# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Cu1b
_database_code_depnum_ccdc_archive 'CCDC 2520371'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2026-01-05 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-07-31
_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         'C74 H52 Au2 Cu2 N2 O P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C76 H52 Au2 Cu2 F6 N2 O7 P2 S2'
_chemical_formula_weight         1866.27
_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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   14.0784(3)
_cell_length_b                   15.9050(3)
_cell_length_c                   16.6057(2)
_cell_angle_alpha                95.5170(10)
_cell_angle_beta                 91.2950(10)
_cell_angle_gamma                112.378(2)
_cell_volume                     3415.26(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41505
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6370
_cell_measurement_theta_min      2.6830
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    10.235
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.297
_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    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 8 0 0.0216
8 -8 0 0.0216
2 0 10 0.0876
-2 0 -10 0.0876
4 7 0 0.0710
-4 -7 0 0.0470
2 6 -8 0.0777
4 5 5 0.0765
-3 -6 7 0.0657
9 -2 1 0.0343
7 -1 -6 0.0533
8 -2 4 0.0509
3 -10 0 0.0328
-7 2 -7 0.0731
-6 0 8 0.0657
-7 -2 5 0.0543
-9 1 0 0.0389
8 0 -1 0.0464
-2 3 10 0.0874

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
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
-8.0142 8.0194 0.0455 -0.0262 -0.9985 -0.0474
8.0142 -8.0194 -0.0455 0.0262 0.9985 0.0474
1.6474 -0.4725 10.4540 0.7033 0.0560 0.7087
-1.6474 0.4725 -10.4540 -0.7033 -0.0560 -0.7087
4.2573 6.5571 -0.0655 -0.5443 -0.0419 0.8379
-4.2573 -6.5571 0.0655 0.5443 0.0419 -0.8379
2.0094 5.9971 -7.9877 -0.9825 -0.1073 0.1500
3.9957 5.0163 5.0040 -0.0854 -0.0212 0.9961
-3.0079 -5.9987 6.9869 0.9576 0.0443 -0.2900
8.9929 -2.0020 1.0140 -0.2526 0.7412 0.6426
7.0010 -1.0115 -5.9829 -0.7155 0.6043 0.1464
7.9907 -1.9971 4.0097 0.0121 0.6443 0.7358
2.9931 -10.0168 0.0022 0.3716 0.7445 -0.5103
-6.9885 1.9923 -7.0053 -0.2767 -0.5474 -0.8291
-6.0039 0.0130 7.9826 0.8641 -0.4967 -0.0236
-7.0017 -1.9951 4.9829 0.7974 -0.4369 -0.4314
-8.9943 1.0019 -0.0152 0.3763 -0.6966 -0.6598
7.9964 -0.0018 -0.9853 -0.4526 0.5806 0.5953
-2.0065 3.0211 9.9886 0.6645 -0.3866 0.6465

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         2.679
_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 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     41.00 117.00   0.50    0.20    --   52.75  69.00-120.00  152
  2  ω    -11.00  65.00   0.50    0.20    --   53.02 -69.00 106.00  152
  3  ω     41.00 118.00   0.50    0.20    --   53.02  69.00-120.00  154
  4  ω     38.00 114.00   0.50    0.60    --  101.85 -69.00 106.00  152
  5  ω     90.00 166.00   0.50    0.60    --  101.85  69.00-120.00  152
  6  ω    -18.00  14.00   0.50    0.20    --   14.00 102.00-105.17   64
  7  ω    -12.00  65.00   0.50    0.20    --   52.75 -69.00 106.00  154
  8  ω     34.00  98.00   0.50    0.20    --   53.02-125.00   0.00  128
  9  ω     34.00  98.00   0.50    0.20    --   53.02-125.00  90.00  128
 10  ω    -18.00  57.00   0.50    0.20    --   53.02 -37.00 -60.00  150
 11  ω     46.00 123.00   0.50    0.20    --   58.00  68.00  28.13  154
 12  ω     50.00 127.00   0.50    0.20    --   62.00  69.00 -98.46  154
 13  ω     50.00 127.00   0.50    0.20    --   62.00  68.00 -53.67  154
 14  ω     50.00 127.00   0.50    0.20    --   62.00  67.00 174.01  154
 15  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00 -60.00  126
 16  ω     34.00 112.00   0.50    0.60    --  101.85 -57.00 -90.00  156
 17  ω     85.00 163.00   0.50    0.60    --  101.85  77.00 -60.00  156
 18  ω     32.00 120.00   0.50    0.60    --  101.85 -19.00-120.00  176
 19  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00 -90.00  126
 20  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00   0.00  126
 21  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00-120.00  126
 22  ω     30.00 107.00   0.50    0.60    --  101.85 -37.00  60.00  154
 23  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00-150.00  126
 24  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00  90.00  126
 25  ω     83.00 172.00   0.50    0.60    --  101.85  19.00-180.00  178
 26  ω     38.00 111.00   0.50    0.60    --  101.85-125.00 -60.00  146
 27  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00 150.00  126
 28  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00-180.00  126
 29  ω     85.00 163.00   0.50    0.60    --  101.85  77.00-150.00  156
 30  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00 -30.00  126
 31  ω     30.00 107.00   0.50    0.60    --  101.85 -37.00   0.00  154
 32  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00  30.00  126
 33  ω     34.00 112.00   0.50    0.60    --  101.85 -57.00 150.00  156
 34  ω     85.00 163.00   0.50    0.60    --  101.85  77.00  90.00  156
 35  ω     92.00 170.00   0.50    0.60    --  101.85  57.00 -90.00  156
 36  ω     43.00 106.00   0.50    0.60    --  101.85 -99.00  60.00  126
 37  ω     92.00 170.00   0.50    0.60    --  101.85  57.00-150.00  156
 38  ω     38.00 111.00   0.50    0.60    --  101.85-125.00  90.00  146
 39  ω     38.00 111.00   0.50    0.60    --  101.85-125.00  30.00  146
 40  ω    100.00 176.00   0.50    0.60    --  106.00  44.00 177.30  152
 41  ω     45.00 108.00   0.50    0.60    --  107.75-109.00 142.24  126
 42  ω      2.00  28.00   0.50    0.20    --   30.00  97.00 159.23   52
 43  ω     13.00  42.00   0.50    0.20    --   38.00  91.00  17.34   58
 44  ω     57.00 135.00   0.50    0.20    --   74.00  77.00  54.45  156
 45  ω     67.00 143.00   0.50    0.20    --   78.00  62.00   6.76  152
;
_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      -0.0476816000
_diffrn_orient_matrix_UB_12      -0.0513253000
_diffrn_orient_matrix_UB_13      0.0724694000
_diffrn_orient_matrix_UB_21      0.0715704000
_diffrn_orient_matrix_UB_22      -0.0529430000
_diffrn_orient_matrix_UB_23      -0.0083099000
_diffrn_orient_matrix_UB_31      0.0816479000
_diffrn_orient_matrix_UB_32      0.0753500000
_diffrn_orient_matrix_UB_33      0.0583297000
_diffrn_oxdiff_digest_frames     
;
01d3d037feb6356df8b71ddbacd3125cc106276b95a
;
_diffrn_oxdiff_digest_hkl        
;
0116aa5f3565d9b48a943d683be0eb2a7e8da5
;
_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                12360
_reflns_number_total             13937
_reflns_odcompleteness_completeness 99.72
_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.
 
 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 1.171.42.90a (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    ?
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13937
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.093
_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)+(0.0390P)²+4.9481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C2, C1, Cu2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Uiso: H1A(0.044) H1B(0.044)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), 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), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
  C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C73(H73), C74(H74),
 C75(H75), C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92),
  C93(H93), C94(H94), C95(H95), C96(H96)
;
_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 0.90546(2) 0.81644(2) 0.30350(2) 0.02521(5) Uani 1 1 d . . . . .
Au2 Au 0.53642(2) 0.65955(2) 0.32129(2) 0.02444(5) Uani 1 1 d . . . . .
Cu1 Cu 0.72546(4) 0.85025(4) 0.27780(3) 0.02592(12) Uani 1 1 d . . . . .
Cu2 Cu 0.69872(4) 0.62816(4) 0.25067(4) 0.02969(13) Uani 1 1 d . U . . .
S101 S 0.44995(8) 0.79347(7) 0.11189(6) 0.0321(2) Uani 1 1 d . . . . .
S111 S 0.85234(9) 0.73417(10) 0.01127(7) 0.0521(3) Uani 1 1 d . . . . .
P1 P 0.98827(7) 0.95812(6) 0.26529(6) 0.02499(19) Uani 1 1 d . . . . .
P2 P 0.44437(7) 0.51297(7) 0.26692(6) 0.02529(19) Uani 1 1 d . . . . .
F106 F 0.5718(2) 0.8930(3) 0.0101(2) 0.0630(9) Uani 1 1 d . . . . .
F107 F 0.4172(3) 0.8877(2) 0.00059(19) 0.0549(7) Uani 1 1 d . . . . .
F108 F 0.4501(3) 0.7723(2) -0.04666(17) 0.0557(8) Uani 1 1 d . . . . .
F116 F 0.7109(3) 0.7961(3) -0.0224(3) 0.0785(11) Uani 1 1 d . . . . .
F117 F 0.8026(3) 0.7862(2) -0.1228(2) 0.0699(10) Uani 1 1 d . . . . .
F118 F 0.8650(3) 0.8945(2) -0.0262(3) 0.0921(15) Uani 1 1 d . . . . .
O1 O 0.6915(2) 0.7392(2) 0.18309(18) 0.0292(6) Uani 1 1 d . . . . .
H1A H 0.735(5) 0.745(4) 0.156(4) 0.044 Uiso 1 1 d . . . . .
H1B H 0.644(5) 0.734(4) 0.162(3) 0.044 Uiso 1 1 d . . . . .
O102 O 0.5125(2) 0.7396(2) 0.11305(19) 0.0409(7) Uani 1 1 d . . . . .
O103 O 0.4844(2) 0.8743(2) 0.16927(19) 0.0420(7) Uani 1 1 d . . . . .
O104 O 0.3414(2) 0.7409(2) 0.1058(2) 0.0450(8) Uani 1 1 d . . . . .
O112 O 0.8506(3) 0.7690(4) 0.0950(2) 0.0771(15) Uani 1 1 d . . . . .
O113 O 0.7770(3) 0.6443(3) -0.0122(2) 0.0515(9) Uani 1 1 d . . . . .
O114 O 0.9538(3) 0.7538(3) -0.0155(2) 0.0674(13) Uani 1 1 d . . . . .
N22 N 0.8014(2) 0.9512(2) 0.2106(2) 0.0277(7) Uani 1 1 d . . . . .
N72 N 0.6036(3) 0.5275(2) 0.1723(2) 0.0311(7) Uani 1 1 d . . . . .
C1 C 0.8251(3) 0.6878(3) 0.3277(3) 0.0273(8) Uani 1 1 d . U . . .
C2 C 0.7842(3) 0.6086(3) 0.3437(3) 0.0320(9) Uani 1 1 d . U . . .
C3 C 0.7615(3) 0.5282(3) 0.3872(3) 0.0326(9) Uani 1 1 d . . . . .
C4 C 0.7940(3) 0.5415(3) 0.4700(3) 0.0359(9) Uani 1 1 d . . . . .
H4 H 0.8353 0.6012 0.4949 0.043 Uiso 1 1 calc R . . . .
C5 C 0.7665(3) 0.4690(3) 0.5147(3) 0.0350(9) Uani 1 1 d . . . . .
H5 H 0.7882 0.4796 0.5706 0.042 Uiso 1 1 calc R . . . .
C6 C 0.7072(3) 0.3792(3) 0.4804(3) 0.0313(8) Uani 1 1 d . . . . .
C7 C 0.6686(3) 0.3043(3) 0.5303(3) 0.0297(8) Uani 1 1 d . . . . .
C8 C 0.6836(3) 0.3190(3) 0.6155(3) 0.0312(8) Uani 1 1 d . . . . .
H8 H 0.7221 0.3790 0.6411 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6432(3) 0.2477(3) 0.6626(3) 0.0361(9) Uani 1 1 d . . . . .
H9 H 0.6554 0.2587 0.7199 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5851(3) 0.1604(3) 0.6260(3) 0.0362(9) Uani 1 1 d . . . . .
H10 H 0.5558 0.1117 0.6582 0.043 Uiso 1 1 calc R . . . .
C11 C 0.5699(3) 0.1443(3) 0.5425(3) 0.0345(9) Uani 1 1 d . . . . .
H11 H 0.5298 0.0840 0.5182 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6122(3) 0.2145(3) 0.4921(3) 0.0298(8) Uani 1 1 d . . . . .
C13 C 0.6003(3) 0.1964(3) 0.4038(3) 0.0270(8) Uani 1 1 d . . . . .
C14 C 0.5561(3) 0.1062(3) 0.3647(3) 0.0324(9) Uani 1 1 d . . . . .
H14 H 0.5321 0.0564 0.3963 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5472(3) 0.0893(3) 0.2810(3) 0.0385(10) Uani 1 1 d . . . . .
H15 H 0.5171 0.0282 0.2555 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5826(4) 0.1621(3) 0.2343(3) 0.0357(9) Uani 1 1 d . . . . .
H16 H 0.5772 0.1507 0.1769 0.043 Uiso 1 1 calc R . . . .
C17 C 0.6253(3) 0.2509(3) 0.2717(3) 0.0359(9) Uani 1 1 d . . . . .
H17 H 0.6487 0.3001 0.2392 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6351(3) 0.2700(3) 0.3563(3) 0.0306(8) Uani 1 1 d . . . . .
C19 C 0.6848(3) 0.3646(3) 0.3958(2) 0.0264(8) Uani 1 1 d . . . . .
C20 C 0.7090(3) 0.4404(3) 0.3517(3) 0.0327(9) Uani 1 1 d . . . . .
H20 H 0.6885 0.4305 0.2956 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9032(3) 0.9864(3) 0.1977(2) 0.0262(8) Uani 1 1 d . . . . .
C23 C 0.7386(3) 0.9781(3) 0.1665(3) 0.0330(9) Uani 1 1 d . . . . .
H23 H 0.6670 0.9537 0.1747 0.040 Uiso 1 1 calc R . . . .
C24 C 0.7731(3) 1.0389(3) 0.1104(3) 0.0377(10) Uani 1 1 d . . . . .
H24 H 0.7264 1.0574 0.0819 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8768(3) 1.0733(3) 0.0956(3) 0.0380(10) Uani 1 1 d . . . . .
H25 H 0.9021 1.1141 0.0558 0.046 Uiso 1 1 calc R . . . .
C26 C 0.9421(3) 1.0465(3) 0.1402(3) 0.0335(9) Uani 1 1 d . . . . .
H26 H 1.0135 1.0692 0.1316 0.040 Uiso 1 1 calc R . . . .
C31 C 1.0336(3) 1.0549(3) 0.3445(2) 0.0261(8) Uani 1 1 d . . . . .
C32 C 1.0654(3) 1.0398(3) 0.4192(3) 0.0305(8) Uani 1 1 d . . . . .
H32 H 1.0569 0.9797 0.4296 0.037 Uiso 1 1 calc R . . . .
C33 C 1.1099(3) 1.1130(3) 0.4791(3) 0.0342(9) Uani 1 1 d . . . . .
H33 H 1.1326 1.1031 0.5303 0.041 Uiso 1 1 calc R . . . .
C34 C 1.1211(3) 1.1999(3) 0.4641(3) 0.0339(9) Uani 1 1 d . . . . .
H34 H 1.1510 1.2497 0.5053 0.041 Uiso 1 1 calc R . . . .
C35 C 1.0889(3) 1.2147(3) 0.3896(3) 0.0348(9) Uani 1 1 d . . . . .
H35 H 1.0972 1.2748 0.3795 0.042 Uiso 1 1 calc R . . . .
C36 C 1.0445(3) 1.1421(3) 0.3293(3) 0.0307(8) Uani 1 1 d . . . . .
H36 H 1.0219 1.1521 0.2781 0.037 Uiso 1 1 calc R . . . .
C41 C 1.1025(3) 0.9690(3) 0.2108(2) 0.0284(8) Uani 1 1 d . . . . .
C42 C 1.0973(3) 0.8977(3) 0.1527(3) 0.0333(9) Uani 1 1 d . . . . .
H42 H 1.0335 0.8480 0.1385 0.040 Uiso 1 1 calc R . . . .
C43 C 1.1850(4) 0.8994(3) 0.1157(3) 0.0405(10) Uani 1 1 d . . . . .
H43 H 1.1813 0.8506 0.0764 0.049 Uiso 1 1 calc R . . . .
C44 C 1.2782(4) 0.9723(4) 0.1358(3) 0.0436(11) Uani 1 1 d . . . . .
H44 H 1.3384 0.9731 0.1106 0.052 Uiso 1 1 calc R . . . .
C45 C 1.2832(3) 1.0432(3) 0.1924(3) 0.0427(11) Uani 1 1 d . . . . .
H45 H 1.3472 1.0931 0.2057 0.051 Uiso 1 1 calc R . . . .
C46 C 1.1966(3) 1.0430(3) 0.2303(3) 0.0354(9) Uani 1 1 d . . . . .
H46 H 1.2008 1.0925 0.2690 0.042 Uiso 1 1 calc R . . . .
C51 C 0.6250(3) 0.7899(3) 0.3614(2) 0.0260(8) Uani 1 1 d . . . . .
C52 C 0.6712(3) 0.8715(3) 0.3881(2) 0.0280(8) Uani 1 1 d . . . . .
C53 C 0.7087(3) 0.9574(3) 0.4399(2) 0.0253(8) Uani 1 1 d . . . . .
C54 C 0.6939(3) 0.9589(3) 0.5236(3) 0.0304(8) Uani 1 1 d . . . . .
H54 H 0.6527 0.9043 0.5451 0.037 Uiso 1 1 calc R . . . .
C55 C 0.7392(3) 1.0391(3) 0.5741(3) 0.0302(8) Uani 1 1 d . . . . .
H55 H 0.7306 1.0388 0.6306 0.036 Uiso 1 1 calc R . . . .
C56 C 0.7984(3) 1.1224(3) 0.5437(2) 0.0272(8) Uani 1 1 d . . . . .
C57 C 0.8532(3) 1.2065(3) 0.5976(3) 0.0294(8) Uani 1 1 d . . . . .
C58 C 0.8543(3) 1.2077(3) 0.6824(3) 0.0370(10) Uani 1 1 d . . . . .
H58 H 0.8184 1.1526 0.7052 0.044 Uiso 1 1 calc R . . . .
C59 C 0.9061(4) 1.2866(3) 0.7330(3) 0.0424(11) Uani 1 1 d . . . . .
H59 H 0.9053 1.2861 0.7901 0.051 Uiso 1 1 calc R . . . .
C60 C 0.9598(3) 1.3674(3) 0.7000(3) 0.0405(11) Uani 1 1 d . . . . .
H60 H 0.9966 1.4219 0.7348 0.049 Uiso 1 1 calc R . . . .
C61 C 0.9596(3) 1.3686(3) 0.6175(3) 0.0378(10) Uani 1 1 d . . . . .
H61 H 0.9958 1.4245 0.5959 0.045 Uiso 1 1 calc R . . . .
C62 C 0.9069(3) 1.2885(3) 0.5641(3) 0.0327(9) Uani 1 1 d . . . . .
C63 C 0.9054(3) 1.2900(3) 0.4761(3) 0.0318(9) Uani 1 1 d . . . . .
C64 C 0.9529(3) 1.3714(3) 0.4396(3) 0.0380(10) Uani 1 1 d . . . . .
H64 H 0.9895 1.4268 0.4734 0.046 Uiso 1 1 calc R . . . .
C65 C 0.9481(4) 1.3733(3) 0.3574(3) 0.0425(11) Uani 1 1 d . . . . .
H65 H 0.9824 1.4289 0.3348 0.051 Uiso 1 1 calc R . . . .
C66 C 0.8928(3) 1.2935(3) 0.3072(3) 0.0387(10) Uani 1 1 d . . . . .
H66 H 0.8870 1.2947 0.2503 0.046 Uiso 1 1 calc R . . . .
C67 C 0.8465(3) 1.2124(3) 0.3402(3) 0.0335(9) Uani 1 1 d . . . . .
H67 H 0.8094 1.1579 0.3053 0.040 Uiso 1 1 calc R . . . .
C68 C 0.8529(3) 1.2087(3) 0.4243(3) 0.0295(8) Uani 1 1 d . . . . .
C69 C 0.8043(3) 1.1225(3) 0.4593(3) 0.0279(8) Uani 1 1 d . . . . .
C70 C 0.7618(3) 1.0390(3) 0.4095(3) 0.0278(8) Uani 1 1 d . . . . .
H70 H 0.7699 1.0387 0.3529 0.033 Uiso 1 1 calc R . . . .
C71 C 0.5008(3) 0.4834(3) 0.1755(2) 0.0273(8) Uani 1 1 d . . . . .
C73 C 0.6473(4) 0.5067(3) 0.1063(3) 0.0405(10) Uani 1 1 d . . . . .
H73 H 0.7195 0.5374 0.1033 0.049 Uiso 1 1 calc R . . . .
C74 C 0.5927(4) 0.4430(3) 0.0426(3) 0.0428(11) Uani 1 1 d . . . . .
H74 H 0.6268 0.4295 -0.0026 0.051 Uiso 1 1 calc R . . . .
C75 C 0.4879(4) 0.3993(3) 0.0458(3) 0.0384(10) Uani 1 1 d . . . . .
H75 H 0.4484 0.3554 0.0026 0.046 Uiso 1 1 calc R . . . .
C76 C 0.4408(3) 0.4204(3) 0.1129(3) 0.0323(9) Uani 1 1 d . . . . .
H76 H 0.3684 0.3919 0.1159 0.039 Uiso 1 1 calc R . . . .
C81 C 0.4332(3) 0.4258(3) 0.3334(2) 0.0268(8) Uani 1 1 d . . . . .
C82 C 0.4165(3) 0.4450(3) 0.4143(2) 0.0293(8) Uani 1 1 d . . . . .
H82 H 0.4192 0.5042 0.4335 0.035 Uiso 1 1 calc R . . . .
C83 C 0.3962(3) 0.3796(3) 0.4665(3) 0.0340(9) Uani 1 1 d . . . . .
H83 H 0.3848 0.3933 0.5215 0.041 Uiso 1 1 calc R . . . .
C84 C 0.3922(3) 0.2933(3) 0.4387(3) 0.0347(9) Uani 1 1 d . . . . .
H84 H 0.3783 0.2479 0.4749 0.042 Uiso 1 1 calc R . . . .
C85 C 0.4083(3) 0.2727(3) 0.3585(3) 0.0340(9) Uani 1 1 d . . . . .
H85 H 0.4054 0.2134 0.3398 0.041 Uiso 1 1 calc R . . . .
C86 C 0.4287(3) 0.3392(3) 0.3054(3) 0.0300(8) Uani 1 1 d . . . . .
H86 H 0.4395 0.3255 0.2502 0.036 Uiso 1 1 calc R . . . .
C91 C 0.3124(3) 0.4881(3) 0.2322(2) 0.0280(8) Uani 1 1 d . . . . .
C92 C 0.2932(4) 0.5539(3) 0.1920(3) 0.0357(9) Uani 1 1 d . . . . .
H92 H 0.3478 0.6098 0.1845 0.043 Uiso 1 1 calc R . . . .
C93 C 0.1936(4) 0.5366(4) 0.1634(3) 0.0434(11) Uani 1 1 d . . . . .
H93 H 0.1798 0.5811 0.1364 0.052 Uiso 1 1 calc R . . . .
C94 C 0.1142(4) 0.4551(4) 0.1738(3) 0.0473(12) Uani 1 1 d . . . . .
H94 H 0.0461 0.4440 0.1542 0.057 Uiso 1 1 calc R . . . .
C95 C 0.1333(3) 0.3902(4) 0.2123(3) 0.0440(11) Uani 1 1 d . . . . .
H95 H 0.0787 0.3337 0.2180 0.053 Uiso 1 1 calc R . . . .
C96 C 0.2321(3) 0.4066(3) 0.2431(3) 0.0359(9) Uani 1 1 d . . . . .
H96 H 0.2447 0.3624 0.2714 0.043 Uiso 1 1 calc R . . . .
C105 C 0.4737(4) 0.8380(3) 0.0140(3) 0.0415(10) Uani 1 1 d . . . . .
C115 C 0.8057(5) 0.8057(4) -0.0422(4) 0.0610(17) 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 Cu1 2.8153(6) . ?
Au1 P1 2.2689(10) . ?
Au1 C1 2.010(4) . ?
Au2 Cu2 2.7789(6) . ?
Au2 P2 2.2742(9) . ?
Au2 C51 2.007(4) . ?
Cu1 O1 2.147(3) . ?
Cu1 N22 2.014(3) . ?
Cu1 C51 2.039(4) . ?
Cu1 C52 2.048(4) . ?
Cu2 O1 2.214(3) . ?
Cu2 N72 1.984(3) . ?
Cu2 C1 2.020(4) . ?
Cu2 C2 2.056(4) . ?
S101 O102 1.444(3) . ?
S101 O103 1.437(3) . ?
S101 O104 1.432(3) . ?
S101 C105 1.822(5) . ?
S111 O112 1.450(4) . ?
S111 O113 1.428(4) . ?
S111 O114 1.432(4) . ?
S111 C115 1.804(8) . ?
P1 C21 1.828(4) . ?
P1 C31 1.825(4) . ?
P1 C41 1.822(4) . ?
P2 C71 1.832(4) . ?
P2 C81 1.818(4) . ?
P2 C91 1.814(4) . ?
F106 C105 1.331(6) . ?
F107 C105 1.347(6) . ?
F108 C105 1.318(6) . ?
F116 C115 1.336(7) . ?
F117 C115 1.340(7) . ?
F118 C115 1.335(6) . ?
N22 C21 1.357(5) . ?
N22 C23 1.350(5) . ?
N72 C71 1.351(5) . ?
N72 C73 1.345(6) . ?
C1 C2 1.229(6) . ?
C2 C3 1.461(6) . ?
C3 C4 1.410(6) . ?
C3 C20 1.372(6) . ?
C4 C5 1.367(6) . ?
C5 C6 1.406(6) . ?
C6 C7 1.454(6) . ?
C6 C19 1.410(6) . ?
C7 C8 1.410(6) . ?
C7 C12 1.417(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.385(7) . ?
C10 C11 1.381(6) . ?
C11 C12 1.414(6) . ?
C12 C13 1.461(6) . ?
C13 C14 1.410(6) . ?
C13 C18 1.411(6) . ?
C14 C15 1.383(6) . ?
C15 C16 1.394(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.474(6) . ?
C19 C20 1.404(6) . ?
C21 C26 1.388(6) . ?
C23 C24 1.369(6) . ?
C24 C25 1.387(6) . ?
C25 C26 1.380(6) . ?
C31 C32 1.383(6) . ?
C31 C36 1.383(6) . ?
C32 C33 1.388(6) . ?
C33 C34 1.378(6) . ?
C34 C35 1.381(6) . ?
C35 C36 1.388(6) . ?
C41 C42 1.394(6) . ?
C41 C46 1.402(6) . ?
C42 C43 1.384(6) . ?
C43 C44 1.387(7) . ?
C44 C45 1.376(7) . ?
C45 C46 1.384(6) . ?
C51 C52 1.239(6) . ?
C52 C53 1.446(5) . ?
C53 C54 1.409(6) . ?
C53 C70 1.379(6) . ?
C54 C55 1.375(6) . ?
C55 C56 1.417(6) . ?
C56 C57 1.462(5) . ?
C56 C69 1.408(6) . ?
C57 C58 1.406(6) . ?
C57 C62 1.410(6) . ?
C58 C59 1.374(6) . ?
C59 C60 1.390(7) . ?
C60 C61 1.372(7) . ?
C61 C62 1.413(6) . ?
C62 C63 1.464(6) . ?
C63 C64 1.414(6) . ?
C63 C68 1.409(6) . ?
C64 C65 1.370(7) . ?
C65 C66 1.388(7) . ?
C66 C67 1.378(6) . ?
C67 C68 1.407(6) . ?
C68 C69 1.462(6) . ?
C69 C70 1.402(6) . ?
C71 C76 1.383(5) . ?
C73 C74 1.378(6) . ?
C74 C75 1.375(7) . ?
C75 C76 1.388(6) . ?
C81 C82 1.394(6) . ?
C81 C86 1.387(6) . ?
C82 C83 1.368(6) . ?
C83 C84 1.385(6) . ?
C84 C85 1.385(6) . ?
C85 C86 1.393(6) . ?
C91 C92 1.399(6) . ?
C91 C96 1.388(6) . ?
C92 C93 1.385(6) . ?
C93 C94 1.381(8) . ?
C94 C95 1.369(8) . ?
C95 C96 1.389(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cu1 84.94(3) . . ?
C1 Au1 Cu1 92.42(11) . . ?
C1 Au1 P1 174.89(12) . . ?
P2 Au2 Cu2 83.19(3) . . ?
C51 Au2 Cu2 92.76(11) . . ?
C51 Au2 P2 175.23(11) . . ?
O1 Cu1 Au1 82.80(9) . . ?
N22 Cu1 Au1 90.32(9) . . ?
N22 Cu1 O1 96.66(13) . . ?
N22 Cu1 C51 155.32(15) . . ?
N22 Cu1 C52 123.89(15) . . ?
C51 Cu1 Au1 108.20(11) . . ?
C51 Cu1 O1 101.63(14) . . ?
C51 Cu1 C52 35.29(16) . . ?
C52 Cu1 Au1 108.56(11) . . ?
C52 Cu1 O1 136.86(14) . . ?
O1 Cu2 Au2 79.19(8) . . ?
N72 Cu2 Au2 91.97(10) . . ?
N72 Cu2 O1 94.96(13) . . ?
N72 Cu2 C1 153.66(15) . . ?
N72 Cu2 C2 123.80(16) . . ?
C1 Cu2 Au2 108.22(12) . . ?
C1 Cu2 O1 105.12(13) . . ?
C1 Cu2 C2 35.08(16) . . ?
C2 Cu2 Au2 106.09(12) . . ?
C2 Cu2 O1 140.05(14) . . ?
O102 S101 C105 102.6(2) . . ?
O103 S101 O102 114.8(2) . . ?
O103 S101 C105 103.8(2) . . ?
O104 S101 O102 114.4(2) . . ?
O104 S101 O103 115.6(2) . . ?
O104 S101 C105 103.3(2) . . ?
O112 S111 C115 101.5(3) . . ?
O113 S111 O112 114.3(3) . . ?
O113 S111 O114 117.1(3) . . ?
O113 S111 C115 103.2(2) . . ?
O114 S111 O112 113.9(2) . . ?
O114 S111 C115 104.2(3) . . ?
C21 P1 Au1 110.33(13) . . ?
C31 P1 Au1 117.82(13) . . ?
C31 P1 C21 103.75(18) . . ?
C41 P1 Au1 113.30(14) . . ?
C41 P1 C21 106.67(18) . . ?
C41 P1 C31 104.00(18) . . ?
C71 P2 Au2 111.12(13) . . ?
C81 P2 Au2 115.38(13) . . ?
C81 P2 C71 106.30(18) . . ?
C91 P2 Au2 115.70(13) . . ?
C91 P2 C71 103.33(18) . . ?
C91 P2 C81 103.87(18) . . ?
Cu1 O1 Cu2 102.04(12) . . ?
C21 N22 Cu1 128.5(3) . . ?
C23 N22 Cu1 113.4(3) . . ?
C23 N22 C21 117.6(3) . . ?
C71 N72 Cu2 127.5(3) . . ?
C73 N72 Cu2 114.7(3) . . ?
C73 N72 C71 117.6(4) . . ?
Au1 C1 Cu2 110.41(19) . . ?
C2 C1 Au1 174.4(3) . . ?
C2 C1 Cu2 74.1(3) . . ?
C1 C2 Cu2 70.9(3) . . ?
C1 C2 C3 159.9(4) . . ?
C3 C2 Cu2 128.7(3) . . ?
C4 C3 C2 118.4(4) . . ?
C20 C3 C2 123.3(4) . . ?
C20 C3 C4 118.2(4) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 C6 122.1(4) . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 C19 117.4(4) . . ?
C19 C6 C7 121.1(4) . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 C12 119.2(4) . . ?
C12 C7 C6 119.0(4) . . ?
C9 C8 C7 121.3(4) . . ?
C10 C9 C8 119.8(4) . . ?
C11 C10 C9 119.9(4) . . ?
C10 C11 C12 122.1(4) . . ?
C7 C12 C13 120.4(4) . . ?
C11 C12 C7 117.7(4) . . ?
C11 C12 C13 122.0(4) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 C18 119.1(4) . . ?
C18 C13 C12 119.7(4) . . ?
C15 C14 C13 121.0(4) . . ?
C14 C15 C16 119.8(4) . . ?
C17 C16 C15 120.0(4) . . ?
C16 C17 C18 121.4(4) . . ?
C13 C18 C19 120.0(4) . . ?
C17 C18 C13 118.7(4) . . ?
C17 C18 C19 121.2(4) . . ?
C6 C19 C18 118.9(4) . . ?
C20 C19 C6 119.3(4) . . ?
C20 C19 C18 121.8(4) . . ?
C3 C20 C19 122.0(4) . . ?
N22 C21 P1 116.7(3) . . ?
N22 C21 C26 121.8(4) . . ?
C26 C21 P1 121.4(3) . . ?
N22 C23 C24 123.1(4) . . ?
C23 C24 C25 119.5(4) . . ?
C26 C25 C24 118.2(4) . . ?
C25 C26 C21 119.9(4) . . ?
C32 C31 P1 117.3(3) . . ?
C36 C31 P1 121.9(3) . . ?
C36 C31 C32 120.5(4) . . ?
C31 C32 C33 119.6(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 120.2(4) . . ?
C34 C35 C36 120.2(4) . . ?
C31 C36 C35 119.4(4) . . ?
C42 C41 P1 118.4(3) . . ?
C42 C41 C46 119.6(4) . . ?
C46 C41 P1 121.8(3) . . ?
C43 C42 C41 120.1(4) . . ?
C42 C43 C44 120.2(4) . . ?
C45 C44 C43 119.8(4) . . ?
C44 C45 C46 121.0(4) . . ?
C45 C46 C41 119.3(4) . . ?
Au2 C51 Cu1 111.34(18) . . ?
C52 C51 Au2 173.9(3) . . ?
C52 C51 Cu1 72.8(3) . . ?
C51 C52 Cu1 72.0(3) . . ?
C51 C52 C53 163.2(4) . . ?
C53 C52 Cu1 124.7(3) . . ?
C54 C53 C52 120.1(4) . . ?
C70 C53 C52 121.3(4) . . ?
C70 C53 C54 118.5(4) . . ?
C55 C54 C53 120.0(4) . . ?
C54 C55 C56 121.6(4) . . ?
C55 C56 C57 121.9(4) . . ?
C69 C56 C55 118.2(4) . . ?
C69 C56 C57 119.9(4) . . ?
C58 C57 C56 121.5(4) . . ?
C58 C57 C62 118.9(4) . . ?
C62 C57 C56 119.6(4) . . ?
C59 C58 C57 121.5(5) . . ?
C58 C59 C60 119.6(5) . . ?
C61 C60 C59 120.3(4) . . ?
C60 C61 C62 121.3(4) . . ?
C57 C62 C61 118.3(4) . . ?
C57 C62 C63 120.3(4) . . ?
C61 C62 C63 121.4(4) . . ?
C64 C63 C62 122.5(4) . . ?
C68 C63 C62 120.0(4) . . ?
C68 C63 C64 117.5(4) . . ?
C65 C64 C63 122.4(4) . . ?
C64 C65 C66 119.6(4) . . ?
C67 C66 C65 119.9(4) . . ?
C66 C67 C68 121.3(4) . . ?
C63 C68 C69 119.4(4) . . ?
C67 C68 C63 119.3(4) . . ?
C67 C68 C69 121.3(4) . . ?
C56 C69 C68 120.3(4) . . ?
C70 C69 C56 118.8(4) . . ?
C70 C69 C68 120.9(4) . . ?
C53 C70 C69 122.4(4) . . ?
N72 C71 P2 116.3(3) . . ?
N72 C71 C76 122.1(4) . . ?
C76 C71 P2 121.6(3) . . ?
N72 C73 C74 123.3(4) . . ?
C75 C74 C73 118.6(4) . . ?
C74 C75 C76 119.1(4) . . ?
C71 C76 C75 119.1(4) . . ?
C82 C81 P2 116.9(3) . . ?
C86 C81 P2 123.0(3) . . ?
C86 C81 C82 119.7(4) . . ?
C83 C82 C81 120.7(4) . . ?
C82 C83 C84 119.7(4) . . ?
C85 C84 C83 120.5(4) . . ?
C84 C85 C86 119.8(4) . . ?
C81 C86 C85 119.6(4) . . ?
C92 C91 P2 117.5(3) . . ?
C96 C91 P2 122.4(3) . . ?
C96 C91 C92 120.0(4) . . ?
C93 C92 C91 119.1(4) . . ?
C94 C93 C92 120.6(5) . . ?
C95 C94 C93 120.2(4) . . ?
C94 C95 C96 120.4(5) . . ?
C91 C96 C95 119.6(4) . . ?
F106 C105 S101 111.7(3) . . ?
F106 C105 F107 106.7(4) . . ?
F107 C105 S101 111.0(3) . . ?
F108 C105 S101 112.2(3) . . ?
F108 C105 F106 107.9(4) . . ?
F108 C105 F107 107.0(4) . . ?
F116 C115 S111 111.4(4) . . ?
F116 C115 F117 107.8(6) . . ?
F117 C115 S111 111.9(4) . . ?
F118 C115 S111 112.6(5) . . ?
F118 C115 F116 106.8(5) . . ?
F118 C115 F117 106.0(5) . . ?

_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 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.682

#===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_Cu1a
_database_code_depnum_ccdc_archive 'CCDC 2520370'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2026-01-05 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_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         
'4(C74 H50 Au2 Cu2 F2 N2 O2 P3), 4(F6 P), 3(C6 H14), C H2 Cl2'
_chemical_formula_sum            'C315 H244 Au8 Cl2 Cu8 F32 N8 O8 P16'
_chemical_formula_weight         7527.64
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   18.8859(4)
_cell_length_b                   19.3043(3)
_cell_length_c                   22.4193(4)
_cell_angle_alpha                89.9310(10)
_cell_angle_beta                 69.060(2)
_cell_angle_gamma                66.344(2)
_cell_volume                     6895.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    55786
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.0850
_cell_measurement_theta_min      2.7580
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    10.178
_exptl_absorpt_correction_T_max  0.70548
_exptl_absorpt_correction_T_min  0.68631
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 0 0.0010
-10 0 0 0.0072
3 12 -6 0.0564
-4 2 -14 0.0557
5 0 15 0.0443
7 10 9 0.0393
-7 -10 -9 0.0317
-5 -12 2 0.0656
-7 -9 -10 0.0332
3 -6 -7 0.0193

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.008
_exptl_crystal_size_rad          0.024
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
10.2126 -0.4144 0.1324 -0.0793 0.9948 -0.0646
-10.2126 0.4144 -0.1324 0.0793 -0.9948 0.0646
3.4023 11.5246 -5.6389 0.9440 0.0765 -0.3210
-4.0327 1.5989 -14.4243 0.7499 0.0578 0.6590
4.8058 0.0099 14.5401 -0.6591 -0.0503 -0.7503
7.4495 9.6538 9.2054 0.1588 0.0158 -0.9872
-7.4482 -9.7306 -9.0953 -0.1683 -0.0166 0.9856
-5.0267 -12.3871 1.9128 -0.8264 -0.0678 0.5589
-6.9956 -8.9915 -9.9989 -0.0851 0.0300 0.9898
2.9983 -6.0062 -6.9894 -0.0792 0.7695 0.6173

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            142176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         2.534
_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 0.999
_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     68.00 106.00   0.50    0.75    --  102.08 -99.00 -60.00   76
  2  ω     41.00  84.00   0.50    0.75    --  102.08-125.00 -30.00   86
  3  ω     40.00  99.00   0.50    0.75    --  102.08 -99.00   0.00  118
  4  ω     64.00 106.00   0.50    0.75    --  102.08 -99.00  60.00   84
  5  ω     19.00 104.00   0.50    0.25    --   51.93-125.00 150.00  170
  6  ω     72.00 105.00   0.50    0.75    --  102.08 -99.00  90.00   66
  7  ω     40.00 106.00   0.50    0.75    --  102.08 -99.00  30.00  132
  8  ω     51.00 106.00   0.50    0.75    --  102.08 -99.00 120.00  110
  9  ω     37.00 100.00   0.50    0.75    --  102.08 -99.00 150.00  126
 10  ω     58.00 106.00   0.50    0.75    --  102.08 -99.00 -30.00   96
 11  ω     38.00 104.00   0.50    0.75    --  102.08 -99.00 -90.00  132
 12  ω     58.00 104.00   0.50    0.75    --  102.08 -99.00-150.00   92
 13  ω     48.00 106.00   0.50    0.75    --  102.08 -99.00-180.00  116
 14  ω     66.00 106.00   0.50    0.75    --  102.08 -99.00-120.00   80
 15  ω     26.00  51.00   0.50    0.75    --  102.08 -38.00 120.00   50
 16  ω     31.00  96.00   0.50    0.75    --  102.08 -66.00 151.00  130
 17  ω    -19.00  71.00   0.50    0.25    --   51.93 -66.00 151.00  180
 18  ω     28.00  73.00   0.50    0.75    --  102.08 -57.00  60.00   90
 19  ω     34.00  73.00   0.50    0.75    --  102.08 -57.00  30.00   78
 20  ω     46.00  72.00   0.50    0.75    --  102.08 -57.00  90.00   52
 21  ω     42.00  68.00   0.50    0.75    --  102.08 -57.00   0.00   52
 22  ω     28.00  56.00   0.50    0.75    --  102.08 -57.00 -30.00   56
 23  ω     30.00  56.00   0.50    0.75    --  102.08 -57.00-150.00   52
 24  ω     29.00  69.00   0.50    0.75    --  102.08 -57.00-180.00   80
 25  ω    119.00 145.00   0.50    0.75    --  102.08 125.00  30.00   52
 26  ω     78.00 166.00   0.50    0.75    --  102.08  77.00 -60.00  176
 27  ω    104.00 171.00   0.50    0.75    --  102.08  38.00-120.00  134
 28  ω     83.00 174.00   0.50    0.75    --  102.08  66.00 -73.00  182
 29  ω     33.00 123.00   0.50    0.25    --   51.93  66.00 -73.00  180
 30  ω    136.00 162.00   0.50    0.75    --  102.08  19.00-150.00   52
 31  ω     66.00 131.00   0.50    0.75    --  102.08  19.00-150.00  130
 32  ω     68.00 129.00   0.50    0.75    --  102.08  19.00  90.00  122
 33  ω     98.00 166.00   0.50    0.75    --  102.08  38.00 120.00  136
 34  ω    141.00 175.00   0.50    0.75    --  102.08  19.00  90.00   68
 35  ω    105.00 162.00   0.50    0.75    --  102.08  38.00   0.00  114
 36  ω    -71.00  20.00   0.50    0.25    --  -51.43  66.00 -73.00  182
 37  ω    -71.00 -16.00   0.50    0.75    --  -87.66  66.00 -73.00  110
 38  ω     -4.00  25.00   0.50    0.25    --  -51.43  19.00-150.00   58
 39  ω    -54.00 -13.00   0.50    0.75    --  -87.66  57.00 120.00   82
 40  ω   -112.00 -17.00   0.50    0.75    --  -87.66 125.00 -60.00  190
 41  ω    -92.00 -19.00   0.50    0.75    --  -87.66 125.00-180.00  146
 42  ω   -159.00 -68.00   0.50    0.75    --  -87.66 -66.00 151.00  182
 43  ω   -123.00 -32.00   0.50    0.25    --  -51.43 -66.00 151.00  182
 44  ω   -168.00-100.00   0.50    0.75    --  -95.50 -62.00-140.09  136
 45  ω   -155.00 -86.00   0.50    0.75    --  -87.66 -99.00 -90.00  138
 46  ω   -102.00 -74.00   0.50    0.75    --  -87.66-125.00 -60.00   56
 47  ω   -158.00 -74.00   0.50    0.75    --  -87.66-125.00 -60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046865000
_diffrn_orient_matrix_UB_12      0.0618509000
_diffrn_orient_matrix_UB_13      -0.0438256000
_diffrn_orient_matrix_UB_21      0.0962777000
_diffrn_orient_matrix_UB_22      -0.0390366000
_diffrn_orient_matrix_UB_23      -0.0352533000
_diffrn_orient_matrix_UB_31      -0.0076971000
_diffrn_orient_matrix_UB_32      -0.0495698000
_diffrn_orient_matrix_UB_33      -0.0490272000
_diffrn_oxdiff_digest_frames     
;
0161d201d853ecb9118cc5b0a7b25e4e3105280643a
;
_diffrn_oxdiff_digest_hkl        
;
013959c8cb37a1322dfe4a94855592ae7ac35d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24698
_reflns_number_total             28119
_reflns_odcompleteness_completeness 99.72
_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 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (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         1.523
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1817
_refine_ls_number_reflns         28119
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.060
_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)+(0.0433P)²+20.4779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C412-C413
 1.54 with sigma of 0.01
 C415-C414
 1.54 with sigma of 0.02
 C414-C413
 1.54 with sigma of 0.01
 C415-C416
 1.54 with sigma of 0.02
 Cl31-C301 = Cl32-C301
 1.7 with sigma of 0.01
 C413-C415
 2.5 with sigma of 0.04
 C414-C416
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C411) = Uanis(C416)
4. Rigid body (RIGU) restrains
 P201, F202, F203, F204, F205, F206, F207
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C411, C412, C413, C414, C415
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(P11A)=Sof(F12A)=1-FVAR(1)
 Sof(P11)=Sof(F12)=FVAR(1)
 Fixed Sof: Cl31(0.5) Cl32(0.5) C301(0.5) H30A(0.5) H30B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C402(H40D,H40E), C403(H40F,H40G), C412(H41D,H41E), C413(H41F,
 H41G), C414(H41H,H41I), C415(H41J,H41K)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), 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), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
  C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C73(H73), C74(H74),
 C75(H75), C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92),
  C93(H93), C94(H94), C95(H95), C96(H96), C104(H104), C105(H105), C108(H108),
 C109(H109), C110(H110), C111(H111), C114(H114), C115(H115), C116(H116),
 C117(H117), C120(H120), C123(H123), C124(H124), C125(H125), C126(H126),
 C132(H132), C133(H133), C134(H134), C135(H135), C136(H136), C142(H142),
 C143(H143), C144(H144), C145(H145), C146(H146), C154(H154), C155(H155),
 C158(H158), C159(H159), C160(H160), C161(H161), C164(H164), C165(H165),
 C166(H166), C167(H167), C170(H170), C173(H173), C174(H174), C175(H175),
 C176(H176), C182(H182), C183(H183), C184(H184), C185(H185), C186(H186),
 C192(H192), C193(H193), C194(H194), C195(H195), C196(H196)
6.c Idealised Me refined as rotating group:
 C401(H40A,H40B,H40C), C411(H41A,H41B,H41C), C416(H41L,H41M,H41N)
;
_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 0.58058(2) 0.57639(2) 0.18443(2) 0.02745(5) Uani 1 1 d . . . . .
Au2 Au 0.39756(2) 0.49251(2) 0.26020(2) 0.02909(5) Uani 1 1 d . . . . .
Cu1 Cu 0.59324(4) 0.45485(4) 0.26104(3) 0.02830(14) Uani 1 1 d . . . . .
Cu2 Cu 0.46452(4) 0.50939(4) 0.12833(3) 0.02901(14) Uani 1 1 d . . . . .
P1 P 0.68487(8) 0.56827(7) 0.21703(6) 0.0305(2) Uani 1 1 d . . . . .
P2 P 0.29922(8) 0.48750(8) 0.22716(6) 0.0331(3) Uani 1 1 d . . . . .
P11 P 0.63983(19) 0.37713(18) 0.11454(16) 0.0319(6) Uani 0.844(9) 1 d . . P A 1
P11A P 0.6217(12) 0.3627(8) 0.1306(8) 0.034(3) Uani 0.156(9) 1 d . . P A 2
F11 F 0.6939(2) 0.29390(17) 0.07973(15) 0.0490(8) Uani 1 1 d . . . . .
F12 F 0.7041(3) 0.4089(3) 0.0788(2) 0.0632(15) Uani 0.844(9) 1 d . . P A 1
F12A F 0.5740(15) 0.3144(12) 0.1608(11) 0.053(7) Uani 0.156(9) 1 d . . P A 2
O11 O 0.6337(3) 0.3796(2) 0.18109(19) 0.0513(10) Uani 1 1 d . . . . .
O12 O 0.5701(3) 0.4114(2) 0.09498(19) 0.0473(10) Uani 1 1 d . . . . .
N22 N 0.7103(2) 0.4290(2) 0.25299(19) 0.0303(8) Uani 1 1 d . . . . .
N72 N 0.3980(3) 0.4675(2) 0.0998(2) 0.0325(8) Uani 1 1 d . . . . .
C1 C 0.4850(3) 0.5965(3) 0.1556(2) 0.0292(9) Uani 1 1 d . . . . .
C2 C 0.4221(3) 0.6243(3) 0.1435(2) 0.0295(9) Uani 1 1 d . . . . .
C3 C 0.3465(3) 0.6785(3) 0.1354(2) 0.0311(10) Uani 1 1 d . . . . .
C4 C 0.3268(3) 0.6658(3) 0.0829(2) 0.0343(10) Uani 1 1 d . . . . .
H4 H 0.3612 0.6195 0.0526 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2582(3) 0.7199(3) 0.0754(2) 0.0358(11) Uani 1 1 d . . . . .
H5 H 0.2460 0.7105 0.0394 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2050(3) 0.7889(3) 0.1192(2) 0.0328(10) Uani 1 1 d . . . . .
C7 C 0.1353(3) 0.8493(3) 0.1083(3) 0.0371(11) Uani 1 1 d . . . . .
C8 C 0.1220(4) 0.8428(4) 0.0510(3) 0.0509(15) Uani 1 1 d . . . . .
H8 H 0.1580 0.7978 0.0193 0.061 Uiso 1 1 calc R . . . .
C9 C 0.0576(5) 0.9004(4) 0.0401(4) 0.0620(18) Uani 1 1 d . . . . .
H9 H 0.0492 0.8947 0.0014 0.074 Uiso 1 1 calc R . . . .
C10 C 0.0056(5) 0.9660(4) 0.0853(4) 0.0608(18) Uani 1 1 d . . . . .
H10 H -0.0388 1.0056 0.0779 0.073 Uiso 1 1 calc R . . . .
C11 C 0.0177(4) 0.9745(4) 0.1414(3) 0.0535(15) Uani 1 1 d . . . . .
H11 H -0.0184 1.0204 0.1720 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0824(3) 0.9165(3) 0.1545(3) 0.0390(11) Uani 1 1 d . . . . .
C13 C 0.0954(3) 0.9257(3) 0.2140(3) 0.0373(11) Uani 1 1 d . . . . .
C14 C 0.0416(4) 0.9908(3) 0.2617(3) 0.0468(13) Uani 1 1 d . . . . .
H14 H -0.0047 1.0294 0.2556 0.056 Uiso 1 1 calc R . . . .
C15 C 0.0543(4) 1.0000(3) 0.3172(3) 0.0503(14) Uani 1 1 d . . . . .
H15 H 0.0176 1.0451 0.3487 0.060 Uiso 1 1 calc R . . . .
C16 C 0.1208(4) 0.9432(3) 0.3273(3) 0.0473(14) Uani 1 1 d . . . . .
H16 H 0.1291 0.9488 0.3660 0.057 Uiso 1 1 calc R . . . .
C17 C 0.1748(3) 0.8785(3) 0.2808(3) 0.0405(12) Uani 1 1 d . . . . .
H17 H 0.2202 0.8400 0.2880 0.049 Uiso 1 1 calc R . . . .
C18 C 0.1641(3) 0.8685(3) 0.2234(2) 0.0332(10) Uani 1 1 d . . . . .
C19 C 0.2215(3) 0.8006(3) 0.1743(2) 0.0323(10) Uani 1 1 d . . . . .
C20 C 0.2936(3) 0.7449(3) 0.1804(2) 0.0323(10) Uani 1 1 d . . . . .
H20 H 0.3062 0.7532 0.2164 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7504(3) 0.4733(3) 0.2282(2) 0.0323(10) Uani 1 1 d . . . . .
C23 C 0.7542(3) 0.3624(3) 0.2669(3) 0.0374(11) Uani 1 1 d . . . . .
H23 H 0.7269 0.3303 0.2832 0.045 Uiso 1 1 calc R . . . .
C24 C 0.8371(4) 0.3369(3) 0.2592(3) 0.0470(13) Uani 1 1 d . . . . .
H24 H 0.8649 0.2899 0.2717 0.056 Uiso 1 1 calc R . . . .
C25 C 0.8784(4) 0.3813(3) 0.2328(3) 0.0500(14) Uani 1 1 d . . . . .
H25 H 0.9359 0.3648 0.2257 0.060 Uiso 1 1 calc R . . . .
C26 C 0.8342(4) 0.4506(3) 0.2169(3) 0.0440(12) Uani 1 1 d . . . . .
H26 H 0.8613 0.4821 0.1984 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6455(3) 0.6266(3) 0.2950(2) 0.0320(10) Uani 1 1 d . . . . .
C32 C 0.5626(3) 0.6790(3) 0.3213(3) 0.0365(11) Uani 1 1 d . . . . .
H32 H 0.5276 0.6845 0.2983 0.044 Uiso 1 1 calc R . . . .
C33 C 0.5300(4) 0.7238(3) 0.3814(3) 0.0431(12) Uani 1 1 d . . . . .
H33 H 0.4728 0.7599 0.3994 0.052 Uiso 1 1 calc R . . . .
C34 C 0.5808(4) 0.7158(3) 0.4150(3) 0.0401(12) Uani 1 1 d . . . . .
H34 H 0.5587 0.7469 0.4559 0.048 Uiso 1 1 calc R . . . .
C35 C 0.6632(4) 0.6631(3) 0.3892(3) 0.0423(12) Uani 1 1 d . . . . .
H35 H 0.6977 0.6571 0.4127 0.051 Uiso 1 1 calc R . . . .
C36 C 0.6965(3) 0.6185(3) 0.3293(3) 0.0360(11) Uani 1 1 d . . . . .
H36 H 0.7539 0.5825 0.3115 0.043 Uiso 1 1 calc R . . . .
C41 C 0.7606(3) 0.5958(3) 0.1598(3) 0.0377(11) Uani 1 1 d . . . . .
C42 C 0.8000(4) 0.5571(4) 0.0963(3) 0.0535(15) Uani 1 1 d . . . . .
H42 H 0.7858 0.5189 0.0840 0.064 Uiso 1 1 calc R . . . .
C43 C 0.8597(5) 0.5747(5) 0.0515(4) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.8878 0.5477 0.0084 0.083 Uiso 1 1 calc R . . . .
C44 C 0.8788(5) 0.6312(5) 0.0690(4) 0.071(2) Uani 1 1 d . . . . .
H44 H 0.9201 0.6428 0.0375 0.086 Uiso 1 1 calc R . . . .
C45 C 0.8398(5) 0.6710(5) 0.1306(4) 0.066(2) Uani 1 1 d . . . . .
H45 H 0.8532 0.7103 0.1418 0.079 Uiso 1 1 calc R . . . .
C46 C 0.7798(4) 0.6534(4) 0.1771(3) 0.0471(13) Uani 1 1 d . . . . .
H46 H 0.7522 0.6805 0.2202 0.057 Uiso 1 1 calc R . . . .
C51 C 0.4680(3) 0.5063(3) 0.3041(2) 0.0274(9) Uani 1 1 d . . . . .
C52 C 0.4962(3) 0.5205(3) 0.3423(2) 0.0282(9) Uani 1 1 d . . . . .
C53 C 0.4972(3) 0.5499(2) 0.4008(2) 0.0259(9) Uani 1 1 d . . . . .
C54 C 0.4217(3) 0.6045(3) 0.4473(2) 0.0284(9) Uani 1 1 d . . . . .
H54 H 0.3714 0.6218 0.4399 0.034 Uiso 1 1 calc R . . . .
C55 C 0.4212(3) 0.6326(3) 0.5037(2) 0.0286(9) Uani 1 1 d . . . . .
H55 H 0.3700 0.6702 0.5347 0.034 Uiso 1 1 calc R . . . .
C56 C 0.4939(3) 0.6079(2) 0.5170(2) 0.0262(9) Uani 1 1 d . . . . .
C57 C 0.4925(3) 0.6389(2) 0.5775(2) 0.0262(9) Uani 1 1 d . . . . .
C58 C 0.4168(3) 0.6895(3) 0.6263(2) 0.0340(10) Uani 1 1 d . . . . .
H58 H 0.3656 0.7027 0.6208 0.041 Uiso 1 1 calc R . . . .
C59 C 0.4157(4) 0.7208(3) 0.6824(3) 0.0396(12) Uani 1 1 d . . . . .
H59 H 0.3638 0.7544 0.7155 0.048 Uiso 1 1 calc R . . . .
C60 C 0.4901(4) 0.7029(3) 0.6903(3) 0.0395(12) Uani 1 1 d . . . . .
H60 H 0.4894 0.7260 0.7280 0.047 Uiso 1 1 calc R . . . .
C61 C 0.5651(4) 0.6520(3) 0.6438(2) 0.0358(11) Uani 1 1 d . . . . .
H61 H 0.6158 0.6399 0.6498 0.043 Uiso 1 1 calc R . . . .
C62 C 0.5675(3) 0.6174(2) 0.5869(2) 0.0286(9) Uani 1 1 d . . . . .
C63 C 0.6455(3) 0.5578(3) 0.5405(2) 0.0296(9) Uani 1 1 d . . . . .
C64 C 0.7204(3) 0.5281(3) 0.5521(3) 0.0412(12) Uani 1 1 d . . . . .
H64 H 0.7204 0.5493 0.5903 0.049 Uiso 1 1 calc R . . . .
C65 C 0.7923(4) 0.4702(4) 0.5102(3) 0.0501(14) Uani 1 1 d . . . . .
H65 H 0.8415 0.4512 0.5193 0.060 Uiso 1 1 calc R . . . .
C66 C 0.7932(4) 0.4391(4) 0.4539(3) 0.0504(14) Uani 1 1 d . . . . .
H66 H 0.8436 0.3991 0.4242 0.061 Uiso 1 1 calc R . . . .
C67 C 0.7220(3) 0.4657(3) 0.4411(3) 0.0402(12) Uani 1 1 d . . . . .
H67 H 0.7236 0.4434 0.4026 0.048 Uiso 1 1 calc R . . . .
C68 C 0.6467(3) 0.5250(3) 0.4836(2) 0.0292(9) Uani 1 1 d . . . . .
C69 C 0.5699(3) 0.5528(2) 0.4708(2) 0.0256(9) Uani 1 1 d . . . . .
C70 C 0.5692(3) 0.5250(2) 0.4133(2) 0.0270(9) Uani 1 1 d . . . . .
H70 H 0.6201 0.4878 0.3818 0.032 Uiso 1 1 calc R . . . .
C71 C 0.3298(3) 0.4604(3) 0.1403(2) 0.0355(11) Uani 1 1 d . . . . .
C73 C 0.4235(4) 0.4443(3) 0.0366(2) 0.0389(12) Uani 1 1 d . . . . .
H73 H 0.4724 0.4480 0.0078 0.047 Uiso 1 1 calc R . . . .
C74 C 0.3827(4) 0.4149(4) 0.0106(3) 0.0462(13) Uani 1 1 d . . . . .
H74 H 0.4029 0.3994 -0.0348 0.055 Uiso 1 1 calc R . . . .
C75 C 0.3124(4) 0.4088(4) 0.0522(3) 0.0533(16) Uani 1 1 d . . . . .
H75 H 0.2827 0.3893 0.0360 0.064 Uiso 1 1 calc R . . . .
C76 C 0.2852(4) 0.4315(4) 0.1180(3) 0.0473(14) Uani 1 1 d . . . . .
H76 H 0.2370 0.4274 0.1477 0.057 Uiso 1 1 calc R . . . .
C81 C 0.2101(3) 0.5803(3) 0.2523(3) 0.0398(12) Uani 1 1 d . . . . .
C82 C 0.1782(3) 0.6213(4) 0.2093(3) 0.0470(13) Uani 1 1 d . . . . .
H82 H 0.2012 0.5992 0.1649 0.056 Uiso 1 1 calc R . . . .
C83 C 0.1131(4) 0.6938(4) 0.2314(4) 0.0581(16) Uani 1 1 d . . . . .
H83 H 0.0914 0.7213 0.2020 0.070 Uiso 1 1 calc R . . . .
C84 C 0.0793(4) 0.7266(4) 0.2947(4) 0.0597(17) Uani 1 1 d . . . . .
H84 H 0.0343 0.7766 0.3093 0.072 Uiso 1 1 calc R . . . .
C85 C 0.1111(4) 0.6867(4) 0.3374(4) 0.0648(19) Uani 1 1 d . . . . .
H85 H 0.0876 0.7093 0.3816 0.078 Uiso 1 1 calc R . . . .
C86 C 0.1764(4) 0.6145(4) 0.3163(3) 0.0546(16) Uani 1 1 d . . . . .
H86 H 0.1985 0.5880 0.3459 0.065 Uiso 1 1 calc R . . . .
C91 C 0.2607(4) 0.4184(3) 0.2621(2) 0.0396(12) Uani 1 1 d . . . . .
C92 C 0.1766(4) 0.4335(4) 0.2873(3) 0.0549(15) Uani 1 1 d . . . . .
H92 H 0.1357 0.4825 0.2875 0.066 Uiso 1 1 calc R . . . .
C93 C 0.1518(5) 0.3778(5) 0.3119(4) 0.073(2) Uani 1 1 d . . . . .
H93 H 0.0940 0.3885 0.3295 0.088 Uiso 1 1 calc R . . . .
C94 C 0.2117(6) 0.3062(5) 0.3110(4) 0.074(2) Uani 1 1 d . . . . .
H94 H 0.1944 0.2680 0.3283 0.089 Uiso 1 1 calc R . . . .
C95 C 0.2956(5) 0.2896(4) 0.2855(3) 0.0571(16) Uani 1 1 d . . . . .
H95 H 0.3362 0.2402 0.2847 0.069 Uiso 1 1 calc R . . . .
C96 C 0.3202(4) 0.3461(3) 0.2609(3) 0.0423(12) Uani 1 1 d . . . . .
H96 H 0.3781 0.3352 0.2430 0.051 Uiso 1 1 calc R . . . .
Au3 Au 0.47064(2) 0.90707(2) 0.72576(2) 0.03552(5) Uani 1 1 d . . . . .
Au4 Au 0.63016(2) 1.02386(2) 0.68133(2) 0.04229(6) Uani 1 1 d . . . . .
Cu3 Cu 0.44953(6) 1.04219(5) 0.79799(4) 0.0449(2) Uani 1 1 d . . . . .
Cu4 Cu 0.57219(5) 0.97616(4) 0.59558(4) 0.03607(16) Uani 1 1 d . . . . .
P3 P 0.36109(9) 0.92047(7) 0.81854(6) 0.0369(3) Uani 1 1 d . . . . .
P4 P 0.69974(8) 1.05875(7) 0.59026(6) 0.0330(3) Uani 1 1 d . . . . .
P21 P 0.38872(9) 1.10752(7) 0.68695(6) 0.0372(3) Uani 1 1 d . . . . .
F21 F 0.3249(2) 1.0722(2) 0.70472(18) 0.0543(8) Uani 1 1 d . . . . .
F22 F 0.3329(2) 1.18594(18) 0.67628(16) 0.0493(8) Uani 1 1 d . . . . .
O21 O 0.4054(3) 1.1193(2) 0.74399(19) 0.0533(11) Uani 1 1 d . . . . .
O22 O 0.4562(3) 1.0649(2) 0.62447(19) 0.0469(9) Uani 1 1 d . . . . .
N122 N 0.3334(3) 1.0644(2) 0.8605(2) 0.0415(10) Uani 1 1 d . . . . .
N172 N 0.6177(3) 1.0292(2) 0.5236(2) 0.0341(9) Uani 1 1 d . . . . .
C101 C 0.5660(4) 0.8859(3) 0.6401(3) 0.0415(12) Uani 1 1 d . . . . .
C102 C 0.6283(4) 0.8606(3) 0.5882(3) 0.0387(11) Uani 1 1 d . . . . .
C103 C 0.6978(3) 0.8067(3) 0.5331(3) 0.0366(11) Uani 1 1 d . . . . .
C104 C 0.7216(4) 0.7286(3) 0.5338(3) 0.0420(12) Uani 1 1 d . . . . .
H104 H 0.6970 0.7114 0.5721 0.050 Uiso 1 1 calc R . . . .
C105 C 0.7806(4) 0.6765(3) 0.4792(3) 0.0399(11) Uani 1 1 d . . . . .
H105 H 0.7972 0.6233 0.4807 0.048 Uiso 1 1 calc R . . . .
C106 C 0.8169(3) 0.6995(3) 0.4216(3) 0.0361(11) Uani 1 1 d . . . . .
C107 C 0.8725(3) 0.6451(3) 0.3598(3) 0.0421(12) Uani 1 1 d . . . . .
C108 C 0.8937(4) 0.5659(3) 0.3588(3) 0.0496(14) Uani 1 1 d . . . . .
H108 H 0.8742 0.5476 0.3979 0.059 Uiso 1 1 calc R . . . .
C109 C 0.9424(4) 0.5154(4) 0.3015(4) 0.0587(17) Uani 1 1 d . . . . .
H109 H 0.9565 0.4623 0.3011 0.070 Uiso 1 1 calc R . . . .
C110 C 0.9711(4) 0.5415(4) 0.2444(4) 0.0621(18) Uani 1 1 d . . . . .
H110 H 1.0052 0.5062 0.2050 0.075 Uiso 1 1 calc R . . . .
C111 C 0.9505(4) 0.6179(4) 0.2445(3) 0.0561(16) Uani 1 1 d . . . . .
H111 H 0.9703 0.6351 0.2049 0.067 Uiso 1 1 calc R . . . .
C112 C 0.9003(3) 0.6721(4) 0.3025(3) 0.0444(13) Uani 1 1 d . . . . .
C113 C 0.8818(3) 0.7531(3) 0.3031(3) 0.0426(12) Uani 1 1 d . . . . .
C114 C 0.9107(4) 0.7815(4) 0.2462(3) 0.0561(16) Uani 1 1 d . . . . .
H114 H 0.9381 0.7484 0.2056 0.067 Uiso 1 1 calc R . . . .
C115 C 0.8999(4) 0.8570(4) 0.2480(4) 0.0653(19) Uani 1 1 d . . . . .
H115 H 0.9205 0.8752 0.2091 0.078 Uiso 1 1 calc R . . . .
C116 C 0.8592(4) 0.9054(4) 0.3067(4) 0.0647(19) Uani 1 1 d . . . . .
H116 H 0.8535 0.9566 0.3084 0.078 Uiso 1 1 calc R . . . .
C117 C 0.8268(4) 0.8798(4) 0.3628(3) 0.0535(15) Uani 1 1 d . . . . .
H117 H 0.7978 0.9140 0.4028 0.064 Uiso 1 1 calc R . . . .
C118 C 0.8357(3) 0.8042(3) 0.3619(3) 0.0414(12) Uani 1 1 d . . . . .
C119 C 0.7975(3) 0.7777(3) 0.4211(3) 0.0367(11) Uani 1 1 d . . . . .
C120 C 0.7378(3) 0.8298(3) 0.4782(3) 0.0392(11) Uani 1 1 d . . . . .
H120 H 0.7248 0.8827 0.4789 0.047 Uiso 1 1 calc R . . . .
C121 C 0.2950(4) 1.0184(3) 0.8630(3) 0.0452(13) Uani 1 1 d . . . . .
C123 C 0.2871(5) 1.1340(3) 0.8982(3) 0.0559(17) Uani 1 1 d . . . . .
H123 H 0.3135 1.1670 0.8975 0.067 Uiso 1 1 calc R . . . .
C124 C 0.2040(6) 1.1596(4) 0.9373(4) 0.070(2) Uani 1 1 d . . . . .
H124 H 0.1743 1.2085 0.9642 0.084 Uiso 1 1 calc R . . . .
C125 C 0.1643(6) 1.1139(4) 0.9372(4) 0.083(3) Uani 1 1 d . . . . .
H125 H 0.1060 1.1313 0.9625 0.100 Uiso 1 1 calc R . . . .
C126 C 0.2105(5) 1.0421(4) 0.8998(4) 0.071(2) Uani 1 1 d . . . . .
H126 H 0.1844 1.0091 0.8991 0.086 Uiso 1 1 calc R . . . .
C131 C 0.3903(4) 0.8646(3) 0.8780(3) 0.0388(11) Uani 1 1 d . . . . .
C132 C 0.4704(4) 0.8061(3) 0.8592(3) 0.0433(12) Uani 1 1 d . . . . .
H132 H 0.5101 0.7984 0.8164 0.052 Uiso 1 1 calc R . . . .
C133 C 0.4933(5) 0.7588(4) 0.9015(3) 0.0549(16) Uani 1 1 d . . . . .
H133 H 0.5483 0.7185 0.8877 0.066 Uiso 1 1 calc R . . . .
C134 C 0.4360(5) 0.7702(4) 0.9642(3) 0.0582(18) Uani 1 1 d . . . . .
H134 H 0.4512 0.7372 0.9934 0.070 Uiso 1 1 calc R . . . .
C135 C 0.3567(5) 0.8297(4) 0.9841(3) 0.0552(17) Uani 1 1 d . . . . .
H135 H 0.3179 0.8381 1.0275 0.066 Uiso 1 1 calc R . . . .
C136 C 0.3328(4) 0.8774(4) 0.9417(3) 0.0464(14) Uani 1 1 d . . . . .
H136 H 0.2781 0.9181 0.9557 0.056 Uiso 1 1 calc R . . . .
C141 C 0.2867(4) 0.8925(3) 0.8038(3) 0.0389(11) Uani 1 1 d . . . . .
C142 C 0.2623(4) 0.9188(3) 0.7528(3) 0.0465(13) Uani 1 1 d . . . . .
H142 H 0.2830 0.9514 0.7280 0.056 Uiso 1 1 calc R . . . .
C143 C 0.2078(4) 0.8970(3) 0.7389(4) 0.0530(15) Uani 1 1 d . . . . .
H143 H 0.1915 0.9146 0.7042 0.064 Uiso 1 1 calc R . . . .
C144 C 0.1770(4) 0.8501(3) 0.7748(3) 0.0506(15) Uani 1 1 d . . . . .
H144 H 0.1394 0.8357 0.7649 0.061 Uiso 1 1 calc R . . . .
C145 C 0.2011(4) 0.8239(3) 0.8255(3) 0.0484(14) Uani 1 1 d . . . . .
H145 H 0.1796 0.7919 0.8506 0.058 Uiso 1 1 calc R . . . .
C146 C 0.2567(4) 0.8449(3) 0.8390(3) 0.0422(12) Uani 1 1 d . . . . .
H146 H 0.2741 0.8261 0.8730 0.051 Uiso 1 1 calc R . . . .
C151 C 0.5748(4) 0.9946(4) 0.7658(3) 0.0509(15) Uani 1 1 d . . . . .
C152 C 0.5495(4) 0.9760(4) 0.8185(3) 0.0456(13) Uani 1 1 d . . . . .
C153 C 0.5458(4) 0.9398(3) 0.8756(3) 0.0411(12) Uani 1 1 d . . . . .
C154 C 0.6166(4) 0.8775(4) 0.8754(3) 0.0509(14) Uani 1 1 d . . . . .
H154 H 0.6671 0.8576 0.8377 0.061 Uiso 1 1 calc R . . . .
C155 C 0.6125(4) 0.8447(4) 0.9310(3) 0.0487(14) Uani 1 1 d . . . . .
H155 H 0.6610 0.8025 0.9309 0.058 Uiso 1 1 calc R . . . .
C156 C 0.5385(4) 0.8722(3) 0.9872(3) 0.0424(12) Uani 1 1 d . . . . .
C157 C 0.5344(4) 0.8365(3) 1.0457(3) 0.0464(14) Uani 1 1 d . . . . .
C158 C 0.6066(5) 0.7761(4) 1.0478(3) 0.0588(18) Uani 1 1 d . . . . .
H158 H 0.6581 0.7574 1.0110 0.071 Uiso 1 1 calc R . . . .
C159 C 0.6025(6) 0.7442(4) 1.1038(4) 0.070(2) Uani 1 1 d . . . . .
H159 H 0.6510 0.7032 1.1050 0.084 Uiso 1 1 calc R . . . .
C160 C 0.5289(8) 0.7714(4) 1.1570(4) 0.084(3) Uani 1 1 d . . . . .
H160 H 0.5268 0.7495 1.1952 0.101 Uiso 1 1 calc R . . . .
C161 C 0.4575(6) 0.8302(4) 1.1559(3) 0.071(2) Uani 1 1 d . . . . .
H161 H 0.4069 0.8480 1.1935 0.085 Uiso 1 1 calc R . . . .
C162 C 0.4581(5) 0.8645(3) 1.1004(3) 0.0528(17) Uani 1 1 d . . . . .
C163 C 0.3832(5) 0.9275(4) 1.0996(3) 0.0511(15) Uani 1 1 d . . . . .
C164 C 0.3052(6) 0.9544(5) 1.1521(3) 0.069(2) Uani 1 1 d . . . . .
H164 H 0.3011 0.9307 1.1896 0.083 Uiso 1 1 calc R . . . .
C165 C 0.2352(6) 1.0135(6) 1.1511(4) 0.079(2) Uani 1 1 d . . . . .
H165 H 0.1833 1.0304 1.1873 0.095 Uiso 1 1 calc R . . . .
C166 C 0.2403(5) 1.0487(5) 1.0968(4) 0.069(2) Uani 1 1 d . . . . .
H166 H 0.1921 1.0904 1.0960 0.083 Uiso 1 1 calc R . . . .
C167 C 0.3148(4) 1.0233(4) 1.0446(3) 0.0544(15) Uani 1 1 d . . . . .
H167 H 0.3170 1.0478 1.0076 0.065 Uiso 1 1 calc R . . . .
C168 C 0.3878(4) 0.9627(3) 1.0433(3) 0.0446(13) Uani 1 1 d . . . . .
C169 C 0.4672(4) 0.9343(3) 0.9870(3) 0.0395(12) Uani 1 1 d . . . . .
C170 C 0.4733(4) 0.9674(3) 0.9304(3) 0.0403(12) Uani 1 1 d . . . . .
H170 H 0.4256 1.0103 0.9302 0.048 Uiso 1 1 calc R . . . .
C171 C 0.6539(3) 1.0757(3) 0.5288(2) 0.0307(10) Uani 1 1 d . . . . .
C173 C 0.5911(4) 1.0331(3) 0.4752(3) 0.0405(12) Uani 1 1 d . . . . .
H173 H 0.5671 0.9997 0.4705 0.049 Uiso 1 1 calc R . . . .
C174 C 0.5971(4) 1.0834(4) 0.4319(3) 0.0461(13) Uani 1 1 d . . . . .
H174 H 0.5776 1.0846 0.3981 0.055 Uiso 1 1 calc R . . . .
C175 C 0.6318(4) 1.1317(3) 0.4387(3) 0.0454(13) Uani 1 1 d . . . . .
H175 H 0.6360 1.1675 0.4101 0.054 Uiso 1 1 calc R . . . .
C176 C 0.6606(4) 1.1277(3) 0.4878(3) 0.0380(11) Uani 1 1 d . . . . .
H176 H 0.6849 1.1606 0.4931 0.046 Uiso 1 1 calc R . . . .
C181 C 0.8059(3) 0.9876(3) 0.5464(3) 0.0390(11) Uani 1 1 d . . . . .
C182 C 0.8522(4) 0.9860(3) 0.4822(3) 0.0488(14) Uani 1 1 d . . . . .
H182 H 0.8271 1.0218 0.4585 0.059 Uiso 1 1 calc R . . . .
C183 C 0.9354(4) 0.9323(4) 0.4523(4) 0.068(2) Uani 1 1 d . . . . .
H183 H 0.9671 0.9315 0.4083 0.082 Uiso 1 1 calc R . . . .
C184 C 0.9713(5) 0.8810(4) 0.4863(5) 0.079(3) Uani 1 1 d . . . . .
H184 H 1.0281 0.8445 0.4656 0.095 Uiso 1 1 calc R . . . .
C185 C 0.9276(5) 0.8810(4) 0.5492(5) 0.073(2) Uani 1 1 d . . . . .
H185 H 0.9542 0.8451 0.5721 0.088 Uiso 1 1 calc R . . . .
C186 C 0.8431(4) 0.9337(3) 0.5805(4) 0.0544(16) Uani 1 1 d . . . . .
H186 H 0.8118 0.9329 0.6242 0.065 Uiso 1 1 calc R . . . .
C191 C 0.7061(3) 1.1469(3) 0.6086(2) 0.0349(11) Uani 1 1 d . . . . .
C192 C 0.7704(3) 1.1657(3) 0.5707(3) 0.0422(12) Uani 1 1 d . . . . .
H192 H 0.8146 1.1310 0.5332 0.051 Uiso 1 1 calc R . . . .
C193 C 0.7699(4) 1.2355(3) 0.5878(3) 0.0507(15) Uani 1 1 d . . . . .
H193 H 0.8137 1.2484 0.5619 0.061 Uiso 1 1 calc R . . . .
C194 C 0.7055(4) 1.2861(3) 0.6426(3) 0.0528(16) Uani 1 1 d . . . . .
H194 H 0.7051 1.3336 0.6540 0.063 Uiso 1 1 calc R . . . .
C195 C 0.6432(4) 1.2680(3) 0.6798(3) 0.0452(14) Uani 1 1 d . . . . .
H195 H 0.5994 1.3031 0.7172 0.054 Uiso 1 1 calc R . . . .
C196 C 0.6420(3) 1.1991(3) 0.6643(3) 0.0400(12) Uani 1 1 d . . . . .
H196 H 0.5981 1.1871 0.6912 0.048 Uiso 1 1 calc R . . . .
Cl31 Cl 0.9803(3) 0.7198(3) 0.6691(2) 0.0843(12) Uani 0.5 1 d D . P . .
Cl32 Cl 0.8187(3) 0.8532(2) 0.7239(2) 0.0878(13) Uani 0.5 1 d D . P . .
C301 C 0.9134(8) 0.7963(7) 0.7284(7) 0.099(7) Uani 0.5 1 d D . P . .
H30A H 0.9424 0.8290 0.7291 0.118 Uiso 0.5 1 calc R . P . .
H30B H 0.9016 0.7774 0.7703 0.118 Uiso 0.5 1 calc R . P . .
P201 P 0.15549(14) 0.79811(13) 0.60992(12) 0.0767(5) Uani 1 1 d . U . . .
F202 F 0.0862(2) 0.8288(2) 0.67872(18) 0.0543(8) Uani 1 1 d . U . . .
F203 F 0.1003(4) 0.8231(4) 0.5746(2) 0.0987(15) Uani 1 1 d . U . . .
F204 F 0.2313(4) 0.7634(4) 0.5410(3) 0.135(2) Uani 1 1 d . U . . .
F205 F 0.2227(3) 0.7603(3) 0.6340(3) 0.1152(17) Uani 1 1 d . U . . .
F206 F 0.1461(6) 0.7206(4) 0.6123(4) 0.142(2) Uani 1 1 d . U . . .
F207 F 0.1641(3) 0.8775(3) 0.6094(2) 0.0786(11) Uani 1 1 d . U . . .
P211 P 0.12980(13) 0.33118(13) 0.11432(10) 0.0672(5) Uani 1 1 d . . . . .
F212 F 0.1299(3) 0.4134(3) 0.1092(2) 0.0812(13) Uani 1 1 d . . . . .
F213 F 0.0687(3) 0.3588(3) 0.1877(2) 0.0900(15) Uani 1 1 d . . . . .
F214 F 0.1307(6) 0.2500(4) 0.1185(4) 0.134(3) Uani 1 1 d . . . . .
F215 F 0.1930(4) 0.3033(3) 0.0406(2) 0.1030(17) Uani 1 1 d . . . . .
F216 F 0.2079(3) 0.3055(3) 0.1351(3) 0.0890(14) Uani 1 1 d . . . . .
F217 F 0.0516(4) 0.3614(4) 0.0939(3) 0.1082(19) Uani 1 1 d . . . . .
C401 C 0.9592(7) 0.6779(6) 0.5082(6) 0.103(3) Uani 1 1 d . . . . .
H40A H 0.9645 0.7135 0.4774 0.154 Uiso 1 1 calc GR . . . .
H40B H 0.9912 0.6770 0.5345 0.154 Uiso 1 1 calc GR . . . .
H40C H 0.9000 0.6949 0.5364 0.154 Uiso 1 1 calc GR . . . .
C402 C 0.9940(6) 0.5963(6) 0.4705(5) 0.092(3) Uani 1 1 d . . . . .
H40D H 0.9640 0.5980 0.4418 0.110 Uiso 1 1 calc R . . . .
H40E H 1.0542 0.5788 0.4429 0.110 Uiso 1 1 calc R . . . .
C403 C 0.9838(5) 0.5403(5) 0.5153(4) 0.080(2) Uani 1 1 d . . . . .
H40F H 1.0125 0.5407 0.5446 0.096 Uiso 1 1 calc R . . . .
H40G H 0.9233 0.5588 0.5426 0.096 Uiso 1 1 calc R . . . .
C411 C 0.9985(10) 0.1911(9) 0.1017(8) 0.161(4) Uani 1 1 d . U . . .
H41A H 0.9898 0.1497 0.0849 0.241 Uiso 1 1 calc GR . . . .
H41B H 0.9836 0.1933 0.1485 0.241 Uiso 1 1 calc GR . . . .
H41C H 1.0576 0.1814 0.0803 0.241 Uiso 1 1 calc GR . . . .
C412 C 0.9455(8) 0.2643(8) 0.0890(5) 0.119(3) Uani 1 1 d D U . . .
H41D H 0.8859 0.2749 0.1127 0.143 Uiso 1 1 calc R . . . .
H41E H 0.9548 0.3058 0.1061 0.143 Uiso 1 1 calc R . . . .
C413 C 0.9615(5) 0.2661(4) 0.0206(4) 0.087(2) Uani 1 1 d D U . . .
H41F H 0.9494 0.2264 0.0040 0.104 Uiso 1 1 calc R . . . .
H41G H 1.0217 0.2530 -0.0035 0.104 Uiso 1 1 calc R . . . .
C414 C 0.9114(6) 0.3405(6) 0.0074(6) 0.124(3) Uani 1 1 d D U . . .
H41H H 0.8510 0.3549 0.0323 0.149 Uiso 1 1 calc R . . . .
H41I H 0.9251 0.3803 0.0219 0.149 Uiso 1 1 calc R . . . .
C415 C 0.9277(8) 0.3378(8) -0.0611(7) 0.143(4) Uani 1 1 d D U . . .
H41J H 0.9117 0.3002 -0.0761 0.172 Uiso 1 1 calc R . . . .
H41K H 0.9880 0.3231 -0.0869 0.172 Uiso 1 1 calc R . . . .
C416 C 0.8728(10) 0.4205(8) -0.0678(7) 0.161(4) Uani 1 1 d D . . . .
H41L H 0.8716 0.4203 -0.1112 0.241 Uiso 1 1 calc GR . . . .
H41M H 0.8967 0.4551 -0.0613 0.241 Uiso 1 1 calc GR . . . .
H41N H 0.8155 0.4381 -0.0352 0.241 Uiso 1 1 calc GR . . . .


_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 Cu1 2.8889(7) . ?
Au1 P1 2.2846(11) . ?
Au1 C1 2.024(4) . ?
Au2 Cu2 2.8465(7) . ?
Au2 P2 2.2661(11) . ?
Au2 C51 2.008(4) . ?
Cu1 O11 2.011(4) . ?
Cu1 N22 2.000(4) . ?
Cu1 C51 2.000(5) . ?
Cu1 C52 2.009(5) . ?
Cu2 O12 2.006(4) . ?
Cu2 N72 2.008(4) . ?
Cu2 C1 2.012(4) . ?
Cu2 C2 2.015(5) . ?
P1 C21 1.832(5) . ?
P1 C31 1.811(5) . ?
P1 C41 1.809(5) . ?
P2 C71 1.833(5) . ?
P2 C81 1.807(6) . ?
P2 C91 1.815(6) . ?
P11 F11 1.533(4) . ?
P11 F12 1.548(6) . ?
P11 O11 1.454(5) . ?
P11 O12 1.441(5) . ?
P11A F11 1.536(15) . ?
P11A F12A 1.54(3) . ?
P11A O11 1.298(17) . ?
P11A O12 1.513(17) . ?
N22 C21 1.352(6) . ?
N22 C23 1.330(6) . ?
N72 C71 1.345(7) . ?
N72 C73 1.333(6) . ?
C1 C2 1.221(7) . ?
C2 C3 1.467(6) . ?
C3 C4 1.404(6) . ?
C3 C20 1.384(7) . ?
C4 C5 1.367(7) . ?
C5 C6 1.405(7) . ?
C6 C7 1.467(7) . ?
C6 C19 1.416(7) . ?
C7 C8 1.407(7) . ?
C7 C12 1.406(8) . ?
C8 C9 1.380(8) . ?
C9 C10 1.375(10) . ?
C10 C11 1.376(9) . ?
C11 C12 1.411(7) . ?
C12 C13 1.464(7) . ?
C13 C14 1.399(8) . ?
C13 C18 1.412(7) . ?
C14 C15 1.373(8) . ?
C15 C16 1.388(8) . ?
C16 C17 1.380(7) . ?
C17 C18 1.397(7) . ?
C18 C19 1.454(7) . ?
C19 C20 1.409(7) . ?
C21 C26 1.386(7) . ?
C23 C24 1.382(8) . ?
C24 C25 1.378(9) . ?
C25 C26 1.389(8) . ?
C31 C32 1.374(7) . ?
C31 C36 1.398(7) . ?
C32 C33 1.387(7) . ?
C33 C34 1.382(8) . ?
C34 C35 1.371(8) . ?
C35 C36 1.379(8) . ?
C41 C42 1.393(8) . ?
C41 C46 1.393(8) . ?
C42 C43 1.374(10) . ?
C43 C44 1.376(11) . ?
C44 C45 1.365(11) . ?
C45 C46 1.396(9) . ?
C51 C52 1.238(6) . ?
C52 C53 1.441(6) . ?
C53 C54 1.402(6) . ?
C53 C70 1.379(6) . ?
C54 C55 1.371(6) . ?
C55 C56 1.401(6) . ?
C56 C57 1.472(6) . ?
C56 C69 1.407(6) . ?
C57 C58 1.399(7) . ?
C57 C62 1.402(6) . ?
C58 C59 1.385(7) . ?
C59 C60 1.383(8) . ?
C60 C61 1.375(8) . ?
C61 C62 1.419(6) . ?
C62 C63 1.457(7) . ?
C63 C64 1.418(7) . ?
C63 C68 1.413(6) . ?
C64 C65 1.359(8) . ?
C65 C66 1.389(8) . ?
C66 C67 1.371(7) . ?
C67 C68 1.403(7) . ?
C68 C69 1.464(6) . ?
C69 C70 1.404(6) . ?
C71 C76 1.395(7) . ?
C73 C74 1.389(7) . ?
C74 C75 1.374(8) . ?
C75 C76 1.383(8) . ?
C81 C82 1.397(8) . ?
C81 C86 1.382(8) . ?
C82 C83 1.379(9) . ?
C83 C84 1.360(10) . ?
C84 C85 1.382(11) . ?
C85 C86 1.375(9) . ?
C91 C92 1.384(8) . ?
C91 C96 1.389(8) . ?
C92 C93 1.377(10) . ?
C93 C94 1.385(12) . ?
C94 C95 1.373(11) . ?
C95 C96 1.391(9) . ?
Au3 Cu3 2.8808(8) . ?
Au3 P3 2.2738(14) . ?
Au3 C101 2.009(6) . ?
Au4 Cu4 2.8389(7) . ?
Au4 P4 2.2667(13) . ?
Au4 C151 2.014(6) . ?
Cu3 O21 2.025(4) . ?
Cu3 N122 2.001(5) . ?
Cu3 C151 2.000(7) . ?
Cu3 C152 2.023(6) . ?
Cu4 O22 2.032(4) . ?
Cu4 N172 2.026(4) . ?
Cu4 C101 2.030(6) . ?
Cu4 C102 2.026(5) . ?
P3 C121 1.829(6) . ?
P3 C131 1.814(6) . ?
P3 C141 1.822(6) . ?
P4 C171 1.838(5) . ?
P4 C181 1.804(6) . ?
P4 C191 1.811(5) . ?
P21 F21 1.546(4) . ?
P21 F22 1.536(3) . ?
P21 O21 1.461(4) . ?
P21 O22 1.466(4) . ?
N122 C121 1.346(7) . ?
N122 C123 1.347(8) . ?
N172 C171 1.355(6) . ?
N172 C173 1.338(6) . ?
C101 C102 1.240(8) . ?
C102 C103 1.442(8) . ?
C103 C104 1.390(7) . ?
C103 C120 1.375(8) . ?
C104 C105 1.371(8) . ?
C105 C106 1.395(8) . ?
C106 C107 1.485(8) . ?
C106 C119 1.403(7) . ?
C107 C108 1.414(8) . ?
C107 C112 1.390(8) . ?
C108 C109 1.373(9) . ?
C109 C110 1.380(11) . ?
C110 C111 1.367(10) . ?
C111 C112 1.418(9) . ?
C112 C113 1.458(8) . ?
C113 C114 1.403(9) . ?
C113 C118 1.400(8) . ?
C114 C115 1.386(10) . ?
C115 C116 1.379(11) . ?
C116 C117 1.375(9) . ?
C117 C118 1.399(8) . ?
C118 C119 1.468(8) . ?
C119 C120 1.409(8) . ?
C121 C126 1.382(10) . ?
C123 C124 1.368(11) . ?
C124 C125 1.370(11) . ?
C125 C126 1.377(9) . ?
C131 C132 1.384(8) . ?
C131 C136 1.398(8) . ?
C132 C133 1.376(8) . ?
C133 C134 1.385(10) . ?
C134 C135 1.380(11) . ?
C135 C136 1.389(9) . ?
C141 C142 1.401(8) . ?
C141 C146 1.372(8) . ?
C142 C143 1.381(8) . ?
C143 C144 1.375(9) . ?
C144 C145 1.392(9) . ?
C145 C146 1.389(8) . ?
C151 C152 1.219(8) . ?
C152 C153 1.450(7) . ?
C153 C154 1.393(9) . ?
C153 C170 1.372(8) . ?
C154 C155 1.387(9) . ?
C155 C156 1.404(9) . ?
C156 C157 1.471(7) . ?
C156 C169 1.401(8) . ?
C157 C158 1.411(10) . ?
C157 C162 1.410(10) . ?
C158 C159 1.387(9) . ?
C159 C160 1.365(13) . ?
C160 C161 1.379(13) . ?
C161 C162 1.408(8) . ?
C162 C163 1.455(10) . ?
C163 C164 1.405(11) . ?
C163 C168 1.424(8) . ?
C164 C165 1.364(13) . ?
C165 C166 1.385(12) . ?
C166 C167 1.363(10) . ?
C167 C168 1.395(9) . ?
C168 C169 1.460(9) . ?
C169 C170 1.408(7) . ?
C171 C176 1.373(7) . ?
C173 C174 1.381(8) . ?
C174 C175 1.374(8) . ?
C175 C176 1.379(7) . ?
C181 C182 1.384(9) . ?
C181 C186 1.400(8) . ?
C182 C183 1.391(9) . ?
C183 C184 1.359(12) . ?
C184 C185 1.356(13) . ?
C185 C186 1.404(11) . ?
C191 C192 1.394(8) . ?
C191 C196 1.409(7) . ?
C192 C193 1.398(8) . ?
C193 C194 1.387(9) . ?
C194 C195 1.354(10) . ?
C195 C196 1.384(8) . ?
Cl31 C301 1.690(9) . ?
Cl32 C301 1.722(9) . ?
P201 F202 1.543(4) . ?
P201 F203 1.461(6) . ?
P201 F204 1.593(7) . ?
P201 F205 1.476(6) . ?
P201 F206 1.574(8) . ?
P201 F207 1.604(5) . ?
P211 F212 1.592(5) . ?
P211 F213 1.573(5) . ?
P211 F214 1.563(6) . ?
P211 F215 1.587(5) . ?
P211 F216 1.593(5) . ?
P211 F217 1.590(6) . ?
C401 C402 1.550(14) . ?
C402 C403 1.497(13) . ?
C403 C403 1.487(18) 2_766 ?
C411 C412 1.466(19) . ?
C412 C413 1.457(9) . ?
C413 C414 1.467(8) . ?
C414 C415 1.451(13) . ?
C415 C416 1.559(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cu1 76.91(3) . . ?
C1 Au1 Cu1 108.72(13) . . ?
C1 Au1 P1 173.43(13) . . ?
P2 Au2 Cu2 79.77(4) . . ?
C51 Au2 Cu2 108.32(13) . . ?
C51 Au2 P2 170.08(13) . . ?
O11 Cu1 Au1 89.73(12) . . ?
N22 Cu1 Au1 95.97(12) . . ?
N22 Cu1 O11 92.42(17) . . ?
N22 Cu1 C52 119.29(17) . . ?
C51 Cu1 Au1 87.20(13) . . ?
C51 Cu1 O11 112.23(18) . . ?
C51 Cu1 N22 155.19(17) . . ?
C51 Cu1 C52 35.98(18) . . ?
C52 Cu1 Au1 95.86(13) . . ?
C52 Cu1 O11 146.83(19) . . ?
O12 Cu2 Au2 99.86(13) . . ?
O12 Cu2 N72 94.38(16) . . ?
O12 Cu2 C1 111.62(18) . . ?
O12 Cu2 C2 142.60(19) . . ?
N72 Cu2 Au2 95.09(12) . . ?
N72 Cu2 C1 152.27(18) . . ?
N72 Cu2 C2 116.99(18) . . ?
C1 Cu2 Au2 89.93(14) . . ?
C1 Cu2 C2 35.29(19) . . ?
C2 Cu2 Au2 97.20(14) . . ?
C21 P1 Au1 116.67(15) . . ?
C31 P1 Au1 112.87(16) . . ?
C31 P1 C21 102.9(2) . . ?
C41 P1 Au1 112.75(17) . . ?
C41 P1 C21 103.1(2) . . ?
C41 P1 C31 107.5(2) . . ?
C71 P2 Au2 117.70(17) . . ?
C81 P2 Au2 109.03(16) . . ?
C81 P2 C71 106.8(2) . . ?
C81 P2 C91 107.1(3) . . ?
C91 P2 Au2 112.81(17) . . ?
C91 P2 C71 102.8(2) . . ?
F11 P11 F12 96.9(3) . . ?
O11 P11 F11 108.1(3) . . ?
O11 P11 F12 106.3(3) . . ?
O12 P11 F11 109.5(3) . . ?
O12 P11 F12 107.1(3) . . ?
O12 P11 O11 125.2(3) . . ?
F11 P11A F12A 92.3(12) . . ?
O11 P11A F11 116.8(12) . . ?
O11 P11A F12A 97.3(14) . . ?
O11 P11A O12 132.1(11) . . ?
O12 P11A F11 105.6(10) . . ?
O12 P11A F12A 102.2(15) . . ?
P11 O11 Cu1 140.9(3) . . ?
P11A O11 Cu1 147.5(7) . . ?
P11 O12 Cu2 133.2(2) . . ?
P11A O12 Cu2 129.8(6) . . ?
C21 N22 Cu1 122.8(3) . . ?
C23 N22 Cu1 119.4(3) . . ?
C23 N22 C21 117.5(4) . . ?
C71 N72 Cu2 124.3(3) . . ?
C73 N72 Cu2 118.1(3) . . ?
C73 N72 C71 117.6(4) . . ?
Cu2 C1 Au1 120.8(2) . . ?
C2 C1 Au1 166.5(4) . . ?
C2 C1 Cu2 72.5(3) . . ?
C1 C2 Cu2 72.2(3) . . ?
C1 C2 C3 163.3(5) . . ?
C3 C2 Cu2 124.5(3) . . ?
C4 C3 C2 122.2(4) . . ?
C20 C3 C2 118.9(4) . . ?
C20 C3 C4 118.9(4) . . ?
C5 C4 C3 120.1(5) . . ?
C4 C5 C6 122.1(4) . . ?
C5 C6 C7 121.8(4) . . ?
C5 C6 C19 118.4(4) . . ?
C19 C6 C7 119.8(4) . . ?
C8 C7 C6 121.3(5) . . ?
C12 C7 C6 119.7(4) . . ?
C12 C7 C8 119.0(5) . . ?
C9 C8 C7 121.3(6) . . ?
C10 C9 C8 119.8(6) . . ?
C9 C10 C11 120.4(6) . . ?
C10 C11 C12 121.4(6) . . ?
C7 C12 C11 118.2(5) . . ?
C7 C12 C13 120.4(4) . . ?
C11 C12 C13 121.4(5) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 C18 119.0(5) . . ?
C18 C13 C12 119.7(5) . . ?
C15 C14 C13 121.5(5) . . ?
C14 C15 C16 119.7(5) . . ?
C17 C16 C15 119.9(5) . . ?
C16 C17 C18 121.4(5) . . ?
C13 C18 C19 120.1(4) . . ?
C17 C18 C13 118.5(5) . . ?
C17 C18 C19 121.3(4) . . ?
C6 C19 C18 120.0(4) . . ?
C20 C19 C6 118.5(4) . . ?
C20 C19 C18 121.5(4) . . ?
C3 C20 C19 121.9(4) . . ?
N22 C21 P1 115.8(3) . . ?
N22 C21 C26 122.0(5) . . ?
C26 C21 P1 122.0(4) . . ?
N22 C23 C24 124.0(5) . . ?
C25 C24 C23 118.6(5) . . ?
C24 C25 C26 118.4(5) . . ?
C21 C26 C25 119.5(5) . . ?
C32 C31 P1 118.7(4) . . ?
C32 C31 C36 119.6(5) . . ?
C36 C31 P1 121.7(4) . . ?
C31 C32 C33 120.2(5) . . ?
C34 C33 C32 120.0(5) . . ?
C35 C34 C33 119.9(5) . . ?
C34 C35 C36 120.6(5) . . ?
C35 C36 C31 119.6(5) . . ?
C42 C41 P1 117.3(4) . . ?
C42 C41 C46 120.1(5) . . ?
C46 C41 P1 122.6(5) . . ?
C43 C42 C41 119.3(6) . . ?
C42 C43 C44 120.3(7) . . ?
C45 C44 C43 121.4(7) . . ?
C44 C45 C46 119.3(6) . . ?
C41 C46 C45 119.6(6) . . ?
Cu1 C51 Au2 120.3(2) . . ?
C52 C51 Au2 166.9(4) . . ?
C52 C51 Cu1 72.4(3) . . ?
C51 C52 Cu1 71.6(3) . . ?
C51 C52 C53 159.3(5) . . ?
C53 C52 Cu1 129.0(3) . . ?
C54 C53 C52 118.5(4) . . ?
C70 C53 C52 122.4(4) . . ?
C70 C53 C54 119.1(4) . . ?
C55 C54 C53 119.4(4) . . ?
C54 C55 C56 122.2(4) . . ?
C55 C56 C57 121.6(4) . . ?
C55 C56 C69 119.0(4) . . ?
C69 C56 C57 119.5(4) . . ?
C58 C57 C56 120.7(4) . . ?
C58 C57 C62 119.3(4) . . ?
C62 C57 C56 119.9(4) . . ?
C59 C58 C57 120.8(5) . . ?
C60 C59 C58 119.9(5) . . ?
C61 C60 C59 120.4(4) . . ?
C60 C61 C62 120.6(5) . . ?
C57 C62 C61 118.7(4) . . ?
C57 C62 C63 120.3(4) . . ?
C61 C62 C63 120.9(4) . . ?
C64 C63 C62 121.9(4) . . ?
C68 C63 C62 119.9(4) . . ?
C68 C63 C64 118.1(5) . . ?
C65 C64 C63 122.0(5) . . ?
C64 C65 C66 119.5(5) . . ?
C67 C66 C65 120.4(5) . . ?
C66 C67 C68 121.5(5) . . ?
C63 C68 C69 119.7(4) . . ?
C67 C68 C63 118.5(4) . . ?
C67 C68 C69 121.8(4) . . ?
C56 C69 C68 120.3(4) . . ?
C70 C69 C56 118.0(4) . . ?
C70 C69 C68 121.7(4) . . ?
C53 C70 C69 122.4(4) . . ?
N72 C71 P2 117.0(3) . . ?
N72 C71 C76 122.2(5) . . ?
C76 C71 P2 120.8(4) . . ?
N72 C73 C74 123.7(5) . . ?
C75 C74 C73 118.2(5) . . ?
C74 C75 C76 119.2(5) . . ?
C75 C76 C71 119.0(5) . . ?
C82 C81 P2 123.0(4) . . ?
C86 C81 P2 118.0(4) . . ?
C86 C81 C82 118.8(6) . . ?
C83 C82 C81 119.7(6) . . ?
C84 C83 C82 121.2(6) . . ?
C83 C84 C85 119.4(6) . . ?
C86 C85 C84 120.5(7) . . ?
C85 C86 C81 120.5(6) . . ?
C92 C91 P2 123.4(5) . . ?
C92 C91 C96 119.5(6) . . ?
C96 C91 P2 117.1(4) . . ?
C93 C92 C91 120.3(7) . . ?
C92 C93 C94 119.6(7) . . ?
C95 C94 C93 121.1(7) . . ?
C94 C95 C96 119.1(7) . . ?
C91 C96 C95 120.4(6) . . ?
P3 Au3 Cu3 79.67(4) . . ?
C101 Au3 Cu3 106.39(15) . . ?
C101 Au3 P3 173.92(15) . . ?
P4 Au4 Cu4 81.23(3) . . ?
C151 Au4 Cu4 103.85(16) . . ?
C151 Au4 P4 174.83(16) . . ?
O21 Cu3 Au3 98.24(11) . . ?
N122 Cu3 Au3 94.33(12) . . ?
N122 Cu3 O21 92.1(2) . . ?
N122 Cu3 C152 119.8(2) . . ?
C151 Cu3 Au3 85.88(17) . . ?
C151 Cu3 O21 112.6(2) . . ?
C151 Cu3 N122 155.1(2) . . ?
C151 Cu3 C152 35.3(2) . . ?
C152 Cu3 Au3 88.68(16) . . ?
C152 Cu3 O21 146.9(2) . . ?
O22 Cu4 Au4 98.79(12) . . ?
N172 Cu4 Au4 94.89(11) . . ?
N172 Cu4 O22 90.35(17) . . ?
N172 Cu4 C101 156.3(2) . . ?
C101 Cu4 Au4 93.13(15) . . ?
C101 Cu4 O22 110.4(2) . . ?
C102 Cu4 Au4 101.42(15) . . ?
C102 Cu4 O22 140.7(2) . . ?
C102 Cu4 N172 120.7(2) . . ?
C102 Cu4 C101 35.6(2) . . ?
C121 P3 Au3 115.47(19) . . ?
C131 P3 Au3 114.8(2) . . ?
C131 P3 C121 104.5(3) . . ?
C131 P3 C141 105.5(2) . . ?
C141 P3 Au3 112.45(18) . . ?
C141 P3 C121 102.9(3) . . ?
C171 P4 Au4 115.85(16) . . ?
C181 P4 Au4 113.24(19) . . ?
C181 P4 C171 103.4(2) . . ?
C181 P4 C191 106.9(2) . . ?
C191 P4 Au4 111.38(18) . . ?
C191 P4 C171 105.3(2) . . ?
F22 P21 F21 98.4(2) . . ?
O21 P21 F21 108.8(2) . . ?
O21 P21 F22 108.3(2) . . ?
O21 P21 O22 122.2(3) . . ?
O22 P21 F21 107.9(2) . . ?
O22 P21 F22 108.5(2) . . ?
P21 O21 Cu3 129.3(2) . . ?
P21 O22 Cu4 135.4(2) . . ?
C121 N122 Cu3 124.9(4) . . ?
C121 N122 C123 117.2(6) . . ?
C123 N122 Cu3 117.6(4) . . ?
C171 N172 Cu4 124.3(3) . . ?
C173 N172 Cu4 115.5(3) . . ?
C173 N172 C171 118.0(4) . . ?
Au3 C101 Cu4 118.2(3) . . ?
C102 C101 Au3 169.7(5) . . ?
C102 C101 Cu4 72.0(4) . . ?
C101 C102 Cu4 72.4(4) . . ?
C101 C102 C103 159.7(6) . . ?
C103 C102 Cu4 127.0(4) . . ?
C104 C103 C102 119.0(5) . . ?
C120 C103 C102 122.2(5) . . ?
C120 C103 C104 118.7(5) . . ?
C105 C104 C103 120.1(5) . . ?
C104 C105 C106 121.8(5) . . ?
C105 C106 C107 122.7(5) . . ?
C105 C106 C119 119.0(5) . . ?
C119 C106 C107 118.3(5) . . ?
C108 C107 C106 119.7(5) . . ?
C112 C107 C106 120.3(5) . . ?
C112 C107 C108 119.9(5) . . ?
C109 C108 C107 120.2(6) . . ?
C108 C109 C110 120.4(7) . . ?
C111 C110 C109 120.1(6) . . ?
C110 C111 C112 121.5(7) . . ?
C107 C112 C111 117.9(6) . . ?
C107 C112 C113 120.6(5) . . ?
C111 C112 C113 121.4(6) . . ?
C114 C113 C112 121.7(6) . . ?
C118 C113 C112 119.7(5) . . ?
C118 C113 C114 118.6(6) . . ?
C115 C114 C113 121.2(7) . . ?
C116 C115 C114 119.5(6) . . ?
C117 C116 C115 120.2(7) . . ?
C116 C117 C118 121.2(7) . . ?
C113 C118 C119 119.5(5) . . ?
C117 C118 C113 119.1(5) . . ?
C117 C118 C119 121.4(5) . . ?
C106 C119 C118 120.8(5) . . ?
C106 C119 C120 117.8(5) . . ?
C120 C119 C118 121.3(5) . . ?
C103 C120 C119 122.4(5) . . ?
N122 C121 P3 116.7(5) . . ?
N122 C121 C126 122.1(5) . . ?
C126 C121 P3 121.1(4) . . ?
N122 C123 C124 123.4(6) . . ?
C123 C124 C125 119.1(6) . . ?
C124 C125 C126 118.6(8) . . ?
C125 C126 C121 119.5(6) . . ?
C132 C131 P3 119.1(4) . . ?
C132 C131 C136 119.3(5) . . ?
C136 C131 P3 121.5(5) . . ?
C133 C132 C131 121.1(6) . . ?
C132 C133 C134 119.8(7) . . ?
C135 C134 C133 119.7(6) . . ?
C134 C135 C136 120.9(6) . . ?
C135 C136 C131 119.2(6) . . ?
C142 C141 P3 117.9(4) . . ?
C146 C141 P3 122.5(4) . . ?
C146 C141 C142 119.6(5) . . ?
C143 C142 C141 119.6(6) . . ?
C144 C143 C142 120.7(6) . . ?
C143 C144 C145 119.8(6) . . ?
C146 C145 C144 119.6(6) . . ?
C141 C146 C145 120.7(6) . . ?
Cu3 C151 Au4 113.4(3) . . ?
C152 C151 Au4 172.3(5) . . ?
C152 C151 Cu3 73.4(5) . . ?
C151 C152 Cu3 71.3(4) . . ?
C151 C152 C153 162.9(7) . . ?
C153 C152 Cu3 125.6(5) . . ?
C154 C153 C152 120.1(6) . . ?
C170 C153 C152 120.5(6) . . ?
C170 C153 C154 119.5(5) . . ?
C155 C154 C153 119.3(6) . . ?
C154 C155 C156 121.7(6) . . ?
C155 C156 C157 121.4(6) . . ?
C169 C156 C155 118.9(5) . . ?
C169 C156 C157 119.7(6) . . ?
C158 C157 C156 120.5(6) . . ?
C162 C157 C156 119.5(6) . . ?
C162 C157 C158 120.0(6) . . ?
C159 C158 C157 120.0(8) . . ?
C160 C159 C158 120.2(8) . . ?
C159 C160 C161 120.7(6) . . ?
C160 C161 C162 121.4(8) . . ?
C157 C162 C163 120.9(5) . . ?
C161 C162 C157 117.6(7) . . ?
C161 C162 C163 121.5(7) . . ?
C164 C163 C162 122.4(6) . . ?
C164 C163 C168 118.1(7) . . ?
C168 C163 C162 119.5(6) . . ?
C165 C164 C163 122.1(7) . . ?
C164 C165 C166 119.6(8) . . ?
C167 C166 C165 119.8(8) . . ?
C166 C167 C168 122.6(7) . . ?
C163 C168 C169 119.5(6) . . ?
C167 C168 C163 117.7(6) . . ?
C167 C168 C169 122.8(5) . . ?
C156 C169 C168 120.9(5) . . ?
C156 C169 C170 118.3(5) . . ?
C170 C169 C168 120.8(5) . . ?
C153 C170 C169 122.3(6) . . ?
N172 C171 P4 115.1(4) . . ?
N172 C171 C176 121.7(4) . . ?
C176 C171 P4 123.0(4) . . ?
N172 C173 C174 123.0(5) . . ?
C175 C174 C173 118.5(5) . . ?
C174 C175 C176 119.2(5) . . ?
C171 C176 C175 119.6(5) . . ?
C182 C181 P4 123.3(4) . . ?
C182 C181 C186 119.3(6) . . ?
C186 C181 P4 117.4(5) . . ?
C181 C182 C183 120.3(6) . . ?
C184 C183 C182 119.8(8) . . ?
C185 C184 C183 121.3(7) . . ?
C184 C185 C186 120.3(7) . . ?
C181 C186 C185 118.9(7) . . ?
C192 C191 P4 123.7(4) . . ?
C192 C191 C196 118.6(5) . . ?
C196 C191 P4 117.7(4) . . ?
C191 C192 C193 120.0(5) . . ?
C194 C193 C192 120.0(6) . . ?
C195 C194 C193 120.2(5) . . ?
C194 C195 C196 121.2(5) . . ?
C195 C196 C191 119.9(6) . . ?
Cl31 C301 Cl32 117.2(7) . . ?
F202 P201 F204 176.2(3) . . ?
F202 P201 F206 88.9(3) . . ?
F202 P201 F207 89.8(3) . . ?
F203 P201 F202 97.1(3) . . ?
F203 P201 F204 86.6(4) . . ?
F203 P201 F205 168.2(4) . . ?
F203 P201 F206 88.9(4) . . ?
F203 P201 F207 91.8(3) . . ?
F204 P201 F207 90.8(4) . . ?
F205 P201 F202 93.3(3) . . ?
F205 P201 F204 83.0(4) . . ?
F205 P201 F206 85.7(4) . . ?
F205 P201 F207 93.8(3) . . ?
F206 P201 F204 90.4(4) . . ?
F206 P201 F207 178.6(4) . . ?
F212 P211 F216 89.0(3) . . ?
F213 P211 F212 90.7(3) . . ?
F213 P211 F215 178.8(3) . . ?
F213 P211 F216 89.6(3) . . ?
F213 P211 F217 90.1(3) . . ?
F214 P211 F212 179.3(4) . . ?
F214 P211 F213 90.1(4) . . ?
F214 P211 F215 90.3(4) . . ?
F214 P211 F216 90.8(4) . . ?
F214 P211 F217 92.3(4) . . ?
F215 P211 F212 89.0(3) . . ?
F215 P211 F216 89.3(3) . . ?
F215 P211 F217 91.0(3) . . ?
F217 P211 F212 87.9(3) . . ?
F217 P211 F216 176.9(3) . . ?
C403 C402 C401 111.7(9) . . ?
C403 C403 C402 116.5(10) 2_766 . ?
C413 C412 C411 113.7(11) . . ?
C412 C413 C414 113.8(9) . . ?
C415 C414 C413 111.1(10) . . ?
C414 C415 C416 105.3(11) . . ?

_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 2.292
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_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_Au_L_PPyPh2
_database_code_depnum_ccdc_archive 'CCDC 2481587'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2026-01-05 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_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         'C37 H25 Au N P'
_chemical_formula_sum            'C37 H25 Au N P'
_chemical_formula_weight         711.51
_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      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                   11.38880(10)
_cell_length_b                   14.11400(10)
_cell_length_c                   18.04900(10)
_cell_angle_alpha                87.6190(10)
_cell_angle_beta                 88.5930(10)
_cell_angle_gamma                88.9210(10)
_cell_volume                     2897.39(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40911
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.3500
_cell_measurement_theta_min      2.5440
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    10.257
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (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    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 0 0.0279
7 0 0 0.0279
0 5 -9 0.0820
0 -5 9 0.0820
1 9 -1 0.0995
-1 -9 0 0.1065
1 0 12 0.0334
-1 0 -12 0.0354
1 8 7 0.0989
-6 -6 0 0.0676
-4 -4 8 0.0649
-1 0 12 0.0340

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
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
-7.3798 0.1734 0.2587 -0.0248 -0.9984 -0.0514
7.3798 -0.1734 -0.2587 0.0248 0.9984 0.0514
-0.2671 5.0489 -9.4945 0.0041 0.0320 -0.9995
0.2671 -5.0489 9.4945 -0.0041 -0.0320 0.9995
0.5863 9.0651 -1.0394 -0.7514 0.1001 -0.6522
-0.6683 -9.1221 0.1846 0.7970 -0.1059 0.5946
1.0581 0.0166 11.6227 -0.5525 0.0694 0.8306
-1.0581 -0.0166 -11.6227 0.5525 -0.0694 -0.8306
1.1893 7.5547 6.8397 -0.9916 0.1293 0.0079
-5.5892 -6.0920 0.2816 0.5267 -0.7665 0.3675
-3.9865 -4.0102 8.0018 -0.0235 -0.5956 0.7932
-0.9859 -0.0103 11.9992 -0.5672 -0.2092 0.8428

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.478
_diffrn_reflns_theta_min         2.451
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 105.00   0.50    0.05    --   52.06-125.00  90.00  172
  2  ω     19.00 105.00   0.50    0.05    --   52.06-125.00   0.00  172
  3  ω     32.00  96.00   0.50    0.05    --  102.08-125.00 -90.00  128
  4  ω     61.00 106.00   0.50    0.05    --  102.08 -99.00-150.00   90
  5  ω     36.00 106.00   0.50    0.05    --  102.08 -99.00 -90.00  140
  6  ω     35.00  61.00   0.50    0.05    --  102.08 -99.00 -60.00   52
  7  ω     65.00  95.00   0.50    0.05    --  102.08 -99.00 -60.00   60
  8  ω     51.00 103.00   0.50    0.05    --  102.08 -99.00   0.00  104
  9  ω     77.00 105.00   0.50    0.05    --  102.08 -99.00  30.00   56
 10  ω     38.00 105.00   0.50    0.05    --  102.08 -99.00  90.00  134
 11  ω     49.00 104.00   0.50    0.05    --  102.08 -99.00 150.00  110
 12  ω     64.00  90.00   0.50    0.05    --  102.08 -99.00 120.00   52
 13  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00 -30.00  142
 14  ω     48.00  96.00   0.50    0.05    --  102.08 -99.00-180.00   96
 15  ω     35.00 104.00   0.50    0.05    --  102.08 -77.00   0.00  138
 16  ω     30.00  79.00   0.50    0.05    --  102.08 -57.00   0.00   98
 17  ω     26.00  62.00   0.50    0.05    --  102.08 -45.00 -67.00   72
 18  ω     37.00  62.00   0.50    0.05    --  102.08 -57.00 -90.00   50
 19  ω     28.00  53.00   0.50    0.05    --  102.08 -57.00-120.00   50
 20  ω     38.00  63.00   0.50    0.05    --  102.08 -57.00-180.00   50
 21  ω    -24.00  62.00   0.50    0.05    --   52.06 -45.00 -67.00  172
 22  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00  90.00   54
 23  ω     70.00 104.00   0.50    0.05    --  102.08  19.00 150.00   68
 24  ω     79.00 110.00   0.50    0.05    --  102.08  77.00  90.00   62
 25  ω     88.00 176.00   0.50    0.05    --  102.08  45.00  82.00  176
 26  ω     38.00 129.00   0.50    0.05    --   52.06  45.00  82.00  182
 27  ω    102.00 159.00   0.50    0.05    --  102.08  38.00-120.00  114
 28  ω     89.00 135.00   0.50    0.05    --  102.08  38.00-150.00   92
 29  ω     82.00 107.00   0.50    0.05    --  102.08  77.00-180.00   50
 30  ω     89.00 123.00   0.50    0.05    --  102.08  38.00-180.00   68
 31  ω     65.00 170.00   0.50    0.05    --  102.08  19.00  30.00  210
 32  ω     94.00 173.00   0.50    0.05    --  102.08  38.00  60.00  158
 33  ω    112.00 176.00   0.50    0.05    --  102.08  19.00 150.00  128
 34  ω     -4.00  25.00   0.50    0.05    --  -51.81  19.00-180.00   58
 35  ω    -53.00 -14.00   0.50    0.05    --  -87.66  57.00 -90.00   78
 36  ω     -4.00  25.00   0.50    0.05    --  -51.81  19.00 -30.00   58
 37  ω    -37.00  25.00   0.50    0.05    --  -51.81  45.00  82.00  124
 38  ω    -37.00 -11.00   0.50    0.05    --  -87.66  45.00  82.00   52
 39  ω    -54.00 -13.00   0.50    0.05    --  -87.66  57.00 120.00   82
 40  ω   -112.00 -17.00   0.50    0.05    --  -87.66 125.00  90.00  190
 41  ω   -164.00 -73.00   0.50    0.05    --  -87.66 -45.00 -67.00  182
 42  ω   -128.00 -37.00   0.50    0.05    --  -51.81 -45.00 -67.00  182
 43  ω   -128.00 -37.00   0.50    0.05    --  -51.81 -45.00 -67.00  182
 44  ω   -153.00 -88.00   0.50    0.05    --  -87.66 -99.00  60.00  130
 45  ω   -158.00 -74.00   0.50    0.05    --  -87.66-125.00 150.00  168
 46  ω   -158.00 -74.00   0.50    0.05    --  -87.66-125.00  90.00  168
 47  ω   -158.00 -74.00   0.50    0.05    --  -87.66-125.00  90.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003806000
_diffrn_orient_matrix_UB_12      -0.0883011000
_diffrn_orient_matrix_UB_13      -0.0473752000
_diffrn_orient_matrix_UB_21      0.1350988000
_diffrn_orient_matrix_UB_22      0.0015798000
_diffrn_orient_matrix_UB_23      -0.0063330000
_diffrn_orient_matrix_UB_31      0.0079379000
_diffrn_orient_matrix_UB_32      -0.0643335000
_diffrn_orient_matrix_UB_33      0.0708351000
_diffrn_oxdiff_digest_frames     
;
01bde3db6760670c9fb9c9ed921114231105322969f
;
_diffrn_oxdiff_digest_hkl        
;
01f5a5a5e3e7fa63c5b7108cfb497fecdb8d80
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11091
_reflns_number_total             11833
_reflns_odcompleteness_completeness 99.80
_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.
 
 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 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (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    ?
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.036
_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)+(0.0340P)²+2.9097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C91A \\sim C92A \\sim C93A \\sim C94A \\sim C95A \\sim C96A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(C95A)=Sof(H95A)=Sof(C96A)=Sof(H96A)=Sof(C91A)=Sof(C92A)=Sof(H92A)=
 Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(H94A)=1-FVAR(1)
 Sof(C91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=
 Sof(H95)=Sof(C96)=Sof(H96)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), 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), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
  C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C73(H73), C74(H74),
 C75(H75), C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92),
  C93(H93), C94(H94), C95(H95), C95A(H95A), C96A(H96A), C92A(H92A), C93A(H93A),
 C94A(H94A), C96(H96)
4.b Fitted hexagon refined as free rotating group:
 C95A(C96A,C91A,C92A,C93A,C94A)
;
_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 0.29045(2) 0.06659(2) 0.53158(2) 0.01896(4) Uani 1 1 d . . . . .
Au2 Au 0.41974(2) 0.53368(2) 0.22040(2) 0.02325(4) Uani 1 1 d . . . . .
P1 P 0.32410(6) 0.04202(5) 0.40939(3) 0.01810(13) Uani 1 1 d . . . . .
P2 P 0.24289(6) 0.53709(5) 0.16393(4) 0.02345(14) Uani 1 1 d . . . . .
N22 N 0.3981(2) -0.10225(19) 0.32054(14) 0.0302(5) Uani 1 1 d . . . . .
N72 N 0.0305(2) 0.4513(2) 0.18245(16) 0.0373(6) Uani 1 1 d . . . . .
C1 C 0.2710(2) 0.0906(2) 0.63953(15) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.2764(2) 0.1070(2) 0.70424(15) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.2936(2) 0.1243(2) 0.78145(14) 0.0228(5) Uani 1 1 d . . . . .
C4 C 0.3107(2) 0.2164(2) 0.80490(15) 0.0257(6) Uani 1 1 d . . . . .
H4 H 0.3075 0.2687 0.7701 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3321(3) 0.2311(2) 0.87822(15) 0.0261(6) Uani 1 1 d . . . . .
H5 H 0.3441 0.2939 0.8931 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3367(2) 0.1555(2) 0.93194(15) 0.0235(5) Uani 1 1 d . . . . .
C7 C 0.3609(2) 0.1720(2) 1.00966(15) 0.0253(6) Uani 1 1 d . . . . .
C8 C 0.3725(3) 0.2637(2) 1.03513(17) 0.0316(6) Uani 1 1 d . . . . .
H8 H 0.3645 0.3166 1.0012 0.038 Uiso 1 1 calc R . . . .
C9 C 0.3952(3) 0.2787(3) 1.10840(17) 0.0363(7) Uani 1 1 d . . . . .
H9 H 0.4007 0.3414 1.1250 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4100(3) 0.2017(3) 1.15780(18) 0.0421(8) Uani 1 1 d . . . . .
H10 H 0.4269 0.2116 1.2081 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4002(3) 0.1116(3) 1.13414(17) 0.0406(8) Uani 1 1 d . . . . .
H11 H 0.4126 0.0595 1.1683 0.049 Uiso 1 1 calc R . . . .
C12 C 0.3724(3) 0.0937(2) 1.06048(16) 0.0284(6) Uani 1 1 d . . . . .
C13 C 0.3541(3) -0.0029(2) 1.03677(16) 0.0277(6) Uani 1 1 d . . . . .
C14 C 0.3611(3) -0.0823(2) 1.08731(17) 0.0358(7) Uani 1 1 d . . . . .
H14 H 0.3789 -0.0730 1.1376 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3424(3) -0.1719(3) 1.06484(19) 0.0401(8) Uani 1 1 d . . . . .
H15 H 0.3478 -0.2241 1.0996 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3157(3) -0.1873(2) 0.9920(2) 0.0429(8) Uani 1 1 d . . . . .
H16 H 0.3019 -0.2497 0.9768 0.051 Uiso 1 1 calc R . . . .
C17 C 0.3095(3) -0.1114(2) 0.94174(18) 0.0366(7) Uani 1 1 d . . . . .
H17 H 0.2922 -0.1225 0.8916 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3278(2) -0.0180(2) 0.96247(16) 0.0256(6) Uani 1 1 d . . . . .
C19 C 0.3207(2) 0.0625(2) 0.90863(15) 0.0233(5) Uani 1 1 d . . . . .
C20 C 0.2991(2) 0.0490(2) 0.83344(15) 0.0246(6) Uani 1 1 d . . . . .
H20 H 0.2879 -0.0135 0.8177 0.029 Uiso 1 1 calc R . . . .
C21 C 0.3867(2) -0.07517(18) 0.39221(14) 0.0189(5) Uani 1 1 d . . . . .
C23 C 0.4454(3) -0.1904(2) 0.30947(17) 0.0327(7) Uani 1 1 d . . . . .
H23 H 0.4542 -0.2106 0.2601 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4809(3) -0.2515(2) 0.36675(19) 0.0316(7) Uani 1 1 d . . . . .
H24 H 0.5137 -0.3121 0.3566 0.038 Uiso 1 1 calc R . . . .
C25 C 0.4680(3) -0.2234(2) 0.43880(18) 0.0291(6) Uani 1 1 d . . . . .
H25 H 0.4910 -0.2648 0.4789 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4210(2) -0.13389(19) 0.45213(15) 0.0228(5) Uani 1 1 d . . . . .
H26 H 0.4125 -0.1130 0.5014 0.027 Uiso 1 1 calc R . . . .
C31 C 0.4274(2) 0.12676(18) 0.36736(14) 0.0194(5) Uani 1 1 d . . . . .
C32 C 0.4000(3) 0.22317(19) 0.37258(15) 0.0239(5) Uani 1 1 d . . . . .
H32 H 0.3272 0.2425 0.3944 0.029 Uiso 1 1 calc R . . . .
C33 C 0.4792(3) 0.2907(2) 0.34596(16) 0.0288(6) Uani 1 1 d . . . . .
H33 H 0.4600 0.3562 0.3490 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5862(3) 0.2628(2) 0.31492(17) 0.0304(6) Uani 1 1 d . . . . .
H34 H 0.6401 0.3092 0.2965 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6146(3) 0.1674(2) 0.31076(17) 0.0289(6) Uani 1 1 d . . . . .
H35 H 0.6885 0.1485 0.2903 0.035 Uiso 1 1 calc R . . . .
C36 C 0.5351(2) 0.0989(2) 0.33644(15) 0.0239(5) Uani 1 1 d . . . . .
H36 H 0.5544 0.0335 0.3328 0.029 Uiso 1 1 calc R . . . .
C41 C 0.1926(2) 0.05267(19) 0.35351(16) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.0828(3) 0.0609(2) 0.38807(18) 0.0290(6) Uani 1 1 d . . . . .
H42 H 0.0761 0.0649 0.4404 0.035 Uiso 1 1 calc R . . . .
C43 C -0.0174(3) 0.0634(2) 0.3455(2) 0.0406(8) Uani 1 1 d . . . . .
H43 H -0.0931 0.0681 0.3685 0.049 Uiso 1 1 calc R . . . .
C44 C -0.0056(3) 0.0588(2) 0.2697(2) 0.0473(10) Uani 1 1 d . . . . .
H44 H -0.0734 0.0594 0.2401 0.057 Uiso 1 1 calc R . . . .
C45 C 0.1047(4) 0.0535(3) 0.2367(2) 0.0459(9) Uani 1 1 d . . . . .
H45 H 0.1117 0.0523 0.1842 0.055 Uiso 1 1 calc R . . . .
C46 C 0.2049(3) 0.0498(2) 0.27802(16) 0.0277(6) Uani 1 1 d . . . . .
H46 H 0.2804 0.0455 0.2548 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5742(2) 0.5280(2) 0.27106(16) 0.0238(6) Uani 1 1 d . . . . .
C52 C 0.6670(2) 0.52120(19) 0.30085(15) 0.0227(5) Uani 1 1 d . . . . .
C53 C 0.7809(2) 0.50987(19) 0.33366(15) 0.0216(5) Uani 1 1 d . . . . .
C54 C 0.8696(2) 0.5761(2) 0.31675(16) 0.0257(6) Uani 1 1 d . . . . .
H54 H 0.8538 0.6296 0.2847 0.031 Uiso 1 1 calc R . . . .
C55 C 0.9788(2) 0.56348(19) 0.34644(15) 0.0237(5) Uani 1 1 d . . . . .
H55 H 1.0370 0.6095 0.3350 0.028 Uiso 1 1 calc R . . . .
C56 C 1.0074(2) 0.48449(19) 0.39346(14) 0.0200(5) Uani 1 1 d . . . . .
C57 C 1.1249(2) 0.47087(19) 0.42324(15) 0.0207(5) Uani 1 1 d . . . . .
C58 C 1.2164(2) 0.5337(2) 0.40455(16) 0.0266(6) Uani 1 1 d . . . . .
H58 H 1.2014 0.5866 0.3716 0.032 Uiso 1 1 calc R . . . .
C59 C 1.3269(3) 0.5206(2) 0.43276(17) 0.0293(6) Uani 1 1 d . . . . .
H59 H 1.3871 0.5642 0.4194 0.035 Uiso 1 1 calc R . . . .
C60 C 1.3505(2) 0.4436(2) 0.48080(17) 0.0282(6) Uani 1 1 d . . . . .
H60 H 1.4270 0.4340 0.5000 0.034 Uiso 1 1 calc R . . . .
C61 C 1.2626(2) 0.3811(2) 0.50045(16) 0.0248(6) Uani 1 1 d . . . . .
H61 H 1.2789 0.3291 0.5339 0.030 Uiso 1 1 calc R . . . .
C62 C 1.1494(2) 0.39266(18) 0.47216(14) 0.0195(5) Uani 1 1 d . . . . .
C63 C 1.0562(2) 0.32486(18) 0.49227(15) 0.0197(5) Uani 1 1 d . . . . .
C64 C 1.0775(3) 0.2490(2) 0.54349(16) 0.0255(6) Uani 1 1 d . . . . .
H64 H 1.1518 0.2430 0.5661 0.031 Uiso 1 1 calc R . . . .
C65 C 0.9922(3) 0.1830(2) 0.56149(18) 0.0311(6) Uani 1 1 d . . . . .
H65 H 1.0077 0.1321 0.5961 0.037 Uiso 1 1 calc R . . . .
C66 C 0.8833(3) 0.1920(2) 0.5283(2) 0.0382(8) Uani 1 1 d . . . . .
H66 H 0.8249 0.1461 0.5396 0.046 Uiso 1 1 calc R . . . .
C67 C 0.8594(3) 0.2668(2) 0.47929(19) 0.0326(7) Uani 1 1 d . . . . .
H67 H 0.7843 0.2721 0.4576 0.039 Uiso 1 1 calc R . . . .
C68 C 0.9444(2) 0.33582(18) 0.46063(15) 0.0206(5) Uani 1 1 d . . . . .
C69 C 0.9186(2) 0.41816(18) 0.41106(14) 0.0194(5) Uani 1 1 d . . . . .
C70 C 0.8067(2) 0.43311(19) 0.38120(15) 0.0207(5) Uani 1 1 d . . . . .
H70 H 0.7467 0.3891 0.3940 0.025 Uiso 1 1 calc R . . . .
C71 C 0.1444(2) 0.4452(2) 0.20112(15) 0.0242(6) Uani 1 1 d . . . . .
C73 C -0.0434(3) 0.3842(2) 0.2108(2) 0.0364(7) Uani 1 1 d . . . . .
H73 H -0.1240 0.3882 0.1984 0.044 Uiso 1 1 calc R . . . .
C74 C -0.0054(3) 0.3094(2) 0.25752(18) 0.0342(7) Uani 1 1 d . . . . .
H74 H -0.0590 0.2632 0.2766 0.041 Uiso 1 1 calc R . . . .
C75 C 0.1115(3) 0.3036(2) 0.27552(18) 0.0324(7) Uani 1 1 d . . . . .
H75 H 0.1394 0.2531 0.3071 0.039 Uiso 1 1 calc R . . . .
C76 C 0.1883(3) 0.3722(2) 0.24718(16) 0.0279(6) Uani 1 1 d . . . . .
H76 H 0.2691 0.3692 0.2590 0.033 Uiso 1 1 calc R . . . .
C81 C 0.1612(2) 0.6477(2) 0.17617(16) 0.0247(6) Uani 1 1 d . . . . .
C82 C 0.0649(3) 0.6703(2) 0.1340(2) 0.0368(7) Uani 1 1 d . . . . .
H82 H 0.0432 0.6302 0.0958 0.044 Uiso 1 1 calc R . . . .
C83 C 0.0009(3) 0.7509(3) 0.1473(3) 0.0485(9) Uani 1 1 d . . . . .
H83 H -0.0646 0.7672 0.1175 0.058 Uiso 1 1 calc R . . . .
C84 C 0.0299(3) 0.8090(2) 0.2037(2) 0.0429(8) Uani 1 1 d . . . . .
H84 H -0.0172 0.8634 0.2139 0.051 Uiso 1 1 calc R . . . .
C85 C 0.1275(3) 0.7875(2) 0.2449(2) 0.0369(7) Uani 1 1 d . . . . .
H85 H 0.1497 0.8284 0.2825 0.044 Uiso 1 1 calc R . . . .
C86 C 0.1935(3) 0.7063(2) 0.23158(17) 0.0277(6) Uani 1 1 d . . . . .
H86 H 0.2605 0.6909 0.2603 0.033 Uiso 1 1 calc R . . . .
C91 C 0.2599(14) 0.5263(11) 0.0636(6) 0.022(3) Uani 0.51(4) 1 d . U P A 1
C92 C 0.3654(13) 0.5494(10) 0.0290(8) 0.022(2) Uani 0.51(4) 1 d . U P A 1
H92 H 0.4286 0.5708 0.0571 0.026 Uiso 0.51(4) 1 calc R . P A 1
C93 C 0.3785(14) 0.5411(10) -0.0476(8) 0.028(2) Uani 0.51(4) 1 d . U P A 1
H93 H 0.4506 0.5580 -0.0719 0.033 Uiso 0.51(4) 1 calc R . P A 1
C94 C 0.2897(16) 0.5093(11) -0.0877(6) 0.029(3) Uani 0.51(4) 1 d . U P A 1
H94 H 0.2996 0.5026 -0.1396 0.035 Uiso 0.51(4) 1 calc R . P A 1
C95 C 0.1847(12) 0.4867(16) -0.0525(7) 0.035(3) Uani 0.51(4) 1 d . U P A 1
H95 H 0.1220 0.4651 -0.0808 0.042 Uiso 0.51(4) 1 calc R . P A 1
C95A C 0.1754(11) 0.4526(15) -0.0477(7) 0.035(3) Uani 0.49(4) 1 d . U P A 2
H95A H 0.1205 0.4155 -0.0720 0.042 Uiso 0.49(4) 1 calc R . P A 2
C96A C 0.1652(10) 0.4630(14) 0.0285(7) 0.031(3) Uani 0.49(4) 1 d G U P A 2
H96A H 0.1035 0.4329 0.0562 0.037 Uiso 0.49(4) 1 calc R . P A 2
C91A C 0.2455(13) 0.5174(9) 0.0640(5) 0.027(4) Uani 0.49(4) 1 d G U P A 2
C92A C 0.3359(17) 0.5614(8) 0.0234(8) 0.028(3) Uani 0.49(4) 1 d G U P A 2
H92A H 0.3907 0.5986 0.0477 0.034 Uiso 0.49(4) 1 calc R . P A 2
C93A C 0.3460(19) 0.5511(8) -0.0528(8) 0.039(4) Uani 0.49(4) 1 d G U P A 2
H93A H 0.4077 0.5812 -0.0805 0.047 Uiso 0.49(4) 1 calc R . P A 2
C94A C 0.2657(16) 0.4967(11) -0.0883(6) 0.040(4) Uani 0.49(4) 1 d G U P A 2
H94A H 0.2726 0.4896 -0.1403 0.049 Uiso 0.49(4) 1 calc R . P A 2
C96 C 0.1690(10) 0.4948(16) 0.0228(7) 0.031(3) Uani 0.51(4) 1 d . U P A 1
H96 H 0.0962 0.4787 0.0463 0.037 Uiso 0.51(4) 1 calc R . P A 1


_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 2.2688(6) . ?
Au1 C1 1.998(3) . ?
Au2 P2 2.2784(7) . ?
Au2 C51 2.001(3) . ?
P1 C21 1.824(3) . ?
P1 C31 1.823(3) . ?
P1 C41 1.827(3) . ?
P2 C71 1.827(3) . ?
P2 C81 1.821(3) . ?
P2 C91 1.828(11) . ?
P2 C91A 1.836(10) . ?
N22 C21 1.366(4) . ?
N22 C23 1.366(4) . ?
N72 C71 1.349(4) . ?
N72 C73 1.356(4) . ?
C1 C2 1.203(4) . ?
C2 C3 1.444(4) . ?
C3 C4 1.402(4) . ?
C3 C20 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(4) . ?
C6 C7 1.465(4) . ?
C6 C19 1.411(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.412(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(4) . ?
C12 C13 1.465(4) . ?
C13 C14 1.418(4) . ?
C13 C18 1.407(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(4) . ?
C18 C19 1.467(4) . ?
C19 C20 1.407(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(4) . ?
C26 H26 0.9500 . ?
C31 C32 1.397(4) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(4) . ?
C36 H36 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.368(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(5) . ?
C46 H46 0.9500 . ?
C51 C52 1.198(4) . ?
C52 C53 1.442(4) . ?
C53 C54 1.409(4) . ?
C53 C70 1.385(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(4) . ?
C56 C57 1.461(4) . ?
C56 C69 1.413(3) . ?
C57 C58 1.407(4) . ?
C57 C62 1.413(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.402(4) . ?
C62 C63 1.471(3) . ?
C63 C64 1.407(4) . ?
C63 C68 1.412(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.411(4) . ?
C68 C69 1.467(4) . ?
C69 C70 1.405(4) . ?
C70 H70 0.9500 . ?
C71 C76 1.390(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.377(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(4) . ?
C76 H76 0.9500 . ?
C81 C82 1.375(4) . ?
C81 C86 1.385(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.366(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.374(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.385(4) . ?
C86 H86 0.9500 . ?
C91 C92 1.379(14) . ?
C91 C96 1.377(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.398(11) . ?
C93 H93 0.9500 . ?
C93 C94 1.352(15) . ?
C94 H94 0.9500 . ?
C94 C95 1.376(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.376(11) . ?
C95A H95A 0.9500 . ?
C95A C96A 1.3900 . ?
C95A C94A 1.3900 . ?
C96A H96A 0.9500 . ?
C96A C91A 1.3900 . ?
C91A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C96 H96 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 176.50(8) . . ?
C51 Au2 P2 178.77(8) . . ?
C21 P1 Au1 113.17(9) . . ?
C21 P1 C41 105.55(12) . . ?
C31 P1 Au1 111.87(9) . . ?
C31 P1 C21 105.90(12) . . ?
C31 P1 C41 105.76(12) . . ?
C41 P1 Au1 113.93(9) . . ?
C71 P2 Au2 112.77(9) . . ?
C71 P2 C91 109.0(5) . . ?
C71 P2 C91A 102.7(5) . . ?
C81 P2 Au2 112.84(10) . . ?
C81 P2 C71 104.52(12) . . ?
C81 P2 C91 105.4(5) . . ?
C81 P2 C91A 106.2(4) . . ?
C91 P2 Au2 111.7(5) . . ?
C91A P2 Au2 116.6(5) . . ?
C23 N22 C21 117.1(3) . . ?
C71 N72 C73 118.2(3) . . ?
C2 C1 Au1 170.6(2) . . ?
C1 C2 C3 175.0(3) . . ?
C4 C3 C2 120.9(2) . . ?
C20 C3 C2 120.2(3) . . ?
C20 C3 C4 118.8(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 121.4(3) . . ?
C19 C6 C5 118.3(3) . . ?
C19 C6 C7 120.3(3) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 C12 119.0(3) . . ?
C12 C7 C6 119.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C13 120.4(3) . . ?
C11 C12 C7 118.1(3) . . ?
C11 C12 C13 121.5(3) . . ?
C14 C13 C12 121.5(3) . . ?
C18 C13 C12 119.8(3) . . ?
C18 C13 C14 118.6(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(3) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C19 120.1(3) . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C19 121.6(3) . . ?
C6 C19 C18 119.9(3) . . ?
C20 C19 C6 118.9(3) . . ?
C20 C19 C18 121.2(3) . . ?
C3 C20 C19 122.0(3) . . ?
C3 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N22 C21 P1 118.4(2) . . ?
N22 C21 C26 122.3(3) . . ?
C26 C21 P1 119.3(2) . . ?
N22 C23 H23 118.4 . . ?
N22 C23 C24 123.1(3) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
C32 C31 P1 117.7(2) . . ?
C36 C31 P1 122.5(2) . . ?
C36 C31 C32 119.6(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.8(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C41 P1 119.8(2) . . ?
C46 C41 P1 118.7(2) . . ?
C46 C41 C42 121.5(3) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 118.2(3) . . ?
C41 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C52 C51 Au2 177.7(3) . . ?
C51 C52 C53 177.0(3) . . ?
C54 C53 C52 120.5(2) . . ?
C70 C53 C52 121.2(2) . . ?
C70 C53 C54 118.3(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.2(2) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C57 121.6(2) . . ?
C55 C56 C69 117.9(2) . . ?
C69 C56 C57 120.6(2) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 C62 118.1(2) . . ?
C62 C57 C56 120.0(2) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.7(3) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(3) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.5(3) . . ?
C62 C61 H61 119.3 . . ?
C57 C62 C63 119.6(2) . . ?
C61 C62 C57 119.1(2) . . ?
C61 C62 C63 121.3(2) . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 C68 119.4(2) . . ?
C68 C63 C62 120.2(2) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.2(3) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.3(3) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.2(3) . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C69 120.0(2) . . ?
C67 C68 C63 118.1(2) . . ?
C67 C68 C69 121.8(2) . . ?
C56 C69 C68 119.5(2) . . ?
C70 C69 C56 119.1(2) . . ?
C70 C69 C68 121.3(2) . . ?
C53 C70 C69 122.2(2) . . ?
C53 C70 H70 118.9 . . ?
C69 C70 H70 118.9 . . ?
N72 C71 P2 117.9(2) . . ?
N72 C71 C76 122.4(3) . . ?
C76 C71 P2 119.7(2) . . ?
N72 C73 H73 118.9 . . ?
N72 C73 C74 122.3(3) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.8(3) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.7(3) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 H76 120.7 . . ?
C75 C76 C71 118.6(3) . . ?
C75 C76 H76 120.7 . . ?
C82 C81 P2 120.6(2) . . ?
C82 C81 C86 120.4(3) . . ?
C86 C81 P2 118.9(2) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.5(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 119.5 . . ?
C82 C83 C84 121.0(3) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.6(3) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.2 . . ?
C85 C86 C81 119.6(3) . . ?
C85 C86 H86 120.2 . . ?
C92 C91 P2 119.3(10) . . ?
C96 C91 P2 120.7(10) . . ?
C96 C91 C92 120.0(7) . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.3(8) . . ?
C93 C92 H92 120.3 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.7(8) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.4(7) . . ?
C95 C94 H94 120.3 . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.2(8) . . ?
C96 C95 H95 119.4 . . ?
C96A C95A H95A 120.0 . . ?
C96A C95A C94A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C95A C96A C91A 120.0 . . ?
C91A C96A H96A 120.0 . . ?
C96A C91A P2 124.7(7) . . ?
C92A C91A P2 115.3(7) . . ?
C92A C91A C96A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A C91A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C91 C96 H96 120.3 . . ?
C95 C96 C91 119.4(8) . . ?
C95 C96 H96 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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.957
_oxdiff_exptl_absorpt_empirical_full_min 0.638
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethyl ether'
