data_1100784 _publ_requested_journal ' Inorganic Chemistry ' loop_ _publ_author_name 'Reger, Daniel L.' 'Semeniuc, Radu F.' 'Captain, Burjor' 'Smith, Mark D.' _chemical_formula_moiety 'C46 H42 Ag2 N12 O4 P2, 2(C4 H8 O), 2(B F4)' _chemical_formula_sum 'C54 H58 Ag2 B2 F8 N12 O6 P2' _chemical_formula_weight 1422.42 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' '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' '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9754(8) _cell_length_b 11.4045(8) _cell_length_c 12.9314(9) _cell_angle_alpha 109.1080(10) _cell_angle_beta 98.4090(10) _cell_angle_gamma 102.7470(10) _cell_volume 1449.22(18) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8191 _cell_measurement_theta_min 2.347 _cell_measurement_theta_max 26.352 _exptl_crystal_description parallelipiped _exptl_crystal_colour colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.630 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 0.818 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8619 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details '(SADABS, Bruker, 2001)' _diffrn_ambient_temperature 150(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 SMART APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 13216 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0381 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 26.36 _reflns_number_total 5923 _reflns_number_gt 5283 _reflns_threshold_expression >2sigma(I) _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^)+(0.0502P)^2^+1.3895P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5923 _refine_ls_number_parameters 388 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0404 _refine_ls_wR_factor_ref 0.1027 _refine_ls_wR_factor_gt 0.0993 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 0.01038(2) 0.61081(2) 0.439324(18) 0.03641(10) Uani 1 1 d . . . P1 P 0.24883(7) 0.14220(7) 0.09866(6) 0.02744(17) Uani 1 1 d . . . C1 C 0.0132(2) 0.2717(2) 0.2750(2) 0.0212(5) Uani 1 1 d . . . C2 C 0.0548(3) 0.2193(3) 0.1643(2) 0.0248(6) Uani 1 1 d . . . H2A H -0.0147 0.1447 0.1082 0.030 Uiso 1 1 calc R . . H2B H 0.0749 0.2875 0.1326 0.030 Uiso 1 1 calc R . . C11 C 0.2172(3) 0.3706(3) 0.4270(2) 0.0288(6) Uani 1 1 d . . . H11 H 0.2200 0.2989 0.4484 0.035 Uiso 1 1 calc R . . C12 C 0.3115(3) 0.4850(3) 0.4618(3) 0.0378(7) Uani 1 1 d . . . H12 H 0.3923 0.5099 0.5133 0.045 Uiso 1 1 calc R . . C13 C 0.2646(3) 0.5576(3) 0.4060(3) 0.0378(7) Uani 1 1 d . . . H13 H 0.3104 0.6426 0.4146 0.045 Uiso 1 1 calc R . . C21 C -0.2021(3) 0.2461(3) 0.1602(2) 0.0315(6) Uani 1 1 d . . . H21 H -0.2075 0.1696 0.0990 0.038 Uiso 1 1 calc R . . C22 C -0.2956(3) 0.3068(3) 0.1754(3) 0.0335(7) Uani 1 1 d . . . H22 H -0.3781 0.2826 0.1267 0.040 Uiso 1 1 calc R . . C23 C -0.2451(3) 0.4109(3) 0.2764(3) 0.0323(6) Uani 1 1 d . . . H23 H -0.2898 0.4710 0.3084 0.039 Uiso 1 1 calc R . . C31 C -0.0410(3) 0.0427(3) 0.2706(2) 0.0278(6) Uani 1 1 d . . . H31 H -0.0293 -0.0012 0.1981 0.033 Uiso 1 1 calc R . . C32 C -0.0838(3) -0.0134(3) 0.3414(3) 0.0328(6) Uani 1 1 d . . . H32 H -0.1068 -0.1030 0.3294 0.039 Uiso 1 1 calc R . . C33 C -0.0867(3) 0.0890(3) 0.4359(2) 0.0299(6) Uani 1 1 d . . . H33 H -0.1131 0.0790 0.5000 0.036 Uiso 1 1 calc R . . C41 C 0.3030(3) 0.2873(3) 0.0721(2) 0.0313(6) Uani 1 1 d . . . C42 C 0.2806(3) 0.2829(4) -0.0383(3) 0.0414(8) Uani 1 1 d . . . H42 H 0.2440 0.2021 -0.0994 0.050 Uiso 1 1 calc R . . C43 C 0.3115(4) 0.3960(4) -0.0584(3) 0.0538(10) Uani 1 1 d . . . H43 H 0.2969 0.3930 -0.1335 0.065 Uiso 1 1 calc R . . C44 C 0.3638(4) 0.5141(4) 0.0309(3) 0.0529(9) Uani 1 1 d . . . H44 H 0.3828 0.5920 0.0166 0.064 Uiso 1 1 calc R . . C45 C 0.3886(3) 0.5192(4) 0.1407(3) 0.0459(8) Uani 1 1 d . . . H45 H 0.4261 0.6001 0.2016 0.055 Uiso 1 1 calc R . . C46 C 0.3587(3) 0.4064(3) 0.1612(3) 0.0344(7) Uani 1 1 d . . . H46 H 0.3761 0.4096 0.2363 0.041 Uiso 1 1 calc R . . C51 C 0.3765(3) 0.1109(3) 0.1785(3) 0.0319(6) Uani 1 1 d . . . C52 C 0.4345(3) 0.0217(3) 0.1201(3) 0.0450(8) Uani 1 1 d . . . H52 H 0.4073 -0.0183 0.0403 0.054 Uiso 1 1 calc R . . C53 C 0.5314(3) -0.0089(4) 0.1775(4) 0.0575(11) Uani 1 1 d . . . H53 H 0.5720 -0.0685 0.1371 0.069 Uiso 1 1 calc R . . C54 C 0.5695(3) 0.0478(4) 0.2945(4) 0.0567(11) Uani 1 1 d . . . H54 H 0.6353 0.0259 0.3343 0.068 Uiso 1 1 calc R . . C55 C 0.5118(3) 0.1354(4) 0.3525(3) 0.0524(9) Uani 1 1 d . . . H55 H 0.5376 0.1738 0.4324 0.063 Uiso 1 1 calc R . . C56 C 0.4159(3) 0.1679(3) 0.2949(3) 0.0423(8) Uani 1 1 d . . . H56 H 0.3772 0.2295 0.3353 0.051 Uiso 1 1 calc R . . N11 N 0.1477(2) 0.4934(2) 0.3389(2) 0.0318(5) Uani 1 1 d . . . N12 N 0.1183(2) 0.3790(2) 0.35582(19) 0.0240(5) Uani 1 1 d . . . N21 N -0.1269(2) 0.4172(2) 0.3236(2) 0.0292(5) Uani 1 1 d . . . N22 N -0.0994(2) 0.3155(2) 0.24931(18) 0.0233(5) Uani 1 1 d . . . N31 N -0.0481(2) 0.2019(2) 0.42484(19) 0.0250(5) Uani 1 1 d . . . N32 N -0.0180(2) 0.1727(2) 0.32210(18) 0.0219(4) Uani 1 1 d . . . O1 O 0.16698(17) 0.18014(18) 0.19128(15) 0.0255(4) Uani 1 1 d . . . O2 O 0.1775(2) 0.0312(2) -0.00628(18) 0.0369(5) Uani 1 1 d . . . B1 B -0.3393(5) 0.7587(4) 0.3868(4) 0.0533(11) Uani 1 1 d . . . F1 F -0.2436(3) 0.7021(2) 0.3493(2) 0.0714(7) Uani 1 1 d . . . F2 F -0.4276(2) 0.6668(3) 0.4062(2) 0.0769(8) Uani 1 1 d . . . F3 F -0.2767(2) 0.8613(2) 0.48579(19) 0.0641(6) Uani 1 1 d . . . F4 F -0.3886(3) 0.7949(3) 0.3035(3) 0.0917(10) Uani 1 1 d . . . O3 O 0.0937(3) 0.7421(3) 0.3025(3) 0.0689(8) Uani 1 1 d . . . C61 C 0.0219(5) 0.6598(6) 0.1972(5) 0.0852(17) Uani 1 1 d . . . H61B H -0.0673 0.6660 0.1897 0.102 Uiso 1 1 calc R . . H61A H 0.0192 0.5697 0.1887 0.102 Uiso 1 1 calc R . . C62 C 0.0718(8) 0.6878(9) 0.1091(6) 0.140(3) Uani 1 1 d . . . H62B H 0.0095 0.7139 0.0642 0.169 Uiso 1 1 calc R . . H62A H 0.0906 0.6112 0.0585 0.169 Uiso 1 1 calc R . . C63 C 0.1871(7) 0.7920(7) 0.1653(6) 0.112(2) Uani 1 1 d . . . H63B H 0.1796 0.8696 0.1494 0.134 Uiso 1 1 calc R . . H63A H 0.2613 0.7672 0.1390 0.134 Uiso 1 1 calc R . . C64 C 0.2054(6) 0.8200(6) 0.2883(5) 0.0892(16) Uani 1 1 d . . . H64B H 0.2828 0.7985 0.3170 0.107 Uiso 1 1 calc R . . H64A H 0.2159 0.9130 0.3300 0.107 Uiso 1 1 calc R . . 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 0.05242(17) 0.02578(14) 0.02764(14) 0.00039(9) 0.01356(11) 0.01660(11) P1 0.0212(3) 0.0289(4) 0.0229(3) -0.0025(3) 0.0072(3) 0.0066(3) C1 0.0210(12) 0.0188(12) 0.0207(12) 0.0033(10) 0.0051(10) 0.0058(10) C2 0.0210(13) 0.0268(14) 0.0222(13) 0.0025(11) 0.0072(10) 0.0075(11) C11 0.0249(14) 0.0324(15) 0.0214(13) 0.0006(11) 0.0057(11) 0.0075(12) C12 0.0253(15) 0.0403(18) 0.0288(15) -0.0056(13) 0.0070(12) 0.0004(13) C13 0.0372(17) 0.0269(15) 0.0358(16) -0.0011(13) 0.0163(14) -0.0026(13) C21 0.0268(14) 0.0289(15) 0.0295(15) 0.0000(12) 0.0037(12) 0.0086(12) C22 0.0281(15) 0.0368(17) 0.0354(16) 0.0103(13) 0.0071(12) 0.0138(13) C23 0.0338(16) 0.0350(16) 0.0341(16) 0.0117(13) 0.0144(13) 0.0193(13) C31 0.0305(14) 0.0189(13) 0.0266(14) 0.0006(11) 0.0038(11) 0.0066(11) C32 0.0376(16) 0.0214(14) 0.0370(16) 0.0097(12) 0.0063(13) 0.0073(12) C33 0.0306(15) 0.0299(15) 0.0294(15) 0.0125(12) 0.0074(12) 0.0069(12) C41 0.0239(14) 0.0381(16) 0.0258(14) 0.0047(12) 0.0095(11) 0.0058(12) C42 0.0320(16) 0.055(2) 0.0257(15) 0.0069(14) 0.0065(13) 0.0034(15) C43 0.052(2) 0.072(3) 0.0357(19) 0.0244(19) 0.0117(16) 0.0077(19) C44 0.051(2) 0.056(2) 0.054(2) 0.028(2) 0.0166(18) 0.0059(18) C45 0.047(2) 0.0412(19) 0.0410(19) 0.0105(15) 0.0109(16) 0.0028(15) C46 0.0318(16) 0.0381(17) 0.0269(15) 0.0065(13) 0.0079(12) 0.0055(13) C51 0.0228(14) 0.0301(15) 0.0355(16) 0.0029(12) 0.0075(12) 0.0074(12) C52 0.0308(17) 0.0391(18) 0.054(2) 0.0000(16) 0.0136(15) 0.0118(14) C53 0.0350(19) 0.044(2) 0.086(3) 0.006(2) 0.0152(19) 0.0224(16) C54 0.0332(19) 0.048(2) 0.085(3) 0.022(2) 0.0004(19) 0.0149(16) C55 0.0395(19) 0.056(2) 0.053(2) 0.0141(18) -0.0026(16) 0.0155(17) C56 0.0363(17) 0.0431(19) 0.0390(18) 0.0024(15) 0.0042(14) 0.0176(15) N11 0.0340(13) 0.0204(12) 0.0368(14) 0.0051(10) 0.0141(11) 0.0042(10) N12 0.0245(11) 0.0169(11) 0.0245(11) 0.0009(9) 0.0071(9) 0.0038(9) N21 0.0354(13) 0.0257(12) 0.0268(12) 0.0034(10) 0.0128(10) 0.0154(10) N22 0.0256(11) 0.0205(11) 0.0237(11) 0.0045(9) 0.0100(9) 0.0095(9) N31 0.0270(12) 0.0255(12) 0.0223(11) 0.0066(9) 0.0093(9) 0.0084(9) N32 0.0224(11) 0.0207(11) 0.0212(11) 0.0049(9) 0.0074(9) 0.0067(9) O1 0.0221(9) 0.0286(10) 0.0232(9) 0.0031(8) 0.0082(8) 0.0102(8) O2 0.0300(11) 0.0356(12) 0.0298(11) -0.0053(9) 0.0073(9) 0.0064(9) B1 0.067(3) 0.035(2) 0.046(2) 0.0160(18) -0.001(2) 0.000(2) F1 0.112(2) 0.0491(14) 0.0564(14) 0.0211(12) 0.0303(14) 0.0208(14) F2 0.0592(15) 0.0772(18) 0.0768(17) 0.0419(15) -0.0076(13) -0.0192(13) F3 0.0675(15) 0.0503(13) 0.0507(13) 0.0000(11) 0.0160(11) -0.0017(11) F4 0.106(2) 0.0616(17) 0.090(2) 0.0452(16) -0.0226(17) -0.0050(15) O3 0.098(2) 0.0596(18) 0.066(2) 0.0308(16) 0.0357(18) 0.0335(18) C61 0.067(3) 0.120(5) 0.085(4) 0.072(4) 0.008(3) 0.011(3) C62 0.137(6) 0.176(8) 0.080(4) 0.041(5) 0.050(4) -0.015(6) C63 0.136(6) 0.092(4) 0.121(5) 0.050(4) 0.074(5) 0.016(4) C64 0.091(4) 0.071(3) 0.101(4) 0.025(3) 0.030(3) 0.021(3)