# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_ambient_outside_DAC
_database_code_depnum_ccdc_archive 'CCDC 1429742'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#data_ambient_digold
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        '[1,4-C6H4{PPh2(AuCl)}2] '
_chemical_formula_moiety         'C30 H24 Au2 Cl2 P2'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 Au2 Cl2 P2'
_chemical_oxdiff_usercomment     
'block crystal of digold, at ambient pressure and temp outside cell. '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.4201(3)
_cell_length_b                   13.47980(19)
_cell_length_c                   12.0817(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.5369(17)
_cell_angle_gamma                90
_cell_volume                     2769.37(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.5410
_cell_measurement_theta_min      1.9120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.910
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.1296
_exptl_crystal_size_mid          0.0764
_exptl_crystal_size_min          0.0592
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.153
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.9766   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   99.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -       26.9091   77.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00  110.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -       26.9091   77.0000 -120.0000 127

#__ type_ start__ end____ width___ exp.time_
  4 omega  -39.00   50.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -      -28.8622   77.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega  -78.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.9766  -57.0000  -30.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   89.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -       26.9091   57.0000   90.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0027723000
_diffrn_orient_matrix_UB_12      0.0519676000
_diffrn_orient_matrix_UB_13      -0.0091730000
_diffrn_orient_matrix_UB_21      -0.0345279000
_diffrn_orient_matrix_UB_22      0.0012737000
_diffrn_orient_matrix_UB_23      0.0220879000
_diffrn_orient_matrix_UB_31      0.0232463000
_diffrn_orient_matrix_UB_32      0.0081352000
_diffrn_orient_matrix_UB_33      0.0551861000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2641
_reflns_number_total             3078
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+4.7781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C2(H2), C8(H8), C9(H9), C14(H14), C15(H15),
 C11(H11), C10(H10), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.07468(2) 0.73368(2) 0.16360(2) 0.04206(6) Uani 1 1 d . . . . .
P1 P 0.16949(6) 0.64158(8) 0.26808(9) 0.0354(2) Uani 1 1 d . . . . .
C5 C 0.3822(3) 0.5476(4) 0.2192(5) 0.0607(13) Uani 1 1 d . . . . .
H5 H 0.4275 0.5189 0.2623 0.073 Uiso 1 1 calc R . . . .
C7 C 0.1347(2) 0.5220(3) 0.3046(3) 0.0343(8) Uani 1 1 d . . . . .
C6 C 0.3196(2) 0.5696(4) 0.2678(4) 0.0536(12) Uani 1 1 d . . . . .
H6 H 0.3225 0.5546 0.3437 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0855(2) 0.5177(3) 0.3796(4) 0.0468(11) Uani 1 1 d . . . . .
H12 H 0.0723 0.5755 0.4132 0.056 Uiso 1 1 calc R . . . .
C2 C 0.2491(2) 0.6362(3) 0.0923(3) 0.0435(10) Uani 1 1 d . . . . .
H2 H 0.2045 0.6667 0.0495 0.052 Uiso 1 1 calc R . . . .
C8 C 0.1528(2) 0.4356(3) 0.2550(4) 0.0466(10) Uani 1 1 d . . . . .
H8 H 0.1857 0.4377 0.2040 0.056 Uiso 1 1 calc R . . . .
C1 C 0.2525(2) 0.6139(3) 0.2048(3) 0.0374(9) Uani 1 1 d . . . . .
C9 C 0.1225(3) 0.3462(3) 0.2804(4) 0.0551(12) Uani 1 1 d . . . . .
H9 H 0.1347 0.2884 0.2459 0.066 Uiso 1 1 calc R . . . .
Cl1 Cl -0.02240(7) 0.82551(12) 0.05458(12) 0.0759(4) Uani 1 1 d . . . . .
C13 C 0.2133(2) 0.7009(3) 0.4016(3) 0.0339(8) Uani 1 1 d . . . . .
C14 C 0.2457(2) 0.6479(3) 0.4984(3) 0.0402(10) Uani 1 1 d . . . . .
H14 H 0.2425 0.5790 0.4978 0.048 Uiso 1 1 calc R . . . .
C15 C 0.2823(2) 0.6960(3) 0.5954(3) 0.0394(9) Uani 1 1 d . . . . .
H15 H 0.3045 0.6595 0.6597 0.047 Uiso 1 1 calc R . . . .
C11 C 0.0557(3) 0.4276(4) 0.4051(4) 0.0527(12) Uani 1 1 d . . . . .
H11 H 0.0225 0.4251 0.4558 0.063 Uiso 1 1 calc R . . . .
C10 C 0.0747(3) 0.3419(3) 0.3559(4) 0.0526(11) Uani 1 1 d . . . . .
H10 H 0.0551 0.2813 0.3740 0.063 Uiso 1 1 calc R . . . .
C4 C 0.3771(3) 0.5687(3) 0.1056(5) 0.0614(14) Uani 1 1 d . . . . .
H4 H 0.4186 0.5521 0.0719 0.074 Uiso 1 1 calc R . . . .
C3 C 0.3116(3) 0.6136(3) 0.0425(4) 0.0494(11) Uani 1 1 d . . . . .
H3 H 0.3090 0.6289 -0.0332 0.059 Uiso 1 1 calc R . . . .


_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 2.2265(10) . ?
Au1 Cl1 2.2716(12) . ?
P1 C7 1.810(4) . ?
P1 C1 1.814(4) . ?
P1 C13 1.814(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(6) . ?
C5 C4 1.386(7) . ?
C7 C12 1.377(5) . ?
C7 C8 1.377(5) . ?
C6 H6 0.9300 . ?
C6 C1 1.384(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(5) . ?
C2 C3 1.387(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(6) . ?
C13 C14 1.383(5) . ?
C13 C15 1.392(6) 7_566 ?
C14 H14 0.9300 . ?
C14 C15 1.369(5) . ?
C15 C13 1.392(6) 7_566 ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.372(6) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.368(6) . ?
C3 H3 0.9300 . ?

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 178.98(5) . . ?
C7 P1 Au1 112.83(13) . . ?
C7 P1 C1 105.04(17) . . ?
C7 P1 C13 105.94(18) . . ?
C1 P1 Au1 115.90(14) . . ?
C13 P1 Au1 112.06(13) . . ?
C13 P1 C1 104.17(17) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C12 C7 P1 119.2(3) . . ?
C12 C7 C8 119.0(4) . . ?
C8 C7 P1 121.8(3) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C1 120.7(4) . . ?
C1 C6 H6 119.6 . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C6 C1 P1 120.8(3) . . ?
C2 C1 P1 120.1(3) . . ?
C2 C1 C6 119.0(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C14 C13 P1 122.7(3) . . ?
C14 C13 C15 118.9(3) . 7_566 ?
C15 C13 P1 118.3(3) 7_566 . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C15 H15 119.7 7_566 . ?
C14 C15 C13 120.6(4) . 7_566 ?
C14 C15 H15 119.7 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 -69.4(3) . . . . ?
Au1 P1 C7 C8 107.3(3) . . . . ?
Au1 P1 C1 C6 170.7(3) . . . . ?
Au1 P1 C1 C2 -9.8(4) . . . . ?
Au1 P1 C13 C14 150.8(3) . . . . ?
Au1 P1 C13 C15 -32.2(3) . . . 7_566 ?
P1 C7 C12 C11 177.4(4) . . . . ?
P1 C7 C8 C9 -177.0(4) . . . . ?
P1 C13 C14 C15 176.0(3) . . . . ?
C5 C6 C1 P1 179.2(4) . . . . ?
C5 C6 C1 C2 -0.3(7) . . . . ?
C5 C4 C3 C2 -1.4(7) . . . . ?
C7 P1 C1 C6 -64.1(4) . . . . ?
C7 P1 C1 C2 115.4(3) . . . . ?
C7 P1 C13 C14 27.4(3) . . . . ?
C7 P1 C13 C15 -155.7(3) . . . 7_566 ?
C7 C12 C11 C10 0.0(7) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C6 C5 C4 C3 1.9(7) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C12 C11 C10 C9 -0.9(7) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C1 P1 C7 C12 163.5(3) . . . . ?
C1 P1 C7 C8 -19.9(4) . . . . ?
C1 P1 C13 C14 -83.1(3) . . . . ?
C1 P1 C13 C15 93.8(3) . . . 7_566 ?
C1 C2 C3 C4 0.1(6) . . . . ?
C13 P1 C7 C12 53.6(4) . . . . ?
C13 P1 C7 C8 -129.8(3) . . . . ?
C13 P1 C1 C6 47.1(4) . . . . ?
C13 P1 C1 C2 -133.4(3) . . . . ?
C13 C14 C15 C13 0.9(6) . . . 7_566 ?
C15 C13 C14 C15 -0.9(6) 7_566 . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C3 C2 C1 P1 -178.7(3) . . . . ?
C3 C2 C1 C6 0.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
20 0 7 0.0473 19.9685 0.0056 6.9979 -0.1193 -0.5349 0.8504
-14 6 15 0.0287 -13.9869 5.9938 14.9855 0.2128 0.8216 0.5506
15 -6 -14 0.0264 14.9851 -5.9934 -13.9862 -0.2247 -0.8340 -0.4723
-20 0 -7 0.0782 -19.9685 -0.0056 -6.9979 0.1193 0.5349 -0.8504
4 18 -6 0.0362 3.9941 17.9805 -5.9872 0.9782 -0.2473 -0.0913
-4 -18 6 0.0402 -3.9941 -17.9805 5.9872 -0.9782 0.2473 0.0913
20 8 4 0.0395 19.9686 7.9964 4.0035 0.3235 -0.5909 0.7502
-21 -8 -2 0.0722 -20.9680 -7.9962 -2.0056 -0.3390 0.6695 -0.6632
-24 2 4 0.0593 -23.9676 1.9937 3.9919 0.1334 0.9183 -0.3206
-7 18 5 0.0306 -6.9946 17.9804 5.0004 0.9079 0.3749 0.2596
-13 7 -11 0.0669 -12.9779 6.9876 -10.9903 0.4999 0.2142 -0.8514
4 -7 15 0.0568 3.9892 -6.9887 14.9847 -0.5117 0.1843 0.8628
-24 -4 6 0.0545 -23.9675 -3.9995 5.9879 -0.1963 0.9547 -0.2592

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'See reference'
####################################################################### 
# 
# 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_ambient_pressure
_database_code_depnum_ccdc_archive 'CCDC 1429743'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# digold-dichloride-xprep1

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Au2 Cl2 P2'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30H24Au2Cl2P2 '
_chemical_oxdiff_usercomment     'Digold-dichloride Plate crystal amb pressure '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.4151(5)
_cell_length_b                   13.4808(5)
_cell_length_c                   12.0790(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.508(4)
_cell_angle_gamma                90
_cell_volume                     2768.47(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4060
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.8520
_cell_measurement_theta_min      1.9090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_T_max  0.4307
_exptl_absorpt_correction_T_min  0.3911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0483 before and 0.0440 after correction. 
The Ratio of minimum to maximum transmission is 0.9081.
 The λ/2 correction factor is 0.0000.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.446
_diffrn_reflns_Laue_measured_fraction_max 0.404
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10704
_diffrn_reflns_point_group_measured_fraction_full 0.446
_diffrn_reflns_point_group_measured_fraction_max 0.404
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.446
_diffrn_measured_fraction_theta_max 0.404
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -16.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega    8.00   74.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    3.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -5.00   26.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -7.00   62.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    2.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   18.00   70.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00   37.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0149601000
_diffrn_orient_matrix_UB_12      0.0326446000
_diffrn_orient_matrix_UB_13      -0.0363379000
_diffrn_orient_matrix_UB_21      -0.0137786000
_diffrn_orient_matrix_UB_22      -0.0323495000
_diffrn_orient_matrix_UB_23      -0.0463431000
_diffrn_orient_matrix_UB_31      -0.0364107000
_diffrn_orient_matrix_UB_32      0.0256227000
_diffrn_orient_matrix_UB_33      -0.0122972000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1129
_reflns_number_total             1337
_reflns_odcompleteness_completeness 43.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1337
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+10.5748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0460
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C7-C8 = C9-C10 = C11-C12
 1.39 with sigma of 0.02
 C8-C7 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim C12-C7
 with sigma of 0.02
 C15_$1-C13 \\sim C15_$1-C14_$1
 with sigma of 0.02
 C15_$1-C13 \\sim C14-C13
 with sigma of 0.02
 C14-C13 \\sim C15-C14
 with sigma of 0.02
 C3-C2 \\sim C3-C4 \\sim C5-C4 \\sim C6-C5 \\sim C1-C6 \\sim C2-C1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C2(H2), C8(H8), C9(H9), C14(H14), C15(H15),
 C11(H11), C10(H10), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.07462(2) 0.73366(2) 0.16362(3) 0.04166(12) Uani 1 1 d . U . . .
P1 P 0.16945(10) 0.64159(13) 0.26791(17) 0.0356(5) Uani 1 1 d . U . . .
C5 C 0.3822(4) 0.5474(5) 0.2187(7) 0.056(2) Uani 1 1 d D U . . .
H5 H 0.4269 0.5174 0.2617 0.067 Uiso 1 1 calc R . . . .
C7 C 0.1346(4) 0.5223(5) 0.3062(6) 0.0347(16) Uani 1 1 d D U . . .
C6 C 0.3203(4) 0.5700(5) 0.2670(7) 0.052(2) Uani 1 1 d D U . . .
H6 H 0.3236 0.5560 0.3433 0.062 Uiso 1 1 calc R . . . .
C12 C 0.0858(4) 0.5169(5) 0.3787(6) 0.0430(18) Uani 1 1 d D U . . .
H12 H 0.0718 0.5748 0.4114 0.052 Uiso 1 1 calc R . . . .
C2 C 0.2502(4) 0.6351(5) 0.0922(6) 0.0434(18) Uani 1 1 d D U . . .
H2 H 0.2057 0.6656 0.0490 0.052 Uiso 1 1 calc R . . . .
C8 C 0.1528(4) 0.4359(5) 0.2545(7) 0.048(2) Uani 1 1 d D U . . .
H8 H 0.1852 0.4383 0.2026 0.058 Uiso 1 1 calc R . . . .
C1 C 0.2521(4) 0.6137(5) 0.2038(6) 0.0369(16) Uani 1 1 d D U . . .
C9 C 0.1224(4) 0.3466(5) 0.2812(7) 0.052(2) Uani 1 1 d D U . . .
H9 H 0.1347 0.2886 0.2471 0.063 Uiso 1 1 calc R . . . .
Cl1 Cl -0.02240(12) 0.82591(18) 0.0549(2) 0.0750(8) Uani 1 1 d . U . . .
C13 C 0.2136(3) 0.7011(4) 0.4017(6) 0.0321(17) Uani 1 1 d D U . . .
C14 C 0.2463(3) 0.6477(5) 0.4982(5) 0.0389(19) Uani 1 1 d D U . . .
H14 H 0.2439 0.5788 0.4977 0.047 Uiso 1 1 calc R . . . .
C15 C 0.2822(4) 0.6974(5) 0.5949(6) 0.0389(19) Uani 1 1 d D U . . .
H15 H 0.3043 0.6613 0.6596 0.047 Uiso 1 1 calc R . . . .
C11 C 0.0560(4) 0.4275(5) 0.4054(7) 0.053(2) Uani 1 1 d D U . . .
H11 H 0.0232 0.4251 0.4567 0.063 Uiso 1 1 calc R . . . .
C10 C 0.0750(4) 0.3422(5) 0.3562(7) 0.050(2) Uani 1 1 d D U . . .
H10 H 0.0555 0.2815 0.3742 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3781(4) 0.5691(5) 0.1065(7) 0.056(2) Uani 1 1 d D U . . .
H4 H 0.4204 0.5541 0.0739 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3121(4) 0.6129(5) 0.0420(7) 0.051(2) Uani 1 1 d D U . . .
H3 H 0.3092 0.6273 -0.0341 0.061 Uiso 1 1 calc R . . . .


_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 2.2256(16) . ?
Au1 Cl1 2.2725(17) . ?
P1 C7 1.814(7) . ?
P1 C1 1.815(8) . ?
P1 C13 1.819(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(9) . ?
C5 C4 1.373(9) . ?
C7 C12 1.348(8) . ?
C7 C8 1.390(8) . ?
C6 H6 0.9300 . ?
C6 C1 1.396(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.372(8) . ?
C2 C3 1.379(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.352(8) . ?
C13 C14 1.384(7) . ?
C13 C15 1.370(8) 7_566 ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 C13 1.370(8) 7_566 ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.367(9) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.375(8) . ?
C3 H3 0.9300 . ?

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 179.11(8) . . ?
C7 P1 Au1 113.0(2) . . ?
C7 P1 C1 105.4(3) . . ?
C7 P1 C13 105.4(3) . . ?
C1 P1 Au1 115.7(2) . . ?
C1 P1 C13 104.4(3) . . ?
C13 P1 Au1 112.1(2) . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.9(8) . . ?
C4 C5 H5 120.1 . . ?
C12 C7 P1 120.5(5) . . ?
C12 C7 C8 118.9(7) . . ?
C8 C7 P1 120.4(6) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C1 121.1(8) . . ?
C1 C6 H6 119.5 . . ?
C7 C12 H12 119.3 . . ?
C7 C12 C11 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.1(7) . . ?
C3 C2 H2 118.9 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C6 C1 P1 120.9(6) . . ?
C2 C1 P1 121.5(5) . . ?
C2 C1 C6 117.6(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C14 C13 P1 122.5(5) . . ?
C15 C13 P1 118.4(4) 7_566 . ?
C15 C13 C14 119.0(5) 7_566 . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C15 C14 121.6(6) 7_566 . ?
C13 C15 H15 119.2 7_566 . ?
C14 C15 H15 119.2 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(8) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 119.6(7) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(8) . . ?
C3 C4 H4 119.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 -68.2(6) . . . . ?
Au1 P1 C7 C8 106.8(5) . . . . ?
Au1 P1 C1 C6 170.1(5) . . . . ?
Au1 P1 C1 C2 -9.6(6) . . . . ?
Au1 P1 C13 C14 151.1(5) . . . . ?
Au1 P1 C13 C15 -32.0(5) . . . 7_566 ?
P1 C7 C12 C11 177.4(5) . . . . ?
P1 C7 C8 C9 -176.9(5) . . . . ?
P1 C13 C14 C15 176.7(6) . . . . ?
C5 C6 C1 P1 178.9(5) . . . . ?
C5 C6 C1 C2 -1.4(10) . . . . ?
C5 C4 C3 C2 0.4(10) . . . . ?
C7 P1 C1 C6 -64.4(6) . . . . ?
C7 P1 C1 C2 116.0(5) . . . . ?
C7 P1 C13 C14 27.9(7) . . . . ?
C7 P1 C13 C15 -155.2(5) . . . 7_566 ?
C7 C12 C11 C10 -1.2(11) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C6 C5 C4 C3 -0.4(11) . . . . ?
C12 C7 C8 C9 -1.8(10) . . . . ?
C12 C11 C10 C9 -0.4(11) . . . . ?
C8 C7 C12 C11 2.3(10) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C1 P1 C7 C12 164.5(5) . . . . ?
C1 P1 C7 C8 -20.4(6) . . . . ?
C1 P1 C13 C14 -82.9(6) . . . . ?
C1 P1 C13 C15 94.0(5) . . . 7_566 ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C13 P1 C7 C12 54.5(6) . . . . ?
C13 P1 C7 C8 -130.5(5) . . . . ?
C13 P1 C1 C6 46.4(6) . . . . ?
C13 P1 C1 C2 -133.3(5) . . . . ?
C13 C14 C15 C13 0.2(10) . . . 7_566 ?
C15 C13 C14 C15 -0.2(10) 7_566 . . . ?
C4 C5 C6 C1 0.9(11) . . . . ?
C3 C2 C1 P1 -179.0(5) . . . . ?
C3 C2 C1 C6 1.4(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_ambient_pressure 
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.446 Note
RESPONSE: Low completeness due to HP data collection in DAC
;
_vrf_PLAT911_ambient_pressure    
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 1261 Report
RESPONSE: Low completeness due to HP data collection in DAC
;
####################################################################### 
# 
# 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_5-3kbar
_database_code_depnum_ccdc_archive 'CCDC 1429744'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_diau-dicl_1xprepmodel

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Au2 Cl2 P2'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment     'Digolddichloride MeOHEtOH 5 kbar'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.2129(5)
_cell_length_b                   13.3158(5)
_cell_length_c                   11.7900(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.848(4)
_cell_angle_gamma                90
_cell_volume                     2634.65(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.4170
_cell_measurement_theta_min      1.9340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.468
_exptl_absorpt_correction_T_max  0.4308
_exptl_absorpt_correction_T_min  0.3715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0637 before and 0.0550 after correction. 
The Ratio of minimum to maximum transmission is 0.8623. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.484
_diffrn_reflns_Laue_measured_fraction_max 0.432
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10849
_diffrn_reflns_point_group_measured_fraction_full 0.484
_diffrn_reflns_point_group_measured_fraction_max 0.432
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.484
_diffrn_measured_fraction_theta_max 0.432
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 65

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -5.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -6.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0146999000
_diffrn_orient_matrix_UB_12      0.0331108000
_diffrn_orient_matrix_UB_13      0.0374747000
_diffrn_orient_matrix_UB_21      0.0142240000
_diffrn_orient_matrix_UB_22      -0.0328162000
_diffrn_orient_matrix_UB_23      0.0474601000
_diffrn_orient_matrix_UB_31      0.0369745000
_diffrn_orient_matrix_UB_32      0.0257834000
_diffrn_orient_matrix_UB_33      0.0123250000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1120
_reflns_number_total             1374
_reflns_odcompleteness_completeness 46.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+18.4674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0545
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14-C13 \\sim C15-C14
 with sigma of 0.02
 C15-C14 \\sim C15-C13_$1
 with sigma of 0.02
 C15-C13_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
 C8-C7 \\sim C9-C8 \\sim C9-C10 \\sim C11-C10 \\sim C12-C11 \\sim C7-C12
 with sigma of 0.02
 C6-C5 \\sim C5-C4 \\sim C4-C3 \\sim C3-C2 \\sim C2-C1 \\sim C6-C1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C2(H2), C8(H8), C9(H9), C14(H14), C15(H15),
 C11(H11), C10(H10), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.92860(2) 0.26654(2) 0.84248(3) 0.03599(14) Uani 1 1 d . U . . .
P1 P 0.83176(12) 0.36009(16) 0.7373(2) 0.0302(6) Uani 1 1 d . U . . .
C5 C 0.6160(5) 0.4568(7) 0.7827(9) 0.049(3) Uani 1 1 d D U . . .
H5 H 0.5711 0.4880 0.7381 0.058 Uiso 1 1 calc R . . . .
C7 C 0.8668(4) 0.4814(6) 0.6978(7) 0.0294(18) Uani 1 1 d D U . . .
C6 C 0.6795(4) 0.4340(6) 0.7349(8) 0.042(2) Uani 1 1 d D U . . .
H6 H 0.6770 0.4492 0.6572 0.050 Uiso 1 1 calc R . . . .
C12 C 0.9159(5) 0.4860(6) 0.6223(8) 0.035(2) Uani 1 1 d D U . . .
H12 H 0.9295 0.4274 0.5885 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7490(5) 0.3653(6) 0.9152(7) 0.034(2) Uani 1 1 d D U . . .
H2 H 0.7937 0.3339 0.9600 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8480(5) 0.5684(6) 0.7520(8) 0.038(2) Uani 1 1 d D U . . .
H8 H 0.8159 0.5655 0.8057 0.045 Uiso 1 1 calc R . . . .
C1 C 0.7479(4) 0.3885(6) 0.8007(7) 0.0295(18) Uani 1 1 d D U . . .
C9 C 0.8783(5) 0.6592(6) 0.7238(8) 0.044(2) Uani 1 1 d D U . . .
H9 H 0.8659 0.7179 0.7586 0.053 Uiso 1 1 calc R . . . .
Cl1 Cl 1.02817(14) 0.1728(2) 0.9513(3) 0.0634(9) Uani 1 1 d . U . . .
C13 C 0.7874(4) 0.2991(5) 0.6011(7) 0.0288(19) Uani 1 1 d D U . . .
C14 C 0.7544(4) 0.3529(6) 0.5019(7) 0.033(2) Uani 1 1 d D U . . .
H14 H 0.7571 0.4226 0.5030 0.039 Uiso 1 1 calc R . . . .
C15 C 0.7176(4) 0.3041(5) 0.4019(8) 0.033(2) Uani 1 1 d D U . . .
H15 H 0.6959 0.3410 0.3355 0.039 Uiso 1 1 calc R . . . .
C11 C 0.9457(5) 0.5766(6) 0.5956(8) 0.045(2) Uani 1 1 d D U . . .
H11 H 0.9790 0.5790 0.5434 0.054 Uiso 1 1 calc R . . . .
C10 C 0.9262(5) 0.6638(7) 0.6456(8) 0.040(2) Uani 1 1 d D U . . .
H10 H 0.9455 0.7253 0.6264 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6195(5) 0.4329(7) 0.8977(9) 0.050(3) Uani 1 1 d D U . . .
H4 H 0.5764 0.4478 0.9303 0.059 Uiso 1 1 calc R . . . .
C3 C 0.6859(4) 0.3872(6) 0.9647(8) 0.036(2) Uani 1 1 d D U . . .
H3 H 0.6880 0.3716 1.0422 0.043 Uiso 1 1 calc R . . . .


_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 2.225(2) . ?
Au1 Cl1 2.273(2) . ?
P1 C7 1.820(9) . ?
P1 C1 1.808(9) . ?
P1 C13 1.810(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(10) . ?
C5 C4 1.381(10) . ?
C7 C12 1.358(9) . ?
C7 C8 1.395(9) . ?
C6 H6 0.9300 . ?
C6 C1 1.395(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(10) . ?
C2 H2 0.9300 . ?
C2 C1 1.380(9) . ?
C2 C3 1.374(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(10) . ?
C13 C14 1.382(8) . ?
C13 C15 1.376(8) 7_656 ?
C14 H14 0.9300 . ?
C14 C15 1.372(9) . ?
C15 C13 1.376(8) 7_656 ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.377(10) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.379(9) . ?
C3 H3 0.9300 . ?

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 179.26(10) . . ?
C7 P1 Au1 112.9(2) . . ?
C1 P1 Au1 117.1(3) . . ?
C1 P1 C7 105.1(4) . . ?
C1 P1 C13 104.0(4) . . ?
C13 P1 Au1 111.0(2) . . ?
C13 P1 C7 105.7(4) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.2(9) . . ?
C4 C5 H5 120.4 . . ?
C12 C7 P1 119.8(6) . . ?
C12 C7 C8 120.2(8) . . ?
C8 C7 P1 119.7(7) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C1 121.2(9) . . ?
C1 C6 H6 119.4 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.5(8) . . ?
C11 C12 H12 119.7 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C3 C2 C1 121.8(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.5(9) . . ?
C9 C8 H8 120.8 . . ?
C6 C1 P1 120.9(7) . . ?
C2 C1 P1 121.2(6) . . ?
C2 C1 C6 117.9(8) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C14 C13 P1 122.1(6) . . ?
C15 C13 P1 118.9(6) 7_656 . ?
C15 C13 C14 119.0(7) 7_656 . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C15 H15 119.7 7_656 . ?
C14 C15 C13 120.6(7) . 7_656 ?
C14 C15 H15 119.7 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.2(10) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 119.4(8) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 120.9(10) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 C4 118.9(9) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 67.8(6) . . . . ?
Au1 P1 C7 C8 -107.3(6) . . . . ?
Au1 P1 C1 C6 -170.7(6) . . . . ?
Au1 P1 C1 C2 8.8(7) . . . . ?
Au1 P1 C13 C14 -150.4(6) . . . . ?
Au1 P1 C13 C15 33.3(7) . . . 7_656 ?
P1 C7 C12 C11 -177.2(6) . . . . ?
P1 C7 C8 C9 177.3(6) . . . . ?
P1 C13 C14 C15 -176.6(7) . . . . ?
C5 C6 C1 P1 -179.3(6) . . . . ?
C5 C6 C1 C2 1.2(12) . . . . ?
C5 C4 C3 C2 -0.3(13) . . . . ?
C7 P1 C1 C6 63.1(7) . . . . ?
C7 P1 C1 C2 -117.4(6) . . . . ?
C7 P1 C13 C14 -27.6(8) . . . . ?
C7 P1 C13 C15 156.1(6) . . . 7_656 ?
C7 C12 C11 C10 0.4(12) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C6 C5 C4 C3 0.4(13) . . . . ?
C12 C7 C8 C9 2.2(12) . . . . ?
C12 C11 C10 C9 1.2(13) . . . . ?
C8 C7 C12 C11 -2.1(12) . . . . ?
C8 C9 C10 C11 -1.0(12) . . . . ?
C1 P1 C7 C12 -163.4(6) . . . . ?
C1 P1 C7 C8 21.5(7) . . . . ?
C1 P1 C13 C14 82.8(8) . . . . ?
C1 P1 C13 C15 -93.4(7) . . . 7_656 ?
C1 C2 C3 C4 0.6(11) . . . . ?
C13 P1 C7 C12 -53.8(7) . . . . ?
C13 P1 C7 C8 131.2(6) . . . . ?
C13 P1 C1 C6 -47.8(7) . . . . ?
C13 P1 C1 C2 131.7(6) . . . . ?
C13 C14 C15 C13 0.4(13) . . . 7_656 ?
C15 C13 C14 C15 -0.4(13) 7_656 . . . ?
C4 C5 C6 C1 -0.9(13) . . . . ?
C3 C2 C1 P1 179.4(6) . . . . ?
C3 C2 C1 C6 -1.1(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_5.3kbar        
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.484 Note
RESPONSE: Low completeness due to high pressure data collection in 
diamond anvil cell
;
_vrf_PLAT911_5.3kbar             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 1132 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_10-2kbar
_database_code_depnum_ccdc_archive 'CCDC 1429745'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-3-sad-xprep-model

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Au2 Cl2 P2'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 Au2 P2 Cl2'
_chemical_oxdiff_usercomment     
'digold-dichloride-PTM MeOH/EtOH-starting pressure 9.5'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.0509(5)
_cell_length_b                   13.1824(5)
_cell_length_c                   11.5790(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.183(4)
_cell_angle_gamma                90
_cell_volume                     2534.04(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.8050
_cell_measurement_theta_min      1.9550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.923
_exptl_absorpt_correction_T_max  0.4307
_exptl_absorpt_correction_T_min  0.3719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0634 before and 0.0556 after correction. 
The Ratio of minimum to maximum transmission is 0.8635. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.465
_diffrn_reflns_Laue_measured_fraction_max 0.421
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9794
_diffrn_reflns_point_group_measured_fraction_full 0.465
_diffrn_reflns_point_group_measured_fraction_max 0.421
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.835
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.465
_diffrn_measured_fraction_theta_max 0.421
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -11.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -5.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -6.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   18.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0146358000
_diffrn_orient_matrix_UB_12      0.0333380000
_diffrn_orient_matrix_UB_13      0.0383641000
_diffrn_orient_matrix_UB_21      0.0144878000
_diffrn_orient_matrix_UB_22      -0.0333238000
_diffrn_orient_matrix_UB_23      0.0482298000
_diffrn_orient_matrix_UB_31      0.0374366000
_diffrn_orient_matrix_UB_32      0.0259250000
_diffrn_orient_matrix_UB_33      0.0126824000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1068
_reflns_number_total             1266
_reflns_odcompleteness_completeness 44.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+11.2512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0510
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C1 \\sim C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C6-C1
 with sigma of 0.02
 C8-C7 \\sim C9-C8 \\sim C9-C10 \\sim C11-C10 \\sim C12-C11 \\sim C7-C12
 with sigma of 0.02
 C14-C13 \\sim C15-C14
 with sigma of 0.02
 C15-C14 \\sim C15-C13_$1
 with sigma of 0.02
 C15-C13_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C2(H2), C8(H8), C9(H9), C14(H14), C15(H15),
 C11(H11), C10(H10), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.93141(2) 0.26659(2) 0.84682(3) 0.03129(12) Uani 1 1 d . U . . .
P1 P 0.83297(11) 0.36170(15) 0.74120(19) 0.0261(5) Uani 1 1 d . U . . .
C5 C 0.6149(4) 0.4592(6) 0.7844(8) 0.040(2) Uani 1 1 d D U . . .
H5 H 0.5698 0.4911 0.7385 0.048 Uiso 1 1 calc R . . . .
C7 C 0.8681(4) 0.4837(5) 0.7008(7) 0.0266(17) Uani 1 1 d D U . . .
C6 C 0.6793(4) 0.4362(6) 0.7374(8) 0.034(2) Uani 1 1 d D U . . .
H6 H 0.6769 0.4516 0.6583 0.041 Uiso 1 1 calc R . . . .
C12 C 0.9169(4) 0.4875(6) 0.6236(7) 0.0302(18) Uani 1 1 d D U . . .
H12 H 0.9304 0.4280 0.5895 0.036 Uiso 1 1 calc R . . . .
C2 C 0.7484(4) 0.3649(5) 0.9210(7) 0.0293(17) Uani 1 1 d D U . . .
H2 H 0.7932 0.3326 0.9674 0.035 Uiso 1 1 calc R . . . .
C8 C 0.8492(4) 0.5719(5) 0.7546(7) 0.032(2) Uani 1 1 d D U . . .
H8 H 0.8168 0.5691 0.8092 0.039 Uiso 1 1 calc R . . . .
C1 C 0.7490(4) 0.3901(5) 0.8053(7) 0.0269(16) Uani 1 1 d D U . . .
C9 C 0.8791(4) 0.6636(6) 0.7261(8) 0.037(2) Uani 1 1 d D U . . .
H9 H 0.8661 0.7232 0.7605 0.044 Uiso 1 1 calc R . . . .
Cl1 Cl 1.03282(13) 0.17153(18) 0.9561(2) 0.0545(7) Uani 1 1 d . U . . .
C13 C 0.7880(4) 0.3003(5) 0.6020(7) 0.0242(17) Uani 1 1 d D U . . .
C14 C 0.7543(4) 0.3543(6) 0.5011(6) 0.0293(19) Uani 1 1 d D U . . .
H14 H 0.7565 0.4248 0.5019 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7170(4) 0.3038(5) 0.3985(7) 0.0291(19) Uani 1 1 d D U . . .
H15 H 0.6953 0.3403 0.3299 0.035 Uiso 1 1 calc R . . . .
C11 C 0.9466(5) 0.5789(6) 0.5955(8) 0.040(2) Uani 1 1 d D U . . .
H11 H 0.9795 0.5815 0.5415 0.048 Uiso 1 1 calc R . . . .
C10 C 0.9276(4) 0.6665(6) 0.6473(7) 0.0351(19) Uani 1 1 d D U . . .
H10 H 0.9479 0.7283 0.6285 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6177(5) 0.4343(6) 0.9008(8) 0.040(2) Uani 1 1 d D U . . .
H4 H 0.5744 0.4503 0.9338 0.048 Uiso 1 1 calc R . . . .
C3 C 0.6845(4) 0.3856(5) 0.9695(7) 0.0303(18) Uani 1 1 d D U . . .
H3 H 0.6856 0.3674 1.0474 0.036 Uiso 1 1 calc R . . . .


_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 2.2245(18) . ?
Au1 Cl1 2.2724(19) . ?
P1 C7 1.814(8) . ?
P1 C1 1.796(8) . ?
P1 C13 1.810(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(9) . ?
C5 C4 1.377(9) . ?
C7 C12 1.353(9) . ?
C7 C8 1.391(9) . ?
C6 H6 0.9300 . ?
C6 C1 1.405(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.383(9) . ?
C2 C3 1.363(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(9) . ?
C13 C14 1.377(8) . ?
C13 C15 1.375(8) 7_656 ?
C14 H14 0.9300 . ?
C14 C15 1.383(8) . ?
C15 C13 1.375(8) 7_656 ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.374(10) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.389(8) . ?
C3 H3 0.9300 . ?

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 179.15(8) . . ?
C7 P1 Au1 112.9(2) . . ?
C1 P1 Au1 117.6(2) . . ?
C1 P1 C7 105.3(3) . . ?
C1 P1 C13 104.2(3) . . ?
C13 P1 Au1 110.5(2) . . ?
C13 P1 C7 105.3(3) . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.0(8) . . ?
C4 C5 H5 120.5 . . ?
C12 C7 P1 119.5(5) . . ?
C12 C7 C8 120.3(7) . . ?
C8 C7 P1 120.1(7) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C1 121.9(8) . . ?
C1 C6 H6 119.1 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.3(7) . . ?
C11 C12 H12 119.9 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C3 C2 C1 122.2(7) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C6 C1 P1 120.8(6) . . ?
C2 C1 P1 122.2(5) . . ?
C2 C1 C6 117.0(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C14 C13 P1 122.3(5) . . ?
C15 C13 P1 117.6(5) 7_656 . ?
C15 C13 C14 119.9(6) 7_656 . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 120.0 . . ?
C13 C15 C14 120.0(6) 7_656 . ?
C13 C15 H15 120.0 7_656 . ?
C14 C15 H15 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(9) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 120.6(8) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.8(8) . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 119.1(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 67.4(6) . . . . ?
Au1 P1 C7 C8 -108.5(5) . . . . ?
Au1 P1 C1 C6 -170.2(5) . . . . ?
Au1 P1 C1 C2 7.5(7) . . . . ?
Au1 P1 C13 C14 -150.2(6) . . . . ?
Au1 P1 C13 C15 34.4(6) . . . 7_656 ?
P1 C7 C12 C11 -177.5(6) . . . . ?
P1 C7 C8 C9 177.5(5) . . . . ?
P1 C13 C14 C15 -176.7(6) . . . . ?
C5 C6 C1 P1 -179.6(6) . . . . ?
C5 C6 C1 C2 2.6(10) . . . . ?
C5 C4 C3 C2 1.6(11) . . . . ?
C7 P1 C1 C6 63.1(7) . . . . ?
C7 P1 C1 C2 -119.2(6) . . . . ?
C7 P1 C13 C14 -28.0(7) . . . . ?
C7 P1 C13 C15 156.6(6) . . . 7_656 ?
C7 C12 C11 C10 0.9(11) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
C6 C5 C4 C3 -0.7(11) . . . . ?
C12 C7 C8 C9 1.7(11) . . . . ?
C12 C11 C10 C9 -0.3(12) . . . . ?
C8 C7 C12 C11 -1.6(10) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
C1 P1 C7 C12 -163.0(5) . . . . ?
C1 P1 C7 C8 21.0(6) . . . . ?
C1 P1 C13 C14 82.5(7) . . . . ?
C1 P1 C13 C15 -92.8(6) . . . 7_656 ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C13 P1 C7 C12 -53.3(6) . . . . ?
C13 P1 C7 C8 130.8(6) . . . . ?
C13 P1 C1 C6 -47.5(7) . . . . ?
C13 P1 C1 C2 130.2(6) . . . . ?
C13 C14 C15 C13 1.4(12) . . . 7_656 ?
C15 C13 C14 C15 -1.4(12) 7_656 . . . ?
C4 C5 C6 C1 -1.5(11) . . . . ?
C3 C2 C1 P1 -179.5(5) . . . . ?
C3 C2 C1 C6 -1.7(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_10.2kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.465 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_10.2kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.77 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT911_10.2kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 1160 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_19-6kbar
_database_code_depnum_ccdc_archive 'CCDC 1429746'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 3
# data_neda_crystal2x-model

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Au2 Cl2 P2'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 Au2 Cl1 P2'
_chemical_oxdiff_usercomment     
"Second block shaped crystal of Neda's, in 4:1 MeOH/EtOH, Ps = 18.8 kbar"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8213(16)
_cell_length_b                   13.0052(17)
_cell_length_c                   11.2967(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.502(12)
_cell_angle_gamma                90
_cell_volume                     2403.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1146
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.0930
_cell_measurement_theta_min      1.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.574
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0873 before and 0.0741 after correction. 
The Ratio of minimum to maximum transmission is 0.8753. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 0.459
_diffrn_reflns_Laue_measured_fraction_max 0.413
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9341
_diffrn_reflns_point_group_measured_fraction_full 0.459
_diffrn_reflns_point_group_measured_fraction_max 0.413
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.970
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.459
_diffrn_measured_fraction_theta_max 0.413
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -13.00   15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -5.00   27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -4.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 63

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    3.00   37.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 34
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0144906000
_diffrn_orient_matrix_UB_12      0.0342448000
_diffrn_orient_matrix_UB_13      -0.0390785000
_diffrn_orient_matrix_UB_21      0.0344296000
_diffrn_orient_matrix_UB_22      0.0117134000
_diffrn_orient_matrix_UB_23      0.0476847000
_diffrn_orient_matrix_UB_31      0.0220503000
_diffrn_orient_matrix_UB_32      -0.0407941000
_diffrn_orient_matrix_UB_33      -0.0191488000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                735
_reflns_number_total             1195
_reflns_odcompleteness_completeness 44.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+26.5678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0957
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C15-C13_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
 C2_$1-C3_$1 \\sim C4_$1-C5_$1 \\sim C6_$1-C1_$1 \\sim C6-C5 \\sim C4-C3 \\sim
C2-C1
 with sigma of 0.02
 C12_$1-C11_$1 \\sim C10_$1-C9_$1 \\sim C8_$1-C7_$1 \\sim C7-C8 \\sim C9-C10
\\sim C11-C12
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C2(H2), C8(H8), C9(H9), C14(H14), C15(H15),
 C11(H11), C10(H10), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.93538(4) 0.26643(6) 0.85164(8) 0.0328(3) Uani 1 1 d . U . . .
P1 P 0.8348(3) 0.3641(4) 0.7462(5) 0.0280(14) Uani 1 1 d . U . . .
C5 C 0.6141(11) 0.4601(14) 0.7858(17) 0.039(5) Uani 1 1 d D U . . .
H5 H 0.5678 0.4907 0.7373 0.047 Uiso 1 1 calc R . . . .
C7 C 0.8687(10) 0.4867(13) 0.7055(17) 0.024(4) Uani 1 1 d D U . . .
C6 C 0.6798(9) 0.4402(14) 0.7365(18) 0.036(5) Uani 1 1 d D U . . .
H6 H 0.6782 0.4575 0.6561 0.044 Uiso 1 1 calc R . . . .
C12 C 0.9176(10) 0.4910(14) 0.6236(18) 0.031(4) Uani 1 1 d D U . . .
H12 H 0.9297 0.4311 0.5865 0.038 Uiso 1 1 calc R . . . .
C2 C 0.7480(10) 0.3669(13) 0.9276(16) 0.029(4) Uani 1 1 d D U . . .
H2 H 0.7936 0.3352 0.9764 0.034 Uiso 1 1 calc R . . . .
C8 C 0.8484(10) 0.5764(13) 0.7577(17) 0.028(4) Uani 1 1 d D U . . .
H8 H 0.8139 0.5746 0.8111 0.033 Uiso 1 1 calc R . . . .
C1 C 0.7488(10) 0.3934(13) 0.8090(16) 0.029(4) Uani 1 1 d D U . . .
C9 C 0.8799(10) 0.6678(15) 0.7295(17) 0.031(4) Uani 1 1 d D U . . .
H9 H 0.8676 0.7277 0.7664 0.037 Uiso 1 1 calc R . . . .
Cl1 Cl 1.0389(3) 0.1695(4) 0.9632(5) 0.0513(18) Uani 1 1 d . U . . .
C13 C 0.7889(10) 0.3000(13) 0.6050(17) 0.025(4) Uani 1 1 d D U . . .
C14 C 0.7554(9) 0.3544(13) 0.5002(17) 0.022(4) Uani 1 1 d D U . . .
H14 H 0.7587 0.4258 0.5009 0.027 Uiso 1 1 calc R . . . .
C15 C 0.7177(10) 0.3053(13) 0.3966(18) 0.029(5) Uani 1 1 d D U . . .
H15 H 0.6964 0.3429 0.3263 0.035 Uiso 1 1 calc R . . . .
C11 C 0.9487(10) 0.5840(14) 0.5960(18) 0.034(5) Uani 1 1 d D U . . .
H11 H 0.9829 0.5862 0.5423 0.041 Uiso 1 1 calc R . . . .
C10 C 0.9290(10) 0.6736(15) 0.6483(17) 0.032(5) Uani 1 1 d D U . . .
H10 H 0.9486 0.7367 0.6288 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6145(10) 0.4365(13) 0.9048(17) 0.039(6) Uani 1 1 d D U . . .
H4 H 0.5705 0.4540 0.9374 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6815(9) 0.3865(13) 0.9745(17) 0.030(5) Uiso 1 1 d D U . . .
H3 H 0.6815 0.3660 1.0534 0.036 Uiso 1 1 calc R . . . .


_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 2.225(5) . ?
Au1 Cl1 2.278(5) . ?
P1 C7 1.79(2) . ?
P1 C1 1.794(19) . ?
P1 C13 1.806(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(14) . ?
C5 C4 1.377(14) . ?
C7 C12 1.38(2) . ?
C7 C8 1.385(16) . ?
C6 H6 0.9300 . ?
C6 C1 1.395(13) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(16) . ?
C2 H2 0.9300 . ?
C2 C1 1.387(14) . ?
C2 C3 1.368(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.37(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(16) . ?
C13 C14 1.381(16) . ?
C13 C15 1.373(16) 7_656 ?
C14 H14 0.9300 . ?
C14 C15 1.35(2) . ?
C15 C13 1.373(16) 7_656 ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.38(3) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.377(13) . ?
C3 H3 0.9300 . ?

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 178.6(2) . . ?
C7 P1 Au1 113.4(5) . . ?
C7 P1 C1 104.3(8) . . ?
C7 P1 C13 106.3(8) . . ?
C1 P1 Au1 119.5(6) . . ?
C1 P1 C13 103.3(8) . . ?
C13 P1 Au1 108.9(6) . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122(2) . . ?
C4 C5 H5 118.9 . . ?
C12 C7 P1 119.1(12) . . ?
C12 C7 C8 120(2) . . ?
C8 C7 P1 121.1(18) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C1 118.9(19) . . ?
C1 C6 H6 120.6 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120(2) . . ?
C11 C12 H12 119.9 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.4(17) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.5 . . ?
C6 C1 P1 119.9(14) . . ?
C2 C1 P1 121.3(12) . . ?
C2 C1 C6 118.7(17) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(19) . . ?
C10 C9 H9 119.0 . . ?
C14 C13 P1 121.7(14) . . ?
C15 C13 P1 119.2(13) 7_656 . ?
C15 C13 C14 119.0(16) 7_656 . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C15 H15 120.0 7_656 . ?
C14 C15 C13 120.1(16) . 7_656 ?
C14 C15 H15 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120(2) . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C11 118.8(19) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.7(19) . . ?
C3 C4 H4 120.6 . . ?
C2 C3 C4 120.0(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 67.4(15) . . . . ?
Au1 P1 C7 C8 -110.9(13) . . . . ?
Au1 P1 C1 C6 -169.7(12) . . . . ?
Au1 P1 C1 C2 7.8(16) . . . . ?
Au1 P1 C13 C14 -148.7(14) . . . . ?
Au1 P1 C13 C15 35.7(15) . . . 7_656 ?
P1 C7 C12 C11 -176.1(13) . . . . ?
P1 C7 C8 C9 176.0(12) . . . . ?
P1 C13 C14 C15 -176.8(15) . . . . ?
C5 C6 C1 P1 178.8(13) . . . . ?
C5 C6 C1 C2 1(2) . . . . ?
C5 C4 C3 C2 4(3) . . . . ?
C7 P1 C1 C6 62.3(16) . . . . ?
C7 P1 C1 C2 -120.2(14) . . . . ?
C7 P1 C13 C14 -26.1(18) . . . . ?
C7 P1 C13 C15 158.2(14) . . . 7_656 ?
C7 C12 C11 C10 -2(3) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C6 C5 C4 C3 -3(3) . . . . ?
C12 C7 C8 C9 -2(3) . . . . ?
C12 C11 C10 C9 2(3) . . . . ?
C8 C7 C12 C11 2(3) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C1 P1 C7 C12 -161.0(13) . . . . ?
C1 P1 C7 C8 20.8(15) . . . . ?
C1 P1 C13 C14 83.3(17) . . . . ?
C1 P1 C13 C15 -92.3(15) . . . 7_656 ?
C1 C2 C3 C4 -2(3) . . . . ?
C13 P1 C7 C12 -52.3(15) . . . . ?
C13 P1 C7 C8 129.5(14) . . . . ?
C13 P1 C1 C6 -48.7(16) . . . . ?
C13 P1 C1 C2 128.8(14) . . . . ?
C13 C14 C15 C13 1(3) . . . 7_656 ?
C15 C13 C14 C15 -1(3) 7_656 . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C3 C2 C1 P1 -178.0(13) . . . . ?
C3 C2 C1 C6 -1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_19.6kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.459 Note
RESPONSE: Low completeness due to high pressure data collection in 
diamond anvil cell
;
_vrf_PLAT088_19.6kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.56 Note
RESPONSE: Low completeness due to high pressure data collection in 
diamond anvil cell
;
_vrf_PLAT201_19.6kbar            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT342_19.6kbar            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0260 Ang.
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT911_19.6kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 1077 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_30-1kbar
_database_code_depnum_ccdc_archive 'CCDC 1429747'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-4-sad-xprep-model

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Au2 Cl2 P2'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment     
'digold-dichloride-PMT MeOH/EtOH-starting pressure 29 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.6333(6)
_cell_length_b                   12.8767(6)
_cell_length_c                   11.1124(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.804(5)
_cell_angle_gamma                90
_cell_volume                     2311.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.9090
_cell_measurement_theta_min      2.0030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.072
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0634 before and 0.0544 after correction. 
The Ratio of minimum to maximum transmission is 0.8908. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.484
_diffrn_reflns_Laue_measured_fraction_max 0.447
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9473
_diffrn_reflns_point_group_measured_fraction_full 0.484
_diffrn_reflns_point_group_measured_fraction_max 0.447
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.760
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.484
_diffrn_measured_fraction_theta_max 0.447
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega    8.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -14.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   -6.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -7.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    3.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 34
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0148578000
_diffrn_orient_matrix_UB_12      0.0331679000
_diffrn_orient_matrix_UB_13      -0.0409577000
_diffrn_orient_matrix_UB_21      -0.0151425000
_diffrn_orient_matrix_UB_22      -0.0350239000
_diffrn_orient_matrix_UB_23      -0.0494371000
_diffrn_orient_matrix_UB_31      -0.0384197000
_diffrn_orient_matrix_UB_32      0.0265916000
_diffrn_orient_matrix_UB_33      -0.0142004000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1073
_reflns_number_total             1220
_reflns_odcompleteness_completeness 47.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+9.3817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0497
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14-C13 = C15-C14
 1.39 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C6-C1
 with sigma of 0.02
 C7-C12 \\sim C8-C7 \\sim C9-C8 \\sim C9-C10 \\sim C11-C10 \\sim C12-C11
 with sigma of 0.02
 C14-C13 \\sim C15-C14
 with sigma of 0.02
 C15-C14 \\sim C15-C13_$1
 with sigma of 0.02
 C15-C13_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C2(H2), C8(H8), C9(H9), C14(H14), C15(H15),
 C11(H11), C10(H10), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.93856(2) 0.26630(2) 0.85439(3) 0.02574(12) Uani 1 1 d . . . . .
P1 P 0.83613(11) 0.36458(14) 0.74908(18) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.6129(4) 0.4638(5) 0.7843(8) 0.029(2) Uani 1 1 d D . . . .
H5 H 0.5671 0.4965 0.7341 0.035 Uiso 1 1 calc R . . . .
C7 C 0.8698(4) 0.4893(5) 0.7066(7) 0.022(2) Uani 1 1 d D . . . .
C6 C 0.6802(4) 0.4427(5) 0.7402(7) 0.023(2) Uani 1 1 d D . . . .
H6 H 0.6803 0.4610 0.6593 0.028 Uiso 1 1 calc R . . . .
C12 C 0.9194(4) 0.4940(5) 0.6255(7) 0.024(2) Uani 1 1 d D . . . .
H12 H 0.9332 0.4331 0.5901 0.029 Uiso 1 1 calc R . . . .
C2 C 0.7479(4) 0.3656(5) 0.9337(6) 0.024(2) Uani 1 1 d D . . . .
H2 H 0.7933 0.3322 0.9837 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8499(4) 0.5790(5) 0.7610(7) 0.031(3) Uani 1 1 d D . . . .
H8 H 0.8169 0.5765 0.8177 0.037 Uiso 1 1 calc R . . . .
C1 C 0.7496(4) 0.3936(5) 0.8146(7) 0.022(2) Uani 1 1 d D . . . .
C9 C 0.8803(4) 0.6731(6) 0.7296(7) 0.028(2) Uani 1 1 d D . . . .
H9 H 0.8662 0.7343 0.7641 0.033 Uiso 1 1 calc R . . . .
Cl1 Cl 1.04315(12) 0.16808(15) 0.9668(2) 0.0401(6) Uani 1 1 d . . . . .
C13 C 0.7888(4) 0.3024(5) 0.6056(6) 0.0204(18) Uani 1 1 d D . . . .
C14 C 0.7555(4) 0.3566(5) 0.4989(6) 0.027(2) Uani 1 1 d D . . . .
H14 H 0.7594 0.4286 0.4976 0.032 Uiso 1 1 calc R . . . .
C15 C 0.7163(4) 0.3034(5) 0.3943(7) 0.029(2) Uani 1 1 d D . . . .
H15 H 0.6930 0.3399 0.3223 0.034 Uiso 1 1 calc R . . . .
C11 C 0.9497(4) 0.5874(5) 0.5949(7) 0.027(2) Uani 1 1 d D . . . .
H11 H 0.9828 0.5897 0.5383 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9305(4) 0.6771(6) 0.6487(7) 0.031(3) Uani 1 1 d D . . . .
H10 H 0.9517 0.7403 0.6302 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6128(4) 0.4366(5) 0.9044(8) 0.035(2) Uani 1 1 d D . . . .
H4 H 0.5671 0.4519 0.9359 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6811(4) 0.3863(5) 0.9786(7) 0.027(2) Uani 1 1 d D . . . .
H3 H 0.6806 0.3669 1.0591 0.032 Uiso 1 1 calc R . . . .


_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 2.2186(16) . ?
Au1 Cl1 2.2691(17) . ?
P1 C7 1.800(8) . ?
P1 C1 1.800(8) . ?
P1 C13 1.790(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.352(9) . ?
C5 C4 1.381(9) . ?
C7 C12 1.361(9) . ?
C7 C8 1.380(9) . ?
C6 H6 0.9300 . ?
C6 C1 1.401(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.378(8) . ?
C2 C3 1.349(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(9) . ?
C13 C14 1.373(7) . ?
C13 C15 1.365(8) 7_656 ?
C14 H14 0.9300 . ?
C14 C15 1.372(7) . ?
C15 C13 1.365(8) 7_656 ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.372(9) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.394(8) . ?
C3 H3 0.9300 . ?

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 178.48(8) . . ?
C7 P1 Au1 113.5(2) . . ?
C1 P1 Au1 119.5(2) . . ?
C1 P1 C7 104.5(3) . . ?
C13 P1 Au1 109.5(2) . . ?
C13 P1 C7 105.3(3) . . ?
C13 P1 C1 103.3(3) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C12 C7 P1 119.3(5) . . ?
C12 C7 C8 119.9(7) . . ?
C8 C7 P1 120.7(7) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C1 120.9(7) . . ?
C1 C6 H6 119.5 . . ?
C7 C12 H12 119.4 . . ?
C7 C12 C11 121.2(7) . . ?
C11 C12 H12 119.4 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(7) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
C6 C1 P1 118.7(6) . . ?
C2 C1 P1 122.4(5) . . ?
C2 C1 C6 118.8(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(7) . . ?
C10 C9 H9 119.5 . . ?
C14 C13 P1 122.9(5) . . ?
C15 C13 P1 117.4(5) 7_656 . ?
C15 C13 C14 119.7(6) 7_656 . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C15 C14 121.0(6) 7_656 . ?
C13 C15 H15 119.5 7_656 . ?
C14 C15 H15 119.5 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(8) . . ?
C10 C11 H11 120.3 . . ?
C9 C10 C11 119.8(7) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 65.5(6) . . . . ?
Au1 P1 C7 C8 -110.5(5) . . . . ?
Au1 P1 C1 C6 -170.9(4) . . . . ?
Au1 P1 C1 C2 6.6(6) . . . . ?
Au1 P1 C13 C14 -147.2(6) . . . . ?
Au1 P1 C13 C15 35.4(6) . . . 7_656 ?
P1 C7 C12 C11 -177.0(5) . . . . ?
P1 C7 C8 C9 177.2(5) . . . . ?
P1 C13 C14 C15 -176.5(6) . . . . ?
C5 C6 C1 P1 178.4(5) . . . . ?
C5 C6 C1 C2 0.9(9) . . . . ?
C5 C4 C3 C2 1.1(10) . . . . ?
C7 P1 C1 C6 60.9(6) . . . . ?
C7 P1 C1 C2 -121.7(5) . . . . ?
C7 P1 C13 C14 -24.8(7) . . . . ?
C7 P1 C13 C15 157.8(6) . . . 7_656 ?
C7 C12 C11 C10 1.1(10) . . . . ?
C7 C8 C9 C10 -1.6(10) . . . . ?
C6 C5 C4 C3 -1.0(10) . . . . ?
C12 C7 C8 C9 1.2(10) . . . . ?
C12 C11 C10 C9 -1.5(10) . . . . ?
C8 C7 C12 C11 -0.9(10) . . . . ?
C8 C9 C10 C11 1.8(10) . . . . ?
C1 P1 C7 C12 -162.7(5) . . . . ?
C1 P1 C7 C8 21.3(6) . . . . ?
C1 P1 C13 C14 84.5(7) . . . . ?
C1 P1 C13 C15 -92.9(6) . . . 7_656 ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C13 P1 C7 C12 -54.3(6) . . . . ?
C13 P1 C7 C8 129.7(6) . . . . ?
C13 P1 C1 C6 -49.0(6) . . . . ?
C13 P1 C1 C2 128.4(5) . . . . ?
C13 C14 C15 C13 -0.9(12) . . . 7_656 ?
C15 C13 C14 C15 0.9(12) 7_656 . . . ?
C4 C5 C6 C1 0.0(10) . . . . ?
C3 C2 C1 P1 -178.3(5) . . . . ?
C3 C2 C1 C6 -0.8(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT029_data_30.1kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.484 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_30.1kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.48 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT911_30.1kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 983 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_39-1kbar
_database_code_depnum_ccdc_archive 'CCDC 1429748'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-5-xprep-model

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Au2 Cl2 P2'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment     
'digold-dichloride-5-new-PTM MeOH/EtOH-starting pressure 38 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.5181(4)
_cell_length_b                   12.7957(5)
_cell_length_c                   10.9986(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.959(4)
_cell_angle_gamma                90
_cell_volume                     2256.03(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.2190
_cell_measurement_theta_min      2.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.393
_exptl_absorpt_correction_T_max  0.4308
_exptl_absorpt_correction_T_min  0.3684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
 wR2(int) was 0.0652 before and 0.0554 after correction. 
The Ratio of minimum to maximum transmission is 0.8552. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.473
_diffrn_reflns_Laue_measured_fraction_max 0.427
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8880
_diffrn_reflns_point_group_measured_fraction_full 0.473
_diffrn_reflns_point_group_measured_fraction_max 0.427
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.936
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.473
_diffrn_measured_fraction_theta_max 0.427
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -6.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0146546000
_diffrn_orient_matrix_UB_12      0.0338273000
_diffrn_orient_matrix_UB_13      -0.0411912000
_diffrn_orient_matrix_UB_21      -0.0152021000
_diffrn_orient_matrix_UB_22      -0.0350532000
_diffrn_orient_matrix_UB_23      -0.0502444000
_diffrn_orient_matrix_UB_31      -0.0388590000
_diffrn_orient_matrix_UB_32      0.0264451000
_diffrn_orient_matrix_UB_33      -0.0140647000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1007
_reflns_number_total             1159
_reflns_odcompleteness_completeness 45.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1159
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+17.1442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0642
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8-C7 \\sim C12-C7 \\sim C11-C12 \\sim C11-C10 \\sim C10-C9 \\sim C8-C9
 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C5-C4 \\sim C5-C6 \\sim C6-C1 \\sim C3-C4
 with sigma of 0.02
 C14-C13 \\sim C15_$1-C14
 with sigma of 0.02
 C15_$1-C14 \\sim C15_$1-C13_$1
 with sigma of 0.02
 C15_$1-C13_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.44054(2) 0.26607(3) 0.35573(4) 0.02503(15) Uani 1 1 d . U . . .
Cl1 Cl 0.54579(14) 0.1670(2) 0.4696(3) 0.0380(8) Uani 1 1 d . U . . .
P1 P 0.33711(14) 0.36537(18) 0.2509(2) 0.0208(6) Uani 1 1 d . U . . .
C15 C 0.2836(5) 0.1953(6) 0.1084(9) 0.024(2) Uani 1 1 d D U . . .
H15 H 0.3059 0.1587 0.1819 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3804(5) 0.6758(7) 0.2322(9) 0.026(2) Uani 1 1 d D U . . .
H9 H 0.3668 0.7373 0.2678 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2896(5) 0.3031(6) 0.1071(8) 0.0188(19) Uani 1 1 d D U . . .
C14 C 0.2551(5) 0.3582(7) -0.0015(7) 0.023(2) Uani 1 1 d D U . . .
H14 H 0.2581 0.4307 -0.0023 0.028 Uiso 1 1 calc R . . . .
C1 C 0.2497(5) 0.3946(6) 0.3173(8) 0.0203(18) Uani 1 1 d D U . . .
C2 C 0.2474(5) 0.3657(7) 0.4365(8) 0.0237(19) Uani 1 1 d D U . . .
H2 H 0.2932 0.3322 0.4875 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1799(5) 0.4430(7) 0.2406(9) 0.025(2) Uani 1 1 d D U . . .
H6 H 0.1801 0.4606 0.1586 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3708(5) 0.4906(7) 0.2082(8) 0.0218(19) Uani 1 1 d D U . . .
C12 C 0.4198(5) 0.4942(7) 0.1244(8) 0.0217(19) Uani 1 1 d D U . . .
H12 H 0.4324 0.4330 0.0872 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4300(5) 0.6788(7) 0.1496(9) 0.027(2) Uani 1 1 d D U . . .
H10 H 0.4505 0.7427 0.1298 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1117(6) 0.4359(7) 0.4057(9) 0.031(2) Uani 1 1 d D U . . .
H4 H 0.0654 0.4509 0.4366 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3503(5) 0.5809(7) 0.2632(9) 0.026(2) Uani 1 1 d D U . . .
H8 H 0.3168 0.5779 0.3201 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1787(5) 0.3856(6) 0.4811(9) 0.027(2) Uani 1 1 d D U . . .
H3 H 0.1773 0.3652 0.5617 0.032 Uiso 1 1 calc R . . . .
C5 C 0.1120(5) 0.4644(7) 0.2852(9) 0.030(2) Uani 1 1 d D U . . .
H5 H 0.0661 0.4981 0.2348 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4503(6) 0.5884(7) 0.0949(9) 0.030(2) Uani 1 1 d D U . . .
H11 H 0.4843 0.5912 0.0388 0.036 Uiso 1 1 calc R . . . .


_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 Cl1 2.269(2) . ?
Au1 P1 2.216(2) . ?
P1 C13 1.776(9) . ?
P1 C1 1.807(10) . ?
P1 C7 1.795(10) . ?
C15 H15 0.9300 . ?
C15 C13 1.383(10) . ?
C15 C14 1.377(9) 7 ?
C9 H9 0.9300 . ?
C9 C10 1.363(11) . ?
C9 C8 1.386(10) . ?
C13 C14 1.386(9) . ?
C14 C15 1.377(9) 7 ?
C14 H14 0.9300 . ?
C1 C2 1.372(10) . ?
C1 C6 1.398(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(10) . ?
C6 H6 0.9300 . ?
C6 C5 1.356(11) . ?
C7 C12 1.366(10) . ?
C7 C8 1.384(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(10) . ?
C4 C5 1.377(11) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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 177.92(11) . . ?
C13 P1 Au1 109.0(3) . . ?
C13 P1 C1 103.2(4) . . ?
C13 P1 C7 105.4(4) . . ?
C1 P1 Au1 120.0(3) . . ?
C7 P1 Au1 113.5(3) . . ?
C7 P1 C1 104.4(4) . . ?
C13 C15 H15 119.8 . . ?
C14 C15 H15 119.8 7 . ?
C14 C15 C13 120.4(7) 7 . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.9(9) . . ?
C8 C9 H9 120.1 . . ?
C15 C13 P1 117.1(6) . . ?
C15 C13 C14 120.0(7) . . ?
C14 C13 P1 122.8(6) . . ?
C15 C14 C13 119.5(8) 7 . ?
C15 C14 H14 120.2 7 . ?
C13 C14 H14 120.2 . . ?
C2 C1 P1 122.6(6) . . ?
C2 C1 C6 119.2(9) . . ?
C6 C1 P1 118.1(7) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(8) . . ?
C3 C2 H2 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 H6 119.8 . . ?
C12 C7 P1 118.6(6) . . ?
C12 C7 C8 120.9(9) . . ?
C8 C7 P1 120.5(8) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 119.9(8) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(9) . . ?
C11 C10 H10 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(10) . . ?
C5 C4 H4 119.5 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 118.9(10) . . ?
C7 C8 H8 120.5 . . ?
C2 C3 C4 119.3(9) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C6 C5 C4 119.4(9) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C12 C11 C10 119.4(10) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 36.4(8) . . . . ?
Au1 P1 C13 C14 -147.3(7) . . . . ?
Au1 P1 C1 C2 6.1(8) . . . . ?
Au1 P1 C1 C6 -169.9(5) . . . . ?
Au1 P1 C7 C12 65.9(7) . . . . ?
Au1 P1 C7 C8 -111.4(7) . . . . ?
P1 C13 C14 C15 -177.4(8) . . . 7 ?
P1 C1 C2 C3 -177.3(6) . . . . ?
P1 C1 C6 C5 178.5(7) . . . . ?
P1 C7 C12 C11 -176.5(6) . . . . ?
P1 C7 C8 C9 177.1(6) . . . . ?
C15 C13 C14 C15 -1.2(15) . . . 7 ?
C9 C10 C11 C12 0.1(13) . . . . ?
C13 P1 C1 C2 127.5(7) . . . . ?
C13 P1 C1 C6 -48.5(7) . . . . ?
C13 P1 C7 C12 -53.3(7) . . . . ?
C13 P1 C7 C8 129.4(7) . . . . ?
C14 C15 C13 P1 177.6(8) 7 . . . ?
C14 C15 C13 C14 1.2(15) 7 . . . ?
C1 P1 C13 C15 -92.1(7) . . . . ?
C1 P1 C13 C14 84.2(9) . . . . ?
C1 P1 C7 C12 -161.6(6) . . . . ?
C1 P1 C7 C8 21.0(8) . . . . ?
C1 C2 C3 C4 -0.6(12) . . . . ?
C1 C6 C5 C4 -1.5(13) . . . . ?
C2 C1 C6 C5 2.3(12) . . . . ?
C6 C1 C2 C3 -1.3(12) . . . . ?
C7 P1 C13 C15 158.6(7) . . . . ?
C7 P1 C13 C14 -25.1(9) . . . . ?
C7 P1 C1 C2 -122.5(7) . . . . ?
C7 P1 C1 C6 61.5(7) . . . . ?
C7 C12 C11 C10 -0.9(12) . . . . ?
C12 C7 C8 C9 -0.1(12) . . . . ?
C10 C9 C8 C7 -0.6(12) . . . . ?
C8 C9 C10 C11 0.6(12) . . . . ?
C8 C7 C12 C11 0.9(12) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
C5 C4 C3 C2 1.5(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_39.1kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.473 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_39.1kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.11 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT911_39.1kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 993 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_51-8kbar
_database_code_depnum_ccdc_archive 'CCDC 1429749'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-6-sad-xprep

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment     
'digold-dichloride-PTM MeOH/EtOH-starting pressure 51'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.3552(4)
_cell_length_b                   12.6807(5)
_cell_length_c                   10.8457(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.192(4)
_cell_angle_gamma                90
_cell_volume                     2180.70(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4250
_cell_measurement_theta_min      2.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.855
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0598 before and 0.0538 after correction. 
The Ratio of minimum to maximum transmission is 0.9011. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.456
_diffrn_reflns_Laue_measured_fraction_max 0.421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8477
_diffrn_reflns_point_group_measured_fraction_full 0.456
_diffrn_reflns_point_group_measured_fraction_max 0.421
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.746
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.456
_diffrn_measured_fraction_theta_max 0.421
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -6.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -5.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0146432000
_diffrn_orient_matrix_UB_12      0.0341336000
_diffrn_orient_matrix_UB_13      0.0418289000
_diffrn_orient_matrix_UB_21      0.0150288000
_diffrn_orient_matrix_UB_22      -0.0357095000
_diffrn_orient_matrix_UB_23      0.0508123000
_diffrn_orient_matrix_UB_31      0.0394970000
_diffrn_orient_matrix_UB_32      0.0262228000
_diffrn_orient_matrix_UB_33      0.0148561000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                966
_reflns_number_total             1085
_reflns_odcompleteness_completeness 44.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1085
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+6.3631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0525
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10-C9 = C9-C8 = C8-C7 = C12-C7 = C12-C11 = C11-C10
 1.39 with sigma of 0.02
 C14-C13 = C15-C13
 1.39 with sigma of 0.02
 C15-C13 = C14-C13 = C15_$1-C14
 1.39 with sigma of 0.02
 C14-C13 = C15-C13 = C15_$1-C14
 1.39 with sigma of 0.01
 C8-C7 \\sim C9-C8 \\sim C10-C9 \\sim C11-C10 \\sim C12-C7 \\sim C12-C11
 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C3-C4 \\sim C5-C4 \\sim C6-C5 \\sim C1-C6
 with sigma of 0.02
 C15-C13 \\sim C14-C13
 with sigma of 0.02
 C15-C14_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
 C15-C13 \\sim C14-C13
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.44348(2) 0.26565(2) 0.35721(3) 0.02346(13) Uani 1 1 d . U . . .
Cl1 Cl 0.54936(12) 0.16514(16) 0.4731(2) 0.0350(6) Uani 1 1 d . U . . .
P1 P 0.33837(11) 0.36646(15) 0.25360(19) 0.0200(5) Uani 1 1 d . U . . .
C15 C 0.2838(4) 0.1956(5) 0.1094(7) 0.023(2) Uani 1 1 d D U . . .
H15 H 0.3067 0.1591 0.1842 0.028 Uiso 1 1 calc R . . . .
C9 C 0.3807(4) 0.6801(6) 0.2328(7) 0.0244(17) Uani 1 1 d D U . . .
H9 H 0.3664 0.7424 0.2677 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2897(4) 0.3039(5) 0.1079(6) 0.0189(16) Uani 1 1 d D U . . .
C14 C 0.2554(4) 0.3594(5) -0.0019(6) 0.0208(18) Uani 1 1 d D U . . .
H14 H 0.2587 0.4326 -0.0033 0.025 Uiso 1 1 calc R . . . .
C1 C 0.2504(4) 0.3953(5) 0.3198(7) 0.0209(15) Uani 1 1 d D U . . .
C2 C 0.2472(4) 0.3652(5) 0.4400(7) 0.0217(16) Uani 1 1 d D U . . .
H2 H 0.2928 0.3300 0.4917 0.026 Uiso 1 1 calc R . . . .
C6 C 0.1802(4) 0.4458(5) 0.2411(7) 0.0226(17) Uani 1 1 d D U . . .
H6 H 0.1813 0.4652 0.1588 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3715(4) 0.4928(6) 0.2094(7) 0.0214(16) Uani 1 1 d D U . . .
C12 C 0.4205(4) 0.4956(6) 0.1243(7) 0.0232(17) Uani 1 1 d D U . . .
H12 H 0.4324 0.4336 0.0863 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4310(4) 0.6816(6) 0.1494(7) 0.0263(18) Uani 1 1 d D U . . .
H10 H 0.4517 0.7459 0.1288 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1099(5) 0.4361(6) 0.4079(8) 0.0309(19) Uani 1 1 d D U . . .
H4 H 0.0627 0.4500 0.4387 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3513(4) 0.5841(5) 0.2642(7) 0.0238(18) Uani 1 1 d D U . . .
H8 H 0.3179 0.5811 0.3222 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1782(4) 0.3861(5) 0.4843(7) 0.0277(18) Uani 1 1 d D U . . .
H3 H 0.1771 0.3665 0.5665 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1106(4) 0.4663(6) 0.2851(8) 0.0285(19) Uani 1 1 d D U . . .
H5 H 0.0642 0.5001 0.2335 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4523(4) 0.5901(6) 0.0946(7) 0.0276(19) Uani 1 1 d D U . . .
H11 H 0.4873 0.5925 0.0388 0.033 Uiso 1 1 calc R . . . .


_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 Au1 3.3067(7) 2_655 ?
Au1 Cl1 2.2661(17) . ?
Au1 P1 2.2148(17) . ?
P1 C13 1.773(7) . ?
P1 C1 1.796(8) . ?
P1 C7 1.794(8) . ?
C15 H15 0.9300 . ?
C15 C13 1.377(6) . ?
C15 C14 1.375(6) 7 ?
C9 H9 0.9300 . ?
C9 C10 1.365(9) . ?
C9 C8 1.382(8) . ?
C13 C14 1.378(6) . ?
C14 C15 1.375(6) 7 ?
C14 H14 0.9300 . ?
C1 C2 1.371(9) . ?
C1 C6 1.406(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.363(9) . ?
C7 C12 1.362(9) . ?
C7 C8 1.379(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(8) . ?
C4 C5 1.389(9) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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
Cl1 Au1 Au1 84.67(7) . 2_655 ?
P1 Au1 Au1 98.13(6) . 2_655 ?
P1 Au1 Cl1 176.93(9) . . ?
C13 P1 Au1 108.5(2) . . ?
C13 P1 C1 102.7(3) . . ?
C13 P1 C7 105.1(3) . . ?
C1 P1 Au1 120.8(2) . . ?
C7 P1 Au1 113.8(2) . . ?
C7 P1 C1 104.4(3) . . ?
C13 C15 H15 119.5 . . ?
C14 C15 H15 119.5 7 . ?
C14 C15 C13 121.0(6) 7 . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(7) . . ?
C8 C9 H9 120.7 . . ?
C15 C13 P1 116.9(4) . . ?
C15 C13 C14 120.3(5) . . ?
C14 C13 P1 122.7(5) . . ?
C15 C14 C13 118.7(6) 7 . ?
C15 C14 H14 120.7 7 . ?
C13 C14 H14 120.7 . . ?
C2 C1 P1 123.0(5) . . ?
C2 C1 C6 119.2(7) . . ?
C6 C1 P1 117.7(6) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.1(7) . . ?
C5 C6 H6 119.9 . . ?
C12 C7 P1 118.1(5) . . ?
C12 C7 C8 120.8(7) . . ?
C8 C7 P1 121.0(6) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(7) . . ?
C11 C10 H10 119.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(8) . . ?
C7 C8 H8 120.0 . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C12 C11 C10 118.7(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 36.8(6) . . . . ?
Au1 P1 C13 C14 -146.1(6) . . . . ?
Au1 P1 C1 C2 5.9(7) . . . . ?
Au1 P1 C1 C6 -170.4(4) . . . . ?
Au1 P1 C7 C12 64.8(6) . . . . ?
Au1 P1 C7 C8 -112.2(5) . . . . ?
P1 C13 C14 C15 -177.6(6) . . . 7 ?
P1 C1 C2 C3 -178.0(5) . . . . ?
P1 C1 C6 C5 177.8(6) . . . . ?
P1 C7 C12 C11 -175.4(5) . . . . ?
P1 C7 C8 C9 177.1(5) . . . . ?
C15 C13 C14 C15 -0.6(12) . . . 7 ?
C9 C10 C11 C12 0.9(10) . . . . ?
C13 P1 C1 C2 126.8(6) . . . . ?
C13 P1 C1 C6 -49.5(6) . . . . ?
C13 P1 C7 C12 -53.7(6) . . . . ?
C13 P1 C7 C8 129.2(6) . . . . ?
C14 C15 C13 P1 177.8(6) 7 . . . ?
C14 C15 C13 C14 0.6(12) 7 . . . ?
C1 P1 C13 C15 -92.2(6) . . . . ?
C1 P1 C13 C14 84.9(7) . . . . ?
C1 P1 C7 C12 -161.4(5) . . . . ?
C1 P1 C7 C8 21.5(6) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C1 C6 C5 C4 -0.4(11) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C6 C1 C2 C3 -1.7(10) . . . . ?
C7 P1 C13 C15 158.8(5) . . . . ?
C7 P1 C13 C14 -24.1(7) . . . . ?
C7 P1 C1 C2 -123.8(6) . . . . ?
C7 P1 C1 C6 59.9(6) . . . . ?
C7 C12 C11 C10 -2.2(10) . . . . ?
C12 C7 C8 C9 0.1(10) . . . . ?
C10 C9 C8 C7 -1.4(10) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C8 C7 C12 C11 1.7(10) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C5 C4 C3 C2 -0.3(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_51.8kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.456 Note
RESPONSE: Low completeness due to high prssure data collection 
in diamond anvil cell
;
_vrf_PLAT088_51.8kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.66 Note
RESPONSE: Low completeness due to high prssure data collection 
in diamond anvil cell
;
_vrf_PLAT911_51.8kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 991 Report
RESPONSE: Low completeness due to high prssure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_69-5kbar
_database_code_depnum_ccdc_archive 'CCDC 1429750'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-sad-xprep-model

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment     
'digold-dichloride-PTM MeOH/EtOH-starting pressure 60'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1848(4)
_cell_length_b                   12.5654(5)
_cell_length_c                   10.6996(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.452(4)
_cell_angle_gamma                90
_cell_volume                     2107.11(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.2040
_cell_measurement_theta_min      2.0610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.339
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0597 before and 0.0533 after correction. 
The Ratio of minimum to maximum transmission is 0.9180. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.478
_diffrn_reflns_Laue_measured_fraction_max 0.434
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8412
_diffrn_reflns_point_group_measured_fraction_full 0.478
_diffrn_reflns_point_group_measured_fraction_max 0.434
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.732
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.478
_diffrn_measured_fraction_theta_max 0.434
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -21.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -5.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 66

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    5.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 32
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       '/w scans'
_diffrn_orient_matrix_UB_11      -0.0143142000
_diffrn_orient_matrix_UB_12      0.0350418000
_diffrn_orient_matrix_UB_13      0.0421330000
_diffrn_orient_matrix_UB_21      0.0157263000
_diffrn_orient_matrix_UB_22      -0.0354232000
_diffrn_orient_matrix_UB_23      0.0521309000
_diffrn_orient_matrix_UB_31      0.0399578000
_diffrn_orient_matrix_UB_32      0.0265052000
_diffrn_orient_matrix_UB_33      0.0139241000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                975
_reflns_number_total             1081
_reflns_odcompleteness_completeness 45.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+35.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0605
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C15-C13 = C14-C13
 1.39 with sigma of 0.01
 C2-C1 \\sim C3-C2 \\sim C3-C4 \\sim C5-C6 \\sim C5-C4 \\sim C6-C1
 with sigma of 0.02
 C12-C7 \\sim C11-C12 \\sim C11-C10 \\sim C10-C9 \\sim C8-C9 \\sim C8-C7
 with sigma of 0.02
 C13_$1-C15_$1 \\sim C14_$1-C13_$1 \\sim C14_$1-C15 \\sim C13-C15 \\sim C14-C13
\\sim C14-C15_$1
 with sigma of 0.02
 C8-C7 \\sim C9-C8 \\sim C10-C9 \\sim C11-C10 \\sim C12-C11 \\sim C12-C7
 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C3-C4 \\sim C5-C4 \\sim C6-C5 \\sim C1-C6
 with sigma of 0.02
 C15-C13 \\sim C14-C13
 with sigma of 0.02
 C15-C13 \\sim C15-C14_$1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.55341(2) 0.73490(3) 0.64174(4) 0.02342(15) Uani 1 1 d . U . . .
Cl1 Cl 0.44683(14) 0.8361(2) 0.5230(3) 0.0329(7) Uani 1 1 d . U . . .
P1 P 0.66004(14) 0.63240(18) 0.7437(2) 0.0201(6) Uani 1 1 d . U . . .
C15 C 0.7158(5) 0.8049(5) 0.8879(9) 0.023(2) Uani 1 1 d D U . . .
H15 H 0.6922 0.8414 0.8117 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6184(5) 0.3173(7) 0.7668(9) 0.026(2) Uani 1 1 d D U . . .
H9 H 0.6330 0.2543 0.7318 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7099(5) 0.6959(5) 0.8917(8) 0.0205(19) Uani 1 1 d D U . . .
C14 C 0.7435(5) 0.6407(7) 1.0038(7) 0.020(2) Uani 1 1 d D U . . .
H14 H 0.7386 0.5670 1.0058 0.024 Uiso 1 1 calc R . . . .
C1 C 0.7489(5) 0.6030(6) 0.6767(8) 0.0207(18) Uani 1 1 d D U . . .
C2 C 0.7530(5) 0.6348(7) 0.5554(8) 0.0216(19) Uani 1 1 d D U . . .
H2 H 0.7069 0.6703 0.5023 0.026 Uiso 1 1 calc R . . . .
C6 C 0.8189(5) 0.5520(7) 0.7576(9) 0.023(2) Uani 1 1 d D U . . .
H6 H 0.8170 0.5324 0.8406 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6283(5) 0.5055(7) 0.7907(8) 0.0190(18) Uani 1 1 d D U . . .
C12 C 0.5788(5) 0.5026(7) 0.8759(9) 0.0229(19) Uani 1 1 d D U . . .
H12 H 0.5662 0.5654 0.9133 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5676(5) 0.3150(7) 0.8513(9) 0.026(2) Uani 1 1 d D U . . .
H10 H 0.5464 0.2503 0.8716 0.031 Uiso 1 1 calc R . . . .
C4 C 0.8926(6) 0.5626(7) 0.5918(9) 0.028(2) Uani 1 1 d D U . . .
H4 H 0.9408 0.5486 0.5621 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6481(5) 0.4136(7) 0.7335(9) 0.024(2) Uani 1 1 d D U . . .
H8 H 0.6809 0.4166 0.6736 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8240(5) 0.6148(7) 0.5123(9) 0.027(2) Uani 1 1 d D U . . .
H3 H 0.8263 0.6362 0.4300 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8903(5) 0.5308(7) 0.7149(9) 0.027(2) Uani 1 1 d D U . . .
H5 H 0.9366 0.4956 0.7677 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5472(6) 0.4078(7) 0.9073(10) 0.029(2) Uani 1 1 d D U . . .
H11 H 0.5127 0.4057 0.9649 0.035 Uiso 1 1 calc R . . . .


_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 Au1 3.2181(9) 2_656 ?
Au1 Cl1 2.262(2) . ?
Au1 P1 2.211(2) . ?
P1 C13 1.778(8) . ?
P1 C1 1.798(10) . ?
P1 C7 1.786(10) . ?
C15 H15 0.9300 . ?
C15 C13 1.374(7) . ?
C15 C14 1.365(9) 7_667 ?
C9 H9 0.9300 . ?
C9 C10 1.366(11) . ?
C9 C8 1.381(10) . ?
C13 C14 1.375(7) . ?
C14 C15 1.365(9) 7_667 ?
C14 H14 0.9300 . ?
C1 C2 1.376(10) . ?
C1 C6 1.398(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.371(11) . ?
C7 C12 1.355(11) . ?
C7 C8 1.381(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.371(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(10) . ?
C4 C5 1.386(11) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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
Cl1 Au1 Au1 86.16(8) . 2_656 ?
P1 Au1 Au1 97.95(7) . 2_656 ?
P1 Au1 Cl1 175.55(11) . . ?
C13 P1 Au1 107.6(3) . . ?
C13 P1 C1 102.5(4) . . ?
C13 P1 C7 104.4(4) . . ?
C1 P1 Au1 121.8(3) . . ?
C7 P1 Au1 114.5(3) . . ?
C7 P1 C1 104.1(4) . . ?
C13 C15 H15 120.1 . . ?
C14 C15 H15 120.1 7_667 . ?
C14 C15 C13 119.8(7) 7_667 . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.6(9) . . ?
C8 C9 H9 120.2 . . ?
C15 C13 P1 116.1(6) . . ?
C15 C13 C14 120.9(7) . . ?
C14 C13 P1 122.9(6) . . ?
C15 C14 C13 119.3(7) 7_667 . ?
C15 C14 H14 120.3 7_667 . ?
C13 C14 H14 120.3 . . ?
C2 C1 P1 123.2(6) . . ?
C2 C1 C6 119.7(9) . . ?
C6 C1 P1 116.9(7) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(8) . . ?
C3 C2 H2 119.7 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(9) . . ?
C5 C6 H6 119.9 . . ?
C12 C7 P1 118.3(6) . . ?
C12 C7 C8 121.1(8) . . ?
C8 C7 P1 120.4(8) . . ?
C7 C12 H12 119.8 . . ?
C7 C12 C11 120.5(8) . . ?
C11 C12 H12 119.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(9) . . ?
C11 C10 H10 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(9) . . ?
C5 C4 H4 119.5 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.0(10) . . ?
C7 C8 H8 120.5 . . ?
C2 C3 C4 119.6(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C12 C11 C10 118.7(10) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 -37.6(8) . . . . ?
Au1 P1 C13 C14 144.3(7) . . . . ?
Au1 P1 C1 C2 -5.2(8) . . . . ?
Au1 P1 C1 C6 170.0(5) . . . . ?
Au1 P1 C7 C12 -62.6(7) . . . . ?
Au1 P1 C7 C8 112.3(6) . . . . ?
P1 C13 C14 C15 177.1(8) . . . 7_667 ?
P1 C1 C2 C3 176.7(6) . . . . ?
P1 C1 C6 C5 -177.4(7) . . . . ?
P1 C7 C12 C11 174.8(6) . . . . ?
P1 C7 C8 C9 -176.4(6) . . . . ?
C15 C13 C14 C15 -0.8(15) . . . 7_667 ?
C9 C10 C11 C12 0.2(13) . . . . ?
C13 P1 C1 C2 -125.4(7) . . . . ?
C13 P1 C1 C6 49.8(7) . . . . ?
C13 P1 C7 C12 54.8(7) . . . . ?
C13 P1 C7 C8 -130.3(7) . . . . ?
C14 C15 C13 P1 -177.3(8) 7_667 . . . ?
C14 C15 C13 C14 0.8(15) 7_667 . . . ?
C1 P1 C13 C15 91.9(7) . . . . ?
C1 P1 C13 C14 -86.1(8) . . . . ?
C1 P1 C7 C12 162.0(6) . . . . ?
C1 P1 C7 C8 -23.1(7) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C1 C6 C5 C4 1.3(13) . . . . ?
C2 C1 C6 C5 -2.0(13) . . . . ?
C6 C1 C2 C3 1.5(12) . . . . ?
C7 P1 C13 C15 -159.7(7) . . . . ?
C7 P1 C13 C14 22.3(9) . . . . ?
C7 P1 C1 C2 126.0(7) . . . . ?
C7 P1 C1 C6 -58.8(7) . . . . ?
C7 C12 C11 C10 0.7(13) . . . . ?
C12 C7 C8 C9 -1.6(12) . . . . ?
C10 C9 C8 C7 2.5(12) . . . . ?
C8 C9 C10 C11 -1.8(12) . . . . ?
C8 C7 C12 C11 0.0(13) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C5 C4 C3 C2 -0.3(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_data_69.5kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.478 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_69.5kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.63 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT911_69.5kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 871 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_74-2kbar
_database_code_depnum_ccdc_archive 'CCDC 1429751'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-8-xprep-model

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2014-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment     
'digold-dichloride-PTM MeOH/EtOH-starting pressure 74 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1185(6)
_cell_length_b                   12.5191(7)
_cell_length_c                   10.6485(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.564(5)
_cell_angle_gamma                90
_cell_volume                     2079.71(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.3130
_cell_measurement_theta_min      2.0680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.528
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0646 before and 0.0553 after correction. 
The Ratio of minimum to maximum transmission is 0.8790. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.508
_diffrn_reflns_Laue_measured_fraction_max 0.469
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8884
_diffrn_reflns_point_group_measured_fraction_full 0.508
_diffrn_reflns_point_group_measured_fraction_max 0.469
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.508
_diffrn_measured_fraction_theta_max 0.469
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -5.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega  -21.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -5.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0143119000
_diffrn_orient_matrix_UB_12      0.0352099000
_diffrn_orient_matrix_UB_13      0.0423941000
_diffrn_orient_matrix_UB_21      0.0156590000
_diffrn_orient_matrix_UB_22      -0.0356686000
_diffrn_orient_matrix_UB_23      0.0523138000
_diffrn_orient_matrix_UB_31      0.0402121000
_diffrn_orient_matrix_UB_32      0.0264009000
_diffrn_orient_matrix_UB_33      0.0142009000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1019
_reflns_number_total             1124
_reflns_odcompleteness_completeness 48.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1124
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+16.0958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0543
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C15-C13 = C14-C13
 1.39 with sigma of 0.01
 C12-C7 \\sim C11-C12 \\sim C11-C10 \\sim C10-C9 \\sim C8-C9 \\sim C8-C7
 with sigma of 0.02
 C2-C1 \\sim C6-C1 \\sim C5-C6 \\sim C5-C4 \\sim C3-C4 \\sim C3-C2
 with sigma of 0.02
 C13-C15 \\sim C14-C13 \\sim C14-C15_$1 \\sim C13_$1-C15_$1 \\sim C14_$1-C13_$1
\\sim C14_$1-C15
 with sigma of 0.02
 C8-C7 \\sim C9-C8 \\sim C10-C9 \\sim C11-C10 \\sim C12-C11 \\sim C12-C7
 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C3-C4 \\sim C5-C4 \\sim C6-C5 \\sim C1-C6
 with sigma of 0.02
 C15-C13 \\sim C14-C13
 with sigma of 0.02
 C15-C14_$1 \\sim C15-C13
 with sigma of 0.02
 C15-C14_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.55233(2) 0.73517(2) 0.64148(3) 0.02297(13) Uani 1 1 d . U . . .
Cl1 Cl 0.44567(12) 0.83688(16) 0.5216(2) 0.0321(6) Uani 1 1 d . U . . .
P1 P 0.65958(12) 0.63212(15) 0.7432(2) 0.0196(5) Uani 1 1 d . U . . .
C15 C 0.7158(4) 0.8045(5) 0.8870(7) 0.0214(19) Uani 1 1 d D U . . .
H15 H 0.6924 0.8411 0.8103 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6191(4) 0.3158(6) 0.7676(7) 0.0240(18) Uani 1 1 d D U . . .
H9 H 0.6344 0.2525 0.7338 0.029 Uiso 1 1 calc R . . . .
C13 C 0.7100(4) 0.6952(5) 0.8907(7) 0.0194(16) Uani 1 1 d D U . . .
C14 C 0.7437(4) 0.6403(6) 1.0033(6) 0.0203(17) Uani 1 1 d D U . . .
H14 H 0.7392 0.5663 1.0054 0.024 Uiso 1 1 calc R . . . .
C1 C 0.7492(4) 0.6027(5) 0.6762(7) 0.0197(15) Uani 1 1 d D U . . .
C2 C 0.7524(4) 0.6345(5) 0.5541(7) 0.0196(16) Uani 1 1 d D U . . .
H2 H 0.7059 0.6693 0.5004 0.023 Uiso 1 1 calc R . . . .
C6 C 0.8195(4) 0.5511(5) 0.7563(8) 0.0222(16) Uani 1 1 d D U . . .
H6 H 0.8175 0.5305 0.8394 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6279(4) 0.5051(6) 0.7906(7) 0.0206(16) Uani 1 1 d D U . . .
C12 C 0.5789(4) 0.5022(6) 0.8770(8) 0.0228(17) Uani 1 1 d D U . . .
H12 H 0.5672 0.5650 0.9160 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5679(4) 0.3142(6) 0.8512(8) 0.0260(18) Uani 1 1 d D U . . .
H10 H 0.5466 0.2492 0.8714 0.031 Uiso 1 1 calc R . . . .
C4 C 0.8930(5) 0.5630(6) 0.5913(8) 0.0303(19) Uani 1 1 d D U . . .
H4 H 0.9416 0.5495 0.5619 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6480(4) 0.4126(6) 0.7336(8) 0.0235(18) Uani 1 1 d D U . . .
H8 H 0.6807 0.4156 0.6730 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8244(4) 0.6148(6) 0.5117(8) 0.0267(17) Uani 1 1 d D U . . .
H3 H 0.8268 0.6365 0.4291 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8904(4) 0.5307(6) 0.7150(8) 0.0247(18) Uani 1 1 d D U . . .
H5 H 0.9369 0.4956 0.7685 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5465(5) 0.4070(6) 0.9073(8) 0.0277(19) Uani 1 1 d D U . . .
H11 H 0.5111 0.4046 0.9640 0.033 Uiso 1 1 calc R . . . .


_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 Au1 3.1857(7) 2_656 ?
Au1 Cl1 2.2590(17) . ?
Au1 P1 2.2099(17) . ?
P1 C13 1.764(7) . ?
P1 C1 1.802(8) . ?
P1 C7 1.781(8) . ?
C15 H15 0.9300 . ?
C15 C13 1.372(6) . ?
C15 C14 1.373(8) 7_667 ?
C9 H9 0.9300 . ?
C9 C10 1.357(9) . ?
C9 C8 1.379(9) . ?
C13 C14 1.370(6) . ?
C14 C15 1.373(8) 7_667 ?
C14 H14 0.9300 . ?
C1 C2 1.373(9) . ?
C1 C6 1.394(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.348(9) . ?
C7 C12 1.356(9) . ?
C7 C8 1.384(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.372(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(9) . ?
C4 C5 1.388(9) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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
Cl1 Au1 Au1 86.75(6) . 2_656 ?
P1 Au1 Au1 97.83(6) . 2_656 ?
P1 Au1 Cl1 175.11(9) . . ?
C13 P1 Au1 107.7(2) . . ?
C13 P1 C1 102.0(3) . . ?
C13 P1 C7 104.4(3) . . ?
C1 P1 Au1 122.1(2) . . ?
C7 P1 Au1 114.5(2) . . ?
C7 P1 C1 104.2(3) . . ?
C13 C15 H15 120.0 . . ?
C13 C15 C14 119.9(6) . 7_667 ?
C14 C15 H15 120.0 7_667 . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C15 C13 P1 116.2(4) . . ?
C14 C13 P1 123.2(5) . . ?
C14 C13 C15 120.7(6) . . ?
C15 C14 H14 120.3 7_667 . ?
C13 C14 C15 119.4(6) . 7_667 ?
C13 C14 H14 120.3 . . ?
C2 C1 P1 122.8(5) . . ?
C2 C1 C6 119.6(7) . . ?
C6 C1 P1 117.5(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.9(8) . . ?
C5 C6 H6 119.5 . . ?
C12 C7 P1 118.3(5) . . ?
C12 C7 C8 121.0(7) . . ?
C8 C7 P1 120.5(7) . . ?
C7 C12 H12 119.8 . . ?
C7 C12 C11 120.3(7) . . ?
C11 C12 H12 119.8 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(8) . . ?
C11 C10 H10 119.1 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(8) . . ?
C5 C4 H4 119.6 . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C5 C4 119.0(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C12 C11 C10 118.3(8) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 -37.5(6) . . . . ?
Au1 P1 C13 C14 143.9(6) . . . . ?
Au1 P1 C1 C2 -5.9(7) . . . . ?
Au1 P1 C1 C6 170.2(4) . . . . ?
Au1 P1 C7 C12 -62.8(6) . . . . ?
Au1 P1 C7 C8 112.8(5) . . . . ?
P1 C13 C14 C15 178.0(6) . . . 7_667 ?
P1 C1 C2 C3 176.3(5) . . . . ?
P1 C1 C6 C5 -177.0(5) . . . . ?
P1 C7 C12 C11 174.0(5) . . . . ?
P1 C7 C8 C9 -176.9(5) . . . . ?
C15 C13 C14 C15 -0.5(12) . . . 7_667 ?
C9 C10 C11 C12 -0.4(11) . . . . ?
C13 P1 C1 C2 -125.9(6) . . . . ?
C13 P1 C1 C6 50.2(6) . . . . ?
C13 P1 C7 C12 54.6(6) . . . . ?
C13 P1 C7 C8 -129.7(6) . . . . ?
C14 C15 C13 P1 -178.1(6) 7_667 . . . ?
C14 C15 C13 C14 0.5(12) 7_667 . . . ?
C1 P1 C13 C15 92.2(6) . . . . ?
C1 P1 C13 C14 -86.4(7) . . . . ?
C1 P1 C7 C12 161.3(5) . . . . ?
C1 P1 C7 C8 -23.0(6) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C1 C6 C5 C4 0.7(11) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
C6 C1 C2 C3 0.4(10) . . . . ?
C7 P1 C13 C15 -159.6(6) . . . . ?
C7 P1 C13 C14 21.8(7) . . . . ?
C7 P1 C1 C2 125.7(6) . . . . ?
C7 P1 C1 C6 -58.2(6) . . . . ?
C7 C12 C11 C10 2.4(10) . . . . ?
C12 C7 C8 C9 -1.3(10) . . . . ?
C10 C9 C8 C7 3.3(10) . . . . ?
C8 C9 C10 C11 -2.5(10) . . . . ?
C8 C7 C12 C11 -1.6(10) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
C5 C4 C3 C2 -0.3(11) . . . . ?


_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_74.2kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.508 Note
RESPONSE: Low completensss due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_74.2kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.90 Note
RESPONSE: Low completensss due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT911_74.2kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 803 Report
RESPONSE: Low completensss due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_93-9kbar
_database_code_depnum_ccdc_archive 'CCDC 1429752'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-9-sad-xprep-model

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment     
'digold-dichloride-PTM MeOH/EtOH-starting pressure 91'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9507(6)
_cell_length_b                   12.4062(7)
_cell_length_c                   10.5188(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.813(5)
_cell_angle_gamma                90
_cell_volume                     2012.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3959
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.6050
_cell_measurement_theta_min      2.0880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.014
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0617 before and 0.0543 after correction.
 The Ratio of minimum to maximum transmission is 0.8560. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.499
_diffrn_reflns_Laue_measured_fraction_max 0.459
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8412
_diffrn_reflns_point_group_measured_fraction_full 0.499
_diffrn_reflns_point_group_measured_fraction_max 0.459
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.690
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.459
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -28.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -5.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144017000
_diffrn_orient_matrix_UB_12      0.0354950000
_diffrn_orient_matrix_UB_13      0.0429128000
_diffrn_orient_matrix_UB_21      0.0149098000
_diffrn_orient_matrix_UB_22      -0.0366851000
_diffrn_orient_matrix_UB_23      0.0526070000
_diffrn_orient_matrix_UB_31      0.0410855000
_diffrn_orient_matrix_UB_32      0.0257243000
_diffrn_orient_matrix_UB_33      0.0157885000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                963
_reflns_number_total             1081
_reflns_odcompleteness_completeness 48.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+8.7354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0516
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-C4 = C5-C4 = C6-C5 = C1-C6 = C2-C1 = C3-C2
 1.39 with sigma of 0.01
 C8-C7 = C9-C8 = C10-C9 = C11-C10 = C12-C11 = C12-C7
 1.39 with sigma of 0.01
 C15-C13 = C14-C13
 1.39 with sigma of 0.01
 C8-C7 \\sim C9-C8 \\sim C10-C9 \\sim C11-C10 \\sim C12-C11 \\sim C12-C7
 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C3-C4 \\sim C5-C4 \\sim C6-C5 \\sim C1-C6
 with sigma of 0.02
 C14-C13 \\sim C15-C13
 with sigma of 0.02
 C15-C14_$1 \\sim C15-C13
 with sigma of 0.02
 C15-C14_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.54954(2) 0.73590(2) 0.64076(3) 0.02282(12) Uani 1 1 d . U . . .
Cl1 Cl 0.44240(11) 0.83832(15) 0.5181(2) 0.0309(5) Uani 1 1 d . U . . .
P1 P 0.65826(11) 0.63139(14) 0.7409(2) 0.0199(5) Uani 1 1 d . U . . .
C15 C 0.7161(4) 0.8049(5) 0.8859(7) 0.0230(19) Uani 1 1 d D U . . .
H15 H 0.6932 0.8416 0.8076 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6194(4) 0.3124(5) 0.7672(7) 0.0232(16) Uani 1 1 d D U . . .
H9 H 0.6360 0.2484 0.7344 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7090(4) 0.6947(4) 0.8897(7) 0.0196(16) Uani 1 1 d D U . . .
C14 C 0.7434(4) 0.6392(6) 1.0038(6) 0.0202(17) Uani 1 1 d D U . . .
H14 H 0.7391 0.5645 1.0061 0.024 Uiso 1 1 calc R . . . .
C1 C 0.7474(4) 0.6018(5) 0.6739(6) 0.0190(14) Uani 1 1 d D U . . .
C2 C 0.7531(4) 0.6342(5) 0.5516(6) 0.0195(15) Uani 1 1 d D U . . .
H2 H 0.7065 0.6695 0.4960 0.023 Uiso 1 1 calc R . . . .
C6 C 0.8179(4) 0.5504(5) 0.7569(7) 0.0227(16) Uani 1 1 d D U . . .
H6 H 0.8150 0.5308 0.8410 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6272(4) 0.5047(5) 0.7878(6) 0.0198(15) Uani 1 1 d D U . . .
C12 C 0.5779(4) 0.5016(5) 0.8766(7) 0.0220(16) Uani 1 1 d D U . . .
H12 H 0.5662 0.5648 0.9163 0.026 Uiso 1 1 calc R . . . .
C10 C 0.5668(4) 0.3108(6) 0.8516(7) 0.0283(17) Uani 1 1 d D U . . .
H10 H 0.5449 0.2454 0.8720 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8948(4) 0.5621(5) 0.5929(7) 0.0301(18) Uani 1 1 d D U . . .
H4 H 0.9445 0.5486 0.5646 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6476(4) 0.4105(5) 0.7312(7) 0.0212(17) Uani 1 1 d D U . . .
H8 H 0.6800 0.4133 0.6694 0.025 Uiso 1 1 calc R . . . .
C3 C 0.8263(4) 0.6153(5) 0.5104(7) 0.0261(17) Uani 1 1 d D U . . .
H3 H 0.8299 0.6380 0.4277 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8916(4) 0.5281(6) 0.7173(7) 0.0254(17) Uani 1 1 d D U . . .
H5 H 0.9378 0.4915 0.7720 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5456(4) 0.4048(5) 0.9074(7) 0.0285(19) Uani 1 1 d D U . . .
H11 H 0.5100 0.4025 0.9649 0.034 Uiso 1 1 calc R . . . .


_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 Au1 3.1042(7) 2_656 ?
Au1 Cl1 2.2521(16) . ?
Au1 P1 2.2053(17) . ?
P1 C13 1.753(7) . ?
P1 C1 1.780(7) . ?
P1 C7 1.756(7) . ?
C15 H15 0.9300 . ?
C15 C13 1.373(7) . ?
C15 C14 1.365(8) 7_667 ?
C9 H9 0.9300 . ?
C9 C10 1.369(7) . ?
C9 C8 1.383(7) . ?
C13 C14 1.371(6) . ?
C14 C15 1.365(8) 7_667 ?
C14 H14 0.9300 . ?
C1 C2 1.373(7) . ?
C1 C6 1.389(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.372(7) . ?
C7 C12 1.367(7) . ?
C7 C8 1.387(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(7) . ?
C4 C5 1.388(7) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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
Cl1 Au1 Au1 88.21(6) . 2_656 ?
P1 Au1 Au1 97.67(6) . 2_656 ?
P1 Au1 Cl1 173.78(8) . . ?
C13 P1 Au1 106.9(2) . . ?
C13 P1 C1 102.3(3) . . ?
C13 P1 C7 104.4(3) . . ?
C1 P1 Au1 122.9(2) . . ?
C7 P1 Au1 114.6(2) . . ?
C7 P1 C1 103.8(3) . . ?
C13 C15 H15 119.8 . . ?
C14 C15 H15 119.8 7_667 . ?
C14 C15 C13 120.4(6) 7_667 . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.1(7) . . ?
C8 C9 H9 120.5 . . ?
C15 C13 P1 116.3(4) . . ?
C14 C13 P1 123.2(5) . . ?
C14 C13 C15 120.5(6) . . ?
C15 C14 C13 119.0(6) 7_667 . ?
C15 C14 H14 120.5 7_667 . ?
C13 C14 H14 120.5 . . ?
C2 C1 P1 124.2(5) . . ?
C2 C1 C6 119.2(7) . . ?
C6 C1 P1 116.4(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 H6 119.4 . . ?
C12 C7 P1 118.1(5) . . ?
C12 C7 C8 120.5(6) . . ?
C8 C7 P1 121.3(5) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.1(6) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(7) . . ?
C11 C10 H10 119.4 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(7) . . ?
C5 C4 H4 119.2 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C6 C5 C4 117.8(7) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 -39.0(6) . . . . ?
Au1 P1 C13 C14 143.5(6) . . . . ?
Au1 P1 C1 C2 -5.1(6) . . . . ?
Au1 P1 C1 C6 169.3(4) . . . . ?
Au1 P1 C7 C12 -62.4(5) . . . . ?
Au1 P1 C7 C8 114.0(5) . . . . ?
P1 C13 C14 C15 178.2(6) . . . 7_667 ?
P1 C1 C2 C3 175.2(5) . . . . ?
P1 C1 C6 C5 -177.1(5) . . . . ?
P1 C7 C12 C11 174.2(5) . . . . ?
P1 C7 C8 C9 -177.7(5) . . . . ?
C15 C13 C14 C15 0.7(11) . . . 7_667 ?
C9 C10 C11 C12 0.3(10) . . . . ?
C13 P1 C1 C2 -124.7(5) . . . . ?
C13 P1 C1 C6 49.7(5) . . . . ?
C13 P1 C7 C12 54.2(6) . . . . ?
C13 P1 C7 C8 -129.4(5) . . . . ?
C14 C15 C13 P1 -178.3(6) 7_667 . . . ?
C14 C15 C13 C14 -0.8(12) 7_667 . . . ?
C1 P1 C13 C15 91.3(5) . . . . ?
C1 P1 C13 C14 -86.2(7) . . . . ?
C1 P1 C7 C12 161.0(5) . . . . ?
C1 P1 C7 C8 -22.6(6) . . . . ?
C1 C2 C3 C4 0.5(9) . . . . ?
C1 C6 C5 C4 2.3(10) . . . . ?
C2 C1 C6 C5 -2.4(9) . . . . ?
C6 C1 C2 C3 0.9(9) . . . . ?
C7 P1 C13 C15 -160.8(5) . . . . ?
C7 P1 C13 C14 21.7(7) . . . . ?
C7 P1 C1 C2 126.9(5) . . . . ?
C7 P1 C1 C6 -58.7(5) . . . . ?
C7 C12 C11 C10 2.8(9) . . . . ?
C12 C7 C8 C9 -1.4(9) . . . . ?
C10 C9 C8 C7 4.4(9) . . . . ?
C8 C9 C10 C11 -3.8(10) . . . . ?
C8 C7 C12 C11 -2.2(9) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C5 C4 C3 C2 -0.6(10) . . . . ?


_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_93.9kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.499 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell. 
;
_vrf_PLAT088_93.9kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.63 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell.
;
_vrf_PLAT911_93.9kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 807 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell.
;
####################################################################### 
# 
# 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_97-9kbar
_database_code_depnum_ccdc_archive 'CCDC 1429753'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-10xwithmodel

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 Au2 Cl2 P2'
_chemical_oxdiff_usercomment     
'clear block crystal mounted in 4:1 MeOH/EtOH, Ps = 97.2 kbar'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9198(6)
_cell_length_b                   12.3906(7)
_cell_length_c                   10.5027(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.853(5)
_cell_angle_gamma                90
_cell_volume                     2002.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3834
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.3440
_cell_measurement_theta_min      2.0910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.088
_exptl_absorpt_correction_T_max  0.4308
_exptl_absorpt_correction_T_min  0.3754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0643 before and 0.0541 after correction. 
The Ratio of minimum to maximum transmission is 0.8714. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.499
_diffrn_reflns_Laue_measured_fraction_max 0.444
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8481
_diffrn_reflns_point_group_measured_fraction_full 0.499
_diffrn_reflns_point_group_measured_fraction_max 0.444
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.444
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -3.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    3.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 34
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144379000
_diffrn_orient_matrix_UB_12      0.0355667000
_diffrn_orient_matrix_UB_13      0.0429661000
_diffrn_orient_matrix_UB_21      0.0136391000
_diffrn_orient_matrix_UB_22      -0.0374780000
_diffrn_orient_matrix_UB_23      0.0522329000
_diffrn_orient_matrix_UB_31      0.0415834000
_diffrn_orient_matrix_UB_32      0.0246302000
_diffrn_orient_matrix_UB_33      0.0175529000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                961
_reflns_number_total             1075
_reflns_odcompleteness_completeness 48.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1075
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      36.452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+15.1861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0538
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C7-C8 = C9-C10 = C11-C12
 1.39 with sigma of 0.02
 C1-C2 = C3-C4 = C5-C6
 1.39 with sigma of 0.02
 C9-C8 = C7-C12 = C11-C10
 1.39 with sigma of 0.01
 C1-C2 = C3-C4 = C5-C6
 1.39 with sigma of 0.01
 C14-C13 = C15-C13
 1.39 with sigma of 0.01
 C8-C7 \\sim C9-C8 \\sim C10-C9 \\sim C11-C10 \\sim C12-C11 \\sim C12-C7
 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C3-C4 \\sim C5-C4 \\sim C6-C5 \\sim C1-C6
 with sigma of 0.02
 C14-C13 \\sim C15-C13
 with sigma of 0.02
 C15-C13 \\sim C15-C14_$1
 with sigma of 0.02
 C15-C14_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.54912(2) 0.73607(2) 0.64067(3) 0.02296(13) Uani 1 1 d . U . . .
Cl1 Cl 0.44192(12) 0.83871(17) 0.5174(2) 0.0311(6) Uani 1 1 d . U . . .
P1 P 0.65806(12) 0.63125(16) 0.7403(2) 0.0209(5) Uani 1 1 d . U . . .
C15 C 0.7137(4) 0.8067(5) 0.8832(8) 0.0211(19) Uani 1 1 d D U . . .
H15 H 0.6871 0.8442 0.8068 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6181(4) 0.3121(6) 0.7673(8) 0.0259(18) Uani 1 1 d D U . . .
H9 H 0.6337 0.2479 0.7336 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7089(4) 0.6949(5) 0.8873(7) 0.0195(17) Uani 1 1 d D U . . .
C14 C 0.7411(5) 0.6385(6) 1.0046(7) 0.0216(19) Uani 1 1 d D U . . .
H14 H 0.7325 0.5644 1.0077 0.026 Uiso 1 1 calc R . . . .
C1 C 0.7479(4) 0.6019(5) 0.6734(7) 0.0197(15) Uani 1 1 d D U . . .
C2 C 0.7533(5) 0.6345(6) 0.5507(7) 0.0218(16) Uani 1 1 d D U . . .
H2 H 0.7066 0.6700 0.4949 0.026 Uiso 1 1 calc R . . . .
C6 C 0.8181(4) 0.5496(6) 0.7571(8) 0.0233(17) Uani 1 1 d D U . . .
H6 H 0.8152 0.5296 0.8413 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6270(4) 0.5038(6) 0.7883(7) 0.0196(16) Uani 1 1 d D U . . .
C12 C 0.5776(4) 0.5012(6) 0.8774(7) 0.0237(17) Uani 1 1 d D U . . .
H12 H 0.5659 0.5646 0.9171 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5660(5) 0.3108(6) 0.8522(8) 0.0287(19) Uani 1 1 d D U . . .
H10 H 0.5440 0.2455 0.8730 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8951(5) 0.5623(6) 0.5923(8) 0.030(2) Uani 1 1 d D U . . .
H4 H 0.9449 0.5497 0.5639 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6474(4) 0.4096(6) 0.7319(8) 0.0238(18) Uani 1 1 d D U . . .
H8 H 0.6806 0.4120 0.6708 0.029 Uiso 1 1 calc R . . . .
C3 C 0.8258(5) 0.6154(6) 0.5107(8) 0.0279(18) Uani 1 1 d D U . . .
H3 H 0.8291 0.6381 0.4278 0.034 Uiso 1 1 calc R . . . .
C5 C 0.8915(4) 0.5274(6) 0.7160(8) 0.0243(18) Uani 1 1 d D U . . .
H5 H 0.9377 0.4898 0.7700 0.029 Uiso 1 1 calc R . . . .
C11 C 0.5455(5) 0.4051(6) 0.9077(8) 0.029(2) Uani 1 1 d D U . . .
H11 H 0.5100 0.4031 0.9655 0.035 Uiso 1 1 calc R . . . .


_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 Au1 3.0920(8) 2_656 ?
Au1 Cl1 2.2524(18) . ?
Au1 P1 2.2044(19) . ?
P1 C13 1.738(7) . ?
P1 C1 1.786(8) . ?
P1 C7 1.767(8) . ?
C15 H15 0.9300 . ?
C15 C13 1.389(7) . ?
C15 C14 1.391(10) 7_667 ?
C9 H9 0.9300 . ?
C9 C10 1.365(9) . ?
C9 C8 1.380(7) . ?
C13 C14 1.395(7) . ?
C14 C15 1.391(10) 7_667 ?
C14 H14 0.9300 . ?
C1 C2 1.374(7) . ?
C1 C6 1.392(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.374(7) . ?
C7 C12 1.368(7) . ?
C7 C8 1.385(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.365(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(7) . ?
C4 C5 1.384(9) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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
Cl1 Au1 Au1 88.51(6) . 2_656 ?
P1 Au1 Au1 97.68(6) . 2_656 ?
P1 Au1 Cl1 173.46(9) . . ?
C13 P1 Au1 106.5(2) . . ?
C13 P1 C1 101.8(3) . . ?
C13 P1 C7 104.6(3) . . ?
C1 P1 Au1 123.1(2) . . ?
C7 P1 Au1 114.7(2) . . ?
C7 P1 C1 104.0(3) . . ?
C13 C15 H15 120.6 . . ?
C13 C15 C14 118.8(6) . 7_667 ?
C14 C15 H15 120.6 7_667 . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.3(7) . . ?
C8 C9 H9 120.3 . . ?
C15 C13 P1 116.2(5) . . ?
C15 C13 C14 121.1(6) . . ?
C14 C13 P1 122.6(5) . . ?
C15 C14 C13 119.8(7) 7_667 . ?
C15 C14 H14 120.1 7_667 . ?
C13 C14 H14 120.1 . . ?
C2 C1 P1 123.9(5) . . ?
C2 C1 C6 119.8(7) . . ?
C6 C1 P1 116.1(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(7) . . ?
C5 C6 H6 119.9 . . ?
C12 C7 P1 117.9(5) . . ?
C12 C7 C8 120.9(7) . . ?
C8 C7 P1 121.1(6) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(7) . . ?
C11 C12 H12 120.2 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(8) . . ?
C11 C10 H10 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 C5 C4 118.4(7) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C12 C11 C10 119.8(8) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 -37.1(6) . . . . ?
Au1 P1 C13 C14 141.0(6) . . . . ?
Au1 P1 C1 C2 -5.5(7) . . . . ?
Au1 P1 C1 C6 169.7(4) . . . . ?
Au1 P1 C7 C12 -62.0(5) . . . . ?
Au1 P1 C7 C8 114.3(5) . . . . ?
P1 C13 C14 C15 175.7(7) . . . 7_667 ?
P1 C1 C2 C3 175.5(5) . . . . ?
P1 C1 C6 C5 -177.5(5) . . . . ?
P1 C7 C12 C11 174.0(5) . . . . ?
P1 C7 C8 C9 -176.7(5) . . . . ?
C15 C13 C14 C15 -6.3(12) . . . 7_667 ?
C9 C10 C11 C12 0.1(11) . . . . ?
C13 P1 C1 C2 -124.4(6) . . . . ?
C13 P1 C1 C6 50.8(6) . . . . ?
C13 P1 C7 C12 54.4(6) . . . . ?
C13 P1 C7 C8 -129.3(6) . . . . ?
C14 C15 C13 P1 -175.6(7) 7_667 . . . ?
C14 C15 C13 C14 6.2(12) 7_667 . . . ?
C1 P1 C13 C15 92.9(6) . . . . ?
C1 P1 C13 C14 -88.9(7) . . . . ?
C1 P1 C7 C12 160.9(5) . . . . ?
C1 P1 C7 C8 -22.9(6) . . . . ?
C1 C2 C3 C4 0.4(11) . . . . ?
C1 C6 C5 C4 2.7(10) . . . . ?
C2 C1 C6 C5 -2.1(10) . . . . ?
C6 C1 C2 C3 0.5(10) . . . . ?
C7 P1 C13 C15 -159.0(6) . . . . ?
C7 P1 C13 C14 19.1(8) . . . . ?
C7 P1 C1 C2 127.0(6) . . . . ?
C7 P1 C1 C6 -57.8(6) . . . . ?
C7 C12 C11 C10 2.6(10) . . . . ?
C12 C7 C8 C9 -0.6(10) . . . . ?
C10 C9 C8 C7 3.2(10) . . . . ?
C8 C9 C10 C11 -3.0(10) . . . . ?
C8 C7 C12 C11 -2.3(10) . . . . ?
C3 C4 C5 C6 -1.8(11) . . . . ?
C5 C4 C3 C2 0.2(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_97.9kbar       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.499 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_97.9kbar            
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.60 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT411_97.9kbar            
;
PROBLEM: Short Inter H...H Contact H5 .. H6 .. 1.98 Ang.
RESPONSE: In high pressure experiments the void space between 
molecules is compressed, resulting in shortened intermolecular contacts.
;
_vrf_PLAT911_97.9kbar            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 802 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_102-2kbar
_database_code_depnum_ccdc_archive 'CCDC 1429754'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
# crystal 2
# data_digold-dichloride-11xwithmodel

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 Au2 Cl2 P2'
_chemical_oxdiff_usercomment     
'digold crystal mounted in 4:1 MeOH/EtOH, Ps = 102.4 kbar'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8861(4)
_cell_length_b                   12.3656(5)
_cell_length_c                   10.4819(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.901(4)
_cell_angle_gamma                90
_cell_volume                     1989.83(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3803
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.4370
_cell_measurement_theta_min      2.0980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.184
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
 wR2(int) was 0.0595 before and 0.0539 after correction. 
The Ratio of minimum to maximum transmission is 0.9115.
 The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.474
_diffrn_reflns_Laue_measured_fraction_max 0.441
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8081
_diffrn_reflns_point_group_measured_fraction_full 0.474
_diffrn_reflns_point_group_measured_fraction_max 0.441
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.474
_diffrn_measured_fraction_theta_max 0.441
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -7.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    3.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 34
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0144281000
_diffrn_orient_matrix_UB_12      0.0356429000
_diffrn_orient_matrix_UB_13      -0.0430613000
_diffrn_orient_matrix_UB_21      -0.0131853000
_diffrn_orient_matrix_UB_22      -0.0378560000
_diffrn_orient_matrix_UB_23      -0.0521322000
_diffrn_orient_matrix_UB_31      -0.0418573000
_diffrn_orient_matrix_UB_32      0.0241972000
_diffrn_orient_matrix_UB_33      -0.0182355000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                901
_reflns_number_total             1021
_reflns_odcompleteness_completeness 46.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1021
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+14.9042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0515
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C1 = C3-C2 = C4-C3 = C5-C4 = C6-C5 = C6-C1
 1.39 with sigma of 0.01
 C9-C8 = C9-C10 = C11-C10 = C12-C11 = C7-C12 = C8-C7
 1.39 with sigma of 0.01
 C15-C13 = C14-C13
 1.39 with sigma of 0.01
 C14-C15_$1 \\sim C13_$1-C14_$1 \\sim C15-C13
 with sigma of 0.02
 C9-C10 \\sim C11-C12 \\sim C7-C8
 with sigma of 0.02
 C2-C1 \\sim C6-C5 \\sim C4-C3
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.45144(2) 0.26374(2) 0.35942(3) 0.02323(13) Uani 1 1 d . U . . .
Cl1 Cl 0.55889(12) 0.16099(17) 0.4833(2) 0.0314(6) Uani 1 1 d . U . . .
P1 P 0.34214(12) 0.36893(16) 0.2602(2) 0.0206(5) Uani 1 1 d . U . . .
C15 C 0.2842(4) 0.1948(5) 0.1162(8) 0.0210(19) Uani 1 1 d D U . . .
H15 H 0.3077 0.1582 0.1949 0.025 Uiso 1 1 calc R . . . .
C9 C 0.3814(5) 0.6884(6) 0.2333(8) 0.0267(18) Uani 1 1 d D U . . .
H9 H 0.3656 0.7526 0.2670 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2901(4) 0.3054(5) 0.1108(7) 0.0191(16) Uani 1 1 d D U . . .
C14 C 0.2567(5) 0.3615(6) -0.0042(6) 0.0225(19) Uani 1 1 d D U . . .
H14 H 0.2617 0.4364 -0.0063 0.027 Uiso 1 1 calc R . . . .
C1 C 0.2522(4) 0.3984(5) 0.3272(7) 0.0199(15) Uani 1 1 d D U . . .
C2 C 0.2474(4) 0.3652(6) 0.4503(7) 0.0219(16) Uani 1 1 d D U . . .
H2 H 0.2943 0.3301 0.5065 0.026 Uiso 1 1 calc R . . . .
C6 C 0.1819(4) 0.4517(6) 0.2433(8) 0.0242(18) Uani 1 1 d D U . . .
H6 H 0.1852 0.4727 0.1596 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3733(4) 0.4962(6) 0.2122(7) 0.0214(17) Uani 1 1 d D U . . .
C12 C 0.4228(4) 0.4989(6) 0.1236(8) 0.0259(18) Uani 1 1 d D U . . .
H12 H 0.4349 0.4352 0.0847 0.031 Uiso 1 1 calc R . . . .
C10 C 0.4340(5) 0.6896(6) 0.1477(8) 0.0297(19) Uani 1 1 d D U . . .
H10 H 0.4560 0.7551 0.1271 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1046(5) 0.4385(6) 0.4077(8) 0.031(2) Uani 1 1 d D U . . .
H4 H 0.0548 0.4521 0.4363 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3524(5) 0.5904(6) 0.2685(8) 0.0243(19) Uani 1 1 d D U . . .
H8 H 0.3190 0.5877 0.3296 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1732(4) 0.3844(6) 0.4894(8) 0.0288(18) Uani 1 1 d D U . . .
H3 H 0.1691 0.3607 0.5718 0.035 Uiso 1 1 calc R . . . .
C5 C 0.1084(4) 0.4731(6) 0.2834(7) 0.0226(17) Uani 1 1 d D U . . .
H5 H 0.0619 0.5099 0.2286 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4548(5) 0.5954(6) 0.0915(8) 0.029(2) Uani 1 1 d D U . . .
H11 H 0.4900 0.5974 0.0330 0.035 Uiso 1 1 calc R . . . .


_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 Au1 3.0761(8) 2_655 ?
Au1 Cl1 2.2524(18) . ?
Au1 P1 2.2047(18) . ?
P1 C13 1.757(7) . ?
P1 C1 1.785(8) . ?
P1 C7 1.761(8) . ?
C15 H15 0.9300 . ?
C15 C13 1.373(7) . ?
C15 C14 1.376(9) 7 ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C9 C8 1.380(8) . ?
C13 C14 1.374(7) . ?
C14 C15 1.376(9) 7 ?
C14 H14 0.9300 . ?
C1 C2 1.375(7) . ?
C1 C6 1.396(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.365(7) . ?
C7 C12 1.363(8) . ?
C7 C8 1.384(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(7) . ?
C4 C5 1.388(8) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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
Cl1 Au1 Au1 88.78(6) . 2_655 ?
P1 Au1 Au1 97.66(6) . 2_655 ?
P1 Au1 Cl1 173.20(9) . . ?
C13 P1 Au1 106.8(2) . . ?
C13 P1 C1 101.6(3) . . ?
C13 P1 C7 104.4(3) . . ?
C1 P1 Au1 123.2(2) . . ?
C7 P1 Au1 114.6(2) . . ?
C7 P1 C1 104.0(3) . . ?
C13 C15 H15 120.3 . . ?
C13 C15 C14 119.4(6) . 7 ?
C14 C15 H15 120.3 7 . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.1(7) . . ?
C8 C9 H9 120.5 . . ?
C15 C13 P1 115.5(5) . . ?
C15 C13 C14 121.6(6) . . ?
C14 C13 P1 122.9(5) . . ?
C15 C14 H14 120.5 7 . ?
C13 C14 C15 118.9(7) . 7 ?
C13 C14 H14 120.5 . . ?
C2 C1 P1 123.5(5) . . ?
C2 C1 C6 120.2(7) . . ?
C6 C1 P1 116.1(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C12 C7 P1 118.1(5) . . ?
C12 C7 C8 120.9(7) . . ?
C8 C7 P1 121.0(6) . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.3(7) . . ?
C11 C12 H12 119.9 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(8) . . ?
C5 C4 H4 119.5 . . ?
C9 C8 C7 119.4(8) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C5 C4 118.4(7) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 38.3(6) . . . . ?
Au1 P1 C13 C14 -142.1(6) . . . . ?
Au1 P1 C1 C2 5.5(7) . . . . ?
Au1 P1 C1 C6 -170.0(4) . . . . ?
Au1 P1 C7 C12 61.5(6) . . . . ?
Au1 P1 C7 C8 -114.8(5) . . . . ?
P1 C13 C14 C15 -179.0(6) . . . 7 ?
P1 C1 C2 C3 -175.0(5) . . . . ?
P1 C1 C6 C5 176.8(5) . . . . ?
P1 C7 C12 C11 -174.5(5) . . . . ?
P1 C7 C8 C9 176.9(5) . . . . ?
C15 C13 C14 C15 0.6(12) . . . 7 ?
C9 C10 C11 C12 -0.7(11) . . . . ?
C13 P1 C1 C2 124.7(6) . . . . ?
C13 P1 C1 C6 -50.8(6) . . . . ?
C13 P1 C7 C12 -55.0(6) . . . . ?
C13 P1 C7 C8 128.7(6) . . . . ?
C14 C15 C13 P1 179.1(6) 7 . . . ?
C14 C15 C13 C14 -0.6(12) 7 . . . ?
C1 P1 C13 C15 -92.0(6) . . . . ?
C1 P1 C13 C14 87.7(7) . . . . ?
C1 P1 C7 C12 -161.1(5) . . . . ?
C1 P1 C7 C8 22.6(6) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C1 C6 C5 C4 -1.4(11) . . . . ?
C2 C1 C6 C5 1.1(10) . . . . ?
C6 C1 C2 C3 0.4(10) . . . . ?
C7 P1 C13 C15 160.1(5) . . . . ?
C7 P1 C13 C14 -20.3(8) . . . . ?
C7 P1 C1 C2 -127.1(6) . . . . ?
C7 P1 C1 C6 57.3(6) . . . . ?
C7 C12 C11 C10 -1.8(11) . . . . ?
C12 C7 C8 C9 0.6(11) . . . . ?
C10 C9 C8 C7 -3.1(10) . . . . ?
C8 C9 C10 C11 3.1(11) . . . . ?
C8 C7 C12 C11 1.8(10) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C5 C4 C3 C2 1.2(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_102.2kbar      
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.474 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_102.2kbar           
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.26 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT411_102.2kbar           
;
PROBLEM: Short Inter H...H Contact H11 .. H12 .. 1.97 Ang.
RESPONSE: In high pressure experiments the void space between 
molecules is compressed, resulting in shortened intermolecular contacts.
;
_vrf_PLAT911_102.2kbar           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 848 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
####################################################################### 
# 
# 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_106-2kbar
_database_code_depnum_ccdc_archive 'CCDC 1429755'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
#crystal 2
# data_digold-dichloride-12xwithmodel

_refine_special_details          
;
The completeness of the data is severely 
restricted by the presence of the diamond anvil cell. 
All atoms could be refined anisotropically 
but this may result in alerts relating to low data/parameter ratios. 
;
_audit_creation_date             2014-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 Au2 Cl1 P2'
_chemical_oxdiff_usercomment     
"clear block crystal of Neda's in 4:1 MeOH/EtOH, Ps = 105 kbar"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8107(7)
_cell_length_b                   12.3314(8)
_cell_length_c                   10.4704(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.924(7)
_cell_angle_gamma                90
_cell_volume                     1972.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9760
_cell_measurement_theta_min      2.1060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.318
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0569 before and 0.0513 after correction. 
The Ratio of minimum to maximum transmission is 0.8820. 
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.481
_diffrn_reflns_Laue_measured_fraction_max 0.445
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8126
_diffrn_reflns_point_group_measured_fraction_full 0.481
_diffrn_reflns_point_group_measured_fraction_max 0.445
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.716
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.481
_diffrn_measured_fraction_theta_max 0.445
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   -7.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega    3.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 34
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0145892000
_diffrn_orient_matrix_UB_12      0.0356311000
_diffrn_orient_matrix_UB_13      0.0433537000
_diffrn_orient_matrix_UB_21      0.0127744000
_diffrn_orient_matrix_UB_22      -0.0381609000
_diffrn_orient_matrix_UB_23      0.0519074000
_diffrn_orient_matrix_UB_31      0.0420514000
_diffrn_orient_matrix_UB_32      0.0241195000
_diffrn_orient_matrix_UB_33      0.0191355000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                887
_reflns_number_total             1027
_reflns_odcompleteness_completeness 46.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.831
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1027
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+47.8510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0613
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C15-C13 = C14-C13
 1.39 with sigma of 0.01
 C14-C15_$1 \\sim C14-C13 \\sim C15-C13
 with sigma of 0.02
 C11-C10 \\sim C9-C10 \\sim C9-C8 \\sim C8-C7 \\sim C7-C12 \\sim C12-C11
 with sigma of 0.02
 C2-C1 \\sim C6-C1 \\sim C6-C5 \\sim C5-C4 \\sim C4-C3 \\sim C3-C2
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.45211(3) 0.26401(3) 0.35946(5) 0.02434(16) Uani 1 1 d . U . . .
Cl1 Cl 0.55926(17) 0.1613(2) 0.4853(3) 0.0332(8) Uani 1 1 d . U . . .
P1 P 0.34261(17) 0.3696(2) 0.2600(3) 0.0223(7) Uani 1 1 d . U . . .
C15 C 0.2841(6) 0.1942(6) 0.1150(11) 0.021(3) Uani 1 1 d D U . . .
H15 H 0.3079 0.1574 0.1936 0.025 Uiso 1 1 calc R . . . .
C9 C 0.3815(6) 0.6878(9) 0.2325(11) 0.027(2) Uani 1 1 d D U . . .
H9 H 0.3648 0.7523 0.2650 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2911(6) 0.3053(6) 0.1105(10) 0.022(2) Uani 1 1 d D U . . .
C14 C 0.2573(7) 0.3621(8) -0.0048(9) 0.024(3) Uani 1 1 d D U . . .
H14 H 0.2627 0.4371 -0.0072 0.029 Uiso 1 1 calc R . . . .
C1 C 0.2523(6) 0.3993(8) 0.3281(10) 0.021(2) Uani 1 1 d D U . . .
C2 C 0.2464(6) 0.3677(8) 0.4513(10) 0.022(2) Uani 1 1 d D U . . .
H2 H 0.2938 0.3335 0.5080 0.027 Uiso 1 1 calc R . . . .
C6 C 0.1819(6) 0.4522(8) 0.2440(11) 0.025(2) Uani 1 1 d D U . . .
H6 H 0.1850 0.4738 0.1602 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3736(6) 0.4955(8) 0.2124(10) 0.022(2) Uani 1 1 d D U . . .
C12 C 0.4231(6) 0.4989(8) 0.1232(11) 0.023(2) Uani 1 1 d D U . . .
H12 H 0.4358 0.4350 0.0849 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4348(6) 0.6884(9) 0.1477(11) 0.027(2) Uani 1 1 d D U . . .
H10 H 0.4584 0.7539 0.1292 0.033 Uiso 1 1 calc R . . . .
C4 C 0.1030(7) 0.4378(9) 0.4086(11) 0.032(3) Uani 1 1 d D U . . .
H4 H 0.0521 0.4503 0.4352 0.039 Uiso 1 1 calc R . . . .
C8 C 0.3536(6) 0.5904(8) 0.2682(11) 0.025(2) Uani 1 1 d D U . . .
H8 H 0.3209 0.5880 0.3304 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1723(6) 0.3855(8) 0.4923(11) 0.027(2) Uani 1 1 d D U . . .
H3 H 0.1688 0.3625 0.5754 0.032 Uiso 1 1 calc R . . . .
C5 C 0.1085(6) 0.4721(8) 0.2854(11) 0.025(2) Uani 1 1 d D U . . .
H5 H 0.0617 0.5090 0.2304 0.030 Uiso 1 1 calc R . . . .
C11 C 0.4542(7) 0.5954(8) 0.0896(12) 0.030(3) Uani 1 1 d D U . . .
H11 H 0.4877 0.5978 0.0286 0.036 Uiso 1 1 calc R . . . .


_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 Au1 3.0554(11) 2_655 ?
Au1 Cl1 2.250(2) . ?
Au1 P1 2.202(3) . ?
P1 C13 1.757(10) . ?
P1 C1 1.790(12) . ?
P1 C7 1.739(11) . ?
C15 H15 0.9300 . ?
C15 C13 1.376(8) . ?
C15 C14 1.361(11) 7 ?
C9 H9 0.9300 . ?
C9 C10 1.373(12) . ?
C9 C8 1.364(11) . ?
C13 C14 1.379(8) . ?
C14 C15 1.361(11) 7 ?
C14 H14 0.9300 . ?
C1 C2 1.374(11) . ?
C1 C6 1.391(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.363(11) . ?
C7 C12 1.365(11) . ?
C7 C8 1.381(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.367(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(11) . ?
C4 C5 1.381(12) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?

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
Cl1 Au1 Au1 89.74(9) . 2_655 ?
P1 Au1 Au1 97.26(9) . 2_655 ?
P1 Au1 Cl1 172.62(13) . . ?
C13 P1 Au1 106.4(3) . . ?
C13 P1 C1 102.3(5) . . ?
C1 P1 Au1 122.9(3) . . ?
C7 P1 Au1 114.7(3) . . ?
C7 P1 C13 104.4(4) . . ?
C7 P1 C1 104.1(5) . . ?
C13 C15 H15 119.9 . . ?
C14 C15 H15 119.9 7 . ?
C14 C15 C13 120.2(9) 7 . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(10) . . ?
C15 C13 P1 116.3(7) . . ?
C15 C13 C14 121.3(9) . . ?
C14 C13 P1 122.5(7) . . ?
C15 C14 C13 118.5(9) 7 . ?
C15 C14 H14 120.8 7 . ?
C13 C14 H14 120.8 . . ?
C2 C1 P1 124.8(7) . . ?
C2 C1 C6 119.4(10) . . ?
C6 C1 P1 115.7(8) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(10) . . ?
C5 C6 H6 120.3 . . ?
C12 C7 P1 118.5(7) . . ?
C12 C7 C8 119.8(10) . . ?
C8 C7 P1 121.6(9) . . ?
C7 C12 H12 119.6 . . ?
C7 C12 C11 120.7(10) . . ?
C11 C12 H12 119.6 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(10) . . ?
C11 C10 H10 119.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(11) . . ?
C5 C4 H4 119.7 . . ?
C9 C8 C7 120.3(11) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C2 C3 C4 118.8(11) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C6 C5 C4 120.3(10) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C12 C11 C10 118.6(11) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C15 38.9(9) . . . . ?
Au1 P1 C13 C14 -142.6(9) . . . . ?
Au1 P1 C1 C2 5.9(10) . . . . ?
Au1 P1 C1 C6 -169.8(6) . . . . ?
Au1 P1 C7 C12 61.8(8) . . . . ?
Au1 P1 C7 C8 -114.4(8) . . . . ?
P1 C13 C14 C15 -177.8(9) . . . 7 ?
P1 C1 C2 C3 -174.4(8) . . . . ?
P1 C1 C6 C5 176.2(7) . . . . ?
P1 C7 C12 C11 -175.4(7) . . . . ?
P1 C7 C8 C9 177.5(7) . . . . ?
C15 C13 C14 C15 0.6(18) . . . 7 ?
C9 C10 C11 C12 -3.6(16) . . . . ?
C13 P1 C1 C2 124.9(8) . . . . ?
C13 P1 C1 C6 -50.8(8) . . . . ?
C13 P1 C7 C12 -54.2(9) . . . . ?
C13 P1 C7 C8 129.6(8) . . . . ?
C14 C15 C13 P1 177.9(9) 7 . . . ?
C14 C15 C13 C14 -0.6(18) 7 . . . ?
C1 P1 C13 C15 -91.1(9) . . . . ?
C1 P1 C13 C14 87.4(10) . . . . ?
C1 P1 C7 C12 -161.1(7) . . . . ?
C1 P1 C7 C8 22.7(9) . . . . ?
C1 C2 C3 C4 -1.1(14) . . . . ?
C1 C6 C5 C4 -1.6(15) . . . . ?
C2 C1 C6 C5 0.3(14) . . . . ?
C6 C1 C2 C3 1.1(14) . . . . ?
C7 P1 C13 C15 160.6(8) . . . . ?
C7 P1 C13 C14 -20.9(11) . . . . ?
C7 P1 C1 C2 -126.7(8) . . . . ?
C7 P1 C1 C6 57.6(8) . . . . ?
C7 C12 C11 C10 0.3(15) . . . . ?
C12 C7 C8 C9 1.4(15) . . . . ?
C10 C9 C8 C7 -4.6(14) . . . . ?
C8 C9 C10 C11 5.8(15) . . . . ?
C8 C7 C12 C11 0.8(14) . . . . ?
C3 C4 C5 C6 1.6(15) . . . . ?
C5 C4 C3 C2 -0.2(15) . . . . ?


_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_data_106.2kbar      
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.481 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT088_106.2kbar           
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.30 Note
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
_vrf_PLAT411_106.2kbar           
;
PROBLEM: Short Inter H...H Contact H11 .. H12 .. 1.94 Ang.
RESPONSE: In high pressure experiments the void space between 
molecules is compressed, resulting in shortened intermolecular contacts.
;
_vrf_PLAT911_106.2kbar           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 826 Report
RESPONSE: Low completeness due to high pressure data collection 
in diamond anvil cell
;
# end Validation Reply Form

##=== end of cif
