# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2409503'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Au P'
_chemical_formula_sum            'C36 H26 Au P'
_chemical_formula_weight         686.50
_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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.26560(10)
_cell_length_b                   15.26220(10)
_cell_length_c                   24.83410(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5406.99(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33172
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      77.0860
_cell_measurement_theta_min      3.5610
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.353
_exptl_absorpt_coefficient_mu    10.954
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -14 0.0192
8 0 6 0.0210
1 -10 -1 0.0583
-1 10 1 0.0583
1 1 16 0.0142
-1 -1 -16 0.0142
-2 1 16 0.0097
-8 -4 3 0.0291
5 6 -10 0.0420
2 -1 16 0.0155
0 1 -16 0.0176
-9 0 -5 0.0138
-5 7 -6 0.0424
3 5 13 0.0357

_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.1641 -0.0678 -14.4003 -0.1637 -0.2653 0.9502
8.4754 -0.1770 6.4825 -0.0742 0.9486 0.3077
0.8195 -9.8532 -0.8479 -0.9975 0.0261 -0.0660
-0.8195 9.8532 0.8479 0.9975 -0.0261 0.0660
0.8806 0.6972 16.0113 0.1762 0.7368 -0.6528
-0.8806 -0.6972 -16.0113 -0.1762 -0.7368 0.6528
-2.2210 0.8413 15.5931 0.2256 0.4709 -0.8528
-8.3391 -3.8241 3.2323 -0.2545 -0.5354 -0.8054
4.9320 5.8223 -9.8217 0.4470 -0.0108 0.8945
1.8152 -0.7341 15.7655 0.0204 0.8008 -0.5986
-0.4264 0.9530 -16.0316 -0.0176 -0.7005 0.7134
-8.8426 -0.0280 -4.7775 0.0709 -0.9072 -0.4147
-5.3098 7.0967 -6.3899 0.7251 -0.6881 0.0286
2.6723 5.1845 12.9327 0.5784 0.7542 -0.3109

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            84597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         3.560
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -6.00   0.50    4.00    --  -42.00 115.00-134.00  154
  2  ω     20.00 119.00   0.50    4.00    --   43.13  57.00 150.00  198
  3  ω     37.00 109.00   0.50   16.00    --  110.34-115.00 135.00  144
  4  ω     56.00 142.00   0.50   16.00    --  110.34-168.00  -9.00  172
  5  ω     35.00 134.00   0.50   16.00    --  110.34 -57.00   9.00  198
  6  ω     87.00 178.00   0.50   16.00    --  110.34  57.00 150.00  182
  7  ω     38.00 136.00   0.50   16.00    --  110.34 -65.00-148.00  196
  8  ω     85.00 178.00   0.50   16.00    --  110.34  65.00 -13.00  186
  9  ω     28.00  62.00   0.50    4.00    --   10.00-116.00-141.07   68
 10  ω      7.00  41.00   0.50    4.00    --   46.00  92.00  28.89   68
 11  ω     11.00  41.00   0.50    4.00    --   50.00  92.00 164.44   60
 12  ω     50.00 149.00   0.50    4.00    --   74.00  59.00  82.04  198
 13  ω     47.00 145.00   0.50    4.00    --   74.00  71.00-152.38  196
 14  ω     55.00 154.00   0.50    4.00    --   78.00  57.00  31.73  198
 15  ω     38.00 106.00   0.50   16.00    --  110.34 -94.00 -30.00  136
 16  ω     42.00 106.00   0.50   16.00    --  114.00 -94.00 136.36  128
 17  ω     44.00 105.00   0.50   16.00    --  114.00 -90.00  24.65  122
 18  ω     37.00 135.00   0.50   16.00    --  114.00 -53.00 154.06  196
 19  ω     42.00 105.00   0.50   16.00    --  114.00 -93.00  86.25  126
 20  ω     34.00 136.00   0.50   16.00    --  114.00 -35.00-159.25  204
 21  ω     32.00 178.00   0.50   16.00    --  114.00 -12.00  83.31  292
 22  ω     40.00 106.00   0.50   16.00    --  114.00-100.00-172.56  132
 23  ω     15.00  41.00   0.50    4.00    --   54.00  92.00 -90.76   52
 24  ω     17.00  43.00   0.50    4.00    --   54.00  89.00  -4.66   52
 25  ω     41.00 139.00   0.50    4.00    --   70.00  75.00 -76.62  196
 26  ω     49.00 148.00   0.50    4.00    --   74.00  64.00 -34.13  198
 27  ω     49.00 147.00   0.50    4.00    --   78.00  75.00 129.40  196
 28  ω     58.00 156.00   0.50    4.00    --   78.00  50.00-102.25  196
 29  ω     53.00 151.00   0.50   16.00    --   82.00  74.00 157.63  196
 30  ω     80.00 111.00   0.50   16.00    --  110.34  77.00-150.00   62
 31  ω     80.00 178.00   0.50   16.00    --  110.34  77.00  30.00  196
 32  ω     80.00 178.00   0.50   16.00    --  110.34  77.00 -60.00  196
 33  ω     86.00 178.00   0.50   16.00    --  110.34  61.00  90.00  184
 34  ω     49.00 178.00   0.50   16.00    --  114.00  18.00 -84.46  258
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122964000
_diffrn_orient_matrix_UB_12      0.0995794000
_diffrn_orient_matrix_UB_13      0.0073438000
_diffrn_orient_matrix_UB_21      0.0801219000
_diffrn_orient_matrix_UB_22      0.0004338000
_diffrn_orient_matrix_UB_23      0.0415892000
_diffrn_orient_matrix_UB_31      0.0713860000
_diffrn_orient_matrix_UB_32      0.0165412000
_diffrn_orient_matrix_UB_33      -0.0454180000
_diffrn_oxdiff_digest_frames     
;
01879daee1c9c3f4b953d2801300be43c505536cd52
;
_diffrn_oxdiff_digest_hkl        
;
01b79b35864ea2e3e525f6583ee12f5a25a801
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4876
_reflns_number_total             5526
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         2.123
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.039
_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)+(0.0600P)²+3.8741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46)
;
_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 0.44370(2) 0.32749(2) 0.53702(2) 0.03238(8) Uani 1 1 d . . . . .
P1 P 0.38960(7) 0.23720(6) 0.46987(3) 0.03122(19) Uani 1 1 d . . . . .
C1 C 0.4879(3) 0.4119(2) 0.59620(14) 0.0338(7) Uani 1 1 d . . . . .
C2 C 0.4434(3) 0.4936(3) 0.60299(17) 0.0380(8) Uani 1 1 d . . . . .
H2 H 0.3970 0.5113 0.5778 0.046 Uiso 1 1 calc R . . . .
C3 C 0.4652(3) 0.5484(3) 0.64514(16) 0.0368(8) Uani 1 1 d . . . . .
H3 H 0.4328 0.6024 0.6487 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5343(3) 0.5263(2) 0.68311(15) 0.0324(7) Uani 1 1 d . . . . .
C5 C 0.5542(3) 0.5820(2) 0.72952(15) 0.0336(8) Uani 1 1 d . . . . .
C6 C 0.4969(3) 0.6538(3) 0.74194(16) 0.0387(8) Uani 1 1 d . . . . .
H6 H 0.4445 0.6662 0.7196 0.046 Uiso 1 1 calc R . . . .
C7 C 0.5147(3) 0.7074(3) 0.78594(16) 0.0434(9) Uani 1 1 d . . . . .
H7 H 0.4756 0.7563 0.7933 0.052 Uiso 1 1 calc R . . . .
C8 C 0.5909(4) 0.6883(3) 0.81914(17) 0.0449(10) Uani 1 1 d . . . . .
H8 H 0.6034 0.7241 0.8496 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6476(3) 0.6185(3) 0.80804(15) 0.0416(9) Uani 1 1 d . . . . .
H9 H 0.6994 0.6067 0.8309 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6310(3) 0.5632(2) 0.76330(14) 0.0357(8) Uani 1 1 d . . . . .
C11 C 0.6912(3) 0.4872(3) 0.75140(14) 0.0353(8) Uani 1 1 d . . . . .
C12 C 0.7736(3) 0.4711(3) 0.78016(16) 0.0391(8) Uani 1 1 d . . . . .
H12 H 0.7919 0.5113 0.8074 0.047 Uiso 1 1 calc R . . . .
C13 C 0.8288(3) 0.3996(3) 0.77050(17) 0.0420(9) Uani 1 1 d . . . . .
H13 H 0.8846 0.3908 0.7906 0.050 Uiso 1 1 calc R . . . .
C14 C 0.8024(3) 0.3394(3) 0.73072(17) 0.0404(9) Uani 1 1 d . . . . .
H14 H 0.8393 0.2886 0.7244 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7224(3) 0.3542(3) 0.70079(15) 0.0356(8) Uani 1 1 d . . . . .
H15 H 0.7050 0.3131 0.6738 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6659(3) 0.4291(2) 0.70930(14) 0.0332(7) Uani 1 1 d . . . . .
C17 C 0.5858(3) 0.4484(2) 0.67491(13) 0.0299(7) Uani 1 1 d . . . . .
C18 C 0.5589(3) 0.3923(2) 0.63174(15) 0.0322(7) Uani 1 1 d . . . . .
H18 H 0.5917 0.3386 0.6273 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4796(3) 0.2102(3) 0.42086(15) 0.0356(8) Uani 1 1 d . . . . .
C22 C 0.5660(3) 0.2506(3) 0.42449(17) 0.0399(8) Uani 1 1 d . . . . .
H22 H 0.5779 0.2909 0.4528 0.048 Uiso 1 1 calc R . . . .
C23 C 0.6360(3) 0.2325(3) 0.38690(18) 0.0460(10) Uani 1 1 d . . . . .
H23 H 0.6957 0.2595 0.3901 0.055 Uiso 1 1 calc R . . . .
C24 C 0.6183(4) 0.1755(3) 0.34525(19) 0.0497(11) Uani 1 1 d . . . . .
H24 H 0.6655 0.1646 0.3191 0.060 Uiso 1 1 calc R . . . .
C25 C 0.5324(3) 0.1340(3) 0.34110(18) 0.0481(10) Uani 1 1 d . . . . .
H25 H 0.5210 0.0941 0.3125 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4631(3) 0.1507(3) 0.37865(17) 0.0422(9) Uani 1 1 d . . . . .
H26 H 0.4043 0.1219 0.3760 0.051 Uiso 1 1 calc R . . . .
C31 C 0.3406(3) 0.1333(2) 0.49264(15) 0.0358(8) Uani 1 1 d . . . . .
C32 C 0.3734(3) 0.0979(3) 0.54064(16) 0.0425(9) Uani 1 1 d . . . . .
H32 H 0.4191 0.1287 0.5610 0.051 Uiso 1 1 calc R . . . .
C33 C 0.3397(3) 0.0180(3) 0.55909(18) 0.0485(10) Uani 1 1 d . . . . .
H33 H 0.3635 -0.0065 0.5915 0.058 Uiso 1 1 calc R . . . .
C34 C 0.2714(3) -0.0257(3) 0.53011(18) 0.0458(10) Uani 1 1 d . . . . .
H34 H 0.2492 -0.0810 0.5423 0.055 Uiso 1 1 calc R . . . .
C35 C 0.2354(3) 0.0103(3) 0.48360(18) 0.0479(10) Uani 1 1 d . . . . .
H35 H 0.1866 -0.0189 0.4647 0.057 Uiso 1 1 calc R . . . .
C36 C 0.2704(3) 0.0891(3) 0.46442(16) 0.0414(9) Uani 1 1 d . . . . .
H36 H 0.2465 0.1131 0.4319 0.050 Uiso 1 1 calc R . . . .
C41 C 0.2955(3) 0.2880(2) 0.43166(14) 0.0316(7) Uani 1 1 d . . . . .
C42 C 0.2071(3) 0.2921(3) 0.45513(17) 0.0439(9) Uani 1 1 d . . . . .
H42 H 0.1962 0.2648 0.4889 0.053 Uiso 1 1 calc R . . . .
C43 C 0.1349(3) 0.3357(3) 0.4293(2) 0.0495(11) Uani 1 1 d . . . . .
H43 H 0.0747 0.3384 0.4456 0.059 Uiso 1 1 calc R . . . .
C44 C 0.1497(3) 0.3754(3) 0.37999(18) 0.0449(9) Uani 1 1 d . . . . .
H44 H 0.0999 0.4053 0.3624 0.054 Uiso 1 1 calc R . . . .
C45 C 0.2370(3) 0.3713(3) 0.35656(16) 0.0435(9) Uani 1 1 d . . . . .
H45 H 0.2472 0.3984 0.3226 0.052 Uiso 1 1 calc R . . . .
C46 C 0.3108(3) 0.3278(2) 0.38202(17) 0.0383(9) Uani 1 1 d . . . . .
H46 H 0.3709 0.3253 0.3656 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2970(9) . ?
Au1 C1 2.054(4) . ?
P1 C21 1.816(4) . ?
P1 C31 1.823(4) . ?
P1 C41 1.817(4) . ?
C1 C2 1.410(6) . ?
C1 C18 1.376(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(5) . ?
C4 C5 1.460(5) . ?
C4 C17 1.411(5) . ?
C5 C6 1.401(6) . ?
C5 C10 1.409(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(5) . ?
C10 C11 1.474(6) . ?
C11 C12 1.397(5) . ?
C11 C16 1.417(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.416(5) . ?
C16 C17 1.457(5) . ?
C17 C18 1.424(5) . ?
C18 H18 0.9500 . ?
C21 C22 1.381(6) . ?
C21 C26 1.407(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C31 C32 1.389(5) . ?
C31 C36 1.396(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9500 . ?
C41 C42 1.391(6) . ?
C41 C46 1.391(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(6) . ?
C46 H46 0.9500 . ?

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
C1 Au1 P1 177.64(11) . . ?
C21 P1 Au1 112.64(13) . . ?
C21 P1 C31 106.36(18) . . ?
C21 P1 C41 105.59(17) . . ?
C31 P1 Au1 115.18(12) . . ?
C41 P1 Au1 111.80(12) . . ?
C41 P1 C31 104.47(18) . . ?
C2 C1 Au1 120.1(3) . . ?
C18 C1 Au1 123.3(3) . . ?
C18 C1 C2 116.6(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 121.7(4) . . ?
C3 C4 C17 118.0(3) . . ?
C17 C4 C5 120.3(3) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 C10 118.8(4) . . ?
C10 C5 C4 120.1(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(4) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 118.4(4) . . ?
C5 C10 C11 119.6(3) . . ?
C9 C10 C11 122.0(4) . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 C16 118.8(4) . . ?
C16 C11 C10 119.5(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C17 120.4(3) . . ?
C15 C16 C11 118.1(4) . . ?
C15 C16 C17 121.5(3) . . ?
C4 C17 C16 119.6(3) . . ?
C4 C17 C18 118.4(3) . . ?
C18 C17 C16 122.0(3) . . ?
C1 C18 C17 123.4(3) . . ?
C1 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C22 C21 P1 119.1(3) . . ?
C22 C21 C26 119.0(4) . . ?
C26 C21 P1 121.8(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P1 118.4(3) . . ?
C32 C31 C36 119.0(4) . . ?
C36 C31 P1 122.7(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P1 118.0(3) . . ?
C42 C41 C46 119.6(4) . . ?
C46 C41 P1 122.2(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(4) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.9(4) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 119.4(4) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?

_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 1.925
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2409506'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Au N2 P'
_chemical_formula_sum            'C36 H26 Au N2 P'
_chemical_formula_weight         714.52
_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'
N N 0.0311 0.0180 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.85940(10)
_cell_length_b                   19.73910(10)
_cell_length_c                   15.67780(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5526.87(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    38370
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.1790
_cell_measurement_theta_min      3.3520
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    10.766
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -13 0.0208
0 0 13 0.0208
0 -12 0 0.1148
0 12 0 0.1148
10 0 -1 0.1358
-10 0 1 0.1358
-7 -3 -8 0.1181
0 0 13 0.0200
-3 -1 12 0.0511
0 0 -13 0.0246
5 0 11 0.0684
-6 0 -11 0.0784
7 0 -10 0.0919
7 6 7 0.1361
-7 0 9 0.0981
6 -1 -10 0.0890
6 4 -9 0.1171
0 -5 12 0.0610
7 -9 0 0.1611

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3347 -0.2839 -12.8006 0.0263 0.9992 0.0310
0.3347 0.2839 12.8006 -0.0263 -0.9992 -0.0310
-0.0173 -11.5844 0.4657 0.9295 -0.0248 -0.3681
0.0173 11.5844 -0.4657 -0.9295 0.0248 0.3681
10.1582 0.0765 -0.8064 0.3587 -0.0084 0.9334
-10.1582 -0.0765 0.8064 -0.3587 0.0084 -0.9334
-7.0936 -3.2588 -8.4544 0.0179 0.7111 -0.7029
-0.0743 0.1012 12.8106 -0.0263 -0.9969 -0.0741
-2.8752 -1.1566 12.2234 -0.0248 -0.9304 -0.3658
0.3350 0.0153 -12.8045 0.0262 0.9945 0.1015
5.0250 -0.0135 10.9878 0.1678 -0.8906 0.3975
-6.0247 0.0140 -10.9878 -0.2037 0.8976 -0.4887
6.9743 0.0057 -9.9898 0.2615 0.7289 0.6913
7.0213 5.9875 7.0036 -0.2379 -0.6003 0.7900
-6.9767 -0.0047 8.9908 -0.2604 -0.6511 -0.6860
5.9735 -0.9935 -9.9916 0.3059 0.7370 0.5686
5.9812 4.0041 -8.9831 -0.0966 0.6535 0.7208
0.0234 -5.0101 11.9775 0.3889 -0.9277 -0.2212
6.9886 -9.0013 -0.0179 0.9735 -0.0387 0.3548

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67074
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_min         4.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  81.00   0.50    0.08    --   52.83 -95.00 -54.00  172
  2  ω     -5.00  81.00   0.50    0.08    --   53.18 -95.00 -54.00  172
  3  ω    105.00 160.00   0.50    0.20    --  101.85  95.00  55.00  110
  4  ω     44.00 105.00   0.50    0.20    --  101.85 -95.00 -54.00  122
  5  ω     34.00  98.00   0.50    0.08    --   52.83-125.00 120.00  128
  6  ω     43.00 121.00   0.50    0.08    --   52.83  57.00  60.00  156
  7  ω    -17.00  71.00   0.50    0.08    --   53.18 -19.00 -60.00  176
  8  ω     37.00 114.00   0.50    0.08    --   53.18  77.00-150.00  154
  9  ω     37.00 114.00   0.50    0.08    --   53.18  77.00   0.00  154
 10  ω    -17.00  57.00   0.50    0.08    --   53.18 -37.00-150.00  148
 11  ω     41.00 119.00   0.50    0.20    --  101.85 -77.00 -60.00  156
 12  ω     30.00 107.00   0.50    0.20    --  101.85 -37.00 -90.00  154
 13  ω     85.00 163.00   0.50    0.20    --  101.85  77.00   0.00  156
 14  ω     38.00 111.00   0.50    0.20    --  101.85-125.00  90.00  146
 15  ω     43.00 106.00   0.50    0.20    --  101.85 -99.00 120.00  126
 16  ω     92.00 170.00   0.50    0.20    --  101.85  57.00  30.00  156
 17  ω     85.00 163.00   0.50    0.20    --  101.85  77.00 -30.00  156
 18  ω     81.00 106.00   0.50    0.20    --  101.85 -99.00-120.00   50
 19  ω     38.00  85.00   0.50    0.20    --  101.85-125.00-150.00   94
 20  ω    102.00 155.00   0.50    0.20    --  101.85  19.00-180.00  106
 21  ω     68.00 105.00   0.50    0.20    --  101.85-125.00  60.00   74
 22  ω     97.00 162.00   0.50    0.20    --  101.85  57.00  90.00  130
 23  ω     44.00 104.00   0.50    0.20    --  101.85 -99.00  90.00  120
 24  ω    130.00 162.00   0.50    0.20    --  101.85  77.00-150.00   64
 25  ω     33.00  94.00   0.50    0.20    --  101.85 -19.00 -90.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0358244000
_diffrn_orient_matrix_UB_12      -0.0803363000
_diffrn_orient_matrix_UB_13      -0.0012072000
_diffrn_orient_matrix_UB_21      -0.0070027000
_diffrn_orient_matrix_UB_22      -0.0009789000
_diffrn_orient_matrix_UB_23      -0.0778521000
_diffrn_orient_matrix_UB_31      0.0912132000
_diffrn_orient_matrix_UB_32      0.0314166000
_diffrn_orient_matrix_UB_33      -0.0055008000
_diffrn_oxdiff_digest_frames     
;
01c74393e5db7601672d4cf9ba52a9992603302071e
;
_diffrn_oxdiff_digest_hkl        
;
01a4e5f8bc59c11f9dca40a70d3c0b35ead92b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5293
_reflns_number_total             5661
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         0.489
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.029
_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)+(0.0309P)²+5.3586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C33(H33), C34(H34), C35(H35),
  C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56)
;
_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 0.47599(2) 0.22060(2) 0.63009(2) 0.01721(5) Uani 1 1 d . . . . .
P1 P 0.56759(3) 0.29830(3) 0.65841(4) 0.01613(12) Uani 1 1 d . . . . .
N11 N 0.55001(12) 0.34197(11) 0.75021(12) 0.0176(4) Uani 1 1 d . . . . .
N31 N 0.57684(12) 0.36045(11) 0.58399(12) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.39394(14) 0.15055(13) 0.60729(15) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.40177(16) 0.08141(14) 0.62605(14) 0.0221(5) Uani 1 1 d . . . . .
H2 H 0.4476 0.0657 0.6495 0.026 Uiso 1 1 calc R . . . .
C3 C 0.34446(17) 0.03530(15) 0.61144(16) 0.0271(6) Uani 1 1 d . . . . .
H3 H 0.3515 -0.0112 0.6247 0.033 Uiso 1 1 calc R . . . .
C4 C 0.27680(16) 0.05719(16) 0.57750(17) 0.0302(6) Uani 1 1 d . . . . .
H4 H 0.2374 0.0259 0.5674 0.036 Uiso 1 1 calc R . . . .
C5 C 0.26749(15) 0.12516(16) 0.55856(17) 0.0305(6) Uani 1 1 d . . . . .
H5 H 0.2213 0.1406 0.5357 0.037 Uiso 1 1 calc R . . . .
C6 C 0.32499(15) 0.17079(14) 0.57270(16) 0.0251(5) Uani 1 1 d . . . . .
H6 H 0.3176 0.2171 0.5586 0.030 Uiso 1 1 calc R . . . .
C12 C 0.58982(14) 0.34759(12) 0.82949(15) 0.0191(5) Uani 1 1 d . . . . .
C13 C 0.66290(16) 0.32961(14) 0.85114(17) 0.0241(5) Uani 1 1 d . . . . .
H13 H 0.6957 0.3098 0.8104 0.029 Uiso 1 1 calc R . . . .
C14 C 0.68604(17) 0.34162(15) 0.93429(17) 0.0290(6) Uani 1 1 d . . . . .
H14 H 0.7354 0.3292 0.9504 0.035 Uiso 1 1 calc R . . . .
C15 C 0.63931(16) 0.37128(15) 0.99492(16) 0.0282(6) Uani 1 1 d . . . . .
H15 H 0.6568 0.3784 1.0514 0.034 Uiso 1 1 calc R . . . .
C16 C 0.56725(16) 0.39041(14) 0.97266(16) 0.0264(6) Uani 1 1 d . . . . .
H16 H 0.5352 0.4112 1.0133 0.032 Uiso 1 1 calc R . . . .
C17 C 0.54257(16) 0.37851(14) 0.88935(17) 0.0215(5) Uani 1 1 d . . . . .
C18 C 0.47253(14) 0.39460(14) 0.84741(18) 0.0217(5) Uani 1 1 d . . . . .
C19 C 0.40773(17) 0.42764(16) 0.87463(17) 0.0288(6) Uani 1 1 d . . . . .
H19 H 0.4033 0.4434 0.9317 0.035 Uiso 1 1 calc R . . . .
C20 C 0.35035(16) 0.43696(15) 0.81706(19) 0.0306(6) Uani 1 1 d . . . . .
H20 H 0.3061 0.4597 0.8345 0.037 Uiso 1 1 calc R . . . .
C21 C 0.35647(15) 0.41325(14) 0.73301(18) 0.0284(6) Uani 1 1 d . . . . .
H21 H 0.3159 0.4199 0.6947 0.034 Uiso 1 1 calc R . . . .
C22 C 0.42039(14) 0.38037(13) 0.70451(16) 0.0226(5) Uani 1 1 d . . . . .
H22 H 0.4246 0.3645 0.6475 0.027 Uiso 1 1 calc R . . . .
C23 C 0.47842(13) 0.37157(13) 0.76330(17) 0.0198(5) Uani 1 1 d . . . . .
C32 C 0.55109(13) 0.35550(13) 0.49806(14) 0.0169(5) Uani 1 1 d . . . . .
C33 C 0.52219(13) 0.29953(14) 0.45480(16) 0.0197(5) Uani 1 1 d . . . . .
H33 H 0.5179 0.2565 0.4816 0.024 Uiso 1 1 calc R . . . .
C34 C 0.49986(16) 0.30944(16) 0.37049(15) 0.0222(5) Uani 1 1 d . . . . .
H34 H 0.4793 0.2725 0.3395 0.027 Uiso 1 1 calc R . . . .
C35 C 0.50694(15) 0.37237(14) 0.33054(15) 0.0228(5) Uani 1 1 d . . . . .
H35 H 0.4899 0.3778 0.2735 0.027 Uiso 1 1 calc R . . . .
C36 C 0.53847(16) 0.42698(15) 0.37286(15) 0.0212(5) Uani 1 1 d . . . . .
H36 H 0.5451 0.4693 0.3450 0.025 Uiso 1 1 calc R . . . .
C37 C 0.56015(13) 0.41799(12) 0.45770(14) 0.0168(5) Uani 1 1 d . . . . .
C38 C 0.59469(13) 0.46361(13) 0.51859(14) 0.0179(5) Uani 1 1 d . . . . .
C39 C 0.61831(14) 0.53082(13) 0.51218(15) 0.0208(5) Uani 1 1 d . . . . .
H39 H 0.6112 0.5556 0.4608 0.025 Uiso 1 1 calc R . . . .
C40 C 0.65208(15) 0.56059(13) 0.58159(16) 0.0237(5) Uani 1 1 d . . . . .
H40 H 0.6689 0.6062 0.5780 0.028 Uiso 1 1 calc R . . . .
C41 C 0.66187(14) 0.52432(13) 0.65720(16) 0.0221(5) Uani 1 1 d . . . . .
H41 H 0.6852 0.5459 0.7044 0.026 Uiso 1 1 calc R . . . .
C42 C 0.63847(14) 0.45782(13) 0.66529(15) 0.0213(5) Uani 1 1 d . . . . .
H42 H 0.6452 0.4337 0.7171 0.026 Uiso 1 1 calc R . . . .
C43 C 0.60465(13) 0.42739(12) 0.59483(15) 0.0172(5) Uani 1 1 d . . . . .
C51 C 0.65890(14) 0.26249(13) 0.67193(14) 0.0181(5) Uani 1 1 d . . . . .
C52 C 0.66394(15) 0.20072(13) 0.71535(16) 0.0222(5) Uani 1 1 d . . . . .
H52 H 0.6197 0.1784 0.7339 0.027 Uiso 1 1 calc R . . . .
C53 C 0.73333(15) 0.17220(14) 0.73117(16) 0.0245(5) Uani 1 1 d . . . . .
H53 H 0.7368 0.1307 0.7617 0.029 Uiso 1 1 calc R . . . .
C54 C 0.79786(16) 0.20401(15) 0.70260(17) 0.0261(6) Uani 1 1 d . . . . .
H54 H 0.8454 0.1846 0.7143 0.031 Uiso 1 1 calc R . . . .
C55 C 0.79330(15) 0.26414(15) 0.65692(18) 0.0255(5) Uani 1 1 d . . . . .
H55 H 0.8375 0.2850 0.6359 0.031 Uiso 1 1 calc R . . . .
C56 C 0.72381(15) 0.29375(15) 0.64203(16) 0.0218(5) Uani 1 1 d . . . . .
H56 H 0.7206 0.3352 0.6115 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2860(6) . ?
Au1 C1 2.046(2) . ?
P1 N11 1.707(2) . ?
P1 N31 1.701(2) . ?
P1 C51 1.790(3) . ?
N11 C12 1.436(3) . ?
N11 C23 1.421(3) . ?
N31 C32 1.427(3) . ?
N31 C43 1.422(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.384(4) . ?
C12 C13 1.394(4) . ?
C12 C17 1.402(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.394(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.448(4) . ?
C18 C19 1.395(4) . ?
C18 C23 1.399(4) . ?
C19 C20 1.378(4) . ?
C20 C21 1.403(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.398(3) . ?
C32 C33 1.395(4) . ?
C32 C37 1.396(3) . ?
C33 C34 1.394(3) . ?
C34 C35 1.397(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.397(3) . ?
C37 C38 1.450(3) . ?
C38 C39 1.396(4) . ?
C38 C43 1.404(3) . ?
C39 C40 1.376(4) . ?
C40 C41 1.396(4) . ?
C41 C42 1.383(4) . ?
C42 C43 1.395(3) . ?
C51 C52 1.399(4) . ?
C51 C56 1.394(4) . ?
C52 C53 1.383(4) . ?
C53 C54 1.387(4) . ?
C54 C55 1.389(4) . ?
C55 C56 1.391(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 178.85(7) . . ?
N11 P1 Au1 111.77(8) . . ?
N11 P1 C51 105.49(10) . . ?
N31 P1 Au1 114.84(7) . . ?
N31 P1 N11 103.42(10) . . ?
N31 P1 C51 106.12(11) . . ?
C51 P1 Au1 114.21(8) . . ?
C12 N11 P1 132.66(17) . . ?
C23 N11 P1 119.68(17) . . ?
C23 N11 C12 106.79(19) . . ?
C32 N31 P1 124.53(17) . . ?
C43 N31 P1 128.48(16) . . ?
C43 N31 C32 106.80(19) . . ?
C2 C1 Au1 123.32(19) . . ?
C2 C1 C6 116.4(2) . . ?
C6 C1 Au1 120.23(19) . . ?
C3 C2 C1 122.0(3) . . ?
C2 C3 C4 120.0(3) . . ?
C5 C4 C3 119.2(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C1 121.9(3) . . ?
C13 C12 N11 130.9(2) . . ?
C13 C12 C17 120.8(2) . . ?
C17 C12 N11 108.4(2) . . ?
C14 C13 C12 117.6(3) . . ?
C13 C14 C15 122.3(3) . . ?
C16 C15 C14 119.9(2) . . ?
C15 C16 C17 118.8(3) . . ?
C12 C17 C18 108.1(2) . . ?
C16 C17 C12 120.6(3) . . ?
C16 C17 C18 131.3(3) . . ?
C19 C18 C17 132.8(3) . . ?
C19 C18 C23 120.2(2) . . ?
C23 C18 C17 107.0(2) . . ?
C20 C19 C18 118.6(2) . . ?
C19 C20 C21 120.9(3) . . ?
C22 C21 C20 121.5(3) . . ?
C21 C22 C23 117.1(2) . . ?
C18 C23 N11 109.7(2) . . ?
C22 C23 N11 128.5(2) . . ?
C22 C23 C18 121.7(2) . . ?
C33 C32 N31 129.2(2) . . ?
C33 C32 C37 121.5(2) . . ?
C37 C32 N31 109.3(2) . . ?
C34 C33 C32 117.1(3) . . ?
C33 C34 C35 121.6(3) . . ?
C36 C35 C34 120.9(2) . . ?
C35 C36 C37 118.0(3) . . ?
C32 C37 C36 120.8(2) . . ?
C32 C37 C38 107.4(2) . . ?
C36 C37 C38 131.8(2) . . ?
C39 C38 C37 132.2(2) . . ?
C39 C38 C43 120.5(2) . . ?
C43 C38 C37 107.3(2) . . ?
C40 C39 C38 118.8(2) . . ?
C39 C40 C41 120.5(2) . . ?
C42 C41 C40 121.8(2) . . ?
C41 C42 C43 117.8(2) . . ?
C38 C43 N31 109.1(2) . . ?
C42 C43 N31 130.3(2) . . ?
C42 C43 C38 120.6(2) . . ?
C52 C51 P1 117.41(19) . . ?
C56 C51 P1 122.9(2) . . ?
C56 C51 C52 119.7(2) . . ?
C53 C52 C51 120.0(2) . . ?
C52 C53 C54 120.1(2) . . ?
C53 C54 C55 120.3(3) . . ?
C54 C55 C56 119.9(3) . . ?
C55 C56 C51 119.9(3) . . ?

_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 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.835

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/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_3a
_database_code_depnum_ccdc_archive 'CCDC 2409505'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 Au N P'
_chemical_formula_sum            'C30 H23 Au N P'
_chemical_formula_weight         625.43
_chemical_absolute_configuration ?
_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'
N N 0.0311 0.0180 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.13710(10)
_cell_length_b                   15.3778(3)
_cell_length_c                   21.5667(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2367.01(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13125
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.3240
_cell_measurement_theta_min      4.1020
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    12.449
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -10 0.0310
0 -8 -7 0.0265
0 9 7 0.0159
-4 0 -8 0.1001
5 2 0 0.1279
0 -8 9 0.0268
2 6 10 0.0574
0 3 13 0.0283
2 -2 -13 0.0794
3 3 9 0.0820
-5 -2 -1 0.1241
0 -10 3 0.0254
0 10 -3 0.0252
3 -1 11 0.0832
3 -8 2 0.0915
0 -10 -3 0.0240

_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0136 7.1747 -9.7389 -0.1710 0.9249 0.3397
-0.0578 -8.4456 -7.4441 -0.2798 -0.5885 0.7585
-0.0209 8.5722 7.1555 0.2894 0.6085 -0.7389
-3.8842 0.0818 -7.6388 0.5747 0.2371 0.7833
4.5754 1.5714 -0.1588 -0.8980 0.1178 -0.4239
-0.0929 -7.5112 9.2212 0.1748 -0.9417 -0.2875
1.8712 5.6829 10.0199 -0.0454 0.2506 -0.9670
-0.1197 2.7484 13.4532 0.4079 -0.0990 -0.9077
1.8506 -1.5865 -12.6394 -0.7183 0.1732 0.6739
3.1131 3.3547 9.2407 -0.3399 0.0458 -0.9394
-4.5368 -1.8725 -1.0931 0.8541 -0.1130 0.5077
-0.1041 -9.8159 2.5005 -0.0255 -0.9784 0.2049
-0.0124 9.6948 -3.3198 0.0258 0.9897 -0.1411
2.9325 -1.1840 10.7187 -0.3168 -0.4142 -0.8533
2.8332 -7.7981 1.7484 -0.6075 -0.7918 -0.0634
-0.0071 -9.6911 -3.3197 -0.1960 -0.8137 0.5472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28858
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.296
_diffrn_reflns_theta_min         3.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  30.00   0.50    0.25    --  -42.00  93.00-121.00  220
  2  ω    -59.00  38.00   0.50    0.25    --  -42.00  41.00  31.00  194
  3  ω    104.00 178.00   0.50    0.25    --  110.34  93.00-121.00  148
  4  ω     37.00 105.00   0.50    0.25    --  110.34 -96.00  28.00  136
  5  ω     93.00 178.00   0.50    0.25    --  110.34  41.00  31.00  170
  6  ω     -7.00  84.00   0.50    0.25    --   43.07 -96.00  28.00  182
  7  ω      7.00  42.00   0.50    0.25    --   46.00  91.00 -83.03   70
  8  ω     15.00  41.00   0.50    0.25    --   54.00  92.00  72.05   52
  9  ω     45.00 143.00   0.50    0.25    --   74.00  75.00 -82.39  196
 10  ω     46.00 144.00   0.50    0.25    --   74.00  73.00   3.30  196
 11  ω     53.00 151.00   0.50    0.25    --   74.00  54.00 132.70  196
 12  ω     36.00 135.00   0.50    0.25    --  110.34 -61.00-120.00  198
 13  ω     36.00 135.00   0.50    0.25    --  110.34 -61.00 120.00  198
 14  ω     37.00 111.00   0.50    0.25    --  110.34-125.00 150.00  148
 15  ω     43.00 141.00   0.50    0.25    --  110.34 -77.00  30.00  196
 16  ω     37.00 111.00   0.50    0.25    --  110.34-125.00-180.00  148
 17  ω     31.00 128.00   0.50    0.25    --  110.34 -41.00-121.00  194
 18  ω     40.00 106.00   0.50    0.25    --  114.00-100.00 -95.61  132
 19  ω     40.00 106.00   0.50    0.25    --  114.00 -99.00  90.12  132
 20  ω     40.00 106.00   0.50    0.25    --  114.00 -99.00   3.36  132
 21  ω     87.00 178.00   0.50    0.25    --  114.00  70.00-173.15  182
 22  ω     40.00 116.00   0.50    0.25    --  114.00-131.00 -82.29  152
 23  ω     15.00  42.00   0.50    0.25    --   54.00  91.00  -2.43   54
 24  ω     17.00  43.00   0.50    0.25    --   54.00  89.00 119.98   52
 25  ω     15.00  42.00   0.50    0.25    --   54.00  91.00-152.86   54
 26  ω     47.00 146.00   0.50    0.25    --   70.00  57.00-130.50  198
 27  ω     54.00 105.00   0.50    0.25    --   78.00  59.00 -37.57  102
 28  ω     54.00 153.00   0.50    0.25    --   78.00  59.00  81.29  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1992744000
_diffrn_orient_matrix_UB_12      0.0113866000
_diffrn_orient_matrix_UB_13      0.0262196000
_diffrn_orient_matrix_UB_21      -0.0071104000
_diffrn_orient_matrix_UB_22      0.0930241000
_diffrn_orient_matrix_UB_23      -0.0264232000
_diffrn_orient_matrix_UB_31      -0.0825563000
_diffrn_orient_matrix_UB_32      -0.0355275000
_diffrn_orient_matrix_UB_33      -0.0609438000
_diffrn_oxdiff_digest_frames     
;
01e647a9952300ab1740c05d4224e416b3042308979
;
_diffrn_oxdiff_digest_hkl        
;
01b6694e6fd11808ce936184899b234ee7a03d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                4727
_reflns_number_total             4922
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         2.678
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.225
_refine_ls_abs_structure_details 
;
 Flack x determined using 1941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.055(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.102
_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)+(0.0708P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_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 0.26929(5) 0.45364(2) 0.23374(2) 0.03107(14) Uani 1 1 d . . . . .
P1 P 0.4572(4) 0.42110(16) 0.31340(10) 0.0294(5) Uani 1 1 d . . . . .
N1 N 0.1161(12) 0.4685(5) 0.1558(3) 0.0326(16) Uani 1 1 d . . . . .
C2 C 0.1543(14) 0.4250(6) 0.1010(4) 0.0325(19) Uani 1 1 d . . . . .
C3 C 0.3146(15) 0.3777(6) 0.0854(4) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.4148 0.3718 0.1141 0.042 Uiso 1 1 calc R . . . .
C4 C 0.3243(17) 0.3397(6) 0.0271(5) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.4346 0.3093 0.0153 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1778(16) 0.3452(6) -0.0138(4) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.1881 0.3175 -0.0530 0.044 Uiso 1 1 calc R . . . .
C6 C 0.0146(17) 0.3901(7) 0.0006(4) 0.040(2) Uani 1 1 d . . . . .
H6 H -0.0867 0.3926 -0.0280 0.048 Uiso 1 1 calc R . . . .
C7 C 0.0034(14) 0.4320(6) 0.0588(4) 0.0321(19) Uani 1 1 d . . . . .
C8 C -0.1358(14) 0.4855(7) 0.0889(4) 0.033(2) Uani 1 1 d . . . . .
C9 C -0.3111(15) 0.5182(7) 0.0720(4) 0.038(2) Uani 1 1 d . . . . .
H9 H -0.3613 0.5072 0.0319 0.045 Uiso 1 1 calc R . . . .
C10 C -0.4091(16) 0.5665(7) 0.1143(5) 0.038(2) Uani 1 1 d . . . . .
H10 H -0.5293 0.5884 0.1036 0.046 Uiso 1 1 calc R . . . .
C11 C -0.3353(16) 0.5840(7) 0.1730(5) 0.038(2) Uani 1 1 d . . . . .
H11 H -0.4066 0.6177 0.2014 0.046 Uiso 1 1 calc R . . . .
C12 C -0.1639(14) 0.5541(6) 0.1906(4) 0.0336(19) Uani 1 1 d . . . . .
H12 H -0.1161 0.5667 0.2307 0.040 Uiso 1 1 calc R . . . .
C13 C -0.0596(13) 0.5047(6) 0.1487(4) 0.0305(19) Uani 1 1 d . . . . .
C21 C 0.6153(14) 0.3377(6) 0.2870(4) 0.0304(19) Uani 1 1 d . . . . .
C22 C 0.6939(13) 0.3477(6) 0.2279(4) 0.0353(19) Uani 1 1 d . . . . .
H22 H 0.6606 0.3966 0.2033 0.042 Uiso 1 1 calc R . . . .
C23 C 0.8181(17) 0.2878(6) 0.2051(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.8710 0.2956 0.1650 0.050 Uiso 1 1 calc R . . . .
C24 C 0.8670(15) 0.2154(7) 0.2406(5) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.9547 0.1745 0.2249 0.049 Uiso 1 1 calc R . . . .
C25 C 0.7881(15) 0.2029(6) 0.2987(4) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.8190 0.1529 0.3224 0.042 Uiso 1 1 calc R . . . .
C26 C 0.6629(14) 0.2645(6) 0.3221(4) 0.0319(19) Uani 1 1 d . . . . .
H26 H 0.6099 0.2567 0.3621 0.038 Uiso 1 1 calc R . . . .
C31 C 0.6082(15) 0.5070(6) 0.3409(4) 0.0309(19) Uani 1 1 d . . . . .
C32 C 0.7800(16) 0.4896(7) 0.3686(4) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.8192 0.4310 0.3738 0.044 Uiso 1 1 calc R . . . .
C33 C 0.8946(16) 0.5564(8) 0.3888(5) 0.042(2) Uani 1 1 d . . . . .
H33 H 1.0111 0.5441 0.4082 0.050 Uiso 1 1 calc R . . . .
C34 C 0.8353(17) 0.6438(7) 0.3801(4) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.9123 0.6904 0.3938 0.050 Uiso 1 1 calc R . . . .
C35 C 0.6675(19) 0.6610(6) 0.3519(4) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.6293 0.7196 0.3458 0.054 Uiso 1 1 calc R . . . .
C36 C 0.5535(17) 0.5942(7) 0.3324(4) 0.036(2) Uani 1 1 d . . . . .
H36 H 0.4372 0.6069 0.3130 0.044 Uiso 1 1 calc R . . . .
C41 C 0.3378(15) 0.3776(6) 0.3811(4) 0.033(2) Uani 1 1 d . . . . .
C42 C 0.3715(15) 0.4069(7) 0.4405(5) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.4629 0.4508 0.4473 0.046 Uiso 1 1 calc R . . . .
C43 C 0.2749(18) 0.3734(7) 0.4898(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.2966 0.3960 0.5302 0.055 Uiso 1 1 calc R . . . .
C44 C 0.1447(16) 0.3065(8) 0.4817(5) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.0793 0.2828 0.5162 0.053 Uiso 1 1 calc R . . . .
C45 C 0.1134(19) 0.2756(9) 0.4225(5) 0.053(3) Uani 1 1 d . . . . .
H45 H 0.0261 0.2298 0.4162 0.064 Uiso 1 1 calc R . . . .
C46 C 0.2085(18) 0.3108(7) 0.3718(4) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.1853 0.2894 0.3312 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.236(2) . ?
Au1 N1 2.019(8) . ?
P1 C21 1.801(10) . ?
P1 C31 1.805(10) . ?
P1 C41 1.818(10) . ?
N1 C2 1.385(12) . ?
N1 C13 1.381(12) . ?
C2 C3 1.396(14) . ?
C2 C7 1.415(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.413(13) . ?
C7 C8 1.445(14) . ?
C8 C9 1.397(14) . ?
C8 C13 1.432(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(14) . ?
C21 C22 1.402(12) . ?
C21 C26 1.398(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(14) . ?
C26 H26 0.9500 . ?
C31 C32 1.390(15) . ?
C31 C36 1.408(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.422(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(15) . ?
C36 H36 0.9500 . ?
C41 C42 1.379(14) . ?
C41 C46 1.396(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(15) . ?
C46 H46 0.9500 . ?

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 171.9(2) . . ?
C21 P1 Au1 107.0(3) . . ?
C21 P1 C31 104.5(5) . . ?
C21 P1 C41 106.6(4) . . ?
C31 P1 Au1 116.5(3) . . ?
C31 P1 C41 106.6(4) . . ?
C41 P1 Au1 114.7(3) . . ?
C2 N1 Au1 123.3(7) . . ?
C13 N1 Au1 129.0(6) . . ?
C13 N1 C2 106.2(8) . . ?
N1 C2 C3 128.2(9) . . ?
N1 C2 C7 111.3(9) . . ?
C3 C2 C7 120.6(9) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(10) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(10) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(9) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.1(10) . . ?
C7 C6 H6 120.9 . . ?
C2 C7 C8 106.1(8) . . ?
C6 C7 C2 119.7(10) . . ?
C6 C7 C8 134.2(10) . . ?
C9 C8 C7 134.7(9) . . ?
C9 C8 C13 120.1(10) . . ?
C13 C8 C7 105.2(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(9) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(10) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(11) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(9) . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C8 111.2(9) . . ?
N1 C13 C12 129.3(8) . . ?
C12 C13 C8 119.6(9) . . ?
C22 C21 P1 117.4(7) . . ?
C26 C21 P1 123.7(7) . . ?
C26 C21 C22 118.9(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(10) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(10) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(9) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(9) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.3(8) . . ?
C25 C26 H26 119.8 . . ?
C32 C31 P1 121.8(7) . . ?
C32 C31 C36 119.0(9) . . ?
C36 C31 P1 119.2(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(10) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(10) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(10) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(10) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.5(10) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P1 123.0(8) . . ?
C42 C41 C46 119.3(9) . . ?
C46 C41 P1 117.7(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(10) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(10) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.4(10) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(11) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 119.6(9) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.533
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/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_1b
_database_code_depnum_ccdc_archive 'CCDC 2409504'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Au P'
_chemical_formula_sum            'C36 H26 Au P'
_chemical_formula_weight         686.50
_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'
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                   18.0178(2)
_cell_length_b                   10.80640(10)
_cell_length_c                   14.3298(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.9380(10)
_cell_angle_gamma                90
_cell_volume                     2622.89(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22251
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9510
_cell_measurement_theta_min      2.5820
_shelx_estimated_absorpt_T_max   0.265
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    11.290
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -1 2 0.1390
-11 0 0 0.1462
0 5 -6 0.0403
-1 -6 5 0.1111
0 -6 -5 0.0647
1 5 5 0.1373
6 5 -5 0.1092
5 0 -9 0.1236
-4 -1 9 0.1551
-5 -6 5 0.1131
-6 5 6 0.1089
-1 7 2 0.1127
5 -5 -6 0.1225
2 -7 -3 0.0963
5 -5 3 0.1129
10 -3 -1 0.1583
0 -5 -6 0.0659
-6 -4 8 0.1437
7 -3 4 0.1314
5 2 6 0.1648
0 -2 9 0.1546
-7 -4 -4 0.1287
0 1 -8 0.0701
-1 -7 3 0.1077
-6 -5 6 0.1198
-3 7 -1 0.0784
-2 -4 8 0.1355
10 1 2 0.1422
4 -3 6 0.1327

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.159
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.8440 -0.5681 1.9935 0.9743 0.1807 0.1344
-11.0410 -0.1246 0.1194 -0.8962 -0.2658 -0.3551
-0.0883 5.3468 -5.6361 -0.5021 -0.2070 0.8397
-1.0855 -5.6081 5.4853 0.3952 0.2135 -0.8934
0.1988 -5.6647 -5.2133 -0.3678 0.8873 -0.2783
0.6501 5.3378 5.4788 0.4613 -0.8492 0.2569
6.0033 5.4598 -4.7952 0.0657 -0.1188 0.9907
4.5952 -0.2580 -9.2774 -0.3743 0.6909 0.6185
-4.2935 -0.6682 9.2517 0.4034 -0.5884 -0.7007
-5.4383 -5.6747 4.6258 -0.0316 0.1644 -0.9859
-5.6967 5.0527 5.8688 -0.0263 -0.9996 0.0139
-1.2574 6.9060 1.5883 -0.0222 -0.8230 0.5676
5.3653 -5.2979 -5.5547 0.0263 0.9975 -0.0656
2.2336 -6.7124 -2.5404 0.0237 0.8841 -0.4667
5.3166 -5.2042 2.8691 0.7058 0.4857 -0.5158
10.3051 -2.7751 -0.5307 0.8225 0.5651 0.0644
-0.1920 -5.0537 -6.0121 -0.4690 0.8635 -0.1855
-6.2265 -3.6199 7.5549 0.1273 -0.2368 -0.9632
6.9226 -2.6127 4.3686 0.9415 0.1741 -0.2886
4.7259 1.6038 6.4586 0.9016 -0.4302 -0.0465
-0.4857 -1.9810 8.5077 0.6648 -0.3180 -0.6759
-6.9804 -3.5564 -3.5429 -0.8364 0.3986 -0.3763
-0.4476 1.3975 -8.4363 -0.7316 0.3497 0.5852
-0.7674 -6.6348 2.9992 0.2266 0.4730 -0.8515
-5.6473 -5.1806 5.6489 0.0309 0.0485 -0.9983
-3.0008 6.5551 -1.3586 -0.4023 -0.6551 0.6395
-2.4511 -3.6309 7.9158 0.4668 -0.1644 -0.8690
10.0048 0.6703 1.7328 0.9578 0.0750 0.2776
4.1440 -3.1995 6.0104 0.8507 0.0674 -0.5213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00 120.00   0.50    0.05    --   52.83  60.00 155.00  156
  2  ω    -14.00  64.00   0.50    0.05    --   52.83 -60.00  16.00  156
  3  ω     43.00 120.00   0.50    0.05    --   53.18  60.00 155.00  154
  4  ω    -14.00  63.00   0.50    0.05    --   53.18 -60.00  16.00  154
  5  ω     91.00 169.00   0.50    0.10    --  101.85  60.00 155.00  156
  6  ω     35.00 112.00   0.50    0.10    --  101.85 -60.00  16.00  154
  7  ω    -15.00  63.00   0.50    0.05    --   53.18 -57.00 -60.00  156
  8  ω     -1.00  83.00   0.50    0.05    --   53.18 -99.00-120.00  168
  9  ω    -17.00  57.00   0.50    0.05    --   53.18 -37.00-120.00  148
 10  ω     34.00  98.00   0.50    0.05    --   53.18-125.00-180.00  128
 11  ω    -17.00  57.00   0.50    0.05    --   53.18 -37.00  90.00  148
 12  ω    -17.00  57.00   0.50    0.05    --   53.18 -37.00  30.00  148
 13  ω     95.00 166.00   0.50    0.10    --  101.85 125.00  30.00  142
 14  ω     43.00 106.00   0.50    0.10    --  101.85 -99.00 -60.00  126
 15  ω     43.00 106.00   0.50    0.10    --  101.85 -99.00  30.00  126
 16  ω     97.00 174.00   0.50    0.10    --  101.85  37.00 150.00  154
 17  ω     92.00 170.00   0.50    0.10    --  101.85  57.00 120.00  156
 18  ω     43.00 106.00   0.50    0.10    --  101.85 -99.00  90.00  126
 19  ω     43.00 106.00   0.50    0.10    --  101.85 -99.00-180.00  126
 20  ω    128.00 170.00   0.50    0.10    --  101.85  57.00  90.00   84
 21  ω     53.00 106.00   0.50    0.10    --  101.85 -99.00   0.00  106
 22  ω     81.00 107.00   0.50    0.10    --  101.85 -37.00 -60.00   52
 23  ω     30.00  68.00   0.50    0.10    --  101.85 -37.00 -60.00   76
 24  ω     73.00 104.00   0.50    0.10    --  101.85 -99.00-120.00   62
 25  ω     44.00  94.00   0.50    0.10    --  101.85 -99.00 -30.00  100
 26  ω     43.00 105.00   0.50    0.10    --  101.85 -99.00-150.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0821294000
_diffrn_orient_matrix_UB_12      -0.0069358000
_diffrn_orient_matrix_UB_13      0.0812168000
_diffrn_orient_matrix_UB_21      0.0245700000
_diffrn_orient_matrix_UB_22      -0.1010209000
_diffrn_orient_matrix_UB_23      -0.0594947000
_diffrn_orient_matrix_UB_31      0.0304454000
_diffrn_orient_matrix_UB_32      0.1002319000
_diffrn_orient_matrix_UB_33      -0.0543738000
_diffrn_oxdiff_digest_frames     
;
01e0917e12c8325d0fdcdccc901aff67d9033864548
;
_diffrn_oxdiff_digest_hkl        
;
01e240ffcdd16ced41233e302d83769f3eb505
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5241
_reflns_number_total             5380
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         1.511
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.114
_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)+(0.0449P)²+5.2440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
;
_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 0.84182(2) 0.48399(2) 0.50722(2) 0.01966(8) Uani 1 1 d . . . . .
P1 P 0.82010(5) 0.35241(9) 0.62133(7) 0.01780(19) Uani 1 1 d . . . . .
C1 C 0.8454(2) 0.6049(3) 0.3979(3) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.7788(2) 0.6811(4) 0.3550(3) 0.0249(8) Uani 1 1 d . . . . .
H2 H 0.7366 0.6774 0.3804 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7728(2) 0.7610(4) 0.2771(3) 0.0280(9) Uani 1 1 d . . . . .
H3 H 0.7276 0.8122 0.2508 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8331(3) 0.7658(4) 0.2381(3) 0.0308(9) Uani 1 1 d . . . . .
H4 H 0.8288 0.8180 0.1832 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9000(3) 0.6939(4) 0.2799(4) 0.0313(9) Uani 1 1 d . . . . .
H5 H 0.9422 0.6984 0.2545 0.038 Uiso 1 1 calc R . . . .
C6 C 0.9053(2) 0.6150(4) 0.3590(3) 0.0254(8) Uani 1 1 d . . . . .
H6 H 0.9517 0.5667 0.3869 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7361(2) 0.4047(4) 0.6535(3) 0.0186(7) Uani 1 1 d . . . . .
C12 C 0.6865(2) 0.4948(3) 0.5955(3) 0.0169(7) Uani 1 1 d . . . . .
H12 H 0.6994 0.5315 0.5427 0.020 Uiso 1 1 calc R . . . .
C13 C 0.6179(2) 0.5327(3) 0.6126(3) 0.0174(7) Uani 1 1 d . . . . .
C14 C 0.5691(2) 0.6339(3) 0.5559(3) 0.0195(7) Uani 1 1 d . . . . .
C15 C 0.5938(2) 0.7082(4) 0.4909(3) 0.0232(8) Uani 1 1 d . . . . .
H15 H 0.6429 0.6907 0.4828 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5489(3) 0.8051(4) 0.4390(3) 0.0272(9) Uani 1 1 d . . . . .
H16 H 0.5669 0.8540 0.3959 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4765(3) 0.8305(4) 0.4505(3) 0.0278(9) Uani 1 1 d . . . . .
H17 H 0.4450 0.8971 0.4149 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4505(2) 0.7601(4) 0.5126(3) 0.0244(8) Uani 1 1 d . . . . .
H18 H 0.4009 0.7785 0.5191 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4956(2) 0.6610(3) 0.5671(3) 0.0188(7) Uani 1 1 d . . . . .
C20 C 0.4685(2) 0.5864(4) 0.6345(3) 0.0185(7) Uani 1 1 d . . . . .
C21 C 0.3923(2) 0.6016(4) 0.6400(3) 0.0245(8) Uani 1 1 d . . . . .
H21 H 0.3584 0.6630 0.6001 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3658(3) 0.5297(4) 0.7016(3) 0.0243(9) Uani 1 1 d . . . . .
H22 H 0.3140 0.5410 0.7034 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4160(2) 0.4391(4) 0.7620(3) 0.0253(8) Uani 1 1 d . . . . .
H23 H 0.3984 0.3895 0.8051 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4911(2) 0.4231(4) 0.7581(3) 0.0224(8) Uani 1 1 d . . . . .
H24 H 0.5246 0.3617 0.7987 0.027 Uiso 1 1 calc R . . . .
C25 C 0.5190(3) 0.4958(3) 0.6952(3) 0.0197(8) Uani 1 1 d . . . . .
C26 C 0.5960(2) 0.4725(3) 0.6866(3) 0.0176(7) Uani 1 1 d . . . . .
C27 C 0.6499(2) 0.3876(4) 0.7495(3) 0.0201(7) Uani 1 1 d . . . . .
H27 H 0.6382 0.3521 0.8035 0.024 Uiso 1 1 calc R . . . .
C28 C 0.7185(2) 0.3553(4) 0.7347(3) 0.0208(7) Uani 1 1 d . . . . .
H28 H 0.7543 0.2996 0.7791 0.025 Uiso 1 1 calc R . . . .
C31 C 0.8985(2) 0.3361(4) 0.7409(3) 0.0195(7) Uani 1 1 d . . . . .
C32 C 0.9386(3) 0.4436(4) 0.7838(3) 0.0272(9) Uani 1 1 d . . . . .
H32 H 0.9259 0.5201 0.7493 0.033 Uiso 1 1 calc R . . . .
C33 C 0.9970(3) 0.4397(4) 0.8765(3) 0.0327(10) Uani 1 1 d . . . . .
H33 H 1.0235 0.5136 0.9054 0.039 Uiso 1 1 calc R . . . .
C34 C 1.0169(3) 0.3282(4) 0.9274(3) 0.0297(9) Uani 1 1 d . . . . .
H34 H 1.0569 0.3256 0.9909 0.036 Uiso 1 1 calc R . . . .
C35 C 0.9780(2) 0.2213(4) 0.8850(3) 0.0260(8) Uani 1 1 d . . . . .
H35 H 0.9920 0.1449 0.9194 0.031 Uiso 1 1 calc R . . . .
C36 C 0.9186(2) 0.2237(4) 0.7923(3) 0.0235(8) Uani 1 1 d . . . . .
H36 H 0.8918 0.1496 0.7640 0.028 Uiso 1 1 calc R . . . .
C41 C 0.7954(2) 0.1961(4) 0.5742(3) 0.0196(7) Uani 1 1 d . . . . .
C42 C 0.8268(2) 0.1520(4) 0.5036(3) 0.0242(8) Uani 1 1 d . . . . .
H42 H 0.8585 0.2050 0.4800 0.029 Uiso 1 1 calc R . . . .
C43 C 0.8123(3) 0.0327(4) 0.4678(3) 0.0282(9) Uani 1 1 d . . . . .
H43 H 0.8334 0.0046 0.4192 0.034 Uiso 1 1 calc R . . . .
C44 C 0.7672(3) -0.0457(4) 0.5025(3) 0.0309(9) Uani 1 1 d . . . . .
H44 H 0.7581 -0.1284 0.4787 0.037 Uiso 1 1 calc R . . . .
C45 C 0.7352(3) -0.0037(4) 0.5722(4) 0.0342(11) Uani 1 1 d . . . . .
H45 H 0.7039 -0.0576 0.5958 0.041 Uiso 1 1 calc R . . . .
C46 C 0.7487(2) 0.1163(4) 0.6071(3) 0.0260(8) Uani 1 1 d . . . . .
H46 H 0.7259 0.1448 0.6540 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2989(9) . ?
Au1 C1 2.058(4) . ?
P1 C11 1.817(4) . ?
P1 C31 1.819(4) . ?
P1 C41 1.817(4) . ?
C1 C2 1.411(6) . ?
C1 C6 1.378(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(6) . ?
C6 H6 0.9500 . ?
C11 C12 1.389(5) . ?
C11 C28 1.410(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(6) . ?
C13 C14 1.463(5) . ?
C13 C26 1.410(5) . ?
C14 C15 1.411(5) . ?
C14 C19 1.418(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.408(5) . ?
C19 C20 1.464(5) . ?
C20 C21 1.410(6) . ?
C20 C25 1.417(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(6) . ?
C25 C26 1.455(6) . ?
C26 C27 1.415(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(5) . ?
C28 H28 0.9500 . ?
C31 C32 1.396(6) . ?
C31 C36 1.403(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(5) . ?
C36 H36 0.9500 . ?
C41 C42 1.400(5) . ?
C41 C46 1.395(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(6) . ?
C46 H46 0.9500 . ?

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
C1 Au1 P1 172.44(11) . . ?
C11 P1 Au1 110.30(13) . . ?
C11 P1 C31 103.73(17) . . ?
C11 P1 C41 105.31(17) . . ?
C31 P1 Au1 117.64(13) . . ?
C41 P1 Au1 112.97(13) . . ?
C41 P1 C31 105.82(17) . . ?
C2 C1 Au1 117.3(3) . . ?
C6 C1 Au1 126.2(3) . . ?
C6 C1 C2 116.5(4) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 122.0(4) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C12 C11 P1 119.1(3) . . ?
C12 C11 C28 118.7(4) . . ?
C28 C11 P1 122.2(3) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 C26 119.1(3) . . ?
C26 C13 C14 119.5(4) . . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 C19 118.3(3) . . ?
C19 C14 C13 120.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C20 119.7(3) . . ?
C18 C19 C14 118.6(4) . . ?
C18 C19 C20 121.7(4) . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 C25 118.7(4) . . ?
C25 C20 C19 119.8(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C26 119.9(4) . . ?
C24 C25 C20 118.9(4) . . ?
C24 C25 C26 121.1(4) . . ?
C13 C26 C25 120.2(4) . . ?
C13 C26 C27 118.1(4) . . ?
C27 C26 C25 121.7(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C11 C28 H28 120.0 . . ?
C27 C28 C11 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C32 C31 P1 117.0(3) . . ?
C32 C31 C36 119.2(4) . . ?
C36 C31 P1 123.8(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C42 C41 P1 118.5(3) . . ?
C46 C41 P1 123.2(3) . . ?
C46 C41 C42 118.3(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 H46 119.7 . . ?

_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 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.640
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
