# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_md126
_database_code_depnum_ccdc_archive 'CCDC 2117887'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu

_vrf_PLAT973_md126               
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       3.25 eA-3  
RESPONSE: truncation error
;
_vrf_PLAT342_md126               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02505 Ang.  
RESPONSE: Crystals diffracted extremely weakly. Multiple attempts were made to grow better diffracting crystals.
;
_vrf_PLAT910_md126               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: Some reflections had to be omitted in the refinement for technical reasons.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H37 Au4 Cl3 N2 P2 S, 1.5(C4 H8 O)'
_chemical_formula_sum            'C47 H49 Au4 Cl3 N2 O1.50 P2 S'
_chemical_formula_weight         1654.10
_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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.7643(13)
_cell_length_b                   12.9640(4)
_cell_length_c                   31.9939(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.695(4)
_cell_angle_gamma                90
_cell_volume                     10842.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37939
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    11.071
_exptl_absorpt_correction_T_max  0.5931
_exptl_absorpt_correction_T_min  0.0814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48035
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_temperature      100.0
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15146
_reflns_number_total             24014
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.783
_refine_diff_density_min         -4.358
_refine_diff_density_rms         0.384
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         24014
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0803
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2324
_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 bond restraints
 C20, C22, C21, C23, C24, N2, P2, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C25 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim N2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B)
4.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C1(H1),
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
  C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
;
_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
S2 S 0.44902(17) 0.5255(3) 0.26057(15) 0.0484(11) Uani 1 1 d . . . . .
P3 P 0.31069(15) 0.5994(3) 0.34253(14) 0.0367(9) Uani 1 1 d . . . . .
N3 N 0.3671(5) 0.3985(8) 0.3430(4) 0.035(3) Uani 1 1 d . . . . .
Cl4 Cl 0.40654(16) 0.7639(3) 0.27369(19) 0.0637(14) Uani 1 1 d . . . . .
N4 N 0.4389(5) 0.3389(8) 0.3974(4) 0.035(3) Uani 1 1 d . . . . .
P4 P 0.50969(15) 0.1740(3) 0.37944(14) 0.0336(9) Uani 1 1 d . . . . .
Cl5 Cl 0.53603(17) 0.6000(3) 0.40682(15) 0.0553(12) Uani 1 1 d . . . . .
Au5 Au 0.36066(2) 0.67036(5) 0.30817(2) 0.04355(18) Uani 1 1 d . . . . .
Cl6 Cl 0.38141(15) 0.2294(3) 0.24859(14) 0.0461(9) Uani 1 1 d . . . . .
Au6 Au 0.40896(2) 0.46629(4) 0.30705(2) 0.03541(15) Uani 1 1 d . . . . .
Au7 Au 0.48516(2) 0.45991(4) 0.39702(2) 0.03743(16) Uani 1 1 d . . . . .
Au8 Au 0.44572(2) 0.20354(4) 0.31549(2) 0.03739(16) Uani 1 1 d . . . . .
C42 C 0.3906(6) 0.3385(11) 0.3758(5) 0.038(3) Uani 1 1 d . . . . .
H42 H 0.370397 0.289757 0.384639 0.045 Uiso 1 1 calc R . . . .
C43 C 0.3114(6) 0.3917(11) 0.3218(5) 0.037(4) Uani 1 1 d . . . . .
C44 C 0.2813(5) 0.4786(10) 0.3197(4) 0.025(3) Uani 1 1 d . . . . .
C45 C 0.2285(5) 0.4693(11) 0.3002(5) 0.036(3) Uani 1 1 d . . . . .
H45 H 0.207414 0.528458 0.297031 0.043 Uiso 1 1 calc R . . . .
C46 C 0.2067(5) 0.3749(12) 0.2854(6) 0.042(4) Uani 1 1 d . . . . .
H46 H 0.170578 0.369518 0.272716 0.051 Uiso 1 1 calc R . . . .
C47 C 0.2370(6) 0.2861(12) 0.2887(5) 0.041(4) Uani 1 1 d . . . . .
H47 H 0.221698 0.220919 0.278806 0.049 Uiso 1 1 calc R . . . .
C48 C 0.2897(6) 0.2962(13) 0.3066(5) 0.043(4) Uani 1 1 d . . . . .
H48 H 0.311098 0.237832 0.308557 0.051 Uiso 1 1 calc R . . . .
C49 C 0.3442(6) 0.5700(11) 0.4014(5) 0.039(4) Uani 1 1 d . . . . .
C50 C 0.3225(7) 0.5035(11) 0.4237(5) 0.043(4) Uani 1 1 d . . . . .
H50 H 0.289527 0.474524 0.409624 0.051 Uiso 1 1 calc R . . . .
C51 C 0.3505(9) 0.4809(14) 0.4673(6) 0.063(6) Uani 1 1 d . . . . .
H51 H 0.337720 0.433046 0.483504 0.076 Uiso 1 1 calc R . . . .
C52 C 0.3988(8) 0.5297(16) 0.4879(7) 0.062(5) Uani 1 1 d . . . . .
H52 H 0.417424 0.515871 0.518237 0.075 Uiso 1 1 calc R . . . .
C53 C 0.4180(9) 0.5935(16) 0.4657(8) 0.073(6) Uani 1 1 d . . . . .
H53 H 0.450840 0.623057 0.479808 0.088 Uiso 1 1 calc R . . . .
C54 C 0.3911(6) 0.6177(13) 0.4225(7) 0.055(5) Uani 1 1 d . . . . .
H54 H 0.404288 0.666651 0.407077 0.066 Uiso 1 1 calc R . . . .
C55 C 0.2598(6) 0.6875(10) 0.3408(5) 0.038(4) Uani 1 1 d . . . . .
C56 C 0.2312(6) 0.6813(11) 0.3690(6) 0.049(5) Uani 1 1 d . . . . .
H56 H 0.237142 0.625948 0.389550 0.058 Uiso 1 1 calc R . . . .
C57 C 0.1948(7) 0.7529(14) 0.3676(7) 0.063(6) Uani 1 1 d . . . . .
H57 H 0.177764 0.749697 0.388830 0.076 Uiso 1 1 calc R . . . .
C58 C 0.1822(6) 0.8309(10) 0.3357(6) 0.046(4) Uani 1 1 d . . . . .
H58 H 0.156019 0.879226 0.334541 0.056 Uiso 1 1 calc R . . . .
C59 C 0.2086(5) 0.8369(12) 0.3055(6) 0.041(4) Uani 1 1 d . . . . .
H59 H 0.201060 0.889471 0.283516 0.049 Uiso 1 1 calc R . . . .
C60 C 0.2465(6) 0.7630(13) 0.3086(6) 0.046(4) Uani 1 1 d . . . . .
H60 H 0.263854 0.765072 0.287586 0.055 Uiso 1 1 calc R . . . .
C61 C 0.4609(5) 0.2647(10) 0.4336(5) 0.036(4) Uani 1 1 d . . . . .
C62 C 0.4951(5) 0.1920(9) 0.4300(5) 0.030(3) Uani 1 1 d . . . . .
C63 C 0.5184(6) 0.1268(11) 0.4662(6) 0.041(4) Uani 1 1 d . . . . .
H63 H 0.542931 0.077122 0.464675 0.049 Uiso 1 1 calc R . . . .
C64 C 0.5050(7) 0.1359(13) 0.5050(6) 0.055(5) Uani 1 1 d . . . . .
H64 H 0.519792 0.091137 0.529523 0.067 Uiso 1 1 calc R . . . .
C65 C 0.4696(6) 0.2114(12) 0.5070(5) 0.044(4) Uani 1 1 d . . . . .
H65 H 0.460878 0.218214 0.533189 0.053 Uiso 1 1 calc R . . . .
C66 C 0.4474(6) 0.2754(13) 0.4718(5) 0.043(4) Uani 1 1 d . . . . .
H66 H 0.423322 0.326157 0.473157 0.052 Uiso 1 1 calc R . . . .
C67 C 0.5651(5) 0.2545(11) 0.3839(6) 0.038(4) Uani 1 1 d . . . . .
C68 C 0.5811(6) 0.2595(12) 0.3473(6) 0.047(4) Uani 1 1 d . . . . .
H68 H 0.562479 0.225998 0.320270 0.057 Uiso 1 1 calc R . . . .
C69 C 0.6252(6) 0.3151(15) 0.3515(8) 0.061(5) Uani 1 1 d . . . . .
H69 H 0.636281 0.319233 0.326568 0.073 Uiso 1 1 calc R . . . .
C70 C 0.6542(7) 0.3655(12) 0.3907(7) 0.053(5) Uani 1 1 d . . . . .
H70 H 0.684206 0.403154 0.392653 0.063 Uiso 1 1 calc R . . . .
C71 C 0.6368(7) 0.3575(12) 0.4265(8) 0.060(6) Uani 1 1 d . . . . .
H71 H 0.655059 0.391848 0.453464 0.072 Uiso 1 1 calc R . . . .
C72 C 0.5935(7) 0.3008(12) 0.4241(7) 0.052(5) Uani 1 1 d . . . . .
H72 H 0.583337 0.293554 0.449474 0.063 Uiso 1 1 calc R . . . .
C73 C 0.5345(7) 0.0451(11) 0.3834(6) 0.045(4) Uani 1 1 d . . . . .
C74 C 0.5004(6) -0.0342(12) 0.3630(5) 0.041(4) Uani 1 1 d . . . . .
H74 H 0.465509 -0.018169 0.347509 0.049 Uiso 1 1 calc R . . . .
C75 C 0.5170(7) -0.1367(12) 0.3652(6) 0.051(5) Uani 1 1 d . . . . .
H75 H 0.494135 -0.190940 0.351419 0.062 Uiso 1 1 calc R . . . .
C76 C 0.5672(8) -0.1550(12) 0.3879(7) 0.058(5) Uani 1 1 d . . . . .
H76 H 0.578966 -0.224175 0.389331 0.070 Uiso 1 1 calc R . . . .
C77 C 0.6022(8) -0.0803(13) 0.4090(7) 0.064(6) Uani 1 1 d . . . . .
H77 H 0.636908 -0.097597 0.424367 0.077 Uiso 1 1 calc R . . . .
C78 C 0.5853(6) 0.0217(13) 0.4074(6) 0.051(5) Uani 1 1 d . . . . .
H78 H 0.608305 0.074538 0.422523 0.061 Uiso 1 1 calc R . . . .
C79 C 0.5032(5) 0.6063(11) 0.2911(6) 0.038(4) Uani 1 1 d . . . . .
H79A H 0.505679 0.666003 0.272581 0.045 Uiso 1 1 calc R . . . .
H79B H 0.498438 0.632819 0.318423 0.045 Uiso 1 1 calc R . . . .
C80 C 0.5517(6) 0.5430(10) 0.3029(6) 0.047(4) Uani 1 1 d . . . . .
H80A H 0.581854 0.587821 0.307245 0.056 Uiso 1 1 calc R . . . .
H80B H 0.556754 0.502938 0.330427 0.056 Uiso 1 1 calc R . . . .
C81 C 0.5436(7) 0.4723(14) 0.2638(7) 0.062(5) Uani 1 1 d . . . . .
H81A H 0.542592 0.512717 0.237287 0.074 Uiso 1 1 calc R . . . .
H81B H 0.571909 0.421910 0.270215 0.074 Uiso 1 1 calc R . . . .
C82 C 0.4939(7) 0.4174(13) 0.2556(7) 0.055(5) Uani 1 1 d . . . . .
H82A H 0.497045 0.362983 0.278053 0.066 Uiso 1 1 calc R . . . .
H82B H 0.481696 0.385997 0.225630 0.066 Uiso 1 1 calc R . . . .
Cl1 Cl 0.10343(15) -0.4320(3) 0.23596(16) 0.0507(11) Uani 1 1 d . . . . .
N1 N 0.1454(5) -0.0683(10) 0.1719(4) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.1245(7) -0.0088(10) 0.1377(5) 0.037(4) Uani 1 1 d . . . . .
H1 H 0.145923 0.037707 0.129136 0.045 Uiso 1 1 calc R . . . .
Au1 Au 0.14898(2) -0.33815(4) 0.20083(2) 0.03899(17) Uani 1 1 d . . . . .
S1 S 0.05256(15) -0.1974(3) 0.24556(14) 0.0395(9) Uani 1 1 d . . . . .
P1 P 0.20185(15) -0.2660(3) 0.16937(14) 0.0334(8) Uani 1 1 d . . . . .
N2 N 0.0748(4) -0.0101(8) 0.1143(4) 0.031(2) Uani 1 1 d . U . . .
Cl2 Cl -0.02344(17) -0.2716(3) 0.09625(14) 0.0479(10) Uani 1 1 d . . . . .
Au2 Au 0.09896(2) -0.13804(4) 0.20361(2) 0.03362(15) Uani 1 1 d . . . . .
P2 P 0.00206(14) 0.1513(3) 0.13117(13) 0.0324(8) Uani 1 1 d . U . . .
C2 C 0.2008(5) -0.0622(11) 0.1942(5) 0.032(3) Uani 1 1 d . . . . .
Cl3 Cl 0.12436(15) 0.0918(3) 0.26551(14) 0.0447(9) Uani 1 1 d . . . . .
Au3 Au 0.02883(2) -0.13283(4) 0.11077(2) 0.03475(15) Uani 1 1 d . . . . .
C3 C 0.2210(6) 0.0323(12) 0.2121(5) 0.041(4) Uani 1 1 d . . . . .
H3 H 0.199327 0.090096 0.210277 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2745(6) 0.0404(12) 0.2333(5) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.289798 0.103229 0.246580 0.051 Uiso 1 1 calc R . . . .
Au4 Au 0.06271(2) 0.11851(4) 0.19718(2) 0.03424(15) Uani 1 1 d . . . . .
C5 C 0.3043(5) -0.0472(11) 0.2341(5) 0.036(4) Uani 1 1 d . . . . .
H5 H 0.340421 -0.041658 0.247489 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2846(6) -0.1383(13) 0.2170(6) 0.044(4) Uani 1 1 d . . . . .
H6 H 0.306485 -0.195612 0.218525 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2308(5) -0.1486(10) 0.1964(5) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.2523(5) -0.3574(11) 0.1729(5) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.2654(6) -0.4335(13) 0.2063(6) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.249827 -0.432420 0.228591 0.055 Uiso 1 1 calc R . . . .
C10 C 0.3006(6) -0.5094(13) 0.2072(5) 0.044(4) Uani 1 1 d . . . . .
H10 H 0.307119 -0.562451 0.228911 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3266(6) -0.5096(13) 0.1768(6) 0.047(4) Uani 1 1 d . . . . .
H11 H 0.351144 -0.561423 0.177747 0.056 Uiso 1 1 calc R . . . .
C12 C 0.3155(7) -0.4307(13) 0.1446(6) 0.057(5) Uani 1 1 d . . . . .
H12 H 0.333059 -0.428456 0.123822 0.069 Uiso 1 1 calc R . . . .
C13 C 0.2798(7) -0.3579(12) 0.1431(7) 0.053(5) Uani 1 1 d . . . . .
H13 H 0.273143 -0.305431 0.121200 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1757(5) -0.2330(10) 0.1108(5) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.1956(6) -0.1548(13) 0.0923(6) 0.043(4) Uani 1 1 d . . . . .
H15 H 0.222163 -0.112480 0.110841 0.052 Uiso 1 1 calc R . . . .
C16 C 0.1777(7) -0.1381(13) 0.0486(6) 0.051(4) Uani 1 1 d . . . . .
H16 H 0.192633 -0.084948 0.036569 0.062 Uiso 1 1 calc R . . . .
C17 C 0.1373(8) -0.1969(14) 0.0195(6) 0.062(6) Uani 1 1 d . . . . .
H17 H 0.125133 -0.184391 -0.011532 0.075 Uiso 1 1 calc R . . . .
C18 C 0.1163(8) -0.2733(16) 0.0381(8) 0.075(6) Uani 1 1 d . . . . .
H18 H 0.088871 -0.313950 0.019642 0.090 Uiso 1 1 calc R . . . .
C19 C 0.1348(6) -0.2906(13) 0.0829(6) 0.049(4) Uani 1 1 d . . . . .
H19 H 0.119638 -0.342679 0.095281 0.058 Uiso 1 1 calc R . . . .
C20 C 0.0546(6) 0.0643(11) 0.0791(5) 0.037(3) Uani 1 1 d . U . . .
C21 C 0.0207(5) 0.1439(10) 0.0833(5) 0.031(3) Uani 1 1 d . U . . .
C22 C 0.0043(6) 0.2094(10) 0.0484(5) 0.035(3) Uani 1 1 d . U . . .
H22 H -0.018081 0.263498 0.050007 0.043 Uiso 1 1 calc R . . . .
C23 C 0.0176(6) 0.2035(12) 0.0104(5) 0.044(3) Uani 1 1 d . U . . .
H23 H 0.003034 0.249028 -0.013838 0.052 Uiso 1 1 calc R . . . .
C24 C 0.0516(6) 0.1320(12) 0.0090(6) 0.045(4) Uani 1 1 d . U . . .
H24 H 0.061971 0.129851 -0.016423 0.054 Uiso 1 1 calc R . . . .
C25 C 0.0726(6) 0.0604(10) 0.0426(5) 0.040(3) Uani 1 1 d . U . . .
H25 H 0.097559 0.011707 0.041141 0.049 Uiso 1 1 calc R . . . .
C26 C -0.0232(5) 0.2796(10) 0.1286(5) 0.028(3) Uani 1 1 d . . . . .
C27 C -0.0722(6) 0.3050(10) 0.1093(5) 0.035(3) Uani 1 1 d . . . . .
H27 H -0.096098 0.251751 0.096380 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0902(7) 0.4078(11) 0.1070(6) 0.049(4) Uani 1 1 d . . . . .
H28 H -0.125612 0.423082 0.093898 0.058 Uiso 1 1 calc R . . . .
C29 C -0.0549(6) 0.4856(12) 0.1245(6) 0.044(4) Uani 1 1 d . . . . .
H29 H -0.066322 0.554854 0.123762 0.053 Uiso 1 1 calc R . . . .
C30 C -0.0039(6) 0.4640(11) 0.1429(5) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.020535 0.517562 0.153689 0.045 Uiso 1 1 calc R . . . .
C31 C 0.0111(6) 0.3618(11) 0.1452(6) 0.041(4) Uani 1 1 d . . . . .
H31 H 0.046371 0.346131 0.158838 0.049 Uiso 1 1 calc R . . . .
C32 C -0.0545(6) 0.0713(11) 0.1209(6) 0.041(4) Uani 1 1 d . . . . .
C33 C -0.0775(6) 0.0280(12) 0.0788(6) 0.050(4) Uani 1 1 d . . . . .
H33 H -0.061204 0.033578 0.057184 0.060 Uiso 1 1 calc R . . . .
C34 C -0.1247(7) -0.0240(14) 0.0682(7) 0.063(5) Uani 1 1 d . . . . .
H34 H -0.140306 -0.053502 0.039671 0.076 Uiso 1 1 calc R . . . .
C35 C -0.1491(7) -0.0316(13) 0.1016(6) 0.051(4) Uani 1 1 d . . . . .
H35 H -0.180428 -0.067536 0.096069 0.062 Uiso 1 1 calc R . . . .
C36 C -0.1243(6) 0.0166(12) 0.1422(7) 0.050(5) Uani 1 1 d . . . . .
H36 H -0.140787 0.015934 0.163855 0.060 Uiso 1 1 calc R . . . .
C37 C -0.0773(6) 0.0650(12) 0.1531(6) 0.042(4) Uani 1 1 d . . . . .
H37 H -0.061216 0.093190 0.181811 0.051 Uiso 1 1 calc R . . . .
C38 C 0.0084(6) -0.0959(10) 0.2480(6) 0.043(4) Uani 1 1 d . . . . .
H38A H 0.018258 -0.066705 0.278268 0.051 Uiso 1 1 calc R . . . .
H38B H 0.008348 -0.039766 0.226958 0.051 Uiso 1 1 calc R . . . .
C39 C -0.0431(7) -0.1453(13) 0.2354(6) 0.050(4) Uani 1 1 d . . . . .
H39A H -0.070241 -0.091907 0.227302 0.060 Uiso 1 1 calc R . . . .
H39B H -0.046206 -0.185745 0.260630 0.060 Uiso 1 1 calc R . . . .
C40 C -0.0487(5) -0.2158(11) 0.1958(5) 0.037(4) Uani 1 1 d . . . . .
H40A H -0.050921 -0.174907 0.169116 0.045 Uiso 1 1 calc R . . . .
H40B H -0.079643 -0.259289 0.189257 0.045 Uiso 1 1 calc R . . . .
C41 C 0.0003(6) -0.2829(10) 0.2105(5) 0.039(4) Uani 1 1 d . . . . .
H41A H 0.008263 -0.307755 0.184263 0.047 Uiso 1 1 calc R . . . .
H41B H -0.004162 -0.343340 0.227732 0.047 Uiso 1 1 calc R . . . .
O1 O 0.1602(6) 0.2295(11) 0.1296(6) 0.095(5) Uani 1 1 d . . . . .
C83 C 0.1666(9) 0.2935(14) 0.1657(8) 0.071(6) Uani 1 1 d . . . . .
H83A H 0.202375 0.290066 0.186282 0.085 Uiso 1 1 calc R . . . .
H83B H 0.143546 0.272497 0.181901 0.085 Uiso 1 1 calc R . . . .
C84 C 0.1536(9) 0.4052(18) 0.1470(11) 0.098(9) Uani 1 1 d . . . . .
H84A H 0.116792 0.421048 0.139720 0.117 Uiso 1 1 calc R . . . .
H84B H 0.174254 0.457592 0.167948 0.117 Uiso 1 1 calc R . . . .
C85 C 0.1686(9) 0.3974(18) 0.1051(11) 0.102(10) Uani 1 1 d . . . . .
H85A H 0.149284 0.447700 0.082318 0.123 Uiso 1 1 calc R . . . .
H85B H 0.205699 0.409405 0.112079 0.123 Uiso 1 1 calc R . . . .
C86 C 0.1547(12) 0.291(2) 0.0901(9) 0.107(9) Uani 1 1 d . . . . .
H86A H 0.118926 0.288126 0.069499 0.128 Uiso 1 1 calc R . . . .
H86B H 0.177467 0.264441 0.074586 0.128 Uiso 1 1 calc R . . . .
O2 O 0.2567(7) 0.0652(12) 0.0864(6) 0.087(5) Uani 1 1 d . . . . .
C87 C 0.2783(12) 0.123(2) 0.1245(10) 0.108(10) Uani 1 1 d . . . . .
H87A H 0.300023 0.077752 0.148535 0.129 Uiso 1 1 calc R . . . .
H87B H 0.251127 0.152631 0.134259 0.129 Uiso 1 1 calc R . . . .
C88 C 0.3099(12) 0.206(2) 0.1150(9) 0.104(9) Uani 1 1 d . . . . .
H88A H 0.291133 0.272623 0.107819 0.125 Uiso 1 1 calc R . . . .
H88B H 0.342623 0.216544 0.139610 0.125 Uiso 1 1 calc R . . . .
C89 C 0.3173(8) 0.1592(18) 0.0760(12) 0.120(13) Uani 1 1 d . . . . .
H89A H 0.346318 0.110197 0.085111 0.144 Uiso 1 1 calc R . . . .
H89B H 0.324177 0.212566 0.056664 0.144 Uiso 1 1 calc R . . . .
C90 C 0.2676(10) 0.103(2) 0.0520(10) 0.094(8) Uani 1 1 d . . . . .
H90A H 0.240747 0.150956 0.034177 0.113 Uiso 1 1 calc R . . . .
H90B H 0.272634 0.047561 0.032578 0.113 Uiso 1 1 calc R . . . .
O3 O 0.3561(7) 0.0962(11) 0.3959(6) 0.092(5) Uani 1 1 d . . . . .
C91 C 0.3474(9) 0.0335(13) 0.3552(8) 0.069(6) Uani 1 1 d . . . . .
H91A H 0.368237 0.059069 0.337652 0.083 Uiso 1 1 calc R . . . .
H91B H 0.310875 0.033708 0.336415 0.083 Uiso 1 1 calc R . . . .
C92 C 0.3646(12) -0.0733(14) 0.3740(10) 0.097(9) Uani 1 1 d . . . . .
H92A H 0.345510 -0.127690 0.353258 0.117 Uiso 1 1 calc R . . . .
H92B H 0.401678 -0.082964 0.379968 0.117 Uiso 1 1 calc R . . . .
C93 C 0.3529(14) -0.075(2) 0.4141(11) 0.119(11) Uani 1 1 d . . . . .
H93A H 0.372967 -0.128619 0.434625 0.143 Uiso 1 1 calc R . . . .
H93B H 0.316031 -0.087643 0.408047 0.143 Uiso 1 1 calc R . . . .
C94 C 0.3681(12) 0.0328(15) 0.4336(9) 0.102(9) Uani 1 1 d . . . . .
H94A H 0.348211 0.052935 0.452819 0.123 Uiso 1 1 calc R . . . .
H94B H 0.405008 0.036100 0.450998 0.123 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
S2 Au6 2.270(4) . ?
S2 C79 1.823(16) . ?
S2 C82 1.917(16) . ?
P3 Au5 2.238(4) . ?
P3 C44 1.802(13) . ?
P3 C49 1.836(17) . ?
P3 C55 1.802(14) . ?
N3 Au6 2.084(13) . ?
N3 C42 1.293(19) . ?
N3 C43 1.467(18) . ?
Cl4 Au5 2.293(4) . ?
N4 Au7 2.030(11) . ?
N4 C42 1.286(18) . ?
N4 C61 1.470(18) . ?
P4 Au8 2.245(4) . ?
P4 C62 1.811(15) . ?
P4 C67 1.825(14) . ?
P4 C73 1.796(17) . ?
Cl5 Au7 2.257(4) . ?
Au5 Au6 2.9716(8) . ?
Cl6 Au8 2.303(4) . ?
Au6 Au7 2.9433(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(19) . ?
C43 C48 1.39(2) . ?
C44 C45 1.392(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.41(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(2) . ?
C49 C54 1.39(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.38(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.43(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.31(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.37(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.39(2) . ?
C55 C60 1.38(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.36(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.40(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.40(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.40(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.369(18) . ?
C61 C66 1.40(2) . ?
C62 C63 1.40(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.42(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.40(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.37(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.39(2) . ?
C67 C72 1.40(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.39(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.40(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.39(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.39(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(19) . ?
C73 C78 1.39(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.40(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.36(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.38(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.40(2) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.51(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.51(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.49(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
Cl1 Au1 2.302(4) . ?
N1 C1 1.301(19) . ?
N1 Au2 2.096(13) . ?
N1 C2 1.466(19) . ?
C1 H1 0.9500 . ?
C1 N2 1.33(2) . ?
Au1 P1 2.245(4) . ?
Au1 Au2 2.9579(8) . ?
S1 Au2 2.284(4) . ?
S1 C38 1.818(15) . ?
S1 C41 1.870(14) . ?
P1 C7 1.800(14) . ?
P1 C8 1.810(15) . ?
P1 C14 1.817(15) . ?
N2 Au3 2.019(11) . ?
N2 C20 1.444(18) . ?
Cl2 Au3 2.259(4) . ?
Au2 Au3 2.9529(9) . ?
P2 Au4 2.254(4) . ?
P2 C21 1.776(14) . ?
P2 C26 1.797(13) . ?
P2 C32 1.817(15) . ?
C2 C3 1.39(2) . ?
C2 C7 1.383(18) . ?
Cl3 Au4 2.304(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.42(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.42(2) . ?
C8 C9 1.41(2) . ?
C8 C13 1.41(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 C19 1.40(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.34(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.37(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.432(19) . ?
C20 C25 1.42(2) . ?
C21 C22 1.35(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.33(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.331(19) . ?
C26 C31 1.41(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.418(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(2) . ?
C32 C37 1.38(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.44(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.40(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(2) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.49(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.53(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.548(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 C83 1.38(2) . ?
O1 C86 1.46(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.56(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.54(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.47(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O2 C87 1.38(3) . ?
O2 C90 1.33(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.49(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.46(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.52(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O3 C91 1.48(2) . ?
O3 C94 1.40(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.52(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.43(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.53(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 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
C79 S2 Au6 110.0(5) . . ?
C79 S2 C82 91.3(8) . . ?
C82 S2 Au6 106.4(6) . . ?
C44 P3 Au5 115.3(5) . . ?
C44 P3 C49 103.9(6) . . ?
C44 P3 C55 107.2(7) . . ?
C49 P3 Au5 113.9(5) . . ?
C55 P3 Au5 109.4(5) . . ?
C55 P3 C49 106.5(7) . . ?
C42 N3 Au6 118.5(10) . . ?
C42 N3 C43 120.3(13) . . ?
C43 N3 Au6 118.0(9) . . ?
C42 N4 Au7 123.1(10) . . ?
C42 N4 C61 120.2(12) . . ?
C61 N4 Au7 114.5(8) . . ?
C62 P4 Au8 116.5(5) . . ?
C62 P4 C67 107.0(7) . . ?
C67 P4 Au8 111.2(5) . . ?
C73 P4 Au8 113.0(6) . . ?
C73 P4 C62 104.7(7) . . ?
C73 P4 C67 103.4(7) . . ?
P3 Au5 Cl4 172.19(15) . . ?
P3 Au5 Au6 89.81(10) . . ?
Cl4 Au5 Au6 97.99(11) . . ?
S2 Au6 Au5 91.69(12) . . ?
S2 Au6 Au7 107.50(12) . . ?
N3 Au6 S2 172.4(3) . . ?
N3 Au6 Au5 91.8(3) . . ?
N3 Au6 Au7 78.5(3) . . ?
Au7 Au6 Au5 101.06(2) . . ?
N4 Au7 Cl5 171.3(4) . . ?
N4 Au7 Au6 77.3(3) . . ?
Cl5 Au7 Au6 108.85(12) . . ?
P4 Au8 Cl6 177.86(14) . . ?
N3 C42 H42 117.1 . . ?
N4 C42 N3 125.9(15) . . ?
N4 C42 H42 117.1 . . ?
C44 C43 N3 119.7(12) . . ?
C44 C43 C48 121.6(14) . . ?
C48 C43 N3 118.6(14) . . ?
C43 C44 P3 120.2(10) . . ?
C43 C44 C45 118.4(13) . . ?
C45 C44 P3 121.4(10) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(14) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(13) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(15) . . ?
C48 C47 H47 120.9 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0(16) . . ?
C47 C48 H48 120.0 . . ?
C50 C49 P3 120.0(12) . . ?
C50 C49 C54 121.7(16) . . ?
C54 C49 P3 118.3(13) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 C49 117.3(17) . . ?
C51 C50 H50 121.3 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(19) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121(2) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120(2) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 120.3 . . ?
C53 C54 C49 119(2) . . ?
C53 C54 H54 120.3 . . ?
C56 C55 P3 123.8(11) . . ?
C60 C55 P3 118.9(12) . . ?
C60 C55 C56 117.2(13) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(15) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.2(16) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.0(14) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 121.0 . . ?
C58 C59 C60 117.9(15) . . ?
C60 C59 H59 121.0 . . ?
C55 C60 C59 123.0(15) . . ?
C55 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C62 C61 N4 119.9(14) . . ?
C62 C61 C66 122.6(14) . . ?
C66 C61 N4 117.4(13) . . ?
C61 C62 P4 122.3(11) . . ?
C61 C62 C63 119.0(14) . . ?
C63 C62 P4 118.6(10) . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.2(13) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.5(15) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.8(15) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 120.6 . . ?
C65 C66 C61 118.8(15) . . ?
C65 C66 H66 120.6 . . ?
C68 C67 P4 117.5(12) . . ?
C68 C67 C72 121.0(15) . . ?
C72 C67 P4 121.1(12) . . ?
C67 C68 H68 121.2 . . ?
C67 C68 C69 117.7(18) . . ?
C69 C68 H68 121.2 . . ?
C68 C69 H69 118.3 . . ?
C68 C69 C70 123.5(19) . . ?
C70 C69 H69 118.3 . . ?
C69 C70 H70 121.7 . . ?
C71 C70 C69 116.6(16) . . ?
C71 C70 H70 121.7 . . ?
C70 C71 H71 119.1 . . ?
C72 C71 C70 122(2) . . ?
C72 C71 H71 119.1 . . ?
C67 C72 H72 120.4 . . ?
C71 C72 C67 119.2(18) . . ?
C71 C72 H72 120.4 . . ?
C74 C73 P4 117.7(13) . . ?
C78 C73 P4 122.3(12) . . ?
C78 C73 C74 119.9(15) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.8(16) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 121.5 . . ?
C76 C75 C74 117.0(16) . . ?
C76 C75 H75 121.5 . . ?
C75 C76 H76 117.8 . . ?
C75 C76 C77 124.5(15) . . ?
C77 C76 H76 117.8 . . ?
C76 C77 H77 120.8 . . ?
C76 C77 C78 118.4(17) . . ?
C78 C77 H77 120.8 . . ?
C73 C78 C77 119.4(16) . . ?
C73 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
S2 C79 H79A 109.9 . . ?
S2 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 S2 109.1(10) . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
C79 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
C81 C80 C79 104.5(15) . . ?
C81 C80 H80A 110.9 . . ?
C81 C80 H80B 110.9 . . ?
C80 C81 H81A 110.1 . . ?
C80 C81 H81B 110.1 . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 C80 107.9(16) . . ?
C82 C81 H81A 110.1 . . ?
C82 C81 H81B 110.1 . . ?
S2 C82 H82A 111.2 . . ?
S2 C82 H82B 111.2 . . ?
C81 C82 S2 102.9(12) . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
H82A C82 H82B 109.1 . . ?
C1 N1 Au2 119.4(11) . . ?
C1 N1 C2 118.3(13) . . ?
C2 N1 Au2 120.2(10) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 N2 123.3(14) . . ?
N2 C1 H1 118.4 . . ?
Cl1 Au1 Au2 96.20(10) . . ?
P1 Au1 Cl1 171.46(14) . . ?
P1 Au1 Au2 91.87(9) . . ?
C38 S1 Au2 107.6(5) . . ?
C38 S1 C41 93.2(7) . . ?
C41 S1 Au2 108.9(6) . . ?
C7 P1 Au1 113.0(5) . . ?
C7 P1 C8 108.2(6) . . ?
C7 P1 C14 104.8(6) . . ?
C8 P1 Au1 108.0(5) . . ?
C8 P1 C14 104.5(7) . . ?
C14 P1 Au1 117.7(5) . . ?
C1 N2 Au3 123.8(9) . . ?
C1 N2 C20 119.2(12) . . ?
C20 N2 Au3 114.3(9) . . ?
N1 Au2 Au1 89.6(3) . . ?
N1 Au2 S1 172.2(4) . . ?
N1 Au2 Au3 78.9(4) . . ?
S1 Au2 Au1 94.92(10) . . ?
S1 Au2 Au3 106.71(11) . . ?
Au3 Au2 Au1 98.45(2) . . ?
C21 P2 Au4 117.1(5) . . ?
C21 P2 C26 103.5(7) . . ?
C21 P2 C32 107.4(7) . . ?
C26 P2 Au4 112.0(5) . . ?
C26 P2 C32 102.7(6) . . ?
C32 P2 Au4 112.9(5) . . ?
C3 C2 N1 117.3(13) . . ?
C7 C2 N1 119.8(12) . . ?
C7 C2 C3 122.8(13) . . ?
N2 Au3 Cl2 171.6(4) . . ?
N2 Au3 Au2 76.8(3) . . ?
Cl2 Au3 Au2 110.42(11) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(14) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.9(14) . . ?
C5 C4 H4 121.0 . . ?
P2 Au4 Cl3 177.67(14) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 C4 123.4(14) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(13) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 P1 119.8(11) . . ?
C2 C7 C6 117.9(13) . . ?
C6 C7 P1 122.1(10) . . ?
C9 C8 P1 120.1(12) . . ?
C13 C8 P1 123.1(12) . . ?
C13 C8 C9 116.8(14) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(16) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(16) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.1(15) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(17) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 118.8 . . ?
C12 C13 C8 122.4(17) . . ?
C12 C13 H13 118.8 . . ?
C15 C14 P1 122.4(11) . . ?
C15 C14 C19 118.2(15) . . ?
C19 C14 P1 119.3(12) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(17) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.3(18) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 121.3 . . ?
C18 C17 C16 117.4(18) . . ?
C18 C17 H17 121.3 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(18) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(17) . . ?
C18 C19 H19 119.4 . . ?
C21 C20 N2 120.2(13) . . ?
C25 C20 N2 117.8(13) . . ?
C25 C20 C21 121.9(13) . . ?
C20 C21 P2 120.7(11) . . ?
C22 C21 P2 124.3(11) . . ?
C22 C21 C20 115.0(13) . . ?
C21 C22 H22 117.5 . . ?
C21 C22 C23 125.0(14) . . ?
C23 C22 H22 117.5 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(15) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 118.2 . . ?
C23 C24 C25 123.7(15) . . ?
C25 C24 H24 118.2 . . ?
C20 C25 H25 121.9 . . ?
C24 C25 C20 116.1(13) . . ?
C24 C25 H25 121.9 . . ?
C27 C26 P2 124.9(11) . . ?
C27 C26 C31 116.3(13) . . ?
C31 C26 P2 118.6(10) . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 122.9(14) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.3(15) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.9(14) . . ?
C31 C30 H30 121.1 . . ?
C26 C31 H31 118.3 . . ?
C30 C31 C26 123.5(14) . . ?
C30 C31 H31 118.3 . . ?
C33 C32 P2 119.4(13) . . ?
C37 C32 P2 119.0(13) . . ?
C37 C32 C33 121.2(15) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(18) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(18) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 121.6 . . ?
C36 C35 C34 116.8(16) . . ?
C36 C35 H35 121.6 . . ?
C35 C36 H36 117.8 . . ?
C37 C36 C35 124.3(17) . . ?
C37 C36 H36 117.8 . . ?
C32 C37 C36 118.1(16) . . ?
C32 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
S1 C38 H38A 110.5 . . ?
S1 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 S1 106.1(10) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
C38 C39 C40 107.4(13) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C39 C40 C41 104.7(13) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
S1 C41 H41A 110.6 . . ?
S1 C41 H41B 110.6 . . ?
C40 C41 S1 105.8(9) . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C83 O1 C86 109.9(17) . . ?
O1 C83 H83A 110.4 . . ?
O1 C83 H83B 110.4 . . ?
O1 C83 C84 107(2) . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C83 C84 H84A 111.7 . . ?
C83 C84 H84B 111.7 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 C83 100.2(19) . . ?
C85 C84 H84A 111.7 . . ?
C85 C84 H84B 111.7 . . ?
C84 C85 H85A 111.1 . . ?
C84 C85 H85B 111.1 . . ?
H85A C85 H85B 109.1 . . ?
C86 C85 C84 103(2) . . ?
C86 C85 H85A 111.1 . . ?
C86 C85 H85B 111.1 . . ?
O1 C86 C85 107(2) . . ?
O1 C86 H86A 110.3 . . ?
O1 C86 H86B 110.3 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.6 . . ?
C90 O2 C87 112(2) . . ?
O2 C87 H87A 109.9 . . ?
O2 C87 H87B 109.9 . . ?
O2 C87 C88 109(2) . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
C87 C88 H88A 112.3 . . ?
C87 C88 H88B 112.3 . . ?
H88A C88 H88B 109.9 . . ?
C89 C88 C87 97(2) . . ?
C89 C88 H88A 112.3 . . ?
C89 C88 H88B 112.3 . . ?
C88 C89 H89A 110.6 . . ?
C88 C89 H89B 110.6 . . ?
C88 C89 C90 106(2) . . ?
H89A C89 H89B 108.8 . . ?
C90 C89 H89A 110.6 . . ?
C90 C89 H89B 110.6 . . ?
O2 C90 C89 100(3) . . ?
O2 C90 H90A 111.7 . . ?
O2 C90 H90B 111.7 . . ?
C89 C90 H90A 111.7 . . ?
C89 C90 H90B 111.7 . . ?
H90A C90 H90B 109.5 . . ?
C94 O3 C91 110.7(15) . . ?
O3 C91 H91A 111.3 . . ?
O3 C91 H91B 111.3 . . ?
O3 C91 C92 102.6(19) . . ?
H91A C91 H91B 109.2 . . ?
C92 C91 H91A 111.3 . . ?
C92 C91 H91B 111.3 . . ?
C91 C92 H92A 111.1 . . ?
C91 C92 H92B 111.1 . . ?
H92A C92 H92B 109.1 . . ?
C93 C92 C91 103.4(19) . . ?
C93 C92 H92A 111.1 . . ?
C93 C92 H92B 111.1 . . ?
C92 C93 H93A 111.0 . . ?
C92 C93 H93B 111.0 . . ?
C92 C93 C94 104(3) . . ?
H93A C93 H93B 109.0 . . ?
C94 C93 H93A 111.0 . . ?
C94 C93 H93B 111.0 . . ?
O3 C94 C93 103(2) . . ?
O3 C94 H94A 111.1 . . ?
O3 C94 H94B 111.1 . . ?
C93 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
H94A C94 H94B 109.0 . . ?

_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 -0.419 0.500 881.7 193.6 thf
2 0.000 -0.239 1.000 881.7 193.6 thf

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_md147
_database_code_depnum_ccdc_archive 'CCDC 2117889'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

# start Validation Reply Form
_vrf_PLAT971_md147               
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From Ag              3.33 eA-3  
RESPONSE: typical fourier truncation error
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H80 Ag2 Au2 N4 P4, 2(C4 H8 O)'
_chemical_formula_sum            'C100 H96 Ag2 Au2 N4 O2 P4'
_chemical_formula_weight         2119.36
_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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   12.1796(5)
_cell_length_b                   12.4715(5)
_cell_length_c                   15.0606(6)
_cell_angle_alpha                85.096(3)
_cell_angle_beta                 71.854(3)
_cell_angle_gamma                80.296(3)
_cell_volume                     2141.46(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23396
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.66
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  0.7041
_exptl_absorpt_correction_T_min  0.5026
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21888
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         1.658
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
 200 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50kV
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9386
_reflns_number_total             11667
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         3.566
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.030
_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)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0792
_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.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C42(H42)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_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
Au Au 0.36428(2) 0.48095(2) 0.32403(2) 0.02386(4) Uani 1 1 d . . . . .
Ag Ag 0.55955(2) 0.49243(2) 0.40052(2) 0.02485(6) Uani 1 1 d . . . . .
P1 P 0.42337(8) 0.29546(7) 0.31014(6) 0.02459(18) Uani 1 1 d . . . . .
P2 P 0.27650(8) 0.47666(8) 0.75325(6) 0.02477(18) Uani 1 1 d . . . . .
N1 N 0.5511(3) 0.3228(2) 0.4442(2) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.4478(3) 0.3310(2) 0.6019(2) 0.0255(6) Uani 1 1 d . . . . .
C1 C 0.5092(3) 0.2766(3) 0.5271(2) 0.0245(7) Uani 1 1 d . . . . .
H1 H 0.524338 0.199555 0.533192 0.029 Uiso 1 1 calc R . . . .
C2 C 0.6199(3) 0.2548(3) 0.3701(2) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.7334(3) 0.2074(3) 0.3654(3) 0.0298(8) Uani 1 1 d . . . . .
H3 H 0.762813 0.213912 0.415896 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8036(4) 0.1509(3) 0.2878(3) 0.0356(9) Uani 1 1 d . . . . .
H4 H 0.880751 0.118382 0.285635 0.043 Uiso 1 1 calc R . . . .
C5 C 0.7632(4) 0.1412(3) 0.2141(3) 0.0361(9) Uani 1 1 d . . . . .
H5 H 0.812805 0.104120 0.160212 0.043 Uiso 1 1 calc R . . . .
C6 C 0.6490(3) 0.1859(3) 0.2186(3) 0.0313(8) Uani 1 1 d . . . . .
H6 H 0.620635 0.178391 0.167779 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5758(3) 0.2415(3) 0.2969(2) 0.0245(7) Uani 1 1 d . . . . .
C8 C 0.3970(3) 0.2429(3) 0.2103(3) 0.0299(8) Uani 1 1 d . . . . .
C9 C 0.3823(3) 0.3143(3) 0.1376(3) 0.0312(8) Uani 1 1 d . . . . .
H9 H 0.381264 0.389967 0.142259 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3692(4) 0.2760(4) 0.0581(3) 0.0390(9) Uani 1 1 d . . . . .
H10 H 0.358498 0.325432 0.008861 0.047 Uiso 1 1 calc R . . . .
C11 C 0.3717(5) 0.1661(4) 0.0509(3) 0.0510(12) Uani 1 1 d . . . . .
H11 H 0.364923 0.139703 -0.004194 0.061 Uiso 1 1 calc R . . . .
C12 C 0.3840(6) 0.0950(4) 0.1225(4) 0.0574(14) Uani 1 1 d . . . . .
H12 H 0.383973 0.019595 0.117489 0.069 Uiso 1 1 calc R . . . .
C13 C 0.3964(5) 0.1322(3) 0.2026(3) 0.0444(11) Uani 1 1 d . . . . .
H13 H 0.404410 0.082327 0.252237 0.053 Uiso 1 1 calc R . . . .
C14 C 0.3424(3) 0.2181(3) 0.4107(2) 0.0279(7) Uani 1 1 d . . . . .
C15 C 0.2320(3) 0.2642(3) 0.4630(3) 0.0325(8) Uani 1 1 d . . . . .
H15 H 0.199656 0.334454 0.445377 0.039 Uiso 1 1 calc R . . . .
C16 C 0.1681(4) 0.2093(4) 0.5407(3) 0.0408(10) Uani 1 1 d . . . . .
H16 H 0.092341 0.241704 0.575911 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2149(4) 0.1075(4) 0.5666(3) 0.0416(10) Uani 1 1 d . . . . .
H17 H 0.171810 0.070143 0.620507 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3244(4) 0.0596(3) 0.5143(3) 0.0389(9) Uani 1 1 d . . . . .
H18 H 0.356439 -0.010938 0.531739 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3872(3) 0.1150(3) 0.4365(3) 0.0305(8) Uani 1 1 d . . . . .
H19 H 0.462004 0.081725 0.400245 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3961(3) 0.2724(3) 0.6849(2) 0.0262(7) Uani 1 1 d . . . . .
C21 C 0.4266(4) 0.1604(3) 0.7001(3) 0.0386(9) Uani 1 1 d . . . . .
H21 H 0.490540 0.121495 0.654953 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3666(5) 0.1049(3) 0.7787(3) 0.0443(11) Uani 1 1 d . . . . .
H22 H 0.388284 0.028583 0.785439 0.053 Uiso 1 1 calc R . . . .
C23 C 0.2761(4) 0.1582(4) 0.8472(3) 0.0426(10) Uani 1 1 d . . . . .
H23 H 0.232650 0.119010 0.899577 0.051 Uiso 1 1 calc R . . . .
C24 C 0.2496(4) 0.2696(3) 0.8387(3) 0.0362(9) Uani 1 1 d . . . . .
H24 H 0.190716 0.307796 0.887773 0.043 Uiso 1 1 calc R . . . .
C25 C 0.3081(3) 0.3281(3) 0.7583(3) 0.0279(7) Uani 1 1 d . . . . .
C26 C 0.1267(3) 0.5029(3) 0.7468(2) 0.0278(7) Uani 1 1 d . . . . .
C27 C 0.0780(3) 0.4271(4) 0.7167(3) 0.0354(9) Uani 1 1 d . . . . .
H27 H 0.120152 0.355914 0.703699 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0324(4) 0.4532(4) 0.7050(3) 0.0418(10) Uani 1 1 d . . . . .
H28 H -0.065231 0.400118 0.684023 0.050 Uiso 1 1 calc R . . . .
C29 C -0.0939(4) 0.5558(4) 0.7238(3) 0.0422(10) Uani 1 1 d . . . . .
H29 H -0.169052 0.573810 0.715323 0.051 Uiso 1 1 calc R . . . .
C30 C -0.0468(4) 0.6323(4) 0.7548(3) 0.0440(10) Uani 1 1 d . . . . .
H30 H -0.089910 0.703004 0.768027 0.053 Uiso 1 1 calc R . . . .
C31 C 0.0635(4) 0.6073(3) 0.7670(3) 0.0379(9) Uani 1 1 d . . . . .
H31 H 0.095571 0.660438 0.788667 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2603(3) 0.5143(3) 0.8723(2) 0.0250(7) Uani 1 1 d . . . . .
C33 C 0.3576(3) 0.5439(3) 0.8890(2) 0.0272(7) Uani 1 1 d . . . . .
H33 H 0.427764 0.545961 0.838909 0.033 Uiso 1 1 calc R . . . .
C34 C 0.3527(3) 0.5702(3) 0.9776(3) 0.0316(8) Uani 1 1 d . . . . .
H34 H 0.419433 0.590630 0.987744 0.038 Uiso 1 1 calc R . . . .
C35 C 0.2517(3) 0.5669(3) 1.0516(3) 0.0320(8) Uani 1 1 d . . . . .
H35 H 0.248703 0.584154 1.112614 0.038 Uiso 1 1 calc R . . . .
C36 C 0.1547(3) 0.5381(4) 1.0353(3) 0.0355(9) Uani 1 1 d . . . . .
H36 H 0.084694 0.535837 1.085513 0.043 Uiso 1 1 calc R . . . .
C37 C 0.1587(3) 0.5128(4) 0.9477(3) 0.0348(9) Uani 1 1 d . . . . .
H37 H 0.091096 0.493871 0.937886 0.042 Uiso 1 1 calc R . . . .
C38 C 0.2935(3) 0.6426(3) 0.3397(2) 0.0260(7) Uani 1 1 d . . . . .
C39 C 0.2040(3) 0.6751(3) 0.4223(2) 0.0299(8) Uani 1 1 d . . . . .
C40 C 0.1519(3) 0.7834(3) 0.4329(3) 0.0335(8) Uani 1 1 d . . . . .
H40 H 0.091355 0.803406 0.488789 0.040 Uiso 1 1 calc R . . . .
C41 C 0.1860(4) 0.8630(3) 0.3642(3) 0.0349(8) Uani 1 1 d . . . . .
C42 C 0.2742(4) 0.8307(3) 0.2841(3) 0.0325(8) Uani 1 1 d . . . . .
H42 H 0.299774 0.884084 0.236499 0.039 Uiso 1 1 calc R . . . .
C43 C 0.3272(3) 0.7229(3) 0.2702(2) 0.0263(7) Uani 1 1 d . . . . .
C44 C 0.4213(3) 0.6970(3) 0.1782(3) 0.0332(8) Uani 1 1 d . . . . .
H44A H 0.491853 0.725612 0.177159 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.393390 0.730784 0.126465 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.439316 0.617980 0.171550 0.050 Uiso 1 1 calc GR . . . .
C45 C 0.1296(5) 0.9809(4) 0.3762(4) 0.0511(12) Uani 1 1 d . . . . .
H45A H 0.183061 1.027740 0.335483 0.077 Uiso 1 1 calc GR . . . .
H45B H 0.112375 0.999763 0.441474 0.077 Uiso 1 1 calc GR . . . .
H45C H 0.056840 0.991356 0.359450 0.077 Uiso 1 1 calc GR . . . .
C46 C 0.1637(4) 0.5924(4) 0.5002(3) 0.0446(11) Uani 1 1 d . . . . .
H46A H 0.125793 0.540675 0.478993 0.067 Uiso 1 1 calc GR . . . .
H46B H 0.108038 0.629824 0.554587 0.067 Uiso 1 1 calc GR . . . .
H46C H 0.231231 0.553234 0.517628 0.067 Uiso 1 1 calc GR . . . .
O O 0.1616(5) 0.9547(4) 1.0193(4) 0.111(2) Uani 1 1 d . . . . .
C47 C 0.1893(7) 0.8473(6) 1.0463(5) 0.100(3) Uani 1 1 d . . . . .
H47A H 0.257352 0.838639 1.070347 0.120 Uiso 1 1 calc R . . . .
H47B H 0.208792 0.799684 0.992542 0.120 Uiso 1 1 calc R . . . .
C48 C 0.0843(7) 0.8181(6) 1.1213(6) 0.095(2) Uani 1 1 d . . . . .
H48A H 0.107352 0.765814 1.167934 0.114 Uiso 1 1 calc R . . . .
H48B H 0.033174 0.785743 1.094579 0.114 Uiso 1 1 calc R . . . .
C49 C 0.0237(6) 0.9250(5) 1.1647(5) 0.0771(18) Uani 1 1 d . . . . .
H49A H -0.060670 0.935557 1.170656 0.092 Uiso 1 1 calc R . . . .
H49B H 0.032973 0.928862 1.227293 0.092 Uiso 1 1 calc R . . . .
C50 C 0.0838(7) 1.0084(6) 1.0979(6) 0.100(3) Uani 1 1 d . . . . .
H50A H 0.025492 1.063003 1.078913 0.120 Uiso 1 1 calc R . . . .
H50B H 0.126917 1.046457 1.128217 0.120 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
Au Ag 2.9756(3) . ?
Au P1 2.3110(9) . ?
Au C38 2.057(4) . ?
Ag Ag 2.9009(5) 2_666 ?
Ag P2 2.5934(9) 2_666 ?
Ag N1 2.171(3) . ?
Ag N2 2.186(3) 2_666 ?
P1 C7 1.819(4) . ?
P1 C8 1.826(4) . ?
P1 C14 1.827(4) . ?
P2 C25 1.828(4) . ?
P2 C26 1.829(4) . ?
P2 C32 1.835(4) . ?
N1 C1 1.315(4) . ?
N1 C2 1.417(4) . ?
N2 C1 1.313(5) . ?
N2 C20 1.416(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(5) . ?
C2 C7 1.401(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.396(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 C19 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(5) . ?
C20 C25 1.412(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(5) . ?
C26 C27 1.372(6) . ?
C26 C31 1.402(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(5) . ?
C32 C37 1.397(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.411(5) . ?
C38 C43 1.400(5) . ?
C39 C40 1.392(5) . ?
C39 C46 1.512(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(6) . ?
C41 C42 1.379(6) . ?
C41 C45 1.515(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C43 C44 1.516(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O C47 1.382(8) . ?
O C50 1.404(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.493(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.506(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.499(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 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 Au Ag 89.15(2) . . ?
C38 Au Ag 95.96(10) . . ?
C38 Au P1 173.80(10) . . ?
Ag Ag Au 102.197(13) 2_666 . ?
P2 Ag Au 100.07(2) 2_666 . ?
P2 Ag Ag 155.08(3) 2_666 2_666 ?
N1 Ag Au 86.53(8) . . ?
N1 Ag Ag 77.99(8) . 2_666 ?
N1 Ag P2 114.56(8) . 2_666 ?
N1 Ag N2 164.18(11) . 2_666 ?
N2 Ag Au 99.72(8) 2_666 . ?
N2 Ag Ag 86.46(8) 2_666 2_666 ?
N2 Ag P2 78.86(8) 2_666 2_666 ?
C7 P1 Au 118.64(11) . . ?
C7 P1 C8 103.47(18) . . ?
C7 P1 C14 104.08(16) . . ?
C8 P1 Au 112.85(12) . . ?
C8 P1 C14 104.20(17) . . ?
C14 P1 Au 112.17(13) . . ?
C25 P2 Ag 97.05(12) . 2_666 ?
C25 P2 C26 103.16(17) . . ?
C25 P2 C32 103.61(16) . . ?
C26 P2 Ag 116.46(11) . 2_666 ?
C26 P2 C32 103.47(16) . . ?
C32 P2 Ag 129.01(12) . 2_666 ?
C1 N1 Ag 131.2(2) . . ?
C1 N1 C2 117.9(3) . . ?
C2 N1 Ag 110.0(2) . . ?
C1 N2 Ag 119.6(2) . 2_666 ?
C1 N2 C20 118.7(3) . . ?
C20 N2 Ag 121.4(2) . 2_666 ?
N1 C1 H1 118.1 . . ?
N2 C1 N1 123.7(3) . . ?
N2 C1 H1 118.1 . . ?
C3 C2 N1 121.2(3) . . ?
C3 C2 C7 119.4(3) . . ?
C7 C2 N1 119.2(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 P1 117.9(3) . . ?
C6 C7 P1 123.0(3) . . ?
C6 C7 C2 119.0(3) . . ?
C9 C8 P1 119.1(3) . . ?
C9 C8 C13 118.7(4) . . ?
C13 C8 P1 122.1(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 118.9(3) . . ?
C19 C14 P1 122.4(3) . . ?
C19 C14 C15 118.7(3) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.9(4) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 N2 124.1(3) . . ?
C21 C20 C25 116.6(3) . . ?
C25 C20 N2 119.3(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.7(4) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 P2 120.2(3) . . ?
C24 C25 P2 119.7(3) . . ?
C24 C25 C20 120.0(3) . . ?
C27 C26 P2 122.4(3) . . ?
C27 C26 C31 119.3(4) . . ?
C31 C26 P2 118.1(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 120.4 . . ?
C30 C31 C26 119.3(4) . . ?
C30 C31 H31 120.4 . . ?
C33 C32 P2 117.5(3) . . ?
C33 C32 C37 117.9(3) . . ?
C37 C32 P2 124.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.2(4) . . ?
C36 C37 H37 119.4 . . ?
C39 C38 Au 119.5(3) . . ?
C43 C38 Au 122.8(3) . . ?
C43 C38 C39 117.6(3) . . ?
C38 C39 C46 120.2(3) . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 C46 119.3(3) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.9(4) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C45 121.7(4) . . ?
C42 C41 C40 117.3(4) . . ?
C42 C41 C45 121.0(4) . . ?
C41 C42 H42 118.7 . . ?
C41 C42 C43 122.5(3) . . ?
C43 C42 H42 118.7 . . ?
C38 C43 C44 122.1(3) . . ?
C42 C43 C38 120.2(3) . . ?
C42 C43 C44 117.6(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O C50 107.7(6) . . ?
O C47 H47A 110.3 . . ?
O C47 H47B 110.3 . . ?
O C47 C48 106.9(6) . . ?
H47A C47 H47B 108.6 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
C47 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
C47 C48 C49 103.9(6) . . ?
H48A C48 H48B 109.0 . . ?
C49 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 109.0 . . ?
C50 C49 C48 104.1(6) . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
O C50 C49 108.2(6) . . ?
O C50 H50A 110.1 . . ?
O C50 H50B 110.1 . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?

_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_md143
_database_code_depnum_ccdc_archive 'CCDC 2117888'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT232_md143               
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cu       --P2       .       12.0 s.u.  
RESPONSE: see general remarks in _publ_section_comment
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C92 H80 Au2 Cu2 N4 P4, 0.5(C4 H8 O), 0.5(C5 H12)'
_chemical_formula_sum            'C96.50 H90 Au2 Cu2 N4 O0.50 P4'
_chemical_formula_weight         1958.61
_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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   35.0732(3)
_cell_length_b                   35.0732(3)
_cell_length_c                   39.2104(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     41771.7(8)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    120689
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      1.16
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  0.5828
_exptl_absorpt_correction_T_min  0.3493
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17586
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            74831
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 203 frames, detector distance = 135 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_voltage           50kV
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7629
_reflns_number_total             8416
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.119
_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)+(0.0431P)²+200.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51A-C50A \\sim C50A-C49A \\sim C49A-C48A
 with sigma of 0.02
 O1B-C51A \\sim O1B-C48A
 with sigma of 0.02
 O1B-C50A \\sim O1B-C49A
 with sigma of 0.04
 C50A-C48A \\sim C51A-C49A
 with sigma of 0.04
 C48B-C49B \\sim C49B-C50B \\sim C50B-C51B
 with sigma of 0.02
 O1A-C48B \\sim O1A-C51B
 with sigma of 0.02
 O1A-C49B \\sim O1A-C50B
 with sigma of 0.04
 C49B-C51B \\sim C48B-C50B
 with sigma of 0.04
 C52A-C53A \\sim C53A-C54A \\sim C54A-C55A \\sim C55A-C56A
 with sigma of 0.02
 C52A-C54A \\sim C54A-C56A \\sim C53A-C55A
 with sigma of 0.04
 C52B-C53B \\sim C53B-C54B \\sim C54B-C55B \\sim C55B-C56B
 with sigma of 0.02
 C52B-C54B \\sim C54B-C56B \\sim C53B-C55B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C56B \\sim C55B \\sim C54B \\sim C53B \\sim C52B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C48A \\sim C49A \\sim C50A \\sim C51A \\sim O1B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C51B \\sim C50B \\sim C49B \\sim C48B \\sim O1A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O1A(0.125) C48B(0.125) H48A(0.125) H48B(0.125) C49B(0.125)
 H49A(0.125) H49B(0.125) C50B(0.125) H50A(0.125) H50B(0.125) C51B(0.125)
 H51A(0.125) H51B(0.125) O1B(0.125) C48A(0.125) H48C(0.125) H48D(0.125)
 C49A(0.125) H49C(0.125) H49D(0.125) C50A(0.125) H50C(0.125) H50D(0.125)
 C51A(0.125) H51C(0.125) H51D(0.125) C52A(0.125) H52A(0.125) H52B(0.125)
 H52C(0.125) C53A(0.125) H53A(0.125) H53B(0.125) C54A(0.125) H54A(0.125)
 H54B(0.125) C55A(0.125) H55A(0.125) H55B(0.125) C56A(0.125) H56A(0.125)
 H56B(0.125) H56C(0.125) C52B(0.125) H52D(0.125) H52E(0.125) H52F(0.125)
 C53B(0.125) H53C(0.125) H53D(0.125) C54B(0.125) H54C(0.125) H54D(0.125)
 C55B(0.125) H55C(0.125) H55D(0.125) C56B(0.125) H56D(0.125) H56E(0.125)
 H56F(0.125)
5.a Free rotating group:
 O1A(C48B,C49B,C50B,C51B), O1B(C48A,C49A,C50A,C51A), C52A(C53A,C54A,C55A,C56A),
  C52B(C53B,C54B,C55B,C56B)
5.b Secondary CH2 refined with riding coordinates:
 C48B(H48A,H48B), C49B(H49A,H49B), C50B(H50A,H50B), C51B(H51A,H51B), C48A(H48C,
 H48D), C49A(H49C,H49D), C50A(H50C,H50D), C51A(H51C,H51D), C53A(H53A,H53B),
 C54A(H54A,H54B), C55A(H55A,H55B), C53B(H53C,H53D), C54B(H54C,H54D), C55B(H55C,
 H55D)
5.c Me refined with riding coordinates:
 C52A(H52A,H52B,H52C), C56A(H56A,H56B,H56C), C52B(H52D,H52E,H52F), C56B(H56D,
 H56E,H56F)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C43(H43)
5.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Au Au 0.21355(2) 0.36472(2) 0.43834(2) 0.03277(6) Uani 1 1 d . . . . .
Cu Cu 0.31113(2) 0.41994(2) 0.44787(2) 0.03194(10) Uani 1 1 d . . . . .
P1 P 0.21439(3) 0.42983(3) 0.44716(2) 0.03205(19) Uani 1 1 d . . . . .
P2 P 0.30708(3) 0.40370(3) 0.50794(2) 0.0364(2) Uani 1 1 d . . . . .
N1 N 0.31176(9) 0.47474(10) 0.44122(7) 0.0313(6) Uani 1 1 d . . . . .
N2 N 0.31433(9) 0.36640(10) 0.44252(7) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.333333 0.50321(15) 0.416667 0.0333(11) Uani 1 2 d S T P . .
H1 H 0.333335 0.530295 0.416668 0.040 Uiso 1 2 calc RS T P . .
C2 C 0.29774(12) 0.49100(12) 0.46867(9) 0.0330(8) Uani 1 1 d . . . . .
C3 C 0.32787(13) 0.52550(13) 0.48907(10) 0.0434(9) Uani 1 1 d . . . . .
H3 H 0.358425 0.539199 0.484078 0.052 Uiso 1 1 calc R . . . .
C4 C 0.31367(15) 0.54009(15) 0.51667(12) 0.0547(12) Uani 1 1 d . . . . .
H4 H 0.334550 0.563520 0.530470 0.066 Uiso 1 1 calc R . . . .
C5 C 0.26955(14) 0.52074(15) 0.52406(11) 0.0496(11) Uani 1 1 d . . . . .
H5 H 0.259995 0.530780 0.542940 0.060 Uiso 1 1 calc R . . . .
C6 C 0.23903(13) 0.48661(13) 0.50399(10) 0.0422(9) Uani 1 1 d . . . . .
H6 H 0.208586 0.473142 0.509328 0.051 Uiso 1 1 calc R . . . .
C7 C 0.25260(11) 0.47184(11) 0.47599(9) 0.0321(7) Uani 1 1 d . . . . .
C8 C 0.21911(12) 0.45968(14) 0.40790(10) 0.0407(9) Uani 1 1 d . . . . .
C9 C 0.23386(15) 0.50413(16) 0.40746(12) 0.0506(10) Uani 1 1 d . . . . .
H9 H 0.243297 0.520537 0.428055 0.061 Uiso 1 1 calc R . . . .
C10 C 0.23508(18) 0.5254(2) 0.37705(15) 0.0704(16) Uani 1 1 d . . . . .
H10 H 0.245453 0.556095 0.376929 0.085 Uiso 1 1 calc R . . . .
C11 C 0.22128(19) 0.5017(3) 0.34744(15) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.221462 0.516017 0.326805 0.101 Uiso 1 1 calc R . . . .
C12 C 0.20729(19) 0.4579(3) 0.34736(13) 0.0750(18) Uani 1 1 d . . . . .
H12 H 0.198319 0.441884 0.326557 0.090 Uiso 1 1 calc R . . . .
C13 C 0.20600(15) 0.43621(19) 0.37757(11) 0.0562(12) Uani 1 1 d . . . . .
H13 H 0.196208 0.405587 0.377360 0.067 Uiso 1 1 calc R . . . .
C14 C 0.15982(11) 0.41529(12) 0.46331(9) 0.0341(8) Uani 1 1 d . . . . .
C15 C 0.13867(13) 0.43841(14) 0.45521(11) 0.0424(9) Uani 1 1 d . . . . .
H15 H 0.153150 0.464215 0.441593 0.051 Uiso 1 1 calc R . . . .
C16 C 0.09599(14) 0.42383(15) 0.46705(12) 0.0491(10) Uani 1 1 d . . . . .
H16 H 0.081479 0.439719 0.461369 0.059 Uiso 1 1 calc R . . . .
C17 C 0.07495(13) 0.38674(15) 0.48682(12) 0.0516(11) Uani 1 1 d . . . . .
H17 H 0.045742 0.376724 0.494459 0.062 Uiso 1 1 calc R . . . .
C18 C 0.09591(14) 0.36407(15) 0.49559(12) 0.0504(11) Uani 1 1 d . . . . .
H18 H 0.081589 0.338823 0.509815 0.060 Uiso 1 1 calc R . . . .
C19 C 0.13799(13) 0.37804(14) 0.48368(11) 0.0437(9) Uani 1 1 d . . . . .
H19 H 0.152190 0.361910 0.489524 0.052 Uiso 1 1 calc R . . . .
C20 C 0.333333 0.35848(15) 0.416667 0.0323(11) Uani 1 2 d S T P . .
H20 H 0.333336 0.331395 0.416665 0.039 Uiso 1 2 calc RS T P . .
C21 C 0.29454(11) 0.33373(12) 0.46793(9) 0.0343(8) Uani 1 1 d . . . . .
C22 C 0.27856(12) 0.28868(13) 0.46170(11) 0.0397(9) Uani 1 1 d . . . . .
H22 H 0.280474 0.279266 0.439368 0.048 Uiso 1 1 calc R . . . .
C23 C 0.26006(14) 0.25781(14) 0.48768(12) 0.0484(10) Uani 1 1 d . . . . .
H23 H 0.250339 0.227732 0.483060 0.058 Uiso 1 1 calc R . . . .
C24 C 0.25565(15) 0.27026(16) 0.51996(13) 0.0553(12) Uani 1 1 d . . . . .
H24 H 0.243505 0.248957 0.537650 0.066 Uiso 1 1 calc R . . . .
C25 C 0.26892(14) 0.31388(15) 0.52673(11) 0.0482(10) Uani 1 1 d . . . . .
H25 H 0.264609 0.322157 0.548836 0.058 Uiso 1 1 calc R . . . .
C26 C 0.28869(12) 0.34600(13) 0.50119(10) 0.0371(8) Uani 1 1 d . . . . .
C27 C 0.35867(12) 0.42421(14) 0.53154(10) 0.0386(8) Uani 1 1 d . . . . .
C28 C 0.38956(14) 0.46872(16) 0.52900(13) 0.0552(11) Uani 1 1 d . . . . .
H28 H 0.384507 0.486983 0.513977 0.066 Uiso 1 1 calc R . . . .
C29 C 0.42768(16) 0.48652(18) 0.54830(15) 0.0680(14) Uani 1 1 d . . . . .
H29 H 0.448627 0.517019 0.546655 0.082 Uiso 1 1 calc R . . . .
C30 C 0.43529(15) 0.45993(18) 0.56997(14) 0.0606(13) Uani 1 1 d . . . . .
H30 H 0.461449 0.472173 0.583232 0.073 Uiso 1 1 calc R . . . .
C31 C 0.40522(15) 0.41608(17) 0.57233(12) 0.0546(11) Uani 1 1 d . . . . .
H31 H 0.410547 0.397869 0.587206 0.066 Uiso 1 1 calc R . . . .
C32 C 0.36722(14) 0.39814(15) 0.55324(11) 0.0458(10) Uani 1 1 d . . . . .
H32 H 0.346612 0.367548 0.554946 0.055 Uiso 1 1 calc R . . . .
C33 C 0.27020(13) 0.40445(14) 0.54083(9) 0.0399(9) Uani 1 1 d . . . . .
C34 C 0.22523(15) 0.3801(2) 0.53634(12) 0.0620(13) Uani 1 1 d . . . . .
H34 H 0.213684 0.361108 0.517165 0.074 Uiso 1 1 calc R . . . .
C35 C 0.19661(17) 0.3827(2) 0.55923(13) 0.0697(15) Uani 1 1 d . . . . .
H35 H 0.165722 0.365068 0.555959 0.084 Uiso 1 1 calc R . . . .
C36 C 0.21274(17) 0.41077(19) 0.58669(11) 0.0614(13) Uani 1 1 d . . . . .
H36 H 0.193202 0.412675 0.602467 0.074 Uiso 1 1 calc R . . . .
C37 C 0.25699(17) 0.4357(2) 0.59092(13) 0.0658(14) Uani 1 1 d . . . . .
H37 H 0.268437 0.455542 0.609596 0.079 Uiso 1 1 calc R . . . .
C38 C 0.28564(16) 0.43254(17) 0.56828(12) 0.0553(12) Uani 1 1 d . . . . .
H38 H 0.316489 0.450096 0.571801 0.066 Uiso 1 1 calc R . . . .
C39 C 0.19895(13) 0.30134(13) 0.42736(10) 0.0373(8) Uani 1 1 d . . . . .
C40 C 0.21231(13) 0.29206(14) 0.39634(10) 0.0393(9) Uani 1 1 d . . . . .
C41 C 0.20338(15) 0.24935(16) 0.38943(11) 0.0496(10) Uani 1 1 d . . . . .
H41 H 0.213123 0.243585 0.368468 0.060 Uiso 1 1 calc R . . . .
C42 C 0.18057(17) 0.21488(15) 0.41238(12) 0.0535(11) Uani 1 1 d . . . . .
C43 C 0.16574(15) 0.22384(15) 0.44194(12) 0.0499(10) Uani 1 1 d . . . . .
H43 H 0.149030 0.200512 0.457434 0.060 Uiso 1 1 calc R . . . .
C44 C 0.17444(13) 0.26614(14) 0.44995(10) 0.0403(9) Uani 1 1 d . . . . .
C45 C 0.15740(16) 0.27287(15) 0.48330(11) 0.0537(11) Uani 1 1 d . . . . .
H45A H 0.182185 0.290262 0.498659 0.081 Uiso 1 1 calc GR . . . .
H45B H 0.137692 0.244207 0.493725 0.081 Uiso 1 1 calc GR . . . .
H45C H 0.141208 0.288513 0.479237 0.081 Uiso 1 1 calc GR . . . .
C46 C 0.1718(2) 0.16867(18) 0.40514(16) 0.0790(17) Uani 1 1 d . . . . .
H46A H 0.186813 0.160486 0.422211 0.118 Uiso 1 1 calc GR . . . .
H46B H 0.182789 0.167734 0.382369 0.118 Uiso 1 1 calc GR . . . .
H46C H 0.140021 0.147949 0.406162 0.118 Uiso 1 1 calc GR . . . .
C47 C 0.23522(15) 0.32713(15) 0.36964(11) 0.0490(10) Uani 1 1 d . . . . .
H47A H 0.213742 0.333001 0.358362 0.074 Uiso 1 1 calc GR . . . .
H47B H 0.248803 0.317062 0.352722 0.074 Uiso 1 1 calc GR . . . .
H47C H 0.258015 0.354163 0.380471 0.074 Uiso 1 1 calc GR . . . .
O1A O 0.0348(9) 0.1748(7) 0.4696(7) 0.065(6) Uiso 0.125 1 d D U . A 2
C48B C 0.0166(12) 0.1332(10) 0.4870(6) 0.094(8) Uiso 0.125 1 d DG U . A 2
H48A H -0.010674 0.126634 0.499226 0.113 Uiso 0.125 1 calc R . . A 2
H48B H 0.038035 0.133725 0.503773 0.113 Uiso 0.125 1 calc R . . A 2
C49B C 0.0069(12) 0.0985(7) 0.4595(9) 0.090(8) Uiso 0.125 1 d DG U . A 2
H49A H -0.023044 0.086924 0.449952 0.108 Uiso 0.125 1 calc R . . A 2
H49B H 0.009807 0.073755 0.468578 0.108 Uiso 0.125 1 calc R . . A 2
C50B C 0.0425(12) 0.1251(10) 0.4329(8) 0.069(7) Uiso 0.125 1 d DG U . A 2
H50A H 0.070880 0.127077 0.438906 0.082 Uiso 0.125 1 calc R . . A 2
H50B H 0.033459 0.112050 0.409839 0.082 Uiso 0.125 1 calc R . . A 2
C51B C 0.0455(12) 0.1702(9) 0.4350(7) 0.074(8) Uiso 0.125 1 d DG U . A 2
H51A H 0.075543 0.193943 0.429247 0.089 Uiso 0.125 1 calc R . . A 2
H51B H 0.024407 0.171595 0.418988 0.089 Uiso 0.125 1 calc R . . A 2
O1B O 0.0396(9) 0.1505(9) 0.4335(5) 0.076(6) Uiso 0.125 1 d D U . B 1
C48A C 0.0449(10) 0.1859(7) 0.4550(7) 0.046(6) Uiso 0.125 1 d DG U . B 1
H48C H 0.024523 0.196293 0.447985 0.055 Uiso 0.125 1 calc R . . B 1
H48D H 0.075461 0.210903 0.453598 0.055 Uiso 0.125 1 calc R . . B 1
C49A C 0.0345(11) 0.1675(10) 0.4913(6) 0.059(7) Uiso 0.125 1 d DG U . B 1
H49C H 0.002697 0.153957 0.496421 0.071 Uiso 0.125 1 calc R . . B 1
H49D H 0.051595 0.190546 0.508394 0.071 Uiso 0.125 1 calc R . . B 1
C50A C 0.0489(12) 0.1327(10) 0.4900(6) 0.079(8) Uiso 0.125 1 d DG U . B 1
H50C H 0.081032 0.146123 0.493543 0.095 Uiso 0.125 1 calc R . . B 1
H50D H 0.033150 0.109339 0.507260 0.095 Uiso 0.125 1 calc R . . B 1
C51A C 0.0356(12) 0.1148(8) 0.4538(7) 0.079(8) Uiso 0.125 1 d DG U . B 1
H51C H 0.055320 0.104366 0.445053 0.095 Uiso 0.125 1 calc R . . B 1
H51D H 0.004983 0.089900 0.453445 0.095 Uiso 0.125 1 calc R . . B 1
C52A C 0.3453(16) 0.6305(15) 0.3788(9) 0.088(13) Uiso 0.125 1 d D U . C -1
H52A H 0.366104 0.646226 0.360271 0.132 Uiso 0.125 1 calc R . . C -1
H52B H 0.342722 0.601590 0.381933 0.132 Uiso 0.125 1 calc R . . C -1
H52C H 0.316435 0.626716 0.373025 0.132 Uiso 0.125 1 calc R . . C -1
C53A C 0.3619(12) 0.6568(13) 0.4115(9) 0.090(11) Uiso 0.125 1 d DG U . C -1
H53A H 0.365126 0.686264 0.407883 0.109 Uiso 0.125 1 calc R . . C -1
H53B H 0.391391 0.661158 0.416784 0.109 Uiso 0.125 1 calc R . . C -1
C54A C 0.3318(14) 0.6351(12) 0.4418(9) 0.105(11) Uiso 0.125 1 d DG U . C -1
H54A H 0.327931 0.605362 0.444989 0.126 Uiso 0.125 1 calc R . . C -1
H54B H 0.302478 0.631429 0.436671 0.126 Uiso 0.125 1 calc R . . C -1
C55A C 0.3486(16) 0.6607(16) 0.4749(9) 0.119(13) Uiso 0.125 1 d DG U . C -1
H55A H 0.377529 0.663613 0.480394 0.143 Uiso 0.125 1 calc R . . C -1
H55B H 0.353232 0.690682 0.471545 0.143 Uiso 0.125 1 calc R . . C -1
C56A C 0.318(2) 0.639(2) 0.5047(10) 0.15(2) Uiso 0.125 1 d DG U . C -1
H56A H 0.330451 0.657342 0.525227 0.223 Uiso 0.125 1 calc R . . C -1
H56B H 0.289296 0.636979 0.499744 0.223 Uiso 0.125 1 calc R . . C -1
H56C H 0.313612 0.609888 0.508599 0.223 Uiso 0.125 1 calc R . . C -1
C52B C 0.370(2) 0.6666(19) 0.4400(11) 0.092(14) Uiso 0.125 1 d D U . D -2
H52D H 0.372882 0.683454 0.419316 0.138 Uiso 0.125 1 calc R . . D -2
H52E H 0.396490 0.663832 0.442579 0.138 Uiso 0.125 1 calc R . . D -2
H52F H 0.344112 0.637193 0.438187 0.138 Uiso 0.125 1 calc R . . D -2
C53B C 0.366(2) 0.6902(16) 0.4708(12) 0.145(16) Uiso 0.125 1 d DG U . D -2
H53C H 0.339318 0.693431 0.467754 0.174 Uiso 0.125 1 calc R . . D -2
H53D H 0.391679 0.720061 0.472144 0.174 Uiso 0.125 1 calc R . . D -2
C54B C 0.3612(16) 0.6661(17) 0.5041(11) 0.155(16) Uiso 0.125 1 d DG U . D -2
H54C H 0.387042 0.662072 0.506710 0.186 Uiso 0.125 1 calc R . . D -2
H54D H 0.334644 0.636445 0.502856 0.186 Uiso 0.125 1 calc R . . D -2
C55B C 0.358(2) 0.690(2) 0.5353(12) 0.165(17) Uiso 0.125 1 d DG U . D -2
H55C H 0.384626 0.719105 0.536916 0.198 Uiso 0.125 1 calc R . . D -2
H55D H 0.332339 0.694554 0.532402 0.198 Uiso 0.125 1 calc R . . D -2
C56B C 0.352(2) 0.665(3) 0.5684(11) 0.15(2) Uiso 0.125 1 d DG U . D -2
H56D H 0.350049 0.682018 0.587470 0.228 Uiso 0.125 1 calc R . . D -2
H56E H 0.325082 0.636301 0.567269 0.228 Uiso 0.125 1 calc R . . D -2
H56F H 0.377413 0.660873 0.571787 0.228 Uiso 0.125 1 calc R . . D -2


_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
Au Cu 2.9960(4) . ?
Au P1 2.2951(9) . ?
Au C39 2.062(4) . ?
Cu Cu 2.7939(9) 12 ?
Cu P2 2.4106(10) . ?
Cu N1 1.929(3) . ?
Cu N2 1.948(3) . ?
P1 C7 1.808(4) . ?
P1 C8 1.822(4) . ?
P1 C14 1.830(4) . ?
P2 C26 1.810(4) . ?
P2 C27 1.829(4) . ?
P2 C33 1.836(4) . ?
N1 C1 1.320(4) . ?
N1 C2 1.416(4) . ?
N2 C20 1.317(4) . ?
N2 C21 1.411(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.406(5) . ?
C3 C4 1.392(6) . ?
C4 C5 1.374(6) . ?
C5 C6 1.384(6) . ?
C6 C7 1.395(5) . ?
C8 C9 1.376(6) . ?
C8 C13 1.388(6) . ?
C9 C10 1.395(7) . ?
C10 C11 1.367(9) . ?
C11 C12 1.361(10) . ?
C12 C13 1.396(7) . ?
C14 C15 1.382(6) . ?
C14 C19 1.390(6) . ?
C15 C16 1.397(6) . ?
C16 C17 1.370(7) . ?
C17 C18 1.370(7) . ?
C18 C19 1.383(6) . ?
C21 C22 1.409(5) . ?
C21 C26 1.420(5) . ?
C22 C23 1.389(6) . ?
C23 C24 1.373(7) . ?
C24 C25 1.384(7) . ?
C25 C26 1.404(5) . ?
C27 C28 1.389(6) . ?
C27 C32 1.387(6) . ?
C28 C29 1.384(7) . ?
C29 C30 1.383(7) . ?
C30 C31 1.365(7) . ?
C31 C32 1.376(6) . ?
C33 C34 1.379(6) . ?
C33 C38 1.374(6) . ?
C34 C35 1.383(7) . ?
C35 C36 1.375(7) . ?
C36 C37 1.358(7) . ?
C37 C38 1.386(7) . ?
C39 C40 1.399(5) . ?
C39 C44 1.410(6) . ?
C40 C41 1.395(6) . ?
C40 C47 1.505(6) . ?
C41 C42 1.395(7) . ?
C42 C43 1.370(6) . ?
C42 C46 1.517(6) . ?
C43 C44 1.393(6) . ?
C44 C45 1.505(6) . ?
O1A C48B 1.4408 . ?
O1A C51B 1.4357 . ?
C48B C49B 1.5295 . ?
C49B C50B 1.5360 . ?
C50B C51B 1.5357 . ?
O1B C48A 1.4348 . ?
O1B C51A 1.4318 . ?
C48A C49A 1.5299 . ?
C49A C50A 1.5370 . ?
C50A C51A 1.5274 . ?
C52A C53A 1.5155 . ?
C53A C54A 1.5186 . ?
C54A C55A 1.5192 . ?
C55A C56A 1.5144 . ?
C52B C53B 1.5177 . ?
C53B C54B 1.5206 . ?
C54B C55B 1.5207 . ?
C55B C56B 1.5176 . ?

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 Au Cu 84.01(2) . . ?
C39 Au Cu 108.10(10) . . ?
C39 Au P1 167.67(10) . . ?
Cu Cu Au 111.62(2) 12 . ?
P2 Cu Au 93.20(3) . . ?
P2 Cu Cu 151.67(3) . 12 ?
N1 Cu Au 93.87(9) . . ?
N1 Cu Cu 82.93(8) . 12 ?
N1 Cu P2 109.73(9) . . ?
N1 Cu N2 165.63(12) . . ?
N2 Cu Au 87.77(8) . . ?
N2 Cu Cu 83.20(9) . 12 ?
N2 Cu P2 84.39(9) . . ?
C7 P1 Au 122.72(13) . . ?
C7 P1 C8 104.04(18) . . ?
C7 P1 C14 104.87(16) . . ?
C8 P1 Au 113.36(14) . . ?
C8 P1 C14 103.55(17) . . ?
C14 P1 Au 106.47(12) . . ?
C26 P2 Cu 93.86(12) . . ?
C26 P2 C27 104.08(18) . . ?
C26 P2 C33 105.00(19) . . ?
C27 P2 Cu 118.14(13) . . ?
C27 P2 C33 101.79(18) . . ?
C33 P2 Cu 129.91(13) . . ?
C1 N1 Cu 124.7(3) . . ?
C1 N1 C2 115.6(3) . . ?
C2 N1 Cu 117.7(2) . . ?
C20 N2 Cu 124.4(3) . . ?
C20 N2 C21 117.9(3) . . ?
C21 N2 Cu 117.7(2) . . ?
N1 C1 N1 123.9(5) . 12 ?
C3 C2 N1 121.4(3) . . ?
C3 C2 C7 118.8(3) . . ?
C7 C2 N1 119.8(3) . . ?
C4 C3 C2 120.7(4) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 C6 120.0(4) . . ?
C5 C6 C7 120.6(4) . . ?
C2 C7 P1 117.4(3) . . ?
C6 C7 P1 122.9(3) . . ?
C6 C7 C2 119.7(3) . . ?
C9 C8 P1 122.5(3) . . ?
C9 C8 C13 119.1(4) . . ?
C13 C8 P1 118.4(4) . . ?
C8 C9 C10 120.6(5) . . ?
C11 C10 C9 119.7(6) . . ?
C12 C11 C10 120.4(5) . . ?
C11 C12 C13 120.6(6) . . ?
C8 C13 C12 119.6(5) . . ?
C15 C14 P1 123.4(3) . . ?
C15 C14 C19 118.6(3) . . ?
C19 C14 P1 117.9(3) . . ?
C14 C15 C16 120.0(4) . . ?
C17 C16 C15 120.3(4) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C19 119.8(4) . . ?
C18 C19 C14 121.1(4) . . ?
N2 C20 N2 124.7(5) . 12 ?
N2 C21 C26 119.3(3) . . ?
C22 C21 N2 123.1(3) . . ?
C22 C21 C26 117.5(3) . . ?
C23 C22 C21 121.1(4) . . ?
C24 C23 C22 120.8(4) . . ?
C23 C24 C25 120.0(4) . . ?
C24 C25 C26 120.6(4) . . ?
C21 C26 P2 116.6(3) . . ?
C25 C26 P2 123.3(3) . . ?
C25 C26 C21 120.0(4) . . ?
C28 C27 P2 117.9(3) . . ?
C32 C27 P2 123.3(3) . . ?
C32 C27 C28 118.7(4) . . ?
C29 C28 C27 120.2(4) . . ?
C30 C29 C28 120.0(5) . . ?
C31 C30 C29 120.0(4) . . ?
C30 C31 C32 120.3(4) . . ?
C31 C32 C27 120.8(4) . . ?
C34 C33 P2 119.8(3) . . ?
C38 C33 P2 122.2(3) . . ?
C38 C33 C34 117.6(4) . . ?
C33 C34 C35 121.3(5) . . ?
C36 C35 C34 120.2(5) . . ?
C37 C36 C35 119.0(4) . . ?
C36 C37 C38 120.7(5) . . ?
C33 C38 C37 121.1(4) . . ?
C40 C39 Au 120.1(3) . . ?
C40 C39 C44 118.1(4) . . ?
C44 C39 Au 121.8(3) . . ?
C39 C40 C47 121.2(4) . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 C47 118.9(4) . . ?
C42 C41 C40 121.9(4) . . ?
C41 C42 C46 121.8(5) . . ?
C43 C42 C41 117.8(4) . . ?
C43 C42 C46 120.4(5) . . ?
C42 C43 C44 121.9(4) . . ?
C39 C44 C45 121.7(4) . . ?
C43 C44 C39 120.3(4) . . ?
C43 C44 C45 118.1(4) . . ?
C51B O1A C48B 110.0 . . ?
O1A C48B C49B 106.3 . . ?
C48B C49B C50B 101.9 . . ?
C51B C50B C49B 101.7 . . ?
O1A C51B C50B 106.3 . . ?
C51A O1B C48A 110.1 . . ?
O1B C48A C49A 106.3 . . ?
C48A C49A C50A 101.6 . . ?
C51A C50A C49A 101.7 . . ?
O1B C51A C50A 106.4 . . ?
C52A C53A C54A 113.4 . . ?
C53A C54A C55A 113.8 . . ?
C56A C55A C54A 113.4 . . ?
C52B C53B C54B 112.8 . . ?
C53B C54B C55B 113.6 . . ?
C56B C55B C54B 113.5 . . ?

_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_md183
_database_code_depnum_ccdc_archive 'CCDC 2117890'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
# start Validation Reply Form
_vrf_PLAT971_md183               
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From Au02            2.76 eA-3  
RESPONSE: see _publ_section_comment
;
_vrf_PLAT972_md183               
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Au03           -2.74 eA-3  
RESPONSE: see _publ_section_comment
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H58 Au6 F20 N4 P4, C4 H10 O'
_chemical_formula_sum            'C102 H68 Au6 F20 N4 O P4'
_chemical_formula_weight         3051.28
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0505(7)
_cell_length_b                   22.6822(7)
_cell_length_c                   13.1960(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.353(3)
_cell_angle_gamma                90
_cell_volume                     5035.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25789
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      1.51
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    8.857
_exptl_absorpt_correction_T_max  0.5359
_exptl_absorpt_correction_T_min  0.1581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0540
0 -10 1 0.0550
-3 2 9 0.1950
2 -3 -7 0.0770
7 -3 1 0.0290
-7 3 -1 0.0140

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27656
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.507
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
 226 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9714
_reflns_number_total             13692
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         13692
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      0.980
_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)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1323
_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
O \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Others
 Fixed Sof: O(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5)
 H51C(0.5) C52(0.5) H52A(0.5) H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C52(H52A,H52B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.58393(2) 0.49807(2) 0.54587(2) 0.01950(7) Uani 1 1 d . . . . .
C1 C 0.7231(5) 0.5841(4) 0.7130(7) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.719954 0.576876 0.641512 0.045 Uiso 1 1 calc R U . . .
F1 F 0.5012(3) 0.34083(19) 0.6578(4) 0.0359(11) Uani 1 1 d . . . . .
N1 N 0.3923(4) 0.5554(2) 0.5732(4) 0.0195(12) Uani 1 1 d . . . . .
P1 P 0.56364(12) 0.55298(8) 0.68086(14) 0.0206(4) Uani 1 1 d . . . . .
Au2 Au 0.34190(2) 0.41210(2) 0.57628(2) 0.02256(8) Uani 1 1 d . . . . .
C2 C 0.7939(6) 0.6018(5) 0.7696(8) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.839670 0.606062 0.737633 0.060 Uiso 1 1 calc R U . . .
F2 F 0.5451(3) 0.2309(2) 0.6266(4) 0.0395(12) Uani 1 1 d . . . . .
N2 N 0.2986(4) 0.4912(3) 0.6279(5) 0.0229(13) Uani 1 1 d . . . . .
P2 P 0.16356(12) 0.59239(8) 0.60048(15) 0.0218(4) Uani 1 1 d . . . . .
Au3 Au 0.20024(2) 0.58042(2) 0.44291(2) 0.02435(8) Uani 1 1 d . . . . .
C3 C 0.7985(6) 0.6133(5) 0.8728(8) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.847269 0.626212 0.911786 0.057 Uiso 1 1 calc R U . . .
F3 F 0.4494(4) 0.15796(19) 0.5006(4) 0.0421(13) Uani 1 1 d . . . . .
C4 C 0.7315(6) 0.6061(5) 0.9204(7) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.734922 0.612881 0.992051 0.053 Uiso 1 1 calc R U . . .
F4 F 0.3065(4) 0.1973(2) 0.4013(4) 0.0440(14) Uani 1 1 d . . . . .
C5 C 0.6603(6) 0.5888(4) 0.8620(7) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.614003 0.585272 0.892941 0.044 Uiso 1 1 calc R U . . .
F5 F 0.2600(3) 0.3073(2) 0.4317(4) 0.0399(12) Uani 1 1 d . . . . .
C6 C 0.6567(5) 0.5768(3) 0.7584(6) 0.0239(16) Uani 1 1 d . . . . .
F6 F 0.0899(4) 0.5205(3) 0.2578(4) 0.0578(16) Uani 1 1 d . . . . .
C7 C 0.4995(5) 0.4580(3) 0.7689(6) 0.0268(17) Uani 1 1 d . . . . .
H7 H 0.527189 0.434650 0.726518 0.032 Uiso 1 1 calc R U . . .
F7 F 0.1005(4) 0.5060(3) 0.0577(4) 0.0649(19) Uani 1 1 d . . . . .
C8 C 0.4513(5) 0.4317(3) 0.8319(6) 0.0275(17) Uani 1 1 d . . . . .
H8 H 0.446688 0.389926 0.832625 0.033 Uiso 1 1 calc R U . . .
F8 F 0.2298(4) 0.5471(3) -0.0165(4) 0.0562(16) Uani 1 1 d . . . . .
C9 C 0.4101(5) 0.4651(4) 0.8931(6) 0.0328(19) Uani 1 1 d . . . . .
H9 H 0.376862 0.446254 0.934468 0.039 Uiso 1 1 calc R U . . .
F9 F 0.3462(3) 0.6053(2) 0.1092(4) 0.0447(13) Uani 1 1 d . . . . .
C10 C 0.4172(5) 0.5264(4) 0.8946(6) 0.0334(19) Uani 1 1 d . . . . .
H10 H 0.389243 0.549534 0.936962 0.040 Uiso 1 1 calc R U . . .
F10 F 0.3383(3) 0.61773(19) 0.3100(3) 0.0302(10) Uani 1 1 d . . . . .
C11 C 0.4663(4) 0.5532(3) 0.8323(5) 0.0221(15) Uani 1 1 d . . . . .
H11 H 0.472370 0.594823 0.832921 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5063(4) 0.5185(3) 0.7694(5) 0.0226(15) Uani 1 1 d . . . . .
C13 C 0.5065(5) 0.6186(3) 0.6440(5) 0.0216(15) Uani 1 1 d . . . . .
C14 C 0.5357(5) 0.6749(3) 0.6714(5) 0.0213(15) Uani 1 1 d . . . . .
H14 H 0.588785 0.679399 0.705846 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4877(5) 0.7250(3) 0.6486(6) 0.0252(16) Uani 1 1 d . . . . .
H15 H 0.507430 0.763078 0.668853 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4121(5) 0.7180(3) 0.5970(6) 0.0267(17) Uani 1 1 d . . . . .
H16 H 0.379959 0.752008 0.580715 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3805(5) 0.6627(3) 0.5673(5) 0.0239(15) Uani 1 1 d . . . . .
H17 H 0.328295 0.658953 0.529711 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4273(5) 0.6131(3) 0.5942(6) 0.0224(15) Uani 1 1 d . . . . .
C19 C 0.3368(4) 0.5421(3) 0.6267(5) 0.0170(13) Uani 1 1 d . . . . .
H19 H 0.321931 0.572403 0.669577 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2367(5) 0.4861(3) 0.6855(5) 0.0213(15) Uani 1 1 d . . . . .
C21 C 0.2331(5) 0.4356(3) 0.7437(6) 0.0270(16) Uani 1 1 d . . . . .
H21 H 0.273138 0.406392 0.743788 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1741(5) 0.4260(3) 0.8014(6) 0.0289(17) Uani 1 1 d . . . . .
H22 H 0.174535 0.390740 0.840395 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1132(5) 0.4674(3) 0.8036(6) 0.0287(17) Uani 1 1 d . . . . .
H23 H 0.072474 0.461108 0.843733 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1149(4) 0.5181(3) 0.7444(6) 0.0241(15) Uani 1 1 d . . . . .
H24 H 0.074358 0.546905 0.744259 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1753(5) 0.5278(3) 0.6846(5) 0.0211(15) Uani 1 1 d . . . . .
C26 C 0.2044(5) 0.6536(3) 0.6801(6) 0.0235(15) Uani 1 1 d . . . . .
C27 C 0.2025(5) 0.7099(4) 0.6370(7) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.181439 0.715239 0.566390 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2309(6) 0.7578(4) 0.6963(8) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.228995 0.796019 0.666421 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2625(6) 0.7505(4) 0.8000(8) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.281632 0.783350 0.841322 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2653(6) 0.6936(4) 0.8420(7) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.288008 0.687852 0.911968 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2357(5) 0.6463(4) 0.7835(6) 0.0315(19) Uani 1 1 d . . . . .
H31 H 0.236538 0.608242 0.813697 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0580(5) 0.6070(3) 0.5766(6) 0.0230(15) Uani 1 1 d . . . . .
C33 C 0.0113(5) 0.5763(4) 0.4959(6) 0.0293(18) Uani 1 1 d . . . . .
H33 H 0.036095 0.549045 0.456493 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0703(6) 0.5848(4) 0.4725(7) 0.039(2) Uani 1 1 d . . . . .
H34 H -0.101118 0.563430 0.418204 0.046 Uiso 1 1 calc R U . . .
C35 C -0.1065(5) 0.6254(4) 0.5303(8) 0.039(2) Uani 1 1 d . . . . .
H35 H -0.162313 0.631377 0.515608 0.047 Uiso 1 1 calc R U . . .
C36 C -0.0611(6) 0.6567(4) 0.6087(8) 0.045(2) Uani 1 1 d . . . . .
H36 H -0.086128 0.684693 0.646527 0.055 Uiso 1 1 calc R U . . .
C37 C 0.0202(5) 0.6479(3) 0.6331(7) 0.0297(18) Uani 1 1 d . . . . .
H37 H 0.050427 0.669346 0.687730 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3774(5) 0.3303(3) 0.5459(6) 0.0287(17) Uani 1 1 d . . . . .
C39 C 0.4486(5) 0.3069(3) 0.5935(6) 0.0293(18) Uani 1 1 d . . . . .
C40 C 0.4737(5) 0.2497(4) 0.5814(6) 0.0283(17) Uani 1 1 d . . . . .
C41 C 0.4242(6) 0.2133(3) 0.5166(6) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.3531(6) 0.2327(3) 0.4680(6) 0.034(2) Uani 1 1 d . . . . .
C43 C 0.3307(5) 0.2915(3) 0.4826(6) 0.0291(17) Uani 1 1 d . . . . .
C44 C 0.2134(5) 0.5688(3) 0.2932(6) 0.0276(17) Uani 1 1 d . . . . .
C45 C 0.1568(6) 0.5414(4) 0.2243(7) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.1604(6) 0.5341(5) 0.1227(7) 0.044(2) Uani 1 1 d . . . . .
C47 C 0.2252(6) 0.5545(4) 0.0837(7) 0.040(2) Uani 1 1 d . . . . .
C48 C 0.2842(5) 0.5827(4) 0.1484(6) 0.0314(18) Uani 1 1 d . . . . .
C49 C 0.2777(5) 0.5889(3) 0.2505(7) 0.0314(18) Uani 1 1 d . . . . .
O O 0.0296(8) 0.7710(5) 0.3434(9) 0.037(3) Uani 0.5 1 d . U P A 1
C50 C 0.0285(16) 0.8015(9) 0.4378(14) 0.057(6) Uani 0.5 1 d . U P A 1
H50A H -0.021850 0.792078 0.462592 0.068 Uiso 0.5 1 calc R U P A 1
H50B H 0.072648 0.786520 0.489493 0.068 Uiso 0.5 1 calc R U P A 1
C51 C 0.0355(11) 0.8634(8) 0.4314(14) 0.039(4) Uani 0.5 1 d . U P A 1
H51A H 0.089979 0.873683 0.423467 0.058 Uiso 0.5 1 calc R U P A 1
H51B H 0.022818 0.881508 0.494186 0.058 Uiso 0.5 1 calc R U P A 1
H51C H -0.001537 0.877970 0.371998 0.058 Uiso 0.5 1 calc R U P A 1
C52 C 0.0211(17) 0.7092(9) 0.3321(19) 0.066(7) Uani 0.5 1 d . U P A 1
H52A H 0.064080 0.690826 0.381544 0.079 Uiso 0.5 1 calc R U P A 1
H52B H -0.029699 0.698294 0.354433 0.079 Uiso 0.5 1 calc R U P A 1
C53 C 0.0218(11) 0.6830(7) 0.2391(14) 0.032(4) Uani 0.5 1 d . U P A 1
H53A H -0.021338 0.699114 0.188624 0.048 Uiso 0.5 1 calc R U P A 1
H53B H 0.014489 0.640368 0.245390 0.048 Uiso 0.5 1 calc R U P A 1
H53C H 0.072884 0.690690 0.216627 0.048 Uiso 0.5 1 calc R U 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 2.9221(6) 3_666 ?
Au1 N1 2.076(5) 3_666 ?
Au1 P1 2.2459(18) . ?
Au1 Au2 3.0017(4) 3_666 ?
C1 H1 0.9500 . ?
C1 C2 1.372(13) . ?
C1 C6 1.376(11) . ?
F1 C39 1.367(9) . ?
N1 C18 1.448(9) . ?
N1 C19 1.305(9) . ?
P1 C6 1.824(8) . ?
P1 C12 1.817(7) . ?
P1 C13 1.803(7) . ?
Au2 N2 2.095(6) . ?
Au2 C38 2.013(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(14) . ?
F2 C40 1.335(9) . ?
N2 C19 1.328(9) . ?
N2 C20 1.402(9) . ?
P2 Au3 2.2828(19) . ?
P2 C25 1.829(7) . ?
P2 C26 1.811(7) . ?
P2 C32 1.807(8) . ?
Au3 C44 2.041(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(14) . ?
F3 C41 1.354(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(13) . ?
F4 C42 1.351(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(11) . ?
F5 C43 1.330(10) . ?
F6 C45 1.373(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(11) . ?
C7 C12 1.377(10) . ?
F7 C46 1.379(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(12) . ?
F8 C47 1.347(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(13) . ?
F9 C48 1.351(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(10) . ?
F10 C49 1.358(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(10) . ?
C13 C14 1.397(10) . ?
C13 C18 1.407(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(10) . ?
C20 C25 1.411(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.414(10) . ?
C26 C27 1.396(11) . ?
C26 C31 1.392(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(11) . ?
C32 C37 1.409(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(12) . ?
C38 C43 1.374(11) . ?
C39 C40 1.384(11) . ?
C40 C41 1.376(12) . ?
C41 C42 1.349(13) . ?
C42 C43 1.408(11) . ?
C44 C45 1.362(12) . ?
C44 C49 1.390(12) . ?
C45 C46 1.363(12) . ?
C46 C47 1.371(14) . ?
C47 C48 1.369(13) . ?
C48 C49 1.378(12) . ?
O C50 1.43(2) . ?
O C52 1.41(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.41(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.37(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
Au1 Au1 Au2 103.118(14) 3_666 3_666 ?
N1 Au1 Au1 90.13(17) 3_666 3_666 ?
N1 Au1 P1 176.66(18) 3_666 . ?
N1 Au1 Au2 80.73(16) 3_666 3_666 ?
P1 Au1 Au1 92.60(5) . 3_666 ?
P1 Au1 Au2 100.50(5) . 3_666 ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.8(8) . . ?
C6 C1 H1 119.6 . . ?
C18 N1 Au1 123.2(4) . 3_666 ?
C19 N1 Au1 121.5(5) . 3_666 ?
C19 N1 C18 114.7(6) . . ?
C6 P1 Au1 112.2(3) . . ?
C12 P1 Au1 116.1(3) . . ?
C12 P1 C6 106.1(3) . . ?
C13 P1 Au1 113.0(2) . . ?
C13 P1 C6 106.8(3) . . ?
C13 P1 C12 101.8(3) . . ?
N2 Au2 Au1 78.18(18) . 3_666 ?
C38 Au2 Au1 110.6(2) . 3_666 ?
C38 Au2 N2 170.9(3) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C19 N2 Au2 122.8(5) . . ?
C19 N2 C20 119.5(6) . . ?
C20 N2 Au2 116.2(5) . . ?
C25 P2 Au3 116.0(2) . . ?
C26 P2 Au3 118.9(3) . . ?
C26 P2 C25 105.5(3) . . ?
C32 P2 Au3 106.0(2) . . ?
C32 P2 C25 105.1(4) . . ?
C32 P2 C26 103.8(4) . . ?
C44 Au3 P2 170.5(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(9) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 P1 119.6(6) . . ?
C1 C6 C5 119.9(8) . . ?
C5 C6 P1 120.5(6) . . ?
C8 C7 H7 120.6 . . ?
C12 C7 H7 120.6 . . ?
C12 C7 C8 118.8(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(8) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(8) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 P1 118.6(6) . . ?
C7 C12 C11 120.9(7) . . ?
C11 C12 P1 120.3(6) . . ?
C14 C13 P1 122.0(6) . . ?
C14 C13 C18 118.5(7) . . ?
C18 C13 P1 119.2(5) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.2(7) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(7) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 N1 120.3(6) . . ?
C17 C18 N1 118.7(7) . . ?
C17 C18 C13 121.0(6) . . ?
N1 C19 N2 127.4(6) . . ?
N1 C19 H19 116.3 . . ?
N2 C19 H19 116.3 . . ?
N2 C20 C25 124.3(6) . . ?
C21 C20 N2 118.3(7) . . ?
C21 C20 C25 117.4(7) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.7(8) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(7) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.3(7) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.7(7) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 P2 123.4(5) . . ?
C20 C25 C24 119.9(7) . . ?
C24 C25 P2 116.5(6) . . ?
C27 C26 P2 118.9(6) . . ?
C31 C26 P2 121.8(6) . . ?
C31 C26 C27 119.2(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(9) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(9) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(9) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(9) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.5(8) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P2 117.8(6) . . ?
C33 C32 C37 118.4(7) . . ?
C37 C32 P2 123.8(6) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(8) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(8) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(9) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 119.9(8) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 Au2 122.3(6) . . ?
C43 C38 Au2 123.3(6) . . ?
C43 C38 C39 114.3(7) . . ?
F1 C39 C38 120.5(7) . . ?
F1 C39 C40 114.5(8) . . ?
C38 C39 C40 125.0(8) . . ?
F2 C40 C39 121.7(8) . . ?
F2 C40 C41 120.6(7) . . ?
C41 C40 C39 117.7(8) . . ?
F3 C41 C40 118.3(8) . . ?
C42 C41 F3 120.8(8) . . ?
C42 C41 C40 120.8(8) . . ?
F4 C42 C43 120.5(8) . . ?
C41 C42 F4 120.2(7) . . ?
C41 C42 C43 119.2(8) . . ?
F5 C43 C38 121.4(7) . . ?
F5 C43 C42 115.5(7) . . ?
C38 C43 C42 123.1(8) . . ?
C45 C44 Au3 121.9(6) . . ?
C45 C44 C49 113.5(8) . . ?
C49 C44 Au3 124.6(6) . . ?
C44 C45 F6 118.5(7) . . ?
C44 C45 C46 124.9(9) . . ?
C46 C45 F6 116.6(8) . . ?
C45 C46 F7 121.4(9) . . ?
C45 C46 C47 119.8(9) . . ?
C47 C46 F7 118.8(8) . . ?
F8 C47 C46 120.4(9) . . ?
F8 C47 C48 121.0(9) . . ?
C48 C47 C46 118.6(8) . . ?
F9 C48 C47 118.8(8) . . ?
F9 C48 C49 121.8(8) . . ?
C47 C48 C49 119.4(8) . . ?
F10 C49 C44 120.0(8) . . ?
F10 C49 C48 116.2(8) . . ?
C48 C49 C44 123.8(8) . . ?
C52 O C50 123.8(15) . . ?
O C50 H50A 108.6 . . ?
O C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 O 114.6(17) . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O C52 H52A 107.2 . . ?
O C52 H52B 107.2 . . ?
H52A C52 H52B 106.8 . . ?
C53 C52 O 120.7(16) . . ?
C53 C52 H52A 107.2 . . ?
C53 C52 H52B 107.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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 N1 C18 C13 -77.1(8) 3_666 . . . ?
Au1 N1 C18 C17 105.0(7) 3_666 . . . ?
Au1 N1 C19 N2 12.8(10) 3_666 . . . ?
Au1 P1 C6 C1 28.2(7) . . . . ?
Au1 P1 C6 C5 -153.2(6) . . . . ?
Au1 P1 C12 C7 19.5(7) . . . . ?
Au1 P1 C12 C11 -157.0(5) . . . . ?
Au1 P1 C13 C14 -121.8(5) . . . . ?
Au1 P1 C13 C18 64.1(6) . . . . ?
C1 C2 C3 C4 1.1(17) . . . . ?
F1 C39 C40 F2 -2.4(10) . . . . ?
F1 C39 C40 C41 -179.1(7) . . . . ?
P1 C13 C14 C15 -175.0(5) . . . . ?
P1 C13 C18 N1 0.2(9) . . . . ?
P1 C13 C18 C17 178.0(5) . . . . ?
Au2 N2 C19 N1 18.5(10) . . . . ?
Au2 N2 C20 C21 29.7(9) . . . . ?
Au2 N2 C20 C25 -147.3(6) . . . . ?
Au2 C38 C39 F1 -5.4(10) . . . . ?
Au2 C38 C39 C40 175.2(6) . . . . ?
Au2 C38 C43 F5 4.4(11) . . . . ?
Au2 C38 C43 C42 -174.8(6) . . . . ?
C2 C1 C6 P1 -179.7(8) . . . . ?
C2 C1 C6 C5 1.7(13) . . . . ?
C2 C3 C4 C5 -1.8(16) . . . . ?
F2 C40 C41 F3 0.5(11) . . . . ?
F2 C40 C41 C42 -177.7(8) . . . . ?
N2 C20 C21 C22 -178.9(7) . . . . ?
N2 C20 C25 P2 4.7(10) . . . . ?
N2 C20 C25 C24 179.1(7) . . . . ?
P2 C26 C27 C28 178.0(7) . . . . ?
P2 C26 C31 C30 -179.2(7) . . . . ?
P2 C32 C33 C34 179.9(7) . . . . ?
P2 C32 C37 C36 179.4(7) . . . . ?
Au3 P2 C25 C20 33.3(7) . . . . ?
Au3 P2 C25 C24 -141.2(5) . . . . ?
Au3 P2 C26 C27 48.9(7) . . . . ?
Au3 P2 C26 C31 -132.9(6) . . . . ?
Au3 P2 C32 C33 37.8(7) . . . . ?
Au3 P2 C32 C37 -141.3(6) . . . . ?
Au3 C44 C45 F6 -1.0(12) . . . . ?
Au3 C44 C45 C46 177.5(8) . . . . ?
Au3 C44 C49 F10 1.3(11) . . . . ?
Au3 C44 C49 C48 -177.3(6) . . . . ?
C3 C4 C5 C6 2.4(15) . . . . ?
F3 C41 C42 F4 -0.9(13) . . . . ?
F3 C41 C42 C43 -176.9(7) . . . . ?
C4 C5 C6 C1 -2.4(13) . . . . ?
C4 C5 C6 P1 179.0(7) . . . . ?
F4 C42 C43 F5 3.7(12) . . . . ?
F4 C42 C43 C38 -177.0(8) . . . . ?
C6 C1 C2 C3 -1.1(16) . . . . ?
C6 P1 C12 C7 -105.8(7) . . . . ?
C6 P1 C12 C11 77.7(7) . . . . ?
C6 P1 C13 C14 2.0(7) . . . . ?
C6 P1 C13 C18 -172.1(6) . . . . ?
F6 C45 C46 F7 -1.3(15) . . . . ?
F6 C45 C46 C47 179.4(9) . . . . ?
C7 C8 C9 C10 -1.2(13) . . . . ?
F7 C46 C47 F8 0.0(15) . . . . ?
F7 C46 C47 C48 179.5(9) . . . . ?
C8 C7 C12 P1 -175.8(6) . . . . ?
C8 C7 C12 C11 0.6(12) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
F8 C47 C48 F9 2.6(13) . . . . ?
F8 C47 C48 C49 -179.4(8) . . . . ?
C9 C10 C11 C12 0.8(12) . . . . ?
F9 C48 C49 F10 -1.7(11) . . . . ?
F9 C48 C49 C44 177.0(7) . . . . ?
C10 C11 C12 P1 175.1(6) . . . . ?
C10 C11 C12 C7 -1.3(12) . . . . ?
C12 P1 C6 C1 155.9(7) . . . . ?
C12 P1 C6 C5 -25.5(7) . . . . ?
C12 P1 C13 C14 113.0(6) . . . . ?
C12 P1 C13 C18 -61.0(6) . . . . ?
C12 C7 C8 C9 0.6(13) . . . . ?
C13 P1 C6 C1 -96.0(7) . . . . ?
C13 P1 C6 C5 82.5(7) . . . . ?
C13 P1 C12 C7 142.6(7) . . . . ?
C13 P1 C12 C11 -33.9(7) . . . . ?
C13 C14 C15 C16 -1.5(11) . . . . ?
C14 C13 C18 N1 -174.1(6) . . . . ?
C14 C13 C18 C17 3.7(10) . . . . ?
C14 C15 C16 C17 1.0(11) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C16 C17 C18 N1 173.7(6) . . . . ?
C16 C17 C18 C13 -4.2(10) . . . . ?
C18 N1 C19 N2 -175.3(7) . . . . ?
C18 C13 C14 C15 -0.8(10) . . . . ?
C19 N1 C18 C13 111.1(8) . . . . ?
C19 N1 C18 C17 -66.8(9) . . . . ?
C19 N2 C20 C21 -136.8(7) . . . . ?
C19 N2 C20 C25 46.2(10) . . . . ?
C20 N2 C19 N1 -175.9(7) . . . . ?
C20 C21 C22 C23 0.4(13) . . . . ?
C21 C20 C25 P2 -172.3(6) . . . . ?
C21 C20 C25 C24 2.1(11) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C22 C23 C24 C25 -0.1(12) . . . . ?
C23 C24 C25 P2 173.6(6) . . . . ?
C23 C24 C25 C20 -1.2(11) . . . . ?
C25 P2 C26 C27 -178.8(6) . . . . ?
C25 P2 C26 C31 -0.5(8) . . . . ?
C25 P2 C32 C33 -85.5(7) . . . . ?
C25 P2 C32 C37 95.4(7) . . . . ?
C25 C20 C21 C22 -1.7(12) . . . . ?
C26 P2 C25 C20 -100.6(6) . . . . ?
C26 P2 C25 C24 84.9(6) . . . . ?
C26 P2 C32 C33 163.8(6) . . . . ?
C26 P2 C32 C37 -15.2(8) . . . . ?
C26 C27 C28 C29 0.4(14) . . . . ?
C27 C26 C31 C30 -0.9(13) . . . . ?
C27 C28 C29 C30 0.6(15) . . . . ?
C28 C29 C30 C31 -1.8(15) . . . . ?
C29 C30 C31 C26 2.0(15) . . . . ?
C31 C26 C27 C28 -0.3(13) . . . . ?
C32 P2 C25 C20 150.0(6) . . . . ?
C32 P2 C25 C24 -24.5(6) . . . . ?
C32 P2 C26 C27 -68.5(7) . . . . ?
C32 P2 C26 C31 109.7(7) . . . . ?
C32 C33 C34 C35 0.6(13) . . . . ?
C33 C32 C37 C36 0.3(12) . . . . ?
C33 C34 C35 C36 0.6(14) . . . . ?
C34 C35 C36 C37 -1.3(16) . . . . ?
C35 C36 C37 C32 0.8(14) . . . . ?
C37 C32 C33 C34 -1.0(12) . . . . ?
C38 C39 C40 F2 177.0(7) . . . . ?
C38 C39 C40 C41 0.3(12) . . . . ?
C39 C38 C43 F5 179.6(7) . . . . ?
C39 C38 C43 C42 0.3(12) . . . . ?
C39 C40 C41 F3 177.3(7) . . . . ?
C39 C40 C41 C42 -0.9(12) . . . . ?
C40 C41 C42 F4 177.3(7) . . . . ?
C40 C41 C42 C43 1.3(13) . . . . ?
C41 C42 C43 F5 179.7(8) . . . . ?
C41 C42 C43 C38 -1.0(13) . . . . ?
C43 C38 C39 F1 179.4(7) . . . . ?
C43 C38 C39 C40 0.0(12) . . . . ?
C44 C45 C46 F7 -179.8(9) . . . . ?
C44 C45 C46 C47 0.8(17) . . . . ?
C45 C44 C49 F10 179.2(7) . . . . ?
C45 C44 C49 C48 0.6(12) . . . . ?
C45 C46 C47 F8 179.4(9) . . . . ?
C45 C46 C47 C48 -1.1(15) . . . . ?
C46 C47 C48 F9 -176.9(8) . . . . ?
C46 C47 C48 C49 1.2(14) . . . . ?
C47 C48 C49 F10 -179.7(7) . . . . ?
C47 C48 C49 C44 -1.0(13) . . . . ?
C49 C44 C45 F6 -179.0(8) . . . . ?
C49 C44 C45 C46 -0.5(14) . . . . ?
C50 O C52 C53 179(2) . . . . ?
C52 O C50 C51 -178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
