# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1958
 

data_scy1 

 

_audit_creation_method            SHELXL-97 

_chemical_name_systematic 

; 

 ? 

; 

_chemical_name_common             ? 

_chemical_melting_point           ? 

_chemical_formula_moiety          ? 

_chemical_formula_sum 

 'C51 H42 Ag3 F9 N14 O9 S3' 

_chemical_formula_weight          1585.78 

 

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' 

 'S'  'S'   0.1246   0.1234 

 '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' 

 'O'  'O'   0.0106   0.0060 

 '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' 

 

_symmetry_cell_setting            Rhombohedral 

_symmetry_space_group_name_H-M    R-3 

 

loop_ 

 _symmetry_equiv_pos_as_xyz 

 'x, y, z' 

 '-y, x-y, z' 

 '-x+y, -x, z' 

 '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' 

 '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' 

 '-x, -y, -z' 

 'y, -x+y, -z' 

 'x-y, x, -z' 

 '-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' 

 '-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' 

 

_cell_length_a                    15.7580(10) 

_cell_length_b                    15.7580(10) 

_cell_length_c                    40.459(4) 

_cell_angle_alpha                 90.00 

_cell_angle_beta                  90.00 

_cell_angle_gamma                 120.00 

_cell_volume                      8700.6(12) 

_cell_formula_units_Z             6 

_cell_measurement_temperature     293(2) 

_cell_measurement_reflns_used     CCD 

_cell_measurement_theta_min       ? 

_cell_measurement_theta_max       ? 

 

_exptl_crystal_description        Prism 

_exptl_crystal_colour             Colorless 

_exptl_crystal_size_max           0.1 

_exptl_crystal_size_mid           0.2 

_exptl_crystal_size_min           0.2 

_exptl_crystal_density_meas       ? 

_exptl_crystal_density_diffrn     1.816 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              4728 

_exptl_absorpt_coefficient_mu     1.208 

_exptl_absorpt_correction_type    ABSCOR 

_exptl_absorpt_correction_T_min   0.881 

_exptl_absorpt_correction_T_max   1.119 

_exptl_absorpt_process_details    ? 

 

_exptl_special_details 

; 

 ? 

; 

 

_diffrn_ambient_temperature       293(2) 

_diffrn_radiation_wavelength      0.71073 

_diffrn_radiation_type            MoK\a 

_diffrn_radiation_source          'fine-focus sealed tube' 

_diffrn_radiation_monochromator   graphite 

_diffrn_measurement_device_type   IP 

_diffrn_measurement_method        ? 

_diffrn_detector_area_resol_mean  ? 

_diffrn_standards_number          ? 

_diffrn_standards_interval_count  ? 

_diffrn_standards_interval_time   ? 

_diffrn_standards_decay_%         ? 

_diffrn_reflns_number             9159 

_diffrn_reflns_av_R_equivalents   0.0458 

_diffrn_reflns_av_sigmaI/netI     0.0469 

_diffrn_reflns_limit_h_min        -16 

_diffrn_reflns_limit_h_max        19 

_diffrn_reflns_limit_k_min        -19 

_diffrn_reflns_limit_k_max        19 

_diffrn_reflns_limit_l_min        -25 

_diffrn_reflns_limit_l_max        48 

_diffrn_reflns_theta_min          1.51 

_diffrn_reflns_theta_max          25.53 

_reflns_number_total              3465 

_reflns_number_gt                 3238 

_reflns_threshold_expression      >2sigma(I) 

 

_computing_data_collection        ? 

_computing_cell_refinement        ? 

_computing_data_reduction         ? 

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 

_computing_molecular_graphics     ? 

_computing_publication_material   ? 

 

_refine_special_details 

; 

 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 

 goodness of fit S are based on F^2^, conventional R-factors R are based 

 on F, with F set to zero for negative F^2^. The threshold expression of 

 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 

 not relevant to the choice of reflections for refinement.  R-factors based 

 on F^2^ are statistically about twice as large as those based on F, and R- 

 factors based on ALL data will be even larger. 

; 

 

_refine_ls_structure_factor_coef  Fsqd  

_refine_ls_matrix_type            full 

_refine_ls_weighting_scheme       calc  

_refine_ls_weighting_details 

 'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+12.6307P] where P=(Fo^2^+2Fc^2^)/3' 

_atom_sites_solution_primary      direct 

_atom_sites_solution_secondary    difmap 

_atom_sites_solution_hydrogens    geom 

_refine_ls_hydrogen_treatment     mixed 

_refine_ls_extinction_method      SHELXL 

_refine_ls_extinction_coef        0.00072(7) 

_refine_ls_extinction_expression 

 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 

_refine_ls_number_reflns          3465 

_refine_ls_number_parameters      269 

_refine_ls_number_restraints      18 

_refine_ls_R_factor_all           0.0564 

_refine_ls_R_factor_gt            0.0509 

_refine_ls_wR_factor_ref          0.1568 

_refine_ls_wR_factor_gt           0.1523 

_refine_ls_goodness_of_fit_ref    1.138 

_refine_ls_restrained_S_all       1.213 

_refine_ls_shift/su_max           0.001 

_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_symmetry_multiplicity 

 _atom_site_calc_flag 

 _atom_site_refinement_flags 

 _atom_site_disorder_assembly 

 _atom_site_disorder_group 

Ag1 Ag 0.794179(18) 0.458236(18) 0.067885(6) 0.06652(9) Uani 1 1 d . . . 

N1 N 0.6667 0.3333 0.13161(10) 0.0499(10) Uani 1 3 d S . . 

N2 N 0.70361(18) 0.58231(19) 0.14560(6) 0.0600(7) Uani 1 1 d . . . 

H2 H 0.6762 0.5803 0.1642 0.072 Uiso 1 1 calc R . . 

N3 N 0.74863(17) 0.53069(18) 0.10183(6) 0.0563(6) Uani 1 1 d . . . 

N4 N 0.6667 0.3333 -0.00460(10) 0.0547(11) Uani 1 3 d S . . 

N5 N 0.89649(19) 0.3631(2) -0.01370(6) 0.0633(7) Uani 1 1 d . . . 

H5 H 0.8921 0.3452 -0.0340 0.076 Uiso 1 1 calc R . . 

N6 N 0.86610(17) 0.41634(19) 0.03238(6) 0.0571(7) Uani 1 1 d . . . 

C1 C 0.6400(2) 0.4047(2) 0.14387(7) 0.0566(8) Uani 1 1 d . . . 

H1A H 0.6472 0.4088 0.1677 0.068 Uiso 1 1 calc R . . 

H1B H 0.5715 0.3806 0.1389 0.068 Uiso 1 1 calc R . . 

C2 C 0.6991(2) 0.5048(2) 0.12978(7) 0.0515(7) Uani 1 1 d . . . 

C3 C 0.7595(2) 0.6652(2) 0.12695(8) 0.0593(8) Uani 1 1 d . . . 

C4 C 0.7845(3) 0.7626(2) 0.13087(9) 0.0737(10) Uani 1 1 d . . . 

H4 H 0.7639 0.7836 0.1491 0.088 Uiso 1 1 calc R . . 

C5 C 0.8414(3) 0.8263(3) 0.10648(10) 0.0853(13) Uani 1 1 d . . . 

H5A H 0.8589 0.8919 0.1081 0.102 Uiso 1 1 calc R . . 

C6 C 0.8733(3) 0.7959(3) 0.07975(12) 0.0882(14) Uani 1 1 d . . . 

H6 H 0.9134 0.8419 0.0642 0.106 Uiso 1 1 calc R . . 

C7 C 0.8470(3) 0.6974(3) 0.07534(10) 0.0757(11) Uani 1 1 d . . . 

H7 H 0.8674 0.6768 0.0570 0.091 Uiso 1 1 calc R . . 

C8 C 0.7895(2) 0.6328(2) 0.09944(8) 0.0579(8) Uani 1 1 d . . . 

C9 C 0.7655(2) 0.4067(3) -0.01623(8) 0.0645(9) Uani 1 1 d . . . 

H9A H 0.7760 0.4720 -0.0122 0.077 Uiso 1 1 calc R . . 

H9B H 0.7700 0.3993 -0.0399 0.077 Uiso 1 1 calc R . . 

C10 C 0.8424(2) 0.3956(2) 0.00084(8) 0.0578(8) Uani 1 1 d . . . 

C11 C 0.9601(2) 0.3630(2) 0.00918(8) 0.0632(9) Uani 1 1 d . . . 

C12 C 1.0306(3) 0.3349(3) 0.00772(11) 0.0827(12) Uani 1 1 d . . . 

H12 H 1.0409 0.3094 -0.0116 0.099 Uiso 1 1 calc R . . 

C13 C 1.0838(3) 0.3457(3) 0.03527(12) 0.0887(13) Uani 1 1 d . . . 

H13 H 1.1315 0.3274 0.0349 0.106 Uiso 1 1 calc R . . 

C14 C 1.0681(3) 0.3843(3) 0.06456(12) 0.0873(14) Uani 1 1 d . . . 

H14 H 1.1063 0.3919 0.0831 0.105 Uiso 1 1 calc R . . 

C15 C 0.9968(3) 0.4112(3) 0.06631(9) 0.0724(11) Uani 1 1 d . . . 

H15 H 0.9865 0.4368 0.0856 0.087 Uiso 1 1 calc R . . 

C16 C 0.9416(2) 0.3983(2) 0.03817(8) 0.0607(9) Uani 1 1 d . . . 

S1 S 0.62550(7) 0.95361(7) 0.10883(2) 0.0737(3) Uani 1 1 d . . . 

O1 O 0.6227(2) 0.9315(3) 0.07486(7) 0.1134(14) Uani 1 1 d . . . 

O2 O 0.7014(2) 0.9490(2) 0.12691(7) 0.0998(10) Uani 1 1 d . . . 

O3 O 0.6145(3) 1.0354(2) 0.11561(10) 0.1141(12) Uani 1 1 d . . . 

C17 C 0.5135(4) 0.8510(4) 0.12316(16) 0.1200(18) Uani 1 1 d . . . 

F1 F 0.5129(3) 0.7684(3) 0.11879(12) 0.1776(18) Uani 1 1 d U . . 

F2 F 0.4365(3) 0.8476(3) 0.10941(13) 0.1845(18) Uani 1 1 d U . . 

F3 F 0.5103(3) 0.8581(4) 0.15613(11) 0.1910(17) Uani 1 1 d U . . 

 

loop_ 

 _atom_site_aniso_label 

 _atom_site_aniso_U_11 

 _atom_site_aniso_U_22 

 _atom_site_aniso_U_33 

 _atom_site_aniso_U_23 

 _atom_site_aniso_U_13 

 _atom_site_aniso_U_12 

Ag1 0.08276(13) 0.07609(13) 0.05221(16) -0.00390(9) 0.01219(10) 0.04832(10) 

N1 0.0501(13) 0.0501(13) 0.049(2) 0.000 0.000 0.0251(6) 

N2 0.0705(12) 0.0624(12) 0.0493(13) -0.0026(10) 0.0085(11) 0.0349(10) 

N3 0.0633(11) 0.0580(11) 0.0509(13) -0.0014(10) 0.0077(11) 0.0328(9) 

N4 0.0594(15) 0.0594(15) 0.045(2) 0.000 0.000 0.0297(7) 

N5 0.0645(12) 0.0732(14) 0.0509(13) -0.0062(11) 0.0112(11) 0.0334(11) 

N6 0.0621(12) 0.0595(12) 0.0492(13) -0.0039(10) 0.0077(11) 0.0300(10) 

C1 0.0588(13) 0.0595(14) 0.0510(15) -0.0018(12) 0.0045(12) 0.0292(11) 

C2 0.0546(12) 0.0580(13) 0.0455(14) -0.0041(11) 0.0023(11) 0.0308(10) 

C3 0.0665(15) 0.0593(14) 0.0520(16) -0.0041(13) 0.0001(13) 0.0313(12) 

C4 0.095(2) 0.0597(15) 0.070(2) -0.0138(15) -0.0086(18) 0.0417(14) 

C5 0.112(3) 0.0589(17) 0.079(2) -0.0011(17) -0.006(2) 0.0382(17) 

C6 0.092(2) 0.072(2) 0.091(3) 0.0174(19) 0.016(2) 0.0341(18) 

C7 0.0806(19) 0.0741(18) 0.071(2) 0.0113(16) 0.0177(17) 0.0373(15) 

C8 0.0585(13) 0.0628(14) 0.0566(16) 0.0014(13) 0.0033(13) 0.0334(11) 

C9 0.0701(16) 0.0663(16) 0.0540(16) 0.0038(14) 0.0035(14) 0.0317(13) 

C10 0.0616(14) 0.0593(14) 0.0485(15) -0.0023(12) 0.0095(13) 0.0272(12) 

C11 0.0607(14) 0.0622(15) 0.0624(18) -0.0027(14) 0.0129(14) 0.0276(12) 

C12 0.0719(17) 0.089(2) 0.092(3) 0.0040(19) 0.0258(19) 0.0435(15) 

C13 0.0643(16) 0.093(2) 0.113(3) 0.020(2) 0.017(2) 0.0422(15) 

C14 0.0637(19) 0.087(2) 0.096(3) 0.017(2) -0.001(2) 0.0265(18) 

C15 0.0634(17) 0.078(2) 0.066(2) 0.0007(17) 0.0016(16) 0.0280(15) 

C16 0.0558(14) 0.0638(16) 0.0565(17) -0.0011(14) 0.0072(13) 0.0255(12) 

S1 0.0831(5) 0.0784(5) 0.0557(4) -0.0005(4) -0.0111(4) 0.0375(4) 

O1 0.108(2) 0.152(3) 0.0536(14) -0.0100(16) -0.0207(14) 0.0457(19) 

O2 0.1099(16) 0.141(2) 0.0657(15) -0.0184(15) -0.0271(13) 0.0758(15) 

O3 0.127(2) 0.0803(16) 0.137(3) -0.0052(18) -0.017(2) 0.0530(15) 

C17 0.137(3) 0.112(3) 0.128(4) 0.035(3) 0.024(3) 0.076(2) 

F1 0.198(3) 0.0966(19) 0.222(4) 0.027(2) 0.044(3) 0.062(2) 

F2 0.103(2) 0.174(3) 0.250(4) 0.078(3) 0.015(3) 0.050(2) 

F3 0.222(3) 0.217(3) 0.157(3) 0.073(2) 0.096(2) 0.126(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 

Ag1 N3 2.127(3) . ? 

Ag1 N6 2.129(3) . ? 

Ag1 O3 3.074(4) 2_765 ? 

Ag1 Ag1 3.4452(5) 2_655 ? 

N1 C1 1.469(4) 3_665 ? 

N1 C1 1.469(4) 2_655 ? 

N1 C1 1.469(4) . ? 

N2 C2 1.350(4) . ? 

N2 C3 1.379(4) . ? 

N2 H2 0.8600 . ? 

N3 C2 1.317(4) . ? 

N3 C8 1.407(4) . ? 

N4 C9 1.477(3) 3_665 ? 

N4 C9 1.477(3) . ? 

N4 C9 1.477(3) 2_655 ? 

N5 C10 1.331(5) . ? 

N5 C11 1.365(5) . ? 

N5 H5 0.8600 . ? 

N6 C10 1.324(4) . ? 

N6 C16 1.374(5) . ? 

C1 C2 1.487(4) . ? 

C1 H1A 0.9700 . ? 

C1 H1B 0.9700 . ? 

C3 C4 1.389(5) . ? 

C3 C8 1.402(5) . ? 

C4 C5 1.373(5) . ? 

C4 H4 0.9300 . ? 

C5 C6 1.375(7) . ? 

C5 H5A 0.9300 . ? 

C6 C7 1.404(6) . ? 

C6 H6 0.9300 . ? 

C7 C8 1.372(5) . ? 

C7 H7 0.9300 . ? 

C9 C10 1.480(5) . ? 

C9 H9A 0.9700 . ? 

C9 H9B 0.9700 . ? 

C11 C12 1.388(6) . ? 

C11 C16 1.391(5) . ? 

C12 C13 1.354(6) . ? 

C12 H12 0.9300 . ? 

C13 C14 1.409(7) . ? 

C13 H13 0.9300 . ? 

C14 C15 1.387(7) . ? 

C14 H14 0.9300 . ? 

C15 C16 1.385(5) . ? 

C15 H15 0.9300 . ? 

S1 O3 1.411(4) . ? 

S1 O1 1.413(3) . ? 

S1 O2 1.434(3) . ? 

S1 C17 1.792(5) . ? 

C17 F1 1.308(8) . ? 

C17 F2 1.311(7) . ? 

C17 F3 1.342(7) . ? 

F1 F3 2.788(7) 14_455 ? 

F1 F2 2.822(5) 3_565 ? 

 

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 

N3 Ag1 N6 167.68(9) . . ? 

N3 Ag1 O3 71.74(9) . 2_765 ? 

N6 Ag1 O3 100.39(9) . 2_765 ? 

N3 Ag1 Ag1 72.25(6) . 2_655 ? 

N6 Ag1 Ag1 118.12(6) . 2_655 ? 

O3 Ag1 Ag1 138.85(7) 2_765 2_655 ? 

C1 N1 C1 109.2(2) 3_665 2_655 ? 

C1 N1 C1 109.2(2) 3_665 . ? 

C1 N1 C1 109.2(2) 2_655 . ? 

C2 N2 C3 108.5(3) . . ? 

C2 N2 H2 125.7 . . ? 

C3 N2 H2 125.7 . . ? 

C2 N3 C8 106.0(3) . . ? 

C2 N3 Ag1 134.0(2) . . ? 

C8 N3 Ag1 119.02(19) . . ? 

C9 N4 C9 110.35(19) 3_665 . ? 

C9 N4 C9 110.35(19) 3_665 2_655 ? 

C9 N4 C9 110.35(19) . 2_655 ? 

C10 N5 C11 108.2(3) . . ? 

C10 N5 H5 125.9 . . ? 

C11 N5 H5 125.9 . . ? 

C10 N6 C16 106.2(3) . . ? 

C10 N6 Ag1 126.8(2) . . ? 

C16 N6 Ag1 126.8(2) . . ? 

N1 C1 C2 114.5(2) . . ? 

N1 C1 H1A 108.6 . . ? 

C2 C1 H1A 108.6 . . ? 

N1 C1 H1B 108.6 . . ? 

C2 C1 H1B 108.6 . . ? 

H1A C1 H1B 107.6 . . ? 

N3 C2 N2 111.8(3) . . ? 

N3 C2 C1 128.2(3) . . ? 

N2 C2 C1 120.0(3) . . ? 

N2 C3 C4 132.7(3) . . ? 

N2 C3 C8 105.2(3) . . ? 

C4 C3 C8 122.1(3) . . ? 

C5 C4 C3 116.5(4) . . ? 

C5 C4 H4 121.7 . . ? 

C3 C4 H4 121.7 . . ? 

C4 C5 C6 122.0(4) . . ? 

C4 C5 H5A 119.0 . . ? 

C6 C5 H5A 119.0 . . ? 

C5 C6 C7 121.8(4) . . ? 

C5 C6 H6 119.1 . . ? 

C7 C6 H6 119.1 . . ? 

C8 C7 C6 116.7(4) . . ? 

C8 C7 H7 121.6 . . ? 

C6 C7 H7 121.6 . . ? 

C7 C8 C3 120.8(3) . . ? 

C7 C8 N3 130.7(3) . . ? 

C3 C8 N3 108.5(3) . . ? 

N4 C9 C10 111.3(3) . . ? 

N4 C9 H9A 109.4 . . ? 

C10 C9 H9A 109.4 . . ? 

N4 C9 H9B 109.4 . . ? 

C10 C9 H9B 109.4 . . ? 

H9A C9 H9B 108.0 . . ? 

N6 C10 N5 111.4(3) . . ? 

N6 C10 C9 124.6(3) . . ? 

N5 C10 C9 124.0(3) . . ? 

N5 C11 C12 132.6(3) . . ? 

N5 C11 C16 105.7(3) . . ? 

C12 C11 C16 121.7(4) . . ? 

C13 C12 C11 118.0(4) . . ? 

C13 C12 H12 121.0 . . ? 

C11 C12 H12 121.0 . . ? 

C12 C13 C14 121.0(4) . . ? 

C12 C13 H13 119.5 . . ? 

C14 C13 H13 119.5 . . ? 

C15 C14 C13 121.3(4) . . ? 

C15 C14 H14 119.4 . . ? 

C13 C14 H14 119.4 . . ? 

C16 C15 C14 117.3(4) . . ? 

C16 C15 H15 121.3 . . ? 

C14 C15 H15 121.3 . . ? 

N6 C16 C15 130.9(3) . . ? 

N6 C16 C11 108.4(3) . . ? 

C15 C16 C11 120.7(4) . . ? 

O3 S1 O1 114.3(3) . . ? 

O3 S1 O2 115.7(2) . . ? 

O1 S1 O2 114.1(2) . . ? 

O3 S1 C17 104.3(3) . . ? 

O1 S1 C17 101.3(3) . . ? 

O2 S1 C17 105.0(3) . . ? 

F1 C17 F2 110.8(5) . . ? 

F1 C17 F3 103.6(5) . . ? 

F2 C17 F3 110.7(6) . . ? 

F1 C17 S1 111.6(5) . . ? 

F2 C17 S1 111.9(4) . . ? 

F3 C17 S1 107.9(4) . . ? 

C17 F1 F3 114.0(4) . 14_455 ? 

C17 F1 F2 150.8(4) . 3_565 ? 

F3 F1 F2 71.90(19) 14_455 3_565 ? 

 

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 

N6 Ag1 N3 C2 -147.4(4) . . . . ? 

O3 Ag1 N3 C2 -95.8(3) 2_765 . . . ? 

Ag1 Ag1 N3 C2 64.0(3) 2_655 . . . ? 

N6 Ag1 N3 C8 19.3(6) . . . . ? 

O3 Ag1 N3 C8 70.9(2) 2_765 . . . ? 

Ag1 Ag1 N3 C8 -129.4(2) 2_655 . . . ? 

N3 Ag1 N6 C10 -103.8(5) . . . . ? 

O3 Ag1 N6 C10 -152.9(2) 2_765 . . . ? 

Ag1 Ag1 N6 C10 42.1(3) 2_655 . . . ? 

N3 Ag1 N6 C16 81.5(6) . . . . ? 

O3 Ag1 N6 C16 32.3(3) 2_765 . . . ? 

Ag1 Ag1 N6 C16 -132.7(2) 2_655 . . . ? 

C1 N1 C1 C2 68.0(4) 3_665 . . . ? 

C1 N1 C1 C2 -172.6(2) 2_655 . . . ? 

C8 N3 C2 N2 0.8(3) . . . . ? 

Ag1 N3 C2 N2 168.7(2) . . . . ? 

C8 N3 C2 C1 178.5(3) . . . . ? 

Ag1 N3 C2 C1 -13.6(5) . . . . ? 

C3 N2 C2 N3 0.2(4) . . . . ? 

C3 N2 C2 C1 -177.7(3) . . . . ? 

N1 C1 C2 N3 22.6(5) . . . . ? 

N1 C1 C2 N2 -159.9(3) . . . . ? 

C2 N2 C3 C4 177.3(4) . . . . ? 

C2 N2 C3 C8 -1.1(4) . . . . ? 

N2 C3 C4 C5 -178.9(4) . . . . ? 

C8 C3 C4 C5 -0.6(6) . . . . ? 

C3 C4 C5 C6 -0.9(6) . . . . ? 

C4 C5 C6 C7 2.0(7) . . . . ? 

C5 C6 C7 C8 -1.5(7) . . . . ? 

C6 C7 C8 C3 0.0(6) . . . . ? 

C6 C7 C8 N3 177.7(4) . . . . ? 

N2 C3 C8 C7 179.8(3) . . . . ? 

C4 C3 C8 C7 1.1(5) . . . . ? 

N2 C3 C8 N3 1.6(4) . . . . ? 

C4 C3 C8 N3 -177.0(3) . . . . ? 

C2 N3 C8 C7 -179.4(4) . . . . ? 

Ag1 N3 C8 C7 10.5(5) . . . . ? 

C2 N3 C8 C3 -1.5(4) . . . . ? 

Ag1 N3 C8 C3 -171.6(2) . . . . ? 

C9 N4 C9 C10 -70.2(5) 3_665 . . . ? 

C9 N4 C9 C10 167.6(3) 2_655 . . . ? 

C16 N6 C10 N5 1.6(3) . . . . ? 

Ag1 N6 C10 N5 -174.04(19) . . . . ? 

C16 N6 C10 C9 -178.6(3) . . . . ? 

Ag1 N6 C10 C9 5.8(4) . . . . ? 

C11 N5 C10 N6 -0.6(3) . . . . ? 

C11 N5 C10 C9 179.5(3) . . . . ? 

N4 C9 C10 N6 -69.9(4) . . . . ? 

N4 C9 C10 N5 109.9(3) . . . . ? 

C10 N5 C11 C12 178.5(4) . . . . ? 

C10 N5 C11 C16 -0.6(3) . . . . ? 

N5 C11 C12 C13 178.9(4) . . . . ? 

C16 C11 C12 C13 -2.1(5) . . . . ? 

C11 C12 C13 C14 0.0(6) . . . . ? 

C12 C13 C14 C15 0.9(6) . . . . ? 

C13 C14 C15 C16 0.2(5) . . . . ? 

C10 N6 C16 C15 177.1(3) . . . . ? 

Ag1 N6 C16 C15 -7.3(5) . . . . ? 

C10 N6 C16 C11 -1.9(3) . . . . ? 

Ag1 N6 C16 C11 173.7(2) . . . . ? 

C14 C15 C16 N6 179.0(3) . . . . ? 

C14 C15 C16 C11 -2.2(5) . . . . ? 

N5 C11 C16 N6 1.5(3) . . . . ? 

C12 C11 C16 N6 -177.7(3) . . . . ? 

N5 C11 C16 C15 -177.5(3) . . . . ? 

C12 C11 C16 C15 3.2(5) . . . . ? 

O3 S1 C17 F1 -179.4(4) . . . . ? 

O1 S1 C17 F1 61.7(5) . . . . ? 

O2 S1 C17 F1 -57.3(5) . . . . ? 

O3 S1 C17 F2 55.7(5) . . . . ? 

O1 S1 C17 F2 -63.2(5) . . . . ? 

O2 S1 C17 F2 177.8(5) . . . . ? 

O3 S1 C17 F3 -66.2(5) . . . . ? 

O1 S1 C17 F3 174.9(5) . . . . ? 

O2 S1 C17 F3 55.9(5) . . . . ? 

F2 C17 F1 F3 -124.5(5) . . . 14_455 ? 

F3 C17 F1 F3 -5.8(5) . . . 14_455 ? 

S1 C17 F1 F3 110.0(4) . . . 14_455 ? 

F2 C17 F1 F2 -28.7(11) . . . 3_565 ? 

F3 C17 F1 F2 90.0(9) . . . 3_565 ? 

S1 C17 F1 F2 -154.2(6) . . . 3_565 ? 

 

loop_ 

 _geom_hbond_atom_site_label_D 

 _geom_hbond_atom_site_label_H 

 _geom_hbond_atom_site_label_A 

 _geom_hbond_distance_DH 

 _geom_hbond_distance_HA 

 _geom_hbond_distance_DA 

 _geom_hbond_angle_DHA 

 _geom_hbond_site_symmetry_A 

N2 H2 O2  0.86 1.96 2.819(4) 177.9 14_455 

N5 H5 O1  0.86 1.95 2.762(4) 157.1 11 

 

_diffrn_measured_fraction_theta_max    0.952 

_diffrn_reflns_theta_full              25.53 

_diffrn_measured_fraction_theta_full   0.952 

_refine_diff_density_max    0.753 

_refine_diff_density_min   -0.469 

_refine_diff_density_rms    0.094