# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_As-AuCuCl_a
_database_code_depnum_ccdc_archive 'CCDC 2064781'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 As4 Au2 Cl4 Cu2, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H48 As4 Au2 Cl8 Cu2'
_chemical_formula_weight         1777.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H44Au2As4Cu2Cl4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   9.8863(6)
_cell_length_b                   12.8738(9)
_cell_length_c                   13.3885(8)
_cell_angle_alpha                62.963(6)
_cell_angle_beta                 69.397(6)
_cell_angle_gamma                81.811(5)
_cell_volume                     1420.40(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.7170
_cell_measurement_theta_min      2.8010
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    8.610
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 -9 0.0889
0 -10 9 0.0175
-1 -16 0 0.0237
1 16 0 0.0649
-2 -18 -8 0.0360
-1 18 6 0.0577
-1 13 16 0.0098
0 -7 12 0.0175
12 -5 0 0.1971
-14 0 -7 0.1342
1 -6 -17 0.0996
2 9 18 0.0103

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2742 9.8101 -9.1809 -0.7405 -0.5380 -0.4027
-0.1997 -9.9002 8.9545 0.7512 0.5457 0.3714
-0.9126 -16.0143 0.1810 0.3911 0.8784 0.2747
0.5361 15.9213 -0.4562 -0.3879 -0.8711 -0.3011
-1.9445 -18.1367 -7.9518 0.0000 0.9959 0.0905
-0.6350 17.7389 5.7791 -0.0000 -0.9594 -0.2822
-1.1500 12.5773 16.0281 0.7431 -0.6691 -0.0000
-0.0979 -6.7978 11.7630 0.8482 0.3776 0.3714
12.4396 -5.2443 0.0855 -0.4678 0.2083 0.8589
-13.7552 -0.3118 -7.2242 0.2216 0.0986 -0.9701
0.5956 -5.8075 -17.2503 -0.9326 0.3030 -0.1961
1.9685 8.6706 18.4191 0.8216 -0.4743 0.3162

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8609
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.800
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 116.00   1.00    9.00    --   30.00  54.00-150.00   26
  2  ω    -74.00  31.00   1.00    9.00    --   30.00  54.00 -30.00  105
  3  ω    -72.00  31.00   1.00    9.00    --   30.00  54.00  90.00  103
  4  ω    -67.00  33.00   1.00    9.00    --   30.00  54.00-150.00  100
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0468995000
_diffrn_orient_matrix_UB_12      -0.0210756000
_diffrn_orient_matrix_UB_13      0.0595382000
_diffrn_orient_matrix_UB_21      -0.0062324000
_diffrn_orient_matrix_UB_22      -0.0544893000
_diffrn_orient_matrix_UB_23      0.0005635000
_diffrn_orient_matrix_UB_31      0.0603254000
_diffrn_orient_matrix_UB_32      -0.0203629000
_diffrn_orient_matrix_UB_33      0.0203070000
_diffrn_oxdiff_digest_frames     
;
0176e46a756c7dd374509fc5a81e5a9bb100334cd38
;
_diffrn_oxdiff_digest_hkl        
;
018fdfb049559bca3531d90e2bb4152043cca9
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4789
_reflns_number_total             5801
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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         1.107
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.988
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C6(H6), C2(H2), C20(H20), C18(H18), C3(H3), C5(H5),
 C11(H11), C4(H4), C14(H14), C17(H17), C21(H21), C8(H8), C10(H10), C23(H23),
 C22(H22), C15(H15), C9(H9), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.04725(2) 0.36978(2) 0.53465(2) 0.01230(7) Uani 1 1 d . . . . .
As1 As 0.81089(6) 0.28861(5) 0.66556(5) 0.01055(13) Uani 1 1 d . . . . .
As2 As 0.74108(6) 0.54804(5) 0.63688(5) 0.01111(13) Uani 1 1 d . . . . .
Cu1 Cu 1.22277(8) 0.22699(6) 0.66037(7) 0.01776(17) Uani 1 1 d . . . . .
Cl2 Cl 1.15618(16) 0.07378(13) 0.66868(14) 0.0207(3) Uani 1 1 d . . . . .
Cl1 Cl 1.29507(16) 0.37445(13) 0.65904(14) 0.0230(4) Uani 1 1 d . . . . .
Cl4 Cl 0.9030(2) -0.22804(18) 0.78219(19) 0.0459(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7774(2) -0.19226(18) 0.99653(19) 0.0486(5) Uani 1 1 d . . . . .
C25 C 0.6639(6) 0.4093(5) 0.6515(5) 0.0128(12) Uani 1 1 d . . . . .
H25A H 0.636279 0.428352 0.580955 0.015 Uiso 1 1 calc R . . . .
H25B H 0.576575 0.380340 0.722515 0.015 Uiso 1 1 calc R . . . .
C19 C 0.7918(6) 0.4969(5) 0.7785(5) 0.0134(12) Uani 1 1 d . . . . .
C24 C 0.9377(6) 0.4889(5) 0.7694(5) 0.0158(13) Uani 1 1 d . . . . .
H24 H 1.010217 0.510522 0.694026 0.019 Uiso 1 1 calc R . . . .
C1 C 0.7510(6) 0.1878(5) 0.6172(5) 0.0116(12) Uani 1 1 d . . . . .
C7 C 0.7721(6) 0.2005(5) 0.8348(5) 0.0116(12) Uani 1 1 d . . . . .
C12 C 0.8808(6) 0.1805(5) 0.8830(5) 0.0168(13) Uani 1 1 d . . . . .
H12 H 0.974965 0.212639 0.833761 0.020 Uiso 1 1 calc R . . . .
C13 C 0.5718(6) 0.6388(5) 0.6638(5) 0.0127(12) Uani 1 1 d . . . . .
C6 C 0.6046(6) 0.1669(5) 0.6434(5) 0.0138(12) Uani 1 1 d . . . . .
H6 H 0.532512 0.204264 0.684062 0.017 Uiso 1 1 calc R . . . .
C2 C 0.8547(6) 0.1350(5) 0.5561(5) 0.0147(13) Uani 1 1 d . . . . .
H2 H 0.954223 0.150043 0.536974 0.018 Uiso 1 1 calc R . . . .
C20 C 0.6862(7) 0.4662(5) 0.8884(5) 0.0209(14) Uani 1 1 d . . . . .
H20 H 0.586855 0.471430 0.894885 0.025 Uiso 1 1 calc R . . . .
C18 C 0.5772(7) 0.7278(5) 0.6932(5) 0.0211(14) Uani 1 1 d . . . . .
H18 H 0.665447 0.746234 0.695410 0.025 Uiso 1 1 calc R . . . .
C3 C 0.8145(6) 0.0599(5) 0.5224(5) 0.0196(14) Uani 1 1 d . . . . .
H3 H 0.886290 0.023458 0.480532 0.023 Uiso 1 1 calc R . . . .
C5 C 0.5651(6) 0.0916(5) 0.6097(5) 0.0176(13) Uani 1 1 d . . . . .
H5 H 0.465785 0.076651 0.627916 0.021 Uiso 1 1 calc R . . . .
C11 C 0.8516(7) 0.1129(5) 1.0043(6) 0.0236(15) Uani 1 1 d . . . . .
H11 H 0.926389 0.098552 1.037895 0.028 Uiso 1 1 calc R . . . .
C4 C 0.6699(6) 0.0384(5) 0.5499(5) 0.0184(14) Uani 1 1 d . . . . .
H4 H 0.642511 -0.013439 0.527369 0.022 Uiso 1 1 calc R . . . .
C14 C 0.4430(6) 0.6162(5) 0.6555(5) 0.0177(13) Uani 1 1 d . . . . .
H14 H 0.439992 0.556969 0.632563 0.021 Uiso 1 1 calc R . . . .
C17 C 0.4549(7) 0.7899(5) 0.7194(5) 0.0223(15) Uani 1 1 d . . . . .
H17 H 0.458519 0.849546 0.741730 0.027 Uiso 1 1 calc R . . . .
C21 C 0.7257(7) 0.4282(6) 0.9881(6) 0.0273(16) Uani 1 1 d . . . . .
H21 H 0.653327 0.408011 1.063396 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6336(7) 0.1555(5) 0.9076(5) 0.0208(14) Uani 1 1 d . . . . .
H8 H 0.558046 0.170941 0.874693 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7160(7) 0.0670(5) 1.0756(5) 0.0235(15) Uani 1 1 d . . . . .
H10 H 0.697073 0.020090 1.158260 0.028 Uiso 1 1 calc R . . . .
C23 C 0.9767(7) 0.4495(5) 0.8703(6) 0.0228(15) Uani 1 1 d . . . . .
H23 H 1.075883 0.443385 0.864215 0.027 Uiso 1 1 calc R . . . .
C22 C 0.8716(7) 0.4191(5) 0.9796(6) 0.0233(15) Uani 1 1 d . . . . .
H22 H 0.898215 0.392082 1.048841 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3206(6) 0.6780(5) 0.6801(5) 0.0194(14) Uani 1 1 d . . . . .
H15 H 0.233429 0.661754 0.674566 0.023 Uiso 1 1 calc R . . . .
C9 C 0.6061(7) 0.0889(6) 1.0272(6) 0.0244(15) Uani 1 1 d . . . . .
H9 H 0.511654 0.057774 1.076836 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3266(6) 0.7653(5) 0.7132(5) 0.0215(14) Uani 1 1 d . . . . .
H16 H 0.242524 0.807932 0.731536 0.026 Uiso 1 1 calc R . . . .
C26 C 0.8346(8) -0.1260(6) 0.8401(6) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.751992 -0.086189 0.813143 0.048 Uiso 1 1 calc R . . . .
H26B H 0.910443 -0.066315 0.809025 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.1408(5) 2_766 ?
Au1 As1 2.4025(6) . ?
Au1 As2 2.4108(7) 2_766 ?
Au1 Cu1 2.7490(8) . ?
As1 C25 1.960(5) . ?
As1 C1 1.925(5) . ?
As1 C7 1.934(5) . ?
As2 C25 1.943(5) . ?
As2 C19 1.929(6) . ?
As2 C13 1.923(6) . ?
Cu1 Cl2 2.1107(16) . ?
Cu1 Cl1 2.1123(17) . ?
Cl4 C26 1.757(7) . ?
Cl3 C26 1.765(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19 C24 1.397(8) . ?
C19 C20 1.385(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(8) . ?
C1 C6 1.399(8) . ?
C1 C2 1.378(8) . ?
C7 C12 1.377(8) . ?
C7 C8 1.391(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(8) . ?
C13 C18 1.383(8) . ?
C13 C14 1.397(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.368(8) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.375(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(8) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.397(8) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Au1 Au1 94.751(18) . 2_766 ?
As1 Au1 As2 164.13(2) . 2_766 ?
As1 Au1 Cu1 102.31(2) . . ?
As2 Au1 Au1 84.643(18) 2_766 2_766 ?
As2 Au1 Cu1 89.13(2) 2_766 . ?
Cu1 Au1 Au1 134.50(2) . 2_766 ?
C25 As1 Au1 111.51(16) . . ?
C1 As1 Au1 109.78(17) . . ?
C1 As1 C25 103.4(2) . . ?
C1 As1 C7 105.4(2) . . ?
C7 As1 Au1 121.20(17) . . ?
C7 As1 C25 104.0(2) . . ?
C25 As2 Au1 113.44(17) . 2_766 ?
C19 As2 Au1 109.24(17) . 2_766 ?
C19 As2 C25 104.9(2) . . ?
C13 As2 Au1 121.55(17) . 2_766 ?
C13 As2 C25 103.0(2) . . ?
C13 As2 C19 103.1(2) . . ?
Cl2 Cu1 Au1 94.26(5) . . ?
Cl2 Cu1 Cl1 176.83(7) . . ?
Cl1 Cu1 Au1 88.84(5) . . ?
As1 C25 H25A 109.8 . . ?
As1 C25 H25B 109.8 . . ?
As2 C25 As1 109.4(3) . . ?
As2 C25 H25A 109.8 . . ?
As2 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C24 C19 As2 119.0(4) . . ?
C20 C19 As2 121.1(4) . . ?
C20 C19 C24 119.9(6) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C6 C1 As1 121.2(4) . . ?
C2 C1 As1 119.1(4) . . ?
C2 C1 C6 119.6(5) . . ?
C12 C7 As1 120.6(4) . . ?
C12 C7 C8 120.0(5) . . ?
C8 C7 As1 119.5(4) . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.5(6) . . ?
C11 C12 H12 120.3 . . ?
C18 C13 As2 119.2(4) . . ?
C18 C13 C14 119.2(5) . . ?
C14 C13 As2 121.5(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 H20 120.1 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(6) . . ?
C9 C10 H10 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(6) . . ?
C16 C15 H15 120.6 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Cl4 C26 Cl3 112.0(4) . . ?
Cl4 C26 H26A 109.2 . . ?
Cl4 C26 H26B 109.2 . . ?
Cl3 C26 H26A 109.2 . . ?
Cl3 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C1 C6 C5 -178.5(4) . . . . ?
As1 C1 C2 C3 178.6(4) . . . . ?
As1 C7 C12 C11 -177.4(5) . . . . ?
As1 C7 C8 C9 177.4(5) . . . . ?
As2 C19 C24 C23 -178.3(4) . . . . ?
As2 C19 C20 C21 178.9(5) . . . . ?
As2 C13 C18 C17 -176.4(5) . . . . ?
As2 C13 C14 C15 177.1(4) . . . . ?
C19 C24 C23 C22 -0.6(9) . . . . ?
C19 C20 C21 C22 -0.7(10) . . . . ?
C24 C19 C20 C21 0.1(9) . . . . ?
C24 C23 C22 C21 0.0(10) . . . . ?
C1 C6 C5 C4 -0.6(9) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C7 C12 C11 C10 -0.3(10) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C12 C7 C8 C9 -1.6(9) . . . . ?
C12 C11 C10 C9 -0.8(10) . . . . ?
C13 C18 C17 C16 -1.7(9) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C6 C1 C2 C3 -1.1(9) . . . . ?
C6 C5 C4 C3 -0.4(9) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C20 C19 C24 C23 0.5(9) . . . . ?
C20 C21 C22 C23 0.6(10) . . . . ?
C18 C13 C14 C15 -2.2(9) . . . . ?
C18 C17 C16 C15 -0.2(9) . . . . ?
C11 C10 C9 C8 0.7(10) . . . . ?
C14 C13 C18 C17 2.9(9) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C8 C7 C12 C11 1.5(9) . . . . ?

_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_P-AuCuCl_a
_database_code_depnum_ccdc_archive 'CCDC 2064786'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 Au2 Cl4 Cu2 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H48 Au2 Cl8 Cu2 P4'
_chemical_formula_weight         1601.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         Au2Cu2Cl4P4C50H44
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.9269(3)
_cell_length_b                   12.6985(8)
_cell_length_c                   13.1817(8)
_cell_angle_alpha                110.431(6)
_cell_angle_beta                 111.146(5)
_cell_angle_gamma                98.196(4)
_cell_volume                     1382.04(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.4510
_cell_measurement_theta_min      2.8050
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.194
_exptl_absorpt_coefficient_mu    6.588
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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    1.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.0696
-13 4 1 0.1696
13 -1 -2 0.1667
0 9 -17 0.0732
-2 -9 18 0.0134
0 1 -16 0.0515
0 -1 16 0.0206
0 -16 0 0.0130
2 2 14 0.0393
1 7 10 0.0412
0 -14 15 0.0103
0 13 5 0.0493

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 2.0000 -1.0000 0.0032 0.1113 0.0207
-13.2101 4.1607 0.6636 -0.0000 -0.0576 0.9983
13.3276 -1.3866 -2.1504 0.0000 0.2149 -0.9766
-0.0361 9.0698 -17.2482 -0.7560 0.5493 0.3560
-1.6248 -8.7623 17.9213 0.7849 -0.5702 -0.2425
0.1340 0.7339 -15.9877 -0.9435 0.0992 0.3162
-0.1340 -0.7339 15.9877 0.9435 -0.0992 -0.3162
-0.0804 -16.0245 0.2069 -0.5000 -0.8660 0.0000
1.8010 1.9501 13.5265 0.9054 0.0952 -0.4138
1.4310 7.2681 10.1659 0.8667 0.3859 -0.3162
0.0206 -14.2431 15.3279 0.4743 -0.8216 -0.3162
0.2844 12.5568 5.4813 0.7366 0.6633 -0.1322

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 113.00   0.50    4.50    --   30.00  54.00-180.00   50
  2  ω      3.00  37.00   0.50    4.50    --   30.00  54.00 -60.00   68
  3  ω    -64.00 118.00   0.50    4.50    --   30.00  54.00  30.00  364
  4  ω    -69.00  15.00   0.50    4.50    --   30.00  54.00-180.00  168
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0130969000
_diffrn_orient_matrix_UB_12      0.0319187000
_diffrn_orient_matrix_UB_13      0.0605884000
_diffrn_orient_matrix_UB_21      0.0211555000
_diffrn_orient_matrix_UB_22      0.0538919000
_diffrn_orient_matrix_UB_23      -0.0035513000
_diffrn_orient_matrix_UB_31      -0.0765613000
_diffrn_orient_matrix_UB_32      0.0001207000
_diffrn_orient_matrix_UB_33      -0.0204157000
_diffrn_oxdiff_digest_frames     
;
012159d6e4ccdaed76ce37ed5e7a4af153006505ce4
;
_diffrn_oxdiff_digest_hkl        
;
01669eb4fe22f67c5a7ad5679fa3f93097b2b8
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5014
_reflns_number_total             5662
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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         1.933
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.025
_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)+(0.0304P)²+0.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C20(H20), C14(H14), C11(H11), C15(H15), C21(H21), C8(H8), C2(H2),
 C16(H16), C5(H5), C6(H6), C18(H18), C17(H17), C24(H24), C22(H22), C4(H4),
 C10(H10), C9(H9), C23(H23), C3(H3)
;
_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 0.57684(2) 0.62814(2) 0.53136(2) 0.01256(6) Uani 1 1 d . . . . .
Cu1 Cu 0.87735(6) 0.76739(5) 0.64868(5) 0.01857(13) Uani 1 1 d . . . . .
P1 P 0.60909(12) 0.54415(10) 0.35766(10) 0.0120(2) Uani 1 1 d . . . . .
P2 P 0.52049(12) 0.29358(10) 0.33371(10) 0.0118(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82756(13) 0.92722(11) 0.66327(11) 0.0230(2) Uani 1 1 d . . . . .
Cl1 Cl 0.94653(13) 0.61721(11) 0.64868(11) 0.0231(2) Uani 1 1 d . . . . .
Cl4 Cl 0.30454(19) 0.77689(16) 0.21170(16) 0.0511(4) Uani 1 1 d . . . . .
Cl3 Cl 0.2144(2) 0.79538(16) -0.01636(17) 0.0529(4) Uani 1 1 d . . . . .
C12 C 0.2963(5) 0.4981(4) 0.2376(4) 0.0175(9) Uani 1 1 d . . . . .
H12 H 0.298947 0.523156 0.315351 0.021 Uiso 1 1 calc R . . . .
C7 C 0.4301(5) 0.5002(4) 0.2261(4) 0.0145(9) Uani 1 1 d . . . . .
C25 C 0.6641(5) 0.4098(4) 0.3433(4) 0.0129(8) Uani 1 1 d . . . . .
H25A H 0.761270 0.429404 0.413942 0.016 Uiso 1 1 calc R . . . .
H25B H 0.680625 0.379695 0.270067 0.016 Uiso 1 1 calc R . . . .
C19 C 0.3943(5) 0.2082(4) 0.1735(4) 0.0149(9) Uani 1 1 d . . . . .
C20 C 0.2398(5) 0.1938(4) 0.1295(4) 0.0195(10) Uani 1 1 d . . . . .
H20 H 0.199334 0.231181 0.182635 0.023 Uiso 1 1 calc R . . . .
C1 C 0.7463(5) 0.6331(4) 0.3352(4) 0.0149(9) Uani 1 1 d . . . . .
C14 C 0.5796(5) 0.1421(4) 0.4412(4) 0.0180(10) Uani 1 1 d . . . . .
H14 H 0.497954 0.155149 0.460184 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6242(5) 0.1985(4) 0.3782(4) 0.0126(8) Uani 1 1 d . . . . .
C11 C 0.1588(5) 0.4598(4) 0.1365(4) 0.0239(10) Uani 1 1 d . . . . .
H11 H 0.067605 0.457626 0.145140 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6557(5) 0.0672(4) 0.4753(5) 0.0204(10) Uani 1 1 d . . . . .
H15 H 0.626170 0.029611 0.518229 0.024 Uiso 1 1 calc R . . . .
C21 C 0.1444(5) 0.1244(5) 0.0075(4) 0.0242(11) Uani 1 1 d . . . . .
H21 H 0.038444 0.113534 -0.022195 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4256(5) 0.4649(4) 0.1112(4) 0.0200(10) Uani 1 1 d . . . . .
H8 H 0.516447 0.466300 0.102187 0.024 Uiso 1 1 calc R . . . .
C2 C 0.8827(5) 0.6112(4) 0.3446(4) 0.0164(9) Uani 1 1 d . . . . .
H2 H 0.907987 0.550170 0.366224 0.020 Uiso 1 1 calc R . . . .
C16 C 0.7737(5) 0.0472(4) 0.4473(4) 0.0182(9) Uani 1 1 d . . . . .
H16 H 0.824291 -0.004925 0.469919 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8105(6) 0.7904(4) 0.2829(4) 0.0236(11) Uani 1 1 d . . . . .
H5 H 0.786125 0.851881 0.261730 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7099(6) 0.7237(4) 0.3049(4) 0.0217(10) Uani 1 1 d . . . . .
H6 H 0.617525 0.739651 0.299330 0.026 Uiso 1 1 calc R . . . .
C18 C 0.7447(5) 0.1785(4) 0.3519(4) 0.0162(9) Uani 1 1 d . . . . .
H18 H 0.776211 0.216788 0.310222 0.019 Uiso 1 1 calc R . . . .
C17 C 0.8184(5) 0.1037(4) 0.3858(4) 0.0196(10) Uani 1 1 d . . . . .
H17 H 0.900191 0.090450 0.367078 0.024 Uiso 1 1 calc R . . . .
C24 C 0.4519(6) 0.1548(4) 0.0937(4) 0.0233(10) Uani 1 1 d . . . . .
H24 H 0.557804 0.165295 0.122961 0.028 Uiso 1 1 calc R . . . .
C22 C 0.2019(6) 0.0717(4) -0.0702(4) 0.0244(11) Uani 1 1 d . . . . .
H22 H 0.135820 0.024827 -0.153417 0.029 Uiso 1 1 calc R . . . .
C4 C 0.9462(6) 0.7680(4) 0.2915(4) 0.0225(10) Uani 1 1 d . . . . .
H4 H 1.014137 0.813872 0.276240 0.027 Uiso 1 1 calc R . . . .
C10 C 0.1541(5) 0.4247(5) 0.0235(4) 0.0259(11) Uani 1 1 d . . . . .
H10 H 0.059764 0.398400 -0.045656 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2874(6) 0.4278(5) 0.0109(4) 0.0265(11) Uani 1 1 d . . . . .
H9 H 0.283867 0.404448 -0.066976 0.032 Uiso 1 1 calc R . . . .
C23 C 0.3567(6) 0.0866(5) -0.0277(4) 0.0271(11) Uani 1 1 d . . . . .
H23 H 0.396720 0.050240 -0.081591 0.033 Uiso 1 1 calc R . . . .
C3 C 0.9820(5) 0.6785(4) 0.3225(4) 0.0229(10) Uani 1 1 d . . . . .
H3 H 1.074777 0.663060 0.328551 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3113(8) 0.8723(5) 0.1432(6) 0.0482(16) Uani 1 1 d . . . . .
H26A H 0.418492 0.912565 0.167808 0.058 Uiso 1 1 calc R . . . .
H26B H 0.264652 0.933385 0.171499 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.0656(4) 2_666 ?
Au1 Cu1 2.7706(6) . ?
Au1 P1 2.3247(11) . ?
Au1 P2 2.3161(11) 2_666 ?
Cu1 Cl2 2.1172(12) . ?
Cu1 Cl1 2.1172(12) . ?
P1 C7 1.815(4) . ?
P1 C25 1.833(4) . ?
P1 C1 1.818(4) . ?
P2 C25 1.834(4) . ?
P2 C19 1.820(5) . ?
P2 C13 1.810(4) . ?
Cl4 C26 1.752(6) . ?
Cl3 C26 1.773(7) . ?
C12 H12 0.9500 . ?
C12 C7 1.388(6) . ?
C12 C11 1.386(6) . ?
C7 C8 1.402(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19 C20 1.388(6) . ?
C19 C24 1.394(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C1 C2 1.392(6) . ?
C1 C6 1.396(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.410(5) . ?
C14 C15 1.391(6) . ?
C13 C18 1.393(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(6) . ?
C5 C4 1.389(7) . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(7) . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Au1 Au1 133.143(14) . 2_666 ?
P1 Au1 Au1 84.21(3) . 2_666 ?
P1 Au1 Cu1 88.44(3) . . ?
P2 Au1 Au1 93.76(3) 2_666 2_666 ?
P2 Au1 Cu1 104.10(3) 2_666 . ?
P2 Au1 P1 164.21(4) 2_666 . ?
Cl2 Cu1 Au1 95.16(4) . . ?
Cl1 Cu1 Au1 89.61(4) . . ?
Cl1 Cu1 Cl2 174.64(6) . . ?
C7 P1 Au1 109.29(15) . . ?
C7 P1 C25 106.2(2) . . ?
C7 P1 C1 104.98(19) . . ?
C25 P1 Au1 112.44(14) . . ?
C1 P1 Au1 118.51(15) . . ?
C1 P1 C25 104.51(19) . . ?
C25 P2 Au1 110.89(14) . 2_666 ?
C19 P2 Au1 120.23(14) . 2_666 ?
C19 P2 C25 105.48(19) . . ?
C13 P2 Au1 109.13(14) . 2_666 ?
C13 P2 C25 104.09(18) . . ?
C13 P2 C19 105.8(2) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C7 120.5(4) . . ?
C12 C7 P1 120.5(3) . . ?
C12 C7 C8 119.4(4) . . ?
C8 C7 P1 120.0(3) . . ?
P1 C25 P2 112.5(2) . . ?
P1 C25 H25A 109.1 . . ?
P1 C25 H25B 109.1 . . ?
P2 C25 H25A 109.1 . . ?
P2 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C20 C19 P2 120.7(3) . . ?
C20 C19 C24 119.2(4) . . ?
C24 C19 P2 120.1(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C2 C1 P1 121.9(3) . . ?
C2 C1 C6 120.0(4) . . ?
C6 C1 P1 118.1(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C14 C13 P2 118.2(3) . . ?
C18 C13 P2 122.6(3) . . ?
C18 C13 C14 119.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
Cl4 C26 Cl3 111.7(3) . . ?
Cl4 C26 H26A 109.3 . . ?
Cl4 C26 H26B 109.3 . . ?
Cl3 C26 H26A 109.3 . . ?
Cl3 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 -12.1(4) . . . . ?
Au1 P1 C7 C8 169.7(3) . . . . ?
Au1 P1 C25 P2 61.2(2) . . . . ?
Au1 P1 C1 C2 108.8(4) . . . . ?
Au1 P1 C1 C6 -72.7(4) . . . . ?
Au1 P2 C25 P1 -41.6(2) 2_666 . . . ?
Au1 P2 C19 C20 3.1(4) 2_666 . . . ?
Au1 P2 C19 C24 -175.8(3) 2_666 . . . ?
Au1 P2 C13 C14 28.3(4) 2_666 . . . ?
Au1 P2 C13 C18 -152.2(4) 2_666 . . . ?
P1 C7 C8 C9 177.9(4) . . . . ?
P1 C1 C2 C3 177.7(4) . . . . ?
P1 C1 C6 C5 -177.7(4) . . . . ?
P2 C19 C20 C21 -177.5(3) . . . . ?
P2 C19 C24 C23 178.0(4) . . . . ?
P2 C13 C18 C17 -178.8(4) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
C7 P1 C25 P2 -58.3(3) . . . . ?
C7 P1 C1 C2 -128.9(4) . . . . ?
C7 P1 C1 C6 49.6(4) . . . . ?
C7 C12 C11 C10 -0.8(7) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C25 P1 C7 C12 109.4(4) . . . . ?
C25 P1 C7 C8 -68.8(4) . . . . ?
C25 P1 C1 C2 -17.3(4) . . . . ?
C25 P1 C1 C6 161.2(4) . . . . ?
C25 P2 C19 C20 -123.0(4) . . . . ?
C25 P2 C19 C24 58.1(4) . . . . ?
C25 P2 C13 C14 146.8(4) . . . . ?
C25 P2 C13 C18 -33.7(4) . . . . ?
C19 P2 C25 P1 90.1(3) . . . . ?
C19 P2 C13 C14 -102.3(4) . . . . ?
C19 P2 C13 C18 77.2(4) . . . . ?
C19 C20 C21 C22 -1.1(7) . . . . ?
C19 C24 C23 C22 0.2(7) . . . . ?
C20 C19 C24 C23 -1.0(7) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C1 P1 C7 C12 -140.2(4) . . . . ?
C1 P1 C7 C8 41.6(4) . . . . ?
C1 P1 C25 P2 -169.0(2) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C14 C13 C18 C17 0.7(7) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C13 P2 C25 P1 -158.8(2) . . . . ?
C13 P2 C19 C20 127.1(4) . . . . ?
C13 P2 C19 C24 -51.8(4) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C13 C18 C17 C16 -0.2(7) . . . . ?
C11 C12 C7 P1 -177.2(4) . . . . ?
C11 C12 C7 C8 1.0(7) . . . . ?
C11 C10 C9 C8 0.7(8) . . . . ?
C15 C14 C13 P2 179.2(4) . . . . ?
C15 C14 C13 C18 -0.3(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C24 C19 C20 C21 1.4(7) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.138
_oxdiff_exptl_absorpt_empirical_full_min 0.938
####################################################################### 
# 
# 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_P-AuCuCl_b
_database_code_depnum_ccdc_archive 'CCDC 2064784'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 Au2 Cl4 Cu2 P4, C H2 Cl2'
_chemical_formula_sum            'C51 H46 Au2 Cl6 Cu2 P4'
_chemical_formula_weight         1516.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         Au2Cu2Cl4P4C50H44
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.0857(16)
_cell_length_b                   9.8217(4)
_cell_length_c                   26.0584(19)
_cell_angle_alpha                90
_cell_angle_beta                 116.602(9)
_cell_angle_gamma                90
_cell_volume                     5511.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.3220
_cell_measurement_theta_min      3.1130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.508
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.1167
1 0 -2 0.0466
-1 0 2 0.0466
-1 -2 -1 0.1788
1 2 1 0.1129
2 0 -1 0.0408
-2 0 1 0.0598
1 0 2 0.0326
-1 0 -2 0.0488

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9932 1.0013 0.0040 0.0077 -0.0300 -0.0731
1.0091 -0.0017 -1.9994 -0.0204 0.0452 -0.0232
-1.0091 0.0017 1.9994 0.0204 -0.0452 0.0232
-0.9832 -2.0026 -1.0035 -0.0391 0.0755 0.1287
0.9832 2.0026 1.0035 0.0391 -0.0755 -0.1287
2.0005 0.0017 -0.9871 -0.0510 0.0012 -0.0294
-2.0005 -0.0017 0.9871 0.0510 -0.0012 0.0294
0.9855 0.0052 2.0162 -0.0341 -0.0737 -0.0006
-0.9855 -0.0052 -2.0162 0.0341 0.0737 0.0006

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10191
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.998
_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    -64.00 118.00   0.50    6.50    --   30.00  54.00  30.00  364
  2  ω     66.00  94.00   0.50    6.50    --   30.00  54.00 -60.00   56
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0273378000
_diffrn_orient_matrix_UB_12      0.0347770000
_diffrn_orient_matrix_UB_13      -0.0036316000
_diffrn_orient_matrix_UB_21      -0.0140338000
_diffrn_orient_matrix_UB_22      -0.0159428000
_diffrn_orient_matrix_UB_23      -0.0296648000
_diffrn_orient_matrix_UB_31      -0.0118615000
_diffrn_orient_matrix_UB_32      -0.0612766000
_diffrn_orient_matrix_UB_33      0.0056802000
_diffrn_oxdiff_digest_frames     
;
01385ba15370b8c8d700b43e56bef15d3e00420411e
;
_diffrn_oxdiff_digest_hkl        
;
01ad634c2b1bd3e894d16120c9a08f0344b9cf
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4620
_reflns_number_total             5640
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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         1.413
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.050
_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)+(0.0302P)²+14.0162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C26, Cl4, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C26(0.5) H26A(0.5) H26B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C14(H14), C20(H20), C9(H9), C15(H15), C18(H18), C6(H6),
 C4(H4), C12(H12), C3(H3), C24(H24), C11(H11), C5(H5), C17(H17), C16(H16),
 C10(H10), C21(H21), C22(H22), C23(H23)
;
_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 0.27008(2) 0.29291(2) 0.56275(2) 0.01522(7) Uani 1 1 d . . . . .
Cu1 Cu 0.32810(3) 0.51054(7) 0.63791(3) 0.02349(16) Uani 1 1 d . . . . .
P2 P 0.16352(6) 0.38953(14) 0.39812(6) 0.0153(3) Uani 1 1 d . . . . .
P1 P 0.18227(6) 0.42941(13) 0.52029(6) 0.0147(3) Uani 1 1 d . . . . .
Cl2 Cl 0.33223(7) 0.59778(15) 0.56535(6) 0.0301(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32955(7) 0.43477(15) 0.71411(7) 0.0310(3) Uani 1 1 d . . . . .
C25 C 0.1743(2) 0.5123(5) 0.4548(2) 0.0159(11) Uani 1 1 d . . . . .
H25A H 0.211917 0.567364 0.463498 0.019 Uiso 1 1 calc R . . . .
H25B H 0.138287 0.574903 0.440892 0.019 Uiso 1 1 calc R . . . .
C8 C 0.1173(2) 0.1853(6) 0.4992(2) 0.0234(12) Uani 1 1 d . . . . .
H8 H 0.156717 0.142615 0.512874 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1134(2) 0.3267(5) 0.4986(2) 0.0169(11) Uani 1 1 d . . . . .
C19 C 0.0802(2) 0.3607(6) 0.3596(2) 0.0220(12) Uani 1 1 d . . . . .
C13 C 0.1856(2) 0.4796(5) 0.3496(2) 0.0173(11) Uani 1 1 d . . . . .
C2 C 0.1744(2) 0.7002(5) 0.5520(2) 0.0212(12) Uani 1 1 d . . . . .
H2 H 0.181287 0.727720 0.520371 0.025 Uiso 1 1 calc R . . . .
C1 C 0.1731(2) 0.5625(5) 0.5637(2) 0.0164(11) Uani 1 1 d . . . . .
C14 C 0.2189(2) 0.4115(5) 0.3257(2) 0.0199(12) Uani 1 1 d . . . . .
H14 H 0.231621 0.320061 0.336456 0.024 Uiso 1 1 calc R . . . .
C20 C 0.0568(3) 0.2294(7) 0.3489(3) 0.0364(16) Uani 1 1 d . . . . .
H20 H 0.084154 0.154133 0.363603 0.044 Uiso 1 1 calc R . . . .
C9 C 0.0637(3) 0.1055(6) 0.4801(3) 0.0278(13) Uani 1 1 d . . . . .
H9 H 0.066889 0.009089 0.480445 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2337(3) 0.4765(6) 0.2863(2) 0.0230(12) Uani 1 1 d . . . . .
H15 H 0.256469 0.429496 0.270070 0.028 Uiso 1 1 calc R . . . .
C18 C 0.1679(3) 0.6169(5) 0.3345(2) 0.0233(12) Uani 1 1 d . . . . .
H18 H 0.146604 0.665631 0.351819 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1643(3) 0.5244(6) 0.6111(2) 0.0246(13) Uani 1 1 d . . . . .
H6 H 0.164996 0.430701 0.620333 0.030 Uiso 1 1 calc R . . . .
C4 C 0.1557(3) 0.7575(6) 0.6330(2) 0.0271(14) Uani 1 1 d . . . . .
H4 H 0.149920 0.824070 0.656626 0.033 Uiso 1 1 calc R . . . .
C12 C 0.0547(3) 0.3864(6) 0.4788(2) 0.0251(13) Uani 1 1 d . . . . .
H12 H 0.051155 0.482715 0.478492 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1656(3) 0.7976(6) 0.5862(2) 0.0253(13) Uani 1 1 d . . . . .
H3 H 0.166220 0.891534 0.577825 0.030 Uiso 1 1 calc R . . . .
C24 C 0.0395(3) 0.4711(7) 0.3372(3) 0.0333(15) Uani 1 1 d . . . . .
H24 H 0.054998 0.561691 0.343996 0.040 Uiso 1 1 calc R . . . .
C11 C 0.0019(3) 0.3074(6) 0.4597(3) 0.0288(14) Uani 1 1 d . . . . .
H11 H -0.037684 0.349446 0.445859 0.035 Uiso 1 1 calc R . . . .
C5 C 0.1545(3) 0.6210(6) 0.6448(2) 0.0267(13) Uani 1 1 d . . . . .
H5 H 0.147004 0.593237 0.676014 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1822(3) 0.6796(6) 0.2938(3) 0.0300(14) Uani 1 1 d . . . . .
H17 H 0.169103 0.770442 0.282112 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2152(3) 0.6106(6) 0.2704(2) 0.0260(13) Uani 1 1 d . . . . .
H16 H 0.225343 0.654699 0.243272 0.031 Uiso 1 1 calc R . . . .
C10 C 0.0066(3) 0.1661(7) 0.4607(3) 0.0307(14) Uani 1 1 d . . . . .
H10 H -0.029710 0.111595 0.447955 0.037 Uiso 1 1 calc R . . . .
C21 C -0.0061(3) 0.2072(9) 0.3170(3) 0.050(2) Uani 1 1 d . . . . .
H21 H -0.021882 0.116857 0.310527 0.060 Uiso 1 1 calc R . . . .
C22 C -0.0463(3) 0.3164(10) 0.2942(3) 0.049(2) Uani 1 1 d . . . . .
H22 H -0.089398 0.300864 0.271358 0.059 Uiso 1 1 calc R . . . .
C23 C -0.0235(3) 0.4469(9) 0.3050(3) 0.047(2) Uani 1 1 d . . . . .
H23 H -0.051263 0.521583 0.290126 0.056 Uiso 1 1 calc R . . . .
Cl3 Cl 0.0231(2) 0.7723(5) 0.4084(2) 0.0730(13) Uani 0.5 1 d . U P . .
Cl4 Cl -0.1043(2) 0.8457(5) 0.3547(2) 0.0795(14) Uani 0.5 1 d . U P . .
C26 C -0.0478(8) 0.7521(18) 0.3847(6) 0.063(5) Uani 0.5 1 d . U P . .
H26A H -0.056918 0.674439 0.357948 0.075 Uiso 0.5 1 calc R . P . .
H26B H -0.052578 0.716002 0.417986 0.075 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.0834(5) 7_556 ?
Au1 Cu1 2.8119(7) . ?
Au1 P2 2.3125(13) 7_556 ?
Au1 P1 2.3235(13) . ?
Cu1 Cl2 2.1182(16) . ?
Cu1 Cl1 2.1063(17) . ?
P2 C25 1.833(5) . ?
P2 C19 1.819(5) . ?
P2 C13 1.806(5) . ?
P1 C25 1.822(5) . ?
P1 C7 1.802(5) . ?
P1 C1 1.806(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C7 1.392(7) . ?
C8 C9 1.396(8) . ?
C7 C12 1.399(7) . ?
C19 C20 1.385(9) . ?
C19 C24 1.401(8) . ?
C13 C14 1.388(7) . ?
C13 C18 1.416(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(7) . ?
C2 C3 1.387(7) . ?
C1 C6 1.393(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.398(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.382(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.400(8) . ?
C4 C5 1.378(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(8) . ?
C3 H3 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.388(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(8) . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.375(8) . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.387(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(11) . ?
C23 H23 0.9500 . ?
Cl3 C26 1.547(19) . ?
Cl4 C26 1.534(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Au1 Au1 140.224(18) . 7_556 ?
P2 Au1 Au1 94.73(3) 7_556 7_556 ?
P2 Au1 Cu1 104.59(4) 7_556 . ?
P2 Au1 P1 163.61(5) 7_556 . ?
P1 Au1 Au1 82.32(3) . 7_556 ?
P1 Au1 Cu1 87.45(4) . . ?
Cl2 Cu1 Au1 83.87(5) . . ?
Cl1 Cu1 Au1 100.45(5) . . ?
Cl1 Cu1 Cl2 175.44(7) . . ?
C25 P2 Au1 109.51(17) . 7_556 ?
C19 P2 Au1 119.8(2) . 7_556 ?
C19 P2 C25 105.7(2) . . ?
C13 P2 Au1 109.01(17) . 7_556 ?
C13 P2 C25 105.2(2) . . ?
C13 P2 C19 106.7(2) . . ?
C25 P1 Au1 113.30(17) . . ?
C7 P1 Au1 109.88(17) . . ?
C7 P1 C25 105.1(2) . . ?
C7 P1 C1 104.4(2) . . ?
C1 P1 Au1 117.36(17) . . ?
C1 P1 C25 105.8(2) . . ?
P2 C25 H25A 109.2 . . ?
P2 C25 H25B 109.2 . . ?
P1 C25 P2 112.2(3) . . ?
P1 C25 H25A 109.2 . . ?
P1 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C7 P1 120.6(4) . . ?
C8 C7 C12 118.2(5) . . ?
C12 C7 P1 121.2(4) . . ?
C20 C19 P2 120.4(5) . . ?
C20 C19 C24 119.4(5) . . ?
C24 C19 P2 120.1(5) . . ?
C14 C13 P2 119.2(4) . . ?
C14 C13 C18 119.8(5) . . ?
C18 C13 P2 121.0(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C3 C2 C1 120.3(5) . . ?
C2 C1 P1 123.0(4) . . ?
C2 C1 C6 118.9(5) . . ?
C6 C1 P1 118.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C13 C18 H18 120.5 . . ?
C17 C18 C13 119.0(5) . . ?
C17 C18 H18 120.5 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 H6 119.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(7) . . ?
C23 C24 H24 120.3 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
Cl3 C26 H26A 103.7 . . ?
Cl3 C26 H26B 103.7 . . ?
Cl4 C26 Cl3 134.0(14) . . ?
Cl4 C26 H26A 103.7 . . ?
Cl4 C26 H26B 103.7 . . ?
H26A C26 H26B 105.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P2 C25 P1 -42.1(3) 7_556 . . . ?
Au1 P2 C19 C20 -6.1(5) 7_556 . . . ?
Au1 P2 C19 C24 178.1(4) 7_556 . . . ?
Au1 P2 C13 C14 23.1(4) 7_556 . . . ?
Au1 P2 C13 C18 -158.8(4) 7_556 . . . ?
Au1 P1 C25 P2 63.8(3) . . . . ?
Au1 P1 C7 C8 -10.7(5) . . . . ?
Au1 P1 C7 C12 171.5(4) . . . . ?
Au1 P1 C1 C2 114.7(4) . . . . ?
Au1 P1 C1 C6 -65.4(4) . . . . ?
P2 C19 C20 C21 -176.5(5) . . . . ?
P2 C19 C24 C23 176.2(5) . . . . ?
P2 C13 C14 C15 176.8(4) . . . . ?
P2 C13 C18 C17 -175.5(4) . . . . ?
P1 C7 C12 C11 177.0(5) . . . . ?
P1 C1 C6 C5 -177.4(4) . . . . ?
C25 P2 C19 C20 -130.2(5) . . . . ?
C25 P2 C19 C24 54.0(5) . . . . ?
C25 P2 C13 C14 140.4(4) . . . . ?
C25 P2 C13 C18 -41.4(5) . . . . ?
C25 P1 C7 C8 111.5(5) . . . . ?
C25 P1 C7 C12 -66.3(5) . . . . ?
C25 P1 C1 C2 -12.9(5) . . . . ?
C25 P1 C1 C6 167.0(4) . . . . ?
C8 C7 C12 C11 -0.9(8) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C7 P1 C25 P2 -56.1(3) . . . . ?
C7 P1 C1 C2 -123.5(4) . . . . ?
C7 P1 C1 C6 56.4(5) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C7 C12 C11 C10 0.9(9) . . . . ?
C19 P2 C25 P1 88.3(3) . . . . ?
C19 P2 C13 C14 -107.6(4) . . . . ?
C19 P2 C13 C18 70.5(5) . . . . ?
C19 C20 C21 C22 1.4(10) . . . . ?
C19 C24 C23 C22 -0.8(10) . . . . ?
C13 P2 C25 P1 -159.1(3) . . . . ?
C13 P2 C19 C20 118.2(5) . . . . ?
C13 P2 C19 C24 -57.5(5) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C13 C18 C17 C16 -2.5(9) . . . . ?
C2 C1 C6 C5 2.5(8) . . . . ?
C1 P1 C25 P2 -166.2(3) . . . . ?
C1 P1 C7 C8 -137.4(4) . . . . ?
C1 P1 C7 C12 44.8(5) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C1 C6 C5 C4 -2.4(8) . . . . ?
C14 C13 C18 C17 2.6(8) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C20 C19 C24 C23 0.3(9) . . . . ?
C20 C21 C22 C23 -1.8(11) . . . . ?
C9 C8 C7 P1 -177.2(4) . . . . ?
C9 C8 C7 C12 0.7(8) . . . . ?
C18 C13 C14 C15 -1.4(8) . . . . ?
C18 C17 C16 C15 1.2(9) . . . . ?
C12 C11 C10 C9 -0.7(9) . . . . ?
C3 C2 C1 P1 178.5(4) . . . . ?
C3 C2 C1 C6 -1.4(8) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C24 C19 C20 C21 -0.6(9) . . . . ?
C5 C4 C3 C2 -0.3(8) . . . . ?
C21 C22 C23 C24 1.5(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.155 0.250 81.7 16.1 ?
2 0.000 0.155 0.750 81.7 16.2 ?
3 0.500 0.345 0.250 81.7 16.1 ?
4 0.500 0.655 0.750 81.7 16.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.898
####################################################################### 
# 
# 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_As-AuCuCl_c
_database_code_depnum_ccdc_archive 'CCDC 2064782'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 As4 Au2 Cl4 Cu2'
_chemical_formula_sum            'C50 H44 As4 Au2 Cl4 Cu2'
_chemical_formula_weight         1607.34
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.036(4)
_cell_length_b                   15.6209(18)
_cell_length_c                   16.343(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.380(6)
_cell_angle_gamma                90
_cell_volume                     5124.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4514
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      54.971
_cell_measurement_theta_min      6.133
_shelx_estimated_absorpt_T_max   0.257
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    9.333
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6673
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS(Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and methanol by solvent layering.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26763
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.067
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB mini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3803
_reflns_number_total             5856
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+13.5666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C24B-C19B \\sim C24A-C19A
 with sigma of 0.02
 C24B-C23B \\sim C24A-C23A
 with sigma of 0.02
 C19B-C20B \\sim C19A-C20A
 with sigma of 0.02
 As2-C19B \\sim As2-C19A
 with sigma of 0.02
 C19B-C21B \\sim C19A-C21A
 with sigma of 0.04
 C20B-C21B \\sim C20A-C21A
 with sigma of 0.02
 C21B-C22B \\sim C21A-C22A
 with sigma of 0.02
 C21B-C23B \\sim C21A-C23A
 with sigma of 0.04
 C19B-C23B \\sim C19A-C23A
 with sigma of 0.04
 C22B-C23B \\sim C22A-C23A
 with sigma of 0.02
 C20B-C22B \\sim C20A-C22A
 with sigma of 0.04
 As2-C24B \\sim As2-C24A
 with sigma of 0.04
 As2-C20B \\sim As2-C20A
 with sigma of 0.04
 C24B-C20B \\sim C24A-C20A
 with sigma of 0.04
 C24B-C22B \\sim C24A-C22A
 with sigma of 0.04
3. Restrained planarity
 C20A, C19A, C24A, C23A, C22A, C21A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C20B \\sim C20A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Rigid body (RIGU) restrains
 C19B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19B, C24B, C23B, C22B, C21B, C20B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11A, C9A, C8A, C10A, C12A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7B, C8B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24B, C19B, C22B, C20B, C23B, C21B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19A, C20A, C23A, C21A, C24A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=
 Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(1)
 Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(2)
 Sof(C24B)=Sof(H24B)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
7.b Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2),
 C24B(H24B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C8A(H8A), C9A(H9A),
  C10A(H10A), C11A(H11A), C12A(H12A), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C24A(H24A)
7.c Fitted hexagon refined as free rotating group:
 C7B(C8B,C9B,C10B,C11B,C12B), C13(C14,C15,C16,C17,C18), C24B(C19B,C20B,C21B,
 C22B,C23B), C7A(C8A,C9A,C10A,C11A,C12A), C19A(C20A,C21A,C22A,C23A,C24A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.19705(2) 0.70308(2) 0.02407(2) 0.06647(14) Uani 1 1 d . . . . .
As1 As 0.16810(4) 0.62828(5) -0.11578(5) 0.0600(2) Uani 1 1 d . . . . .
As2 As 0.20780(5) 0.79779(5) 0.14555(6) 0.0644(2) Uani 1 1 d D . . . .
Cu1 Cu 0.23438(9) 0.53531(8) 0.09799(9) 0.1043(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1531(2) 0.5466(2) 0.1307(2) 0.1299(12) Uani 1 1 d . . . . .
Cl1 Cl 0.3204(2) 0.5164(2) 0.0782(2) 0.1297(11) Uani 1 1 d . . . . .
C7B C 0.112(2) 0.690(3) -0.228(2) 0.070(11) Uani 0.34(6) 1 d . U P A 2
C8B C 0.0967(19) 0.648(3) -0.309(3) 0.070(9) Uani 0.34(6) 1 d G U P A 2
H8B H 0.113722 0.593156 -0.308928 0.084 Uiso 0.34(6) 1 calc R . P A 2
C9B C 0.0560(18) 0.686(4) -0.390(2) 0.103(13) Uani 0.34(6) 1 d G U P A 2
H9B H 0.045878 0.657679 -0.443672 0.123 Uiso 0.34(6) 1 calc R . P A 2
C10B C 0.0305(17) 0.768(4) -0.390(3) 0.107(16) Uani 0.34(6) 1 d G U P A 2
H10B H 0.003325 0.793544 -0.443771 0.128 Uiso 0.34(6) 1 calc R . P A 2
C11B C 0.046(3) 0.810(4) -0.309(4) 0.114(18) Uani 0.34(6) 1 d G U P A 2
H11B H 0.028614 0.864886 -0.309124 0.137 Uiso 0.34(6) 1 calc R . P A 2
C12B C 0.086(3) 0.772(3) -0.228(3) 0.095(13) Uani 0.34(6) 1 d G U P A 2
H12B H 0.096458 0.800364 -0.174378 0.114 Uiso 0.34(6) 1 calc R . P A 2
C13 C 0.2490(4) 0.7606(4) 0.2670(3) 0.074(2) Uani 1 1 d . . . . .
C14 C 0.2519(4) 0.8159(4) 0.3352(5) 0.112(4) Uani 1 1 d G . . . .
H14 H 0.232175 0.869667 0.321070 0.135 Uiso 1 1 calc R . . . .
C15 C 0.2844(5) 0.7908(6) 0.4244(4) 0.144(6) Uani 1 1 d G . . . .
H15 H 0.286365 0.827795 0.470062 0.173 Uiso 1 1 calc R . . . .
C16 C 0.3139(4) 0.7105(6) 0.4455(4) 0.115(4) Uani 1 1 d G . . . .
H16 H 0.335622 0.693682 0.505216 0.138 Uiso 1 1 calc R . . . .
C17 C 0.3109(4) 0.6552(5) 0.3773(6) 0.113(4) Uani 1 1 d G . . . .
H17 H 0.330690 0.601440 0.391377 0.135 Uiso 1 1 calc R . . . .
C18 C 0.2785(4) 0.6803(4) 0.2880(5) 0.095(3) Uani 1 1 d G . . . .
H18 H 0.276500 0.643311 0.242384 0.114 Uiso 1 1 calc R . . . .
C1 C 0.1209(4) 0.5224(5) -0.1262(5) 0.0622(19) Uani 1 1 d . . . . .
C6 C 0.1432(5) 0.4473(6) -0.1464(7) 0.091(3) Uani 1 1 d . . . . .
H6 H 0.181453 0.446298 -0.157156 0.110 Uiso 1 1 calc R . . . .
C5 C 0.1080(8) 0.3720(7) -0.1508(9) 0.118(4) Uani 1 1 d . . . . .
H5 H 0.123058 0.320102 -0.163270 0.141 Uiso 1 1 calc R . . . .
C4 C 0.0511(9) 0.3751(11) -0.1367(9) 0.135(6) Uani 1 1 d . . . . .
H4 H 0.026972 0.325341 -0.140481 0.162 Uiso 1 1 calc R . . . .
C3 C 0.0302(7) 0.4494(11) -0.1174(10) 0.128(5) Uani 1 1 d . . . . .
H3 H -0.008799 0.450922 -0.108312 0.154 Uiso 1 1 calc R . . . .
C2 C 0.0650(5) 0.5233(7) -0.1109(8) 0.098(3) Uani 1 1 d . . . . .
H2 H 0.050267 0.574328 -0.095869 0.117 Uiso 1 1 calc R . . . .
C25 C 0.2429(4) 0.6002(5) -0.1436(6) 0.0636(19) Uani 1 1 d . . . . .
H25A H 0.226907 0.572234 -0.201760 0.076 Uiso 1 1 calc R . . . .
H25B H 0.272088 0.560638 -0.098976 0.076 Uiso 1 1 calc R . . . .
C24B C 0.0698(6) 0.7969(8) 0.0963(9) 0.084(5) Uani 0.509(11) 1 d D U P B 3
H24B H 0.071624 0.747607 0.065523 0.101 Uiso 0.509(11) 1 calc R . P B 3
C19B C 0.1280(5) 0.8413(8) 0.1469(11) 0.060(5) Uani 0.509(11) 1 d DG U P B 3
C20B C 0.1252(6) 0.9150(9) 0.1929(12) 0.121(9) Uani 0.509(11) 1 d DG U P B 3
H20B H 0.164156 0.944735 0.226750 0.145 Uiso 0.509(11) 1 calc R . P B 3
C21B C 0.0644(7) 0.9443(9) 0.1885(12) 0.132(10) Uani 0.509(11) 1 d DG U P B 3
H21B H 0.062571 0.993561 0.219286 0.159 Uiso 0.509(11) 1 calc R . P B 3
C22B C 0.0062(5) 0.8998(11) 0.1379(12) 0.102(7) Uani 0.509(11) 1 d DG U P B 3
H22B H -0.034488 0.919410 0.134940 0.123 Uiso 0.509(11) 1 calc R . P B 3
C23B C 0.0089(5) 0.8262(10) 0.0919(10) 0.100(7) Uani 0.509(11) 1 d DG U P B 3
H23B H -0.029963 0.796434 0.058059 0.120 Uiso 0.509(11) 1 calc R . P B 3
C7A C 0.1126(10) 0.6966(13) -0.2109(14) 0.078(6) Uani 0.66(6) 1 d . U P A 1
C8A C 0.0818(13) 0.6652(11) -0.2980(15) 0.096(7) Uani 0.66(6) 1 d G U P A 1
H8A H 0.085321 0.607463 -0.309249 0.115 Uiso 0.66(6) 1 calc R . P A 1
C9A C 0.0459(11) 0.7201(17) -0.3683(15) 0.105(7) Uani 0.66(6) 1 d G U P A 1
H9A H 0.025292 0.699041 -0.426653 0.126 Uiso 0.66(6) 1 calc R . P A 1
C10A C 0.0407(11) 0.8064(17) -0.352(2) 0.124(9) Uani 0.66(6) 1 d G U P A 1
H10A H 0.016612 0.843089 -0.398603 0.149 Uiso 0.66(6) 1 calc R . P A 1
C11A C 0.0714(15) 0.8378(12) -0.264(2) 0.119(8) Uani 0.66(6) 1 d G U P A 1
H11A H 0.067960 0.895560 -0.253149 0.142 Uiso 0.66(6) 1 calc R . P A 1
C12A C 0.1074(13) 0.7829(14) -0.1941(17) 0.095(6) Uani 0.66(6) 1 d G U P A 1
H12A H 0.127988 0.803983 -0.135744 0.114 Uiso 0.66(6) 1 calc R . P A 1
C19A C 0.1205(5) 0.8468(8) 0.1240(11) 0.062(5) Uani 0.491(11) 1 d D U P B 4
C20A C 0.0938(7) 0.9178(8) 0.0697(11) 0.088(6) Uani 0.491(11) 1 d DG U P B 4
H20A H 0.116566 0.942812 0.038934 0.105 Uiso 0.491(11) 1 calc R . P B 4
C21A C 0.0331(7) 0.9513(9) 0.0612(11) 0.105(7) Uani 0.491(11) 1 d DG U P B 4
H21A H 0.015213 0.998800 0.024872 0.127 Uiso 0.491(11) 1 calc R . P B 4
C22A C -0.0010(6) 0.9139(12) 0.1072(13) 0.121(9) Uani 0.491(11) 1 d DG U P B 4
H22A H -0.041593 0.936365 0.101529 0.145 Uiso 0.491(11) 1 calc R . P B 4
C23A C 0.0257(8) 0.8430(12) 0.1615(13) 0.130(10) Uani 0.491(11) 1 d DG U P B 4
H23A H 0.002955 0.817940 0.192247 0.156 Uiso 0.491(11) 1 calc R . P B 4
C24A C 0.0865(8) 0.8094(10) 0.1699(12) 0.125(10) Uani 0.491(11) 1 d DG U P B 4
H24A H 0.104309 0.761951 0.206311 0.150 Uiso 0.491(11) 1 calc R . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.1193(7) 7_565 ?
Au1 As1 2.4067(9) . ?
Au1 As2 2.4080(9) . ?
Au1 Cu1 2.8607(14) . ?
As1 C7B 1.99(2) . ?
As1 C1 1.923(8) . ?
As1 C25 1.932(8) . ?
As1 C7A 1.866(14) . ?
As2 C13 1.900(5) . ?
As2 C25 1.937(8) 7_565 ?
As2 C19B 1.895(8) . ?
As2 C19A 1.963(9) . ?
Cu1 Cl2 2.078(4) . ?
Cu1 Cl1 2.072(4) . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C1 C6 1.364(13) . ?
C1 C2 1.357(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.395(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.33(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.365(16) . ?
C2 H2 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24B H24B 0.9300 . ?
C24B C19B 1.3900 . ?
C24B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A H21A 1.58(3) 5_575 ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Au1 Au1 85.49(2) . 7_565 ?
As1 Au1 As2 168.12(3) . . ?
As1 Au1 Cu1 82.74(3) . . ?
As2 Au1 Au1 95.16(3) . 7_565 ?
As2 Au1 Cu1 107.54(4) . . ?
Cu1 Au1 Au1 114.98(4) . 7_565 ?
C7B As1 Au1 117.4(13) . . ?
C1 As1 Au1 115.1(2) . . ?
C1 As1 C7B 103.2(15) . . ?
C1 As1 C25 105.4(4) . . ?
C25 As1 Au1 114.6(2) . . ?
C25 As1 C7B 99.2(13) . . ?
C7A As1 Au1 109.8(7) . . ?
C7A As1 C1 105.9(8) . . ?
C7A As1 C25 105.3(8) . . ?
C13 As2 Au1 121.0(2) . . ?
C13 As2 C25 103.8(3) . 7_565 ?
C13 As2 C19A 108.4(5) . . ?
C25 As2 Au1 110.9(2) 7_565 . ?
C25 As2 C19A 101.0(5) 7_565 . ?
C19B As2 Au1 117.0(4) . . ?
C19B As2 C13 98.2(5) . . ?
C19B As2 C25 103.6(5) . 7_565 ?
C19A As2 Au1 109.7(5) . . ?
Cl2 Cu1 Au1 84.42(12) . . ?
Cl1 Cu1 Au1 100.76(11) . . ?
Cl1 Cu1 Cl2 173.74(16) . . ?
C8B C7B As1 117.1(17) . . ?
C8B C7B C12B 120.0 . . ?
C12B C7B As1 122.9(17) . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C14 C13 As2 119.5(4) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 As2 120.5(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C6 C1 As1 121.8(7) . . ?
C2 C1 As1 118.3(7) . . ?
C2 C1 C6 119.9(9) . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.4(11) . . ?
C5 C6 H6 120.3 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(13) . . ?
C4 C5 H5 120.3 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(12) . . ?
C3 C4 H4 119.9 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.1(14) . . ?
C2 C3 H3 119.5 . . ?
C1 C2 C3 120.1(12) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
As1 C25 As2 110.8(4) . 7_565 ?
As1 C25 H25A 109.5 . . ?
As1 C25 H25B 109.5 . . ?
As2 C25 H25A 109.5 7_565 . ?
As2 C25 H25B 109.5 7_565 . ?
H25A C25 H25B 108.1 . . ?
C19B C24B H24B 120.0 . . ?
C19B C24B C23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C19B As2 116.5(7) . . ?
C20B C19B As2 123.4(7) . . ?
C20B C19B C24B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C8A C7A As1 121.7(13) . . ?
C8A C7A C12A 120.0 . . ?
C12A C7A As1 118.0(13) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C20A C19A As2 123.4(8) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A As2 116.5(8) . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 As1 C7A C8A -172.0(11) . . . . ?
Au1 As1 C7A C12A 13.9(15) . . . . ?
Au1 As2 C19B C24B 19.3(11) . . . . ?
Au1 As2 C19B C20B -158.9(7) . . . . ?
As1 C7B C8B C9B 178(3) . . . . ?
As1 C7B C12B C11B -178(3) . . . . ?
As1 C1 C6 C5 178.3(8) . . . . ?
As1 C1 C2 C3 -179.9(10) . . . . ?
As1 C7A C8A C9A -174.1(18) . . . . ?
As1 C7A C12A C11A 174.3(17) . . . . ?
As2 C13 C14 C15 -177.3(5) . . . . ?
As2 C13 C18 C17 177.2(5) . . . . ?
As2 C19B C20B C21B 178.1(12) . . . . ?
As2 C19A C20A C21A -176.8(12) . . . . ?
As2 C19A C24A C23A 177.0(11) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C13 As2 C19B C24B -111.9(9) . . . . ?
C13 As2 C19B C20B 70.0(9) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C1 As1 C7A C8A -47.2(13) . . . . ?
C1 As1 C7A C12A 138.6(12) . . . . ?
C1 C6 C5 C4 1.4(18) . . . . ?
C6 C1 C2 C3 -1.3(17) . . . . ?
C6 C5 C4 C3 -1(2) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C4 C3 C2 C1 2(2) . . . . ?
C2 C1 C6 C5 -0.2(15) . . . . ?
C25 As1 C7A C8A 64.2(13) . . . . ?
C25 As1 C7A C12A -110.0(13) . . . . ?
C25 As2 C19B C24B 141.7(8) 7_565 . . . ?
C25 As2 C19B C20B -36.5(9) 7_565 . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C19B C24B C23B C22B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C23B C24B C19B As2 -178.2(11) . . . . ?
C23B C24B C19B C20B 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?

_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a glass fibre.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_As-AuCuCl_b
_database_code_depnum_ccdc_archive 'CCDC 2064785'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 As4 Au2 Cl4 Cu2, 1.27(C H2 Cl2)'
_chemical_formula_sum            'C51.27 H46.55 As4 Au2 Cl6.55 Cu2'
_chemical_formula_weight         1715.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         Au2As4Cu2Cl4C50H44
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.4022(13)
_cell_length_b                   9.8331(4)
_cell_length_c                   26.3594(15)
_cell_angle_alpha                90
_cell_angle_beta                 116.103(7)
_cell_angle_gamma                90
_cell_volume                     5679.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      31.0200
_cell_measurement_theta_min      3.0690
_shelx_estimated_absorpt_T_max   0.453
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    8.542
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3254
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 12 -16 0.1351
-6 -13 16 0.1162
-34 0 18 0.0456
34 -2 -15 0.0594
12 12 -19 0.1300
32 -1 -27 0.0457
-32 -1 28 0.0562
18 0 -37 0.0526
-18 0 37 0.0556
-8 13 0 0.1433
-17 0 -21 0.0629
17 0 21 0.0496

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
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
8.0407 12.4565 -16.2277 0.0000 0.2652 0.9642
-5.6873 -12.5661 15.6786 -0.0000 -0.1961 -0.9806
-34.3721 -0.1607 17.7597 0.2079 -0.9781 -0.0000
34.0642 -1.9027 -15.2582 -0.2051 0.9648 -0.1644
12.0134 11.6794 -19.4117 -0.0781 0.3675 0.9267
32.1873 -0.7775 -26.9563 -0.4987 0.8638 0.0712
-31.6778 -0.5293 28.0357 0.4924 -0.8528 -0.1738
17.5441 0.3009 -37.0455 -0.8482 0.3776 0.3714
-17.7152 -0.0099 37.0370 0.8554 -0.3808 -0.3511
-7.9157 13.3851 -0.2997 0.3321 -0.1479 0.9316
-17.2868 -0.3050 -20.6124 -0.6926 -0.6236 0.3624
17.0837 -0.1565 20.8294 0.6831 0.6150 -0.3939

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -13.00   0.50    4.50    --   30.00  54.00  30.00   50
  2  ω     26.00  52.00   0.50    4.50    --   30.00  54.00-120.00   52
  3  ω    -74.00 109.00   0.50    4.50    --   30.00  54.00 -30.00  366
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0076355000
_diffrn_orient_matrix_UB_12      0.0299267000
_diffrn_orient_matrix_UB_13      0.0267554000
_diffrn_orient_matrix_UB_21      0.0306988000
_diffrn_orient_matrix_UB_22      0.0072062000
_diffrn_orient_matrix_UB_23      0.0044028000
_diffrn_orient_matrix_UB_31      -0.0068994000
_diffrn_orient_matrix_UB_32      0.0652324000
_diffrn_orient_matrix_UB_33      -0.0127629000
_diffrn_oxdiff_digest_frames     
;
0157652097e84c3d1d412c65d882e7a782004682c42
;
_diffrn_oxdiff_digest_hkl        
;
018e30fe802f7129626e4891acae58d2baeda2
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4658
_reflns_number_total             5807
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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         1.360
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.031
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl4)=Sof(Cl3)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C6(H6), C18(H18), C8(H8), C24(H24), C14(H14), C12(H12), C16(H16),
 C17(H17), C21(H21), C2(H2), C5(H5), C23(H23), C3(H3), C22(H22), C15(H15),
 C4(H4), C9(H9), C10(H10), C11(H11)
;
_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 0.27104(2) 0.79397(2) 0.56358(2) 0.01560(7) Uani 1 1 d . . . . .
As2 As 0.31670(2) 0.55945(6) 0.47823(2) 0.01489(13) Uani 1 1 d . . . . .
As1 As 0.33688(2) 0.60302(6) 0.60440(2) 0.01514(13) Uani 1 1 d . . . . .
Cu1 Cu 0.33051(3) 1.00563(7) 0.63779(3) 0.02340(18) Uani 1 1 d . . . . .
Cl1 Cl 0.33298(7) 1.09407(16) 0.56564(7) 0.0313(4) Uani 1 1 d . . . . .
Cl2 Cl 0.33087(8) 0.92295(15) 0.71152(7) 0.0324(4) Uani 1 1 d . . . . .
Cl4 Cl 0.60744(18) 0.1532(4) 0.64274(17) 0.0730(14) Uani 0.637(5) 1 d . . P A 1
C25 C 0.3265(3) 0.4673(5) 0.5467(2) 0.0176(12) Uani 1 1 d . . . . .
H25A H 0.362559 0.406882 0.560227 0.021 Uiso 1 1 calc R . . . .
H25B H 0.290040 0.410882 0.539055 0.021 Uiso 1 1 calc R . . . .
Cl3 Cl 0.47969(16) 0.2194(4) 0.59267(17) 0.0653(13) Uani 0.637(5) 1 d . . P A 1
C20 C 0.3847(3) 0.8086(6) 0.5011(3) 0.0231(14) Uani 1 1 d . . . . .
H20 H 0.345687 0.850374 0.487526 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3899(3) 0.6690(6) 0.5021(2) 0.0178(12) Uani 1 1 d . . . . .
C1 C 0.3141(2) 0.5072(6) 0.6559(2) 0.0165(12) Uani 1 1 d . . . . .
C6 C 0.2799(2) 0.5749(6) 0.6786(2) 0.0190(13) Uani 1 1 d . . . . .
H6 H 0.266687 0.665608 0.667463 0.023 Uiso 1 1 calc R . . . .
C7 C 0.4242(2) 0.6309(7) 0.6442(2) 0.0229(14) Uani 1 1 d . . . . .
C13 C 0.3277(2) 0.4193(5) 0.4321(2) 0.0149(12) Uani 1 1 d . . . . .
C18 C 0.3288(3) 0.2838(6) 0.4455(3) 0.0219(13) Uani 1 1 d . . . . .
H18 H 0.323569 0.256645 0.477607 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4476(3) 0.7600(8) 0.6538(3) 0.0401(19) Uani 1 1 d . . . . .
H8 H 0.421283 0.835965 0.638878 0.048 Uiso 1 1 calc R . . . .
C24 C 0.4469(3) 0.6079(6) 0.5223(3) 0.0241(14) Uani 1 1 d . . . . .
H24 H 0.450373 0.511595 0.523231 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3348(2) 0.4582(6) 0.3853(2) 0.0211(13) Uani 1 1 d . . . . .
H14 H 0.332968 0.551822 0.375814 0.025 Uiso 1 1 calc R . . . .
C12 C 0.4625(3) 0.5181(8) 0.6656(3) 0.0405(19) Uani 1 1 d . . . . .
H12 H 0.446895 0.428001 0.659110 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3466(3) 0.2267(6) 0.3655(3) 0.0273(15) Uani 1 1 d . . . . .
H16 H 0.354198 0.160768 0.343034 0.033 Uiso 1 1 calc R . . . .
C17 C 0.3379(3) 0.1869(6) 0.4113(3) 0.0271(15) Uani 1 1 d . . . . .
H17 H 0.337926 0.092910 0.419769 0.033 Uiso 1 1 calc R . . . .
C21 C 0.4375(3) 0.8878(7) 0.5204(3) 0.0300(15) Uani 1 1 d . . . . .
H21 H 0.434243 0.984143 0.519568 0.036 Uiso 1 1 calc R . . . .
C2 C 0.3325(3) 0.3733(6) 0.6716(3) 0.0240(14) Uani 1 1 d . . . . .
H2 H 0.354862 0.325932 0.655378 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2651(3) 0.5092(6) 0.7175(3) 0.0240(14) Uani 1 1 d . . . . .
H5 H 0.241727 0.555166 0.733098 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4992(3) 0.6891(7) 0.5413(3) 0.0310(16) Uani 1 1 d . . . . .
H23 H 0.538328 0.648189 0.554906 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3180(3) 0.3098(6) 0.7111(3) 0.0306(15) Uani 1 1 d . . . . .
H3 H 0.331310 0.219368 0.722818 0.037 Uiso 1 1 calc R . . . .
C22 C 0.4938(3) 0.8286(7) 0.5404(3) 0.0335(16) Uani 1 1 d . . . . .
H22 H 0.529319 0.883806 0.553655 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3445(3) 0.3629(7) 0.3523(3) 0.0274(15) Uani 1 1 d . . . . .
H15 H 0.349682 0.390660 0.320196 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2840(3) 0.3786(6) 0.7336(3) 0.0245(14) Uani 1 1 d . . . . .
H4 H 0.273830 0.334468 0.760350 0.029 Uiso 1 1 calc R . . . .
C9 C 0.5094(3) 0.7793(10) 0.6850(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.525240 0.869198 0.691081 0.072 Uiso 1 1 calc R . . . .
C10 C 0.5484(3) 0.6729(12) 0.7075(3) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.590847 0.688078 0.729672 0.074 Uiso 1 1 calc R . . . .
C11 C 0.5254(3) 0.5445(11) 0.6974(3) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.552560 0.469876 0.712186 0.069 Uiso 1 1 calc R . . . .
C26 C 0.5551(5) 0.2614(15) 0.6123(5) 0.057(4) Uani 0.637(5) 1 d . . P A 1
H26A H 0.558119 0.291282 0.577749 0.068 Uiso 0.637(5) 1 calc R . P A 1
H26B H 0.564631 0.341524 0.637483 0.068 Uiso 0.637(5) 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 Au1 3.1638(5) 7_566 ?
Au1 As2 2.4084(6) 7_566 ?
Au1 As1 2.3964(6) . ?
Au1 Cu1 2.7868(8) . ?
As2 C25 1.939(6) . ?
As2 C19 1.938(6) . ?
As2 C13 1.933(5) . ?
As1 C25 1.953(5) . ?
As1 C1 1.924(6) . ?
As1 C7 1.937(6) . ?
Cu1 Cl1 2.1160(18) . ?
Cu1 Cl2 2.1031(18) . ?
Cl4 C26 1.583(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Cl3 C26 1.728(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(8) . ?
C20 C21 1.397(8) . ?
C19 C24 1.390(8) . ?
C1 C6 1.392(8) . ?
C1 C2 1.394(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(8) . ?
C7 C8 1.369(9) . ?
C7 C12 1.399(9) . ?
C13 C18 1.374(7) . ?
C13 C14 1.374(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.397(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.411(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(9) . ?
C16 C15 1.379(9) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.366(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.368(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(9) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.362(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(12) . ?
C11 H11 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As2 Au1 Au1 82.521(17) 7_566 7_566 ?
As2 Au1 Cu1 87.58(2) 7_566 . ?
As1 Au1 Au1 95.886(17) . 7_566 ?
As1 Au1 As2 163.70(2) . 7_566 ?
As1 Au1 Cu1 103.35(2) . . ?
Cu1 Au1 Au1 140.70(2) . 7_566 ?
C25 As2 Au1 115.21(16) . 7_566 ?
C19 As2 Au1 108.80(17) . 7_566 ?
C19 As2 C25 103.9(2) . . ?
C13 As2 Au1 118.70(16) . 7_566 ?
C13 As2 C25 105.0(2) . . ?
C13 As2 C19 103.8(2) . . ?
C25 As1 Au1 110.72(16) . . ?
C1 As1 Au1 110.82(17) . . ?
C1 As1 C25 103.6(2) . . ?
C1 As1 C7 106.1(2) . . ?
C7 As1 Au1 119.5(2) . . ?
C7 As1 C25 104.7(2) . . ?
Cl1 Cu1 Au1 83.57(5) . . ?
Cl2 Cu1 Au1 98.57(5) . . ?
Cl2 Cu1 Cl1 177.72(8) . . ?
As2 C25 As1 109.0(3) . . ?
As2 C25 H25A 109.9 . . ?
As2 C25 H25B 109.9 . . ?
As1 C25 H25A 109.9 . . ?
As1 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(5) . . ?
C21 C20 H20 120.4 . . ?
C20 C19 As2 119.0(4) . . ?
C20 C19 C24 120.4(5) . . ?
C24 C19 As2 120.6(4) . . ?
C6 C1 As1 118.9(4) . . ?
C6 C1 C2 120.0(5) . . ?
C2 C1 As1 121.1(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 As1 120.1(5) . . ?
C8 C7 C12 120.7(6) . . ?
C12 C7 As1 119.1(5) . . ?
C18 C13 As2 121.6(4) . . ?
C14 C13 As2 118.2(4) . . ?
C14 C13 C18 120.2(5) . . ?
C13 C18 H18 120.3 . . ?
C13 C18 C17 119.3(6) . . ?
C17 C18 H18 120.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(8) . . ?
C9 C8 H8 120.1 . . ?
C19 C24 H24 120.2 . . ?
C19 C24 C23 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C7 C12 H12 121.5 . . ?
C7 C12 C11 116.9(8) . . ?
C11 C12 H12 121.5 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 H5 119.9 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(8) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.5(7) . . ?
C11 C10 H10 120.7 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.3(8) . . ?
C10 C11 H11 118.8 . . ?
Cl4 C26 Cl3 120.4(9) . . ?
Cl4 C26 H26A 107.2 . . ?
Cl4 C26 H26B 107.2 . . ?
Cl3 C26 H26A 107.2 . . ?
Cl3 C26 H26B 107.2 . . ?
H26A C26 H26B 106.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As2 C19 C24 C23 -177.5(5) . . . . ?
As2 C13 C18 C17 -179.0(4) . . . . ?
As2 C13 C14 C15 178.1(4) . . . . ?
As1 C1 C6 C5 -177.4(4) . . . . ?
As1 C1 C2 C3 176.5(5) . . . . ?
As1 C7 C8 C9 176.2(6) . . . . ?
As1 C7 C12 C11 -176.1(5) . . . . ?
C20 C19 C24 C23 -0.5(9) . . . . ?
C20 C21 C22 C23 0.6(11) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C19 C24 C23 C22 0.6(10) . . . . ?
C1 C6 C5 C4 0.0(9) . . . . ?
C1 C2 C3 C4 1.6(9) . . . . ?
C6 C1 C2 C3 -1.8(9) . . . . ?
C6 C5 C4 C3 -0.2(9) . . . . ?
C7 C8 C9 C10 -0.6(12) . . . . ?
C7 C12 C11 C10 0.5(11) . . . . ?
C13 C18 C17 C16 1.3(9) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C18 C13 C14 C15 -1.5(8) . . . . ?
C8 C7 C12 C11 0.5(10) . . . . ?
C8 C9 C10 C11 1.5(13) . . . . ?
C24 C23 C22 C21 -0.6(10) . . . . ?
C14 C13 C18 C17 0.6(8) . . . . ?
C12 C7 C8 C9 -0.4(11) . . . . ?
C17 C16 C15 C14 1.3(9) . . . . ?
C21 C20 C19 As2 177.5(5) . . . . ?
C21 C20 C19 C24 0.4(9) . . . . ?
C2 C1 C6 C5 1.0(8) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C15 C16 C17 C18 -2.2(9) . . . . ?
C9 C10 C11 C12 -1.4(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.356 0.250 86.6 13.9 ?
2 0.000 0.644 0.750 86.6 14.2 ?
3 0.500 0.144 0.750 86.6 14.2 ?
4 0.500 0.856 0.250 86.6 13.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_P-AuCuCl_c
_database_code_depnum_ccdc_archive 'CCDC 2064783'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H44 Au2 Cl4 Cu2 P4, C50 H44 Au2 P4, 2(Cl2 Cu)'
_chemical_formula_sum            'C100 H88 Au4 Cl8 Cu4 P8'
_chemical_formula_weight         2863.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         Au2Cu2Cl4P4C50H44
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.9552(4)
_cell_length_b                   14.8332(4)
_cell_length_c                   14.8676(5)
_cell_angle_alpha                78.576(2)
_cell_angle_beta                 78.834(3)
_cell_angle_gamma                69.834(3)
_cell_volume                     2403.25(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.3200
_cell_measurement_theta_min      2.6580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.730
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  34.00   0.50    6.00    --   30.00  54.00-120.00  212
  2  ω    -72.00 -46.00   0.50    6.00    --   30.00  54.00   0.00   52
  3  ω      6.00  32.00   0.50    6.00    --   30.00  54.00   0.00   52
  4  ω    -74.00 108.00   0.50    6.00    --   30.00  54.00 120.00  364
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090035000
_diffrn_orient_matrix_UB_12      -0.0386405000
_diffrn_orient_matrix_UB_13      0.0340717000
_diffrn_orient_matrix_UB_21      -0.0484315000
_diffrn_orient_matrix_UB_22      0.0003265000
_diffrn_orient_matrix_UB_23      -0.0212270000
_diffrn_orient_matrix_UB_31      0.0405421000
_diffrn_orient_matrix_UB_32      -0.0339951000
_diffrn_orient_matrix_UB_33      -0.0283254000
_diffrn_oxdiff_digest_frames     
;
01cea8be08fbc76f761ded7da12ffa96dd00680062d
;
_diffrn_oxdiff_digest_hkl        
;
019161dfdd031302a51b18924e8239625fcf70
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11057
_reflns_number_total             15415
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         15415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      0.988
_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)+(0.0142P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C39(H39), C43(H43), C12(H12), C33(H33), C20(H20), C21(H21), C6(H6),
 C15(H15), C24(H24), C14(H14), C31(H31), C37(H37), C18(H18), C40(H40), C42(H42),
  C8(H8), C4(H4), C34(H34), C2(H2), C16(H16), C41(H41), C27(H27), C36(H36),
 C11(H11), C22(H22), C5(H5), C48(H48), C45(H45), C3(H3), C30(H30), C35(H35),
 C23(H23), C47(H47), C17(H17), C46(H46), C10(H10), C9(H9), C29(H29), C28(H28)
;
_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 0.48213(2) -0.09052(2) 0.48598(2) 0.01370(4) Uani 1 1 d . . . . .
Au2 Au 1.09716(2) -0.50189(2) 0.04941(2) 0.01500(4) Uani 1 1 d . . . . .
Cu2 Cu 0.15481(5) 0.16039(4) 0.09582(4) 0.02289(13) Uani 1 1 d . . . . .
Cu1 Cu 0.64617(6) -0.25343(4) 0.40507(5) 0.03245(16) Uani 1 1 d . . . . .
P1 P 0.38088(10) -0.01468(8) 0.36027(8) 0.0131(2) Uani 1 1 d . . . . .
P2 P 0.46549(10) 0.15647(8) 0.36674(8) 0.0136(2) Uani 1 1 d . . . . .
P3 P 0.76998(10) -0.46060(8) 0.08463(8) 0.0144(2) Uani 1 1 d . . . . .
P4 P 0.96489(10) -0.43298(8) 0.17119(8) 0.0143(2) Uani 1 1 d . . . . .
Cl4 Cl 0.22706(11) 0.26800(8) 0.10362(8) 0.0252(3) Uani 1 1 d . . . . .
Cl3 Cl 0.08533(11) 0.05174(9) 0.08703(9) 0.0296(3) Uani 1 1 d . . . . .
Cl1 Cl 0.77473(11) -0.19788(9) 0.43427(9) 0.0332(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53411(14) -0.32070(10) 0.36911(10) 0.0437(4) Uani 1 1 d . . . . .
C50 C 0.8113(4) -0.3804(3) 0.1418(3) 0.0148(9) Uani 1 1 d . . . . .
H50A H 0.754380 -0.366544 0.199079 0.018 Uiso 1 1 calc R . . . .
H50B H 0.804020 -0.318100 0.100392 0.018 Uiso 1 1 calc R . . . .
C7 C 0.4488(4) -0.0542(3) 0.2488(3) 0.0169(9) Uani 1 1 d . . . . .
C25 C 0.3459(4) 0.1174(3) 0.3428(3) 0.0154(9) Uani 1 1 d . . . . .
H25A H 0.331055 0.143041 0.277990 0.019 Uiso 1 1 calc R . . . .
H25B H 0.270900 0.145844 0.383709 0.019 Uiso 1 1 calc R . . . .
C38 C 1.0078(4) -0.3315(3) 0.1873(3) 0.0164(9) Uani 1 1 d . . . . .
C49 C 1.0220(4) -0.6044(3) 0.2942(3) 0.0192(10) Uani 1 1 d . . . . .
H49 H 1.066649 -0.634354 0.241749 0.023 Uiso 1 1 calc R . . . .
C19 C 0.5912(4) 0.1163(3) 0.2773(3) 0.0153(9) Uani 1 1 d . . . . .
C39 C 0.9997(4) -0.2528(3) 0.1156(3) 0.0178(9) Uani 1 1 d . . . . .
H39 H 0.964507 -0.250019 0.062685 0.021 Uiso 1 1 calc R . . . .
C13 C 0.4140(4) 0.2875(3) 0.3441(3) 0.0169(9) Uani 1 1 d . . . . .
C43 C 1.0609(4) -0.3351(3) 0.2640(3) 0.0194(10) Uani 1 1 d . . . . .
H43 H 1.067747 -0.388204 0.312622 0.023 Uiso 1 1 calc R . . . .
C12 C 0.5729(4) -0.0909(3) 0.2277(3) 0.0196(10) Uani 1 1 d . . . . .
H12 H 0.623014 -0.096367 0.272244 0.024 Uiso 1 1 calc R . . . .
C32 C 0.7750(4) -0.5672(3) 0.1703(3) 0.0147(9) Uani 1 1 d . . . . .
C44 C 0.9570(4) -0.5058(3) 0.2835(3) 0.0154(9) Uani 1 1 d . . . . .
C33 C 0.7236(4) -0.5593(3) 0.2619(3) 0.0194(10) Uani 1 1 d . . . . .
H33 H 0.683163 -0.496979 0.280280 0.023 Uiso 1 1 calc R . . . .
C1 C 0.2349(4) -0.0330(3) 0.3826(3) 0.0162(9) Uani 1 1 d . . . . .
C20 C 0.6991(4) 0.0488(3) 0.3022(3) 0.0192(9) Uani 1 1 d . . . . .
H20 H 0.708003 0.026864 0.365694 0.023 Uiso 1 1 calc R . . . .
C21 C 0.7933(4) 0.0139(3) 0.2340(3) 0.0226(10) Uani 1 1 d . . . . .
H21 H 0.866112 -0.032973 0.250753 0.027 Uiso 1 1 calc R . . . .
C6 C 0.2246(4) -0.1193(3) 0.4357(3) 0.0217(10) Uani 1 1 d . . . . .
H6 H 0.292383 -0.165142 0.461469 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3064(4) 0.4416(3) 0.2639(4) 0.0274(11) Uani 1 1 d . . . . .
H15 H 0.255069 0.477469 0.218752 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6138(4) -0.4025(3) 0.0673(3) 0.0184(10) Uani 1 1 d . . . . .
C24 C 0.5803(4) 0.1504(3) 0.1845(3) 0.0201(10) Uani 1 1 d . . . . .
H24 H 0.508055 0.197575 0.166949 0.024 Uiso 1 1 calc R . . . .
C14 C 0.3375(4) 0.3409(3) 0.2804(3) 0.0243(11) Uani 1 1 d . . . . .
H14 H 0.305651 0.308625 0.247517 0.029 Uiso 1 1 calc R . . . .
C31 C 0.5787(4) -0.4086(3) -0.0134(3) 0.0238(11) Uani 1 1 d . . . . .
H31 H 0.637276 -0.438308 -0.060899 0.029 Uiso 1 1 calc R . . . .
C37 C 0.8330(4) -0.6591(3) 0.1442(3) 0.0208(10) Uani 1 1 d . . . . .
H37 H 0.869639 -0.665324 0.082079 0.025 Uiso 1 1 calc R . . . .
C18 C 0.4569(4) 0.3381(3) 0.3935(3) 0.0221(10) Uani 1 1 d . . . . .
H18 H 0.509142 0.302651 0.438094 0.026 Uiso 1 1 calc R . . . .
C40 C 1.0428(4) -0.1796(3) 0.1219(3) 0.0218(10) Uani 1 1 d . . . . .
H40 H 1.036938 -0.126434 0.073461 0.026 Uiso 1 1 calc R . . . .
C42 C 1.1036(4) -0.2611(3) 0.2692(3) 0.0217(10) Uani 1 1 d . . . . .
H42 H 1.139495 -0.263672 0.321752 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3772(4) -0.0469(3) 0.1828(3) 0.0233(10) Uani 1 1 d . . . . .
H8 H 0.292167 -0.022159 0.196577 0.028 Uiso 1 1 calc R . . . .
C4 C 0.0186(4) -0.0731(4) 0.4143(3) 0.0257(11) Uani 1 1 d . . . . .
H4 H -0.055195 -0.086771 0.424652 0.031 Uiso 1 1 calc R . . . .
C34 C 0.7309(4) -0.6413(3) 0.3262(3) 0.0214(10) Uani 1 1 d . . . . .
H34 H 0.697031 -0.635293 0.388926 0.026 Uiso 1 1 calc R . . . .
C2 C 0.1339(4) 0.0338(3) 0.3468(3) 0.0202(10) Uani 1 1 d . . . . .
H2 H 0.138696 0.093675 0.311829 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3492(4) 0.4897(3) 0.3124(4) 0.0281(12) Uani 1 1 d . . . . .
H16 H 0.327306 0.558445 0.300776 0.034 Uiso 1 1 calc R . . . .
C41 C 1.0947(4) -0.1834(3) 0.1990(3) 0.0223(10) Uani 1 1 d . . . . .
H41 H 1.124123 -0.132754 0.203475 0.027 Uiso 1 1 calc R . . . .
C27 C 0.5284(4) -0.3565(3) 0.1362(4) 0.0300(12) Uani 1 1 d . . . . .
H27 H 0.551841 -0.350972 0.191872 0.036 Uiso 1 1 calc R . . . .
C36 C 0.8374(4) -0.7416(3) 0.2087(4) 0.0291(12) Uani 1 1 d . . . . .
H36 H 0.874520 -0.804144 0.190278 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6233(4) -0.1191(3) 0.1426(4) 0.0263(12) Uani 1 1 d . . . . .
H11 H 0.708326 -0.143543 0.128730 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7810(4) 0.0472(3) 0.1422(3) 0.0240(11) Uani 1 1 d . . . . .
H22 H 0.845507 0.023399 0.095629 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1172(4) -0.1389(3) 0.4513(3) 0.0251(11) Uani 1 1 d . . . . .
H5 H 0.111391 -0.197859 0.487624 0.030 Uiso 1 1 calc R . . . .
C48 C 1.0214(4) -0.6587(3) 0.3816(3) 0.0240(11) Uani 1 1 d . . . . .
H48 H 1.066829 -0.725707 0.389187 0.029 Uiso 1 1 calc R . . . .
C45 C 0.8893(4) -0.4629(3) 0.3604(3) 0.0209(10) Uani 1 1 d . . . . .
H45 H 0.844248 -0.395788 0.353308 0.025 Uiso 1 1 calc R . . . .
C3 C 0.0272(4) 0.0139(4) 0.3616(3) 0.0248(11) Uani 1 1 d . . . . .
H3 H -0.040875 0.059307 0.335833 0.030 Uiso 1 1 calc R . . . .
C30 C 0.4587(5) -0.3718(4) -0.0262(4) 0.0342(13) Uani 1 1 d . . . . .
H30 H 0.435452 -0.376549 -0.082232 0.041 Uiso 1 1 calc R . . . .
C35 C 0.7875(4) -0.7325(3) 0.2999(3) 0.0260(11) Uani 1 1 d . . . . .
H35 H 0.792118 -0.788785 0.344393 0.031 Uiso 1 1 calc R . . . .
C23 C 0.6755(4) 0.1151(3) 0.1176(3) 0.0217(10) Uani 1 1 d . . . . .
H23 H 0.667954 0.137935 0.054008 0.026 Uiso 1 1 calc R . . . .
C47 C 0.9543(5) -0.6151(3) 0.4581(3) 0.0278(11) Uani 1 1 d . . . . .
H47 H 0.954474 -0.652462 0.517892 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4243(4) 0.4380(3) 0.3780(4) 0.0282(12) Uani 1 1 d . . . . .
H17 H 0.453215 0.471104 0.412237 0.034 Uiso 1 1 calc R . . . .
C46 C 0.8875(4) -0.5182(3) 0.4476(3) 0.0244(11) Uani 1 1 d . . . . .
H46 H 0.840297 -0.489160 0.499857 0.029 Uiso 1 1 calc R . . . .
C10 C 0.5532(5) -0.1127(4) 0.0769(4) 0.0359(14) Uani 1 1 d . . . . .
H10 H 0.589335 -0.133609 0.018592 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4294(5) -0.0754(4) 0.0967(3) 0.0316(12) Uani 1 1 d . . . . .
H9 H 0.380066 -0.069372 0.051481 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3730(5) -0.3282(4) 0.0420(4) 0.0374(15) Uani 1 1 d . . . . .
H29 H 0.290327 -0.304915 0.034308 0.045 Uiso 1 1 calc R . . . .
C28 C 0.4087(5) -0.3188(4) 0.1218(4) 0.0387(15) Uani 1 1 d . . . . .
H28 H 0.350152 -0.285994 0.167605 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 2.9787(3) 2_656 ?
Au1 Cu1 2.8465(6) . ?
Au1 P1 2.3082(11) . ?
Au1 P2 2.3247(12) 2_656 ?
Au2 Au2 2.9595(4) 2_745 ?
Au2 P3 2.3256(11) 2_745 ?
Au2 P4 2.3094(11) . ?
Cu2 Cl4 2.0905(13) . ?
Cu2 Cl3 2.0863(13) . ?
Cu1 Cl1 2.1220(16) . ?
Cu1 Cl2 2.1182(17) . ?
P1 C7 1.812(4) . ?
P1 C25 1.832(4) . ?
P1 C1 1.815(4) . ?
P2 C25 1.832(4) . ?
P2 C19 1.818(4) . ?
P2 C13 1.808(4) . ?
P3 C50 1.830(4) . ?
P3 C32 1.814(4) . ?
P3 C26 1.812(4) . ?
P4 C50 1.833(4) . ?
P4 C38 1.818(5) . ?
P4 C44 1.805(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C7 C12 1.388(6) . ?
C7 C8 1.387(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C38 C39 1.407(6) . ?
C38 C43 1.394(6) . ?
C49 H49 0.9500 . ?
C49 C44 1.393(6) . ?
C49 C48 1.387(6) . ?
C19 C20 1.396(6) . ?
C19 C24 1.387(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(6) . ?
C13 C14 1.378(6) . ?
C13 C18 1.411(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.379(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.371(6) . ?
C32 C33 1.391(6) . ?
C32 C37 1.395(6) . ?
C44 C45 1.395(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(6) . ?
C1 C6 1.397(6) . ?
C1 C2 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(6) . ?
C15 C16 1.374(7) . ?
C26 C31 1.374(7) . ?
C26 C27 1.397(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(6) . ?
C14 H14 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.384(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(7) . ?
C4 C3 1.396(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(7) . ?
C41 H41 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.388(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C5 H5 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.391(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(6) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.377(8) . ?
C35 H35 0.9500 . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.377(6) . ?
C17 H17 0.9500 . ?
C46 H46 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.384(7) . ?
C9 H9 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.382(8) . ?
C28 H28 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
Cu1 Au1 Au1 130.209(17) . 2_656 ?
P1 Au1 Au1 93.20(3) . 2_656 ?
P1 Au1 Cu1 97.67(3) . . ?
P1 Au1 P2 165.27(4) . 2_656 ?
P2 Au1 Au1 87.47(3) 2_656 2_656 ?
P2 Au1 Cu1 93.07(3) 2_656 . ?
P3 Au2 Au2 87.77(3) 2_745 2_745 ?
P4 Au2 Au2 93.53(3) . 2_745 ?
P4 Au2 P3 168.43(4) . 2_745 ?
Cl3 Cu2 Cl4 179.10(6) . . ?
Cl1 Cu1 Au1 82.20(4) . . ?
Cl2 Cu1 Au1 104.12(5) . . ?
Cl2 Cu1 Cl1 173.67(6) . . ?
C7 P1 Au1 117.88(15) . . ?
C7 P1 C25 106.6(2) . . ?
C7 P1 C1 105.3(2) . . ?
C25 P1 Au1 112.88(15) . . ?
C1 P1 Au1 108.82(14) . . ?
C1 P1 C25 104.33(19) . . ?
C25 P2 Au1 111.81(14) . 2_656 ?
C19 P2 Au1 111.49(15) . 2_656 ?
C19 P2 C25 105.3(2) . . ?
C13 P2 Au1 115.21(16) . 2_656 ?
C13 P2 C25 106.2(2) . . ?
C13 P2 C19 106.15(19) . . ?
C50 P3 Au2 110.71(13) . 2_745 ?
C32 P3 Au2 112.14(14) . 2_745 ?
C32 P3 C50 104.8(2) . . ?
C26 P3 Au2 114.85(16) . 2_745 ?
C26 P3 C50 107.3(2) . . ?
C26 P3 C32 106.48(19) . . ?
C50 P4 Au2 111.01(14) . . ?
C38 P4 Au2 106.82(14) . . ?
C38 P4 C50 105.82(19) . . ?
C44 P4 Au2 119.12(14) . . ?
C44 P4 C50 107.16(19) . . ?
C44 P4 C38 106.1(2) . . ?
P3 C50 P4 112.6(2) . . ?
P3 C50 H50A 109.1 . . ?
P3 C50 H50B 109.1 . . ?
P4 C50 H50A 109.1 . . ?
P4 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C12 C7 P1 120.6(4) . . ?
C8 C7 P1 120.3(3) . . ?
C8 C7 C12 119.1(4) . . ?
P1 C25 H25A 108.9 . . ?
P1 C25 H25B 108.9 . . ?
P2 C25 P1 113.4(2) . . ?
P2 C25 H25A 108.9 . . ?
P2 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C39 C38 P4 119.0(4) . . ?
C43 C38 P4 121.4(3) . . ?
C43 C38 C39 119.2(4) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C44 119.8(4) . . ?
C20 C19 P2 119.6(3) . . ?
C24 C19 P2 120.7(3) . . ?
C24 C19 C20 119.6(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C14 C13 P2 124.0(4) . . ?
C14 C13 C18 118.1(4) . . ?
C18 C13 P2 117.8(3) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C33 C32 P3 121.5(3) . . ?
C33 C32 C37 119.2(4) . . ?
C37 C32 P3 119.3(3) . . ?
C49 C44 P4 120.1(3) . . ?
C49 C44 C45 119.7(4) . . ?
C45 C44 P4 120.1(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C6 C1 P1 118.4(4) . . ?
C2 C1 P1 123.0(3) . . ?
C2 C1 C6 118.6(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C31 C26 P3 118.9(3) . . ?
C31 C26 C27 119.9(4) . . ?
C27 C26 P3 121.1(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.9(5) . . ?
C41 C42 H42 119.6 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(5) . . ?
C35 C34 H34 119.9 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.7(5) . . ?
C28 C27 H27 120.6 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C47 C48 H48 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C11 C10 H10 120.4 . . ?
C11 C10 C9 119.1(5) . . ?
C9 C10 H10 120.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.3(5) . . ?
C28 C29 H29 120.4 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C12 -29.9(4) . . . . ?
Au1 P1 C7 C8 151.1(3) . . . . ?
Au1 P1 C25 P2 37.9(3) . . . . ?
Au1 P1 C1 C6 -32.4(4) . . . . ?
Au1 P1 C1 C2 149.6(3) . . . . ?
Au1 P2 C25 P1 -54.3(2) 2_656 . . . ?
Au1 P2 C19 C20 4.0(4) 2_656 . . . ?
Au1 P2 C19 C24 -177.4(3) 2_656 . . . ?
Au1 P2 C13 C14 -153.7(3) 2_656 . . . ?
Au1 P2 C13 C18 27.6(4) 2_656 . . . ?
Au2 P3 C50 P4 -57.8(2) 2_745 . . . ?
Au2 P3 C32 C33 165.7(3) 2_745 . . . ?
Au2 P3 C32 C37 -13.4(4) 2_745 . . . ?
Au2 P3 C26 C31 17.9(4) 2_745 . . . ?
Au2 P3 C26 C27 -165.4(3) 2_745 . . . ?
Au2 P4 C50 P3 44.7(2) . . . . ?
Au2 P4 C38 C39 63.5(3) . . . . ?
Au2 P4 C38 C43 -109.1(3) . . . . ?
Au2 P4 C44 C49 -5.7(4) . . . . ?
Au2 P4 C44 C45 172.0(3) . . . . ?
P1 C7 C12 C11 -178.9(3) . . . . ?
P1 C7 C8 C9 178.7(4) . . . . ?
P1 C1 C6 C5 -177.1(4) . . . . ?
P1 C1 C2 C3 176.3(4) . . . . ?
P2 C19 C20 C21 176.5(3) . . . . ?
P2 C19 C24 C23 -176.9(3) . . . . ?
P2 C13 C14 C15 -177.0(3) . . . . ?
P2 C13 C18 C17 178.1(3) . . . . ?
P3 C32 C33 C34 -178.5(3) . . . . ?
P3 C32 C37 C36 -179.7(4) . . . . ?
P3 C26 C31 C30 174.9(4) . . . . ?
P3 C26 C27 C28 -175.7(4) . . . . ?
P4 C38 C39 C40 -173.5(3) . . . . ?
P4 C38 C43 C42 173.3(3) . . . . ?
P4 C44 C45 C46 -177.2(4) . . . . ?
C50 P3 C32 C33 45.6(4) . . . . ?
C50 P3 C32 C37 -133.6(4) . . . . ?
C50 P3 C26 C31 141.4(4) . . . . ?
C50 P3 C26 C27 -41.9(4) . . . . ?
C50 P4 C38 C39 -54.8(4) . . . . ?
C50 P4 C38 C43 132.5(3) . . . . ?
C50 P4 C44 C49 121.3(4) . . . . ?
C50 P4 C44 C45 -61.0(4) . . . . ?
C7 P1 C25 P2 -93.0(3) . . . . ?
C7 P1 C1 C6 94.9(4) . . . . ?
C7 P1 C1 C2 -83.1(4) . . . . ?
C7 C12 C11 C10 -0.5(7) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C25 P1 C7 C12 98.1(4) . . . . ?
C25 P1 C7 C8 -80.8(4) . . . . ?
C25 P1 C1 C6 -153.1(4) . . . . ?
C25 P1 C1 C2 28.9(4) . . . . ?
C25 P2 C19 C20 -117.5(4) . . . . ?
C25 P2 C19 C24 61.1(4) . . . . ?
C25 P2 C13 C14 -29.3(4) . . . . ?
C25 P2 C13 C18 152.0(3) . . . . ?
C38 P4 C50 P3 160.2(2) . . . . ?
C38 P4 C44 C49 -126.0(4) . . . . ?
C38 P4 C44 C45 51.7(4) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C38 C43 C42 C41 -0.2(7) . . . . ?
C49 C44 C45 C46 0.6(7) . . . . ?
C49 C48 C47 C46 0.4(8) . . . . ?
C19 P2 C25 P1 67.0(3) . . . . ?
C19 P2 C13 C14 82.4(4) . . . . ?
C19 P2 C13 C18 -96.3(4) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C19 C24 C23 C22 -0.5(7) . . . . ?
C39 C38 C43 C42 0.7(6) . . . . ?
C39 C40 C41 C42 0.3(7) . . . . ?
C13 P2 C25 P1 179.3(2) . . . . ?
C13 P2 C19 C20 130.2(4) . . . . ?
C13 P2 C19 C24 -51.2(4) . . . . ?
C13 C18 C17 C16 -0.7(7) . . . . ?
C43 C38 C39 C40 -0.7(6) . . . . ?
C43 C42 C41 C40 -0.3(7) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C12 C11 C10 C9 1.1(8) . . . . ?
C32 P3 C50 P4 63.3(3) . . . . ?
C32 P3 C26 C31 -106.9(4) . . . . ?
C32 P3 C26 C27 69.8(4) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C32 C37 C36 C35 -2.2(8) . . . . ?
C44 P4 C50 P3 -87.0(3) . . . . ?
C44 P4 C38 C39 -168.5(3) . . . . ?
C44 P4 C38 C43 18.9(4) . . . . ?
C44 C49 C48 C47 1.1(7) . . . . ?
C44 C45 C46 C47 1.0(7) . . . . ?
C33 C32 C37 C36 1.1(7) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C1 P1 C7 C12 -151.4(3) . . . . ?
C1 P1 C7 C8 29.6(4) . . . . ?
C1 P1 C25 P2 155.9(2) . . . . ?
C1 C6 C5 C4 0.0(7) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C20 C19 C24 C23 1.7(7) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C6 C1 C2 C3 -1.6(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C26 P3 C50 P4 176.2(2) . . . . ?
C26 P3 C32 C33 -67.8(4) . . . . ?
C26 P3 C32 C37 113.0(4) . . . . ?
C26 C31 C30 C29 0.2(7) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C24 C19 C20 C21 -2.1(7) . . . . ?
C14 C13 C18 C17 -0.6(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C31 C26 C27 C28 1.0(7) . . . . ?
C31 C30 C29 C28 2.2(8) . . . . ?
C37 C32 C33 C34 0.6(7) . . . . ?
C37 C36 C35 C34 1.5(8) . . . . ?
C18 C13 C14 C15 1.7(7) . . . . ?
C8 C7 C12 C11 0.1(6) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
C16 C15 C14 C13 -1.5(7) . . . . ?
C27 C26 C31 C30 -1.8(7) . . . . ?
C11 C10 C9 C8 -1.3(8) . . . . ?
C5 C4 C3 C2 -0.2(7) . . . . ?
C48 C49 C44 P4 176.1(4) . . . . ?
C48 C49 C44 C45 -1.6(7) . . . . ?
C48 C47 C46 C45 -1.5(8) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C30 C29 C28 C27 -3.1(8) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.845
