1.392(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 C7 1.521(8) . ?
C7 C9 1.535(11) . ?
C7 C8 1.548(11) . ?
C8 H8A 0.9799 . ?
C8 H8B 0.9795 . ?
C8 H8C 0.9794 . ?
C8 H8A 0.980(9) 4_565 ?
C8 H8B 0.980(3) 4_565 ?
C8 H8C 0.979(6) 4_565 ?
C9 H9A 0.9795 . ?
C9 H9B 0.9797 . ?
C9 H9C 0.9806 . ?
C9 H9A 0.980(7) 4_565 ?
C9 H9B 0.980(5) 4_565 ?
C9 H9C 0.981(12) 4_565 ?
C1A C6A 1.384(7) . ?
C1A C2A 1.384(8) . ?
C2A C3A 1.399(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.378(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.298(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.425(11) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1BX C2BX 1.387(16) . ?
C1BX C6BX 1.401(14) . ?
C2BX C3BX 1.395(17) . ?
C2BX H2BX 0.9500 . ?
C3BX C4BX 1.352(17) . ?
C3BX H3BX 0.9500 . ?
C4BX C5BX 1.394(16) . ?
C4BX H4BX 0.9500 . ?
C5BX C6BX 1.393(11) . ?
C5BX H5BX 0.9500 . ?
C6BX H6BX 0.9500 . ?
C1BY C6BY 1.371(15) . ?
C1BY C2BY 1.383(15) . ?
C2BY C3BY 1.394(15) . ?
C2BY H2BY 0.9500 . ?
C3BY C4BY 1.373(19) . ?
C3BY H3BY 0.9500 . ?
C4BY C5BY 1.362(18) . ?
C4BY H4BY 0.9500 . ?
C5BY C6BY 1.418(13) . ?
C5BY H5BY 0.9500 . ?
C6BY H6BY 0.9500 . ?
C10 Cl1 1.711(16) . ?
C10 Cl2 1.738(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Cl1 Cl2 1.156(6) 3_656 ?
Cl2 Cl2 1.862(11) 3_656 ?

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 P1 116.64(6) . 4_565 ?
P1 Au1 I1 121.46(3) . . ?
P1 Au1 I1 121.46(3) 4_565 . ?
C1BX P1 C1A 97.0(4) . . ?
C1BX P1 C1 112.6(4) . . ?
C1A P1 C1 104.2(2) . . ?
C1A P1 C1BY 110.6(4) . . ?
C1 P1 C1BY 98.0(4) . . ?
C1BX P1 Au1 108.6(4) . . ?
C1A P1 Au1 119.56(18) . . ?
C1 P1 Au1 113.88(15) . . ?
C1BY P1 Au1 108.4(3) . . ?
C6 O1 C6 116.5(5) . 4_565 ?
C6 C1 C2 117.8(5) . . ?
C6 C1 P1 119.4(3) . . ?
C2 C1 P1 122.6(4) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 115.9(6) . . ?
C6 C5 C7 118.5(5) . . ?
C4 C5 C7 125.4(5) . . ?
O1 C6 C1 116.6(4) . . ?
O1 C6 C5 119.5(5) . . ?
C1 C6 C5 123.9(5) . . ?
C5 C7 C5 107.9(6) . 4_565 ?
C5 C7 C9 111.8(4) . . ?
C5 C7 C9 111.8(4) 4_565 . ?
C5 C7 C8 108.3(4) . . ?
C5 C7 C8 108.3(4) 4_565 . ?
C9 C7 C8 108.7(7) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.6 . . ?
C7 C8 H8A 109.4(6) . 4_565 ?
H8B C8 H8A 79.3 . 4_565 ?
H8C C8 H8A 134.0 . 4_565 ?
C7 C8 H8B 109.4(5) . 4_565 ?
H8A C8 H8B 79.3 . 4_565 ?
H8B C8 H8B 134.0 . 4_565 ?
H8A C8 H8B 109.5 4_565 4_565 ?
C7 C8 H8C 109.4(7) . 4_565 ?
H8A C8 H8C 134.0 . 4_565 ?
H8C C8 H8C 79.4 . 4_565 ?
H8A C8 H8C 109.5 4_565 4_565 ?
H8B C8 H8C 109.6 4_565 4_565 ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.4 . . ?
C7 C9 H9A 109.5(7) . 4_565 ?
H9A C9 H9A 95.5 . 4_565 ?
H9C C9 H9A 122.4 . 4_565 ?
C7 C9 H9B 109.5(6) . 4_565 ?
H9B C9 H9B 122.5 . 4_565 ?
H9C C9 H9B 95.4 . 4_565 ?
H9A C9 H9B 109.5 4_565 4_565 ?
C7 C9 H9C 109.4(8) . 4_565 ?
H9A C9 H9C 122.4 . 4_565 ?
H9B C9 H9C 95.4 . 4_565 ?
H9A C9 H9C 109.5 4_565 4_565 ?
H9B C9 H9C 109.5 4_565 4_565 ?
C6A C1A C2A 118.8(6) . . ?
C6A C1A P1 123.0(5) . . ?
C2A C1A P1 118.2(3) . . ?
C1A C2A C3A 120.3(6) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A H2A 119.8 . . ?
C4A C3A C2A 120.0(8) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 119.6(7) . . ?
C5A C4A H4A 120.2 . . ?
C3A C4A H4A 120.2 . . ?
C4A C5A C6A 123.1(8) . . ?
C4A C5A H5A 118.5 . . ?
C6A C5A H5A 118.5 . . ?
C1A C6A C5A 117.9(8) . . ?
C1A C6A H6A 121.0 . . ?
C5A C6A H6A 121.0 . . ?
C2BX C1BX C6BX 119.1(10) . . ?
C2BX C1BX P1 119.4(9) . . ?
C6BX C1BX P1 121.2(9) . . ?
C1BX C2BX C3BX 120.3(12) . . ?
C1BX C2BX H2BX 119.8 . . ?
C3BX C2BX H2BX 119.8 . . ?
C4BX C3BX C2BX 120.5(11) . . ?
C4BX C3BX H3BX 119.7 . . ?
C2BX C3BX H3BX 119.7 . . ?
C3BX C4BX C5BX 120.4(9) . . ?
C3BX C4BX H4BX 119.8 . . ?
C5BX C4BX H4BX 119.8 . . ?
C6BX C5BX C4BX 119.9(9) . . ?
C6BX C5BX H5BX 120.0 . . ?
C4BX C5BX H5BX 120.0 . . ?
C5BX C6BX C1BX 119.7(10) . . ?
C5BX C6BX H6BX 120.2 . . ?
C1BX C6BX H6BX 120.2 . . ?
C6BY C1BY C2BY 120.3(10) . . ?
C6BY C1BY P1 114.7(8) . . ?
C2BY C1BY P1 124.9(9) . . ?
C1BY C2BY C3BY 120.2(12) . . ?
C1BY C2BY H2BY 119.9 . . ?
C3BY C2BY H2BY 119.9 . . ?
C4BY C3BY C2BY 119.6(12) . . ?
C4BY C3BY H3BY 120.2 . . ?
C2BY C3BY H3BY 120.2 . . ?
C5BY C4BY C3BY 120.7(10) . . ?
C5BY C4BY H4BY 119.6 . . ?
C3BY C4BY H4BY 119.6 . . ?
C4BY C5BY C6BY 120.1(10) . . ?
C4BY C5BY H5BY 120.0 . . ?
C6BY C5BY H5BY 120.0 . . ?
C1BY C6BY C5BY 119.1(10) . . ?
C1BY C6BY H6BY 120.4 . . ?
C5BY C6BY H6BY 120.4 . . ?
Cl1 C10 Cl2 112.3(8) . . ?
Cl1 C10 H10A 109.1 . . ?
Cl2 C10 H10A 109.1 . . ?
Cl1 C10 H10B 109.1 . . ?
Cl2 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
Cl2 Cl1 C10 56.9(5) 3_656 . ?
Cl1 Cl2 C10 81.2(7) 3_656 3_656 ?
Cl1 Cl2 C10 166.8(7) 3_656 . ?
C10 Cl2 C10 109.2(7) 3_656 . ?
Cl1 Cl2 Cl2 142.1(5) 3_656 3_656 ?
C10 Cl2 Cl2 61.8(6) 3_656 3_656 ?
C10 Cl2 Cl2 47.4(5) . 3_656 ?

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
C1BX P1 C1 C6 82.3(5) . . . . ?
C1A P1 C1 C6 -173.8(3) . . . . ?
C1BY P1 C1 C6 72.4(5) . . . . ?
Au1 P1 C1 C6 -41.8(4) . . . . ?
C1BX P1 C1 C2 -103.0(5) . . . . ?
C1A P1 C1 C2 0.9(4) . . . . ?
C1BY P1 C1 C2 -112.8(5) . . . . ?
Au1 P1 C1 C2 132.9(3) . . . . ?
C6 C1 C2 C3 1.2(7) . . . . ?
P1 C1 C2 C3 -173.7(4) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C3 C4 C5 C7 -176.7(6) . . . . ?
C6 O1 C6 C1 146.1(3) 4_565 . . . ?
C6 O1 C6 C5 -34.0(7) 4_565 . . . ?
C2 C1 C6 O1 178.3(4) . . . . ?
P1 C1 C6 O1 -6.7(5) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
P1 C1 C6 C5 173.5(4) . . . . ?
C4 C5 C6 O1 -178.4(4) . . . . ?
C7 C5 C6 O1 -2.5(7) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C7 C5 C6 C1 177.3(5) . . . . ?
C6 C5 C7 C5 34.8(8) . . . 4_565 ?
C4 C5 C7 C5 -149.7(4) . . . 4_565 ?
C6 C5 C7 C9 158.1(6) . . . . ?
C4 C5 C7 C9 -26.4(9) . . . . ?
C6 C5 C7 C8 -82.2(6) . . . . ?
C4 C5 C7 C8 93.3(7) . . . . ?
C1BX P1 C1A C6A 34.1(7) . . . . ?
C1 P1 C1A C6A -81.3(5) . . . . ?
C1BY P1 C1A C6A 23.1(7) . . . . ?
Au1 P1 C1A C6A 150.1(5) . . . . ?
C1BX P1 C1A C2A -144.4(5) . . . . ?
C1 P1 C1A C2A 100.2(4) . . . . ?
C1BY P1 C1A C2A -155.4(5) . . . . ?
Au1 P1 C1A C2A -28.4(4) . . . . ?
C6A C1A C2A C3A 0.8(7) . . . . ?
P1 C1A C2A C3A 179.4(4) . . . . ?
C1A C2A C3A C4A -0.5(8) . . . . ?
C2A C3A C4A C5A -2.8(11) . . . . ?
C3A C4A C5A C6A 5.8(13) . . . . ?
C2A C1A C6A C5A 1.9(9) . . . . ?
P1 C1A C6A C5A -176.6(5) . . . . ?
C4A C5A C6A C1A -5.4(12) . . . . ?
C1A P1 C1BX C2BX -120.3(10) . . . . ?
C1 P1 C1BX C2BX -11.8(11) . . . . ?
Au1 P1 C1BX C2BX 115.3(9) . . . . ?
C1A P1 C1BX C6BX 66.4(9) . . . . ?
C1 P1 C1BX C6BX 174.9(8) . . . . ?
Au1 P1 C1BX C6BX -58.1(10) . . . . ?
C6BX C1BX C2BX C3BX -1.7(18) . . . . ?
P1 C1BX C2BX C3BX -175.1(9) . . . . ?
C1BX C2BX C3BX C4BX 0.2(18) . . . . ?
C2BX C3BX C4BX C5BX 0.9(18) . . . . ?
C3BX C4BX C5BX C6BX -0.5(17) . . . . ?
C4BX C5BX C6BX C1BX -1.0(16) . . . . ?
C2BX C1BX C6BX C5BX 2.1(16) . . . . ?
P1 C1BX C6BX C5BX 175.4(8) . . . . ?
C1A P1 C1BY C6BY 77.7(8) . . . . ?
C1 P1 C1BY C6BY -173.7(8) . . . . ?
Au1 P1 C1BY C6BY -55.2(9) . . . . ?
C1A P1 C1BY C2BY -99.0(10) . . . . ?
C1 P1 C1BY C2BY 9.5(11) . . . . ?
Au1 P1 C1BY C2BY 128.1(9) . . . . ?
C6BY C1BY C2BY C3BY 1.8(17) . . . . ?
P1 C1BY C2BY C3BY 178.4(9) . . . . ?
C1BY C2BY C3BY C4BY -2.5(16) . . . . ?
C2BY C3BY C4BY C5BY 1.1(16) . . . . ?
C3BY C4BY C5BY C6BY 0.9(16) . . . . ?
C2BY C1BY C6BY C5BY 0.2(16) . . . . ?
P1 C1BY C6BY C5BY -176.7(8) . . . . ?
C4BY C5BY C6BY C1BY -1.5(15) . . . . ?
Cl2 C10 Cl1 Cl2 -8.7(7) . . . 3_656 ?
Cl1 C10 Cl2 Cl1 146(3) . . . 3_656 ?
Cl1 C10 Cl2 C10 6.1(5) . . . 3_656 ?
Cl1 C10 Cl2 Cl2 6.1(5) . . . 3_656 ?

_refine_diff_density_max         2.703
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.144



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2G
_database_code_depnum_ccdc_archive 'CCDC 2074757'
loop_
_audit_author_name
_audit_author_address
'Andrea Deak'
;Research Centre for Natural Sciences, Institute of Materials and Environmental Chemistry, Supramolec
Hungary
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT910_2G                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: This alert may be caused by reflections covered by the beam stop, 
since the unit cell is large and 
Mo radiation was used for the measurement.
;
_vrf_PLAT934_2G                  
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 3 Check
RESPONSE: This alert arises from the inclusion of some slightly
disagreeable reflections in the refinement resulting from a non-
ideally diffracting crystal, which contains solvent molecules. 
As the difference between I(obs) and I(calc) was not too large,
we used these reflections in the refinement, and they were not 
removed by OMIT instruction.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Au I O P2, C H2 Cl2'
_chemical_formula_sum            'C40 H34 Au Cl2 I O P2'
_chemical_formula_weight         987.38

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1868(3)
_cell_length_b                   21.0096(6)
_cell_length_c                   18.6435(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.5160(10)
_cell_angle_gamma                90
_cell_volume                     3581.74(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    117434
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.52

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.699
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.521
_exptl_absorpt_coefficient_mu    5.240
_shelx_estimated_absorpt_T_min   0.121
_shelx_estimated_absorpt_T_max   0.171
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0961
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_special_details           
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'R Axis Rapid CrystalClear (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148538
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8186
_reflns_number_gt                7990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SIR2014 (Altomare et al., 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae, 2020), PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+22.6474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8186
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.23292(2) 0.23484(2) 0.40391(2) 0.01663(5) Uani 1 1 d . . . . .
P1 P 0.19291(12) 0.32003(5) 0.48281(6) 0.0161(2) Uani 1 1 d . . . . .
P2 P 0.13537(12) 0.13647(5) 0.43271(6) 0.0169(2) Uani 1 1 d . . . . .
I1 I 0.39193(3) 0.25828(2) 0.29228(2) 0.02482(8) Uani 1 1 d . . . . .
C1 C 0.2963(5) 0.3102(2) 0.5707(2) 0.0173(8) Uani 1 1 d . . . . .
C2 C 0.3803(5) 0.3589(2) 0.6055(2) 0.0196(9) Uani 1 1 d . . . . .
H2 H 0.374657 0.400862 0.586356 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4709(5) 0.3465(2) 0.6672(3) 0.0224(9) Uani 1 1 d . . . . .
H3 H 0.527578 0.379917 0.690081 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4802(5) 0.2852(2) 0.6963(2) 0.0206(9) Uani 1 1 d . . . . .
H4 H 0.545018 0.277243 0.738209 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3959(5) 0.2357(2) 0.6650(2) 0.0187(9) Uani 1 1 d . . . . .
C6 C 0.3061(5) 0.2499(2) 0.6025(2) 0.0161(8) Uani 1 1 d . . . . .
C7 C 0.3892(5) 0.1688(2) 0.6963(2) 0.0177(8) Uani 1 1 d . . . . .
C8 C 0.5258(5) 0.1521(2) 0.7458(3) 0.0239(10) Uani 1 1 d . . . . .
H8A H 0.513939 0.109907 0.766841 0.036 Uiso 1 1 calc R U . . .
H8B H 0.540252 0.183808 0.784406 0.036 Uiso 1 1 calc R U . . .
H8C H 0.611092 0.151906 0.717986 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2534(5) 0.1667(2) 0.7390(3) 0.0227(9) Uani 1 1 d . . . . .
H9A H 0.165812 0.176502 0.706608 0.034 Uiso 1 1 calc R U . . .
H9B H 0.264257 0.198179 0.777905 0.034 Uiso 1 1 calc R U . . .
H9C H 0.244003 0.124130 0.759447 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3662(5) 0.1226(2) 0.6327(2) 0.0175(8) Uani 1 1 d . . . . .
C11 C 0.4228(5) 0.0613(2) 0.6320(3) 0.0214(9) Uani 1 1 d . . . . .
H11 H 0.486142 0.046814 0.671960 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3883(5) 0.0207(2) 0.5739(3) 0.0234(10) Uani 1 1 d . . . . .
H12 H 0.426998 -0.021222 0.574833 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2979(5) 0.0412(2) 0.5146(3) 0.0208(9) Uani 1 1 d . . . . .
H13 H 0.274271 0.012884 0.475448 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2411(5) 0.1029(2) 0.5118(2) 0.0167(8) Uani 1 1 d . . . . .
C15 C 0.2769(5) 0.1423(2) 0.5719(2) 0.0167(8) Uani 1 1 d . . . . .
O1 O 0.2185(3) 0.20281(14) 0.56898(16) 0.0167(6) Uani 1 1 d . . . . .
C1A C 0.2417(5) 0.4001(2) 0.4575(2) 0.0194(9) Uani 1 1 d . . . . .
C2A C 0.3700(5) 0.4079(2) 0.4258(3) 0.0222(9) Uani 1 1 d . . . . .
H2A H 0.424432 0.371528 0.414051 0.027 Uiso 1 1 calc R U . . .
C3A C 0.4210(6) 0.4686(3) 0.4109(3) 0.0271(10) Uani 1 1 d . . . . .
H3A H 0.512182 0.473576 0.391435 0.032 Uiso 1 1 calc R U . . .
C4A C 0.3393(6) 0.5209(3) 0.4244(3) 0.0296(11) Uani 1 1 d . . . . .
H4A H 0.373434 0.562116 0.413446 0.036 Uiso 1 1 calc R U . . .
C5A C 0.2082(7) 0.5145(3) 0.4538(4) 0.0418(15) Uani 1 1 d . . . . .
H5A H 0.150777 0.550924 0.462069 0.050 Uiso 1 1 calc R U . . .
C6A C 0.1606(6) 0.4537(3) 0.4713(4) 0.0354(13) Uani 1 1 d . . . . .
H6A H 0.071650 0.449023 0.492856 0.042 Uiso 1 1 calc R U . . .
C1B C 0.0014(5) 0.3225(2) 0.4999(2) 0.0184(8) Uani 1 1 d . . . . .
C2B C -0.1020(5) 0.3330(3) 0.4413(3) 0.0291(11) Uani 1 1 d . . . . .
H2B H -0.070565 0.342174 0.395308 0.035 Uiso 1 1 calc R U . . .
C3B C -0.2499(6) 0.3300(3) 0.4494(3) 0.0351(13) Uani 1 1 d . . . . .
H3B H -0.319852 0.337842 0.409426 0.042 Uiso 1 1 calc R U . . .
C4B C -0.2951(6) 0.3156(3) 0.5164(3) 0.0293(11) Uani 1 1 d . . . . .
H4B H -0.396536 0.311989 0.521792 0.035 Uiso 1 1 calc R U . . .
C5B C -0.1948(6) 0.3064(3) 0.5748(3) 0.0295(11) Uani 1 1 d . . . . .
H5B H -0.227084 0.297759 0.620705 0.035 Uiso 1 1 calc R U . . .
C6B C -0.0460(5) 0.3097(3) 0.5670(3) 0.0259(10) Uani 1 1 d . . . . .
H6B H 0.023329 0.303104 0.607499 0.031 Uiso 1 1 calc R U . . .
C1C C 0.1304(5) 0.0713(2) 0.3681(2) 0.0209(9) Uani 1 1 d . . . . .
C2C C 0.0292(6) 0.0222(2) 0.3679(3) 0.0288(11) Uani 1 1 d . . . . .
H2C H -0.043584 0.022861 0.400746 0.035 Uiso 1 1 calc R U . . .
C3C C 0.0344(7) -0.0281(3) 0.3195(3) 0.0362(13) Uani 1 1 d . . . . .
H3C H -0.035435 -0.061502 0.319284 0.043 Uiso 1 1 calc R U . . .
C4C C 0.1410(7) -0.0297(3) 0.2716(3) 0.0366(13) Uani 1 1 d . . . . .
H4C H 0.145305 -0.064444 0.239277 0.044 Uiso 1 1 calc R U . . .
C5C C 0.2408(7) 0.0195(3) 0.2712(3) 0.0341(13) Uani 1 1 d . . . . .
H5C H 0.313529 0.018572 0.238295 0.041 Uiso 1 1 calc R U . . .
C6C C 0.2356(6) 0.0703(2) 0.3188(2) 0.0252(10) Uani 1 1 d . . . . .
H6C H 0.303566 0.104340 0.317729 0.030 Uiso 1 1 calc R U . . .
C1D C -0.0525(5) 0.1406(2) 0.4570(3) 0.0205(9) Uani 1 1 d . . . . .
C2D C -0.0890(5) 0.1244(3) 0.5250(3) 0.0289(11) Uani 1 1 d . . . . .
H2D H -0.014914 0.110726 0.560757 0.035 Uiso 1 1 calc R U . . .
C3D C -0.2335(6) 0.1280(3) 0.5414(3) 0.0323(12) Uani 1 1 d . . . . .
H3D H -0.257958 0.116650 0.588135 0.039 Uiso 1 1 calc R U . . .
C4D C -0.3417(6) 0.1482(3) 0.4891(3) 0.0332(12) Uani 1 1 d . . . . .
H4D H -0.440511 0.150667 0.499923 0.040 Uiso 1 1 calc R U . . .
C5D C -0.3053(6) 0.1645(3) 0.4221(4) 0.0389(13) Uani 1 1 d . . . . .
H5D H -0.379603 0.178454 0.386686 0.047 Uiso 1 1 calc R U . . .
C6D C -0.1625(6) 0.1610(3) 0.4050(3) 0.0330(12) Uani 1 1 d . . . . .
H6D H -0.139178 0.172325 0.358156 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2147(7) 0.4518(3) 0.7380(3) 0.0420(15) Uani 1 1 d . . . . .
H16A H 0.314619 0.434618 0.736312 0.050 Uiso 1 1 calc R U . . .
H16B H 0.213511 0.476734 0.783051 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1732(3) 0.50260(9) 0.66376(11) 0.0656(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0913(2) 0.38845(10) 0.73971(11) 0.0583(5) Uani 1 1 d . . . . .


_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 P2 2.3355(12) . ?
Au1 P1 2.3678(11) . ?
Au1 I1 2.7004(3) . ?
P1 C1A 1.816(5) . ?
P1 C1B 1.818(5) . ?
P1 C1 1.825(4) . ?
P2 C1C 1.821(5) . ?
P2 C14 1.827(4) . ?
P2 C1D 1.828(5) . ?
C1 C6 1.396(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(6) . ?
C5 C7 1.526(6) . ?
C6 O1 1.386(5) . ?
C7 C8 1.526(6) . ?
C7 C10 1.531(6) . ?
C7 C9 1.543(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.389(6) . ?
C10 C15 1.397(6) . ?
C11 C12 1.391(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(6) . ?
C15 O1 1.379(5) . ?
C1A C2A 1.378(6) . ?
C1A C6A 1.387(7) . ?
C2A C3A 1.396(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.368(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.377(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.399(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.390(7) . ?
C1B C2B 1.395(7) . ?
C2B C3B 1.382(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.387(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.371(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.391(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.389(7) . ?
C1C C6C 1.396(7) . ?
C2C C3C 1.393(7) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.387(9) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.383(9) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.392(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C2D 1.385(7) . ?
C1D C6D 1.398(7) . ?
C2D C3D 1.392(7) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.390(8) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.367(9) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.381(8) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C16 Cl2 1.751(7) . ?
C16 Cl1 1.761(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
P2 Au1 P1 116.11(4) . . ?
P2 Au1 I1 125.91(3) . . ?
P1 Au1 I1 117.95(3) . . ?
C1A P1 C1B 106.6(2) . . ?
C1A P1 C1 102.6(2) . . ?
C1B P1 C1 105.9(2) . . ?
C1A P1 Au1 118.82(16) . . ?
C1B P1 Au1 109.94(15) . . ?
C1 P1 Au1 111.93(15) . . ?
C1C P2 C14 102.8(2) . . ?
C1C P2 C1D 103.6(2) . . ?
C14 P2 C1D 105.0(2) . . ?
C1C P2 Au1 119.92(16) . . ?
C14 P2 Au1 109.95(15) . . ?
C1D P2 Au1 114.04(15) . . ?
C6 C1 C2 117.1(4) . . ?
C6 C1 P1 119.4(3) . . ?
C2 C1 P1 123.2(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C7 124.7(4) . . ?
C6 C5 C7 118.3(4) . . ?
O1 C6 C5 119.7(4) . . ?
O1 C6 C1 116.4(4) . . ?
C5 C6 C1 123.9(4) . . ?
C5 C7 C8 112.4(4) . . ?
C5 C7 C10 107.3(4) . . ?
C8 C7 C10 111.5(4) . . ?
C5 C7 C9 106.7(4) . . ?
C8 C7 C9 109.9(4) . . ?
C10 C7 C9 108.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.3(4) . . ?
C11 C10 C7 124.9(4) . . ?
C15 C10 C7 117.8(4) . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 117.2(4) . . ?
C13 C14 P2 123.8(3) . . ?
C15 C14 P2 118.8(3) . . ?
O1 C15 C10 120.1(4) . . ?
O1 C15 C14 116.7(4) . . ?
C10 C15 C14 123.2(4) . . ?
C15 O1 C6 115.7(3) . . ?
C2A C1A C6A 118.7(4) . . ?
C2A C1A P1 117.6(4) . . ?
C6A C1A P1 123.6(4) . . ?
C1A C2A C3A 120.7(5) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C4A C3A C2A 119.8(5) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 120.8(5) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C6A 119.1(5) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C1A C6A C5A 120.8(5) . . ?
C1A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C6B C1B C2B 119.1(4) . . ?
C6B C1B P1 123.0(4) . . ?
C2B C1B P1 117.7(4) . . ?
C3B C2B C1B 120.7(5) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 119.4(5) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C5B C4B C3B 120.6(5) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C4B C5B C6B 120.1(5) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B C5B 120.0(5) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C2C C1C C6C 119.5(5) . . ?
C2C C1C P2 122.3(4) . . ?
C6C C1C P2 118.1(4) . . ?
C1C C2C C3C 120.1(5) . . ?
C1C C2C H2C 119.9 . . ?
C3C C2C H2C 119.9 . . ?
C4C C3C C2C 120.3(5) . . ?
C4C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C5C C4C C3C 119.7(5) . . ?
C5C C4C H4C 120.2 . . ?
C3C C4C H4C 120.2 . . ?
C4C C5C C6C 120.5(5) . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C H5C 119.8 . . ?
C5C C6C C1C 119.9(5) . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C2D C1D C6D 119.1(5) . . ?
C2D C1D P2 122.2(4) . . ?
C6D C1D P2 118.7(4) . . ?
C1D C2D C3D 120.5(5) . . ?
C1D C2D H2D 119.7 . . ?
C3D C2D H2D 119.7 . . ?
C4D C3D C2D 119.6(5) . . ?
C4D C3D H3D 120.2 . . ?
C2D C3D H3D 120.2 . . ?
C5D C4D C3D 119.7(5) . . ?
C5D C4D H4D 120.1 . . ?
C3D C4D H4D 120.1 . . ?
C4D C5D C6D 121.2(5) . . ?
C4D C5D H5D 119.4 . . ?
C6D C5D H5D 119.4 . . ?
C5D C6D C1D 119.7(5) . . ?
C5D C6D H6D 120.1 . . ?
C1D C6D H6D 120.1 . . ?
Cl2 C16 Cl1 112.5(3) . . ?
Cl2 C16 H16A 109.1 . . ?
Cl1 C16 H16A 109.1 . . ?
Cl2 C16 H16B 109.1 . . ?
Cl1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?

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
C1A P1 C1 C6 -169.3(4) . . . . ?
C1B P1 C1 C6 79.1(4) . . . . ?
Au1 P1 C1 C6 -40.7(4) . . . . ?
C1A P1 C1 C2 3.8(4) . . . . ?
C1B P1 C1 C2 -107.8(4) . . . . ?
Au1 P1 C1 C2 132.4(4) . . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
P1 C1 C2 C3 -171.5(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 1.8(7) . . . . ?
C3 C4 C5 C7 -174.7(4) . . . . ?
C4 C5 C6 O1 -179.4(4) . . . . ?
C7 C5 C6 O1 -2.6(6) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C7 C5 C6 C1 176.5(4) . . . . ?
C2 C1 C6 O1 177.7(4) . . . . ?
P1 C1 C6 O1 -8.8(5) . . . . ?
C2 C1 C6 C5 -1.4(7) . . . . ?
P1 C1 C6 C5 172.1(4) . . . . ?
C4 C5 C7 C8 -24.3(6) . . . . ?
C6 C5 C7 C8 159.1(4) . . . . ?
C4 C5 C7 C10 -147.3(4) . . . . ?
C6 C5 C7 C10 36.2(5) . . . . ?
C4 C5 C7 C9 96.2(5) . . . . ?
C6 C5 C7 C9 -80.3(5) . . . . ?
C5 C7 C10 C11 146.3(4) . . . . ?
C8 C7 C10 C11 22.8(6) . . . . ?
C9 C7 C10 C11 -98.5(5) . . . . ?
C5 C7 C10 C15 -36.5(5) . . . . ?
C8 C7 C10 C15 -160.0(4) . . . . ?
C9 C7 C10 C15 78.7(5) . . . . ?
C15 C10 C11 C12 -1.7(7) . . . . ?
C7 C10 C11 C12 175.5(4) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C12 C13 C14 P2 174.0(4) . . . . ?
C1C P2 C14 C13 -0.1(4) . . . . ?
C1D P2 C14 C13 108.0(4) . . . . ?
Au1 P2 C14 C13 -128.9(4) . . . . ?
C1C P2 C14 C15 175.3(4) . . . . ?
C1D P2 C14 C15 -76.6(4) . . . . ?
Au1 P2 C14 C15 46.5(4) . . . . ?
C11 C10 C15 O1 -179.3(4) . . . . ?
C7 C10 C15 O1 3.3(6) . . . . ?
C11 C10 C15 C14 0.9(7) . . . . ?
C7 C10 C15 C14 -176.5(4) . . . . ?
C13 C14 C15 O1 -179.1(4) . . . . ?
P2 C14 C15 O1 5.2(5) . . . . ?
C13 C14 C15 C10 0.6(7) . . . . ?
P2 C14 C15 C10 -175.1(3) . . . . ?
C10 C15 O1 C6 34.5(5) . . . . ?
C14 C15 O1 C6 -145.7(4) . . . . ?
C5 C6 O1 C15 -34.9(6) . . . . ?
C1 C6 O1 C15 145.9(4) . . . . ?
C1B P1 C1A C2A -165.3(4) . . . . ?
C1 P1 C1A C2A 83.6(4) . . . . ?
Au1 P1 C1A C2A -40.5(4) . . . . ?
C1B P1 C1A C6A 17.8(5) . . . . ?
C1 P1 C1A C6A -93.3(5) . . . . ?
Au1 P1 C1A C6A 142.6(4) . . . . ?
C6A C1A C2A C3A 2.9(7) . . . . ?
P1 C1A C2A C3A -174.2(4) . . . . ?
C1A C2A C3A C4A -3.3(8) . . . . ?
C2A C3A C4A C5A 1.1(8) . . . . ?
C3A C4A C5A C6A 1.4(10) . . . . ?
C2A C1A C6A C5A -0.3(9) . . . . ?
P1 C1A C6A C5A 176.6(5) . . . . ?
C4A C5A C6A C1A -1.9(10) . . . . ?
C1A P1 C1B C6B -117.0(4) . . . . ?
C1 P1 C1B C6B -8.2(5) . . . . ?
Au1 P1 C1B C6B 112.9(4) . . . . ?
C1A P1 C1B C2B 68.1(4) . . . . ?
C1 P1 C1B C2B 177.0(4) . . . . ?
Au1 P1 C1B C2B -61.9(4) . . . . ?
C6B C1B C2B C3B -0.6(8) . . . . ?
P1 C1B C2B C3B 174.5(5) . . . . ?
C1B C2B C3B C4B -1.0(9) . . . . ?
C2B C3B C4B C5B 2.3(9) . . . . ?
C3B C4B C5B C6B -1.9(8) . . . . ?
C2B C1B C6B C5B 1.0(8) . . . . ?
P1 C1B C6B C5B -173.8(4) . . . . ?
C4B C5B C6B C1B 0.3(8) . . . . ?
C14 P2 C1C C2C 83.1(4) . . . . ?
C1D P2 C1C C2C -26.1(5) . . . . ?
Au1 P2 C1C C2C -154.6(4) . . . . ?
C14 P2 C1C C6C -94.9(4) . . . . ?
C1D P2 C1C C6C 155.9(4) . . . . ?
Au1 P2 C1C C6C 27.4(4) . . . . ?
C6C C1C C2C C3C 1.0(7) . . . . ?
P2 C1C C2C C3C -177.0(4) . . . . ?
C1C C2C C3C C4C 0.4(8) . . . . ?
C2C C3C C4C C5C -1.1(8) . . . . ?
C3C C4C C5C C6C 0.4(8) . . . . ?
C4C C5C C6C C1C 1.0(7) . . . . ?
C2C C1C C6C C5C -1.7(7) . . . . ?
P2 C1C C6C C5C 176.3(4) . . . . ?
C1C P2 C1D C2D 111.6(4) . . . . ?
C14 P2 C1D C2D 4.1(5) . . . . ?
Au1 P2 C1D C2D -116.3(4) . . . . ?
C1C P2 C1D C6D -68.6(4) . . . . ?
C14 P2 C1D C6D -176.1(4) . . . . ?
Au1 P2 C1D C6D 63.5(4) . . . . ?
C6D C1D C2D C3D 0.3(8) . . . . ?
P2 C1D C2D C3D -179.8(4) . . . . ?
C1D C2D C3D C4D -0.2(9) . . . . ?
C2D C3D C4D C5D -0.1(9) . . . . ?
C3D C4D C5D C6D 0.3(9) . . . . ?
C4D C5D C6D C1D -0.2(9) . . . . ?
C2D C1D C6D C5D -0.1(8) . . . . ?
P2 C1D C6D C5D -180.0(5) . . . . ?

_refine_diff_density_max         1.817
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.148



