# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1_mr94
_database_code_depnum_ccdc_archive 'CCDC 2208215'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'trifluoromethanesulfonate with  diphenyl(2-pyrimidyl)phosphine'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H26 Ag3 F9 N4 O9 P2 S3'
_chemical_formula_sum            'C35 H26 Ag3 F9 N4 O9 P2 S3'
_chemical_formula_weight         1299.33

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.4645(4)
_cell_length_b                   23.9337(11)
_cell_length_c                   19.7003(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.227(2)
_cell_angle_gamma                90
_cell_volume                     4436.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle-prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44751
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.326
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5124
_reflns_number_gt                4433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+13.1396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5124
_refine_ls_number_parameters     313
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.500000 0.500000 0.500000 0.05808(12) Uani 1 2 d S . P . .
Ag2 Ag 0.34015(2) 0.60171(2) 0.76898(2) 0.03721(7) Uani 1 1 d . . . . .
P1 P 0.51158(7) 0.61606(3) 0.62750(3) 0.02672(13) Uani 1 1 d . . . . .
S1 S 0.25778(7) 0.52828(3) 0.34379(3) 0.03493(15) Uani 1 1 d . . . . .
S2 S 0.0025(2) 0.67243(6) 0.76720(7) 0.0394(4) Uani 0.5 1 d . U P . .
C2S C 0.0336(10) 0.7453(3) 0.7548(9) 0.069(3) Uani 0.5 1 d . . P . .
O1 O 0.4023(2) 0.51420(10) 0.36882(12) 0.0534(6) Uani 1 1 d . . . . .
O2 O 0.1767(2) 0.48208(9) 0.31248(11) 0.0448(5) Uani 1 1 d . . . . .
O3 O 0.1850(3) 0.56159(10) 0.38946(13) 0.0579(6) Uani 1 1 d . . . . .
O4 O 0.1268(4) 0.6558(2) 0.7609(3) 0.1435(17) Uani 1 1 d . U . . .
O5 O -0.0100(6) 0.6666(3) 0.8382(3) 0.0730(15) Uani 0.5 1 d . U P . .
C1S C 0.2780(4) 0.57431(13) 0.27146(17) 0.0469(7) Uani 1 1 d . . . . .
F1 F 0.1531(3) 0.59139(13) 0.24282(15) 0.0916(9) Uani 1 1 d . . . . .
F2 F 0.3428(3) 0.54847(10) 0.22429(11) 0.0684(6) Uani 1 1 d . . . . .
F3 F 0.3544(3) 0.61898(9) 0.29102(13) 0.0742(7) Uani 1 1 d . . . . .
F4 F 0.0180(8) 0.7664(2) 0.8034(3) 0.222(3) Uani 1 1 d . . . . .
F5 F 0.1621(8) 0.7581(3) 0.7486(5) 0.132(3) Uani 0.5 1 d . . P . .
N1 N 0.3303(2) 0.53907(10) 0.55615(11) 0.0326(5) Uani 1 1 d . . . . .
N2 N 0.2713(2) 0.57086(9) 0.66298(10) 0.0293(4) Uani 1 1 d . . . . .
C1 C 0.3557(2) 0.56926(10) 0.61272(12) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.1478(3) 0.54296(12) 0.65372(14) 0.0357(6) Uani 1 1 d . . . . .
H13B H 0.086416 0.544082 0.687486 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1104(3) 0.51267(14) 0.59507(15) 0.0437(7) Uani 1 1 d . . . . .
H10B H 0.023604 0.494199 0.587972 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2059(3) 0.51079(13) 0.54757(15) 0.0411(6) Uani 1 1 d . . . . .
H14B H 0.184547 0.489461 0.508329 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6033(3) 0.61672(11) 0.55084(13) 0.0322(5) Uani 1 1 d . . . . .
C6 C 0.5337(4) 0.62229(14) 0.48498(15) 0.0454(7) Uani 1 1 d . . . . .
H7AA H 0.435042 0.620464 0.477922 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6117(5) 0.63054(18) 0.42995(18) 0.0658(11) Uani 1 1 d . . . . .
H6BA H 0.565624 0.633158 0.385896 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7582(5) 0.6349(2) 0.4411(2) 0.0759(13) Uani 1 1 d . . . . .
H2B H 0.810293 0.641505 0.404518 0.091 Uiso 1 1 calc R U . . .
C9 C 0.8268(4) 0.62942(19) 0.5053(2) 0.0681(11) Uani 1 1 d . . . . .
H9B H 0.925297 0.632124 0.512120 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7506(3) 0.61988(14) 0.56052(16) 0.0464(7) Uani 1 1 d . . . . .
H5BA H 0.798216 0.615592 0.604043 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4258(3) 0.68440(11) 0.62414(14) 0.0384(6) Uani 1 1 d . . . . .
C12 C 0.2940(4) 0.69503(15) 0.58875(19) 0.0580(9) Uani 1 1 d . . . . .
H1B H 0.240955 0.665903 0.567694 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2413(6) 0.74888(19) 0.5847(2) 0.0820(14) Uani 1 1 d . . . . .
H9A H 0.152117 0.755689 0.561462 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3179(7) 0.79175(19) 0.6142(3) 0.0916(18) Uani 1 1 d . . . . .
H3BA H 0.282182 0.827944 0.610115 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4476(7) 0.78220(18) 0.6499(3) 0.0949(18) Uani 1 1 d . . . . .
H4BA H 0.499679 0.811934 0.670061 0.114 Uiso 1 1 calc R U . . .
C16 C 0.5026(5) 0.72789(15) 0.6563(2) 0.0667(10) Uani 1 1 d . . . . .
H8A H 0.589557 0.721180 0.681717 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.250(2) . ?
Ag1 N1 2.250(2) 5_666 ?
Ag2 N2 2.244(2) . ?
Ag2 P1 2.3717(7) 2_656 ?
Ag2 O4 2.389(3) . ?
Ag2 Ag2 3.1946(4) 2_656 ?
P1 C5 1.822(3) . ?
P1 C11 1.824(3) . ?
P1 C1 1.850(2) . ?
S1 O3 1.433(2) . ?
S1 O1 1.442(2) . ?
S1 O2 1.446(2) . ?
S1 C1S 1.828(3) . ?
S2 S2 0.674(3) 2_556 ?
S2 O4 1.261(4) . ?
S2 O4 1.347(4) 2_556 ?
S2 O5 1.424(5) . ?
S2 C2S 1.790(9) . ?
S2 C2S 1.820(8) 2_556 ?
S2 O5 2.090(6) 2_556 ?
C2S C2S 0.643(16) 2_556 ?
C2S F4 1.106(17) . ?
C2S F5 1.273(13) . ?
C2S F4 1.297(16) 2_556 ?
C2S F5 1.872(11) 2_556 ?
C1S F1 1.318(4) . ?
C1S F2 1.321(4) . ?
C1S F3 1.324(4) . ?
N1 C1 1.328(3) . ?
N1 C4 1.353(4) . ?
N2 C1 1.339(3) . ?
N2 C2 1.341(3) . ?
C2 C3 1.377(4) . ?
C2 H13B 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H10B 0.9300 . ?
C4 H14B 0.9300 . ?
C5 C10 1.388(4) . ?
C5 C6 1.396(4) . ?
C6 C7 1.390(4) . ?
C6 H7AA 0.9300 . ?
C7 C8 1.384(6) . ?
C7 H6BA 0.9300 . ?
C8 C9 1.364(6) . ?
C8 H2B 0.9300 . ?
C9 C10 1.388(4) . ?
C9 H9B 0.9300 . ?
C10 H5BA 0.9300 . ?
C11 C16 1.383(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.381(5) . ?
C12 H1B 0.9300 . ?
C13 C14 1.350(8) . ?
C13 H9A 0.9300 . ?
C14 C15 1.366(8) . ?
C14 H3BA 0.9300 . ?
C15 C16 1.401(6) . ?
C15 H4BA 0.9300 . ?
C16 H8A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.0 . 5_666 ?
N2 Ag2 P1 158.89(6) . 2_656 ?
N2 Ag2 O4 87.59(13) . . ?
P1 Ag2 O4 113.32(11) 2_656 . ?
N2 Ag2 Ag2 88.22(5) . 2_656 ?
P1 Ag2 Ag2 73.397(17) 2_656 2_656 ?
O4 Ag2 Ag2 143.09(15) . 2_656 ?
C5 P1 C11 102.27(12) . . ?
C5 P1 C1 108.56(11) . . ?
C11 P1 C1 101.12(12) . . ?
C5 P1 Ag2 115.04(9) . 2_656 ?
C11 P1 Ag2 112.38(10) . 2_656 ?
C1 P1 Ag2 115.78(8) . 2_656 ?
O3 S1 O1 114.68(16) . . ?
O3 S1 O2 115.11(14) . . ?
O1 S1 O2 114.02(14) . . ?
O3 S1 C1S 104.62(15) . . ?
O1 S1 C1S 103.40(15) . . ?
O2 S1 C1S 102.95(14) . . ?
S2 S2 O4 82.3(4) 2_556 . ?
S2 S2 O4 68.0(4) 2_556 2_556 ?
O4 S2 O4 133.0(4) . 2_556 ?
S2 S2 O5 169.6(5) 2_556 . ?
O4 S2 O5 104.1(4) . . ?
O4 S2 O5 101.9(4) 2_556 . ?
S2 S2 C2S 81.8(6) 2_556 . ?
O4 S2 C2S 97.2(5) . . ?
O4 S2 C2S 112.8(4) 2_556 . ?
O5 S2 C2S 105.2(6) . . ?
S2 S2 C2S 76.7(6) 2_556 2_556 ?
O4 S2 C2S 115.6(5) . 2_556 ?
O4 S2 C2S 92.7(4) 2_556 2_556 ?
O5 S2 C2S 107.1(6) . 2_556 ?
C2S S2 C2S 20.5(5) . 2_556 ?
S2 S2 O5 7.1(3) 2_556 2_556 ?
O4 S2 O5 75.4(3) . 2_556 ?
O4 S2 O5 72.5(3) 2_556 2_556 ?
O5 S2 O5 170.1(4) . 2_556 ?
C2S S2 O5 84.6(6) . 2_556 ?
C2S S2 O5 81.6(6) 2_556 2_556 ?
C2S C2S F4 92(3) 2_556 . ?
C2S C2S F5 154(3) 2_556 . ?
F4 C2S F5 101.0(8) . . ?
C2S C2S F4 58(3) 2_556 2_556 ?
F4 C2S F4 120.9(9) . 2_556 ?
F5 C2S F4 95.4(12) . 2_556 ?
C2S C2S S2 82.4(7) 2_556 . ?
F4 C2S S2 106.7(12) . . ?
F5 C2S S2 114.9(6) . . ?
F4 C2S S2 116.6(7) 2_556 . ?
C2S C2S S2 77.1(7) 2_556 2_556 ?
F4 C2S S2 127.1(12) . 2_556 ?
F5 C2S S2 111.4(8) . 2_556 ?
F4 C2S S2 96.9(8) 2_556 2_556 ?
S2 C2S S2 21.50(13) . 2_556 ?
C2S C2S F5 18(2) 2_556 2_556 ?
F4 C2S F5 74.4(7) . 2_556 ?
F5 C2S F5 155.4(9) . 2_556 ?
F4 C2S F5 68.2(5) 2_556 2_556 ?
S2 C2S F5 89.3(5) . 2_556 ?
S2 C2S F5 89.4(4) 2_556 2_556 ?
S2 O4 S2 29.72(14) . 2_556 ?
S2 O4 Ag2 162.8(4) . . ?
S2 O4 Ag2 155.6(3) 2_556 . ?
S2 O5 S2 3.33(15) . 2_556 ?
F1 C1S F2 107.9(3) . . ?
F1 C1S F3 108.1(3) . . ?
F2 C1S F3 107.6(3) . . ?
F1 C1S S1 110.8(2) . . ?
F2 C1S S1 111.2(2) . . ?
F3 C1S S1 111.1(2) . . ?
C2S F4 C2S 29.7(9) . 2_556 ?
C2S F5 C2S 8.8(11) . 2_556 ?
C1 N1 C4 116.9(2) . . ?
C1 N1 Ag1 124.38(16) . . ?
C4 N1 Ag1 112.87(18) . . ?
C1 N2 C2 117.8(2) . . ?
C1 N2 Ag2 124.13(16) . . ?
C2 N2 Ag2 116.82(16) . . ?
N1 C1 N2 124.6(2) . . ?
N1 C1 P1 122.02(18) . . ?
N2 C1 P1 113.34(17) . . ?
N2 C2 C3 121.1(2) . . ?
N2 C2 H13B 119.4 . . ?
C3 C2 H13B 119.4 . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 H10B 121.3 . . ?
C2 C3 H10B 121.3 . . ?
N1 C4 C3 121.9(3) . . ?
N1 C4 H14B 119.1 . . ?
C3 C4 H14B 119.1 . . ?
C10 C5 C6 119.2(3) . . ?
C10 C5 P1 116.6(2) . . ?
C6 C5 P1 123.5(2) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H7AA 120.0 . . ?
C5 C6 H7AA 120.0 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H6BA 120.2 . . ?
C6 C7 H6BA 120.2 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H2B 119.7 . . ?
C7 C8 H2B 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9B 119.8 . . ?
C10 C9 H9B 119.8 . . ?
C9 C10 C5 120.0(3) . . ?
C9 C10 H5BA 120.0 . . ?
C5 C10 H5BA 120.0 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P1 116.6(3) . . ?
C12 C11 P1 123.8(2) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H1B 120.0 . . ?
C11 C12 H1B 120.0 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H9A 119.6 . . ?
C12 C13 H9A 119.6 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H3BA 119.9 . . ?
C15 C14 H3BA 119.9 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H4BA 119.8 . . ?
C16 C15 H4BA 119.8 . . ?
C11 C16 C15 119.0(5) . . ?
C11 C16 H8A 120.5 . . ?
C15 C16 H8A 120.5 . . ?

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
S2 S2 C2S C2S 74(3) 2_556 . . 2_556 ?
O4 S2 C2S C2S 155(3) . . . 2_556 ?
O4 S2 C2S C2S 12(3) 2_556 . . 2_556 ?
O5 S2 C2S C2S -98(3) . . . 2_556 ?
O5 S2 C2S C2S 80(3) 2_556 . . 2_556 ?
S2 S2 C2S F4 163.6(8) 2_556 . . . ?
O4 S2 C2S F4 -115.3(7) . . . . ?
O4 S2 C2S F4 101.7(8) 2_556 . . . ?
O5 S2 C2S F4 -8.6(8) . . . . ?
C2S S2 C2S F4 90(3) 2_556 . . . ?
O5 S2 C2S F4 170.1(7) 2_556 . . . ?
S2 S2 C2S F5 -85.3(13) 2_556 . . . ?
O4 S2 C2S F5 -4.3(13) . . . . ?
O4 S2 C2S F5 -147.2(10) 2_556 . . . ?
O5 S2 C2S F5 102.5(12) . . . . ?
C2S S2 C2S F5 -159(4) 2_556 . . . ?
O5 S2 C2S F5 -78.8(12) 2_556 . . . ?
S2 S2 C2S F4 25.0(10) 2_556 . . 2_556 ?
O4 S2 C2S F4 106.1(9) . . . 2_556 ?
O4 S2 C2S F4 -36.9(12) 2_556 . . 2_556 ?
O5 S2 C2S F4 -147.1(9) . . . 2_556 ?
C2S S2 C2S F4 -49(3) 2_556 . . 2_556 ?
O5 S2 C2S F4 31.6(10) 2_556 . . 2_556 ?
O4 S2 C2S S2 81.1(4) . . . 2_556 ?
O4 S2 C2S S2 -61.9(5) 2_556 . . 2_556 ?
O5 S2 C2S S2 -172.2(6) . . . 2_556 ?
C2S S2 C2S S2 -74(3) 2_556 . . 2_556 ?
O5 S2 C2S S2 6.5(4) 2_556 . . 2_556 ?
S2 S2 C2S F5 90.1(7) 2_556 . . 2_556 ?
O4 S2 C2S F5 171.2(6) . . . 2_556 ?
O4 S2 C2S F5 28.2(9) 2_556 . . 2_556 ?
O5 S2 C2S F5 -82.0(7) . . . 2_556 ?
C2S S2 C2S F5 16(3) 2_556 . . 2_556 ?
O5 S2 C2S F5 96.7(6) 2_556 . . 2_556 ?
O4 S2 O4 S2 50.0(4) 2_556 . . 2_556 ?
O5 S2 O4 S2 171.6(3) . . . 2_556 ?
C2S S2 O4 S2 -80.6(6) . . . 2_556 ?
C2S S2 O4 S2 -71.2(6) 2_556 . . 2_556 ?
O5 S2 O4 S2 1.8(2) 2_556 . . 2_556 ?
S2 S2 O4 Ag2 -123.7(11) 2_556 . . . ?
O4 S2 O4 Ag2 -73.7(10) 2_556 . . . ?
O5 S2 O4 Ag2 47.9(12) . . . . ?
C2S S2 O4 Ag2 155.6(12) . . . . ?
C2S S2 O4 Ag2 165.1(11) 2_556 . . . ?
O5 S2 O4 Ag2 -121.9(11) 2_556 . . . ?
O4 S2 O5 S2 -127(2) . . . 2_556 ?
O4 S2 O5 S2 13.6(19) 2_556 . . 2_556 ?
C2S S2 O5 S2 132(2) . . . 2_556 ?
C2S S2 O5 S2 110(2) 2_556 . . 2_556 ?
O3 S1 C1S F1 -59.2(3) . . . . ?
O1 S1 C1S F1 -179.6(3) . . . . ?
O2 S1 C1S F1 61.5(3) . . . . ?
O3 S1 C1S F2 -179.2(2) . . . . ?
O1 S1 C1S F2 60.4(3) . . . . ?
O2 S1 C1S F2 -58.6(3) . . . . ?
O3 S1 C1S F3 61.0(3) . . . . ?
O1 S1 C1S F3 -59.4(3) . . . . ?
O2 S1 C1S F3 -178.4(2) . . . . ?
F5 C2S F4 C2S 157(2) . . . 2_556 ?
F4 C2S F4 C2S 53.8(12) 2_556 . . 2_556 ?
S2 C2S F4 C2S -82.6(16) . . . 2_556 ?
S2 C2S F4 C2S -75.2(16) 2_556 . . 2_556 ?
F5 C2S F4 C2S 1.8(14) 2_556 . . 2_556 ?
F4 C2S F5 C2S -118(5) . . . 2_556 ?
F4 C2S F5 C2S 5(5) 2_556 . . 2_556 ?
S2 C2S F5 C2S 128(6) . . . 2_556 ?
S2 C2S F5 C2S 105(6) 2_556 . . 2_556 ?
F5 C2S F5 C2S -41(2) 2_556 . . 2_556 ?
C4 N1 C1 N2 4.1(4) . . . . ?
Ag1 N1 C1 N2 -147.1(2) . . . . ?
C4 N1 C1 P1 -173.4(2) . . . . ?
Ag1 N1 C1 P1 35.5(3) . . . . ?
C2 N2 C1 N1 -4.6(4) . . . . ?
Ag2 N2 C1 N1 162.33(19) . . . . ?
C2 N2 C1 P1 173.10(19) . . . . ?
Ag2 N2 C1 P1 -20.0(2) . . . . ?
C5 P1 C1 N1 5.2(2) . . . . ?
C11 P1 C1 N1 112.3(2) . . . . ?
Ag2 P1 C1 N1 -125.99(19) 2_656 . . . ?
C5 P1 C1 N2 -172.56(18) . . . . ?
C11 P1 C1 N2 -65.4(2) . . . . ?
Ag2 P1 C1 N2 56.28(19) 2_656 . . . ?
C1 N2 C2 C3 1.3(4) . . . . ?
Ag2 N2 C2 C3 -166.5(2) . . . . ?
N2 C2 C3 C4 1.9(5) . . . . ?
C1 N1 C4 C3 -0.5(4) . . . . ?
Ag1 N1 C4 C3 153.9(3) . . . . ?
C2 C3 C4 N1 -2.4(5) . . . . ?
C11 P1 C5 C10 109.9(2) . . . . ?
C1 P1 C5 C10 -143.8(2) . . . . ?
Ag2 P1 C5 C10 -12.2(3) 2_656 . . . ?
C11 P1 C5 C6 -60.6(3) . . . . ?
C1 P1 C5 C6 45.7(3) . . . . ?
Ag2 P1 C5 C6 177.3(2) 2_656 . . . ?
C10 C5 C6 C7 0.4(5) . . . . ?
P1 C5 C6 C7 170.7(3) . . . . ?
C5 C6 C7 C8 -1.9(6) . . . . ?
C6 C7 C8 C9 1.9(7) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C5 -1.1(6) . . . . ?
C6 C5 C10 C9 1.1(5) . . . . ?
P1 C5 C10 C9 -169.9(3) . . . . ?
C5 P1 C11 C16 -90.2(3) . . . . ?
C1 P1 C11 C16 157.8(3) . . . . ?
Ag2 P1 C11 C16 33.7(3) 2_656 . . . ?
C5 P1 C11 C12 86.3(3) . . . . ?
C1 P1 C11 C12 -25.8(3) . . . . ?
Ag2 P1 C11 C12 -149.8(2) 2_656 . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
P1 C11 C12 C13 -175.3(3) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C12 C13 C14 C15 -1.6(7) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C12 C11 C16 C15 -2.5(6) . . . . ?
P1 C11 C16 C15 174.1(3) . . . . ?
C14 C15 C16 C11 2.0(7) . . . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.079



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_mr94_5
_database_code_depnum_ccdc_archive 'CCDC 2208216'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'trifluoromethanesulfonate with  diphenyl(2-pyrimidyl)phosphine'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Ag3 F9 N6 O9 P2 S3'
_chemical_formula_sum            'C39 H32 Ag3 F9 N6 O9 P2 S3'
_chemical_formula_weight         1381.43

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1210(10)
_cell_length_b                   14.6228(19)
_cell_length_c                   19.074(3)
_cell_angle_alpha                80.516(6)
_cell_angle_beta                 78.591(6)
_cell_angle_gamma                85.057(6)
_cell_volume                     2455.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4468
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.16

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.469
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43523
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         26.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9706
_reflns_number_gt                5395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+0.4855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9706
_refine_ls_number_parameters     642
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.44984(5) 0.69023(3) 0.23898(3) 0.03571(15) Uani 1 1 d . . . . .
Ag2 Ag 0.75746(5) 0.75456(4) 0.22583(3) 0.04149(17) Uani 1 1 d . . . . .
Ag3 Ag 0.66503(6) 0.32531(4) 0.39521(3) 0.05056(18) Uani 1 1 d . . . . .
P1' P 0.66261(16) 0.85645(11) 0.13171(9) 0.0262(4) Uani 1 1 d . . . . .
P1 P 0.57721(17) 0.54670(11) 0.27304(9) 0.0269(4) Uani 1 1 d . . . . .
S1 S 0.16193(17) 0.65771(12) 0.14640(10) 0.0383(4) Uani 1 1 d . . . . .
S2 S 0.6696(3) 0.28568(15) 0.57954(11) 0.0610(6) Uani 1 1 d . U . . .
S3 S 0.9896(2) 0.18316(16) 0.30270(13) 0.0636(6) Uani 1 1 d . . . . .
O1 O 0.2713(6) 0.6824(4) 0.0849(3) 0.0784(18) Uani 1 1 d . . . . .
O2 O 0.0251(5) 0.7127(4) 0.1521(3) 0.0670(16) Uani 1 1 d . . . . .
O3 O 0.2175(5) 0.6381(3) 0.2131(3) 0.0557(14) Uani 1 1 d . . . . .
O4 O 0.5061(7) 0.3056(5) 0.5934(4) 0.110(2) Uani 1 1 d . U . . .
O5 O 0.7414(7) 0.3229(4) 0.5094(3) 0.086(2) Uani 1 1 d . . . . .
O6 O 0.7399(5) 0.2999(4) 0.6364(3) 0.0614(15) Uani 1 1 d . . . . .
O7 O 0.9275(6) 0.2626(4) 0.3339(4) 0.085(2) Uani 1 1 d . . . . .
O8 O 1.1229(8) 0.1968(5) 0.2513(4) 0.115(3) Uani 1 1 d . . . . .
O9 O 0.8855(9) 0.1275(6) 0.2845(5) 0.139(3) Uani 1 1 d . . . . .
F1 F 0.2267(6) 0.4869(3) 0.1259(3) 0.0974(17) Uani 1 1 d . . . . .
F2 F 0.0214(6) 0.5062(4) 0.1964(3) 0.0980(18) Uani 1 1 d . . . . .
F3 F 0.0402(7) 0.5475(4) 0.0826(3) 0.110(2) Uani 1 1 d . . . . .
F4 F 0.8283(12) 0.1346(6) 0.5734(5) 0.200(4) Uani 1 1 d . . . . .
F5 F 0.6123(9) 0.1191(4) 0.6408(4) 0.133(3) Uani 1 1 d . . . . .
F6 F 0.6335(11) 0.1391(5) 0.5268(4) 0.157(3) Uani 1 1 d . . . . .
F7 F 0.9508(15) 0.0880(6) 0.4303(5) 0.217(5) Uani 1 1 d . . . . .
F8 F 1.1139(13) 0.0319(6) 0.3555(5) 0.213(5) Uani 1 1 d . . . . .
F9 F 1.1566(11) 0.1489(6) 0.3982(5) 0.181(4) Uani 1 1 d . . . . .
C1S C 0.1102(8) 0.5442(6) 0.1373(5) 0.055(2) Uani 1 1 d . . . . .
C2S C 0.6816(15) 0.1651(8) 0.5791(6) 0.098(3) Uani 1 1 d . . . . .
C3S C 1.0520(16) 0.1094(8) 0.3764(7) 0.101(4) Uani 1 1 d . . . . .
N1 N 0.7789(5) 0.4710(3) 0.3600(3) 0.0318(13) Uani 1 1 d . . . . .
N2 N 0.8107(5) 0.6268(3) 0.3031(3) 0.0270(12) Uani 1 1 d . . . . .
C1 C 0.7395(6) 0.5476(4) 0.3177(3) 0.0232(14) Uani 1 1 d . . . . .
C2 C 0.9316(7) 0.6272(4) 0.3334(3) 0.0334(16) Uani 1 1 d . . . . .
H2 H 0.983351 0.681261 0.324639 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9820(7) 0.5517(5) 0.3766(4) 0.0394(18) Uani 1 1 d . . . . .
H3 H 1.067362 0.552825 0.396177 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9013(7) 0.4755(5) 0.3894(4) 0.0394(18) Uani 1 1 d . . . . .
H4 H 0.931050 0.423734 0.419743 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4486(6) 0.4690(4) 0.3361(4) 0.0312(16) Uani 1 1 d . . . . .
C6 C 0.4311(7) 0.4642(5) 0.4104(4) 0.0404(18) Uani 1 1 d . . . . .
H6 H 0.490566 0.498305 0.429713 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3247(8) 0.4082(5) 0.4563(4) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.313986 0.403993 0.506207 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2350(8) 0.3591(5) 0.4269(5) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.165487 0.320510 0.457363 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2476(8) 0.3667(5) 0.3538(5) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.183463 0.335963 0.334507 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3557(7) 0.4200(5) 0.3087(4) 0.0416(18) Uani 1 1 d . . . . .
H10 H 0.366299 0.423123 0.258856 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6468(6) 0.4822(4) 0.1988(3) 0.0315(15) Uani 1 1 d . . . . .
C12 C 0.6055(7) 0.5153(5) 0.1325(4) 0.0462(19) Uani 1 1 d . . . . .
H12 H 0.550409 0.571626 0.126329 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6454(9) 0.4653(7) 0.0761(4) 0.066(2) Uani 1 1 d . . . . .
H13 H 0.616697 0.487387 0.031986 0.079 Uiso 1 1 calc R U . . .
C14 C 0.7279(9) 0.3824(6) 0.0851(5) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.752567 0.347513 0.047416 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7733(9) 0.3514(5) 0.1488(4) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.832314 0.296458 0.153793 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7334(8) 0.3998(5) 0.2054(4) 0.0478(19) Uani 1 1 d . . . . .
H16 H 0.764569 0.377380 0.248960 0.057 Uiso 1 1 calc R U . . .
N1' N 0.3740(5) 0.8362(3) 0.2017(3) 0.0277(12) Uani 1 1 d . . . . .
N2' N 0.4270(5) 0.9868(4) 0.1409(3) 0.0381(14) Uani 1 1 d . . . . .
C1' C 0.4664(6) 0.8984(4) 0.1607(3) 0.0263(14) Uani 1 1 d . . . . .
C2' C 0.2855(7) 1.0137(5) 0.1639(4) 0.0429(18) Uani 1 1 d . . . . .
H2' H 0.254976 1.075517 0.151287 0.051 Uiso 1 1 calc R U . . .
C3' C 0.1822(7) 0.9551(5) 0.2053(4) 0.0385(17) Uani 1 1 d . . . . .
H3' H 0.083393 0.975459 0.220612 0.046 Uiso 1 1 calc R U . . .
C4' C 0.2315(6) 0.8653(5) 0.2229(3) 0.0356(17) Uani 1 1 d . . . . .
H4' H 0.164250 0.823054 0.250381 0.043 Uiso 1 1 calc R U . . .
C5' C 0.7570(6) 0.9621(4) 0.0942(3) 0.0274(15) Uani 1 1 d . . . . .
C6' C 0.8145(7) 1.0074(4) 0.1400(4) 0.0388(17) Uani 1 1 d . . . . .
H6' H 0.808139 0.981178 0.188263 0.047 Uiso 1 1 calc R U . . .
C7' C 0.8817(8) 1.0914(5) 0.1153(5) 0.055(2) Uani 1 1 d . . . . .
H7' H 0.918754 1.121862 0.146647 0.065 Uiso 1 1 calc R U . . .
C8' C 0.8922(7) 1.1286(5) 0.0438(5) 0.049(2) Uani 1 1 d . . . . .
H8' H 0.936177 1.185019 0.026609 0.059 Uiso 1 1 calc R U . . .
C9' C 0.8389(7) 1.0839(5) -0.0025(4) 0.0450(19) Uani 1 1 d . . . . .
H9' H 0.847553 1.109642 -0.050987 0.054 Uiso 1 1 calc R U . . .
C10' C 0.7722(7) 1.0004(4) 0.0224(4) 0.0366(17) Uani 1 1 d . . . . .
H10' H 0.737230 0.969817 -0.009553 0.044 Uiso 1 1 calc R U . . .
C11' C 0.6535(6) 0.8009(4) 0.0550(3) 0.0254(14) Uani 1 1 d . . . . .
C12' C 0.5439(7) 0.8245(5) 0.0127(4) 0.0419(18) Uani 1 1 d . . . . .
H12' H 0.467614 0.868847 0.024751 0.050 Uiso 1 1 calc R U . . .
C13' C 0.5490(8) 0.7822(6) -0.0466(4) 0.057(2) Uani 1 1 d . . . . .
H13' H 0.474716 0.797711 -0.074280 0.068 Uiso 1 1 calc R U . . .
C14' C 0.6595(10) 0.7185(6) -0.0658(4) 0.062(2) Uani 1 1 d . . . . .
H14' H 0.661128 0.690696 -0.106409 0.074 Uiso 1 1 calc R U . . .
C15' C 0.7693(9) 0.6949(5) -0.0252(5) 0.061(2) Uani 1 1 d . . . . .
H15' H 0.847146 0.652418 -0.039163 0.074 Uiso 1 1 calc R U . . .
C16' C 0.7644(7) 0.7338(5) 0.0361(4) 0.0461(19) Uani 1 1 d . . . . .
H16' H 0.835900 0.715087 0.064930 0.055 Uiso 1 1 calc R U . . .
N1S N 0.8254(9) 0.8491(5) 0.3145(5) 0.078(2) Uani 1 1 d . . . . .
N2S N 0.5535(8) 0.2149(5) 0.3633(5) 0.078(2) Uani 1 1 d . . . . .
C4S C 0.7952(12) 0.8735(8) 0.3652(6) 0.084(3) Uani 1 1 d . U . . .
C5S C 0.7549(16) 0.9051(11) 0.4351(7) 0.168(5) Uani 1 1 d . U . . .
H1S H 0.842498 0.902446 0.456346 0.252 Uiso 1 1 calc R U . . .
H2S H 0.681905 0.865959 0.466291 0.252 Uiso 1 1 calc R U . . .
H3S H 0.713553 0.967954 0.428964 0.252 Uiso 1 1 calc R U . . .
C6S C 0.5335(10) 0.1751(7) 0.3218(6) 0.078(3) Uani 1 1 d . . . . .
C7S C 0.5029(14) 0.1249(10) 0.2668(7) 0.157(6) Uani 1 1 d . . . . .
H4S H 0.409701 0.148792 0.252950 0.235 Uiso 1 1 calc R U . . .
H5S H 0.496582 0.060084 0.285936 0.235 Uiso 1 1 calc R U . . .
H6S H 0.582187 0.132731 0.225266 0.235 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1' 2.231(5) . ?
Ag1 P1 2.3677(16) . ?
Ag1 O3 2.476(4) . ?
Ag1 Ag2 2.9865(7) . ?
Ag2 N2 2.262(5) . ?
Ag2 P1' 2.3879(16) . ?
Ag2 N1S 2.547(8) . ?
Ag3 N2S 2.205(8) . ?
Ag3 N1 2.388(5) . ?
Ag3 O5 2.408(6) . ?
P1' C5' 1.806(6) . ?
P1' C11' 1.805(6) . ?
P1' C1' 1.848(6) . ?
P1 C11 1.810(7) . ?
P1 C5 1.827(6) . ?
P1 C1 1.849(5) . ?
S1 O1 1.401(5) . ?
S1 O2 1.421(5) . ?
S1 O3 1.438(5) . ?
S1 C1S 1.809(8) . ?
S2 O6 1.416(5) . ?
S2 O5 1.411(6) . ?
S2 O4 1.474(6) . ?
S2 C2S 1.758(11) . ?
S3 O8 1.409(7) . ?
S3 O7 1.417(6) . ?
S3 O9 1.429(7) . ?
S3 C3S 1.782(12) . ?
F1 C1S 1.302(8) . ?
F2 C1S 1.321(9) . ?
F3 C1S 1.318(9) . ?
F4 C2S 1.363(13) . ?
F5 C2S 1.325(11) . ?
F6 C2S 1.289(12) . ?
F7 C3S 1.255(14) . ?
F8 C3S 1.308(12) . ?
F9 C3S 1.322(13) . ?
N1 C1 1.335(7) . ?
N1 C4 1.356(7) . ?
N2 C1 1.339(7) . ?
N2 C2 1.344(7) . ?
C2 C3 1.368(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.350(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.384(9) . ?
C5 C10 1.382(9) . ?
C6 C7 1.394(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.384(9) . ?
C11 C12 1.390(9) . ?
C12 C13 1.372(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N1' C1' 1.336(7) . ?
N1' C4' 1.336(7) . ?
N2' C1' 1.325(7) . ?
N2' C2' 1.326(8) . ?
C2' C3' 1.366(9) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.360(8) . ?
C3' H3' 0.9300 . ?
C4' H4' 0.9300 . ?
C5' C10' 1.376(8) . ?
C5' C6' 1.380(9) . ?
C6' C7' 1.390(9) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.370(10) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.362(10) . ?
C8' H8' 0.9300 . ?
C9' C10' 1.382(9) . ?
C9' H9' 0.9300 . ?
C10' H10' 0.9300 . ?
C11' C16' 1.385(9) . ?
C11' C12' 1.392(8) . ?
C12' C13' 1.367(10) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.350(11) . ?
C13' H13' 0.9300 . ?
C14' C15' 1.371(10) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.373(10) . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
N1S C4S 1.063(11) . ?
N2S C6S 1.107(11) . ?
C4S C5S 1.452(16) . ?
C5S H1S 0.9600 . ?
C5S H2S 0.9600 . ?
C5S H3S 0.9600 . ?
C6S C7S 1.458(14) . ?
C7S H4S 0.9600 . ?
C7S H5S 0.9600 . ?
C7S H6S 0.9600 . ?

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
N1' Ag1 P1 168.90(12) . . ?
N1' Ag1 O3 88.68(16) . . ?
P1 Ag1 O3 101.53(12) . . ?
N1' Ag1 Ag2 88.75(12) . . ?
P1 Ag1 Ag2 80.24(4) . . ?
O3 Ag1 Ag2 164.01(12) . . ?
N2 Ag2 P1' 162.71(13) . . ?
N2 Ag2 N1S 86.8(2) . . ?
P1' Ag2 N1S 109.60(18) . . ?
N2 Ag2 Ag1 89.35(11) . . ?
P1' Ag2 Ag1 77.21(4) . . ?
N1S Ag2 Ag1 122.7(2) . . ?
N2S Ag3 N1 147.5(3) . . ?
N2S Ag3 O5 126.6(3) . . ?
N1 Ag3 O5 85.67(18) . . ?
C5' P1' C11' 105.4(3) . . ?
C5' P1' C1' 103.3(3) . . ?
C11' P1' C1' 103.0(3) . . ?
C5' P1' Ag2 117.92(19) . . ?
C11' P1' Ag2 113.21(19) . . ?
C1' P1' Ag2 112.50(19) . . ?
C11 P1 C5 103.8(3) . . ?
C11 P1 C1 104.5(3) . . ?
C5 P1 C1 105.0(3) . . ?
C11 P1 Ag1 113.8(2) . . ?
C5 P1 Ag1 110.17(19) . . ?
C1 P1 Ag1 118.23(19) . . ?
O1 S1 O2 116.6(4) . . ?
O1 S1 O3 114.5(3) . . ?
O2 S1 O3 113.0(3) . . ?
O1 S1 C1S 104.6(4) . . ?
O2 S1 C1S 104.4(3) . . ?
O3 S1 C1S 101.6(3) . . ?
O6 S2 O5 115.3(4) . . ?
O6 S2 O4 113.9(4) . . ?
O5 S2 O4 113.7(4) . . ?
O6 S2 C2S 106.2(5) . . ?
O5 S2 C2S 104.3(5) . . ?
O4 S2 C2S 101.5(6) . . ?
O8 S3 O7 115.0(4) . . ?
O8 S3 O9 115.2(5) . . ?
O7 S3 O9 116.1(4) . . ?
O8 S3 C3S 102.8(6) . . ?
O7 S3 C3S 102.7(5) . . ?
O9 S3 C3S 102.1(6) . . ?
S1 O3 Ag1 127.8(3) . . ?
S2 O5 Ag3 129.1(4) . . ?
F1 C1S F3 106.6(7) . . ?
F1 C1S F2 106.8(7) . . ?
F3 C1S F2 107.6(7) . . ?
F1 C1S S1 111.9(5) . . ?
F3 C1S S1 112.0(6) . . ?
F2 C1S S1 111.6(6) . . ?
F6 C2S F5 108.3(10) . . ?
F6 C2S F4 106.9(11) . . ?
F5 C2S F4 105.3(10) . . ?
F6 C2S S2 115.2(8) . . ?
F5 C2S S2 112.3(9) . . ?
F4 C2S S2 108.3(8) . . ?
F7 C3S F8 107.2(12) . . ?
F7 C3S F9 107.9(12) . . ?
F8 C3S F9 106.5(12) . . ?
F7 C3S S3 114.6(11) . . ?
F8 C3S S3 109.9(9) . . ?
F9 C3S S3 110.3(8) . . ?
C1 N1 C4 116.2(5) . . ?
C1 N1 Ag3 130.3(4) . . ?
C4 N1 Ag3 113.5(4) . . ?
C1 N2 C2 116.3(5) . . ?
C1 N2 Ag2 126.1(3) . . ?
C2 N2 Ag2 117.4(4) . . ?
N2 C1 N1 125.0(5) . . ?
N2 C1 P1 115.8(4) . . ?
N1 C1 P1 119.2(4) . . ?
N2 C2 C3 123.0(6) . . ?
N2 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 N1 123.0(6) . . ?
C3 C4 H4 118.5 . . ?
N1 C4 H4 118.5 . . ?
C6 C5 C10 118.9(6) . . ?
C6 C5 P1 122.2(5) . . ?
C10 C5 P1 118.6(5) . . ?
C5 C6 C7 120.1(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.4(7) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.7(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C5 121.1(7) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C16 C11 C12 118.4(7) . . ?
C16 C11 P1 123.5(5) . . ?
C12 C11 P1 118.0(5) . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.5(7) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C1' N1' C4' 117.3(5) . . ?
C1' N1' Ag1 122.9(4) . . ?
C4' N1' Ag1 119.7(4) . . ?
C1' N2' C2' 116.5(5) . . ?
N2' C1' N1' 124.5(5) . . ?
N2' C1' P1' 118.9(5) . . ?
N1' C1' P1' 116.6(4) . . ?
N2' C2' C3' 123.3(6) . . ?
N2' C2' H2' 118.3 . . ?
C3' C2' H2' 118.3 . . ?
C4' C3' C2' 116.5(6) . . ?
C4' C3' H3' 121.8 . . ?
C2' C3' H3' 121.8 . . ?
N1' C4' C3' 121.8(6) . . ?
N1' C4' H4' 119.1 . . ?
C3' C4' H4' 119.1 . . ?
C10' C5' C6' 118.5(6) . . ?
C10' C5' P1' 123.0(5) . . ?
C6' C5' P1' 118.5(5) . . ?
C5' C6' C7' 121.3(7) . . ?
C5' C6' H6' 119.4 . . ?
C7' C6' H6' 119.4 . . ?
C8' C7' C6' 118.7(7) . . ?
C8' C7' H7' 120.6 . . ?
C6' C7' H7' 120.6 . . ?
C7' C8' C9' 120.8(7) . . ?
C7' C8' H8' 119.6 . . ?
C9' C8' H8' 119.6 . . ?
C8' C9' C10' 120.2(7) . . ?
C8' C9' H9' 119.9 . . ?
C10' C9' H9' 119.9 . . ?
C5' C10' C9' 120.5(6) . . ?
C5' C10' H10' 119.8 . . ?
C9' C10' H10' 119.8 . . ?
C16' C11' C12' 118.7(6) . . ?
C16' C11' P1' 118.1(5) . . ?
C12' C11' P1' 123.2(5) . . ?
C13' C12' C11' 119.7(6) . . ?
C13' C12' H12' 120.2 . . ?
C11' C12' H12' 120.2 . . ?
C14' C13' C12' 121.4(7) . . ?
C14' C13' H13' 119.3 . . ?
C12' C13' H13' 119.3 . . ?
C13' C14' C15' 119.8(8) . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' H14' 120.1 . . ?
C16' C15' C14' 120.1(7) . . ?
C16' C15' H15' 119.9 . . ?
C14' C15' H15' 119.9 . . ?
C15' C16' C11' 120.3(6) . . ?
C15' C16' H16' 119.9 . . ?
C11' C16' H16' 119.9 . . ?
C4S N1S Ag2 147.8(9) . . ?
C6S N2S Ag3 150.9(9) . . ?
N1S C4S C5S 178.9(14) . . ?
C4S C5S H1S 109.5 . . ?
C4S C5S H2S 109.5 . . ?
H1S C5S H2S 109.5 . . ?
C4S C5S H3S 109.5 . . ?
H1S C5S H3S 109.5 . . ?
H2S C5S H3S 109.5 . . ?
N2S C6S C7S 178.0(11) . . ?
C6S C7S H4S 109.5 . . ?
C6S C7S H5S 109.5 . . ?
H4S C7S H5S 109.5 . . ?
C6S C7S H6S 109.5 . . ?
H4S C7S H6S 109.5 . . ?
H5S C7S H6S 109.5 . . ?

_refine_diff_density_max         1.423
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.116



