data_ph _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H52 Ag2 B2 F8 P4' _chemical_formula_weight 1214.20 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' 'B' 'B' 0.0013 0.0007 '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' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6110(6) _cell_length_b 11.3248(7) _cell_length_c 12.8341(7) _cell_angle_alpha 90.9480(10) _cell_angle_beta 114.1240(10) _cell_angle_gamma 112.6470(10) _cell_volume 1271.02(13) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Parallelepip _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.575 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 612 _exptl_absorpt_coefficient_mu 0.963 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9111 _diffrn_reflns_av_R_equivalents 0.0167 _diffrn_reflns_av_sigmaI/netI 0.0236 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 27.50 _reflns_number_total 5652 _reflns_number_gt 5360 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0426P)^2^+0.4137P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5652 _refine_ls_number_parameters 449 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_ref 0.0689 _refine_ls_wR_factor_gt 0.0681 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _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 Ag Ag 0.898817(12) 0.385928(12) 0.299285(11) 0.02868(6) Uani 1 1 d . . . P1 P 0.64615(4) 0.26036(4) 0.27662(3) 0.02306(9) Uani 1 1 d . . . P2 P 1.13944(5) 0.43419(4) 0.30231(4) 0.02406(9) Uani 1 1 d . . . C1 C 0.59108(19) 0.34367(17) 0.36094(15) 0.0272(3) Uani 1 1 d . . . C2 C 0.70423(19) 0.38201(17) 0.49018(14) 0.0268(3) Uani 1 1 d . . . C3 C 0.69968(19) 0.49431(18) 0.55252(15) 0.0299(3) Uani 1 1 d . . . C4 C 0.6205(2) 0.10685(16) 0.32203(14) 0.0287(3) Uani 1 1 d . . . C5 C 0.4899(3) 0.0304(2) 0.3317(2) 0.0447(5) Uani 1 1 d . . . C6 C 0.4729(3) -0.0873(2) 0.3668(2) 0.0610(7) Uani 1 1 d . . . C7 C 0.5858(4) -0.1282(2) 0.3922(2) 0.0616(7) Uani 1 1 d . . . C8 C 0.7152(4) -0.0540(3) 0.3830(2) 0.0567(6) Uani 1 1 d . . . C9 C 0.7338(3) 0.0644(2) 0.34840(18) 0.0404(4) Uani 1 1 d . . . C10 C 0.49633(18) 0.22072(17) 0.12892(14) 0.0272(3) Uani 1 1 d . . . C11 C 0.4584(2) 0.3189(2) 0.08269(16) 0.0333(4) Uani 1 1 d . . . C12 C 0.3466(2) 0.2922(2) -0.03083(18) 0.0415(4) Uani 1 1 d . . . C13 C 0.2755(2) 0.1697(3) -0.09897(17) 0.0457(5) Uani 1 1 d . . . C14 C 0.3138(3) 0.0725(2) -0.05463(18) 0.0452(5) Uani 1 1 d . . . C15 C 0.4240(2) 0.0968(2) 0.05945(16) 0.0350(4) Uani 1 1 d . . . C16 C 1.1949(2) 0.54000(17) 0.21059(16) 0.0334(4) Uani 1 1 d . . . C17 C 1.1078(3) 0.6028(2) 0.15133(18) 0.0454(5) Uani 1 1 d . . . C18 C 1.1552(5) 0.6866(3) 0.0823(2) 0.0742(10) Uani 1 1 d . . . C19 C 1.2845(5) 0.7043(3) 0.0736(3) 0.0877(14) Uani 1 1 d . . . C20 C 1.3711(5) 0.6432(3) 0.1331(4) 0.0814(12) Uani 1 1 d . . . C21 C 1.3291(3) 0.5630(2) 0.2022(3) 0.0532(6) Uani 1 1 d . . . C22 C 1.14295(18) 0.28120(17) 0.26291(15) 0.0276(3) Uani 1 1 d . . . C23 C 1.1475(2) 0.24627(19) 0.16113(17) 0.0326(4) Uani 1 1 d . . . C24 C 1.1361(2) 0.1225(2) 0.13166(19) 0.0401(4) Uani 1 1 d . . . C25 C 1.1199(2) 0.0352(2) 0.2027(2) 0.0427(5) Uani 1 1 d . . . C26 C 1.1170(2) 0.0695(2) 0.30503(19) 0.0409(4) Uani 1 1 d . . . C27 C 1.1282(2) 0.19179(19) 0.33475(17) 0.0347(4) Uani 1 1 d . . . B B 0.8816(3) 0.6725(2) 0.3529(2) 0.0451(5) Uani 1 1 d . . . F1 F 0.94579(16) 0.61408(13) 0.44186(12) 0.0516(3) Uani 1 1 d . . . F2 F 0.7394(3) 0.6602(3) 0.3468(3) 0.0855(9) Uani 0.75 1 d P . . F3 F 0.8358(5) 0.5959(4) 0.2520(3) 0.0919(15) Uani 0.75 1 d P . . F4 F 0.9629(4) 0.7952(3) 0.3642(4) 0.1218(17) Uani 0.75 1 d P . . F2A F 1.0246(13) 0.7457(9) 0.3314(9) 0.097(3) Uani 0.25 1 d P . . F3A F 0.873(2) 0.7601(13) 0.3977(9) 0.116(5) Uani 0.25 1 d P . . F4A F 0.7922(13) 0.5898(8) 0.2562(10) 0.124(7) Uani 0.25 1 d P . . H1A H 0.488(2) 0.284(2) 0.3499(18) 0.025(5) Uiso 1 1 d . . . H2A H 0.683(3) 0.308(2) 0.528(2) 0.036(6) Uiso 1 1 d . . . H3A H 0.606(3) 0.465(2) 0.5610(19) 0.033(5) Uiso 1 1 d . . . H1B H 0.592(3) 0.416(2) 0.3292(19) 0.033(5) Uiso 1 1 d . . . H2B H 0.804(3) 0.407(2) 0.4998(18) 0.029(5) Uiso 1 1 d . . . H3B H 0.709(3) 0.564(2) 0.513(2) 0.034(6) Uiso 1 1 d . . . H5 H 0.420(3) 0.060(3) 0.320(2) 0.057(8) Uiso 1 1 d . . . H6 H 0.389(4) -0.128(3) 0.377(3) 0.070(9) Uiso 1 1 d . . . H7 H 0.572(4) -0.208(4) 0.415(3) 0.094(12) Uiso 1 1 d . . . H8 H 0.783(4) -0.081(3) 0.396(3) 0.072(10) Uiso 1 1 d . . . H9 H 0.826(3) 0.119(3) 0.349(2) 0.047(7) Uiso 1 1 d . . . H11 H 0.506(3) 0.400(2) 0.126(2) 0.038(6) Uiso 1 1 d . . . H12 H 0.320(3) 0.353(3) -0.059(2) 0.050(7) Uiso 1 1 d . . . H13 H 0.212(3) 0.159(3) -0.172(2) 0.053(7) Uiso 1 1 d . . . H14 H 0.273(3) -0.011(3) -0.098(2) 0.052(7) Uiso 1 1 d . . . H15 H 0.451(3) 0.032(3) 0.093(2) 0.046(7) Uiso 1 1 d . . . H17 H 1.035(3) 0.593(2) 0.1623(18) 0.024(5) Uiso 1 1 d . . . H18 H 1.097(4) 0.718(4) 0.054(3) 0.075(11) Uiso 1 1 d . . . H19 H 1.312(5) 0.751(4) 0.033(4) 0.111(14) Uiso 1 1 d . . . H20 H 1.464(5) 0.664(4) 0.128(3) 0.098(12) Uiso 1 1 d . . . H21 H 1.381(5) 0.511(4) 0.237(4) 0.106(14) Uiso 1 1 d . . . H23 H 1.160(3) 0.307(2) 0.113(2) 0.033(5) Uiso 1 1 d . . . H24 H 1.131(3) 0.100(2) 0.055(2) 0.039(6) Uiso 1 1 d . . . H25 H 1.114(3) -0.047(3) 0.184(2) 0.055(7) Uiso 1 1 d . . . H26 H 1.106(3) 0.012(3) 0.355(2) 0.054(7) Uiso 1 1 d . . . H27 H 1.120(3) 0.210(2) 0.400(2) 0.041(6) Uiso 1 1 d . . . 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 Ag 0.02134(8) 0.03293(9) 0.03247(8) 0.00490(6) 0.01363(6) 0.01076(6) P1 0.01963(18) 0.0251(2) 0.02349(19) 0.00324(15) 0.00908(15) 0.00939(15) P2 0.02130(19) 0.0276(2) 0.02439(19) 0.00244(15) 0.01176(16) 0.01012(16) C1 0.0236(7) 0.0304(8) 0.0266(8) 0.0012(6) 0.0096(6) 0.0128(7) C2 0.0275(8) 0.0275(8) 0.0249(8) 0.0032(6) 0.0104(7) 0.0128(7) C3 0.0251(8) 0.0353(9) 0.0273(8) -0.0008(7) 0.0084(7) 0.0150(7) C4 0.0311(8) 0.0256(8) 0.0241(7) 0.0027(6) 0.0085(7) 0.0113(7) C5 0.0379(10) 0.0371(10) 0.0515(12) 0.0157(9) 0.0179(9) 0.0112(9) C6 0.0578(15) 0.0369(12) 0.0594(15) 0.0188(11) 0.0177(12) 0.0013(11) C7 0.0845(19) 0.0288(10) 0.0446(12) 0.0098(9) 0.0096(12) 0.0190(12) C8 0.0766(18) 0.0467(13) 0.0505(13) 0.0126(10) 0.0168(12) 0.0425(13) C9 0.0466(11) 0.0395(10) 0.0391(10) 0.0083(8) 0.0162(9) 0.0257(9) C10 0.0221(7) 0.0357(9) 0.0232(7) 0.0043(6) 0.0108(6) 0.0113(7) C11 0.0295(8) 0.0399(10) 0.0306(9) 0.0110(8) 0.0145(7) 0.0140(8) C12 0.0343(10) 0.0587(13) 0.0334(10) 0.0199(9) 0.0158(8) 0.0208(9) C13 0.0299(9) 0.0713(15) 0.0243(9) 0.0093(9) 0.0085(8) 0.0146(10) C14 0.0382(10) 0.0547(13) 0.0284(9) -0.0062(9) 0.0106(8) 0.0114(9) C15 0.0320(9) 0.0397(10) 0.0291(9) -0.0009(7) 0.0115(7) 0.0140(8) C16 0.0376(9) 0.0280(8) 0.0299(8) -0.0004(7) 0.0190(8) 0.0057(7) C17 0.0459(12) 0.0391(11) 0.0326(10) 0.0069(8) 0.0093(9) 0.0094(9) C18 0.097(2) 0.0428(13) 0.0377(13) 0.0102(10) 0.0084(15) 0.0096(15) C19 0.124(3) 0.0497(16) 0.0580(17) 0.0004(13) 0.063(2) -0.0156(19) C20 0.110(3) 0.0487(15) 0.098(2) 0.0044(16) 0.087(2) 0.0033(17) C21 0.0550(14) 0.0385(11) 0.0712(16) -0.0010(11) 0.0472(13) 0.0051(10) C22 0.0203(7) 0.0291(8) 0.0307(8) -0.0004(6) 0.0100(6) 0.0099(6) C23 0.0266(8) 0.0335(9) 0.0349(9) -0.0018(7) 0.0156(7) 0.0086(7) C24 0.0289(9) 0.0392(10) 0.0448(11) -0.0116(8) 0.0158(8) 0.0092(8) C25 0.0299(9) 0.0312(9) 0.0554(12) -0.0082(9) 0.0110(9) 0.0115(8) C26 0.0362(10) 0.0324(9) 0.0445(11) 0.0046(8) 0.0100(9) 0.0145(8) C27 0.0339(9) 0.0346(9) 0.0331(9) 0.0031(7) 0.0126(8) 0.0149(8) B 0.0646(16) 0.0332(11) 0.0422(12) 0.0171(9) 0.0234(12) 0.0257(11) F1 0.0543(8) 0.0496(7) 0.0485(7) 0.0240(6) 0.0184(6) 0.0245(6) F2 0.0811(17) 0.0896(19) 0.136(3) 0.0688(19) 0.0656(18) 0.0653(16) F3 0.164(4) 0.115(3) 0.0472(16) 0.0262(17) 0.042(2) 0.115(3) F4 0.082(2) 0.0443(13) 0.142(3) 0.0510(18) -0.005(2) -0.0083(13) F2A 0.157(9) 0.084(6) 0.138(8) 0.081(6) 0.123(8) 0.072(6) F3A 0.265(15) 0.127(8) 0.108(7) 0.083(7) 0.133(9) 0.176(11) F4A 0.084(6) 0.040(4) 0.082(7) 0.034(4) -0.048(5) -0.043(5) _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 Ag P2 2.3797(4) . ? Ag P1 2.3890(4) . ? P1 C4 1.7986(17) . ? P1 C10 1.8114(17) . ? P1 C1 1.8195(17) . ? P2 C16 1.7993(19) . ? P2 C22 1.8153(17) . ? P2 C3 1.8239(18) 2_766 ? C1 C2 1.526(2) . ? C2 C3 1.518(2) . ? C3 P2 1.8239(17) 2_766 ? C4 C5 1.381(3) . ? C4 C9 1.381(3) . ? C5 C6 1.383(3) . ? C6 C7 1.367(5) . ? C7 C8 1.361(5) . ? C8 C9 1.386(3) . ? C10 C15 1.386(3) . ? C10 C11 1.387(3) . ? C11 C12 1.385(3) . ? C12 C13 1.369(3) . ? C13 C14 1.370(4) . ? C14 C15 1.388(3) . ? C16 C17 1.374(3) . ? C16 C21 1.396(3) . ? C17 C18 1.402(4) . ? C18 C19 1.360(6) . ? C19 C20 1.356(6) . ? C20 C21 1.359(4) . ? C22 C23 1.384(2) . ? C22 C27 1.388(3) . ? C23 C24 1.391(3) . ? C24 C25 1.366(3) . ? C25 C26 1.379(3) . ? C26 C27 1.377(3) . ? B F3A 1.193(7) . ? B F4A 1.278(11) . ? B F4 1.290(3) . ? B F3 1.337(4) . ? B F1 1.394(3) . ? B F2 1.430(4) . ? B F2A 1.564(9) . ? F2 F3A 1.302(17) . ? F2 F4A 1.775(18) . ? F4 F3A 1.145(12) . ? F4 F2A 1.192(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Ag P1 159.409(16) . . ? C4 P1 C10 105.77(8) . . ? C4 P1 C1 105.26(8) . . ? C10 P1 C1 103.71(8) . . ? C4 P1 Ag 113.30(6) . . ? C10 P1 Ag 114.65(5) . . ? C1 P1 Ag 113.18(6) . . ? C16 P2 C22 107.24(8) . . ? C16 P2 C3 104.79(9) . 2_766 ? C22 P2 C3 103.44(8) . 2_766 ? C16 P2 Ag 118.43(7) . . ? C22 P2 Ag 108.31(5) . . ? C3 P2 Ag 113.48(6) 2_766 . ? C2 C1 P1 111.02(11) . . ? C3 C2 C1 111.28(14) . . ? C2 C3 P2 112.18(12) . 2_766 ? C5 C4 C9 119.08(19) . . ? C5 C4 P1 121.36(15) . . ? C9 C4 P1 119.56(15) . . ? C4 C5 C6 120.3(2) . . ? C7 C6 C5 119.9(3) . . ? C8 C7 C6 120.5(2) . . ? C7 C8 C9 120.1(2) . . ? C4 C9 C8 120.1(2) . . ? C15 C10 C11 119.31(17) . . ? C15 C10 P1 121.83(14) . . ? C11 C10 P1 118.79(14) . . ? C12 C11 C10 120.1(2) . . ? C13 C12 C11 120.3(2) . . ? C12 C13 C14 120.03(19) . . ? C13 C14 C15 120.5(2) . . ? C10 C15 C14 119.7(2) . . ? C17 C16 C21 119.4(2) . . ? C17 C16 P2 119.99(16) . . ? C21 C16 P2 120.61(18) . . ? C16 C17 C18 118.8(3) . . ? C19 C18 C17 120.3(3) . . ? C20 C19 C18 120.7(3) . . ? C19 C20 C21 120.2(3) . . ? C20 C21 C16 120.6(3) . . ? C23 C22 C27 119.11(17) . . ? C23 C22 P2 123.19(14) . . ? C27 C22 P2 117.50(13) . . ? C22 C23 C24 119.92(19) . . ? C25 C24 C23 120.26(19) . . ? C24 C25 C26 120.32(19) . . ? C27 C26 C25 119.8(2) . . ? C26 C27 C22 120.64(19) . . ? F3A B F4A 132.1(10) . . ? F3A B F4 54.8(7) . . ? F4A B F4 125.5(5) . . ? F3A B F3 145.3(6) . . ? F4A B F3 20.4(8) . . ? F4 B F3 115.7(4) . . ? F3A B F1 106.6(4) . . ? F4A B F1 111.3(5) . . ? F4 B F1 115.7(2) . . ? F3 B F1 106.9(2) . . ? F3A B F2 58.7(8) . . ? F4A B F2 81.7(8) . . ? F4 B F2 106.9(3) . . ? F3 B F2 101.9(3) . . ? F1 B F2 108.9(2) . . ? F3A B F2A 102.4(8) . . ? F4A B F2A 100.0(8) . . ? F4 B F2A 48.2(4) . . ? F3 B F2A 81.1(5) . . ? F1 B F2A 98.2(4) . . ? F2 B F2A 150.3(4) . . ? F3A F2 B 51.5(3) . . ? F3A F2 F4A 93.2(4) . . ? B F2 F4A 45.4(3) . . ? F3A F4 F2A 135.4(6) . . ? F3A F4 B 58.3(5) . . ? F2A F4 B 78.0(5) . . ? F4 F2A B 53.8(4) . . ? F4 F3A B 66.9(5) . . ? F4 F3A F2 126.5(8) . . ? B F3A F2 69.8(7) . . ? B F4A F2 52.9(6) . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 0.761 _refine_diff_density_min -0.398 _refine_diff_density_rms 0.077