# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_v04af77d
_database_code_depnum_ccdc_archive 'CCDC 1854268'
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_v04af77d            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.53 Report
RESPONSE: Some large peaks around metal ion. Analytical absorption correction didi not improve them.
;
_vrf_PLAT244_v04af77d            
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C27 Check
RESPONSE: C27 is OK.
;
_vrf_PLAT342_v04af77d            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01505 Ang.
RESPONSE: Solvent causing diffraction to be non-optimal
;
_vrf_PLAT420_v04af77d            
;
PROBLEM: D-H Without Acceptor       N6       --H6B            Please Check
RESPONSE: No Acceptor.
;
# Added during the CSD deposition process: Friday 06 July 2018 02:31 PM
# end Validation Reply Form

_audit_creation_date             2018-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 Au Br N3 P, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C23 H23 Au Br Cl3 N3 O4 P'
_chemical_formula_weight         819.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl Br Au P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8129(4)
_cell_length_b                   6.9184(2)
_cell_length_c                   29.6985(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.268(3)
_cell_angle_gamma                90
_cell_volume                     2762.33(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    173
_cell_measurement_theta_max      70.8280
_cell_measurement_theta_min      4.9890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16828
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.943
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -79.00   1.00   10.00    --  -36.75-178.00 -60.00   27
  2  ω    -84.00 -28.00   1.00   10.00    --  -36.75 114.00 -85.00   56
  3  ω    -84.00 -58.00   1.00   10.00    --  -36.75-178.00  30.00   26
  4  ω    -17.00  40.00   1.00   10.00    --   36.75 -57.00-150.00   57
  5  ω    -31.00   1.00   1.00   10.00    --   36.75 -38.00 -90.00   32
  6  ω     13.00  39.00   1.00   10.00    --   36.75  77.00-150.00   26
  7  ω     33.00  73.00   1.00   10.00    --   36.75-178.00 -90.00   40
  8  ω     26.00 106.00   1.00   10.00    --   36.75  38.00  90.00   80
  9  ω     28.00  76.00   1.00   10.00    --   36.75 -99.00 120.00   48
 10  ω    -30.00  22.00   1.00   10.00    --   36.75 -19.00 -90.00   52
 11  ω     23.00  54.00   1.00   10.00    --   36.75 -38.00 -90.00   31
 12  ω     32.00  66.00   1.00   10.00    --   36.75 -19.00 -90.00   34
 13  ω     38.00 123.00   1.00   60.00    --  107.00 -30.00-120.00   85
 14  ω     52.00  78.00   1.00   60.00    --  107.00-111.00  90.00   26
 15  ω    128.00 175.00   1.00   60.00    --  107.00  45.00  60.00   47
 16  ω     39.00  65.00   1.00   60.00    --  107.00 -95.00 120.00   26
 17  ω     52.00 141.00   1.00   60.00    --  107.00 -91.00 139.29   89
 18  ω     48.00  73.00   1.00   60.00    --  107.00 -93.00  -8.08   25
 19  ω    149.00 174.00   1.00   60.00    --  107.00  77.00 -90.00   25
 20  ω     44.00  77.00   1.00   60.00    --  107.00 -95.00  30.00   33
 21  ω    136.00 174.00   1.00   60.00    --  107.00  45.00 -90.00   38
 22  ω     78.00 137.00   1.00   60.00    --  107.00 -93.00-116.53   59
 23  ω     40.00 122.00   1.00   60.00    --  107.00 -45.00 120.00   82
 24  ω     90.00 119.00   1.00   60.00    --  107.00  45.00 -90.00   29
 25  ω     37.00 128.00   1.00   60.00    --  107.00 -30.00 -30.00   91
 26  ω     38.00  79.00   1.00   60.00    --  107.00 -95.00 -60.00   41
 27  ω     69.00 178.00   1.00   60.00    --  107.00  15.00-150.00  109
 28  ω     81.00 131.00   1.00   60.00    --  107.00 -93.00  -8.08   50
 29  ω     94.00 120.00   1.00   60.00    --  107.00 -93.00-146.13   26
 30  ω     85.00 110.00   1.00   60.00    --  107.00 -93.00  98.85   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0926990000
_diffrn_orient_matrix_UB_12      -0.0753377000
_diffrn_orient_matrix_UB_13      0.0348403000
_diffrn_orient_matrix_UB_21      -0.0327070000
_diffrn_orient_matrix_UB_22      0.1089761000
_diffrn_orient_matrix_UB_23      0.0392894000
_diffrn_orient_matrix_UB_31      -0.0588108000
_diffrn_orient_matrix_UB_32      -0.1788454000
_diffrn_orient_matrix_UB_33      0.0093066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4473
_reflns_number_total             5048
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.262
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.168
_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)+(0.0575P)²+32.1063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, Cl1, Cl1, Cl1, Cl1, O1, O1, O2, O2, O3, O3, O4, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl2, Cl3, Cl3, C27, C27, C27, C27, C27, H27A, H27A, H27B, H27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 N6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.22149(3) 0.34614(6) 0.60207(2) 0.03231(14) Uani 1 1 d . . . . .
Br7 Br 0.10719(9) -0.36261(16) 0.49155(4) 0.0472(3) Uani 1 1 d . . . . .
P1 P 0.20987(16) 0.5726(3) 0.65418(7) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.2248(6) 0.1235(11) 0.5566(3) 0.0348(17) Uani 1 1 d . . . . .
N2 N 0.3092(6) 0.0289(12) 0.5525(3) 0.0361(17) Uani 1 1 d . . . . .
N6 N 0.3514(7) -0.2730(16) 0.5225(4) 0.058(3) Uani 1 1 d . . . . .
H6A H 0.3206 -0.3743 0.5072 0.070 Uiso 1 1 d GR . . . .
H6B H 0.3900 -0.2204 0.5057 0.070 Uiso 1 1 d GR . . . .
C3 C 0.2857(7) -0.1409(14) 0.5298(3) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.1821(7) -0.1553(13) 0.5204(3) 0.0335(19) Uani 1 1 d . . . . .
C5 C 0.1485(7) 0.0140(15) 0.5373(3) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.0807 0.0455 0.5353 0.045 Uiso 1 1 calc R . . . .
C8 C 0.4059(8) 0.1195(17) 0.5679(4) 0.051(3) Uani 1 1 d . . . . .
H8A H 0.4065 0.2433 0.5520 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.4573 0.0346 0.5609 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.4193 0.1418 0.6014 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.3245(7) 0.7050(14) 0.6752(3) 0.0334(19) Uani 1 1 d . . . . .
C10 C 0.1813(7) 0.4700(13) 0.7059(3) 0.0307(18) Uani 1 1 d . . . . .
C11 C 0.1098(6) 0.7418(14) 0.6325(3) 0.0310(18) Uani 1 1 d . . . . .
C12 C 0.3399(7) 0.8086(14) 0.7171(3) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.2907 0.8072 0.7348 0.045 Uiso 1 1 calc R . . . .
C13 C 0.4271(8) 0.9126(15) 0.7324(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.4378 0.9836 0.7605 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4984(8) 0.9123(16) 0.7064(4) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.5577 0.9851 0.7168 0.057 Uiso 1 1 calc R . . . .
C15 C 0.4855(8) 0.8091(17) 0.6660(4) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.5359 0.8091 0.6490 0.057 Uiso 1 1 calc R . . . .
C16 C 0.3970(7) 0.7029(14) 0.6499(4) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.3874 0.6308 0.6220 0.045 Uiso 1 1 calc R . . . .
C17 C 0.2447(7) 0.3334(15) 0.7305(4) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.3008 0.2917 0.7197 0.049 Uiso 1 1 calc R . . . .
C18 C 0.2271(8) 0.2577(17) 0.7706(4) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.2713 0.1638 0.7874 0.057 Uiso 1 1 calc R . . . .
C19 C 0.1445(9) 0.3178(16) 0.7869(4) 0.048(3) Uani 1 1 d . . . . .
H19 H 0.1333 0.2678 0.8150 0.058 Uiso 1 1 calc R . . . .
C20 C 0.0802(9) 0.4499(19) 0.7617(4) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.0230 0.4891 0.7720 0.066 Uiso 1 1 calc R . . . .
C21 C 0.0981(8) 0.5266(16) 0.7212(4) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.0533 0.6183 0.7040 0.054 Uiso 1 1 calc R . . . .
C22 C 0.0256(7) 0.6692(15) 0.6026(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.0238 0.5393 0.5920 0.047 Uiso 1 1 calc R . . . .
C23 C -0.0566(7) 0.7906(17) 0.5882(4) 0.044(2) Uani 1 1 d . . . . .
H23 H -0.1149 0.7420 0.5679 0.053 Uiso 1 1 calc R . . . .
C24 C -0.0545(8) 0.9786(16) 0.6030(4) 0.044(2) Uani 1 1 d . . . . .
H24 H -0.1104 1.0602 0.5925 0.052 Uiso 1 1 calc R . . . .
C25 C 0.0289(7) 1.0483(15) 0.6331(4) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.0296 1.1776 0.6439 0.049 Uiso 1 1 calc R . . . .
C26 C 0.1123(7) 0.9329(14) 0.6478(3) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.1702 0.9832 0.6681 0.043 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6459(2) -0.2610(5) 0.56193(10) 0.0585(7) Uani 1 1 d . U . . .
O1 O 0.6010(14) -0.098(2) 0.5421(6) 0.142(5) Uani 1 1 d . U . . .
O2 O 0.6959(9) -0.2357(19) 0.6081(4) 0.090(3) Uani 1 1 d . U . . .
O3 O 0.7032(8) -0.3584(17) 0.5359(4) 0.089(3) Uani 1 1 d . U . . .
O4 O 0.5624(11) -0.381(3) 0.5626(6) 0.138(5) Uani 1 1 d . U . . .
Cl2 Cl 0.8322(3) 0.3502(6) 0.6582(2) 0.1102(18) Uani 1 1 d . U . . .
Cl3 Cl 0.6250(3) 0.2857(7) 0.65783(16) 0.0945(14) Uani 1 1 d . U . . .
C27 C 0.7185(12) 0.256(3) 0.6280(6) 0.080(4) Uani 1 1 d . U . . .
H27A H 0.6986 0.3219 0.5976 0.096 Uiso 1 1 calc R U . . .
H27B H 0.7265 0.1170 0.6222 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.234(2) . ?
Au1 N1 2.056(7) . ?
Br7 C4 1.859(9) . ?
P1 C9 1.812(9) . ?
P1 C10 1.816(9) . ?
P1 C11 1.813(9) . ?
N1 N2 1.367(11) . ?
N1 C5 1.317(12) . ?
N2 C3 1.357(12) . ?
N2 C8 1.451(13) . ?
N6 H6A 0.8890 . ?
N6 H6B 0.8884 . ?
N6 C3 1.340(13) . ?
C3 C4 1.398(13) . ?
C4 C5 1.395(13) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.409(13) . ?
C9 C16 1.382(13) . ?
C10 C17 1.379(14) . ?
C10 C21 1.386(13) . ?
C11 C22 1.386(13) . ?
C11 C26 1.396(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(14) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.371(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.398(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(14) . ?
C26 H26 0.9500 . ?
Cl1 O1 1.358(15) . ?
Cl1 O2 1.398(11) . ?
Cl1 O3 1.398(10) . ?
Cl1 O4 1.425(16) . ?
Cl2 C27 1.746(17) . ?
Cl3 C27 1.738(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 P1 175.3(2) . . ?
C9 P1 Au1 113.4(3) . . ?
C9 P1 C10 104.4(4) . . ?
C9 P1 C11 109.3(4) . . ?
C10 P1 Au1 112.1(3) . . ?
C11 P1 Au1 112.2(3) . . ?
C11 P1 C10 104.9(4) . . ?
N2 N1 Au1 124.4(6) . . ?
C5 N1 Au1 125.5(6) . . ?
C5 N1 N2 107.4(8) . . ?
N1 N2 C8 120.5(8) . . ?
C3 N2 N1 110.3(8) . . ?
C3 N2 C8 128.9(8) . . ?
H6A N6 H6B 108.3 . . ?
C3 N6 H6A 111.0 . . ?
C3 N6 H6B 109.1 . . ?
N2 C3 C4 106.1(8) . . ?
N6 C3 N2 125.3(9) . . ?
N6 C3 C4 128.3(9) . . ?
C3 C4 Br7 125.6(7) . . ?
C5 C4 Br7 128.2(7) . . ?
C5 C4 C3 106.2(8) . . ?
N1 C5 C4 109.9(8) . . ?
N1 C5 H5 125.0 . . ?
C4 C5 H5 125.0 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 P1 120.2(7) . . ?
C16 C9 P1 119.6(7) . . ?
C16 C9 C12 120.2(9) . . ?
C17 C10 P1 118.8(7) . . ?
C17 C10 C21 119.5(9) . . ?
C21 C10 P1 121.7(7) . . ?
C22 C11 P1 116.9(7) . . ?
C22 C11 C26 120.4(9) . . ?
C26 C11 P1 122.4(7) . . ?
C9 C12 H12 120.1 . . ?
C13 C12 C9 119.8(10) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(10) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(10) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(10) . . ?
C16 C15 H15 120.1 . . ?
C9 C16 C15 119.3(10) . . ?
C9 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C10 C17 H17 119.8 . . ?
C18 C17 C10 120.3(10) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(10) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(10) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(10) . . ?
C21 C20 H20 119.8 . . ?
C10 C21 H21 119.9 . . ?
C20 C21 C10 120.2(10) . . ?
C20 C21 H21 119.9 . . ?
C11 C22 H22 120.6 . . ?
C11 C22 C23 118.8(10) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(9) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(10) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(10) . . ?
C26 C25 H25 119.5 . . ?
C11 C26 H26 120.5 . . ?
C25 C26 C11 119.1(9) . . ?
C25 C26 H26 120.5 . . ?
O1 Cl1 O2 113.3(10) . . ?
O1 Cl1 O3 114.9(9) . . ?
O1 Cl1 O4 101.6(11) . . ?
O2 Cl1 O3 112.7(7) . . ?
O2 Cl1 O4 106.2(9) . . ?
O3 Cl1 O4 106.8(9) . . ?
Cl2 C27 H27A 109.1 . . ?
Cl2 C27 H27B 109.1 . . ?
Cl3 C27 Cl2 112.3(9) . . ?
Cl3 C27 H27A 109.1 . . ?
Cl3 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?

_olex2_date_sample_data_collection 2017-12-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, hexane'
####################################################################### 
# 
# 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_v01gr34
_database_code_depnum_ccdc_archive 'CCDC 1854271'
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT414_v01gr34             
;
PROBLEM: Short Intra D-H..H-X       H6B      ..H12              1.72 Ang.
RESPONSE: The hydrogens are added as riding. There are no peaks to determine where these should be, however the rings are not planar, so they are probably in the correct position.
;
_vrf_PLAT342_v01gr34             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02044 Ang.
RESPONSE: Solvent causing diffraction to be non-optimal.
;
_vrf_PLAT430_v01gr34             
;
PROBLEM: Short Inter D...A Contact  O1       ..O1               2.81 Ang.
RESPONSE: Some solvent disorder
;
_vrf_PLAT241_v01gr34             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C12 Check
RESPONSE: Some disorder in molecule
;
_vrf_PLAT242_v01gr34             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: Some disorder in molecule
;
_vrf_PLAT331_v01gr34             
;
PROBLEM: Small Average Phenyl C-C Dist C11      -C31            1.37 Ang.
RESPONSE: Some disorder in molecule
;
_vrf_PLAT334_v01gr34             
;
PROBLEM: Small Aver. Benzene C-C Dist C7       -C16             1.35 Ang.
RESPONSE: Some disorder in molecule
;
_vrf_PLAT420_v01gr34             
;
PROBLEM: D-H Without Acceptor       N6       --H6B            Please Check
RESPONSE: OK
;
# Added during the CSD deposition process: Friday 06 July 2018 02:31 PM
# end Validation Reply Form

_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 Au Br N3 P, Cl O4'
_chemical_formula_sum            'C27 H23 Au Br Cl N3 O4 P'
_chemical_formula_weight         796.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H95N2NaO6Si4U2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9094(6)
_cell_length_b                   16.3880(5)
_cell_length_c                   17.9115(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5550.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      69.3700
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10573
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.569
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  63.00   1.00   20.00    --   36.75 -77.00 -30.00   94
  2  ω     19.00 105.00   1.00   20.00    --   36.75  38.00-120.00   86
  3  ω     86.00 177.00   1.00   85.00    --  107.00  30.00 -90.00   91
  4  ω     79.00 134.00   1.00   85.00    --  107.00 -77.00 -90.00   55
  5  ω     46.00  71.00   1.00   85.00    --  107.00-111.00 -90.00   25
  6  ω     79.00 166.00   1.00   85.00    --  107.00 111.00 120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212004000
_diffrn_orient_matrix_UB_12      0.0449727000
_diffrn_orient_matrix_UB_13      0.0720255000
_diffrn_orient_matrix_UB_21      0.0137938000
_diffrn_orient_matrix_UB_22      0.0824457000
_diffrn_orient_matrix_UB_23      -0.0385534000
_diffrn_orient_matrix_UB_31      -0.0775608000
_diffrn_orient_matrix_UB_32      0.0020766000
_diffrn_orient_matrix_UB_33      -0.0267221000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3897
_reflns_number_total             5023
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+31.6349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Rigid bond restraints
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 Au1, Br1, P1, N1, H1, N2, N6, C3, C4, C5, H5, C7, C9, C10, C11, C12, H12, C13,
  H13, C14, C15, H15, C16, H16, C17, H17, C18, H18, C19, H19, C20, H20, C21,
 H21, C22, H22, C23, H23, C24, H24, C25, H25, C26, H26, C27, H27, C28, H28, C29,
  H29, C30, H30, C31, H31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_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 0.30104(3) 0.45204(3) 0.48091(3) 0.0672(2) Uani 1 1 d . U . . .
Br1 Br 0.79463(11) 0.23251(14) 0.37408(14) 0.1174(7) Uani 1 1 d . U . . .
P1 P 0.18425(17) 0.4730(2) 0.47192(18) 0.0625(7) Uani 1 1 d . U . . .
N1 N 0.4327(6) 0.4206(6) 0.5670(6) 0.068(2) Uani 1 1 d . U . . .
H1 H 0.4089 0.4322 0.6078 0.082 Uiso 1 1 calc R U . . .
N2 N 0.4073(5) 0.4279(6) 0.4974(6) 0.061(2) Uani 1 1 d . U . . .
N6 N 0.4512(7) 0.4076(10) 0.3772(7) 0.101(4) Uani 1 1 d . U . . .
H6A H 0.4104 0.4233 0.3584 0.121 Uiso 1 1 calc R . . . .
H6B H 0.4860 0.3931 0.3474 0.121 Uiso 1 1 calc R . . . .
C3 C 0.4602(6) 0.4058(6) 0.4507(6) 0.057(2) Uani 1 1 d . U . . .
C4 C 0.5185(6) 0.3828(6) 0.4922(6) 0.054(2) Uani 1 1 d . U . . .
C5 C 0.4983(7) 0.3935(7) 0.5656(7) 0.065(2) Uani 1 1 d . U . . .
H5 H 0.5269 0.3830 0.6081 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5859(6) 0.3496(6) 0.4625(6) 0.056(2) Uani 1 1 d . U . . .
C9 C 0.1446(6) 0.4689(7) 0.5634(7) 0.063(2) Uani 1 1 d . U . . .
C10 C 0.1599(7) 0.5705(7) 0.4327(7) 0.064(3) Uani 1 1 d . U . . .
C11 C 0.1408(7) 0.4004(8) 0.4125(7) 0.069(3) Uani 1 1 d . U . . .
C12 C 0.5924(9) 0.3218(14) 0.3917(9) 0.112(7) Uani 1 1 d . U . . .
H12 H 0.5525 0.3229 0.3595 0.135 Uiso 1 1 calc R U . . .
C13 C 0.6555(10) 0.2920(16) 0.3653(11) 0.136(9) Uani 1 1 d . U . . .
H13 H 0.6598 0.2785 0.3139 0.163 Uiso 1 1 calc R U . . .
C14 C 0.7101(7) 0.2816(8) 0.4097(8) 0.073(3) Uani 1 1 d . U . . .
C15 C 0.7060(9) 0.3063(12) 0.4802(9) 0.094(5) Uani 1 1 d . U . . .
H15 H 0.7453 0.3002 0.5128 0.113 Uiso 1 1 calc R U . . .
C16 C 0.6434(8) 0.3413(11) 0.5057(8) 0.086(4) Uani 1 1 d . U . . .
H16 H 0.6414 0.3601 0.5558 0.103 Uiso 1 1 calc R U . . .
C17 C 0.1724(8) 0.5192(9) 0.6176(8) 0.076(3) Uani 1 1 d . U . . .
H17 H 0.2102 0.5550 0.6056 0.092 Uiso 1 1 calc R U . . .
C18 C 0.1454(8) 0.5179(10) 0.6899(8) 0.082(3) Uani 1 1 d . U . . .
H18 H 0.1650 0.5529 0.7267 0.098 Uiso 1 1 calc R U . . .
C19 C 0.0911(8) 0.4670(9) 0.7085(8) 0.076(3) Uani 1 1 d . U . . .
H19 H 0.0724 0.4671 0.7577 0.091 Uiso 1 1 calc R U . . .
C20 C 0.0634(9) 0.4146(11) 0.6542(8) 0.090(4) Uani 1 1 d . U . . .
H20 H 0.0261 0.3779 0.6662 0.107 Uiso 1 1 calc R U . . .
C21 C 0.0921(7) 0.4171(9) 0.5799(8) 0.074(3) Uani 1 1 d . U . . .
H21 H 0.0737 0.3819 0.5424 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1112(8) 0.6227(8) 0.4654(8) 0.080(4) Uani 1 1 d . U . . .
H22 H 0.0879 0.6077 0.5104 0.096 Uiso 1 1 calc R U . . .
C23 C 0.0968(9) 0.6974(9) 0.4317(10) 0.094(4) Uani 1 1 d . U . . .
H23 H 0.0636 0.7336 0.4537 0.113 Uiso 1 1 calc R U . . .
C24 C 0.1300(8) 0.7188(9) 0.3670(9) 0.086(4) Uani 1 1 d . U . . .
H24 H 0.1191 0.7695 0.3439 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1783(8) 0.6690(9) 0.3355(9) 0.086(4) Uani 1 1 d . U . . .
H25 H 0.2011 0.6852 0.2907 0.103 Uiso 1 1 calc R U . . .
C26 C 0.1952(7) 0.5940(9) 0.3678(7) 0.074(3) Uani 1 1 d . U . . .
H26 H 0.2301 0.5597 0.3461 0.089 Uiso 1 1 calc R U . . .
C27 C 0.0682(8) 0.4087(9) 0.3952(8) 0.081(3) Uani 1 1 d . U . . .
H27 H 0.0417 0.4530 0.4149 0.097 Uiso 1 1 calc R U . . .
C28 C 0.0364(10) 0.3523(10) 0.3494(9) 0.093(4) Uani 1 1 d . U . . .
H28 H -0.0128 0.3564 0.3393 0.112 Uiso 1 1 calc R U . . .
C29 C 0.0737(10) 0.2917(11) 0.3191(10) 0.099(4) Uani 1 1 d . U . . .
H29 H 0.0506 0.2529 0.2881 0.119 Uiso 1 1 calc R U . . .
C30 C 0.1444(11) 0.2846(11) 0.3318(11) 0.107(5) Uani 1 1 d . U . . .
H30 H 0.1708 0.2427 0.3080 0.128 Uiso 1 1 calc R U . . .
C31 C 0.1769(9) 0.3377(10) 0.3785(9) 0.088(4) Uani 1 1 d . U . . .
H31 H 0.2260 0.3315 0.3881 0.106 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3603(3) 0.4841(5) 0.7442(3) 0.146(2) Uani 1 1 d . U . . .
O1 O 0.4283(9) 0.5048(15) 0.7300(10) 0.198(6) Uani 1 1 d . U . . .
O2 O 0.3607(11) 0.4294(16) 0.7979(11) 0.200(6) Uani 1 1 d . U . . .
O3 O 0.3197(9) 0.5462(13) 0.7820(10) 0.162(5) Uani 1 1 d . U . . .
O4 O 0.3309(9) 0.4736(13) 0.6736(8) 0.155(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.241(3) . ?
Au1 N2 2.068(10) . ?
Br1 C14 1.899(13) . ?
P1 C9 1.803(12) . ?
P1 C10 1.805(12) . ?
P1 C11 1.795(15) . ?
N1 H1 0.8800 . ?
N1 N2 1.341(15) . ?
N1 C5 1.317(16) . ?
N2 C3 1.354(15) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C3 1.327(17) . ?
C3 C4 1.382(16) . ?
C4 C5 1.380(16) . ?
C4 C7 1.484(16) . ?
C5 H5 0.9500 . ?
C7 C12 1.353(17) . ?
C7 C16 1.343(19) . ?
C9 C17 1.378(19) . ?
C9 C21 1.341(18) . ?
C10 C22 1.388(17) . ?
C10 C26 1.394(17) . ?
C11 C27 1.41(2) . ?
C11 C31 1.376(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.31(2) . ?
C14 C15 1.33(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.392(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.438(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.392(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.35(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.33(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.36(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C31 H31 0.9500 . ?
Cl1 O1 1.354(18) . ?
Cl1 O2 1.31(2) . ?
Cl1 O3 1.442(19) . ?
Cl1 O4 1.392(16) . ?

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
N2 Au1 P1 175.3(3) . . ?
C9 P1 Au1 109.8(4) . . ?
C9 P1 C10 106.3(5) . . ?
C10 P1 Au1 114.5(4) . . ?
C11 P1 Au1 113.1(4) . . ?
C11 P1 C9 108.9(6) . . ?
C11 P1 C10 103.8(6) . . ?
N2 N1 H1 124.8 . . ?
C5 N1 H1 124.8 . . ?
C5 N1 N2 110.5(10) . . ?
N1 N2 Au1 119.9(8) . . ?
N1 N2 C3 106.5(10) . . ?
C3 N2 Au1 133.0(9) . . ?
H6A N6 H6B 120.0 . . ?
C3 N6 H6A 120.0 . . ?
C3 N6 H6B 120.0 . . ?
N2 C3 C4 109.3(10) . . ?
N6 C3 N2 120.7(12) . . ?
N6 C3 C4 129.9(12) . . ?
C3 C4 C7 126.2(10) . . ?
C5 C4 C3 104.9(10) . . ?
C5 C4 C7 128.8(11) . . ?
N1 C5 C4 108.8(11) . . ?
N1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
C12 C7 C4 122.6(12) . . ?
C16 C7 C4 121.7(11) . . ?
C16 C7 C12 115.6(13) . . ?
C17 C9 P1 117.4(10) . . ?
C21 C9 P1 122.1(11) . . ?
C21 C9 C17 120.4(12) . . ?
C22 C10 P1 123.4(10) . . ?
C22 C10 C26 120.0(12) . . ?
C26 C10 P1 116.5(9) . . ?
C27 C11 P1 120.7(10) . . ?
C31 C11 P1 122.0(12) . . ?
C31 C11 C27 117.2(14) . . ?
C7 C12 H12 119.3 . . ?
C7 C12 C13 121.4(15) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(16) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 Br1 120.8(12) . . ?
C13 C14 C15 119.3(14) . . ?
C15 C14 Br1 119.8(12) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(15) . . ?
C16 C15 H15 120.4 . . ?
C7 C16 C15 122.9(14) . . ?
C7 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C9 C17 H17 119.8 . . ?
C9 C17 C18 120.4(14) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(15) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(13) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(14) . . ?
C21 C20 H20 120.5 . . ?
C9 C21 C20 120.1(14) . . ?
C9 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C10 C22 H22 120.4 . . ?
C10 C22 C23 119.2(14) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(15) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(14) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(15) . . ?
C26 C25 H25 119.5 . . ?
C10 C26 C25 118.6(13) . . ?
C10 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C11 C27 H27 120.3 . . ?
C28 C27 C11 119.4(14) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(17) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(18) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(17) . . ?
C31 C30 H30 120.2 . . ?
C11 C31 H31 119.1 . . ?
C30 C31 C11 121.9(16) . . ?
C30 C31 H31 119.1 . . ?
O1 Cl1 O3 114.7(14) . . ?
O1 Cl1 O4 103.8(11) . . ?
O2 Cl1 O1 107.6(13) . . ?
O2 Cl1 O3 98.1(13) . . ?
O2 Cl1 O4 125.6(16) . . ?
O4 Cl1 O3 107.6(11) . . ?

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 C9 C17 54.0(11) . . . . ?
Au1 P1 C9 C21 -123.3(11) . . . . ?
Au1 P1 C10 C22 -130.2(12) . . . . ?
Au1 P1 C10 C26 47.0(13) . . . . ?
Au1 P1 C11 C27 -174.3(10) . . . . ?
Au1 P1 C11 C31 1.7(13) . . . . ?
Au1 N2 C3 N6 10.4(18) . . . . ?
Au1 N2 C3 C4 -169.0(8) . . . . ?
Br1 C14 C15 C16 -179.2(14) . . . . ?
P1 C9 C17 C18 -178.6(11) . . . . ?
P1 C9 C21 C20 178.4(11) . . . . ?
P1 C10 C22 C23 178.8(13) . . . . ?
P1 C10 C26 C25 -179.9(12) . . . . ?
P1 C11 C27 C28 179.9(12) . . . . ?
P1 C11 C31 C30 -177.8(14) . . . . ?
N1 N2 C3 N6 -179.3(12) . . . . ?
N1 N2 C3 C4 1.3(12) . . . . ?
N2 N1 C5 C4 0.6(13) . . . . ?
N2 C3 C4 C5 -0.9(12) . . . . ?
N2 C3 C4 C7 175.9(10) . . . . ?
N6 C3 C4 C5 179.7(14) . . . . ?
N6 C3 C4 C7 -3(2) . . . . ?
C3 C4 C5 N1 0.2(12) . . . . ?
C3 C4 C7 C12 -14(2) . . . . ?
C3 C4 C7 C16 169.1(13) . . . . ?
C4 C7 C12 C13 179.4(19) . . . . ?
C4 C7 C16 C15 176.5(15) . . . . ?
C5 N1 N2 Au1 170.7(8) . . . . ?
C5 N1 N2 C3 -1.2(13) . . . . ?
C5 C4 C7 C12 161.6(15) . . . . ?
C5 C4 C7 C16 -14.8(19) . . . . ?
C7 C4 C5 N1 -176.5(10) . . . . ?
C7 C12 C13 C14 7(4) . . . . ?
C9 P1 C10 C22 -8.7(15) . . . . ?
C9 P1 C10 C26 168.4(11) . . . . ?
C9 P1 C11 C27 63.3(12) . . . . ?
C9 P1 C11 C31 -120.7(12) . . . . ?
C9 C17 C18 C19 0(2) . . . . ?
C10 P1 C9 C17 -70.4(12) . . . . ?
C10 P1 C9 C21 112.3(11) . . . . ?
C10 P1 C11 C27 -49.6(12) . . . . ?
C10 P1 C11 C31 126.4(12) . . . . ?
C10 C22 C23 C24 0(3) . . . . ?
C11 P1 C9 C17 178.3(10) . . . . ?
C11 P1 C9 C21 1.0(13) . . . . ?
C11 P1 C10 C22 106.0(14) . . . . ?
C11 P1 C10 C26 -76.8(12) . . . . ?
C11 C27 C28 C29 -3(2) . . . . ?
C12 C7 C16 C15 0(3) . . . . ?
C12 C13 C14 Br1 175.1(19) . . . . ?
C12 C13 C14 C15 -5(4) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C14 C15 C16 C7 2(3) . . . . ?
C16 C7 C12 C13 -4(3) . . . . ?
C17 C9 C21 C20 1(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C19 C20 C21 C9 0(2) . . . . ?
C21 C9 C17 C18 -1(2) . . . . ?
C22 C10 C26 C25 -3(2) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C10 2(2) . . . . ?
C26 C10 C22 C23 2(2) . . . . ?
C27 C11 C31 C30 -2(2) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C28 C29 C30 C31 3(3) . . . . ?
C29 C30 C31 C11 -2(3) . . . . ?
C31 C11 C27 C28 4(2) . . . . ?

_olex2_date_sample_data_collection 2016-05-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, hexane'
####################################################################### 
# 
# 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_v04af71d
_database_code_depnum_ccdc_archive 'CCDC 1854269'
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_v04af71d            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C118 Check
RESPONSE: Some disorder, not modellable
;
_vrf_PLAT342_v04af71d            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00847 Ang.
RESPONSE: Solvent causing diffraction to be non-optimal.
;
_vrf_PLAT790_v04af71d            
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note
RESPONSE: OK
;
# Added during the CSD deposition process: Friday 06 July 2018 02:31 PM
# end Validation Reply Form

_audit_creation_date             2018-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 Au N4 O P, Cl O4'
_chemical_formula_sum            'C24 H23 Au Cl N4 O5 P'
_chemical_formula_weight         710.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H120 Au4 Cl2 N26 O20 P6 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2511(11)
_cell_length_b                   14.8189(13)
_cell_length_c                   15.7353(12)
_cell_angle_alpha                66.312(8)
_cell_angle_beta                 74.845(7)
_cell_angle_gamma                66.970(8)
_cell_volume                     2584.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8023
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.1710
_cell_measurement_theta_min      3.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15895
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         3.442
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -69.00   1.00    5.00    --  -36.88-178.00-180.00   31
  2  ω    -87.00 -28.00   1.00    5.00    --  -36.88 119.00 -43.00   59
  3  ω   -108.00 -60.00   1.00    5.00    --  -36.88-178.00   0.00   48
  4  ω   -108.00 -39.00   1.00    5.00    --  -36.88 158.00 110.00   69
  5  ω     20.00 104.00   1.00    5.00    --   36.88  57.00  30.00   84
  6  ω    -27.00  14.00   1.00    5.00    --   36.88 -57.00 150.00   41
  7  ω     36.00  65.00   1.00    5.00    --   36.88 178.00 -60.00   29
  8  ω     51.00 101.00   1.00    5.00    --   36.88 178.00-180.00   50
  9  ω      8.00 108.00   1.00    5.00    --   36.88  19.00 -30.00  100
 10  ω    114.00 174.00   1.00   30.00    --  107.00  45.00 120.00   60
 11  ω     69.00 176.00   1.00   30.00    --  107.00  15.00  60.00  107
 12  ω     89.00 116.00   1.00   30.00    --  107.00 -92.00  22.03   27
 13  ω    126.00 172.00   1.00   30.00    --  107.00  30.00  90.00   46
 14  ω     39.00 114.00   1.00   30.00    --  107.00 -45.00 -90.00   75
 15  ω     42.00 124.00   1.00   30.00    --  107.00 -45.00-180.00   82
 16  ω     41.00 113.00   1.00   30.00    --  107.00 -45.00  60.00   72
 17  ω     41.00  66.00   1.00   30.00    --  107.00-111.00 -60.00   25
 18  ω     54.00 119.00   1.00   30.00    --  107.00 -30.00  90.00   65
 19  ω     61.00 124.00   1.00   30.00    --  107.00 -45.00 -30.00   63
 20  ω     51.00 143.00   1.00   30.00    --  107.00 -93.00  80.85   92
 21  ω     71.00 121.00   1.00   30.00    --  107.00 -91.00-171.33   50
 22  ω     59.00 133.00   1.00   30.00    --  107.00 -92.00 -64.15   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0705084000
_diffrn_orient_matrix_UB_12      -0.0649097000
_diffrn_orient_matrix_UB_13      0.0070740000
_diffrn_orient_matrix_UB_21      -0.0036689000
_diffrn_orient_matrix_UB_22      0.0490501000
_diffrn_orient_matrix_UB_23      -0.1064568000
_diffrn_orient_matrix_UB_31      0.1059335000
_diffrn_orient_matrix_UB_32      -0.0881918000
_diffrn_orient_matrix_UB_33      -0.0149953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8225
_reflns_number_total             9215
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.021
_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)+(0.0624P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C6A-C1AA
 1.5 with sigma of 0.02
3. Rigid bond restraints
 O1A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1A \\sim C6A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
 Sof(O1A)=Sof(H1A)=Sof(H1AC)=Sof(H1AD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(O1)=Sof(H1)=Sof(H1AA)=Sof(H1AB)=Sof(C6)=Sof(H6C)=Sof(H6D)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C1AA(H1AC,H1AD), C6(H6C,H6D), C6A(H6AA,H6AB), C127(H12A,
 H12B), C128(H12C,H12D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C105(H105), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C117(H117), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126)
6.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N106(H10A,H10B)
6.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A), O129(H129)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.18340(2) 0.34636(2) 0.33210(2) 0.03239(7) Uani 1 1 d . . . . .
P1 P 1.07725(9) 0.49937(8) 0.24586(7) 0.0272(2) Uani 1 1 d . . . . .
O1 O 1.0408(6) 0.1864(7) 0.4334(6) 0.070(3) Uani 0.661(14) 1 d . . P A 1
H1 H 0.9730 0.1953 0.4401 0.105 Uiso 0.661(14) 1 calc GR . P A 1
O1A O 1.0598(11) 0.0776(10) 0.5159(9) 0.057(4) Uani 0.339(14) 1 d . U P A 2
H1A H 0.9914 0.1002 0.5312 0.086 Uiso 0.339(14) 1 calc GR . P A 2
N1 N 1.2797(3) 0.2087(3) 0.4194(3) 0.0322(8) Uani 1 1 d . . . . .
N2 N 1.2694(3) 0.1125(3) 0.4452(3) 0.0310(7) Uani 1 1 d . . . . .
N6 N 1.3283(4) -0.0544(3) 0.5615(3) 0.0499(11) Uani 1 1 d . . . . .
H6A H 1.2912 -0.0794 0.5426 0.060 Uiso 1 1 calc R . . . .
H6B H 1.3668 -0.0945 0.6089 0.060 Uiso 1 1 calc R . . . .
N8 N 1.4996(4) 0.0293(3) 0.6676(3) 0.0459(10) Uani 1 1 d . . . . .
C1AA C 1.2135(4) 0.0899(4) 0.3915(3) 0.0413(10) Uani 1 1 d D . . . .
H1AA H 1.2594 0.0224 0.3828 0.050 Uiso 0.661(14) 1 calc R . P A 1
H1AB H 1.2081 0.1441 0.3287 0.050 Uiso 0.661(14) 1 calc R . P A 1
H1AC H 1.2374 0.0138 0.4052 0.050 Uiso 0.339(14) 1 calc R . P A 2
H1AD H 1.2333 0.1232 0.3237 0.050 Uiso 0.339(14) 1 calc R . P A 2
C3 C 1.3260(4) 0.0449(3) 0.5182(3) 0.0311(8) Uani 1 1 d . . . . .
C4 C 1.3732(4) 0.1011(3) 0.5406(3) 0.0301(8) Uani 1 1 d . . . . .
C5 C 1.3422(4) 0.2012(3) 0.4769(3) 0.0342(9) Uani 1 1 d . . . . .
H5 H 1.3628 0.2568 0.4748 0.041 Uiso 1 1 calc R . . . .
C6 C 1.1013(9) 0.0850(10) 0.4344(9) 0.049(3) Uani 0.661(14) 1 d . . P A 1
H6C H 1.0698 0.0642 0.3974 0.059 Uiso 0.661(14) 1 calc R . P A 1
H6D H 1.1025 0.0350 0.4992 0.059 Uiso 0.661(14) 1 calc R . P A 1
C6A C 1.0867(13) 0.1319(16) 0.4174(13) 0.038(5) Uani 0.339(14) 1 d D U P A 2
H6AA H 1.0627 0.2077 0.4053 0.046 Uiso 0.339(14) 1 calc R . P A 2
H6AB H 1.0480 0.1198 0.3790 0.046 Uiso 0.339(14) 1 calc R . P A 2
C7 C 1.4430(4) 0.0612(3) 0.6110(3) 0.0329(9) Uani 1 1 d . . . . .
C9 C 0.9647(3) 0.4895(3) 0.2087(3) 0.0293(8) Uani 1 1 d . . . . .
C10 C 1.0126(4) 0.5904(3) 0.3095(3) 0.0322(8) Uani 1 1 d . . . . .
C11 C 1.1524(3) 0.5668(3) 0.1410(3) 0.0291(8) Uani 1 1 d . . . . .
C12 C 0.8950(4) 0.4395(3) 0.2774(3) 0.0371(9) Uani 1 1 d . . . . .
H12 H 0.9103 0.4083 0.3404 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8032(4) 0.4352(4) 0.2542(4) 0.0430(10) Uani 1 1 d . . . . .
H13 H 0.7554 0.4015 0.3011 0.052 Uiso 1 1 calc R . . . .
C14 C 0.7821(4) 0.4804(4) 0.1621(4) 0.0458(11) Uani 1 1 d . . . . .
H14 H 0.7190 0.4783 0.1460 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8516(4) 0.5287(4) 0.0933(4) 0.0460(11) Uani 1 1 d . . . . .
H15 H 0.8370 0.5583 0.0301 0.055 Uiso 1 1 calc R . . . .
C16 C 0.9437(4) 0.5341(4) 0.1164(3) 0.0391(10) Uani 1 1 d . . . . .
H16 H 0.9913 0.5679 0.0693 0.047 Uiso 1 1 calc R . . . .
C17 C 0.9115(4) 0.6678(4) 0.2901(3) 0.0404(10) Uani 1 1 d . . . . .
H17 H 0.8710 0.6692 0.2476 0.048 Uiso 1 1 calc R . . . .
C18 C 0.8700(5) 0.7428(4) 0.3329(4) 0.0517(12) Uani 1 1 d . . . . .
H18 H 0.8016 0.7966 0.3193 0.062 Uiso 1 1 calc R . . . .
C19 C 0.9296(6) 0.7386(5) 0.3958(4) 0.0589(15) Uani 1 1 d . . . . .
H19 H 0.9019 0.7903 0.4248 0.071 Uiso 1 1 calc R . . . .
C20 C 1.0273(6) 0.6614(6) 0.4163(4) 0.0629(16) Uani 1 1 d . . . . .
H20 H 1.0667 0.6591 0.4600 0.076 Uiso 1 1 calc R . . . .
C21 C 1.0697(5) 0.5863(5) 0.3740(4) 0.0501(12) Uani 1 1 d . . . . .
H21 H 1.1375 0.5321 0.3890 0.060 Uiso 1 1 calc R . . . .
C22 C 1.1128(4) 0.6747(4) 0.1012(4) 0.0448(12) Uani 1 1 d . . . . .
H22 H 1.0462 0.7137 0.1286 0.054 Uiso 1 1 calc R . . . .
C23 C 1.1713(5) 0.7257(4) 0.0207(4) 0.0531(13) Uani 1 1 d . . . . .
H23 H 1.1452 0.7995 -0.0059 0.064 Uiso 1 1 calc R . . . .
C24 C 1.2672(5) 0.6688(4) -0.0203(3) 0.0477(12) Uani 1 1 d . . . . .
H24 H 1.3059 0.7032 -0.0761 0.057 Uiso 1 1 calc R . . . .
C25 C 1.3066(4) 0.5618(4) 0.0202(4) 0.0422(10) Uani 1 1 d . . . . .
H25 H 1.3736 0.5229 -0.0069 0.051 Uiso 1 1 calc R . . . .
C26 C 1.2488(4) 0.5107(4) 0.1006(3) 0.0352(9) Uani 1 1 d . . . . .
H26 H 1.2759 0.4370 0.1276 0.042 Uiso 1 1 calc R . . . .
Au10 Au 0.36408(2) 0.87129(2) 0.19232(2) 0.03195(7) Uani 1 1 d . . . . .
P101 P 0.26119(9) 1.02021(8) 0.10005(7) 0.0282(2) Uani 1 1 d . . . . .
O129 O 0.4842(4) 0.5666(3) 0.1539(3) 0.0539(9) Uani 1 1 d . . . . .
H129 H 0.4803 0.5061 0.1747 0.081 Uiso 1 1 calc GR . . . .
N101 N 0.4659(3) 0.7368(3) 0.2753(3) 0.0339(8) Uani 1 1 d . . . . .
N102 N 0.4566(3) 0.6395(3) 0.3035(3) 0.0337(8) Uani 1 1 d . . . . .
N106 N 0.5413(3) 0.4683(3) 0.4013(3) 0.0366(8) Uani 1 1 d . . . . .
H10A H 0.4964 0.4444 0.3905 0.044 Uiso 1 1 calc R . . . .
H10B H 0.5923 0.4258 0.4385 0.044 Uiso 1 1 calc R . . . .
N108 N 0.7353(5) 0.5533(4) 0.4844(4) 0.0587(13) Uani 1 1 d . . . . .
C103 C 0.5319(4) 0.5693(3) 0.3611(3) 0.0283(8) Uani 1 1 d . . . . .
C104 C 0.5895(4) 0.6247(3) 0.3728(3) 0.0296(8) Uani 1 1 d . . . . .
C105 C 0.5457(4) 0.7275(3) 0.3182(3) 0.0347(9) Uani 1 1 d . . . . .
H105 H 0.5690 0.7831 0.3122 0.042 Uiso 1 1 calc R . . . .
C107 C 0.6716(4) 0.5841(3) 0.4330(3) 0.0371(10) Uani 1 1 d . . . . .
C109 C 0.3260(4) 1.1196(3) 0.0640(3) 0.0317(8) Uani 1 1 d . . . . .
C110 C 0.1260(4) 1.0734(4) 0.1565(3) 0.0371(9) Uani 1 1 d . . . . .
C111 C 0.2406(4) 1.0096(3) -0.0041(3) 0.0308(8) Uani 1 1 d . . . . .
C112 C 0.3399(4) 1.1847(3) -0.0280(3) 0.0391(10) Uani 1 1 d . . . . .
H112 H 0.3177 1.1767 -0.0766 0.047 Uiso 1 1 calc R . . . .
C113 C 0.3863(4) 1.2611(4) -0.0481(4) 0.0461(11) Uani 1 1 d . . . . .
H113 H 0.3976 1.3046 -0.1110 0.055 Uiso 1 1 calc R . . . .
C114 C 0.4163(4) 1.2743(4) 0.0225(4) 0.0469(12) Uani 1 1 d . . . . .
H114 H 0.4468 1.3279 0.0081 0.056 Uiso 1 1 calc R . . . .
C115 C 0.4024(4) 1.2101(4) 0.1142(4) 0.0456(11) Uani 1 1 d . . . . .
H115 H 0.4226 1.2198 0.1628 0.055 Uiso 1 1 calc R . . . .
C116 C 0.3589(4) 1.1317(4) 0.1345(4) 0.0398(10) Uani 1 1 d . . . . .
H116 H 0.3515 1.0859 0.1971 0.048 Uiso 1 1 calc R . . . .
C117 C 0.0725(5) 1.1810(5) 0.1298(5) 0.0592(15) Uani 1 1 d . . . . .
H117 H 0.1076 1.2274 0.0823 0.071 Uiso 1 1 calc R . . . .
C118 C -0.0314(7) 1.2189(7) 0.1729(7) 0.084(2) Uani 1 1 d . . . . .
H118 H -0.0680 1.2920 0.1544 0.101 Uiso 1 1 calc R . . . .
C119 C -0.0835(5) 1.1536(8) 0.2420(5) 0.077(2) Uani 1 1 d . . . . .
H119 H -0.1555 1.1817 0.2707 0.093 Uiso 1 1 calc R . . . .
C120 C -0.0313(5) 1.0469(7) 0.2700(4) 0.067(2) Uani 1 1 d . . . . .
H120 H -0.0668 1.0014 0.3183 0.081 Uiso 1 1 calc R . . . .
C121 C 0.0738(4) 1.0069(5) 0.2265(4) 0.0467(12) Uani 1 1 d . . . . .
H121 H 0.1099 0.9338 0.2449 0.056 Uiso 1 1 calc R . . . .
C122 C 0.1383(5) 1.0499(4) -0.0352(4) 0.0453(11) Uani 1 1 d . . . . .
H122 H 0.0757 1.0853 -0.0012 0.054 Uiso 1 1 calc R . . . .
C123 C 0.1256(5) 1.0396(5) -0.1152(4) 0.0534(13) Uani 1 1 d . . . . .
H123 H 0.0551 1.0679 -0.1362 0.064 Uiso 1 1 calc R . . . .
C124 C 0.2172(5) 0.9874(5) -0.1640(4) 0.0522(13) Uani 1 1 d . . . . .
H124 H 0.2091 0.9796 -0.2187 0.063 Uiso 1 1 calc R . . . .
C125 C 0.3205(5) 0.9464(4) -0.1341(4) 0.0485(12) Uani 1 1 d . . . . .
H125 H 0.3830 0.9116 -0.1686 0.058 Uiso 1 1 calc R . . . .
C126 C 0.3320(4) 0.9565(4) -0.0542(4) 0.0426(10) Uani 1 1 d . . . . .
H126 H 0.4025 0.9272 -0.0328 0.051 Uiso 1 1 calc R . . . .
C127 C 0.3646(5) 0.6247(4) 0.2802(4) 0.0454(11) Uani 1 1 d . . . . .
H12A H 0.2941 0.6768 0.2939 0.055 Uiso 1 1 calc R . . . .
H12B H 0.3599 0.5545 0.3192 0.055 Uiso 1 1 calc R . . . .
C128 C 0.3815(5) 0.6362(4) 0.1787(4) 0.0447(11) Uani 1 1 d . . . . .
H12C H 0.3208 0.6227 0.1653 0.054 Uiso 1 1 calc R . . . .
H12D H 0.3786 0.7086 0.1400 0.054 Uiso 1 1 calc R . . . .
Cl1 Cl 0.75197(10) 0.22063(8) 0.52615(8) 0.0405(2) Uani 1 1 d . . . . .
O3 O 0.7257(6) 0.3261(3) 0.5132(5) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.8055(8) 0.1627(5) 0.6071(5) 0.127(3) Uani 1 1 d . . . . .
O5 O 0.8188(4) 0.1940(6) 0.4482(4) 0.0907(19) Uani 1 1 d . . . . .
O6 O 0.6524(6) 0.2031(7) 0.5334(6) 0.117(3) Uani 1 1 d . . . . .
Cl2 Cl 0.52905(9) 0.30538(7) 0.26479(7) 0.0329(2) Uani 1 1 d . . . . .
O7 O 0.6371(4) 0.3005(4) 0.2659(4) 0.0678(12) Uani 1 1 d . . . . .
O8 O 0.4515(4) 0.3587(3) 0.3266(3) 0.0521(9) Uani 1 1 d . . . . .
O9 O 0.4977(4) 0.3622(3) 0.1716(3) 0.0512(9) Uani 1 1 d . . . . .
O10 O 0.5228(4) 0.2017(3) 0.2937(3) 0.0489(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2342(10) . ?
Au1 N1 2.075(3) . ?
P1 C9 1.812(4) . ?
P1 C10 1.813(5) . ?
P1 C11 1.819(4) . ?
O1 H1 0.8400 . ?
O1 C6 1.395(14) . ?
O1A H1A 0.8400 . ?
O1A C6A 1.45(2) . ?
N1 N2 1.368(5) . ?
N1 C5 1.325(6) . ?
N2 C1AA 1.458(6) . ?
N2 C3 1.351(6) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C3 1.342(6) . ?
N8 C7 1.146(6) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA H1AC 0.9900 . ?
C1AA H1AD 0.9900 . ?
C1AA C6 1.481(12) . ?
C1AA C6A 1.551(15) . ?
C3 C4 1.402(6) . ?
C4 C5 1.384(6) . ?
C4 C7 1.419(6) . ?
C5 H5 0.9500 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C9 C12 1.394(6) . ?
C9 C16 1.386(6) . ?
C10 C17 1.390(7) . ?
C10 C21 1.386(7) . ?
C11 C22 1.391(6) . ?
C11 C26 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.397(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 H26 0.9500 . ?
Au10 P101 2.2233(10) . ?
Au10 N101 2.055(4) . ?
P101 C109 1.814(4) . ?
P101 C110 1.801(5) . ?
P101 C111 1.805(4) . ?
O129 H129 0.8400 . ?
O129 C128 1.420(7) . ?
N101 N102 1.374(5) . ?
N101 C105 1.333(6) . ?
N102 C103 1.343(6) . ?
N102 C127 1.476(6) . ?
N106 H10A 0.8800 . ?
N106 H10B 0.8800 . ?
N106 C103 1.337(6) . ?
N108 C107 1.154(7) . ?
C103 C104 1.407(6) . ?
C104 C105 1.383(6) . ?
C104 C107 1.418(6) . ?
C105 H105 0.9500 . ?
C109 C112 1.392(6) . ?
C109 C116 1.390(6) . ?
C110 C117 1.398(8) . ?
C110 C121 1.388(8) . ?
C111 C122 1.383(7) . ?
C111 C126 1.400(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.384(7) . ?
C113 H113 0.9500 . ?
C113 C114 1.378(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.384(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.384(7) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C117 C118 1.372(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.371(13) . ?
C119 H119 0.9500 . ?
C119 C120 1.385(12) . ?
C120 H120 0.9500 . ?
C120 C121 1.392(8) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C122 C123 1.387(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.384(8) . ?
C124 H124 0.9500 . ?
C124 C125 1.386(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.378(7) . ?
C126 H126 0.9500 . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C127 C128 1.500(7) . ?
C128 H12C 0.9900 . ?
C128 H12D 0.9900 . ?
Cl1 O3 1.400(5) . ?
Cl1 O4 1.407(6) . ?
Cl1 O5 1.412(5) . ?
Cl1 O6 1.409(6) . ?
Cl2 O7 1.410(4) . ?
Cl2 O8 1.444(4) . ?
Cl2 O9 1.444(4) . ?
Cl2 O10 1.446(3) . ?

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
N1 Au1 P1 176.01(11) . . ?
C9 P1 Au1 113.42(14) . . ?
C9 P1 C10 105.5(2) . . ?
C9 P1 C11 106.79(19) . . ?
C10 P1 Au1 111.98(14) . . ?
C10 P1 C11 104.55(19) . . ?
C11 P1 Au1 113.86(14) . . ?
C6 O1 H1 109.5 . . ?
C6A O1A H1A 109.5 . . ?
N2 N1 Au1 125.7(3) . . ?
C5 N1 Au1 125.7(3) . . ?
C5 N1 N2 106.8(3) . . ?
N1 N2 C1AA 121.7(4) . . ?
C3 N2 N1 110.4(3) . . ?
C3 N2 C1AA 127.6(4) . . ?
H6A N6 H6B 120.0 . . ?
C3 N6 H6A 120.0 . . ?
C3 N6 H6B 120.0 . . ?
N2 C1AA H1AA 108.6 . . ?
N2 C1AA H1AB 108.6 . . ?
N2 C1AA H1AC 109.8 . . ?
N2 C1AA H1AD 109.8 . . ?
N2 C1AA C6 114.7(6) . . ?
N2 C1AA C6A 109.6(8) . . ?
H1AA C1AA H1AB 107.6 . . ?
H1AC C1AA H1AD 108.2 . . ?
C6 C1AA H1AA 108.6 . . ?
C6 C1AA H1AB 108.6 . . ?
C6A C1AA H1AC 109.8 . . ?
C6A C1AA H1AD 109.8 . . ?
N2 C3 C4 106.5(4) . . ?
N6 C3 N2 124.5(4) . . ?
N6 C3 C4 128.9(4) . . ?
C3 C4 C7 126.5(4) . . ?
C5 C4 C3 105.8(4) . . ?
C5 C4 C7 127.6(4) . . ?
N1 C5 C4 110.5(4) . . ?
N1 C5 H5 124.7 . . ?
C4 C5 H5 124.7 . . ?
O1 C6 C1AA 103.9(8) . . ?
O1 C6 H6C 111.0 . . ?
O1 C6 H6D 111.0 . . ?
C1AA C6 H6C 111.0 . . ?
C1AA C6 H6D 111.0 . . ?
H6C C6 H6D 109.0 . . ?
O1A C6A C1AA 108.4(12) . . ?
O1A C6A H6AA 110.0 . . ?
O1A C6A H6AB 110.0 . . ?
C1AA C6A H6AA 110.0 . . ?
C1AA C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
N8 C7 C4 179.7(5) . . ?
C12 C9 P1 117.6(3) . . ?
C16 C9 P1 122.2(3) . . ?
C16 C9 C12 120.1(4) . . ?
C17 C10 P1 121.4(3) . . ?
C21 C10 P1 118.5(4) . . ?
C21 C10 C17 120.0(5) . . ?
C22 C11 P1 120.4(4) . . ?
C26 C11 P1 119.8(3) . . ?
C26 C11 C22 119.8(4) . . ?
C9 C12 H12 119.8 . . ?
C13 C12 C9 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C9 C16 C15 119.3(4) . . ?
C9 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C10 C17 H17 120.1 . . ?
C18 C17 C10 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C10 C21 H21 120.2 . . ?
C20 C21 C10 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
C11 C22 H22 120.1 . . ?
C11 C22 C23 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C11 C26 C25 120.1(4) . . ?
C11 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N101 Au10 P101 176.98(11) . . ?
C109 P101 Au10 109.91(14) . . ?
C110 P101 Au10 113.82(16) . . ?
C110 P101 C109 104.8(2) . . ?
C110 P101 C111 106.7(2) . . ?
C111 P101 Au10 113.15(14) . . ?
C111 P101 C109 107.9(2) . . ?
C128 O129 H129 109.5 . . ?
N102 N101 Au10 125.1(3) . . ?
C105 N101 Au10 127.6(3) . . ?
C105 N101 N102 107.0(3) . . ?
N101 N102 C127 121.1(4) . . ?
C103 N102 N101 110.4(3) . . ?
C103 N102 C127 128.0(4) . . ?
H10A N106 H10B 120.0 . . ?
C103 N106 H10A 120.0 . . ?
C103 N106 H10B 120.0 . . ?
N102 C103 C104 106.4(3) . . ?
N106 C103 N102 124.0(4) . . ?
N106 C103 C104 129.4(4) . . ?
C103 C104 C107 126.6(4) . . ?
C105 C104 C103 106.3(4) . . ?
C105 C104 C107 127.0(4) . . ?
N101 C105 C104 109.8(4) . . ?
N101 C105 H105 125.1 . . ?
C104 C105 H105 125.1 . . ?
N108 C107 C104 177.1(6) . . ?
C112 C109 P101 123.8(3) . . ?
C116 C109 P101 116.4(3) . . ?
C116 C109 C112 119.8(4) . . ?
C117 C110 P101 120.7(4) . . ?
C121 C110 P101 119.7(4) . . ?
C121 C110 C117 119.6(5) . . ?
C122 C111 P101 122.7(4) . . ?
C122 C111 C126 118.9(4) . . ?
C126 C111 P101 118.4(3) . . ?
C109 C112 H112 120.2 . . ?
C113 C112 C109 119.5(5) . . ?
C113 C112 H112 120.2 . . ?
C112 C113 H113 119.8 . . ?
C114 C113 C112 120.4(5) . . ?
C114 C113 H113 119.8 . . ?
C113 C114 H114 119.8 . . ?
C113 C114 C115 120.5(5) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 H115 120.3 . . ?
C116 C115 C114 119.5(5) . . ?
C116 C115 H115 120.3 . . ?
C109 C116 H116 119.8 . . ?
C115 C116 C109 120.3(5) . . ?
C115 C116 H116 119.8 . . ?
C110 C117 H117 120.4 . . ?
C118 C117 C110 119.2(7) . . ?
C118 C117 H117 120.4 . . ?
C117 C118 H118 119.2 . . ?
C119 C118 C117 121.5(8) . . ?
C119 C118 H118 119.2 . . ?
C118 C119 H119 120.0 . . ?
C118 C119 C120 120.1(6) . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 120.4 . . ?
C119 C120 C121 119.3(7) . . ?
C121 C120 H120 120.4 . . ?
C110 C121 C120 120.3(6) . . ?
C110 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C111 C122 H122 119.5 . . ?
C111 C122 C123 121.1(5) . . ?
C123 C122 H122 119.5 . . ?
C122 C123 H123 120.5 . . ?
C124 C123 C122 119.1(5) . . ?
C124 C123 H123 120.5 . . ?
C123 C124 H124 119.6 . . ?
C123 C124 C125 120.8(5) . . ?
C125 C124 H124 119.6 . . ?
C124 C125 H125 120.2 . . ?
C126 C125 C124 119.6(5) . . ?
C126 C125 H125 120.2 . . ?
C111 C126 H126 119.7 . . ?
C125 C126 C111 120.5(5) . . ?
C125 C126 H126 119.7 . . ?
N102 C127 H12A 109.5 . . ?
N102 C127 H12B 109.5 . . ?
N102 C127 C128 110.6(4) . . ?
H12A C127 H12B 108.1 . . ?
C128 C127 H12A 109.5 . . ?
C128 C127 H12B 109.5 . . ?
O129 C128 C127 111.9(4) . . ?
O129 C128 H12C 109.2 . . ?
O129 C128 H12D 109.2 . . ?
C127 C128 H12C 109.2 . . ?
C127 C128 H12D 109.2 . . ?
H12C C128 H12D 107.9 . . ?
O3 Cl1 O4 107.1(4) . . ?
O3 Cl1 O5 112.4(5) . . ?
O3 Cl1 O6 107.3(4) . . ?
O4 Cl1 O5 111.0(4) . . ?
O4 Cl1 O6 113.4(6) . . ?
O6 Cl1 O5 105.6(4) . . ?
O7 Cl2 O8 110.2(3) . . ?
O7 Cl2 O9 110.1(3) . . ?
O7 Cl2 O10 110.4(3) . . ?
O8 Cl2 O9 108.1(2) . . ?
O8 Cl2 O10 109.4(2) . . ?
O9 Cl2 O10 108.5(2) . . ?

_olex2_date_sample_data_collection 2017-11-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.334
_oxdiff_exptl_absorpt_empirical_full_min 0.676
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, hexane'
####################################################################### 
# 
# 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_exp_67
_database_code_depnum_ccdc_archive 'CCDC 1854270'
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_exp_67              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.973 Why?
RESPONSE: Data collected on Rigaku 007HFM, this is the maximum achievable.
;
_vrf_PLAT342_exp_67              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01198 Ang.
RESPONSE: Completeness a bit low
;
_vrf_PLAT420_exp_67              
;
PROBLEM: D-H Without Acceptor       N6       --H6B            Please Check
RESPONSE: OK
;
_vrf_PLAT790_exp_67              
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note
RESPONSE: OK
;
# Added during the CSD deposition process: Friday 06 July 2018 02:31 PM
# end Validation Reply Form

_audit_creation_date             2018-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Au Br N3 P, Cl O4'
_chemical_formula_sum            'C28 H25 Au Br Cl N3 O4 P'
_chemical_formula_weight         810.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7645(4)
_cell_length_b                   15.6061(5)
_cell_length_c                   16.4732(4)
_cell_angle_alpha                105.959(2)
_cell_angle_beta                 93.268(2)
_cell_angle_gamma                112.402(3)
_cell_volume                     2868.22(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15392
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.1420
_cell_measurement_theta_min      2.8240
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    12.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31051
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.312
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -44.00   1.00    2.00    --  -89.00  52.00-168.00   27
  2  ω   -177.00-107.00   1.00    2.00    --  -89.00  52.00-168.00   70
  3  ω    -85.00  80.00   1.00    2.00    --    0.00  52.00-120.00  165
  4  ω    -56.00  23.00   1.00    2.00    --    5.00  52.00-168.00   79
  5  ω   -125.00 -73.00   1.00    2.00    --  -89.00  52.00  90.00   52
  6  ω   -125.00 -98.00   1.00    2.00    --  -89.00  52.00 -90.00   27
  7  ω    -81.00 -10.00   1.00    2.00    --  -89.00  52.00 -90.00   71
  8  ω   -162.00-135.00   1.00    2.00    --  -89.00  52.00  30.00   27
  9  ω    -77.00 -50.00   1.00    2.00    --  -89.00  52.00  30.00   27
 10  ω   -168.00-126.00   1.00    2.00    --  -89.00  52.00 -60.00   42
 11  ω   -177.00  -8.00   1.00    2.00    --  -89.00  52.00   0.00  169
 12  ω    -62.00 -35.00   1.00    2.00    --  -89.00  52.00 120.00   27
 13  ω   -174.00-122.00   1.00    2.00    --  -89.00  52.00 150.00   52
 14  ω   -103.00 -78.00   1.00    2.00    --  -89.00  52.00 150.00   25
 15  ω    -58.00 -31.00   1.00    2.00    --  -89.00  52.00 150.00   27
 16  ω   -168.00 -65.00   1.00    2.00    --  -89.00  52.00-120.00  103
 17  ω    -57.00 -19.00   1.00    2.00    --  -89.00  52.00-120.00   38
 18  ω   -125.00 -92.00   1.00    2.00    --  -89.00  52.00  30.00   33
 19  ω    -98.00 -56.00   1.00    2.00    --  -89.00  52.00 -60.00   42
 20  ω   -163.00  -6.00   1.00    2.00    --  -89.00  52.00  60.00  157
 21  ω   -174.00-149.00   1.00    2.00    --  -89.00  52.00 120.00   25
 22  ω   -100.00 -75.00   1.00    2.00    --  -89.00  52.00 120.00   25
 23  ω   -160.00-133.00   1.00    2.00    --  -89.00  52.00 -90.00   27
 24  ω   -148.00-123.00   1.00    2.00    --  -89.00  29.00-150.00   25
 25  ω    -79.00 -29.00   1.00    2.00    --  -89.00  29.00-150.00   50
 26  ω   -113.00 -14.00   1.00    2.00    --  -89.00  43.00 -30.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0620254000
_diffrn_orient_matrix_UB_12      0.1108198000
_diffrn_orient_matrix_UB_13      0.0155228000
_diffrn_orient_matrix_UB_21      -0.0847200000
_diffrn_orient_matrix_UB_22      -0.0096060000
_diffrn_orient_matrix_UB_23      -0.0758719000
_diffrn_orient_matrix_UB_31      -0.0812457000
_diffrn_orient_matrix_UB_32      0.0184577000
_diffrn_orient_matrix_UB_33      0.0615447000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9944
_reflns_number_total             10158
_reflns_odcompleteness_completeness 97.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.173
_refine_diff_density_min         -2.718
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10158
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.107
_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)+(0.1109P)²+10.8002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Cl2, O5, O6, O7, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 N6(H6A,H6B), N106(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), N101(H101), C112(H112), C113(H113),
 C115(H115), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C127(H127), C128(H128), C129(H129), C130(H130), C131(H131)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C108(H10C,H10D,H10E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 -0.34982(2) 0.39016(2) 0.84110(2) 0.02992(12) Uani 1 1 d . . . . .
Br1 Br -0.29083(7) 0.99435(6) 1.30950(5) 0.0388(2) Uani 1 1 d . . . . .
P1 P -0.30135(15) 0.27051(13) 0.76965(12) 0.0276(4) Uani 1 1 d . . . . .
N1 N -0.3939(5) 0.5021(5) 0.9003(4) 0.0339(14) Uani 1 1 d . . . . .
N2 N -0.4863(5) 0.5139(4) 0.8671(4) 0.0317(13) Uani 1 1 d . . . . .
H2 H -0.5322 0.4756 0.8177 0.038 Uiso 1 1 calc R . . . .
N6 N -0.5897(6) 0.6138(5) 0.8987(4) 0.0376(15) Uani 1 1 d . . . . .
H6A H -0.6290 0.5748 0.8470 0.045 Uiso 1 1 d GR . . . .
H6B H -0.6359 0.6058 0.9365 0.045 Uiso 1 1 d GR . . . .
C3 C -0.4985(6) 0.5907(5) 0.9192(5) 0.0305(15) Uani 1 1 d . . . . .
C4 C -0.4104(6) 0.6329(6) 0.9907(5) 0.0337(16) Uani 1 1 d . . . . .
C5 C -0.3471(6) 0.5748(6) 0.9749(5) 0.0331(16) Uani 1 1 d . . . . .
C7 C -0.3862(6) 0.7181(5) 1.0674(5) 0.0297(15) Uani 1 1 d . . . . .
C8 C -0.2438(7) 0.5847(6) 1.0266(5) 0.0357(17) Uani 1 1 d . . . . .
H8A H -0.2660 0.5423 1.0626 0.053 Uiso 1 1 calc GR . . . .
H8B H -0.2015 0.6529 1.0632 0.053 Uiso 1 1 calc GR . . . .
H8C H -0.1946 0.5655 0.9887 0.053 Uiso 1 1 calc GR . . . .
C9 C -0.3454(6) 0.1629(5) 0.8040(5) 0.0291(15) Uani 1 1 d . . . . .
C10 C -0.1465(6) 0.3105(5) 0.7765(4) 0.0300(15) Uani 1 1 d . . . . .
C11 C -0.3645(6) 0.2283(5) 0.6572(5) 0.0271(15) Uani 1 1 d . . . . .
C12 C -0.4080(6) 0.7981(6) 1.0614(5) 0.0345(16) Uani 1 1 d . . . . .
H12 H -0.4411 0.7963 1.0076 0.041 Uiso 1 1 calc R . . . .
C13 C -0.3812(6) 0.8814(5) 1.1346(5) 0.0333(16) Uani 1 1 d . . . . .
H13 H -0.3957 0.9356 1.1305 0.040 Uiso 1 1 calc R . . . .
C14 C -0.3340(6) 0.8811(5) 1.2109(5) 0.0328(16) Uani 1 1 d . . . . .
C15 C -0.3130(7) 0.8032(6) 1.2190(5) 0.0345(16) Uani 1 1 d . . . . .
H15 H -0.2794 0.8059 1.2731 0.041 Uiso 1 1 calc R . . . .
C16 C -0.3411(7) 0.7212(6) 1.1481(5) 0.0344(17) Uani 1 1 d . . . . .
H16 H -0.3296 0.6664 1.1542 0.041 Uiso 1 1 calc R . . . .
C17 C -0.3159(7) 0.1761(6) 0.8904(5) 0.0379(17) Uani 1 1 d . . . . .
H17 H -0.2771 0.2403 0.9302 0.046 Uiso 1 1 calc R . . . .
C18 C -0.3431(9) 0.0959(7) 0.9184(5) 0.044(2) Uani 1 1 d . . . . .
H18 H -0.3193 0.1047 0.9769 0.053 Uiso 1 1 calc R . . . .
C19 C -0.4051(8) 0.0024(6) 0.8611(6) 0.045(2) Uani 1 1 d . . . . .
H19 H -0.4268 -0.0526 0.8809 0.054 Uiso 1 1 calc R . . . .
C20 C -0.4353(8) -0.0107(6) 0.7758(6) 0.0425(19) Uani 1 1 d . . . . .
H20 H -0.4771 -0.0750 0.7368 0.051 Uiso 1 1 calc R . . . .
C21 C -0.4053(7) 0.0690(6) 0.7459(5) 0.0347(16) Uani 1 1 d . . . . .
H21 H -0.4254 0.0596 0.6867 0.042 Uiso 1 1 calc R . . . .
C22 C -0.0954(7) 0.2444(6) 0.7669(5) 0.0396(18) Uani 1 1 d . . . . .
H22 H -0.1420 0.1771 0.7571 0.048 Uiso 1 1 calc R . . . .
C23 C 0.0217(7) 0.2757(6) 0.7714(5) 0.0393(18) Uani 1 1 d . . . . .
H23 H 0.0560 0.2305 0.7659 0.047 Uiso 1 1 calc R . . . .
C24 C 0.0881(7) 0.3717(7) 0.7836(5) 0.0420(19) Uani 1 1 d . . . . .
H24 H 0.1689 0.3929 0.7862 0.050 Uiso 1 1 calc R . . . .
C25 C 0.0406(7) 0.4391(7) 0.7924(6) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.0880 0.5056 0.7999 0.052 Uiso 1 1 calc R . . . .
C26 C -0.0797(7) 0.4080(6) 0.7902(6) 0.041(2) Uani 1 1 d . . . . .
H26 H -0.1135 0.4536 0.7979 0.049 Uiso 1 1 calc R . . . .
C27 C -0.3117(7) 0.1953(6) 0.5926(5) 0.0331(16) Uani 1 1 d . . . . .
H27 H -0.2385 0.1953 0.6068 0.040 Uiso 1 1 calc R . . . .
C28 C -0.3640(7) 0.1618(6) 0.5067(5) 0.0386(18) Uani 1 1 d . . . . .
H28 H -0.3276 0.1382 0.4626 0.046 Uiso 1 1 calc R . . . .
C29 C -0.4709(7) 0.1635(7) 0.4863(5) 0.044(2) Uani 1 1 d . . . . .
H29 H -0.5078 0.1396 0.4279 0.052 Uiso 1 1 calc R . . . .
C30 C -0.5235(7) 0.1996(6) 0.5499(5) 0.0408(19) Uani 1 1 d . . . . .
H30 H -0.5944 0.2034 0.5354 0.049 Uiso 1 1 calc R . . . .
C31 C -0.4712(6) 0.2306(6) 0.6362(5) 0.0327(16) Uani 1 1 d . . . . .
H31 H -0.5081 0.2532 0.6804 0.039 Uiso 1 1 calc R . . . .
Au10 Au 0.01371(2) 0.79861(2) 0.63247(2) 0.02565(12) Uani 1 1 d . . . . .
Br10 Br 0.14865(9) 0.30851(7) 0.14671(6) 0.0453(2) Uani 1 1 d . . . . .
P101 P -0.07779(15) 0.88693(12) 0.69821(11) 0.0249(4) Uani 1 1 d . . . . .
N101 N 0.1894(5) 0.7117(5) 0.6087(4) 0.0312(13) Uani 1 1 d . . . . .
H101 H 0.2263 0.7472 0.6615 0.037 Uiso 1 1 calc R . . . .
N102 N 0.0961(5) 0.7183(4) 0.5695(4) 0.0272(12) Uani 1 1 d . . . . .
N106 N -0.0288(6) 0.6381(6) 0.4311(5) 0.0447(17) Uani 1 1 d . . . . .
H10A H -0.0844 0.5801 0.4230 0.054 Uiso 1 1 d GR . . . .
H10B H -0.0537 0.6836 0.4522 0.054 Uiso 1 1 d GR . . . .
C103 C 0.0660(6) 0.6523(5) 0.4896(5) 0.0264(14) Uani 1 1 d . . . . .
C104 C 0.1411(6) 0.6053(5) 0.4780(5) 0.0295(15) Uani 1 1 d . . . . .
C105 C 0.2165(6) 0.6447(6) 0.5565(5) 0.0316(16) Uani 1 1 d . . . . .
C107 C 0.1428(6) 0.5324(5) 0.4002(5) 0.0292(15) Uani 1 1 d . . . . .
C108 C 0.3115(7) 0.6248(6) 0.5850(6) 0.0401(18) Uani 1 1 d . . . . .
H10C H 0.3841 0.6743 0.5799 0.060 Uiso 1 1 calc GR . . . .
H10D H 0.3020 0.5598 0.5494 0.060 Uiso 1 1 calc GR . . . .
H10E H 0.3128 0.6270 0.6451 0.060 Uiso 1 1 calc GR . . . .
C109 C -0.0922(6) 0.9665(5) 0.6400(4) 0.0245(13) Uani 1 1 d . . . . .
C110 C -0.2222(6) 0.8099(5) 0.7060(4) 0.0247(14) Uani 1 1 d . . . . .
C111 C -0.0019(6) 0.9670(5) 0.8057(4) 0.0258(14) Uani 1 1 d . . . . .
C112 C 0.2469(7) 0.5380(6) 0.3740(6) 0.0367(17) Uani 1 1 d . . . . .
H112 H 0.3173 0.5887 0.4078 0.044 Uiso 1 1 calc R . . . .
C113 C 0.2491(7) 0.4712(6) 0.2997(5) 0.0359(17) Uani 1 1 d . . . . .
H113 H 0.3203 0.4757 0.2825 0.043 Uiso 1 1 calc R . . . .
C114 C 0.1474(7) 0.3985(5) 0.2511(5) 0.0333(16) Uani 1 1 d . . . . .
C115 C 0.0417(7) 0.3897(5) 0.2738(5) 0.0317(16) Uani 1 1 d . . . . .
H115 H -0.0279 0.3390 0.2389 0.038 Uiso 1 1 calc R . . . .
C116 C 0.0402(6) 0.4564(5) 0.3484(5) 0.0318(16) Uani 1 1 d . . . . .
H116 H -0.0315 0.4509 0.3650 0.038 Uiso 1 1 calc R . . . .
C117 C 0.0075(7) 1.0388(6) 0.6304(5) 0.0335(16) Uani 1 1 d . . . . .
H117 H 0.0808 1.0482 0.6570 0.040 Uiso 1 1 calc R . . . .
C118 C -0.0001(6) 1.0972(5) 0.5819(5) 0.0303(15) Uani 1 1 d . . . . .
H118 H 0.0677 1.1465 0.5752 0.036 Uiso 1 1 calc R . . . .
C119 C -0.1075(7) 1.0827(5) 0.5436(5) 0.0312(16) Uani 1 1 d . . . . .
H119 H -0.1128 1.1231 0.5111 0.037 Uiso 1 1 calc R . . . .
C120 C -0.2065(6) 1.0110(6) 0.5515(5) 0.0330(16) Uani 1 1 d . . . . .
H120 H -0.2792 1.0008 0.5232 0.040 Uiso 1 1 calc R . . . .
C121 C -0.2001(6) 0.9528(5) 0.6014(5) 0.0313(15) Uani 1 1 d . . . . .
H121 H -0.2684 0.9046 0.6088 0.038 Uiso 1 1 calc R . . . .
C122 C -0.2830(7) 0.7225(5) 0.6400(5) 0.0333(16) Uani 1 1 d . . . . .
H122 H -0.2500 0.7056 0.5911 0.040 Uiso 1 1 calc R . . . .
C123 C -0.3923(6) 0.6597(6) 0.6455(6) 0.0364(17) Uani 1 1 d . . . . .
H123 H -0.4338 0.6001 0.6000 0.044 Uiso 1 1 calc R . . . .
C124 C -0.4405(6) 0.6831(6) 0.7157(5) 0.0358(18) Uani 1 1 d . . . . .
H124 H -0.5151 0.6395 0.7188 0.043 Uiso 1 1 calc R . . . .
C125 C -0.3812(6) 0.7699(6) 0.7825(6) 0.0384(18) Uani 1 1 d . . . . .
H125 H -0.4143 0.7854 0.8317 0.046 Uiso 1 1 calc R . . . .
C126 C -0.2711(6) 0.8351(6) 0.7768(5) 0.0320(16) Uani 1 1 d . . . . .
H126 H -0.2309 0.8959 0.8212 0.038 Uiso 1 1 calc R . . . .
C127 C -0.0181(7) 1.0513(5) 0.8446(5) 0.0335(16) Uani 1 1 d . . . . .
H127 H -0.0695 1.0680 0.8149 0.040 Uiso 1 1 calc R . . . .
C128 C 0.0408(8) 1.1102(6) 0.9263(5) 0.0413(19) Uani 1 1 d . . . . .
H128 H 0.0301 1.1678 0.9526 0.050 Uiso 1 1 calc R . . . .
C129 C 0.1149(7) 1.0866(6) 0.9703(5) 0.042(2) Uani 1 1 d . . . . .
H129 H 0.1544 1.1276 1.0268 0.051 Uiso 1 1 calc R . . . .
C130 C 0.1320(7) 1.0038(6) 0.9326(5) 0.0389(18) Uani 1 1 d . . . . .
H130 H 0.1833 0.9875 0.9629 0.047 Uiso 1 1 calc R . . . .
C131 C 0.0733(6) 0.9437(6) 0.8495(5) 0.0303(15) Uani 1 1 d . . . . .
H131 H 0.0853 0.8867 0.8232 0.036 Uiso 1 1 calc R . . . .
Cl1 Cl 0.28464(17) 0.76227(15) 0.83663(12) 0.0414(4) Uani 1 1 d . U . . .
O1 O 0.3938(5) 0.8013(5) 0.8935(4) 0.0465(14) Uani 1 1 d . U . . .
O2 O 0.2562(6) 0.6646(4) 0.7840(4) 0.0504(15) Uani 1 1 d . U . . .
O3 O 0.1979(7) 0.7648(10) 0.8858(6) 0.112(4) Uani 1 1 d . U . . .
O4 O 0.2892(10) 0.8193(6) 0.7832(6) 0.101(3) Uani 1 1 d . U . . .
Cl2 Cl -0.34079(15) 0.60157(13) 0.35829(11) 0.0342(4) Uani 1 1 d . U . . .
O5 O -0.3089(6) 0.5285(5) 0.3040(5) 0.0551(16) Uani 1 1 d . U . . .
O6 O -0.2462(7) 0.6931(5) 0.3902(6) 0.084(3) Uani 1 1 d . U . . .
O7 O -0.3792(9) 0.5716(6) 0.4273(5) 0.088(3) Uani 1 1 d . U . . .
O8 O -0.4302(10) 0.6062(8) 0.3078(6) 0.101(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2382(19) . ?
Au1 N1 2.048(7) . ?
Br1 C14 1.909(7) . ?
P1 C9 1.815(8) . ?
P1 C10 1.818(8) . ?
P1 C11 1.808(7) . ?
N1 N2 1.368(9) . ?
N1 C5 1.337(10) . ?
N2 H2 0.8800 . ?
N2 C3 1.338(10) . ?
N6 H6A 0.8829 . ?
N6 H6B 0.8830 . ?
N6 C3 1.393(10) . ?
C3 C4 1.393(11) . ?
C4 C5 1.412(11) . ?
C4 C7 1.477(10) . ?
C5 C8 1.460(10) . ?
C7 C12 1.405(11) . ?
C7 C16 1.399(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.389(11) . ?
C9 C21 1.393(11) . ?
C10 C22 1.396(11) . ?
C10 C26 1.376(11) . ?
C11 C27 1.379(11) . ?
C11 C31 1.402(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(11) . ?
C14 C15 1.380(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.417(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.393(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(11) . ?
C31 H31 0.9500 . ?
Au10 P101 2.2332(18) . ?
Au10 N102 2.042(6) . ?
Br10 C114 1.903(8) . ?
P101 C109 1.817(7) . ?
P101 C110 1.811(7) . ?
P101 C111 1.816(7) . ?
N101 H101 0.8800 . ?
N101 N102 1.374(8) . ?
N101 C105 1.330(10) . ?
N102 C103 1.355(9) . ?
N106 H10A 0.8805 . ?
N106 H10B 0.8800 . ?
N106 C103 1.410(10) . ?
C103 C104 1.405(10) . ?
C104 C105 1.396(11) . ?
C104 C107 1.470(11) . ?
C105 C108 1.445(10) . ?
C107 C112 1.399(11) . ?
C107 C116 1.408(10) . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C109 C117 1.394(10) . ?
C109 C121 1.396(10) . ?
C110 C122 1.388(10) . ?
C110 C126 1.387(11) . ?
C111 C127 1.394(10) . ?
C111 C131 1.381(10) . ?
C112 H112 0.9500 . ?
C112 C113 1.382(12) . ?
C113 H113 0.9500 . ?
C113 C114 1.368(11) . ?
C114 C115 1.387(11) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(11) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C117 C118 1.392(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.383(11) . ?
C119 H119 0.9500 . ?
C119 C120 1.375(11) . ?
C120 H120 0.9500 . ?
C120 C121 1.402(10) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C122 C123 1.391(11) . ?
C123 H123 0.9500 . ?
C123 C124 1.368(12) . ?
C124 H124 0.9500 . ?
C124 C125 1.387(12) . ?
C125 H125 0.9500 . ?
C125 C126 1.413(10) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C127 C128 1.379(11) . ?
C128 H128 0.9500 . ?
C128 C129 1.374(13) . ?
C129 H129 0.9500 . ?
C129 C130 1.375(13) . ?
C130 H130 0.9500 . ?
C130 C131 1.398(11) . ?
C131 H131 0.9500 . ?
Cl1 O1 1.443(6) . ?
Cl1 O2 1.423(6) . ?
Cl1 O3 1.415(9) . ?
Cl1 O4 1.402(9) . ?
Cl2 O5 1.449(7) . ?
Cl2 O6 1.405(7) . ?
Cl2 O7 1.389(8) . ?
Cl2 O8 1.410(9) . ?

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
N1 Au1 P1 176.68(19) . . ?
C9 P1 Au1 116.4(3) . . ?
C9 P1 C10 104.1(3) . . ?
C10 P1 Au1 112.7(2) . . ?
C11 P1 Au1 109.3(2) . . ?
C11 P1 C9 106.5(3) . . ?
C11 P1 C10 107.3(3) . . ?
N2 N1 Au1 123.3(5) . . ?
C5 N1 Au1 131.1(5) . . ?
C5 N1 N2 105.5(6) . . ?
N1 N2 H2 124.2 . . ?
C3 N2 N1 111.6(6) . . ?
C3 N2 H2 124.2 . . ?
H6A N6 H6B 109.1 . . ?
C3 N6 H6A 109.6 . . ?
C3 N6 H6B 109.6 . . ?
N2 C3 N6 120.8(7) . . ?
N2 C3 C4 107.5(7) . . ?
N6 C3 C4 131.6(7) . . ?
C3 C4 C5 104.6(7) . . ?
C3 C4 C7 129.2(7) . . ?
C5 C4 C7 126.2(7) . . ?
N1 C5 C4 110.7(7) . . ?
N1 C5 C8 119.6(7) . . ?
C4 C5 C8 129.6(7) . . ?
C12 C7 C4 121.0(7) . . ?
C16 C7 C4 120.8(7) . . ?
C16 C7 C12 118.3(7) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 P1 118.2(6) . . ?
C17 C9 C21 120.1(7) . . ?
C21 C9 P1 121.6(6) . . ?
C22 C10 P1 121.4(6) . . ?
C26 C10 P1 118.5(6) . . ?
C26 C10 C22 120.0(7) . . ?
C27 C11 P1 122.7(6) . . ?
C27 C11 C31 119.5(7) . . ?
C31 C11 P1 117.8(6) . . ?
C7 C12 H12 119.5 . . ?
C7 C12 C13 121.0(7) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(7) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 Br1 118.9(6) . . ?
C13 C14 C15 122.5(7) . . ?
C15 C14 Br1 118.5(6) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(7) . . ?
C16 C15 H15 120.1 . . ?
C7 C16 H16 119.7 . . ?
C15 C16 C7 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C9 C17 H17 120.0 . . ?
C18 C17 C9 119.9(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(8) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(8) . . ?
C21 C20 H20 119.7 . . ?
C9 C21 H21 120.5 . . ?
C20 C21 C9 119.1(7) . . ?
C20 C21 H21 120.5 . . ?
C10 C22 H22 119.7 . . ?
C23 C22 C10 120.7(8) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(8) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C10 C26 C25 118.9(8) . . ?
C10 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C11 C27 H27 119.5 . . ?
C11 C27 C28 120.9(7) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(8) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(8) . . ?
C31 C30 H30 120.4 . . ?
C11 C31 C30 120.2(7) . . ?
C11 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N102 Au10 P101 178.56(17) . . ?
C109 P101 Au10 111.3(2) . . ?
C110 P101 Au10 111.8(2) . . ?
C110 P101 C109 106.7(3) . . ?
C110 P101 C111 108.0(3) . . ?
C111 P101 Au10 112.8(2) . . ?
C111 P101 C109 105.8(3) . . ?
N102 N101 H101 124.4 . . ?
C105 N101 H101 124.4 . . ?
C105 N101 N102 111.1(6) . . ?
N101 N102 Au10 123.4(5) . . ?
C103 N102 Au10 130.3(5) . . ?
C103 N102 N101 105.6(6) . . ?
H10A N106 H10B 109.4 . . ?
C103 N106 H10A 109.4 . . ?
C103 N106 H10B 109.2 . . ?
N102 C103 N106 121.2(6) . . ?
N102 C103 C104 110.1(6) . . ?
C104 C103 N106 128.7(7) . . ?
C103 C104 C107 128.2(7) . . ?
C105 C104 C103 104.9(6) . . ?
C105 C104 C107 126.9(7) . . ?
N101 C105 C104 108.2(6) . . ?
N101 C105 C108 120.5(7) . . ?
C104 C105 C108 131.3(7) . . ?
C112 C107 C104 120.8(7) . . ?
C112 C107 C116 117.8(7) . . ?
C116 C107 C104 121.3(7) . . ?
C105 C108 H10C 109.5 . . ?
C105 C108 H10D 109.5 . . ?
C105 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C117 C109 P101 118.7(5) . . ?
C117 C109 C121 120.1(6) . . ?
C121 C109 P101 121.2(5) . . ?
C122 C110 P101 118.4(6) . . ?
C126 C110 P101 121.6(5) . . ?
C126 C110 C122 119.9(7) . . ?
C127 C111 P101 121.3(5) . . ?
C131 C111 P101 119.2(6) . . ?
C131 C111 C127 119.5(7) . . ?
C107 C112 H112 119.4 . . ?
C113 C112 C107 121.1(7) . . ?
C113 C112 H112 119.4 . . ?
C112 C113 H113 120.4 . . ?
C114 C113 C112 119.2(7) . . ?
C114 C113 H113 120.4 . . ?
C113 C114 Br10 119.7(6) . . ?
C113 C114 C115 122.1(7) . . ?
C115 C114 Br10 118.1(6) . . ?
C114 C115 H115 120.8 . . ?
C116 C115 C114 118.4(7) . . ?
C116 C115 H115 120.8 . . ?
C107 C116 H116 119.3 . . ?
C115 C116 C107 121.3(7) . . ?
C115 C116 H116 119.3 . . ?
C109 C117 H117 119.9 . . ?
C118 C117 C109 120.2(7) . . ?
C118 C117 H117 119.9 . . ?
C117 C118 H118 120.4 . . ?
C119 C118 C117 119.2(7) . . ?
C119 C118 H118 120.4 . . ?
C118 C119 H119 119.3 . . ?
C120 C119 C118 121.3(7) . . ?
C120 C119 H119 119.3 . . ?
C119 C120 H120 120.0 . . ?
C119 C120 C121 120.0(7) . . ?
C121 C120 H120 120.0 . . ?
C109 C121 C120 119.1(7) . . ?
C109 C121 H121 120.4 . . ?
C120 C121 H121 120.4 . . ?
C110 C122 H122 120.0 . . ?
C110 C122 C123 120.0(8) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 119.7 . . ?
C124 C123 C122 120.6(7) . . ?
C124 C123 H123 119.7 . . ?
C123 C124 H124 119.8 . . ?
C123 C124 C125 120.5(7) . . ?
C125 C124 H124 119.8 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.4(8) . . ?
C126 C125 H125 120.3 . . ?
C110 C126 C125 119.6(7) . . ?
C110 C126 H126 120.2 . . ?
C125 C126 H126 120.2 . . ?
C111 C127 H127 120.1 . . ?
C128 C127 C111 119.7(7) . . ?
C128 C127 H127 120.1 . . ?
C127 C128 H128 119.6 . . ?
C129 C128 C127 120.8(8) . . ?
C129 C128 H128 119.6 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.1(7) . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.2 . . ?
C129 C130 C131 119.7(8) . . ?
C131 C130 H130 120.2 . . ?
C111 C131 C130 120.2(7) . . ?
C111 C131 H131 119.9 . . ?
C130 C131 H131 119.9 . . ?
O2 Cl1 O1 110.7(4) . . ?
O3 Cl1 O1 109.3(5) . . ?
O3 Cl1 O2 110.0(6) . . ?
O4 Cl1 O1 110.3(5) . . ?
O4 Cl1 O2 108.4(5) . . ?
O4 Cl1 O3 108.1(8) . . ?
O6 Cl2 O5 111.3(5) . . ?
O6 Cl2 O8 111.2(7) . . ?
O7 Cl2 O5 108.3(5) . . ?
O7 Cl2 O6 108.6(6) . . ?
O7 Cl2 O8 110.6(7) . . ?
O8 Cl2 O5 106.8(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 105.8 13.7 MeOH


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.358
_oxdiff_exptl_absorpt_empirical_full_min 0.399
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, hexane'
