#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:30:55 +0300 (Fri, 05 May 2023) $
#$Revision: 283111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131552
loop_
_publ_author_name
'Eltester, M. Alexander'
'Gildenast, Hans'
'Rabatinová, Kristína'
'Pütz, Christopher'
'Cremer, Christopher'
'Lanzerath, Patrick'
'Schroers, Julian P.'
'Tauchert, Michael E.'
_publ_section_title
;
 Au → M bonds promote catalytic alkyne hydrofunctionalisation.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5459
_journal_page_last               5462
_journal_paper_doi               10.1039/d3cc01008b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C42 H36 Ag Au N4 P2, 2(C2 F6 N O4 S2), 1.5(C6 H6)'
_chemical_formula_sum            'C55 H45 Ag Au F12 N6 O8 P2 S4'
_chemical_formula_weight         1640.98
_chemical_name_common            12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5099(14)
_cell_length_b                   26.641(3)
_cell_length_c                   27.507(3)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.47
_cell_volume                     12099(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            398068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.126
_diffrn_reflns_theta_min         1.481
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  0.7167
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       block
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         19214
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+33.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15770
_reflns_number_total             19214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01008b3.cif
_cod_data_source_block           x23_05
_cod_depositor_comments
'Adding full bibliography for 7131547--7131553.cif.'
_cod_database_code               7131552
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.676
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.53600(2) 0.38838(2) 0.44996(2) 0.01559(4) Uani 1 1 d . . . . .
Ag1 Ag 0.54511(2) 0.33761(2) 0.36232(2) 0.01641(5) Uani 1 1 d . . . . .
S1 S 0.06789(5) 0.27076(3) 0.47906(3) 0.02152(16) Uani 1 1 d . . . . .
S2 S 0.01931(5) 0.36921(3) 0.45758(3) 0.02063(15) Uani 1 1 d . . . . .
P1 P 0.40025(5) 0.36673(3) 0.44885(3) 0.01431(14) Uani 1 1 d . . . . .
P2 P 0.67451(5) 0.39747(3) 0.43914(3) 0.01509(14) Uani 1 1 d . . . . .
F1 F 0.14355(16) 0.20488(9) 0.42602(10) 0.0407(6) Uani 1 1 d . . . . .
F2 F 0.13604(13) 0.27767(8) 0.39326(8) 0.0300(5) Uani 1 1 d . . . . .
F3 F 0.03064(14) 0.22995(9) 0.39512(9) 0.0337(5) Uani 1 1 d . . . . .
F4 F 0.04700(15) 0.37254(11) 0.55113(8) 0.0363(5) Uani 1 1 d . . . . .
F5 F 0.01056(16) 0.44315(9) 0.51945(10) 0.0399(6) Uani 1 1 d . . . . .
F6 F -0.07750(13) 0.38472(8) 0.53116(8) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.14215(15) 0.28907(11) 0.49904(10) 0.0308(6) Uani 1 1 d . . . . .
O2 O 0.02744(17) 0.22975(11) 0.50247(11) 0.0356(6) Uani 1 1 d . . . . .
O3 O 0.10099(15) 0.38328(10) 0.44807(10) 0.0288(6) Uani 1 1 d . . . . .
O4 O -0.04386(15) 0.38953(10) 0.42784(10) 0.0285(6) Uani 1 1 d . . . . .
N1 N 0.43669(15) 0.28830(9) 0.39303(9) 0.0148(5) Uani 1 1 d . . . . .
N2 N 0.66161(15) 0.30570(9) 0.40306(10) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.55243(18) 0.34503(11) 0.28117(11) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.56603(15) 0.25130(10) 0.33508(9) 0.0160(5) Uani 1 1 d . . . . .
N5 N 0.00254(16) 0.31129(11) 0.46426(11) 0.0226(6) Uani 1 1 d . . . . .
C1 C 0.35249(18) 0.37395(11) 0.50767(11) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.4008(2) 0.36249(12) 0.54806(12) 0.0205(6) Uani 1 1 d . . . . .
H2 H 0.452510 0.347677 0.543264 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3744(2) 0.37238(13) 0.59462(13) 0.0250(7) Uani 1 1 d . . . . .
H3 H 0.407859 0.364567 0.621704 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2982(2) 0.39398(13) 0.60170(13) 0.0261(7) Uani 1 1 d . . . . .
H4 H 0.280204 0.401729 0.633629 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2491(2) 0.40403(14) 0.56229(13) 0.0258(7) Uani 1 1 d . . . . .
H5 H 0.196591 0.417622 0.567309 0.031 Uiso 1 1 calc R U . . .
C6 C 0.27603(19) 0.39441(12) 0.51512(13) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.242163 0.401821 0.488141 0.025 Uiso 1 1 calc R U . . .
C7 C 0.34299(19) 0.39932(11) 0.40213(11) 0.0165(6) Uani 1 1 d . . . . .
C8 C 0.26211(19) 0.38732(12) 0.39400(12) 0.0201(6) Uani 1 1 d . . . . .
H8 H 0.235909 0.362728 0.413451 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2200(2) 0.41171(15) 0.35708(13) 0.0281(7) Uani 1 1 d . . . . .
H9 H 0.164350 0.404302 0.351837 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2585(2) 0.44665(16) 0.32798(14) 0.0325(8) Uani 1 1 d . . . . .
H10 H 0.229288 0.463070 0.302846 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3396(2) 0.45784(14) 0.33527(14) 0.0307(8) Uani 1 1 d . . . . .
H11 H 0.365995 0.481559 0.314943 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3821(2) 0.43427(12) 0.37241(13) 0.0236(7) Uani 1 1 d . . . . .
H12 H 0.437604 0.441906 0.377577 0.028 Uiso 1 1 calc R U . . .
C13 C 0.73050(18) 0.42364(11) 0.48955(12) 0.0167(6) Uani 1 1 d . . . . .
C14 C 0.7815(2) 0.46495(12) 0.48496(14) 0.0233(7) Uani 1 1 d . . . . .
H14 H 0.793120 0.478317 0.453709 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8155(2) 0.48658(14) 0.52604(16) 0.0324(9) Uani 1 1 d . . . . .
H15 H 0.849734 0.515045 0.522885 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7997(2) 0.46699(16) 0.57136(16) 0.0362(9) Uani 1 1 d . . . . .
H16 H 0.823230 0.482013 0.599326 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7502(3) 0.42577(16) 0.57643(14) 0.0344(9) Uani 1 1 d . . . . .
H17 H 0.740350 0.412092 0.607764 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7146(2) 0.40417(14) 0.53571(13) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.679526 0.376157 0.539273 0.030 Uiso 1 1 calc R U . . .
C19 C 0.69974(19) 0.43258(12) 0.38526(12) 0.0193(6) Uani 1 1 d . . . . .
C20 C 0.6412(2) 0.46295(12) 0.36370(13) 0.0247(7) Uani 1 1 d . . . . .
H20 H 0.588337 0.464659 0.377203 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6600(3) 0.49068(14) 0.32256(14) 0.0339(9) Uani 1 1 d . . . . .
H21 H 0.620187 0.511568 0.307970 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7366(3) 0.48781(15) 0.30297(14) 0.0388(10) Uani 1 1 d . . . . .
H22 H 0.749270 0.506875 0.274801 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7951(3) 0.45767(17) 0.32361(16) 0.0402(10) Uani 1 1 d . . . . .
H23 H 0.847531 0.455960 0.309504 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7776(2) 0.42979(15) 0.36502(14) 0.0299(8) Uani 1 1 d . . . . .
H24 H 0.817833 0.409104 0.379429 0.036 Uiso 1 1 calc R U . . .
C25 C 0.38904(18) 0.30105(11) 0.43064(11) 0.0148(5) Uani 1 1 d . . . . .
C26 C 0.33575(19) 0.26791(12) 0.45262(11) 0.0182(6) Uani 1 1 d . . . . .
H26 H 0.301524 0.278387 0.478462 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3341(2) 0.21888(12) 0.43558(12) 0.0214(6) Uani 1 1 d . . . . .
H27 H 0.298877 0.194928 0.450013 0.026 Uiso 1 1 calc R U . . .
C28 C 0.38382(19) 0.20517(12) 0.39757(12) 0.0197(6) Uani 1 1 d . . . . .
H28 H 0.383969 0.171563 0.386024 0.024 Uiso 1 1 calc R U . . .
C29 C 0.43406(18) 0.24122(11) 0.37616(11) 0.0161(5) Uani 1 1 d . . . . .
C30 C 0.4850(2) 0.22897(12) 0.33203(12) 0.0190(6) Uani 1 1 d . . . . .
H30A H 0.490125 0.192075 0.329015 0.023 Uiso 1 1 calc R U . . .
H30B H 0.457366 0.241574 0.302510 0.023 Uiso 1 1 calc R U . . .
C31 C 0.71427(18) 0.33473(11) 0.42736(11) 0.0161(5) Uani 1 1 d . . . . .
C32 C 0.79070(19) 0.31858(12) 0.44099(12) 0.0188(6) Uani 1 1 d . . . . .
H32 H 0.826456 0.340006 0.458361 0.023 Uiso 1 1 calc R U . . .
C33 C 0.81343(19) 0.27012(12) 0.42846(12) 0.0202(6) Uani 1 1 d . . . . .
H33 H 0.865859 0.257954 0.436451 0.024 Uiso 1 1 calc R U . . .
C34 C 0.75898(19) 0.23984(12) 0.40429(12) 0.0195(6) Uani 1 1 d . . . . .
H34 H 0.773317 0.206335 0.396166 0.023 Uiso 1 1 calc R U . . .
C35 C 0.68278(18) 0.25846(11) 0.39176(11) 0.0156(5) Uani 1 1 d . . . . .
C36 C 0.61894(19) 0.22493(11) 0.36896(12) 0.0177(6) Uani 1 1 d . . . . .
H36A H 0.646227 0.197141 0.351562 0.021 Uiso 1 1 calc R U . . .
H36B H 0.585492 0.209992 0.395103 0.021 Uiso 1 1 calc R U . . .
C37 C 0.5263(2) 0.38412(14) 0.25468(14) 0.0286(7) Uani 1 1 d . . . . .
H37 H 0.517995 0.415386 0.270533 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5107(2) 0.38095(15) 0.20529(14) 0.0311(8) Uani 1 1 d . . . . .
H38 H 0.492688 0.409463 0.187604 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5221(2) 0.33552(16) 0.18241(14) 0.0321(8) Uani 1 1 d . . . . .
H39 H 0.511401 0.332042 0.148648 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5493(2) 0.29504(15) 0.20932(13) 0.0258(7) Uani 1 1 d . . . . .
H40 H 0.556896 0.263352 0.194140 0.031 Uiso 1 1 calc R U . . .
C41 C 0.56547(19) 0.30076(13) 0.25845(12) 0.0207(6) Uani 1 1 d . . . . .
C42 C 0.6032(2) 0.25847(12) 0.28714(12) 0.0206(6) Uani 1 1 d . . . . .
H42A H 0.598165 0.226953 0.268311 0.025 Uiso 1 1 calc R U . . .
H42B H 0.661672 0.265470 0.291462 0.025 Uiso 1 1 calc R U . . .
C43 C 0.0958(2) 0.24473(12) 0.42003(13) 0.0235(7) Uani 1 1 d . . . . .
C44 C -0.0016(2) 0.39370(13) 0.51808(13) 0.0247(7) Uani 1 1 d . . . . .
C47 C 0.3287(3) 0.2023(3) 0.7137(2) 0.0667(17) Uani 1 1 d . . . . .
H47 H 0.345120 0.182884 0.686431 0.080 Uiso 1 1 calc R U . . .
C48 C 0.3407(2) 0.2533(2) 0.71397(17) 0.0436(11) Uani 1 1 d . . . . .
H48 H 0.367812 0.268816 0.687475 0.052 Uiso 1 1 calc R U . . .
C49 C 0.3144(3) 0.2817(2) 0.7516(2) 0.0584(15) Uani 1 1 d . . . . .
H49 H 0.321871 0.317019 0.751158 0.070 Uiso 1 1 calc R U . . .
C50 C 0.2758(3) 0.2584(3) 0.79152(19) 0.0585(15) Uani 1 1 d . . . . .
H50 H 0.255644 0.278308 0.817492 0.070 Uiso 1 1 calc R U . . .
C51 C 0.2676(3) 0.2082(2) 0.7929(2) 0.0587(15) Uani 1 1 d . . . . .
H51 H 0.244928 0.192292 0.820606 0.070 Uiso 1 1 calc R U . . .
C52 C 0.2930(3) 0.1797(3) 0.7528(3) 0.0711(19) Uani 1 1 d . . . . .
H52 H 0.285291 0.144368 0.752823 0.085 Uiso 1 1 calc R U . . .
S3A S 0.02526(13) 0.39072(9) 0.78712(9) 0.0375(4) Uani 0.753(3) 1 d D . P A 1
S4A S -0.02237(9) 0.45939(5) 0.71527(5) 0.0343(3) Uani 0.753(3) 1 d D . P A 1
F7A F 0.1680(3) 0.3666(2) 0.81708(19) 0.0715(14) Uani 0.753(3) 1 d D . P A 1
F8A F 0.1541(3) 0.36183(14) 0.73883(16) 0.0599(12) Uani 0.753(3) 1 d D . P A 1
F9A F 0.1653(2) 0.43345(14) 0.7732(2) 0.0616(13) Uani 0.753(3) 1 d D . P A 1
F10A F 0.0899(3) 0.4349(2) 0.6530(2) 0.0611(15) Uani 0.753(3) 1 d D . P A 1
F11A F -0.0299(3) 0.41666(17) 0.63057(15) 0.0540(11) Uani 0.753(3) 1 d D . P A 1
F12A F 0.0115(4) 0.49245(16) 0.62990(14) 0.0626(12) Uani 0.753(3) 1 d D . P A 1
O6A O 0.0138(4) 0.42765(18) 0.82396(17) 0.0500(12) Uani 0.753(3) 1 d D . P A 1
O7A O 0.0047(4) 0.33906(17) 0.7965(2) 0.0518(14) Uani 0.753(3) 1 d D . P A 1
O8A O -0.1040(4) 0.4726(3) 0.7087(2) 0.0567(18) Uani 0.753(3) 1 d D . P A 1
O9A O 0.0308(3) 0.49676(15) 0.73596(15) 0.0442(11) Uani 0.753(3) 1 d D . P A 1
N6A N -0.0105(4) 0.40436(19) 0.73510(19) 0.0428(12) Uani 0.753(3) 1 d D . P A 1
C45A C 0.1326(4) 0.3892(2) 0.7779(3) 0.0513(18) Uani 0.753(3) 1 d D . P A 1
C46A C 0.0142(4) 0.4502(2) 0.6540(2) 0.0407(13) Uani 0.753(3) 1 d D . P A 1
S3B S 0.0084(5) 0.3849(4) 0.7859(3) 0.039 Uiso 0.247(3) 1 d D U P A 2
S4B S 0.0587(3) 0.43695(18) 0.70383(16) 0.0453(13) Uani 0.247(3) 1 d D . P A 2
F7B F 0.0832(12) 0.3818(5) 0.8682(4) 0.087(5) Uani 0.247(3) 1 d D . P A 2
F8B F 0.1355(13) 0.3344(6) 0.8127(7) 0.104(7) Uani 0.247(3) 1 d D . P A 2
F9B F 0.1552(9) 0.4155(6) 0.8109(5) 0.071(4) Uani 0.247(3) 1 d D . P A 2
F10B F -0.0602(10) 0.4122(6) 0.6454(6) 0.064(5) Uiso 0.247(3) 1 d D . P A 2
F11B F -0.1001(13) 0.4563(8) 0.7056(8) 0.074(8) Uiso 0.247(3) 1 d D . P A 2
F12B F -0.0335(12) 0.4902(7) 0.6481(8) 0.103(7) Uiso 0.247(3) 1 d D . P A 2
O6B O -0.0212(12) 0.4310(7) 0.8069(8) 0.078(7) Uiso 0.247(3) 1 d D . P A 2
O7B O -0.0298(12) 0.3401(7) 0.7964(9) 0.073(8) Uiso 0.247(3) 1 d D . P A 2
O8B O 0.0731(11) 0.4797(6) 0.7328(6) 0.066(5) Uiso 0.247(3) 1 d D . P A 2
O9B O 0.1135(12) 0.4267(9) 0.6635(7) 0.060(7) Uiso 0.247(3) 1 d D . P A 2
N6B N 0.0405(9) 0.3878(5) 0.7324(4) 0.036(3) Uani 0.247(3) 1 d D . P A 2
C45B C 0.1018(10) 0.3795(6) 0.8204(6) 0.059(5) Uani 0.247(3) 1 d D . P A 2
C46B C -0.0378(9) 0.4494(6) 0.6762(6) 0.050(5) Uiso 0.247(3) 1 d D . P A 2
C53 C 0.4239(2) 0.50142(13) 0.47919(15) 0.0279(8) Uani 1 1 d . . . . .
H53 H 0.371468 0.502339 0.464934 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4907(2) 0.51741(13) 0.45272(14) 0.0276(7) Uani 1 1 d . . . . .
H54 H 0.484241 0.529332 0.420401 0.033 Uiso 1 1 calc R U . . .
C55 C 0.5666(2) 0.51581(13) 0.47383(15) 0.0278(8) Uani 1 1 d . . . . .
H55 H 0.612580 0.526648 0.455885 0.033 Uiso 1 1 calc R U . . .
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'
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'
F F 0.0171 0.0103 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 P2 168.33(3) . . ?
P1 Au1 Ag1 85.37(2) . . ?
P2 Au1 Ag1 83.43(2) . . ?
N3 Ag1 N1 116.30(10) . . ?
N3 Ag1 N2 117.11(10) . . ?
N1 Ag1 N2 104.10(9) . . ?
N3 Ag1 N4 76.71(10) . . ?
N1 Ag1 N4 72.25(9) . . ?
N2 Ag1 N4 72.20(9) . . ?
N3 Ag1 Au1 145.70(8) . . ?
N1 Ag1 Au1 85.38(6) . . ?
N2 Ag1 Au1 78.97(6) . . ?
N4 Ag1 Au1 137.28(6) . . ?
O1 S1 O2 119.15(17) . . ?
O1 S1 N5 116.85(16) . . ?
O2 S1 N5 108.58(16) . . ?
O1 S1 C43 104.76(16) . . ?
O2 S1 C43 103.17(17) . . ?
N5 S1 C43 101.72(16) . . ?
O3 S2 O4 119.04(17) . . ?
O3 S2 N5 116.41(16) . . ?
O4 S2 N5 107.96(16) . . ?
O3 S2 C44 104.69(16) . . ?
O4 S2 C44 104.39(17) . . ?
N5 S2 C44 102.15(16) . . ?
C1 P1 C7 110.79(14) . . ?
C1 P1 C25 107.60(14) . . ?
C7 P1 C25 102.17(14) . . ?
C1 P1 Au1 112.55(10) . . ?
C7 P1 Au1 113.22(10) . . ?
C25 P1 Au1 109.87(10) . . ?
C19 P2 C13 108.23(15) . . ?
C19 P2 C31 104.26(14) . . ?
C13 P2 C31 107.80(14) . . ?
C19 P2 Au1 112.83(11) . . ?
C13 P2 Au1 116.51(10) . . ?
C31 P2 Au1 106.38(10) . . ?
C29 N1 C25 119.0(3) . . ?
C29 N1 Ag1 114.8(2) . . ?
C25 N1 Ag1 125.12(19) . . ?
C31 N2 C35 119.1(3) . . ?
C31 N2 Ag1 123.5(2) . . ?
C35 N2 Ag1 115.8(2) . . ?
C37 N3 C41 118.5(3) . . ?
C37 N3 Ag1 126.2(2) . . ?
C41 N3 Ag1 113.0(2) . . ?
C36 N4 C30 112.8(2) . . ?
C36 N4 C42 112.7(2) . . ?
C30 N4 C42 112.5(2) . . ?
C36 N4 Ag1 110.01(18) . . ?
C30 N4 Ag1 105.69(18) . . ?
C42 N4 Ag1 102.27(18) . . ?
S2 N5 S1 125.34(18) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 P1 124.7(3) . . ?
C2 C1 P1 116.0(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 P1 120.2(2) . . ?
C12 C7 P1 119.5(2) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 P2 123.0(3) . . ?
C18 C13 P2 117.3(2) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 119.8(3) . . ?
C20 C19 P2 119.4(3) . . ?
C24 C19 P2 120.7(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
N1 C25 C26 123.2(3) . . ?
N1 C25 P1 113.2(2) . . ?
C26 C25 P1 123.7(2) . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N1 C29 C28 121.1(3) . . ?
N1 C29 C30 117.6(3) . . ?
C28 C29 C30 121.3(3) . . ?
N4 C30 C29 111.9(2) . . ?
N4 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N2 C31 C32 123.1(3) . . ?
N2 C31 P2 112.5(2) . . ?
C32 C31 P2 124.3(2) . . ?
C31 C32 C33 117.9(3) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N2 C35 C34 120.7(3) . . ?
N2 C35 C36 117.8(3) . . ?
C34 C35 C36 121.3(3) . . ?
N4 C36 C35 113.4(2) . . ?
N4 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
N3 C37 C38 123.0(4) . . ?
N3 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C38 C39 C40 119.0(4) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
N3 C41 C40 121.1(3) . . ?
N3 C41 C42 118.4(3) . . ?
C40 C41 C42 120.5(3) . . ?
N4 C42 C41 113.2(3) . . ?
N4 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N4 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
F2 C43 F1 107.5(3) . . ?
F2 C43 F3 108.3(3) . . ?
F1 C43 F3 107.8(3) . . ?
F2 C43 S1 111.7(2) . . ?
F1 C43 S1 110.0(2) . . ?
F3 C43 S1 111.4(2) . . ?
F6 C44 F5 108.3(3) . . ?
F6 C44 F4 107.9(3) . . ?
F5 C44 F4 107.9(3) . . ?
F6 C44 S2 111.3(2) . . ?
F5 C44 S2 110.5(3) . . ?
F4 C44 S2 110.9(2) . . ?
C52 C47 C48 119.6(6) . . ?
C52 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.6(5) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.1(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 120.6(6) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
O6A S3A O7A 120.1(3) . . ?
O6A S3A N6A 115.6(4) . . ?
O7A S3A N6A 106.9(3) . . ?
O6A S3A C45A 104.4(3) . . ?
O7A S3A C45A 103.7(4) . . ?
N6A S3A C45A 104.2(4) . . ?
O8A S4A O9A 117.4(4) . . ?
O8A S4A N6A 113.4(4) . . ?
O9A S4A N6A 115.4(3) . . ?
O8A S4A C46A 103.6(3) . . ?
O9A S4A C46A 104.9(3) . . ?
N6A S4A C46A 99.0(3) . . ?
S4A N6A S3A 124.7(3) . . ?
F9A C45A F8A 107.6(6) . . ?
F9A C45A F7A 107.5(6) . . ?
F8A C45A F7A 106.2(5) . . ?
F9A C45A S3A 113.8(5) . . ?
F8A C45A S3A 112.7(5) . . ?
F7A C45A S3A 108.7(5) . . ?
F12A C46A F10A 106.8(6) . . ?
F12A C46A F11A 108.4(5) . . ?
F10A C46A F11A 107.6(5) . . ?
F12A C46A S4A 110.2(4) . . ?
F10A C46A S4A 112.4(5) . . ?
F11A C46A S4A 111.2(4) . . ?
O7B S3B O6B 119.9(14) . . ?
O7B S3B N6B 113.1(12) . . ?
O6B S3B N6B 116.7(11) . . ?
O7B S3B C45B 102.2(11) . . ?
O6B S3B C45B 98.5(11) . . ?
N6B S3B C45B 102.0(9) . . ?
O8B S4B O9B 118.5(13) . . ?
O8B S4B N6B 115.3(9) . . ?
O9B S4B N6B 110.2(11) . . ?
O8B S4B C46B 103.9(10) . . ?
O9B S4B C46B 105.2(10) . . ?
N6B S4B C46B 101.4(8) . . ?
S4B N6B S3B 125.5(9) . . ?
F9B C45B F8B 109.9(17) . . ?
F9B C45B F7B 108.0(14) . . ?
F8B C45B F7B 106.8(15) . . ?
F9B C45B S3B 113.8(12) . . ?
F8B C45B S3B 109.9(12) . . ?
F7B C45B S3B 108.1(13) . . ?
F11B C46B F12B 106.4(16) . . ?
F11B C46B F10B 105.8(15) . . ?
F12B C46B F10B 104.4(16) . . ?
F11B C46B S4B 117.2(15) . . ?
F12B C46B S4B 110.3(13) . . ?
F10B C46B S4B 111.8(12) . . ?
C55 C53 C54 120.2(3) 5_666 . ?
C55 C53 H53 119.9 5_666 . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C53 C55 C54 120.4(3) 5_666 . ?
C53 C55 H55 119.8 5_666 . ?
C54 C55 H55 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3145(8) . ?
Au1 P2 2.3187(8) . ?
Au1 Ag1 2.7683(4) . ?
Ag1 N3 2.244(3) . ?
Ag1 N1 2.376(3) . ?
Ag1 N2 2.383(3) . ?
Ag1 N4 2.443(3) . ?
S1 O1 1.429(3) . ?
S1 O2 1.433(3) . ?
S1 N5 1.580(3) . ?
S1 C43 1.825(4) . ?
S2 O3 1.424(3) . ?
S2 O4 1.432(3) . ?
S2 N5 1.578(3) . ?
S2 C44 1.821(4) . ?
P1 C1 1.810(3) . ?
P1 C7 1.816(3) . ?
P1 C25 1.830(3) . ?
P2 C19 1.801(3) . ?
P2 C13 1.807(3) . ?
P2 C31 1.825(3) . ?
F1 C43 1.332(4) . ?
F2 C43 1.324(4) . ?
F3 C43 1.336(4) . ?
F4 C44 1.337(4) . ?
F5 C44 1.333(4) . ?
F6 C44 1.325(4) . ?
N1 C29 1.338(4) . ?
N1 C25 1.343(4) . ?
N2 C31 1.342(4) . ?
N2 C35 1.343(4) . ?
N3 C37 1.342(5) . ?
N3 C41 1.352(4) . ?
N4 C36 1.458(4) . ?
N4 C30 1.467(4) . ?
N4 C42 1.467(4) . ?
C1 C6 1.390(4) . ?
C1 C2 1.401(4) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C12 1.397(4) . ?
C8 C9 1.392(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C18 1.396(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C24 1.402(5) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.512(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.385(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.517(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.510(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C47 C52 1.367(8) . ?
C47 C48 1.372(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.353(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.413(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.344(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.403(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
S3A O6A 1.425(5) . ?
S3A O7A 1.441(4) . ?
S3A N6A 1.590(6) . ?
S3A C45A 1.791(7) . ?
S4A O8A 1.405(6) . ?
S4A O9A 1.444(4) . ?
S4A N6A 1.576(5) . ?
S4A C46A 1.806(6) . ?
F7A C45A 1.366(9) . ?
F8A C45A 1.346(7) . ?
F9A C45A 1.302(7) . ?
F10A C46A 1.314(8) . ?
F11A C46A 1.322(7) . ?
F12A C46A 1.307(7) . ?
S3B O7B 1.380(14) . ?
S3B O6B 1.443(14) . ?
S3B N6B 1.567(13) . ?
S3B C45B 1.816(15) . ?
S4B O8B 1.411(14) . ?
S4B O9B 1.458(15) . ?
S4B N6B 1.555(11) . ?
S4B C46B 1.797(13) . ?
F7B C45B 1.354(17) . ?
F8B C45B 1.341(16) . ?
F9B C45B 1.327(16) . ?
F10B C46B 1.353(17) . ?
F11B C46B 1.321(17) . ?
F12B C46B 1.335(17) . ?
C53 C55 1.380(6) 5_666 ?
C53 C54 1.389(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
