# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1448365'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C39 H30 Cl2 P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C40 H32 Cl4 P2 Pd'
_chemical_formula_weight         822.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.8924(2)
_cell_length_b                   19.0871(5)
_cell_length_c                   19.8273(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.6180(10)
_cell_angle_gamma                90
_cell_volume                     3679.63(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9743
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      66.63

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    7.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            38783
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.241
_diffrn_reflns_theta_max         66.657
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6496
_reflns_number_gt                6285
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+3.0181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6496
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.053

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
Pd1 Pd 0.67862(2) 0.37475(2) 0.26254(2) 0.02736(6) Uani 1 1 d . . . . .
Cl1 Cl 0.68472(6) 0.35845(3) 0.14518(3) 0.03668(12) Uani 1 1 d . . . . .
Cl2 Cl 0.91426(6) 0.35352(4) 0.29701(3) 0.04971(16) Uani 1 1 d . . . . .
Cl3 Cl 0.86342(11) 0.58170(7) 0.20060(8) 0.1157(4) Uani 1 1 d . . . . .
Cl4 Cl 0.98959(8) 0.50588(6) 0.10042(4) 0.0786(3) Uani 1 1 d . . . . .
P1 P 0.45822(5) 0.41011(3) 0.22793(3) 0.02750(11) Uani 1 1 d . . . . .
P2 P 0.67165(5) 0.37334(3) 0.37606(3) 0.02775(12) Uani 1 1 d . . . . .
C1 C 0.4030(2) 0.45904(11) 0.29913(10) 0.0287(4) Uani 1 1 d . . . . .
C2 C 0.4244(2) 0.41754(11) 0.35218(10) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.4900(2) 0.36524(11) 0.38700(10) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.3643(2) 0.53403(11) 0.29935(11) 0.0311(4) Uani 1 1 d . . . . .
C5 C 0.2570(2) 0.56092(12) 0.25120(13) 0.0408(5) Uani 1 1 d . . . . .
H5 H 0.2126 0.5321 0.2147 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2143(3) 0.62954(13) 0.25616(16) 0.0500(7) Uani 1 1 d . . . . .
H6 H 0.1398 0.6472 0.2234 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2788(3) 0.67215(13) 0.30801(16) 0.0544(7) Uani 1 1 d . . . . .
H7 H 0.2487 0.7191 0.3114 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3872(3) 0.64645(15) 0.35510(15) 0.0556(7) Uani 1 1 d . . . . .
H8 H 0.4330 0.6761 0.3906 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4303(3) 0.57771(13) 0.35125(12) 0.0426(5) Uani 1 1 d . . . . .
H9 H 0.5050 0.5604 0.3841 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4201(2) 0.30690(11) 0.41615(10) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.4803(2) 0.26881(12) 0.47381(11) 0.0350(5) Uani 1 1 d . . . . .
H11 H 0.5741 0.2765 0.4937 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4041(3) 0.21973(13) 0.50235(12) 0.0426(5) Uani 1 1 d . . . . .
H12 H 0.4457 0.1944 0.5420 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2685(3) 0.20745(14) 0.47361(14) 0.0480(6) Uani 1 1 d . . . . .
H13 H 0.2169 0.1736 0.4933 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2077(3) 0.24462(14) 0.41586(14) 0.0489(6) Uani 1 1 d . . . . .
H14 H 0.1141 0.2364 0.3959 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2829(2) 0.29355(13) 0.38743(12) 0.0398(5) Uani 1 1 d . . . . .
H15 H 0.2407 0.3186 0.3477 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4334(2) 0.46854(12) 0.15504(11) 0.0329(5) Uani 1 1 d . . . . .
C17 C 0.5102(3) 0.52992(13) 0.16048(13) 0.0421(5) Uani 1 1 d . . . . .
H17 H 0.5706 0.5407 0.2022 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4991(3) 0.57542(16) 0.10529(15) 0.0550(7) Uani 1 1 d . . . . .
H18 H 0.5517 0.6173 0.1091 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4111(3) 0.55956(17) 0.04486(15) 0.0609(8) Uani 1 1 d . . . . .
H19 H 0.4031 0.5907 0.0070 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3352(3) 0.49917(18) 0.03914(13) 0.0570(7) Uani 1 1 d . . . . .
H20 H 0.2751 0.4887 -0.0028 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3451(3) 0.45291(14) 0.09408(12) 0.0433(6) Uani 1 1 d . . . . .
H21 H 0.2921 0.4111 0.0899 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3395(2) 0.33762(12) 0.20907(10) 0.0323(5) Uani 1 1 d . . . . .
C23 C 0.3898(3) 0.27034(13) 0.20602(15) 0.0473(6) Uani 1 1 d . . . . .
H23 H 0.4860 0.2625 0.2116 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2991(3) 0.21435(15) 0.19471(18) 0.0620(8) Uani 1 1 d . . . . .
H24 H 0.3335 0.1681 0.1926 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1599(3) 0.22542(15) 0.18660(15) 0.0541(7) Uani 1 1 d . . . . .
H25 H 0.0986 0.1867 0.1793 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1087(3) 0.29205(15) 0.18901(13) 0.0476(6) Uani 1 1 d . . . . .
H26 H 0.0122 0.2996 0.1826 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1985(2) 0.34813(14) 0.20085(12) 0.0421(5) Uani 1 1 d . . . . .
H27 H 0.1634 0.3942 0.2034 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7653(2) 0.30109(12) 0.42138(11) 0.0325(5) Uani 1 1 d . . . . .
C29 C 0.8449(3) 0.30859(15) 0.48583(13) 0.0503(6) Uani 1 1 d . . . . .
H29 H 0.8568 0.3534 0.5069 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9073(3) 0.25027(19) 0.51964(17) 0.0718(10) Uani 1 1 d . . . . .
H30 H 0.9611 0.2553 0.5643 0.086 Uiso 1 1 calc R U . . .
C31 C 0.8924(3) 0.18537(17) 0.48947(18) 0.0663(9) Uani 1 1 d . . . . .
H31 H 0.9354 0.1457 0.5132 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8156(3) 0.17801(15) 0.42515(17) 0.0550(7) Uani 1 1 d . . . . .
H32 H 0.8063 0.1332 0.4039 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7514(3) 0.23565(13) 0.39088(13) 0.0425(5) Uani 1 1 d . . . . .
H33 H 0.6976 0.2302 0.3463 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7349(2) 0.45289(12) 0.42067(11) 0.0335(5) Uani 1 1 d . . . . .
C35 C 0.6976(3) 0.47035(15) 0.48295(14) 0.0500(6) Uani 1 1 d . . . . .
H35 H 0.6358 0.4413 0.5016 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7508(3) 0.53012(17) 0.51759(16) 0.0635(8) Uani 1 1 d . . . . .
H36 H 0.7264 0.5415 0.5604 0.076 Uiso 1 1 calc R U . . .
C37 C 0.8386(3) 0.57314(16) 0.49037(17) 0.0637(8) Uani 1 1 d . . . . .
H37 H 0.8739 0.6144 0.5140 0.076 Uiso 1 1 calc R U . . .
C38 C 0.8746(3) 0.55620(15) 0.42915(16) 0.0591(7) Uani 1 1 d . . . . .
H38 H 0.9352 0.5860 0.4104 0.071 Uiso 1 1 calc R U . . .
C39 C 0.8239(3) 0.49610(13) 0.39400(13) 0.0437(6) Uani 1 1 d . . . . .
H39 H 0.8503 0.4847 0.3516 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8845(4) 0.50217(19) 0.1621(2) 0.0762(10) Uani 1 1 d . . . . .
H40A H 0.7930 0.4843 0.1402 0.091 Uiso 1 1 calc R U . . .
H40B H 0.9245 0.4682 0.1981 0.091 Uiso 1 1 calc R U . . .


_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
Pd1 P2 2.2647(5) . ?
Pd1 P1 2.2647(5) . ?
Pd1 Cl2 2.3405(6) . ?
Pd1 Cl1 2.3593(5) . ?
Cl3 C40 1.729(4) . ?
Cl4 C40 1.746(4) . ?
P1 C16 1.806(2) . ?
P1 C22 1.809(2) . ?
P1 C1 1.857(2) . ?
P2 C28 1.806(2) . ?
P2 C34 1.810(2) . ?
P2 C3 1.856(2) . ?
C1 C2 1.303(3) . ?
C1 C4 1.482(3) . ?
C2 C3 1.315(3) . ?
C3 C10 1.483(3) . ?
C4 C5 1.389(3) . ?
C4 C9 1.390(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.373(4) . ?
C7 C8 1.377(4) . ?
C8 C9 1.386(4) . ?
C10 C11 1.393(3) . ?
C10 C15 1.395(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.377(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.378(3) . ?
C16 C21 1.387(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.378(4) . ?
C19 C20 1.369(5) . ?
C20 C21 1.392(4) . ?
C22 C23 1.383(3) . ?
C22 C27 1.389(3) . ?
C23 C24 1.387(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.383(4) . ?
C28 C29 1.379(3) . ?
C28 C33 1.384(3) . ?
C29 C30 1.384(4) . ?
C30 C31 1.372(5) . ?
C31 C32 1.366(5) . ?
C32 C33 1.384(4) . ?
C34 C39 1.380(3) . ?
C34 C35 1.393(3) . ?
C35 C36 1.384(4) . ?
C36 C37 1.376(5) . ?
C37 C38 1.366(4) . ?
C38 C39 1.387(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
P2 Pd1 P1 95.786(19) . . ?
P2 Pd1 Cl2 85.34(2) . . ?
P1 Pd1 Cl2 172.54(2) . . ?
P2 Pd1 Cl1 171.74(2) . . ?
P1 Pd1 Cl1 86.477(19) . . ?
Cl2 Pd1 Cl1 93.44(2) . . ?
C16 P1 C22 108.63(10) . . ?
C16 P1 C1 106.38(10) . . ?
C22 P1 C1 105.73(10) . . ?
C16 P1 Pd1 114.08(7) . . ?
C22 P1 Pd1 112.77(7) . . ?
C1 P1 Pd1 108.73(7) . . ?
C28 P2 C34 107.33(11) . . ?
C28 P2 C3 107.31(10) . . ?
C34 P2 C3 105.55(10) . . ?
C28 P2 Pd1 113.38(7) . . ?
C34 P2 Pd1 113.87(7) . . ?
C3 P2 Pd1 108.94(7) . . ?
C2 C1 C4 126.05(19) . . ?
C2 C1 P1 106.34(15) . . ?
C4 C1 P1 126.91(15) . . ?
C1 C2 C3 151.2(2) . . ?
C2 C3 C10 123.6(2) . . ?
C2 C3 P2 105.68(15) . . ?
C10 C3 P2 129.74(15) . . ?
C5 C4 C9 118.9(2) . . ?
C5 C4 C1 121.3(2) . . ?
C9 C4 C1 119.7(2) . . ?
C6 C5 C4 120.3(2) . . ?
C7 C6 C5 120.5(3) . . ?
C6 C7 C8 119.6(2) . . ?
C7 C8 C9 120.6(3) . . ?
C8 C9 C4 120.1(2) . . ?
C11 C10 C15 118.5(2) . . ?
C11 C10 C3 123.48(19) . . ?
C15 C10 C3 117.81(19) . . ?
C12 C11 C10 120.3(2) . . ?
C13 C12 C11 120.5(2) . . ?
C12 C13 C14 119.7(2) . . ?
C15 C14 C13 120.0(2) . . ?
C14 C15 C10 121.0(2) . . ?
C21 C16 C17 119.8(2) . . ?
C21 C16 P1 122.39(19) . . ?
C17 C16 P1 117.81(17) . . ?
C18 C17 C16 120.3(2) . . ?
C19 C18 C17 119.6(3) . . ?
C20 C19 C18 120.4(2) . . ?
C19 C20 C21 120.7(3) . . ?
C16 C21 C20 119.2(3) . . ?
C23 C22 C27 119.4(2) . . ?
C23 C22 P1 119.62(18) . . ?
C27 C22 P1 120.91(18) . . ?
C22 C23 C24 119.7(2) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 120.5(2) . . ?
C25 C26 C27 119.5(2) . . ?
C26 C27 C22 120.5(2) . . ?
C29 C28 C33 119.5(2) . . ?
C29 C28 P2 122.33(19) . . ?
C33 C28 P2 118.12(17) . . ?
C28 C29 C30 119.5(3) . . ?
C31 C30 C29 120.8(3) . . ?
C32 C31 C30 119.8(3) . . ?
C31 C32 C33 120.2(3) . . ?
C28 C33 C32 120.2(2) . . ?
C39 C34 C35 119.2(2) . . ?
C39 C34 P2 120.10(17) . . ?
C35 C34 P2 120.64(18) . . ?
C36 C35 C34 119.9(3) . . ?
C37 C36 C35 120.4(3) . . ?
C38 C37 C36 119.6(3) . . ?
C37 C38 C39 120.9(3) . . ?
C34 C39 C38 119.9(2) . . ?
Cl3 C40 Cl4 114.18(19) . . ?
####################################################################### 
# 
# 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_Compound-6
_database_code_depnum_ccdc_archive 'CCDC 1448367'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C39 H30 Cl2 P2 Pt, 2(C H Cl3)'
_chemical_formula_sum            'C41 H32 Cl8 P2 Pt'
_chemical_formula_weight         1065.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_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'

_cell_length_a                   9.9582(3)
_cell_length_b                   21.3845(7)
_cell_length_c                   10.1108(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.135(2)
_cell_angle_gamma                90
_cell_volume                     2096.77(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      66.61

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    11.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            14108
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.134
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             6633
_reflns_number_gt                6583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.798
_reflns_Friedel_fraction_full    0.799

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+1.0577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 2789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6633
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054

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
Pt1 Pt 0.46628(2) 0.43101(2) 0.72241(2) 0.02387(6) Uani 1 1 d . . . . .
Cl1 Cl 0.22504(9) 0.43141(13) 0.69171(9) 0.0391(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43526(11) 0.44477(5) 0.48747(10) 0.0363(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15943(19) 0.30434(9) 0.29305(15) 0.0626(4) Uani 1 1 d . . . . .
Cl4 Cl 0.12013(18) 0.26306(10) 0.55217(19) 0.0674(5) Uani 1 1 d . . . . .
Cl5 Cl 0.39087(17) 0.26439(11) 0.50416(18) 0.0698(5) Uani 1 1 d . . . . .
Cl6 Cl 0.08260(19) 0.58958(15) 0.4542(2) 0.0870(7) Uani 1 1 d . . . . .
Cl7 Cl 0.3056(2) 0.62019(9) 0.68033(19) 0.0696(4) Uani 1 1 d . . . . .
Cl8 Cl 0.3462(3) 0.62800(15) 0.4113(3) 0.1006(8) Uani 1 1 d . . . . .
P1 P 0.47861(11) 0.41921(5) 0.94555(10) 0.0245(3) Uani 1 1 d . . . . .
P2 P 0.69611(9) 0.42949(10) 0.73817(9) 0.02482(17) Uani 1 1 d . . . . .
C1 C 0.6484(5) 0.44770(19) 1.0433(4) 0.0285(10) Uani 1 1 d . . . . .
C2 C 0.7419(4) 0.41805(18) 0.9962(4) 0.0262(9) Uani 1 1 d . . . . .
C3 C 0.7849(5) 0.3906(2) 0.8981(4) 0.0277(9) Uani 1 1 d . . . . .
C4 C 0.6724(5) 0.5019(2) 1.1369(4) 0.0268(8) Uani 1 1 d . . . . .
C5 C 0.7616(5) 0.5495(2) 1.1167(5) 0.0366(10) Uani 1 1 d . . . . .
H5 H 0.8023 0.5483 1.0405 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7905(6) 0.5986(3) 1.2089(5) 0.0435(12) Uani 1 1 d . . . . .
H6 H 0.8511 0.6311 1.1953 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7317(6) 0.6007(2) 1.3199(5) 0.0445(12) Uani 1 1 d . . . . .
H7 H 0.7519 0.6344 1.3824 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6442(6) 0.5541(3) 1.3400(5) 0.0390(11) Uani 1 1 d . . . . .
H8 H 0.6046 0.5555 1.4170 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6128(5) 0.5047(2) 1.2485(5) 0.0345(10) Uani 1 1 d . . . . .
H9 H 0.5507 0.4729 1.2623 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8658(5) 0.3318(2) 0.9135(4) 0.0295(9) Uani 1 1 d . . . . .
C11 C 0.9834(6) 0.3255(3) 0.8612(5) 0.0407(11) Uani 1 1 d . . . . .
H11 H 1.0089 0.3576 0.8067 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0622(7) 0.2716(3) 0.8902(6) 0.0558(16) Uani 1 1 d . . . . .
H12 H 1.1428 0.2671 0.8556 0.067 Uiso 1 1 calc R U . . .
C13 C 1.0262(7) 0.2246(3) 0.9677(6) 0.0528(15) Uani 1 1 d . . . . .
H13 H 1.0817 0.1881 0.9865 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9095(7) 0.2302(3) 1.0184(6) 0.0462(13) Uani 1 1 d . . . . .
H14 H 0.8842 0.1976 1.0717 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8289(5) 0.2837(2) 0.9914(5) 0.0370(10) Uani 1 1 d . . . . .
H15 H 0.7483 0.2876 1.0262 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3510(5) 0.4622(2) 1.0105(4) 0.0325(9) Uani 1 1 d . . . . .
C17 C 0.3527(6) 0.5271(3) 0.9988(6) 0.0444(13) Uani 1 1 d . . . . .
H17 H 0.4158 0.5469 0.9546 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2609(8) 0.5625(3) 1.0524(7) 0.0616(19) Uani 1 1 d . . . . .
H18 H 0.2631 0.6068 1.0475 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1659(8) 0.5334(4) 1.1132(7) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.1025 0.5579 1.1487 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1632(7) 0.4697(4) 1.1222(7) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.0977 0.4498 1.1635 0.081 Uiso 1 1 calc R U . . .
C21 C 0.2558(5) 0.4341(5) 1.0712(5) 0.0463(11) Uani 1 1 d . . . . .
H21 H 0.2538 0.3899 1.0781 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4692(4) 0.3376(2) 0.9900(5) 0.0286(9) Uani 1 1 d . . . . .
C23 C 0.4915(6) 0.3182(2) 1.1248(5) 0.0372(11) Uani 1 1 d . . . . .
H23 H 0.5089 0.3484 1.1957 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4886(7) 0.2552(3) 1.1559(6) 0.0467(13) Uani 1 1 d . . . . .
H24 H 0.5037 0.2420 1.2479 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4636(6) 0.2115(3) 1.0520(6) 0.0476(13) Uani 1 1 d . . . . .
H25 H 0.4604 0.1684 1.0732 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4432(6) 0.2300(2) 0.9182(6) 0.0423(12) Uani 1 1 d . . . . .
H26 H 0.4272 0.1997 0.8476 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4462(5) 0.2935(2) 0.8874(5) 0.0356(10) Uani 1 1 d . . . . .
H27 H 0.4323 0.3065 0.7954 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7685(5) 0.5070(2) 0.7441(4) 0.0285(9) Uani 1 1 d . . . . .
C29 C 0.6813(5) 0.5579(2) 0.7132(5) 0.0344(10) Uani 1 1 d . . . . .
H29 H 0.5842 0.5522 0.6946 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7365(7) 0.6174(3) 0.7095(6) 0.0468(13) Uani 1 1 d . . . . .
H30 H 0.6767 0.6524 0.6888 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8778(7) 0.6260(3) 0.7358(6) 0.0527(15) Uani 1 1 d . . . . .
H31 H 0.9151 0.6666 0.7307 0.063 Uiso 1 1 calc R U . . .
C32 C 0.9637(6) 0.5754(3) 0.7694(7) 0.0549(16) Uani 1 1 d . . . . .
H32 H 1.0608 0.5813 0.7895 0.066 Uiso 1 1 calc R U . . .
C33 C 0.9104(6) 0.5158(3) 0.7741(6) 0.0419(12) Uani 1 1 d . . . . .
H33 H 0.9707 0.4811 0.7977 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7498(5) 0.3888(2) 0.6015(5) 0.0329(10) Uani 1 1 d . . . . .
C35 C 0.7184(6) 0.3258(3) 0.5836(6) 0.0446(12) Uani 1 1 d . . . . .
H35 H 0.6748 0.3047 0.6452 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7506(7) 0.2934(3) 0.4753(7) 0.0593(17) Uani 1 1 d . . . . .
H36 H 0.7295 0.2501 0.4630 0.071 Uiso 1 1 calc R U . . .
C37 C 0.8133(7) 0.3245(4) 0.3864(7) 0.065(2) Uani 1 1 d . . . . .
H37 H 0.8338 0.3027 0.3115 0.077 Uiso 1 1 calc R U . . .
C38 C 0.8461(7) 0.3863(4) 0.4049(6) 0.0599(18) Uani 1 1 d . . . . .
H38 H 0.8909 0.4071 0.3439 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8143(6) 0.4190(3) 0.5133(5) 0.0455(16) Uani 1 1 d . . . . .
H39 H 0.8372 0.4621 0.5260 0.055 Uiso 1 1 calc R U . . .
C40 C 0.2299(7) 0.3021(3) 0.4689(6) 0.0462(13) Uani 1 1 d . . . . .
H40 H 0.2426 0.3459 0.5039 0.055 Uiso 1 1 calc R U . . .
C41 C 0.2602(8) 0.5879(4) 0.5170(8) 0.0661(19) Uani 1 1 d . . . . .
H41 H 0.2912 0.5433 0.5223 0.079 Uiso 1 1 calc R U . . .


_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
Pt1 P1 2.2456(10) . ?
Pt1 P2 2.2581(9) . ?
Pt1 Cl2 2.3433(10) . ?
Pt1 Cl1 2.3513(9) . ?
Cl3 C40 1.758(6) . ?
Cl4 C40 1.737(6) . ?
Cl5 C40 1.757(7) . ?
Cl6 C41 1.739(7) . ?
Cl7 C41 1.752(8) . ?
Cl8 C41 1.740(9) . ?
P1 C16 1.808(5) . ?
P1 C22 1.811(5) . ?
P1 C1 1.857(5) . ?
P2 C28 1.803(5) . ?
P2 C34 1.813(5) . ?
P2 C3 1.854(4) . ?
C1 C2 1.303(6) . ?
C1 C4 1.481(6) . ?
C2 C3 1.305(6) . ?
C3 C10 1.483(6) . ?
C4 C9 1.390(7) . ?
C4 C5 1.395(7) . ?
C5 C6 1.391(8) . ?
C6 C7 1.379(9) . ?
C7 C8 1.369(8) . ?
C8 C9 1.392(7) . ?
C10 C15 1.395(7) . ?
C10 C11 1.396(7) . ?
C11 C12 1.389(8) . ?
C12 C13 1.372(10) . ?
C13 C14 1.378(9) . ?
C14 C15 1.388(8) . ?
C16 C21 1.379(8) . ?
C16 C17 1.392(8) . ?
C17 C18 1.389(8) . ?
C18 C19 1.387(12) . ?
C19 C20 1.367(12) . ?
C20 C21 1.382(9) . ?
C22 C27 1.381(7) . ?
C22 C23 1.393(7) . ?
C23 C24 1.387(8) . ?
C24 C25 1.384(9) . ?
C25 C26 1.380(8) . ?
C26 C27 1.395(7) . ?
C28 C29 1.382(7) . ?
C28 C33 1.390(7) . ?
C29 C30 1.390(8) . ?
C30 C31 1.384(10) . ?
C31 C32 1.375(10) . ?
C32 C33 1.385(8) . ?
C34 C39 1.373(8) . ?
C34 C35 1.385(8) . ?
C35 C36 1.394(8) . ?
C36 C37 1.377(11) . ?
C37 C38 1.364(12) . ?
C38 C39 1.397(8) . ?

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 Pt1 P2 95.99(3) . . ?
P1 Pt1 Cl2 175.60(4) . . ?
P2 Pt1 Cl2 88.36(4) . . ?
P1 Pt1 Cl1 87.36(4) . . ?
P2 Pt1 Cl1 176.50(4) . . ?
Cl2 Pt1 Cl1 88.30(4) . . ?
C16 P1 C22 108.7(2) . . ?
C16 P1 C1 105.6(2) . . ?
C22 P1 C1 106.1(2) . . ?
C16 P1 Pt1 115.18(15) . . ?
C22 P1 Pt1 111.32(15) . . ?
C1 P1 Pt1 109.47(14) . . ?
C28 P2 C34 106.4(2) . . ?
C28 P2 C3 106.0(2) . . ?
C34 P2 C3 106.5(2) . . ?
C28 P2 Pt1 112.34(17) . . ?
C34 P2 Pt1 115.00(16) . . ?
C3 P2 Pt1 110.04(15) . . ?
C2 C1 C4 126.1(4) . . ?
C2 C1 P1 106.6(3) . . ?
C4 C1 P1 126.3(3) . . ?
C1 C2 C3 151.8(4) . . ?
C2 C3 C10 124.4(4) . . ?
C2 C3 P2 106.7(3) . . ?
C10 C3 P2 127.7(3) . . ?
C9 C4 C5 119.4(4) . . ?
C9 C4 C1 121.0(4) . . ?
C5 C4 C1 119.5(4) . . ?
C6 C5 C4 119.7(5) . . ?
C7 C6 C5 120.5(5) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 120.6(5) . . ?
C4 C9 C8 119.9(5) . . ?
C15 C10 C11 119.6(5) . . ?
C15 C10 C3 118.6(4) . . ?
C11 C10 C3 121.6(4) . . ?
C12 C11 C10 118.9(5) . . ?
C13 C12 C11 121.3(6) . . ?
C12 C13 C14 120.1(5) . . ?
C13 C14 C15 119.8(5) . . ?
C14 C15 C10 120.2(5) . . ?
C21 C16 C17 119.6(6) . . ?
C21 C16 P1 123.5(5) . . ?
C17 C16 P1 116.9(4) . . ?
C18 C17 C16 119.2(6) . . ?
C19 C18 C17 120.3(7) . . ?
C20 C19 C18 120.1(6) . . ?
C19 C20 C21 119.9(7) . . ?
C16 C21 C20 120.8(9) . . ?
C27 C22 C23 119.7(4) . . ?
C27 C22 P1 118.7(4) . . ?
C23 C22 P1 121.5(4) . . ?
C24 C23 C22 120.2(5) . . ?
C25 C24 C23 119.5(5) . . ?
C26 C25 C24 120.8(5) . . ?
C25 C26 C27 119.5(5) . . ?
C22 C27 C26 120.3(5) . . ?
C29 C28 C33 119.9(5) . . ?
C29 C28 P2 119.4(4) . . ?
C33 C28 P2 120.7(4) . . ?
C28 C29 C30 119.6(5) . . ?
C31 C30 C29 120.5(6) . . ?
C32 C31 C30 119.4(5) . . ?
C31 C32 C33 120.8(6) . . ?
C32 C33 C28 119.7(5) . . ?
C39 C34 C35 119.9(5) . . ?
C39 C34 P2 122.1(4) . . ?
C35 C34 P2 118.0(4) . . ?
C34 C35 C36 120.1(6) . . ?
C37 C36 C35 119.5(7) . . ?
C38 C37 C36 120.5(5) . . ?
C37 C38 C39 120.2(6) . . ?
C34 C39 C38 119.8(6) . . ?
Cl4 C40 Cl5 109.1(4) . . ?
Cl4 C40 Cl3 110.7(3) . . ?
Cl5 C40 Cl3 110.7(3) . . ?
Cl6 C41 Cl8 111.6(5) . . ?
Cl6 C41 Cl7 111.0(4) . . ?
Cl8 C41 Cl7 109.1(5) . . ?
####################################################################### 
# 
# 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_Compound-8
_database_code_depnum_ccdc_archive 'CCDC 1448368'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C78 H60 Au2 Cl2 P4, C H2 Cl2, C3 H6 O'
_chemical_formula_sum            'C82 H68 Au2 Cl4 O P4'
_chemical_formula_weight         1728.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.7889(5)
_cell_length_b                   16.3920(6)
_cell_length_c                   19.0982(7)
_cell_angle_alpha                93.515(3)
_cell_angle_beta                 96.512(3)
_cell_angle_gamma                112.335(3)
_cell_volume                     3655.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      66.56

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1708
_exptl_absorpt_coefficient_mu    9.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            71019
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.773
_diffrn_reflns_theta_max         66.902
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12773
_reflns_number_gt                10247
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+49.8562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12773
_refine_ls_number_parameters     874
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.171

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 0.44725(3) 0.26778(2) 0.24255(2) 0.03746(12) Uani 1 1 d . . . . .
Au2 Au 0.22587(3) 0.69855(2) 0.24452(2) 0.03857(13) Uani 1 1 d . . . . .
Cl1 Cl 0.4068(3) 0.2893(2) 0.36925(15) 0.0686(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1063(3) 0.73127(17) 0.13329(15) 0.0617(8) Uani 1 1 d . . . . .
Cl3 Cl 0.9138(5) 0.8639(4) 0.1429(3) 0.1191(16) Uani 1 1 d . . . . .
Cl4 Cl 0.8543(9) 0.7562(6) 0.2538(5) 0.195(3) Uani 1 1 d . . . . .
P1 P 0.3715(2) 0.36563(15) 0.19530(12) 0.0340(5) Uani 1 1 d . . . . .
P2 P 0.13169(19) 0.54556(14) 0.22942(12) 0.0328(5) Uani 1 1 d . . . . .
P3 P 0.37073(19) 0.83488(14) 0.28257(12) 0.0320(5) Uani 1 1 d . . . . .
P4 P 0.51583(19) 1.15902(14) 0.22057(12) 0.0308(5) Uani 1 1 d . . . . .
O1A O 0.158(2) 0.2516(18) 0.5026(17) 0.134(9) Uani 0.5 1 d D U P A 1
O1B O 0.072(3) 0.369(2) 0.5727(18) 0.201(15) Uani 0.5 1 d D U P B 2
C1 C 0.2294(8) 0.3493(6) 0.2183(5) 0.0306(18) Uani 1 1 d . . . . .
C2 C 0.2150(8) 0.4167(6) 0.2484(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.1993(8) 0.4830(6) 0.2817(5) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.1360(8) 0.2580(6) 0.2058(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.0220(10) 0.2491(8) 0.1984(8) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.0064 0.3012 0.2032 0.079 Uiso 1 1 calc R U . . .
C6 C -0.0671(11) 0.1691(9) 0.1848(9) 0.077(4) Uani 1 1 d . . . . .
H6 H -0.1434 0.1658 0.1790 0.093 Uiso 1 1 calc R U . . .
C7 C -0.0461(11) 0.0923(9) 0.1793(7) 0.066(3) Uani 1 1 d . . . . .
H7 H -0.1075 0.0358 0.1702 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0630(13) 0.0994(9) 0.1871(10) 0.091(5) Uani 1 1 d . . . . .
H8 H 0.0782 0.0470 0.1846 0.109 Uiso 1 1 calc R U . . .
C9 C 0.1548(10) 0.1823(8) 0.1990(9) 0.073(4) Uani 1 1 d . . . . .
H9 H 0.2309 0.1853 0.2024 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2322(8) 0.5069(6) 0.3598(5) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.1993(11) 0.5681(7) 0.3963(6) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.1534 0.5943 0.3717 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2351(13) 0.5900(9) 0.4694(7) 0.074(4) Uani 1 1 d . . . . .
H12 H 0.2127 0.6310 0.4944 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3023(13) 0.5531(11) 0.5056(7) 0.082(5) Uani 1 1 d . . . . .
H13 H 0.3272 0.5697 0.5551 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3328(11) 0.4928(10) 0.4704(7) 0.070(4) Uani 1 1 d . . . . .
H14 H 0.3785 0.4668 0.4955 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2979(9) 0.4689(8) 0.3981(6) 0.054(3) Uani 1 1 d . . . . .
H15 H 0.3190 0.4262 0.3744 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3565(9) 0.3574(6) 0.0991(5) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.2534(11) 0.3357(8) 0.0565(6) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.1869 0.3286 0.0774 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2460(13) 0.3240(8) -0.0172(6) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.1745 0.3095 -0.0461 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3387(14) 0.3329(10) -0.0477(7) 0.074(4) Uani 1 1 d . . . . .
H19 H 0.3334 0.3257 -0.0979 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4410(13) 0.3525(11) -0.0053(7) 0.078(4) Uani 1 1 d . . . . .
H20 H 0.5066 0.3580 -0.0267 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4511(11) 0.3645(10) 0.0673(7) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.5228 0.3776 0.0956 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4556(7) 0.4818(6) 0.2252(5) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.5089(9) 0.5043(7) 0.2953(6) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.5058 0.4588 0.3245 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5658(10) 0.5915(8) 0.3228(7) 0.059(3) Uani 1 1 d . . . . .
H24 H 0.6010 0.6062 0.3709 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5719(11) 0.6587(8) 0.2796(7) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.6118 0.7192 0.2983 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5207(12) 0.6373(7) 0.2109(7) 0.065(3) Uani 1 1 d . . . . .
H26 H 0.5262 0.6829 0.1813 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4610(9) 0.5497(7) 0.1843(6) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.4226 0.5355 0.1368 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0147(8) 0.5044(6) 0.2487(5) 0.040(2) Uani 1 1 d . . . . .
C29 C -0.0858(9) 0.5454(8) 0.2222(6) 0.053(3) Uani 1 1 d . . . . .
H29 H -0.0570 0.5946 0.1959 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1994(10) 0.5143(8) 0.2342(7) 0.063(3) Uani 1 1 d . . . . .
H30 H -0.2488 0.5414 0.2157 0.076 Uiso 1 1 calc R U . . .
C31 C -0.2395(9) 0.4427(8) 0.2738(7) 0.059(3) Uani 1 1 d . . . . .
H31 H -0.3165 0.4218 0.2826 0.071 Uiso 1 1 calc R U . . .
C32 C -0.1714(10) 0.4029(8) 0.2997(7) 0.060(3) Uani 1 1 d . . . . .
H32 H -0.2001 0.3544 0.3267 0.072 Uiso 1 1 calc R U . . .
C33 C -0.0593(9) 0.4325(7) 0.2871(6) 0.048(2) Uani 1 1 d . . . . .
H33 H -0.0120 0.4033 0.3048 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1218(8) 0.5052(6) 0.1375(5) 0.0330(19) Uani 1 1 d . . . . .
C35 C 0.0292(8) 0.4300(7) 0.1030(5) 0.042(2) Uani 1 1 d . . . . .
H35 H -0.0290 0.3966 0.1288 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0220(9) 0.4043(7) 0.0325(6) 0.049(3) Uani 1 1 d . . . . .
H36 H -0.0407 0.3531 0.0097 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1046(11) 0.4519(8) -0.0052(6) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.0989 0.4335 -0.0541 0.065 Uiso 1 1 calc R U . . .
C38 C 0.1959(10) 0.5263(7) 0.0269(6) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.2529 0.5589 0.0000 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2054(9) 0.5539(7) 0.0984(5) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.2683 0.6056 0.1204 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3331(8) 0.9340(5) 0.2855(4) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.3743(8) 0.9933(6) 0.2410(5) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.3937(7) 1.0516(5) 0.1962(5) 0.0296(18) Uani 1 1 d . . . . .
C43 C 0.2517(8) 0.9398(6) 0.3322(5) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.2298(10) 1.0153(8) 0.3390(6) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.2704 1.0646 0.3154 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1500(14) 1.0205(10) 0.3792(8) 0.083(4) Uani 1 1 d . . . . .
H45 H 0.1359 1.0734 0.3833 0.099 Uiso 1 1 calc R U . . .
C46 C 0.0904(12) 0.9503(11) 0.4137(7) 0.076(4) Uani 1 1 d . . . . .
H46 H 0.0343 0.9542 0.4409 0.091 Uiso 1 1 calc R U . . .
C47 C 0.1116(11) 0.8758(9) 0.4090(7) 0.064(3) Uani 1 1 d . . . . .
H47 H 0.0709 0.8273 0.4332 0.077 Uiso 1 1 calc R U . . .
C48 C 0.1915(9) 0.8702(7) 0.3693(5) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.2064 0.8176 0.3668 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3125(8) 1.0398(6) 0.1301(4) 0.0317(19) Uani 1 1 d . . . . .
C50 C 0.3177(8) 1.1087(6) 0.0902(5) 0.036(2) Uani 1 1 d . . . . .
H50 H 0.3780 1.1654 0.1030 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2362(9) 1.0960(7) 0.0322(5) 0.046(2) Uani 1 1 d . . . . .
H51 H 0.2403 1.1444 0.0061 0.055 Uiso 1 1 calc R U . . .
C52 C 0.1490(9) 1.0142(8) 0.0117(5) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.0933 1.0060 -0.0284 0.058 Uiso 1 1 calc R U . . .
C53 C 0.1432(9) 0.9441(7) 0.0497(5) 0.046(2) Uani 1 1 d . . . . .
H53 H 0.0840 0.8872 0.0355 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2239(8) 0.9569(6) 0.1085(5) 0.037(2) Uani 1 1 d . . . . .
H54 H 0.2190 0.9085 0.1347 0.045 Uiso 1 1 calc R U . . .
C55 C 0.4476(8) 0.8425(6) 0.3695(5) 0.0332(19) Uani 1 1 d . . . . .
C56 C 0.5134(9) 0.9252(6) 0.4098(5) 0.040(2) Uani 1 1 d . . . . .
H56 H 0.5131 0.9785 0.3931 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5779(9) 0.9279(7) 0.4732(5) 0.046(2) Uani 1 1 d . . . . .
H57 H 0.6229 0.9836 0.5000 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5783(9) 0.8512(8) 0.4985(6) 0.052(3) Uani 1 1 d . . . . .
H58 H 0.6225 0.8539 0.5426 0.062 Uiso 1 1 calc R U . . .
C59 C 0.5146(10) 0.7712(7) 0.4595(6) 0.051(3) Uani 1 1 d . . . . .
H59 H 0.5152 0.7182 0.4769 0.062 Uiso 1 1 calc R U . . .
C60 C 0.4495(9) 0.7660(7) 0.3957(5) 0.044(2) Uani 1 1 d . . . . .
H60 H 0.4057 0.7098 0.3694 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4766(8) 0.8559(6) 0.2225(5) 0.035(2) Uani 1 1 d . . . . .
C62 C 0.4398(10) 0.8377(7) 0.1496(5) 0.044(2) Uani 1 1 d . . . . .
H62 H 0.3607 0.8180 0.1320 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5174(11) 0.8482(8) 0.1027(6) 0.055(3) Uani 1 1 d . . . . .
H63 H 0.4920 0.8365 0.0530 0.066 Uiso 1 1 calc R U . . .
C64 C 0.6306(10) 0.8755(8) 0.1282(6) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.6846 0.8835 0.0963 0.067 Uiso 1 1 calc R U . . .
C65 C 0.6665(10) 0.8914(7) 0.2002(6) 0.054(3) Uani 1 1 d . . . . .
H65 H 0.7455 0.9095 0.2174 0.065 Uiso 1 1 calc R U . . .
C66 C 0.5920(9) 0.8818(6) 0.2471(6) 0.045(2) Uani 1 1 d . . . . .
H66 H 0.6186 0.8928 0.2966 0.054 Uiso 1 1 calc R U . . .
C67 C 0.5960(7) 1.1684(6) 0.1463(5) 0.0330(19) Uani 1 1 d . . . . .
C68 C 0.5932(8) 1.0938(6) 0.1056(5) 0.041(2) Uani 1 1 d . . . . .
H68 H 0.5474 1.0362 0.1161 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6562(9) 1.1027(7) 0.0503(6) 0.045(2) Uani 1 1 d . . . . .
H69 H 0.6543 1.0516 0.0230 0.054 Uiso 1 1 calc R U . . .
C70 C 0.7218(9) 1.1863(8) 0.0351(6) 0.050(3) Uani 1 1 d . . . . .
H70 H 0.7655 1.1930 -0.0028 0.060 Uiso 1 1 calc R U . . .
C71 C 0.7242(9) 1.2602(7) 0.0748(6) 0.047(3) Uani 1 1 d . . . . .
H71 H 0.7697 1.3177 0.0640 0.057 Uiso 1 1 calc R U . . .
C72 C 0.6622(8) 1.2521(7) 0.1295(5) 0.041(2) Uani 1 1 d . . . . .
H72 H 0.6643 1.3037 0.1562 0.049 Uiso 1 1 calc R U . . .
C73 C 0.6068(7) 1.1443(5) 0.2943(5) 0.0325(19) Uani 1 1 d . . . . .
C74 C 0.6017(9) 1.1743(6) 0.3627(5) 0.045(2) Uani 1 1 d . . . . .
H74 H 0.5481 1.1998 0.3707 0.053 Uiso 1 1 calc R U . . .
C75 C 0.6749(10) 1.1675(7) 0.4202(6) 0.054(3) Uani 1 1 d . . . . .
H75 H 0.6703 1.1876 0.4670 0.065 Uiso 1 1 calc R U . . .
C76 C 0.7529(10) 1.1320(8) 0.4088(6) 0.057(3) Uani 1 1 d . . . . .
H76 H 0.8030 1.1283 0.4481 0.069 Uiso 1 1 calc R U . . .
C77 C 0.7605(9) 1.1016(8) 0.3427(7) 0.055(3) Uani 1 1 d . . . . .
H77 H 0.8158 1.0775 0.3355 0.066 Uiso 1 1 calc R U . . .
C78 C 0.6850(9) 1.1066(7) 0.2847(6) 0.047(2) Uani 1 1 d . . . . .
H78 H 0.6880 1.0836 0.2384 0.056 Uiso 1 1 calc R U . . .
C79 C 0.9625(14) 0.8355(13) 0.2196(10) 0.096(5) Uani 1 1 d . . . . .
H79A H 0.9987 0.8889 0.2547 0.115 Uiso 1 1 calc R U . . .
H79B H 1.0216 0.8123 0.2111 0.115 Uiso 1 1 calc R U . . .
C80A C 0.093(3) 0.271(3) 0.4624(16) 0.120(10) Uani 0.5 1 d D U P A 1
C81A C 0.042(4) 0.335(3) 0.483(3) 0.124(10) Uani 0.5 1 d D U P A 1
H81A H -0.0071 0.3407 0.4424 0.186 Uiso 0.5 1 calc R U P A 1
H81B H -0.0034 0.3133 0.5214 0.186 Uiso 0.5 1 calc R U P A 1
H81C H 0.1032 0.3931 0.5004 0.186 Uiso 0.5 1 calc R U P A 1
C82A C 0.072(3) 0.252(2) 0.3864(16) 0.120(10) Uani 0.5 1 d D U P A 1
H82A H 0.0166 0.2747 0.3664 0.180 Uiso 0.5 1 calc R U P A 1
H82B H 0.1441 0.2795 0.3672 0.180 Uiso 0.5 1 calc R U P A 1
H82C H 0.0424 0.1871 0.3737 0.180 Uiso 0.5 1 calc R U P A 1
C80B C 0.097(4) 0.324(3) 0.5299(19) 0.202(18) Uani 0.5 1 d D U P B 2
C81B C 0.042(5) 0.309(4) 0.4528(17) 0.200(19) Uani 0.5 1 d D U P B 2
H81D H 0.0710 0.2712 0.4252 0.301 Uiso 0.5 1 calc R U P B 2
H81E H -0.0407 0.2791 0.4497 0.301 Uiso 0.5 1 calc R U P B 2
H81F H 0.0618 0.3659 0.4338 0.301 Uiso 0.5 1 calc R U P B 2
C82B C 0.168(3) 0.274(3) 0.558(3) 0.195(18) Uani 0.5 1 d D U P B 2
H82D H 0.1822 0.2404 0.5187 0.292 Uiso 0.5 1 calc R U P B 2
H82E H 0.2412 0.3163 0.5842 0.292 Uiso 0.5 1 calc R U P B 2
H82F H 0.1269 0.2329 0.5903 0.292 Uiso 0.5 1 calc R U P B 2


_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 P4 2.303(2) 1_545 ?
Au1 P1 2.342(2) . ?
Au1 Cl1 2.562(3) . ?
Au2 P3 2.303(2) . ?
Au2 P2 2.315(2) . ?
Au2 Cl2 2.677(3) . ?
Cl3 C79 1.687(17) . ?
Cl4 C79 1.725(19) . ?
P1 C22 1.811(9) . ?
P1 C16 1.817(10) . ?
P1 C1 1.842(9) . ?
P2 C34 1.811(9) . ?
P2 C28 1.823(10) . ?
P2 C3 1.844(10) . ?
P3 C55 1.803(9) . ?
P3 C61 1.821(10) . ?
P3 C40 1.861(9) . ?
P4 C73 1.810(9) . ?
P4 C67 1.823(9) . ?
P4 C42 1.844(9) . ?
P4 Au1 2.303(2) 1_565 ?
O1A C80A 1.207(18) . ?
O1B C80B 1.22(2) . ?
C1 C2 1.299(13) . ?
C1 C4 1.502(12) . ?
C2 C3 1.317(14) . ?
C3 C10 1.489(13) . ?
C4 C9 1.352(15) . ?
C4 C5 1.398(14) . ?
C5 C6 1.357(17) . ?
C6 C7 1.383(19) . ?
C7 C8 1.346(19) . ?
C8 C9 1.401(18) . ?
C10 C15 1.394(15) . ?
C10 C11 1.405(15) . ?
C11 C12 1.398(17) . ?
C12 C13 1.38(2) . ?
C13 C14 1.36(2) . ?
C14 C15 1.385(17) . ?
C16 C17 1.375(16) . ?
C16 C21 1.383(15) . ?
C17 C18 1.397(16) . ?
C18 C19 1.342(19) . ?
C19 C20 1.37(2) . ?
C20 C21 1.373(18) . ?
C22 C27 1.385(14) . ?
C22 C23 1.391(14) . ?
C23 C24 1.370(15) . ?
C24 C25 1.400(17) . ?
C25 C26 1.359(18) . ?
C26 C27 1.377(15) . ?
C28 C29 1.392(15) . ?
C28 C33 1.393(14) . ?
C29 C30 1.398(16) . ?
C30 C31 1.397(18) . ?
C31 C32 1.344(17) . ?
C32 C33 1.382(15) . ?
C34 C39 1.394(13) . ?
C34 C35 1.404(13) . ?
C35 C36 1.368(15) . ?
C36 C37 1.362(16) . ?
C37 C38 1.375(16) . ?
C38 C39 1.389(15) . ?
C40 C41 1.325(12) . ?
C40 C43 1.471(13) . ?
C41 C42 1.294(12) . ?
C42 C49 1.493(12) . ?
C43 C44 1.372(15) . ?
C43 C48 1.397(14) . ?
C44 C45 1.370(18) . ?
C45 C46 1.37(2) . ?
C46 C47 1.35(2) . ?
C47 C48 1.366(16) . ?
C49 C50 1.385(12) . ?
C49 C54 1.399(13) . ?
C50 C51 1.379(14) . ?
C51 C52 1.378(16) . ?
C52 C53 1.379(15) . ?
C53 C54 1.383(14) . ?
C55 C60 1.385(13) . ?
C55 C56 1.413(13) . ?
C56 C57 1.374(13) . ?
C57 C58 1.375(15) . ?
C58 C59 1.367(16) . ?
C59 C60 1.375(15) . ?
C61 C66 1.386(14) . ?
C61 C62 1.394(13) . ?
C62 C63 1.380(15) . ?
C63 C64 1.361(17) . ?
C64 C65 1.376(17) . ?
C65 C66 1.354(15) . ?
C67 C72 1.390(13) . ?
C67 C68 1.394(13) . ?
C68 C69 1.382(14) . ?
C69 C70 1.377(15) . ?
C70 C71 1.378(16) . ?
C71 C72 1.365(14) . ?
C73 C78 1.384(14) . ?
C73 C74 1.386(14) . ?
C74 C75 1.398(15) . ?
C75 C76 1.362(17) . ?
C76 C77 1.357(17) . ?
C77 C78 1.411(14) . ?
C80A C82A 1.439(19) . ?
C80A C81A 1.490(19) . ?
C80B C82B 1.51(2) . ?
C80B C81B 1.52(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
P4 Au1 P1 147.23(8) 1_545 . ?
P4 Au1 Cl1 115.67(8) 1_545 . ?
P1 Au1 Cl1 96.49(9) . . ?
P3 Au2 P2 158.08(8) . . ?
P3 Au2 Cl2 103.29(8) . . ?
P2 Au2 Cl2 97.04(8) . . ?
C22 P1 C16 105.2(5) . . ?
C22 P1 C1 103.3(4) . . ?
C16 P1 C1 106.2(4) . . ?
C22 P1 Au1 114.5(3) . . ?
C16 P1 Au1 112.7(3) . . ?
C1 P1 Au1 113.9(3) . . ?
C34 P2 C28 105.7(4) . . ?
C34 P2 C3 105.6(4) . . ?
C28 P2 C3 104.2(5) . . ?
C34 P2 Au2 109.0(3) . . ?
C28 P2 Au2 115.0(3) . . ?
C3 P2 Au2 116.4(3) . . ?
C55 P3 C61 105.5(4) . . ?
C55 P3 C40 104.5(4) . . ?
C61 P3 C40 105.2(4) . . ?
C55 P3 Au2 114.5(3) . . ?
C61 P3 Au2 108.4(3) . . ?
C40 P3 Au2 117.7(3) . . ?
C73 P4 C67 104.5(4) . . ?
C73 P4 C42 106.6(4) . . ?
C67 P4 C42 103.5(4) . . ?
C73 P4 Au1 115.5(3) . 1_565 ?
C67 P4 Au1 116.9(3) . 1_565 ?
C42 P4 Au1 108.8(3) . 1_565 ?
C2 C1 C4 122.0(8) . . ?
C2 C1 P1 118.5(7) . . ?
C4 C1 P1 119.4(6) . . ?
C1 C2 C3 177.2(9) . . ?
C2 C3 C10 121.9(9) . . ?
C2 C3 P2 118.4(7) . . ?
C10 C3 P2 119.7(7) . . ?
C9 C4 C5 116.9(10) . . ?
C9 C4 C1 123.9(9) . . ?
C5 C4 C1 119.2(9) . . ?
C6 C5 C4 122.7(12) . . ?
C5 C6 C7 119.5(13) . . ?
C8 C7 C6 118.7(12) . . ?
C7 C8 C9 121.6(13) . . ?
C4 C9 C8 120.6(11) . . ?
C15 C10 C11 118.6(10) . . ?
C15 C10 C3 120.0(9) . . ?
C11 C10 C3 121.4(9) . . ?
C12 C11 C10 119.0(12) . . ?
C13 C12 C11 121.2(14) . . ?
C14 C13 C12 119.8(12) . . ?
C13 C14 C15 120.5(13) . . ?
C14 C15 C10 120.9(12) . . ?
C17 C16 C21 118.5(11) . . ?
C17 C16 P1 123.0(8) . . ?
C21 C16 P1 118.2(9) . . ?
C16 C17 C18 120.2(12) . . ?
C19 C18 C17 120.9(13) . . ?
C18 C19 C20 118.9(12) . . ?
C19 C20 C21 121.6(13) . . ?
C20 C21 C16 119.8(12) . . ?
C27 C22 C23 118.2(9) . . ?
C27 C22 P1 123.5(8) . . ?
C23 C22 P1 118.0(7) . . ?
C24 C23 C22 120.7(10) . . ?
C23 C24 C25 119.7(12) . . ?
C26 C25 C24 120.0(11) . . ?
C25 C26 C27 119.9(10) . . ?
C26 C27 C22 121.3(11) . . ?
C29 C28 C33 118.7(10) . . ?
C29 C28 P2 118.2(8) . . ?
C33 C28 P2 123.1(8) . . ?
C28 C29 C30 120.0(11) . . ?
C31 C30 C29 119.0(11) . . ?
C32 C31 C30 121.3(10) . . ?
C31 C32 C33 119.9(11) . . ?
C32 C33 C28 121.1(11) . . ?
C39 C34 C35 118.8(9) . . ?
C39 C34 P2 118.7(7) . . ?
C35 C34 P2 122.3(7) . . ?
C36 C35 C34 120.5(10) . . ?
C37 C36 C35 120.3(10) . . ?
C36 C37 C38 120.7(10) . . ?
C37 C38 C39 120.3(10) . . ?
C38 C39 C34 119.4(10) . . ?
C41 C40 C43 122.6(8) . . ?
C41 C40 P3 118.1(7) . . ?
C43 C40 P3 119.1(6) . . ?
C42 C41 C40 168.2(10) . . ?
C41 C42 C49 122.3(8) . . ?
C41 C42 P4 118.6(7) . . ?
C49 C42 P4 118.6(6) . . ?
C44 C43 C48 117.2(10) . . ?
C44 C43 C40 119.6(9) . . ?
C48 C43 C40 123.1(9) . . ?
C45 C44 C43 120.7(12) . . ?
C44 C45 C46 120.7(13) . . ?
C47 C46 C45 119.8(13) . . ?
C46 C47 C48 119.9(12) . . ?
C47 C48 C43 121.6(11) . . ?
C50 C49 C54 117.8(8) . . ?
C50 C49 C42 122.9(8) . . ?
C54 C49 C42 119.2(8) . . ?
C51 C50 C49 120.8(9) . . ?
C52 C51 C50 120.8(9) . . ?
C51 C52 C53 119.5(9) . . ?
C52 C53 C54 119.8(10) . . ?
C53 C54 C49 121.2(9) . . ?
C60 C55 C56 118.7(9) . . ?
C60 C55 P3 119.4(7) . . ?
C56 C55 P3 121.7(7) . . ?
C57 C56 C55 119.5(9) . . ?
C56 C57 C58 121.0(10) . . ?
C59 C58 C57 119.5(10) . . ?
C58 C59 C60 121.1(10) . . ?
C59 C60 C55 120.2(10) . . ?
C66 C61 C62 118.8(9) . . ?
C66 C61 P3 121.8(7) . . ?
C62 C61 P3 119.1(8) . . ?
C63 C62 C61 120.6(10) . . ?
C64 C63 C62 119.5(10) . . ?
C63 C64 C65 119.9(10) . . ?
C66 C65 C64 121.6(11) . . ?
C65 C66 C61 119.6(10) . . ?
C72 C67 C68 118.8(9) . . ?
C72 C67 P4 119.4(7) . . ?
C68 C67 P4 121.8(7) . . ?
C69 C68 C67 120.7(9) . . ?
C70 C69 C68 119.5(10) . . ?
C69 C70 C71 120.0(10) . . ?
C72 C71 C70 120.9(10) . . ?
C71 C72 C67 120.1(10) . . ?
C78 C73 C74 118.1(9) . . ?
C78 C73 P4 122.3(7) . . ?
C74 C73 P4 119.5(7) . . ?
C73 C74 C75 120.6(10) . . ?
C76 C75 C74 119.8(11) . . ?
C77 C76 C75 121.5(10) . . ?
C76 C77 C78 118.9(10) . . ?
C73 C78 C77 121.1(10) . . ?
Cl3 C79 Cl4 111.8(10) . . ?
O1A C80A C82A 126(2) . . ?
O1A C80A C81A 124(2) . . ?
C82A C80A C81A 109(4) . . ?
O1B C80B C82B 118(3) . . ?
O1B C80B C81B 119(3) . . ?
C82B C80B C81B 123(4) . . ?
####################################################################### 
# 
# 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_Compound-rac-9
_database_code_depnum_ccdc_archive 'CCDC 1448369'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C39 H30 Au2 Cl2 P2, C H2 Cl2'
_chemical_formula_sum            'C40 H32 Au2 Cl4 P2'
_chemical_formula_weight         1110.33

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6409(3)
_cell_length_b                   16.9730(4)
_cell_length_c                   18.0808(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.6610(10)
_cell_angle_gamma                90
_cell_volume                     3753.00(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    8.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            55873
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11469
_reflns_number_gt                10285
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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+3.9217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11469
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.102

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 0.38405(2) 0.52263(2) 0.35944(2) 0.02353(2) Uani 1 1 d . . . . .
Au2 Au 0.68700(2) 0.21596(2) 0.34756(2) 0.02324(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42492(7) 0.61246(4) 0.45603(4) 0.04118(16) Uani 1 1 d . . . . .
Cl2 Cl 0.70315(6) 0.11995(4) 0.43793(4) 0.03960(15) Uani 1 1 d . . . . .
Cl3 Cl -0.02690(8) 0.38982(6) 0.39670(5) 0.0584(2) Uani 1 1 d . . . . .
Cl4 Cl 0.20961(7) 0.37018(6) 0.44105(5) 0.0536(2) Uani 1 1 d . . . . .
P1 P 0.33990(5) 0.43679(3) 0.26330(3) 0.01855(10) Uani 1 1 d . . . . .
P2 P 0.67324(4) 0.30778(3) 0.25728(3) 0.01786(10) Uani 1 1 d . . . . .
C1 C 0.42693(17) 0.44387(13) 0.19609(12) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.48353(17) 0.37978(13) 0.19048(12) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.53787(17) 0.31377(13) 0.19020(12) 0.0183(4) Uani 1 1 d . . . . .
C4 C 0.43470(18) 0.51778(13) 0.15410(12) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.5026(2) 0.52189(16) 0.10434(15) 0.0318(5) Uani 1 1 d . . . . .
H5 H 0.5405 0.4760 0.0952 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5159(2) 0.59180(18) 0.06800(17) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.5631 0.5938 0.0347 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4599(3) 0.65867(17) 0.08039(17) 0.0401(7) Uani 1 1 d . . . . .
H7 H 0.4690 0.7066 0.0556 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3916(3) 0.65591(16) 0.12817(17) 0.0396(7) Uani 1 1 d . . . . .
H8 H 0.3531 0.7019 0.1362 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3784(2) 0.58573(15) 0.16520(15) 0.0303(5) Uani 1 1 d . . . . .
H9 H 0.3307 0.5842 0.1982 0.036 Uiso 1 1 calc R U . . .
C10 C 0.48855(17) 0.24564(13) 0.14214(12) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.5245(2) 0.16921(14) 0.16120(14) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.5881 0.1605 0.2015 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4681(2) 0.10533(15) 0.12180(16) 0.0325(5) Uani 1 1 d . . . . .
H12 H 0.4934 0.0533 0.1355 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3765(2) 0.11681(16) 0.06334(17) 0.0377(6) Uani 1 1 d . . . . .
H13 H 0.3368 0.0729 0.0378 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3420(2) 0.19293(18) 0.04175(17) 0.0390(6) Uani 1 1 d . . . . .
H14 H 0.2797 0.2012 0.0003 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3979(2) 0.25683(15) 0.08037(14) 0.0281(5) Uani 1 1 d . . . . .
H15 H 0.3745 0.3088 0.0647 0.034 Uiso 1 1 calc R U . . .
C16 C 0.20168(18) 0.44847(14) 0.20435(13) 0.0225(4) Uani 1 1 d . . . . .
C17 C 0.1744(2) 0.43300(16) 0.12587(14) 0.0288(5) Uani 1 1 d . . . . .
H17 H 0.2295 0.4181 0.1014 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0665(2) 0.43954(17) 0.08392(15) 0.0343(6) Uani 1 1 d . . . . .
H18 H 0.0478 0.4288 0.0306 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0138(2) 0.46164(17) 0.11919(17) 0.0356(6) Uani 1 1 d . . . . .
H19 H -0.0875 0.4663 0.0901 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0130(2) 0.47692(18) 0.19666(18) 0.0372(6) Uani 1 1 d . . . . .
H20 H -0.0425 0.4919 0.2208 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1204(2) 0.47053(16) 0.23950(15) 0.0294(5) Uani 1 1 d . . . . .
H21 H 0.1384 0.4812 0.2928 0.035 Uiso 1 1 calc R U . . .
C22 C 0.35120(18) 0.33451(13) 0.29274(13) 0.0208(4) Uani 1 1 d . . . . .
C23 C 0.3010(2) 0.27440(14) 0.24358(14) 0.0265(5) Uani 1 1 d . . . . .
H23 H 0.2544 0.2869 0.1950 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3194(2) 0.19669(16) 0.26576(17) 0.0356(6) Uani 1 1 d . . . . .
H24 H 0.2864 0.1558 0.2318 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3852(3) 0.17804(17) 0.33681(19) 0.0398(7) Uani 1 1 d . . . . .
H25 H 0.3973 0.1244 0.3516 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4337(2) 0.23729(17) 0.38672(16) 0.0339(6) Uani 1 1 d . . . . .
H26 H 0.4786 0.2243 0.4358 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4165(2) 0.31556(15) 0.36495(14) 0.0265(5) Uani 1 1 d . . . . .
H27 H 0.4492 0.3563 0.3992 0.032 Uiso 1 1 calc R U . . .
C28 C 0.76554(18) 0.29165(13) 0.19678(13) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.8684(2) 0.25910(16) 0.22969(15) 0.0293(5) Uani 1 1 d . . . . .
H29 H 0.8884 0.2460 0.2825 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9411(2) 0.24604(18) 0.18482(18) 0.0383(6) Uani 1 1 d . . . . .
H30 H 1.0112 0.2244 0.2072 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9122(2) 0.26430(17) 0.10810(18) 0.0388(6) Uani 1 1 d . . . . .
H31 H 0.9623 0.2549 0.0778 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8110(2) 0.29613(18) 0.07511(16) 0.0364(6) Uani 1 1 d . . . . .
H32 H 0.7916 0.3087 0.0222 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7372(2) 0.30988(16) 0.11937(14) 0.0287(5) Uani 1 1 d . . . . .
H33 H 0.6674 0.3318 0.0965 0.034 Uiso 1 1 calc R U . . .
C34 C 0.69480(17) 0.40712(13) 0.29424(13) 0.0202(4) Uani 1 1 d . . . . .
C35 C 0.67203(19) 0.42371(14) 0.36446(13) 0.0237(4) Uani 1 1 d . . . . .
H35 H 0.6534 0.3823 0.3941 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6767(2) 0.50087(15) 0.39068(15) 0.0302(5) Uani 1 1 d . . . . .
H36 H 0.6601 0.5124 0.4379 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7057(2) 0.56107(16) 0.34773(17) 0.0377(6) Uani 1 1 d . . . . .
H37 H 0.7098 0.6138 0.3660 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7285(2) 0.54464(16) 0.27852(16) 0.0358(6) Uani 1 1 d . . . . .
H38 H 0.7476 0.5863 0.2492 0.043 Uiso 1 1 calc R U . . .
C39 C 0.7239(2) 0.46780(14) 0.25145(14) 0.0273(5) Uani 1 1 d . . . . .
H39 H 0.7405 0.4567 0.2041 0.033 Uiso 1 1 calc R U . . .
C40 C 0.0912(3) 0.3854(2) 0.47295(18) 0.0430(7) Uani 1 1 d . . . . .
H40A H 0.0985 0.4353 0.5022 0.052 Uiso 1 1 calc R U . . .
H40B H 0.0834 0.3420 0.5078 0.052 Uiso 1 1 calc R U . . .


_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 2.2281(6) . ?
Au1 Cl1 2.2770(6) . ?
Au2 P2 2.2317(6) . ?
Au2 Cl2 2.2798(6) . ?
Cl3 C40 1.759(3) . ?
Cl4 C40 1.755(3) . ?
P1 C22 1.811(2) . ?
P1 C16 1.813(2) . ?
P1 C1 1.838(2) . ?
P2 C34 1.809(2) . ?
P2 C28 1.811(2) . ?
P2 C3 1.833(2) . ?
C1 C2 1.320(3) . ?
C1 C4 1.482(3) . ?
C2 C3 1.315(3) . ?
C3 C10 1.486(3) . ?
C4 C5 1.394(3) . ?
C4 C9 1.396(3) . ?
C5 C6 1.387(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.368(4) . ?
C8 C9 1.397(4) . ?
C10 C11 1.389(3) . ?
C10 C15 1.396(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.370(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.384(4) . ?
C16 C21 1.389(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.380(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.387(4) . ?
C22 C27 1.394(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.381(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.386(4) . ?
C26 C27 1.387(4) . ?
C28 C33 1.389(3) . ?
C28 C29 1.399(3) . ?
C29 C30 1.390(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.377(4) . ?
C32 C33 1.394(4) . ?
C34 C39 1.393(3) . ?
C34 C35 1.400(3) . ?
C35 C36 1.389(3) . ?
C36 C37 1.388(4) . ?
C37 C38 1.382(4) . ?
C38 C39 1.389(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 Cl1 178.36(3) . . ?
P2 Au2 Cl2 178.47(3) . . ?
C22 P1 C16 105.68(11) . . ?
C22 P1 C1 103.95(10) . . ?
C16 P1 C1 104.67(10) . . ?
C22 P1 Au1 114.33(8) . . ?
C16 P1 Au1 113.64(8) . . ?
C1 P1 Au1 113.54(7) . . ?
C34 P2 C28 107.71(10) . . ?
C34 P2 C3 102.76(10) . . ?
C28 P2 C3 104.19(10) . . ?
C34 P2 Au2 113.84(8) . . ?
C28 P2 Au2 113.17(8) . . ?
C3 P2 Au2 114.18(7) . . ?
C2 C1 C4 123.4(2) . . ?
C2 C1 P1 115.07(17) . . ?
C4 C1 P1 121.48(16) . . ?
C3 C2 C1 175.1(2) . . ?
C2 C3 C10 121.5(2) . . ?
C2 C3 P2 116.49(17) . . ?
C10 C3 P2 121.82(15) . . ?
C5 C4 C9 118.1(2) . . ?
C5 C4 C1 120.3(2) . . ?
C9 C4 C1 121.6(2) . . ?
C6 C5 C4 121.1(2) . . ?
C7 C6 C5 119.8(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 120.2(3) . . ?
C4 C9 C8 120.6(2) . . ?
C11 C10 C15 118.5(2) . . ?
C11 C10 C3 121.3(2) . . ?
C15 C10 C3 120.0(2) . . ?
C10 C11 C12 120.5(2) . . ?
C13 C12 C11 120.5(2) . . ?
C12 C13 C14 119.6(2) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C10 120.6(2) . . ?
C21 C16 C17 119.6(2) . . ?
C21 C16 P1 118.35(18) . . ?
C17 C16 P1 122.01(18) . . ?
C18 C17 C16 119.8(2) . . ?
C19 C18 C17 120.3(2) . . ?
C18 C19 C20 120.0(2) . . ?
C19 C20 C21 120.4(2) . . ?
C20 C21 C16 119.9(2) . . ?
C27 C22 C23 119.6(2) . . ?
C27 C22 P1 118.71(18) . . ?
C23 C22 P1 121.62(18) . . ?
C24 C23 C22 119.8(2) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C27 119.9(3) . . ?
C26 C27 C22 120.0(2) . . ?
C33 C28 C29 119.4(2) . . ?
C33 C28 P2 122.27(18) . . ?
C29 C28 P2 118.31(18) . . ?
C30 C29 C28 119.7(2) . . ?
C31 C30 C29 120.4(3) . . ?
C32 C31 C30 120.4(2) . . ?
C31 C32 C33 120.0(3) . . ?
C28 C33 C32 120.1(2) . . ?
C39 C34 C35 119.9(2) . . ?
C39 C34 P2 121.36(18) . . ?
C35 C34 P2 118.45(17) . . ?
C36 C35 C34 119.9(2) . . ?
C37 C36 C35 119.9(2) . . ?
C38 C37 C36 120.2(2) . . ?
C37 C38 C39 120.6(3) . . ?
C38 C39 C34 119.5(2) . . ?
Cl4 C40 Cl3 111.96(17) . . ?
####################################################################### 
# 
# 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_Compound-aR-9
_database_code_depnum_ccdc_archive 'CCDC 1448370'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C39 H30 Au2 Cl2 P2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C39.50 H31 Au2 Cl3 P2'
_chemical_formula_weight         1067.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   34.800(2)
_cell_length_b                   9.8414(6)
_cell_length_c                   10.8355(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.507(3)
_cell_angle_gamma                90
_cell_volume                     3687.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      68.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_F_000             2028
_exptl_absorpt_coefficient_mu    17.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            22843
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6498
_reflns_number_gt                6403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+3.4928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 2950 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6498
_refine_ls_number_parameters     425
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.055

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 0.07922(2) 0.48088(2) 0.27892(2) 0.02989(7) Uani 1 1 d . . . . .
Au2 Au 0.20871(2) 0.11752(3) 0.79254(2) 0.03653(8) Uani 1 1 d . . . . .
Cl1 Cl 0.03081(4) 0.6147(2) 0.18682(15) 0.0443(3) Uani 1 1 d . . . . .
Cl2 Cl 0.26660(5) 0.2125(3) 0.86660(17) 0.0610(5) Uani 1 1 d . . . . .
Cl3 Cl 0.03854(9) 0.6813(4) 0.5476(4) 0.0736(9) Uani 0.6667 1 d . . P . .
Cl4 Cl 0.0000 0.4270(6) 0.5000 0.097(2) Uani 0.6667 2 d S T P . .
P1 P 0.12372(4) 0.34324(16) 0.37538(13) 0.0283(3) Uani 1 1 d . . . . .
P2 P 0.15333(4) 0.01986(14) 0.71641(14) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.09853(16) 0.1946(6) 0.4282(5) 0.0270(11) Uani 1 1 d . . . . .
C2 C 0.10641(15) 0.1641(5) 0.5466(5) 0.0266(11) Uani 1 1 d . . . . .
C3 C 0.11509(15) 0.1408(6) 0.6655(5) 0.0280(11) Uani 1 1 d . . . . .
C4 C 0.06952(15) 0.1223(6) 0.3406(5) 0.0301(11) Uani 1 1 d . . . . .
C5 C 0.04164(17) 0.0414(7) 0.3854(6) 0.0364(13) Uani 1 1 d . . . . .
H5 H 0.0399 0.0370 0.4722 0.044 Uiso 1 1 calc R U . . .
C6 C 0.01616(18) -0.0335(8) 0.3032(6) 0.0439(15) Uani 1 1 d . . . . .
H6 H -0.0024 -0.0913 0.3342 0.053 Uiso 1 1 calc R U . . .
C7 C 0.0179(2) -0.0241(9) 0.1779(6) 0.0497(16) Uani 1 1 d . . . . .
H7 H 0.0002 -0.0745 0.1223 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0449(2) 0.0578(8) 0.1318(7) 0.0485(17) Uani 1 1 d . . . . .
H8 H 0.0458 0.0639 0.0447 0.058 Uiso 1 1 calc R U . . .
C9 C 0.07086(19) 0.1316(7) 0.2127(6) 0.0387(13) Uani 1 1 d . . . . .
H9 H 0.0895 0.1882 0.1809 0.046 Uiso 1 1 calc R U . . .
C10 C 0.09448(17) 0.2149(6) 0.7596(5) 0.0311(12) Uani 1 1 d . . . . .
C11 C 0.05564(19) 0.2415(8) 0.7340(6) 0.0451(15) Uani 1 1 d . . . . .
H11 H 0.0419 0.2080 0.6594 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0362(2) 0.3172(9) 0.8165(8) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.0093 0.3346 0.7984 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0561(2) 0.3665(8) 0.9238(7) 0.0517(18) Uani 1 1 d . . . . .
H13 H 0.0432 0.4199 0.9793 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0945(2) 0.3385(8) 0.9505(6) 0.0475(16) Uani 1 1 d . . . . .
H14 H 0.1081 0.3714 1.0255 0.057 Uiso 1 1 calc R U . . .
C15 C 0.11398(19) 0.2626(7) 0.8697(6) 0.0409(14) Uani 1 1 d . . . . .
H15 H 0.1407 0.2432 0.8898 0.049 Uiso 1 1 calc R U . . .
C16 C 0.16010(17) 0.2780(6) 0.2835(5) 0.0330(13) Uani 1 1 d . . . . .
C17 C 0.16994(19) 0.1410(7) 0.2861(6) 0.0434(15) Uani 1 1 d . . . . .
H17 H 0.1578 0.0799 0.3374 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1975(2) 0.0939(9) 0.2137(7) 0.0540(19) Uani 1 1 d . . . . .
H18 H 0.2039 0.0000 0.2151 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2157(2) 0.1812(10) 0.1395(7) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.2346 0.1482 0.0904 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2061(2) 0.3172(10) 0.1377(7) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.2187 0.3783 0.0876 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1782(2) 0.3654(8) 0.2085(7) 0.0465(16) Uani 1 1 d . . . . .
H21 H 0.1715 0.4590 0.2055 0.056 Uiso 1 1 calc R U . . .
C22 C 0.14915(18) 0.4152(6) 0.5145(6) 0.0334(12) Uani 1 1 d . . . . .
C23 C 0.1285(2) 0.4911(8) 0.5922(6) 0.0444(14) Uani 1 1 d . . . . .
H23 H 0.1016 0.5051 0.5702 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1462(3) 0.5464(8) 0.7002(7) 0.0530(18) Uani 1 1 d . . . . .
H24 H 0.1317 0.5983 0.7525 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1851(3) 0.5259(8) 0.7321(8) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.1976 0.5640 0.8067 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2059(2) 0.4514(11) 0.6573(9) 0.072(3) Uani 1 1 d . . . . .
H26 H 0.2328 0.4377 0.6803 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1881(2) 0.3949(8) 0.5472(8) 0.0521(19) Uani 1 1 d . . . . .
H27 H 0.2028 0.3429 0.4952 0.063 Uiso 1 1 calc R U . . .
C28 C 0.15917(17) -0.0843(6) 0.5820(5) 0.0321(12) Uani 1 1 d . . . . .
C29 C 0.12747(19) -0.1312(6) 0.5030(6) 0.0370(13) Uani 1 1 d . . . . .
H29 H 0.1021 -0.1072 0.5191 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1325(2) -0.2117(7) 0.4022(6) 0.0471(16) Uani 1 1 d . . . . .
H30 H 0.1106 -0.2417 0.3484 0.057 Uiso 1 1 calc R U . . .
C31 C 0.1691(2) -0.2487(8) 0.3794(7) 0.0533(19) Uani 1 1 d . . . . .
H31 H 0.1726 -0.3035 0.3093 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2006(2) -0.2066(9) 0.4575(8) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.2257 -0.2357 0.4433 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1960(2) -0.1217(8) 0.5577(7) 0.0476(17) Uani 1 1 d . . . . .
H33 H 0.2181 -0.0894 0.6091 0.057 Uiso 1 1 calc R U . . .
C34 C 0.13153(17) -0.0880(6) 0.8246(5) 0.0307(12) Uani 1 1 d . . . . .
C35 C 0.09348(17) -0.1308(7) 0.7999(6) 0.0390(14) Uani 1 1 d . . . . .
H35 H 0.0781 -0.0989 0.7276 0.047 Uiso 1 1 calc R U . . .
C36 C 0.07778(19) -0.2190(7) 0.8790(7) 0.0466(16) Uani 1 1 d . . . . .
H36 H 0.0516 -0.2468 0.8616 0.056 Uiso 1 1 calc R U . . .
C37 C 0.0998(2) -0.2668(9) 0.9828(8) 0.061(2) Uani 1 1 d . . . . .
H37 H 0.0890 -0.3271 1.0382 0.073 Uiso 1 1 calc R U . . .
C38 C 0.1373(2) -0.2260(12) 1.0049(8) 0.076(3) Uani 1 1 d . . . . .
H38 H 0.1528 -0.2604 1.0758 0.091 Uiso 1 1 calc R U . . .
C39 C 0.15341(19) -0.1371(9) 0.9282(7) 0.0530(19) Uani 1 1 d . . . . .
H39 H 0.1796 -0.1096 0.9468 0.064 Uiso 1 1 calc R U . . .
C40 C 0.0000 0.5925(18) 0.5000 0.085(4) Uani 1 2 d S T P . .
H40A H -0.0061 0.5329 0.5688 0.102 Uiso 0.3333 1 d R U P . .
H40B H -0.0205 0.6174 0.5506 0.102 Uiso 0.3333 1 d R U P . .
H40C H -0.0084 0.6174 0.4136 0.102 Uiso 0.3333 1 d R U 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 2.2269(15) . ?
Au1 Cl1 2.2772(16) . ?
Au2 P2 2.2268(14) . ?
Au2 Cl2 2.2823(16) . ?
Cl3 C40 1.634(10) . ?
Cl4 C40 1.629(19) . ?
P1 C22 1.804(6) . ?
P1 C16 1.814(6) . ?
P1 C1 1.831(6) . ?
P2 C34 1.810(6) . ?
P2 C28 1.812(6) . ?
P2 C3 1.823(6) . ?
C1 C2 1.315(8) . ?
C1 C4 1.486(8) . ?
C2 C3 1.310(8) . ?
C3 C10 1.501(8) . ?
C4 C5 1.385(8) . ?
C4 C9 1.394(8) . ?
C5 C6 1.395(9) . ?
C6 C7 1.369(10) . ?
C7 C8 1.374(11) . ?
C8 C9 1.391(9) . ?
C10 C11 1.374(9) . ?
C10 C15 1.386(9) . ?
C11 C12 1.396(10) . ?
C12 C13 1.374(11) . ?
C13 C14 1.362(11) . ?
C14 C15 1.385(10) . ?
C16 C21 1.383(9) . ?
C16 C17 1.390(9) . ?
C17 C18 1.385(10) . ?
C18 C19 1.380(12) . ?
C19 C20 1.378(13) . ?
C20 C21 1.387(11) . ?
C22 C27 1.377(9) . ?
C22 C23 1.386(9) . ?
C23 C24 1.372(10) . ?
C24 C25 1.375(12) . ?
C25 C26 1.360(13) . ?
C26 C27 1.397(11) . ?
C28 C33 1.388(9) . ?
C28 C29 1.396(9) . ?
C29 C30 1.376(9) . ?
C30 C31 1.376(11) . ?
C31 C32 1.370(12) . ?
C32 C33 1.393(11) . ?
C34 C39 1.372(9) . ?
C34 C35 1.386(9) . ?
C35 C36 1.376(9) . ?
C36 C37 1.370(11) . ?
C37 C38 1.362(12) . ?
C38 C39 1.369(11) . ?
C40 Cl3 1.634(10) 2_556 ?

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 Cl1 176.31(6) . . ?
P2 Au2 Cl2 178.01(7) . . ?
C22 P1 C16 106.9(3) . . ?
C22 P1 C1 105.0(3) . . ?
C16 P1 C1 106.1(3) . . ?
C22 P1 Au1 113.8(2) . . ?
C16 P1 Au1 116.7(2) . . ?
C1 P1 Au1 107.51(19) . . ?
C34 P2 C28 106.4(3) . . ?
C34 P2 C3 103.5(3) . . ?
C28 P2 C3 105.7(3) . . ?
C34 P2 Au2 114.9(2) . . ?
C28 P2 Au2 111.8(2) . . ?
C3 P2 Au2 113.69(19) . . ?
C2 C1 C4 124.4(5) . . ?
C2 C1 P1 115.6(4) . . ?
C4 C1 P1 119.8(4) . . ?
C3 C2 C1 176.7(6) . . ?
C2 C3 C10 120.6(5) . . ?
C2 C3 P2 119.4(4) . . ?
C10 C3 P2 120.0(4) . . ?
C5 C4 C9 119.3(6) . . ?
C5 C4 C1 120.2(5) . . ?
C9 C4 C1 120.5(5) . . ?
C4 C5 C6 120.0(6) . . ?
C7 C6 C5 120.1(6) . . ?
C6 C7 C8 120.6(6) . . ?
C7 C8 C9 120.0(7) . . ?
C8 C9 C4 120.0(6) . . ?
C11 C10 C15 119.0(6) . . ?
C11 C10 C3 119.3(5) . . ?
C15 C10 C3 121.6(5) . . ?
C10 C11 C12 120.6(6) . . ?
C13 C12 C11 119.7(7) . . ?
C14 C13 C12 119.8(7) . . ?
C13 C14 C15 120.9(7) . . ?
C14 C15 C10 120.0(6) . . ?
C21 C16 C17 119.2(6) . . ?
C21 C16 P1 119.6(5) . . ?
C17 C16 P1 121.2(5) . . ?
C18 C17 C16 119.9(7) . . ?
C19 C18 C17 120.9(8) . . ?
C20 C19 C18 119.1(7) . . ?
C19 C20 C21 120.6(7) . . ?
C16 C21 C20 120.4(7) . . ?
C27 C22 C23 119.1(6) . . ?
C27 C22 P1 122.2(5) . . ?
C23 C22 P1 118.7(5) . . ?
C24 C23 C22 121.2(7) . . ?
C23 C24 C25 119.4(7) . . ?
C26 C25 C24 120.4(7) . . ?
C25 C26 C27 120.6(8) . . ?
C22 C27 C26 119.4(7) . . ?
C33 C28 C29 118.6(6) . . ?
C33 C28 P2 119.5(5) . . ?
C29 C28 P2 121.8(5) . . ?
C30 C29 C28 121.0(6) . . ?
C29 C30 C31 119.8(7) . . ?
C32 C31 C30 120.1(7) . . ?
C31 C32 C33 120.6(7) . . ?
C28 C33 C32 119.7(7) . . ?
C39 C34 C35 118.7(6) . . ?
C39 C34 P2 120.2(5) . . ?
C35 C34 P2 120.9(5) . . ?
C36 C35 C34 120.6(6) . . ?
C37 C36 C35 120.3(6) . . ?
C38 C37 C36 118.5(7) . . ?
C37 C38 C39 122.2(7) . . ?
C38 C39 C34 119.6(7) . . ?
Cl4 C40 Cl3 122.3(5) . 2_556 ?
Cl4 C40 Cl3 122.3(5) . . ?
Cl3 C40 Cl3 115.4(11) 2_556 . ?
####################################################################### 
# 
# 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_Compound-aS-9
_database_code_depnum_ccdc_archive 'CCDC 1448371'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C39 H30 Au2 Cl2 P2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C39.50 H31 Au2 Cl3 P2'
_chemical_formula_weight         1067.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   34.8079(11)
_cell_length_b                   9.8397(3)
_cell_length_c                   10.8227(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.441(2)
_cell_angle_gamma                90
_cell_volume                     3683.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9776
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      66.63

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             2028
_exptl_absorpt_coefficient_mu    17.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            35967
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         66.682
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             6278
_reflns_number_gt                6258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.919

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+3.7977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 2779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6278
_refine_ls_number_parameters     425
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0141
_refine_ls_wR_factor_ref         0.0359
_refine_ls_wR_factor_gt          0.0359
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.058

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 0.20871(2) 0.89853(3) 0.29261(2) 0.03517(6) Uani 1 1 d . . . . .
Au2 Au 0.07919(2) 0.53520(2) -0.22106(2) 0.02860(5) Uani 1 1 d . . . . .
Cl1 Cl 0.26652(4) 0.8034(2) 0.36673(13) 0.0588(4) Uani 1 1 d . . . . .
Cl2 Cl 0.03077(3) 0.40162(17) -0.31297(11) 0.0438(3) Uani 1 1 d . . . . .
Cl3 Cl 0.03852(7) 0.3346(3) 0.0476(3) 0.0736(8) Uani 0.6667 1 d . . P . .
Cl4 Cl 0.0000 0.5880(5) 0.0000 0.0955(16) Uani 0.6667 2 d S T P . .
P1 P 0.15337(3) 0.99622(12) 0.21628(10) 0.0258(3) Uani 1 1 d . . . . .
P2 P 0.12372(3) 0.67284(13) -0.12469(10) 0.0270(2) Uani 1 1 d . . . . .
C1 C 0.11494(12) 0.8753(5) 0.1656(4) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.10641(12) 0.8524(4) 0.0460(4) 0.0257(9) Uani 1 1 d . . . . .
C3 C 0.09853(13) 0.8223(5) -0.0714(4) 0.0268(9) Uani 1 1 d . . . . .
C4 C 0.09445(13) 0.8015(5) 0.2597(4) 0.0287(9) Uani 1 1 d . . . . .
C5 C 0.05541(15) 0.7744(6) 0.2342(5) 0.0440(12) Uani 1 1 d . . . . .
H5 H 0.0416 0.8078 0.1597 0.053 Uiso 1 1 calc R U . . .
C6 C 0.03622(18) 0.6990(7) 0.3161(6) 0.0546(16) Uani 1 1 d . . . . .
H6 H 0.0094 0.6811 0.2977 0.065 Uiso 1 1 calc R U . . .
C7 C 0.05596(19) 0.6499(6) 0.4240(5) 0.0501(14) Uani 1 1 d . . . . .
H7 H 0.0428 0.5976 0.4799 0.060 Uiso 1 1 calc R U . . .
C8 C 0.09464(17) 0.6764(6) 0.4508(5) 0.0449(13) Uani 1 1 d . . . . .
H8 H 0.1083 0.6418 0.5251 0.054 Uiso 1 1 calc R U . . .
C9 C 0.11407(15) 0.7536(6) 0.3700(4) 0.0406(11) Uani 1 1 d . . . . .
H9 H 0.1407 0.7736 0.3901 0.049 Uiso 1 1 calc R U . . .
C10 C 0.06956(11) 0.8929(5) -0.1592(4) 0.0290(9) Uani 1 1 d . . . . .
C11 C 0.04153(13) 0.9750(5) -0.1152(5) 0.0357(10) Uani 1 1 d . . . . .
H11 H 0.0398 0.9801 -0.0283 0.043 Uiso 1 1 calc R U . . .
C12 C 0.01613(14) 1.0493(6) -0.1965(5) 0.0442(12) Uani 1 1 d . . . . .
H12 H -0.0024 1.1069 -0.1650 0.053 Uiso 1 1 calc R U . . .
C13 C 0.01759(16) 1.0402(7) -0.3220(5) 0.0470(12) Uani 1 1 d . . . . .
H13 H -0.0003 1.0899 -0.3773 0.056 Uiso 1 1 calc R U . . .
C14 C 0.04487(17) 0.9592(6) -0.3684(5) 0.0470(13) Uani 1 1 d . . . . .
H14 H 0.0461 0.9543 -0.4555 0.056 Uiso 1 1 calc R U . . .
C15 C 0.07055(15) 0.8846(6) -0.2873(4) 0.0378(11) Uani 1 1 d . . . . .
H15 H 0.0890 0.8273 -0.3196 0.045 Uiso 1 1 calc R U . . .
C16 C 0.13153(13) 1.1041(5) 0.3243(4) 0.0284(9) Uani 1 1 d . . . . .
C17 C 0.15352(16) 1.1535(8) 0.4283(5) 0.0552(16) Uani 1 1 d . . . . .
H17 H 0.1797 1.1264 0.4467 0.066 Uiso 1 1 calc R U . . .
C18 C 0.13718(19) 1.2423(10) 0.5052(6) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.1526 1.2771 0.5763 0.090 Uiso 1 1 calc R U . . .
C19 C 0.09981(19) 1.2819(8) 0.4827(6) 0.0604(18) Uani 1 1 d . . . . .
H19 H 0.0891 1.3418 0.5385 0.072 Uiso 1 1 calc R U . . .
C20 C 0.07771(15) 1.2353(6) 0.3795(5) 0.0442(13) Uani 1 1 d . . . . .
H20 H 0.0516 1.2639 0.3621 0.053 Uiso 1 1 calc R U . . .
C21 C 0.09343(13) 1.1466(6) 0.3005(5) 0.0377(11) Uani 1 1 d . . . . .
H21 H 0.0780 1.1140 0.2287 0.045 Uiso 1 1 calc R U . . .
C22 C 0.15928(13) 1.1013(5) 0.0812(4) 0.0291(9) Uani 1 1 d . . . . .
C23 C 0.19617(16) 1.1378(7) 0.0575(5) 0.0466(13) Uani 1 1 d . . . . .
H23 H 0.2181 1.1053 0.1091 0.056 Uiso 1 1 calc R U . . .
C24 C 0.20066(19) 1.2224(7) -0.0424(6) 0.0564(16) Uani 1 1 d . . . . .
H24 H 0.2258 1.2514 -0.0569 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1693(2) 1.2646(6) -0.1202(5) 0.0528(15) Uani 1 1 d . . . . .
H25 H 0.1729 1.3196 -0.1900 0.063 Uiso 1 1 calc R U . . .
C26 C 0.13261(18) 1.2280(6) -0.0981(5) 0.0457(13) Uani 1 1 d . . . . .
H26 H 0.1109 1.2580 -0.1523 0.055 Uiso 1 1 calc R U . . .
C27 C 0.12734(15) 1.1473(5) 0.0033(4) 0.0351(10) Uani 1 1 d . . . . .
H27 H 0.1020 1.1233 0.0198 0.042 Uiso 1 1 calc R U . . .
C28 C 0.14920(14) 0.6008(5) 0.0148(4) 0.0322(10) Uani 1 1 d . . . . .
C29 C 0.12826(15) 0.5254(6) 0.0918(5) 0.0421(11) Uani 1 1 d . . . . .
H29 H 0.1014 0.5111 0.0697 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1464(2) 0.4705(6) 0.2015(5) 0.0520(15) Uani 1 1 d . . . . .
H30 H 0.1319 0.4203 0.2552 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1848(2) 0.4888(7) 0.2313(7) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.1973 0.4484 0.3046 0.077 Uiso 1 1 calc R U . . .
C32 C 0.20576(19) 0.5650(8) 0.1571(7) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.2326 0.5796 0.1809 0.087 Uiso 1 1 calc R U . . .
C33 C 0.18821(16) 0.6210(7) 0.0473(6) 0.0516(15) Uani 1 1 d . . . . .
H33 H 0.2029 0.6727 -0.0049 0.062 Uiso 1 1 calc R U . . .
C34 C 0.16011(13) 0.7378(5) -0.2164(4) 0.0330(10) Uani 1 1 d . . . . .
C35 C 0.17004(15) 0.8757(6) -0.2140(5) 0.0420(12) Uani 1 1 d . . . . .
H35 H 0.1578 0.9368 -0.1628 0.050 Uiso 1 1 calc R U . . .
C36 C 0.19748(17) 0.9232(7) -0.2859(5) 0.0530(15) Uani 1 1 d . . . . .
H36 H 0.2039 1.0170 -0.2847 0.064 Uiso 1 1 calc R U . . .
C37 C 0.21564(17) 0.8341(8) -0.3596(6) 0.0577(18) Uani 1 1 d . . . . .
H37 H 0.2348 0.8668 -0.4082 0.069 Uiso 1 1 calc R U . . .
C38 C 0.20605(18) 0.6981(8) -0.3628(6) 0.0583(18) Uani 1 1 d . . . . .
H38 H 0.2185 0.6371 -0.4134 0.070 Uiso 1 1 calc R U . . .
C39 C 0.17795(16) 0.6507(6) -0.2915(5) 0.0440(13) Uani 1 1 d . . . . .
H39 H 0.1710 0.5573 -0.2947 0.053 Uiso 1 1 calc R U . . .
C40 C 0.0000 0.4229(15) 0.0000 0.084(4) Uani 1 2 d S T P . .
H40A H -0.0060 0.4814 0.0675 0.101 Uiso 0.3333 1 d R U P . .
H40B H -0.0082 0.3987 -0.0847 0.101 Uiso 0.3333 1 d R U P . .
H40C H -0.0201 0.3987 0.0497 0.101 Uiso 0.3333 1 d R U 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 2.2271(11) . ?
Au1 Cl1 2.2816(12) . ?
Au2 P2 2.2274(12) . ?
Au2 Cl2 2.2765(12) . ?
Cl3 C40 1.632(8) . ?
Cl4 C40 1.624(15) . ?
P1 C16 1.808(5) . ?
P1 C22 1.821(5) . ?
P1 C1 1.828(4) . ?
P2 C28 1.808(5) . ?
P2 C34 1.811(5) . ?
P2 C3 1.838(5) . ?
C1 C2 1.315(6) . ?
C1 C4 1.495(6) . ?
C2 C3 1.303(6) . ?
C3 C10 1.479(6) . ?
C4 C5 1.382(7) . ?
C4 C9 1.389(7) . ?
C5 C6 1.384(8) . ?
C6 C7 1.375(9) . ?
C7 C8 1.370(9) . ?
C8 C9 1.390(7) . ?
C10 C11 1.391(7) . ?
C10 C15 1.393(6) . ?
C11 C12 1.384(7) . ?
C12 C13 1.367(8) . ?
C13 C14 1.377(8) . ?
C14 C15 1.390(7) . ?
C16 C17 1.377(7) . ?
C16 C21 1.387(7) . ?
C17 C18 1.374(9) . ?
C18 C19 1.354(10) . ?
C19 C20 1.362(8) . ?
C20 C21 1.378(7) . ?
C22 C23 1.385(7) . ?
C22 C27 1.394(7) . ?
C23 C24 1.388(8) . ?
C24 C25 1.366(9) . ?
C25 C26 1.373(9) . ?
C26 C27 1.383(7) . ?
C28 C33 1.378(7) . ?
C28 C29 1.383(7) . ?
C29 C30 1.390(8) . ?
C30 C31 1.349(10) . ?
C31 C32 1.368(11) . ?
C32 C33 1.388(9) . ?
C34 C39 1.376(7) . ?
C34 C35 1.399(8) . ?
C35 C36 1.379(8) . ?
C36 C37 1.385(9) . ?
C37 C38 1.379(10) . ?
C38 C39 1.393(9) . ?
C40 Cl3 1.632(8) 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
P1 Au1 Cl1 178.02(6) . . ?
P2 Au2 Cl2 176.28(5) . . ?
C16 P1 C22 106.2(2) . . ?
C16 P1 C1 103.2(2) . . ?
C22 P1 C1 105.9(2) . . ?
C16 P1 Au1 114.99(15) . . ?
C22 P1 Au1 111.83(15) . . ?
C1 P1 Au1 113.82(15) . . ?
C28 P2 C34 106.8(2) . . ?
C28 P2 C3 105.0(2) . . ?
C34 P2 C3 106.1(2) . . ?
C28 P2 Au2 113.77(17) . . ?
C34 P2 Au2 116.78(16) . . ?
C3 P2 Au2 107.59(15) . . ?
C2 C1 C4 121.0(4) . . ?
C2 C1 P1 118.9(3) . . ?
C4 C1 P1 120.1(3) . . ?
C3 C2 C1 176.7(5) . . ?
C2 C3 C10 125.0(4) . . ?
C2 C3 P2 115.6(4) . . ?
C10 C3 P2 119.3(3) . . ?
C5 C4 C9 118.9(4) . . ?
C5 C4 C1 119.4(4) . . ?
C9 C4 C1 121.6(4) . . ?
C4 C5 C6 120.7(5) . . ?
C7 C6 C5 120.1(6) . . ?
C8 C7 C6 119.9(5) . . ?
C7 C8 C9 120.5(5) . . ?
C4 C9 C8 119.9(5) . . ?
C11 C10 C15 118.2(4) . . ?
C11 C10 C3 120.4(4) . . ?
C15 C10 C3 121.4(4) . . ?
C12 C11 C10 120.7(5) . . ?
C13 C12 C11 120.3(5) . . ?
C12 C13 C14 120.3(5) . . ?
C13 C14 C15 119.7(5) . . ?
C14 C15 C10 120.7(5) . . ?
C17 C16 C21 118.5(5) . . ?
C17 C16 P1 120.0(4) . . ?
C21 C16 P1 121.3(3) . . ?
C18 C17 C16 119.3(5) . . ?
C19 C18 C17 121.9(5) . . ?
C18 C19 C20 119.6(5) . . ?
C19 C20 C21 119.7(5) . . ?
C20 C21 C16 121.0(5) . . ?
C23 C22 C27 119.8(5) . . ?
C23 C22 P1 119.1(4) . . ?
C27 C22 P1 121.1(4) . . ?
C22 C23 C24 119.2(5) . . ?
C25 C24 C23 120.7(6) . . ?
C24 C25 C26 120.5(5) . . ?
C25 C26 C27 119.8(5) . . ?
C26 C27 C22 119.9(5) . . ?
C33 C28 C29 119.7(5) . . ?
C33 C28 P2 122.2(4) . . ?
C29 C28 P2 118.1(4) . . ?
C28 C29 C30 120.2(5) . . ?
C31 C30 C29 119.7(6) . . ?
C30 C31 C32 120.8(6) . . ?
C31 C32 C33 120.5(6) . . ?
C28 C33 C32 119.2(6) . . ?
C39 C34 C35 119.2(5) . . ?
C39 C34 P2 119.6(4) . . ?
C35 C34 P2 121.2(4) . . ?
C36 C35 C34 120.3(5) . . ?
C35 C36 C37 120.0(6) . . ?
C38 C37 C36 120.3(6) . . ?
C37 C38 C39 119.6(6) . . ?
C34 C39 C38 120.7(6) . . ?
Cl4 C40 Cl3 122.2(4) . 2 ?
Cl4 C40 Cl3 122.2(4) . . ?
Cl3 C40 Cl3 115.7(9) 2 . ?

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