# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2000611'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H50 Au4 N2 P4, 3(C H2 Cl2)'
_chemical_formula_sum            'C63 H56 Au4 Cl6 N2 P4'
_chemical_formula_weight         1965.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.30536(10)
_cell_length_b                   21.42084(10)
_cell_length_c                   30.38661(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12565.99(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    42549
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.4310
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    20.793
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_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       plate
_exptl_crystal_F_000             7408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            63834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.740
_diffrn_reflns_theta_max         66.740
_diffrn_reflns_theta_min         2.908
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10785
_reflns_number_total             11124
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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, 2014)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11124
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.118
_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)+(0.0201P)²+93.0424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C63) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C30(H30), C60(H60)
3.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.39303(2) 0.28050(2) 0.66216(2) 0.01268(5) Uani 1 1 d . . . . .
Au2 Au 0.08128(2) 0.25278(2) 0.58943(2) 0.01230(5) Uani 1 1 d . . . . .
Au3 Au 0.24149(2) 0.19338(2) 0.62972(2) 0.01027(5) Uani 1 1 d . . . . .
Au4 Au 0.23492(2) 0.33165(2) 0.62103(2) 0.00981(5) Uani 1 1 d . . . . .
P1 P 0.26551(6) 0.34646(5) 0.69380(4) 0.0104(2) Uani 1 1 d . . . . .
P2 P 0.26767(6) 0.20785(6) 0.70322(4) 0.0104(2) Uani 1 1 d . . . . .
P3 P 0.20727(6) 0.17814(5) 0.55774(4) 0.0095(2) Uani 1 1 d . . . . .
P4 P 0.20936(6) 0.31592(5) 0.54758(4) 0.0094(2) Uani 1 1 d . . . . .
N1 N 0.5918(3) 0.2889(3) 0.56309(17) 0.0376(14) Uani 1 1 d . . . . .
N2 N -0.1216(3) 0.2589(4) 0.68504(18) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.4722(3) 0.2835(3) 0.61850(16) 0.0192(11) Uani 1 1 d . . . . .
C2 C 0.5027(3) 0.2304(3) 0.60013(17) 0.0223(11) Uani 1 1 d . . . . .
H2 H 0.482978 0.190594 0.605931 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5608(3) 0.2343(4) 0.5737(2) 0.0348(15) Uani 1 1 d . . . . .
H3 H 0.580020 0.196701 0.562495 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5627(3) 0.3396(3) 0.57959(19) 0.0328(15) Uani 1 1 d . . . . .
H4 H 0.583005 0.378781 0.572575 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5046(3) 0.3396(3) 0.60644(18) 0.0244(12) Uani 1 1 d . . . . .
H5 H 0.486491 0.378128 0.616804 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3208(3) 0.4144(2) 0.70147(16) 0.0139(10) Uani 1 1 d . . . . .
C7 C 0.3021(3) 0.4701(3) 0.6821(2) 0.0276(13) Uani 1 1 d . . . . .
H7 H 0.261197 0.471830 0.664810 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3416(4) 0.5234(3) 0.6873(2) 0.0356(15) Uani 1 1 d . . . . .
H8 H 0.328309 0.561346 0.673408 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4007(3) 0.5208(3) 0.7128(2) 0.0314(14) Uani 1 1 d . . . . .
H9 H 0.428809 0.556917 0.716114 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4190(3) 0.4662(3) 0.7335(2) 0.0358(15) Uani 1 1 d . . . . .
H10 H 0.458728 0.465381 0.751897 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3801(3) 0.4122(3) 0.7278(2) 0.0274(13) Uani 1 1 d . . . . .
H11 H 0.393654 0.374367 0.741556 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1932(3) 0.3620(2) 0.73046(16) 0.0146(10) Uani 1 1 d . . . . .
C13 C 0.1261(3) 0.3523(2) 0.71645(18) 0.0201(11) Uani 1 1 d . . . . .
H13 H 0.117790 0.340693 0.686734 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0706(3) 0.3590(3) 0.7448(2) 0.0281(13) Uani 1 1 d . . . . .
H14 H 0.024729 0.351667 0.734729 0.034 Uiso 1 1 calc R . . . .
C15 C 0.0822(3) 0.3764(3) 0.7881(2) 0.0304(14) Uani 1 1 d . . . . .
H15 H 0.044259 0.381416 0.807748 0.036 Uiso 1 1 calc R . . . .
C16 C 0.1492(4) 0.3866(3) 0.80283(19) 0.0308(14) Uani 1 1 d . . . . .
H16 H 0.157178 0.398563 0.832513 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2048(3) 0.3795(3) 0.77428(18) 0.0218(11) Uani 1 1 d . . . . .
H17 H 0.250636 0.386405 0.784465 0.026 Uiso 1 1 calc R . . . .
C18 C 0.1912(3) 0.2058(2) 0.73814(16) 0.0139(10) Uani 1 1 d . . . . .
C19 C 0.1269(3) 0.1922(2) 0.72067(17) 0.0174(10) Uani 1 1 d . . . . .
H19 H 0.122705 0.182540 0.690275 0.021 Uiso 1 1 calc R . . . .
C20 C 0.0682(3) 0.1926(3) 0.74712(19) 0.0245(12) Uani 1 1 d . . . . .
H20 H 0.024104 0.183007 0.735001 0.029 Uiso 1 1 calc R . . . .
C21 C 0.0747(3) 0.2070(3) 0.79143(19) 0.0239(12) Uani 1 1 d . . . . .
H21 H 0.034777 0.207538 0.809736 0.029 Uiso 1 1 calc R . . . .
C22 C 0.1391(3) 0.2208(3) 0.80913(18) 0.0242(12) Uani 1 1 d . . . . .
H22 H 0.143044 0.230718 0.839492 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1973(3) 0.2201(2) 0.78304(17) 0.0192(11) Uani 1 1 d . . . . .
H23 H 0.241378 0.229341 0.795346 0.023 Uiso 1 1 calc R . . . .
C24 C 0.3212(3) 0.1440(2) 0.72392(16) 0.0149(10) Uani 1 1 d . . . . .
C25 C 0.2907(3) 0.0969(3) 0.7487(2) 0.0319(14) Uani 1 1 d . . . . .
H25 H 0.243284 0.099959 0.756668 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3290(4) 0.0452(3) 0.7619(3) 0.0405(17) Uani 1 1 d . . . . .
H26 H 0.307853 0.013394 0.779042 0.049 Uiso 1 1 calc R . . . .
C27 C 0.3974(3) 0.0404(3) 0.7503(2) 0.0319(14) Uani 1 1 d . . . . .
H27 H 0.423241 0.004674 0.758970 0.038 Uiso 1 1 calc R . . . .
C28 C 0.4288(3) 0.0866(3) 0.7262(2) 0.0290(13) Uani 1 1 d . . . . .
H28 H 0.476294 0.083155 0.718438 0.035 Uiso 1 1 calc R . . . .
C29 C 0.3907(3) 0.1387(3) 0.7133(2) 0.0250(12) Uani 1 1 d . . . . .
H29 H 0.412675 0.170988 0.696996 0.030 Uiso 1 1 calc R . . . .
C30 C 0.3138(2) 0.2796(2) 0.71127(16) 0.0121(9) Uani 1 1 d . . . . .
H30 H 0.332582 0.284019 0.741790 0.015 Uiso 1 1 calc R . . . .
C31 C 0.0008(3) 0.2567(3) 0.63233(17) 0.0218(12) Uani 1 1 d . . . . .
C32 C -0.0312(3) 0.3119(4) 0.6444(2) 0.0340(15) Uani 1 1 d . . . . .
H32 H -0.012091 0.350759 0.635432 0.041 Uiso 1 1 calc R . . . .
C33 C -0.0915(4) 0.3107(5) 0.6698(2) 0.050(2) Uani 1 1 d . . . . .
H33 H -0.112605 0.349482 0.676651 0.060 Uiso 1 1 calc R . . . .
C34 C -0.0906(4) 0.2067(4) 0.6744(2) 0.045(2) Uani 1 1 d . . . . .
H34 H -0.110482 0.168946 0.684839 0.054 Uiso 1 1 calc R . . . .
C35 C -0.0314(3) 0.2022(3) 0.64912(18) 0.0296(14) Uani 1 1 d . . . . .
H35 H -0.012051 0.162325 0.642968 0.035 Uiso 1 1 calc R . . . .
C36 C 0.1508(3) 0.1106(2) 0.55360(16) 0.0142(10) Uani 1 1 d . . . . .
C37 C 0.1765(3) 0.0540(3) 0.5692(2) 0.0258(12) Uani 1 1 d . . . . .
H37 H 0.222290 0.051748 0.580456 0.031 Uiso 1 1 calc R . . . .
C38 C 0.1355(3) 0.0007(3) 0.5682(2) 0.0311(14) Uani 1 1 d . . . . .
H38 H 0.153390 -0.037770 0.578919 0.037 Uiso 1 1 calc R . . . .
C39 C 0.0693(3) 0.0034(3) 0.5520(2) 0.0300(13) Uani 1 1 d . . . . .
H39 H 0.041441 -0.033204 0.551454 0.036 Uiso 1 1 calc R . . . .
C40 C 0.0429(3) 0.0594(3) 0.5364(2) 0.0308(13) Uani 1 1 d . . . . .
H40 H -0.003084 0.061176 0.525248 0.037 Uiso 1 1 calc R . . . .
C41 C 0.0837(3) 0.1129(3) 0.53700(18) 0.0204(11) Uani 1 1 d . . . . .
H41 H 0.065686 0.151177 0.526058 0.025 Uiso 1 1 calc R . . . .
C42 C 0.2751(3) 0.1608(2) 0.51829(17) 0.0148(10) Uani 1 1 d . . . . .
C43 C 0.2583(3) 0.1430(2) 0.47544(17) 0.0228(12) Uani 1 1 d . . . . .
H43 H 0.211359 0.136685 0.467267 0.027 Uiso 1 1 calc R . . . .
C44 C 0.3109(4) 0.1346(3) 0.4448(2) 0.0365(17) Uani 1 1 d . . . . .
H44 H 0.299661 0.122110 0.415693 0.044 Uiso 1 1 calc R . . . .
C45 C 0.3788(4) 0.1441(3) 0.4562(2) 0.0401(18) Uani 1 1 d . . . . .
H45 H 0.414331 0.137922 0.435014 0.048 Uiso 1 1 calc R . . . .
C46 C 0.3960(3) 0.1626(3) 0.4985(2) 0.0343(16) Uani 1 1 d . . . . .
H46 H 0.443003 0.169739 0.506219 0.041 Uiso 1 1 calc R . . . .
C47 C 0.3442(3) 0.1707(2) 0.5296(2) 0.0223(11) Uani 1 1 d . . . . .
H47 H 0.355804 0.183071 0.558712 0.027 Uiso 1 1 calc R . . . .
C48 C 0.2864(3) 0.3158(2) 0.51355(15) 0.0122(9) Uani 1 1 d . . . . .
C49 C 0.3510(3) 0.3292(2) 0.53139(17) 0.0159(10) Uani 1 1 d . . . . .
H49 H 0.354935 0.338785 0.561815 0.019 Uiso 1 1 calc R . . . .
C50 C 0.4099(3) 0.3287(3) 0.50497(18) 0.0226(11) Uani 1 1 d . . . . .
H50 H 0.453939 0.337954 0.517332 0.027 Uiso 1 1 calc R . . . .
C51 C 0.4042(3) 0.3147(3) 0.46065(19) 0.0237(12) Uani 1 1 d . . . . .
H51 H 0.444413 0.314692 0.442613 0.028 Uiso 1 1 calc R . . . .
C52 C 0.3407(3) 0.3007(3) 0.44248(17) 0.0211(11) Uani 1 1 d . . . . .
H52 H 0.337429 0.290353 0.412140 0.025 Uiso 1 1 calc R . . . .
C53 C 0.2811(3) 0.3015(2) 0.46843(17) 0.0169(10) Uani 1 1 d . . . . .
H53 H 0.237248 0.292591 0.455749 0.020 Uiso 1 1 calc R . . . .
C54 C 0.1599(3) 0.3795(2) 0.52358(16) 0.0142(10) Uani 1 1 d . . . . .
C55 C 0.1952(3) 0.4358(3) 0.5152(2) 0.0301(14) Uani 1 1 d . . . . .
H55 H 0.242892 0.439342 0.522547 0.036 Uiso 1 1 calc R . . . .
C56 C 0.1619(4) 0.4850(3) 0.4966(3) 0.0404(17) Uani 1 1 d . . . . .
H56 H 0.186135 0.523053 0.492092 0.048 Uiso 1 1 calc R . . . .
C57 C 0.0933(3) 0.4804(3) 0.4842(3) 0.0379(16) Uani 1 1 d . . . . .
H57 H 0.070838 0.514553 0.470263 0.045 Uiso 1 1 calc R . . . .
C58 C 0.0576(3) 0.4257(3) 0.4924(3) 0.0360(16) Uani 1 1 d . . . . .
H58 H 0.010292 0.422339 0.484252 0.043 Uiso 1 1 calc R . . . .
C59 C 0.0905(3) 0.3754(2) 0.5125(2) 0.0231(12) Uani 1 1 d . . . . .
H59 H 0.065359 0.338291 0.518660 0.028 Uiso 1 1 calc R . . . .
C60 C 0.1603(2) 0.2459(2) 0.54024(16) 0.0112(9) Uani 1 1 d . . . . .
H60 H 0.141147 0.241637 0.509820 0.013 Uiso 1 1 calc R . . . .
Cl1 Cl 0.44523(15) 0.48478(12) 0.36433(8) 0.0709(6) Uani 1 1 d . . . . .
Cl2 Cl 0.35009(18) 0.49518(15) 0.43823(12) 0.0993(10) Uani 1 1 d . . . . .
C61 C 0.3678(8) 0.4560(5) 0.3892(4) 0.092(4) Uani 1 1 d . . . . .
H61A H 0.328553 0.461535 0.368641 0.111 Uiso 1 1 calc R . . . .
H61B H 0.372932 0.410850 0.395247 0.111 Uiso 1 1 calc R . . . .
Cl3 Cl 0.13628(18) 0.55284(14) 0.61295(12) 0.1008(12) Uani 1 1 d . . . . .
Cl4 Cl 0.01042(15) 0.48340(15) 0.63030(14) 0.1028(11) Uani 1 1 d . . . . .
C62 C 0.1014(5) 0.4799(5) 0.6254(4) 0.073(3) Uani 1 1 d . . . . .
H62A H 0.121498 0.464648 0.653431 0.087 Uiso 1 1 calc R . . . .
H62B H 0.113982 0.449849 0.601982 0.087 Uiso 1 1 calc R . . . .
Cl5 Cl 0.1757(2) -0.00717(18) 0.84297(14) 0.1161(12) Uani 1 1 d . . . . .
Cl6 Cl 0.2043(2) 0.11047(17) 0.88715(13) 0.1167(13) Uani 1 1 d . U . . .
C63 C 0.1458(8) 0.0655(7) 0.8562(6) 0.124(5) Uani 1 1 d . U . . .
H63A H 0.102313 0.060984 0.873161 0.149 Uiso 1 1 calc R . . . .
H63B H 0.134767 0.088156 0.828732 0.149 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.9969(12) . ?
Au1 C1 2.025(5) . ?
Au1 C30 2.137(5) . ?
Au2 C31 2.030(5) . ?
Au2 C60 2.141(5) . ?
Au3 Au4 2.9763(3) . ?
Au3 P2 2.3106(11) . ?
Au3 P3 2.3082(11) . ?
Au4 P1 2.3108(11) . ?
Au4 P4 2.3104(11) . ?
P1 C6 1.820(5) . ?
P1 C12 1.816(5) . ?
P1 C30 1.790(5) . ?
P2 C18 1.818(5) . ?
P2 C24 1.826(5) . ?
P2 C30 1.793(5) . ?
P3 C36 1.815(5) . ?
P3 C42 1.813(5) . ?
P3 C60 1.792(5) . ?
P4 C48 1.811(5) . ?
P4 C54 1.816(5) . ?
P4 C60 1.788(5) . ?
N1 C3 1.353(10) . ?
N1 C4 1.323(10) . ?
N2 C33 1.336(12) . ?
N2 C34 1.308(12) . ?
C1 C2 1.398(8) . ?
C1 C5 1.403(8) . ?
C2 C3 1.382(9) . ?
C4 C5 1.387(8) . ?
C6 C7 1.377(8) . ?
C6 C11 1.397(8) . ?
C7 C8 1.383(8) . ?
C8 C9 1.381(9) . ?
C9 C10 1.373(9) . ?
C10 C11 1.390(8) . ?
C12 C13 1.381(8) . ?
C12 C17 1.401(7) . ?
C13 C14 1.383(8) . ?
C14 C15 1.386(9) . ?
C15 C16 1.386(10) . ?
C16 C17 1.387(8) . ?
C18 C19 1.383(7) . ?
C18 C23 1.403(7) . ?
C19 C20 1.389(8) . ?
C20 C21 1.387(8) . ?
C21 C22 1.386(8) . ?
C22 C23 1.376(8) . ?
C24 C25 1.390(8) . ?
C24 C29 1.385(8) . ?
C25 C26 1.389(9) . ?
C26 C27 1.370(10) . ?
C27 C28 1.374(9) . ?
C28 C29 1.393(8) . ?
C31 C32 1.385(9) . ?
C31 C35 1.417(9) . ?
C32 C33 1.395(10) . ?
C34 C35 1.381(9) . ?
C36 C37 1.394(7) . ?
C36 C41 1.392(7) . ?
C37 C38 1.389(8) . ?
C38 C39 1.371(9) . ?
C39 C40 1.388(9) . ?
C40 C41 1.392(8) . ?
C42 C43 1.395(7) . ?
C42 C47 1.394(8) . ?
C43 C44 1.388(8) . ?
C44 C45 1.372(11) . ?
C45 C46 1.385(11) . ?
C46 C47 1.386(8) . ?
C48 C49 1.389(7) . ?
C48 C53 1.409(7) . ?
C49 C50 1.393(8) . ?
C50 C51 1.384(8) . ?
C51 C52 1.378(8) . ?
C52 C53 1.394(7) . ?
C54 C55 1.409(8) . ?
C54 C59 1.384(8) . ?
C55 C56 1.357(9) . ?
C56 C57 1.380(9) . ?
C57 C58 1.383(9) . ?
C58 C59 1.391(8) . ?
Cl1 C61 1.785(12) . ?
Cl2 C61 1.743(12) . ?
Cl3 C62 1.743(10) . ?
Cl4 C62 1.765(11) . ?
Cl5 C63 1.708(15) . ?
Cl6 C63 1.757(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 144.59(15) . . ?
C1 Au1 C30 176.41(19) . . ?
C30 Au1 P1 36.14(13) . . ?
C31 Au2 C60 175.31(19) . . ?
P2 Au3 Au4 87.80(3) . . ?
P3 Au3 Au4 92.54(3) . . ?
P3 Au3 P2 175.96(4) . . ?
P1 Au4 Au3 92.34(3) . . ?
P4 Au4 Au3 87.12(3) . . ?
P4 Au4 P1 177.49(4) . . ?
Au4 P1 Au1 80.69(3) . . ?
C6 P1 Au1 86.37(16) . . ?
C6 P1 Au4 112.46(16) . . ?
C12 P1 Au1 156.13(16) . . ?
C12 P1 Au4 114.57(17) . . ?
C12 P1 C6 103.0(2) . . ?
C30 P1 Au1 44.74(16) . . ?
C30 P1 Au4 107.88(16) . . ?
C30 P1 C6 107.3(2) . . ?
C30 P1 C12 111.4(2) . . ?
C18 P2 Au3 112.54(17) . . ?
C18 P2 C24 103.9(2) . . ?
C24 P2 Au3 110.88(16) . . ?
C30 P2 Au3 110.83(16) . . ?
C30 P2 C18 110.1(2) . . ?
C30 P2 C24 108.3(2) . . ?
C36 P3 Au3 110.49(16) . . ?
C42 P3 Au3 116.67(18) . . ?
C42 P3 C36 103.0(2) . . ?
C60 P3 Au3 108.14(16) . . ?
C60 P3 C36 108.7(2) . . ?
C60 P3 C42 109.6(2) . . ?
C48 P4 Au4 112.10(16) . . ?
C48 P4 C54 101.7(2) . . ?
C54 P4 Au4 113.02(16) . . ?
C60 P4 Au4 110.85(16) . . ?
C60 P4 C48 111.2(2) . . ?
C60 P4 C54 107.5(2) . . ?
C4 N1 C3 115.6(5) . . ?
C34 N2 C33 115.1(6) . . ?
C2 C1 Au1 123.6(4) . . ?
C2 C1 C5 113.9(5) . . ?
C5 C1 Au1 122.4(4) . . ?
C3 C2 C1 121.6(6) . . ?
N1 C3 C2 123.4(6) . . ?
N1 C4 C5 124.5(6) . . ?
C4 C5 C1 121.0(6) . . ?
C7 C6 P1 119.0(4) . . ?
C7 C6 C11 119.2(5) . . ?
C11 C6 P1 121.8(4) . . ?
C6 C7 C8 121.5(6) . . ?
C9 C8 C7 119.0(6) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C10 C11 120.8(6) . . ?
C10 C11 C6 119.1(6) . . ?
C13 C12 P1 120.3(4) . . ?
C13 C12 C17 118.8(5) . . ?
C17 C12 P1 120.7(4) . . ?
C12 C13 C14 121.3(5) . . ?
C13 C14 C15 119.7(6) . . ?
C14 C15 C16 119.9(5) . . ?
C15 C16 C17 120.2(6) . . ?
C16 C17 C12 120.1(6) . . ?
C19 C18 P2 120.7(4) . . ?
C19 C18 C23 119.6(5) . . ?
C23 C18 P2 119.6(4) . . ?
C18 C19 C20 120.6(5) . . ?
C21 C20 C19 119.3(5) . . ?
C22 C21 C20 120.3(5) . . ?
C23 C22 C21 120.5(5) . . ?
C22 C23 C18 119.6(5) . . ?
C25 C24 P2 119.4(4) . . ?
C29 C24 P2 122.0(4) . . ?
C29 C24 C25 118.5(5) . . ?
C26 C25 C24 120.7(6) . . ?
C27 C26 C25 119.9(6) . . ?
C26 C27 C28 120.5(6) . . ?
C27 C28 C29 119.7(6) . . ?
C24 C29 C28 120.7(5) . . ?
P1 C30 Au1 99.1(2) . . ?
P1 C30 P2 112.7(3) . . ?
P2 C30 Au1 105.5(2) . . ?
C32 C31 Au2 123.1(5) . . ?
C32 C31 C35 114.4(6) . . ?
C35 C31 Au2 122.2(5) . . ?
C31 C32 C33 120.1(7) . . ?
N2 C33 C32 124.8(8) . . ?
N2 C34 C35 125.2(8) . . ?
C34 C35 C31 120.3(7) . . ?
C37 C36 P3 117.2(4) . . ?
C41 C36 P3 123.8(4) . . ?
C41 C36 C37 119.0(5) . . ?
C38 C37 C36 120.5(5) . . ?
C39 C38 C37 120.2(6) . . ?
C38 C39 C40 120.1(5) . . ?
C39 C40 C41 120.0(6) . . ?
C36 C41 C40 120.2(5) . . ?
C43 C42 P3 120.4(4) . . ?
C47 C42 P3 119.8(4) . . ?
C47 C42 C43 119.6(5) . . ?
C44 C43 C42 119.5(6) . . ?
C45 C44 C43 120.7(6) . . ?
C44 C45 C46 120.3(6) . . ?
C45 C46 C47 119.7(6) . . ?
C46 C47 C42 120.2(6) . . ?
C49 C48 P4 120.9(4) . . ?
C49 C48 C53 119.3(5) . . ?
C53 C48 P4 119.8(4) . . ?
C48 C49 C50 120.4(5) . . ?
C51 C50 C49 119.8(5) . . ?
C52 C51 C50 120.5(5) . . ?
C51 C52 C53 120.3(5) . . ?
C52 C53 C48 119.6(5) . . ?
C55 C54 P4 117.4(4) . . ?
C59 C54 P4 124.0(4) . . ?
C59 C54 C55 118.6(5) . . ?
C56 C55 C54 120.7(6) . . ?
C55 C56 C57 120.9(6) . . ?
C56 C57 C58 119.2(6) . . ?
C57 C58 C59 120.6(6) . . ?
C54 C59 C58 119.9(5) . . ?
P3 C60 Au2 102.1(2) . . ?
P4 C60 Au2 103.4(2) . . ?
P4 C60 P3 112.0(3) . . ?
Cl2 C61 Cl1 111.1(7) . . ?
Cl3 C62 Cl4 111.3(6) . . ?
Cl5 C63 Cl6 114.1(9) . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2000613'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H34 Au2 N2 P2'
_chemical_formula_sum            'C37 H34 Au2 N2 P2'
_chemical_formula_weight         962.54
_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 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4200 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2950 0.4340 '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                   25.7663(6)
_cell_length_b                   7.62430(10)
_cell_length_c                   22.7420(3)
_cell_angle_alpha                90
_cell_angle_beta                 134.2170(10)
_cell_angle_gamma                90
_cell_volume                     3201.99(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4270
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.5610
_cell_measurement_theta_min      3.9890
_shelx_estimated_absorpt_T_max   0.520
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    18.146
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.1104
_exptl_crystal_size_mid          0.0672
_exptl_crystal_size_min          0.0415
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6508
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         76.597
_diffrn_reflns_theta_min         4.015
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova, (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3207
_reflns_number_total             3290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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, 2014)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.113
_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)+(0.0331P)²+5.1721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0562
_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
 Fixed Sof: H19A(0.5) H19B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.06714(2) 0.47240(2) 0.34604(2) 0.01458(6) Uani 1 1 d . . . . .
P1 P 0.00453(4) 0.69286(10) 0.34376(4) 0.01326(15) Uani 1 1 d . . . . .
N1 N 0.22110(18) 0.0220(4) 0.3771(2) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.13157(16) 0.2851(4) 0.35869(19) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.14248(19) 0.2732(5) 0.3068(2) 0.0230(7) Uani 1 1 d . . . . .
H2 H 0.119484 0.354716 0.263182 0.028 Uiso 1 1 calc R . . . .
C3 C 0.1868(2) 0.1428(5) 0.3183(2) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.192862 0.139992 0.281609 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2113(2) 0.0321(5) 0.4279(2) 0.0245(8) Uani 1 1 d . . . . .
H4 H 0.234778 -0.052071 0.470666 0.029 Uiso 1 1 calc R . . . .
C5 C 0.16867(18) 0.1592(5) 0.4212(2) 0.0222(7) Uani 1 1 d . . . . .
H5 H 0.164633 0.160520 0.459605 0.027 Uiso 1 1 calc R . . . .
C6 C -0.06237(16) 0.6161(4) 0.34344(18) 0.0149(6) Uani 1 1 d . . . . .
C7 C -0.0431(2) 0.4748(5) 0.3951(2) 0.0225(7) Uani 1 1 d . . . . .
H7 H 0.003880 0.424824 0.428892 0.027 Uiso 1 1 calc R . . . .
C8 C -0.0913(2) 0.4072(5) 0.3977(2) 0.0249(7) Uani 1 1 d . . . . .
H8 H -0.077146 0.312218 0.433316 0.030 Uiso 1 1 calc R . . . .
C9 C -0.1608(2) 0.4784(5) 0.3479(2) 0.0217(7) Uani 1 1 d . . . . .
H9 H -0.193921 0.433475 0.349849 0.026 Uiso 1 1 calc R . . . .
C10 C -0.18075(18) 0.6163(5) 0.2953(2) 0.0210(6) Uani 1 1 d . . . . .
H10 H -0.228081 0.664324 0.260650 0.025 Uiso 1 1 calc R . . . .
C11 C -0.13217(17) 0.6843(4) 0.29281(19) 0.0180(6) Uani 1 1 d . . . . .
H11 H -0.146672 0.777848 0.256394 0.022 Uiso 1 1 calc R . . . .
C12 C 0.06445(16) 0.8302(4) 0.43502(18) 0.0146(6) Uani 1 1 d . . . . .
C13 C 0.0383(2) 0.9750(4) 0.4459(2) 0.0198(7) Uani 1 1 d . . . . .
H13 H -0.011586 1.004865 0.404608 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0851(2) 1.0749(5) 0.5170(2) 0.0237(7) Uani 1 1 d . . . . .
H14 H 0.067209 1.172417 0.524364 0.028 Uiso 1 1 calc R . . . .
C15 C 0.1582(2) 1.0323(5) 0.5774(2) 0.0248(8) Uani 1 1 d . . . . .
H15 H 0.190203 1.101377 0.625745 0.030 Uiso 1 1 calc R . . . .
C16 C 0.18449(19) 0.8891(5) 0.5671(2) 0.0234(7) Uani 1 1 d . . . . .
H16 H 0.234476 0.860274 0.608556 0.028 Uiso 1 1 calc R . . . .
C17 C 0.13792(18) 0.7877(5) 0.49636(19) 0.0194(6) Uani 1 1 d . . . . .
H17 H 0.156091 0.689382 0.489732 0.023 Uiso 1 1 calc R . . . .
C18 C -0.04596(17) 0.8452(4) 0.25740(18) 0.0163(6) Uani 1 1 d . . . . .
H18A H -0.082860 0.778106 0.206070 0.020 Uiso 1 1 calc R . . . .
H18B H -0.071899 0.929211 0.262543 0.020 Uiso 1 1 calc R . . . .
C19 C 0.000000 0.9487(6) 0.250000 0.0177(9) Uani 1 2 d S T P . .
H19A H 0.032812 1.025749 0.298672 0.021 Uiso 0.5 1 calc R . . . .
H19B H -0.032813 1.025744 0.201327 0.021 Uiso 0.5 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 3.1581(2) 2 ?
Au1 P1 2.3052(7) . ?
Au1 C1 2.052(3) . ?
P1 C6 1.816(3) . ?
P1 C12 1.822(3) . ?
P1 C18 1.826(3) . ?
N1 C3 1.331(5) . ?
N1 C4 1.345(5) . ?
C1 C2 1.393(5) . ?
C1 C5 1.400(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(5) . ?
C6 C11 1.394(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(4) . ?
C12 C17 1.397(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.527(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 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
P1 Au1 Au1 83.936(18) . 2 ?
C1 Au1 Au1 101.11(9) . 2 ?
C1 Au1 P1 174.58(9) . . ?
C6 P1 Au1 114.37(11) . . ?
C6 P1 C12 103.76(13) . . ?
C6 P1 C18 103.80(14) . . ?
C12 P1 Au1 111.70(10) . . ?
C12 P1 C18 105.17(15) . . ?
C18 P1 Au1 116.77(10) . . ?
C3 N1 C4 115.7(3) . . ?
C2 C1 Au1 123.2(2) . . ?
C2 C1 C5 114.6(3) . . ?
C5 C1 Au1 122.2(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
N1 C3 C2 124.4(3) . . ?
N1 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
N1 C4 H4 118.3 . . ?
N1 C4 C5 123.5(3) . . ?
C5 C4 H4 118.3 . . ?
C1 C5 H5 119.4 . . ?
C4 C5 C1 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C7 C6 P1 117.6(2) . . ?
C11 C6 P1 123.9(2) . . ?
C11 C6 C7 118.5(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 P1 121.6(2) . . ?
C17 C12 P1 119.1(2) . . ?
C17 C12 C13 119.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
P1 C18 H18A 108.5 . . ?
P1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 P1 114.9(2) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 C18 117.8(4) . 2 ?
C18 C19 H19A 107.9 . . ?
C18 C19 H19A 107.9 2 . ?
C18 C19 H19B 107.9 2 . ?
C18 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C6 C7 41.7(3) . . . . ?
Au1 P1 C6 C11 -135.6(2) . . . . ?
Au1 P1 C12 C13 178.6(2) . . . . ?
Au1 P1 C12 C17 -2.8(3) . . . . ?
Au1 P1 C18 C19 -60.8(3) . . . . ?
Au1 C1 C2 C3 -179.9(3) . . . . ?
Au1 C1 C5 C4 179.2(3) . . . . ?
P1 C6 C7 C8 -179.2(3) . . . . ?
P1 C6 C11 C10 178.9(2) . . . . ?
P1 C12 C13 C14 178.6(3) . . . . ?
P1 C12 C17 C16 -179.0(3) . . . . ?
P1 C18 C19 C18 57.42(16) . . . 2 ?
N1 C4 C5 C1 1.1(6) . . . . ?
C1 C2 C3 N1 0.3(6) . . . . ?
C2 C1 C5 C4 -1.2(5) . . . . ?
C3 N1 C4 C5 -0.2(5) . . . . ?
C4 N1 C3 C2 -0.5(6) . . . . ?
C5 C1 C2 C3 0.6(5) . . . . ?
C6 P1 C12 C13 -57.7(3) . . . . ?
C6 P1 C12 C17 120.8(3) . . . . ?
C6 P1 C18 C19 172.4(2) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C6 C11 C10 1.6(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C6 -0.4(5) . . . . ?
C11 C6 C7 C8 -1.7(5) . . . . ?
C12 P1 C6 C7 -80.2(3) . . . . ?
C12 P1 C6 C11 102.5(3) . . . . ?
C12 P1 C18 C19 63.7(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C12 C17 C16 -0.5(5) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
C18 P1 C6 C7 170.1(3) . . . . ?
C18 P1 C6 C11 -7.3(3) . . . . ?
C18 P1 C12 C13 51.0(3) . . . . ?
C18 P1 C12 C17 -130.4(3) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2000612'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From Au1             2.71 eA-3  
RESPONSE: The relatively large residual density is very close to the heavy
gold atom, which is mainly caused by the unsuitable absorption correction
for the thin plate crystal.
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Resid. Dens.  1.12A   From Au1            -3.24 eA-3  
RESPONSE: The relatively deep residual density hole is very close to the
heavy gold atom, which is probably caused by the unsuitable absorption
correction for the thin plate crystal.
;
# end Validation Reply Form

_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Au2 N2 P2'
_chemical_formula_sum            'C36 H32 Au2 N2 P2'
_chemical_formula_weight         948.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.5827(3)
_cell_length_b                   9.97851(17)
_cell_length_c                   19.3563(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.6607(18)
_cell_angle_gamma                90
_cell_volume                     3098.62(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.1040
_cell_measurement_theta_min      4.7050
_shelx_estimated_absorpt_T_max   0.521
_shelx_estimated_absorpt_T_min   0.041
_exptl_absorpt_coefficient_mu    18.739
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.4639
_exptl_crystal_size_mid          0.2693
_exptl_crystal_size_min          0.0402
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.987
_diffrn_reflns_theta_min         4.723
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2758
_reflns_number_total             2827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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, 2014)'
_refine_diff_density_max         2.637
_refine_diff_density_min         -3.751
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.138
_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)+(0.0731P)²+9.2018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1052
_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:
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.00314(2) 0.72457(2) 0.16835(2) 0.01282(14) Uani 1 1 d . . . . .
P1 P 0.06813(8) 0.92911(13) 0.18874(6) 0.0123(3) Uani 1 1 d . . . . .
N1 N -0.1379(4) 0.2931(6) 0.1005(3) 0.0308(13) Uani 1 1 d . . . . .
C1 C -0.0563(3) 0.5436(5) 0.1404(3) 0.0157(10) Uani 1 1 d . . . . .
C2 C -0.0642(4) 0.4862(6) 0.0731(3) 0.0217(12) Uani 1 1 d . . . . .
H2 H -0.041566 0.530975 0.038945 0.026 Uiso 1 1 calc R . . . .
C3 C -0.1047(4) 0.3642(7) 0.0558(3) 0.0282(13) Uani 1 1 d . . . . .
H3 H -0.109267 0.329080 0.009339 0.034 Uiso 1 1 calc R . . . .
C4 C -0.1309(4) 0.3484(7) 0.1647(3) 0.0276(13) Uani 1 1 d . . . . .
H4 H -0.153995 0.301719 0.197882 0.033 Uiso 1 1 calc R . . . .
C5 C -0.0921(3) 0.4692(6) 0.1854(3) 0.0189(10) Uani 1 1 d . . . . .
H5 H -0.089796 0.502537 0.231829 0.023 Uiso 1 1 calc R . . . .
C6 C 0.0955(3) 0.9937(5) 0.1098(3) 0.0154(10) Uani 1 1 d . . . . .
C7 C 0.1565(4) 0.9278(7) 0.0855(3) 0.0203(11) Uani 1 1 d . . . . .
H7 H 0.184600 0.853035 0.111127 0.024 Uiso 1 1 calc R . . . .
C8 C 0.1771(4) 0.9710(7) 0.0231(3) 0.0261(12) Uani 1 1 d . . . . .
H8 H 0.218493 0.924826 0.006342 0.031 Uiso 1 1 calc R . . . .
C9 C 0.1369(4) 1.0815(7) -0.0143(3) 0.0245(13) Uani 1 1 d . . . . .
H9 H 0.151386 1.111773 -0.056145 0.029 Uiso 1 1 calc R . . . .
C10 C 0.0753(4) 1.1471(6) 0.0101(3) 0.0226(12) Uani 1 1 d . . . . .
H10 H 0.047285 1.222129 -0.015353 0.027 Uiso 1 1 calc R . . . .
C11 C 0.0546(4) 1.1028(6) 0.0716(3) 0.0192(11) Uani 1 1 d . . . . .
H11 H 0.012169 1.147554 0.087733 0.023 Uiso 1 1 calc R . . . .
C12 C 0.1655(3) 0.9284(6) 0.2582(3) 0.0136(10) Uani 1 1 d . . . . .
C13 C 0.2175(3) 1.0412(6) 0.2694(3) 0.0204(11) Uani 1 1 d . . . . .
H13 H 0.202709 1.118752 0.240479 0.025 Uiso 1 1 calc R . . . .
C14 C 0.2911(4) 1.0382(7) 0.3235(3) 0.0257(12) Uani 1 1 d . . . . .
H14 H 0.326641 1.114352 0.331370 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3130(4) 0.9264(7) 0.3657(3) 0.0255(12) Uani 1 1 d . . . . .
H15 H 0.363228 0.925831 0.402654 0.031 Uiso 1 1 calc R . . . .
C16 C 0.2619(4) 0.8152(7) 0.3544(3) 0.0216(11) Uani 1 1 d . . . . .
H16 H 0.277275 0.737756 0.383257 0.026 Uiso 1 1 calc R . . . .
C17 C 0.1880(3) 0.8160(6) 0.3008(3) 0.0168(10) Uani 1 1 d . . . . .
H17 H 0.152816 0.739339 0.293367 0.020 Uiso 1 1 calc R . . . .
C18 C 0.0060(3) 1.0654(6) 0.2121(3) 0.0145(10) Uani 1 1 d . . . . .
H18A H 0.032368 1.151323 0.204675 0.017 Uiso 1 1 calc R . . . .
H18B H -0.049848 1.063129 0.178250 0.017 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 3.1887(4) 2 ?
Au1 P1 2.2951(13) . ?
Au1 C1 2.063(5) . ?
P1 C6 1.819(5) . ?
P1 C12 1.822(5) . ?
P1 C18 1.831(5) . ?
N1 C3 1.339(10) . ?
N1 C4 1.338(9) . ?
C1 C2 1.397(8) . ?
C1 C5 1.387(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(9) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.377(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 C11 1.392(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(8) . ?
C12 C17 1.386(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(8) . ?
C17 H17 0.9500 . ?
C18 C18 1.527(9) 2 ?
C18 H18A 0.9900 . ?
C18 H18B 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
P1 Au1 Au1 87.78(3) . 2 ?
C1 Au1 Au1 97.30(15) . 2 ?
C1 Au1 P1 174.84(15) . . ?
C6 P1 Au1 112.13(17) . . ?
C6 P1 C12 105.0(2) . . ?
C6 P1 C18 102.8(2) . . ?
C12 P1 Au1 114.44(19) . . ?
C12 P1 C18 105.6(2) . . ?
C18 P1 Au1 115.70(18) . . ?
C4 N1 C3 115.3(6) . . ?
C2 C1 Au1 121.9(4) . . ?
C5 C1 Au1 123.7(4) . . ?
C5 C1 C2 114.4(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
N1 C3 C2 124.1(6) . . ?
N1 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
N1 C4 H4 118.1 . . ?
N1 C4 C5 123.8(6) . . ?
C5 C4 H4 118.1 . . ?
C1 C5 H5 119.1 . . ?
C4 C5 C1 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C7 C6 P1 118.4(4) . . ?
C7 C6 C11 119.4(5) . . ?
C11 C6 P1 122.1(4) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.6(5) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 P1 120.5(4) . . ?
C17 C12 P1 119.7(4) . . ?
C17 C12 C13 119.8(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(6) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.1(6) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
P1 C18 H18A 108.0 . . ?
P1 C18 H18B 108.0 . . ?
C18 C18 P1 117.1(3) 2 . ?
C18 C18 H18A 108.0 2 . ?
C18 C18 H18B 108.0 2 . ?
H18A C18 H18B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C6 C7 -67.7(5) . . . . ?
Au1 P1 C6 C11 109.3(4) . . . . ?
Au1 P1 C12 C13 171.1(4) . . . . ?
Au1 P1 C12 C17 -9.6(5) . . . . ?
Au1 P1 C18 C18 75.5(5) . . . 2 ?
Au1 C1 C2 C3 -179.9(4) . . . . ?
Au1 C1 C5 C4 -179.7(4) . . . . ?
P1 C6 C7 C8 177.4(5) . . . . ?
P1 C6 C11 C10 -177.9(4) . . . . ?
P1 C12 C13 C14 179.2(4) . . . . ?
P1 C12 C17 C16 -179.4(4) . . . . ?
N1 C4 C5 C1 -0.3(10) . . . . ?
C1 C2 C3 N1 -0.7(10) . . . . ?
C2 C1 C5 C4 0.7(8) . . . . ?
C3 N1 C4 C5 -0.6(9) . . . . ?
C4 N1 C3 C2 1.1(9) . . . . ?
C5 C1 C2 C3 -0.3(8) . . . . ?
C6 P1 C12 C13 47.7(5) . . . . ?
C6 P1 C12 C17 -133.0(4) . . . . ?
C6 P1 C18 C18 -162.0(4) . . . 2 ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 C6 C11 C10 -0.9(8) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C9 C10 C11 C6 0.5(9) . . . . ?
C11 C6 C7 C8 0.2(8) . . . . ?
C12 P1 C6 C7 57.1(5) . . . . ?
C12 P1 C6 C11 -125.8(5) . . . . ?
C12 P1 C18 C18 -52.2(5) . . . 2 ?
C12 C13 C14 C15 -0.1(9) . . . . ?
C13 C12 C17 C16 -0.1(8) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C16 C17 C12 0.4(8) . . . . ?
C17 C12 C13 C14 -0.1(8) . . . . ?
C18 P1 C6 C7 167.4(4) . . . . ?
C18 P1 C6 C11 -15.6(5) . . . . ?
C18 P1 C12 C13 -60.5(5) . . . . ?
C18 P1 C12 C17 118.9(4) . . . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 2000614'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_5                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04346 Ang.  
RESPONSE: The low bond preecision on C-C bonds is caused by the relatively
large atomic displacement parameters in the structure.
;
_vrf_PLAT915_5                   
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         48 %     
RESPONSE: The number of Friedel pairs is not sufficient, but the heavy
atoms in the structure with large anomalous dispersion coefficient make
the absolute configuration reliable. 
;
# end Validation Reply Form

_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H51 Au3 N3 P3'
_chemical_formula_sum            'C56 H51 Au3 N3 P3'
_chemical_formula_weight         1449.80
_chemical_absolute_configuration AD
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   36.6920(7)
_cell_length_b                   21.4267(5)
_cell_length_c                   13.8250(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10869.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.3050
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.048
_exptl_absorpt_coefficient_mu    16.040
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.0363
_exptl_crystal_size_min          0.0236
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22013
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         76.616
_diffrn_reflns_theta_min         3.992
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova, (Cu) X-ray Source'
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_full    0.501
_reflns_Friedel_fraction_max     0.476
_reflns_number_gt                7928
_reflns_number_total             8487
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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, 2014)'
_refine_diff_density_max         3.761
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.305
_refine_ls_abs_structure_details 
;
 Flack x determined using 2110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+659.6262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C9 \\sim C10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C14 \\sim C15: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C21 \\sim N2 \\sim C20 \\sim C19: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C52(H52A,H52B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C8(H8), C31(H31), C15(H15), C50(H50), C42(H42), C2(H2), C49(H49),
 C14(H14), C36(H36), C25(H25), C48(H48), C3(H3), C24(H24), C6(H6), C12(H12),
 C30(H30), C38(H38), C20(H20), C22(H22), C5(H5), C40(H40), C45(H45), C4(H4),
 C10(H10), C39(H39), C28(H28), C33(H33), C19(H19), C11(H11), C34(H34), C32(H32),
  C17(H17), C9(H9), C27(H27), C37(H37), C21(H21), C16(H16), C46(H46), C26(H26),
 C43(H43), C44(H44)
3.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Au2 Au 0.13262(3) 0.18908(5) 0.76169(10) 0.0361(3) Uani 1 1 d . . . . .
Au1 Au 0.18625(2) 0.07122(5) 0.77154(10) 0.0344(3) Uani 1 1 d . . . . .
Au3 Au 0.03726(2) -0.03752(4) 0.51653(9) 0.0262(2) Uani 1 1 d . . . . .
P2 P 0.14497(18) 0.1923(3) 0.5994(6) 0.0331(15) Uani 1 1 d . . . . .
P3 P 0.06722(16) 0.0254(3) 0.4082(5) 0.0244(12) Uani 1 1 d . . . . .
P1 P 0.13557(16) 0.0150(3) 0.7296(5) 0.0289(14) Uani 1 1 d . . . . .
N3 N -0.0144(5) -0.1880(8) 0.7453(15) 0.024(4) Uani 1 1 d . U . . .
C51 C -0.0133(6) -0.0846(11) 0.6781(18) 0.024(5) Uani 1 1 d . . . . .
H51 H -0.022746 -0.043320 0.678647 0.029 Uiso 1 1 calc R . . . .
C53 C 0.1095(7) 0.0463(10) 0.628(2) 0.027(6) Uani 1 1 d . . . . .
H53A H 0.089874 0.016088 0.613178 0.032 Uiso 1 1 calc R . . . .
H53B H 0.097625 0.085134 0.650125 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1073(9) 0.0314(13) 0.917(2) 0.037(7) Uani 1 1 d . . . . .
H8 H 0.129819 0.051455 0.931080 0.045 Uiso 1 1 calc R . . . .
C31 C 0.0505(7) 0.2738(12) 0.518(2) 0.035(5) Uani 1 1 d . . . . .
H31 H 0.028158 0.283818 0.549043 0.042 Uiso 1 1 calc R . . . .
C29 C 0.1105(7) 0.2272(9) 0.528(2) 0.033(6) Uani 1 1 d . U . . .
C56 C 0.1288(6) 0.0612(9) 0.5323(17) 0.020(4) Uani 1 1 d . U . . .
C15 C 0.3006(7) 0.1115(14) 0.782(3) 0.053(7) Uani 1 1 d . U . . .
H15 H 0.321673 0.088954 0.762165 0.064 Uiso 1 1 calc R . . . .
N1 N 0.3053(7) 0.1678(13) 0.816(2) 0.048(7) Uani 1 1 d . . . . .
C54 C 0.1508(7) 0.0095(12) 0.492(2) 0.037(7) Uani 1 1 d . . . . .
H54A H 0.171595 0.001354 0.534979 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.159660 0.020943 0.427860 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.135707 -0.028125 0.487651 0.056 Uiso 1 1 calc GR . . . .
C50 C -0.0270(6) -0.1302(12) 0.7402(19) 0.032(6) Uani 1 1 d . . . . .
H50 H -0.046683 -0.119082 0.781458 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1131(8) 0.0136(14) 0.245(2) 0.041(7) Uani 1 1 d . . . . .
H42 H 0.111321 0.057392 0.235628 0.050 Uiso 1 1 calc R . . . .
C2 C 0.1774(8) -0.0896(14) 0.751(3) 0.047(7) Uani 1 1 d . . . . .
H2 H 0.192066 -0.063326 0.790675 0.056 Uiso 1 1 calc R . . . .
C49 C 0.0132(7) -0.2012(10) 0.6865(19) 0.026(5) Uani 1 1 d . U . . .
H49 H 0.023374 -0.241880 0.689073 0.032 Uiso 1 1 calc R . . . .
C35 C 0.0368(7) 0.0758(11) 0.338(2) 0.031(6) Uani 1 1 d . . . . .
C14 C 0.2674(6) 0.0829(14) 0.771(4) 0.051(6) Uani 1 1 d . U . . .
H14 H 0.265820 0.042070 0.744678 0.061 Uiso 1 1 calc R . . . .
C47 C 0.0142(6) -0.1010(11) 0.6165(19) 0.025(5) Uani 1 1 d . U . . .
C36 C 0.0277(8) 0.0619(12) 0.244(3) 0.050(10) Uani 1 1 d . . . . .
H36 H 0.038400 0.027108 0.212753 0.059 Uiso 1 1 calc R . . . .
C13 C 0.2358(7) 0.1144(12) 0.800(2) 0.037(7) Uani 1 1 d . . . . .
C25 C 0.2145(9) 0.3390(14) 0.527(3) 0.057(6) Uani 1 1 d . U . . .
H25 H 0.212710 0.382046 0.511072 0.068 Uiso 1 1 calc R . . . .
C41 C 0.0935(8) -0.0172(15) 0.320(2) 0.044(8) Uani 1 1 d . . . . .
C48 C 0.0278(7) -0.1593(10) 0.6221(19) 0.026(5) Uani 1 1 d . . . . .
H48 H 0.047467 -0.171398 0.581510 0.032 Uiso 1 1 calc R . . . .
C1 C 0.1475(7) -0.0658(12) 0.7027(19) 0.030(5) Uani 1 1 d . . . . .
C23 C 0.1862(8) 0.2371(15) 0.574(2) 0.043(7) Uani 1 1 d . . . . .
C3 C 0.1857(7) -0.1551(13) 0.741(2) 0.038(6) Uani 1 1 d . U . . .
H3 H 0.207486 -0.170490 0.770089 0.046 Uiso 1 1 calc R . . . .
C24 C 0.1832(9) 0.3003(14) 0.534(3) 0.057(7) Uani 1 1 d . U . . .
H24 H 0.160148 0.315510 0.513429 0.068 Uiso 1 1 calc R . . . .
C52 C 0.1565(6) 0.1172(11) 0.542(2) 0.031(6) Uani 1 1 d . . . . .
H52A H 0.164975 0.127013 0.476056 0.037 Uiso 1 1 calc R . . . .
H52B H 0.177906 0.100688 0.577648 0.037 Uiso 1 1 calc R . . . .
C55 C 0.0994(7) 0.0816(12) 0.458(2) 0.031(5) Uani 1 1 d . U . . .
H55A H 0.112358 0.100808 0.402766 0.038 Uiso 1 1 calc R . . . .
H55B H 0.084900 0.115088 0.488888 0.038 Uiso 1 1 calc R . . . .
C6 C 0.1250(7) -0.1049(12) 0.6491(18) 0.029(5) Uani 1 1 d . . . . .
H6 H 0.104632 -0.088979 0.614578 0.034 Uiso 1 1 calc R . . . .
C12 C 0.0691(7) -0.0282(14) 0.808(2) 0.043(7) Uani 1 1 d . . . . .
H12 H 0.064119 -0.046354 0.746845 0.051 Uiso 1 1 calc R . . . .
C7 C 0.1013(7) 0.0063(12) 0.824(2) 0.034(6) Uani 1 1 d . . . . .
C30 C 0.0777(7) 0.2476(13) 0.569(2) 0.034(6) Uani 1 1 d . . . . .
H30 H 0.074586 0.242719 0.636625 0.041 Uiso 1 1 calc R . . . .
C38 C -0.0144(7) 0.1487(13) 0.240(2) 0.038(7) Uani 1 1 d . . . . .
H38 H -0.032360 0.172590 0.207444 0.045 Uiso 1 1 calc R . . . .
C20 C 0.0764(11) 0.1905(16) 1.033(3) 0.064(6) Uani 1 1 d . U . . .
H20 H 0.051328 0.193667 1.049446 0.076 Uiso 1 1 calc R . . . .
C22 C 0.1446(8) 0.1753(12) 0.982(2) 0.040(7) Uani 1 1 d . . . . .
H22 H 0.169985 0.172021 0.969188 0.048 Uiso 1 1 calc R . . . .
C5 C 0.1334(7) -0.1684(11) 0.648(2) 0.035(6) Uani 1 1 d . . . . .
H5 H 0.117301 -0.195356 0.613938 0.042 Uiso 1 1 calc R . . . .
C40 C 0.0203(7) 0.1257(13) 0.383(2) 0.039(7) Uani 1 1 d . . . . .
H40 H 0.026117 0.135244 0.447873 0.047 Uiso 1 1 calc R . . . .
C45 C 0.1178(10) -0.1172(18) 0.268(4) 0.072(10) Uani 1 1 d . U . . .
H45 H 0.120961 -0.161067 0.273302 0.087 Uiso 1 1 calc R . . . .
C4 C 0.1639(8) -0.1959(13) 0.693(2) 0.044(8) Uani 1 1 d . . . . .
H4 H 0.168872 -0.239347 0.689696 0.053 Uiso 1 1 calc R . . . .
C10 C 0.0506(10) -0.0064(14) 0.971(2) 0.045(6) Uani 1 1 d . U . . .
H10 H 0.032907 -0.009972 1.020580 0.055 Uiso 1 1 calc R . . . .
C39 C -0.0049(8) 0.1625(15) 0.333(3) 0.045(8) Uani 1 1 d . . . . .
H39 H -0.015477 0.197609 0.363784 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2197(7) 0.2142(14) 0.595(2) 0.039(7) Uani 1 1 d . . . . .
H28 H 0.221815 0.173174 0.620246 0.047 Uiso 1 1 calc R . . . .
C33 C 0.0869(8) 0.2647(13) 0.374(3) 0.045(7) Uani 1 1 d . . . . .
H33 H 0.089138 0.269042 0.306132 0.054 Uiso 1 1 calc R . . . .
N2 N 0.0989(10) 0.1768(14) 1.104(2) 0.062(6) Uani 1 1 d . U . . .
C19 C 0.0847(11) 0.2007(17) 0.936(3) 0.061(7) Uani 1 1 d . U . . .
H19 H 0.066629 0.215800 0.893077 0.073 Uiso 1 1 calc R . . . .
C11 C 0.0452(8) -0.0348(14) 0.883(2) 0.042(7) Uani 1 1 d . . . . .
H11 H 0.024106 -0.059975 0.874786 0.051 Uiso 1 1 calc R . . . .
C34 C 0.1141(8) 0.2384(15) 0.426(3) 0.048(8) Uani 1 1 d . . . . .
H34 H 0.136095 0.227096 0.393703 0.057 Uiso 1 1 calc R . . . .
C32 C 0.0551(8) 0.2860(13) 0.422(3) 0.043(7) Uani 1 1 d . . . . .
H32 H 0.037062 0.308580 0.387108 0.051 Uiso 1 1 calc R . . . .
C17 C 0.2406(8) 0.1731(15) 0.829(2) 0.049(9) Uani 1 1 d . . . . .
H17 H 0.219694 0.198392 0.838134 0.058 Uiso 1 1 calc R . . . .
C9 C 0.0818(9) 0.0273(14) 0.986(2) 0.046(6) Uani 1 1 d . U . . .
H9 H 0.085266 0.048110 1.045648 0.055 Uiso 1 1 calc R . . . .
C27 C 0.2515(9) 0.2500(19) 0.580(3) 0.070(13) Uani 1 1 d . . . . .
H27 H 0.274621 0.232431 0.594890 0.084 Uiso 1 1 calc R . . . .
C37 C 0.0023(8) 0.0997(13) 0.196(2) 0.036(6) Uani 1 1 d . U . . .
H37 H -0.003408 0.090777 0.130255 0.043 Uiso 1 1 calc R . . . .
C21 C 0.1326(12) 0.1674(18) 1.074(3) 0.061(7) Uani 1 1 d . U . . .
H21 H 0.149927 0.153788 1.120490 0.073 Uiso 1 1 calc R . . . .
C16 C 0.2748(10) 0.1994(14) 0.846(3) 0.051(9) Uani 1 1 d . . . . .
H16 H 0.276864 0.238558 0.877419 0.061 Uiso 1 1 calc R . . . .
C46 C 0.0959(9) -0.0863(15) 0.326(3) 0.057(10) Uani 1 1 d . . . . .
H46 H 0.081668 -0.108104 0.372713 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2497(10) 0.3086(15) 0.545(3) 0.059(7) Uani 1 1 d . U . . .
H26 H 0.271592 0.330615 0.531183 0.071 Uiso 1 1 calc R . . . .
C43 C 0.1345(12) -0.023(2) 0.188(3) 0.075(12) Uani 1 1 d . U . . .
H43 H 0.148818 -0.003409 0.139488 0.090 Uiso 1 1 calc R . . . .
C44 C 0.1361(14) -0.082(3) 0.198(3) 0.092(17) Uani 1 1 d . . . . .
H44 H 0.151070 -0.104217 0.154040 0.110 Uiso 1 1 calc R . . . .
C18 C 0.1198(7) 0.1888(13) 0.903(2) 0.036(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 Au1 3.2044(14) . ?
Au2 P2 2.290(8) . ?
Au2 C18 2.02(3) . ?
Au1 P1 2.290(6) . ?
Au1 C13 2.08(2) . ?
Au3 Au3 3.1717(17) 2 ?
Au3 P3 2.295(6) . ?
Au3 C47 2.12(2) . ?
P2 C29 1.77(3) . ?
P2 C23 1.83(3) . ?
P2 C52 1.84(2) . ?
P3 C35 1.83(3) . ?
P3 C41 1.81(3) . ?
P3 C55 1.82(3) . ?
P1 C53 1.83(3) . ?
P1 C1 1.83(3) . ?
P1 C7 1.82(3) . ?
N3 C50 1.32(3) . ?
N3 C49 1.33(3) . ?
C51 C50 1.40(3) . ?
C51 C47 1.37(3) . ?
C53 C56 1.53(3) . ?
C8 C7 1.41(4) . ?
C8 C9 1.34(4) . ?
C31 C30 1.34(4) . ?
C31 C32 1.37(4) . ?
C29 C30 1.40(4) . ?
C29 C34 1.44(5) . ?
C56 C54 1.48(3) . ?
C56 C52 1.58(3) . ?
C56 C55 1.55(3) . ?
C15 N1 1.31(4) . ?
C15 C14 1.37(3) . ?
N1 C16 1.37(4) . ?
C42 C41 1.42(4) . ?
C42 C43 1.36(5) . ?
C2 C1 1.38(4) . ?
C2 C3 1.44(4) . ?
C49 C48 1.37(3) . ?
C35 C36 1.37(5) . ?
C35 C40 1.37(4) . ?
C14 C13 1.40(4) . ?
C47 C48 1.35(3) . ?
C36 C37 1.41(4) . ?
C13 C17 1.33(4) . ?
C25 C24 1.42(4) . ?
C25 C26 1.47(5) . ?
C41 C46 1.49(5) . ?
C1 C6 1.39(3) . ?
C23 C24 1.47(5) . ?
C23 C28 1.35(4) . ?
C3 C4 1.36(4) . ?
C6 C5 1.40(3) . ?
C12 C7 1.41(4) . ?
C12 C11 1.37(4) . ?
C38 C39 1.36(4) . ?
C38 C37 1.36(4) . ?
C20 N2 1.32(5) . ?
C20 C19 1.39(5) . ?
C22 C21 1.35(5) . ?
C22 C18 1.45(4) . ?
C5 C4 1.41(4) . ?
C40 C39 1.40(4) . ?
C45 C46 1.32(5) . ?
C45 C44 1.40(7) . ?
C10 C11 1.37(4) . ?
C10 C9 1.37(4) . ?
C28 C27 1.41(4) . ?
C33 C34 1.35(4) . ?
C33 C32 1.42(4) . ?
N2 C21 1.32(5) . ?
C19 C18 1.39(5) . ?
C17 C16 1.39(4) . ?
C27 C26 1.35(5) . ?
C43 C44 1.28(7) . ?

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
P2 Au2 Au1 86.77(18) . . ?
C18 Au2 Au1 95.7(8) . . ?
C18 Au2 P2 177.4(8) . . ?
P1 Au1 Au2 84.54(16) . . ?
C13 Au1 Au2 101.2(7) . . ?
C13 Au1 P1 173.1(9) . . ?
P3 Au3 Au3 96.62(15) . 2 ?
C47 Au3 Au3 89.0(6) . 2 ?
C47 Au3 P3 174.4(6) . . ?
C29 P2 Au2 114.8(10) . . ?
C29 P2 C23 105.2(13) . . ?
C29 P2 C52 107.0(12) . . ?
C23 P2 Au2 111.6(11) . . ?
C23 P2 C52 100.8(13) . . ?
C52 P2 Au2 116.1(10) . . ?
C35 P3 Au3 113.6(8) . . ?
C41 P3 Au3 113.7(12) . . ?
C41 P3 C35 105.2(14) . . ?
C41 P3 C55 104.2(12) . . ?
C55 P3 Au3 116.8(10) . . ?
C55 P3 C35 101.8(11) . . ?
C53 P1 Au1 115.3(8) . . ?
C1 P1 Au1 110.8(9) . . ?
C1 P1 C53 108.4(11) . . ?
C7 P1 Au1 115.6(10) . . ?
C7 P1 C53 103.3(12) . . ?
C7 P1 C1 102.4(13) . . ?
C50 N3 C49 116(2) . . ?
C47 C51 C50 118(2) . . ?
C56 C53 P1 119.9(16) . . ?
C9 C8 C7 121(3) . . ?
C30 C31 C32 120(3) . . ?
C30 C29 P2 121(2) . . ?
C30 C29 C34 115(3) . . ?
C34 C29 P2 124(2) . . ?
C53 C56 C52 112.4(19) . . ?
C53 C56 C55 107.9(19) . . ?
C54 C56 C53 115(2) . . ?
C54 C56 C52 104.6(18) . . ?
C54 C56 C55 110(2) . . ?
C55 C56 C52 107.0(19) . . ?
N1 C15 C14 125(3) . . ?
C15 N1 C16 117(3) . . ?
N3 C50 C51 124(2) . . ?
C43 C42 C41 117(3) . . ?
C1 C2 C3 119(3) . . ?
N3 C49 C48 124(2) . . ?
C36 C35 P3 121(2) . . ?
C36 C35 C40 119(3) . . ?
C40 C35 P3 119(2) . . ?
C15 C14 C13 119(3) . . ?
C51 C47 Au3 122.5(17) . . ?
C48 C47 Au3 119.1(18) . . ?
C48 C47 C51 118(2) . . ?
C35 C36 C37 119(3) . . ?
C14 C13 Au1 117(2) . . ?
C17 C13 Au1 126(2) . . ?
C17 C13 C14 115(3) . . ?
C24 C25 C26 116(3) . . ?
C42 C41 P3 122(2) . . ?
C42 C41 C46 119(3) . . ?
C46 C41 P3 119(3) . . ?
C47 C48 C49 120(2) . . ?
C2 C1 P1 116(2) . . ?
C2 C1 C6 121(3) . . ?
C6 C1 P1 122(2) . . ?
C24 C23 P2 120(2) . . ?
C28 C23 P2 121(2) . . ?
C28 C23 C24 119(3) . . ?
C4 C3 C2 123(3) . . ?
C25 C24 C23 120(3) . . ?
C56 C52 P2 123.7(16) . . ?
C56 C55 P3 121.0(18) . . ?
C1 C6 C5 118(2) . . ?
C11 C12 C7 118(3) . . ?
C8 C7 P1 120(2) . . ?
C8 C7 C12 118(3) . . ?
C12 C7 P1 121(2) . . ?
C31 C30 C29 124(3) . . ?
C39 C38 C37 118(3) . . ?
N2 C20 C19 128(4) . . ?
C21 C22 C18 122(3) . . ?
C6 C5 C4 125(3) . . ?
C35 C40 C39 121(3) . . ?
C46 C45 C44 116(4) . . ?
C3 C4 C5 115(2) . . ?
C11 C10 C9 119(3) . . ?
C38 C39 C40 121(3) . . ?
C23 C28 C27 122(3) . . ?
C34 C33 C32 120(3) . . ?
C20 N2 C21 112(4) . . ?
C20 C19 C18 119(4) . . ?
C10 C11 C12 122(3) . . ?
C33 C34 C29 121(3) . . ?
C31 C32 C33 119(3) . . ?
C13 C17 C16 124(3) . . ?
C8 C9 C10 121(3) . . ?
C26 C27 C28 121(3) . . ?
C38 C37 C36 122(3) . . ?
N2 C21 C22 126(4) . . ?
N1 C16 C17 119(3) . . ?
C45 C46 C41 120(4) . . ?
C27 C26 C25 121(3) . . ?
C44 C43 C42 122(5) . . ?
C43 C44 C45 126(4) . . ?
C22 C18 Au2 126(2) . . ?
C19 C18 Au2 122(3) . . ?
C19 C18 C22 112(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.112 0.890 -0.034 18 1 ' '
2 0.251 -0.058 0.051 369 43 ' '
3 0.250 0.441 -0.029 372 43 ' '
4 0.392 0.387 -0.032 15 1 ' '
5 0.612 0.609 -0.034 17 1 ' '
6 0.751 0.558 0.039 369 43 ' '
7 0.750 0.059 -0.037 371 43 ' '
8 0.892 0.113 -0.032 15 1 ' '
9 0.108 0.387 0.468 15 1 ' '
10 0.392 0.887 0.468 15 1 ' '
11 0.608 0.113 0.468 15 1 ' '
12 0.892 0.613 0.468 15 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
