#------------------------------------------------------------------------------ #$Date: 2014-07-11 23:16:09 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120081 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/08/4300813.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_4300813 loop_ _publ_author_name 'Sanghoon Kim' 'Jong Seung Kim' 'Sung Kuk Kim' 'Il-Hwan Suh' 'Sang Ook Kang' 'Jaejung Ko' _publ_contact_author_name 'Jaejung Ko' _publ_section_title ; Two Organometallic Fragments Inclusioned in a 1,3-Alternate Calix[4]arene Tetraphosphane: Evidence for Transition Metal-Arene Interaction through the Cavity ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1846 _journal_page_last 1851 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C86 H80 Ag2 B2 Cl4 F8 O4 P4' _chemical_formula_weight 1832.54 _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 97.9780(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.7622(14) _cell_length_b 13.7204(10) _cell_length_c 32.702(2) _cell_measurement_reflns_used 4334 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.108 _cell_measurement_theta_min 2.192 _cell_volume 8336.8(10) _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method \w-scans _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0902 _diffrn_reflns_av_sigmaI/netI 0.1158 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 29783 _diffrn_reflns_theta_full 28.33 _diffrn_reflns_theta_max 28.33 _diffrn_reflns_theta_min 1.85 _exptl_absorpt_coefficient_mu 0.742 _exptl_absorpt_correction_T_max 0.879 _exptl_absorpt_correction_T_min 0.604 _exptl_absorpt_correction_type 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.460 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 3728 _exptl_crystal_size_max 0.254 _exptl_crystal_size_mid 0.218 _exptl_crystal_size_min 0.174 _refine_diff_density_max 0.741 _refine_diff_density_min -0.914 _refine_diff_density_rms 0.076 _refine_ls_extinction_coef 0.00016(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.883 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 498 _refine_ls_number_reflns 10374 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.883 _refine_ls_R_factor_all 0.1388 _refine_ls_R_factor_gt 0.0555 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1404 _refine_ls_wR_factor_ref 0.1727 _reflns_number_gt 4471 _reflns_number_total 10374 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic048402lsi20041117_060434_1.cif _[local]_cod_data_source_block kor235bm _cod_original_cell_volume 8336.9(11) _cod_database_code 4300813 loop_ _symmetry_equiv_pos_as_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' 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 Cl1 Cl 0.3921(3) 0.2999(4) 0.05268(17) 0.298(3) Uani 1 1 d . . . Cl2 Cl 0.4390(3) 0.1076(4) 0.05589(18) 0.295(3) Uani 1 1 d . . . CC C 0.4482(10) 0.2236(14) 0.0777(4) 0.297(12) Uani 1 1 d . . . HC1 H 0.4396 0.2204 0.1063 0.356 Uiso 1 1 calc R . . HC2 H 0.4970 0.2466 0.0774 0.356 Uiso 1 1 calc R . . Ag Ag 0.08221(2) 0.26246(3) 0.153329(13) 0.06371(17) Uani 1 1 d . . . P1 P 0.03920(7) 0.12893(9) 0.10742(4) 0.0481(3) Uani 1 1 d . . . P2 P 0.18581(7) 0.36898(8) 0.16803(4) 0.0454(3) Uani 1 1 d . . . O1 O 0.11398(15) 0.37545(19) 0.25019(9) 0.0431(7) Uani 1 1 d . . . O2 O 0.04684(16) 0.12209(19) 0.31691(9) 0.0447(7) Uani 1 1 d . . . B B 0.1012(4) 0.7594(5) 0.1672(3) 0.076(2) Uani 1 1 d . . . F1 F 0.0957(3) 0.6769(3) 0.18610(18) 0.156(2) Uani 1 1 d . . . F2 F 0.1599(2) 0.8115(4) 0.18690(19) 0.1560(19) Uani 1 1 d . . . F3 F 0.0470(2) 0.8203(3) 0.17077(17) 0.1325(17) Uani 1 1 d . . . F4 F 0.1152(5) 0.7512(4) 0.12926(19) 0.220(4) Uani 1 1 d . . . C1 C 0.1181(3) 0.0730(4) 0.09105(15) 0.0539(12) Uani 1 1 d . . . C2 C 0.1519(3) 0.1199(4) 0.06123(18) 0.0736(16) Uani 1 1 d . . . H2 H 0.1311 0.1748 0.0478 0.088 Uiso 1 1 calc R . . C3 C 0.2178(4) 0.0837(6) 0.0516(2) 0.093(2) Uani 1 1 d . . . H3 H 0.2412 0.1157 0.0321 0.112 Uiso 1 1 calc R . . C4 C 0.2477(4) 0.0019(6) 0.0705(2) 0.098(2) Uani 1 1 d . . . H4 H 0.2908 -0.0221 0.0637 0.117 Uiso 1 1 calc R . . C5 C 0.2146(4) -0.0447(5) 0.0995(2) 0.0860(19) Uani 1 1 d . . . H5 H 0.2351 -0.1006 0.1122 0.103 Uiso 1 1 calc R . . C6 C 0.1505(3) -0.0094(4) 0.11005(17) 0.0687(15) Uani 1 1 d . . . H6 H 0.1288 -0.0413 0.1302 0.082 Uiso 1 1 calc R . . C7 C -0.0154(3) 0.1631(3) 0.05959(14) 0.0528(12) Uani 1 1 d . . . C8 C -0.0239(4) 0.2584(4) 0.04799(18) 0.0778(18) Uani 1 1 d . . . H8 H -0.0016 0.3065 0.0652 0.093 Uiso 1 1 calc R . . C9 C -0.0650(5) 0.2854(5) 0.0112(2) 0.107(3) Uani 1 1 d . . . H9 H -0.0701 0.3509 0.0040 0.128 Uiso 1 1 calc R . . C10 C -0.0974(5) 0.2167(7) -0.0139(2) 0.119(3) Uani 1 1 d . . . H10 H -0.1256 0.2348 -0.0383 0.143 Uiso 1 1 calc R . . C11 C -0.0896(4) 0.1199(6) -0.0038(2) 0.113(3) Uani 1 1 d . . . H11 H -0.1116 0.0724 -0.0216 0.136 Uiso 1 1 calc R . . C12 C -0.0487(4) 0.0937(4) 0.03286(17) 0.0837(19) Uani 1 1 d . . . H12 H -0.0434 0.0281 0.0398 0.100 Uiso 1 1 calc R . . C13 C -0.0104(3) 0.0295(3) 0.12720(15) 0.0565(13) Uani 1 1 d . . . H13A H -0.0280 -0.0134 0.1045 0.068 Uiso 1 1 calc R . . H13B H 0.0225 -0.0078 0.1468 0.068 Uiso 1 1 calc R . . C14 C 0.1976(3) 0.4403(4) 0.12271(16) 0.0660(15) Uani 1 1 d . . . C15 C 0.2700(2) 0.3012(3) 0.17764(14) 0.0451(11) Uani 1 1 d . . . C16 C 0.3289(3) 0.3311(3) 0.20485(17) 0.0591(13) Uani 1 1 d . . . H16 H 0.3263 0.3882 0.2199 0.071 Uiso 1 1 calc R . . C17 C 0.3917(3) 0.2772(4) 0.2100(2) 0.0709(16) Uani 1 1 d . . . H17 H 0.4306 0.2976 0.2288 0.085 Uiso 1 1 calc R . . C18 C 0.3970(3) 0.1945(4) 0.18774(19) 0.0666(15) Uani 1 1 d . . . H18 H 0.4400 0.1599 0.1904 0.080 Uiso 1 1 calc R . . C19 C 0.3387(3) 0.1625(4) 0.16146(18) 0.0659(15) Uani 1 1 d . . . H19 H 0.3418 0.1050 0.1468 0.079 Uiso 1 1 calc R . . C20 C 0.2755(3) 0.2144(3) 0.15653(16) 0.0573(13) Uani 1 1 d . . . H20 H 0.2360 0.1911 0.1389 0.069 Uiso 1 1 calc R . . C21 C 0.1899(2) 0.4613(3) 0.20848(14) 0.0470(11) Uani 1 1 d . . . H21A H 0.2359 0.4946 0.2100 0.056 Uiso 1 1 calc R . . H21B H 0.1526 0.5091 0.2002 0.056 Uiso 1 1 calc R . . C22 C 0.1816(2) 0.4260(3) 0.25096(14) 0.0518(12) Uani 1 1 d . . . H22A H 0.2209 0.3825 0.2609 0.062 Uiso 1 1 calc R . . H22B H 0.1832 0.4810 0.2697 0.062 Uiso 1 1 calc R . . C23 C 0.0850(2) 0.3840(3) 0.28692(13) 0.0401(10) Uani 1 1 d . . . C24 C 0.0299(2) 0.4520(3) 0.28758(13) 0.0396(10) Uani 1 1 d . . . C25 C 0.0040(3) 0.4670(3) 0.32529(14) 0.0478(11) Uani 1 1 d . . . H25 H -0.0323 0.5125 0.3269 0.057 Uiso 1 1 calc R . . C26 C 0.0317(3) 0.4152(3) 0.35992(15) 0.0526(12) Uani 1 1 d . . . H26 H 0.0154 0.4278 0.3850 0.063 Uiso 1 1 calc R . . C27 C 0.0831(3) 0.3450(3) 0.35783(15) 0.0518(12) Uani 1 1 d . . . H27 H 0.0995 0.3085 0.3812 0.062 Uiso 1 1 calc R . . C28 C 0.1117(2) 0.3271(3) 0.32109(14) 0.0433(10) Uani 1 1 d . . . C29 C 0.0000 0.5094(4) 0.2500 0.0470(16) Uani 1 2 d S . . H29A H 0.0379 0.5513 0.2426 0.056 Uiso 0.50 1 calc PR . . H29B H -0.0379 0.5513 0.2574 0.056 Uiso 0.50 1 calc PR . . C31 C 0.1502(2) 0.1754(3) 0.28645(14) 0.0449(11) Uani 1 1 d . . . C32 C 0.1928(3) 0.1631(3) 0.25551(16) 0.0527(12) Uani 1 1 d . . . H32 H 0.2339 0.2011 0.2557 0.063 Uiso 1 1 calc R . . C35 C 0.0685(2) 0.0515(3) 0.25277(13) 0.0409(10) Uani 1 1 d . . . C36 C 0.0893(2) 0.1162(3) 0.28496(13) 0.0421(10) Uani 1 1 d . . . C30 C 0.1691(3) 0.2505(3) 0.31988(15) 0.0514(12) Uani 1 1 d . . . H30A H 0.2137 0.2823 0.3156 0.062 Uiso 1 1 calc R . . H30B H 0.1772 0.2178 0.3464 0.062 Uiso 1 1 calc R . . C33 C 0.1759(3) 0.0967(3) 0.22468(15) 0.0538(12) Uani 1 1 d . . . H33 H 0.2062 0.0881 0.2047 0.065 Uiso 1 1 calc R . . C34 C 0.1139(3) 0.0423(3) 0.22322(14) 0.0501(12) Uani 1 1 d . . . H34 H 0.1024 -0.0018 0.2017 0.060 Uiso 1 1 calc R . . C40 C 0.1999(6) 0.5361(6) 0.1211(2) 0.146(4) Uani 1 1 d . . . H40 H 0.1944 0.5715 0.1447 0.175 Uiso 1 1 calc R . . C41 C 0.2100(7) 0.5866(7) 0.0855(3) 0.166(4) Uani 1 1 d . . . H41 H 0.2116 0.6543 0.0864 0.199 Uiso 1 1 calc R . . C42 C 0.2172(6) 0.5441(8) 0.0518(3) 0.171(5) Uani 1 1 d . . . H42 H 0.2214 0.5776 0.0275 0.205 Uiso 1 1 calc R . . C43 C 0.2180(14) 0.4551(10) 0.0543(4) 0.47(2) Uani 1 1 d . . . H43 H 0.2272 0.4204 0.0311 0.559 Uiso 1 1 calc R . . C44 C 0.2064(12) 0.4017(8) 0.0888(3) 0.394(16) Uani 1 1 d . . . H44 H 0.2051 0.3341 0.0868 0.472 Uiso 1 1 calc R . . C45 C 0.0000 -0.0075(4) 0.2500 0.0543(18) Uani 1 2 d S . . H45A H -0.0029 -0.0493 0.2259 0.065 Uiso 0.50 1 calc PR . . H45B H 0.0029 -0.0493 0.2741 0.065 Uiso 0.50 1 calc PR . . C46 C 0.0731(3) 0.0619(4) 0.35190(14) 0.0564(13) Uani 1 1 d . . . H46A H 0.1069 0.0985 0.3712 0.068 Uiso 1 1 calc R . . H46B H 0.0978 0.0055 0.3428 0.068 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 Cl1 0.333(7) 0.305(5) 0.227(5) 0.080(4) -0.058(5) -0.077(5) Cl2 0.293(5) 0.266(5) 0.334(7) 0.106(5) 0.070(5) -0.086(4) CC 0.33(2) 0.43(3) 0.110(9) 0.089(13) -0.028(11) -0.24(2) Ag 0.0591(3) 0.0731(3) 0.0584(3) -0.0242(2) 0.00638(19) -0.0134(2) P1 0.0567(8) 0.0516(7) 0.0349(6) -0.0083(5) 0.0027(6) -0.0021(6) P2 0.0484(7) 0.0457(6) 0.0423(7) -0.0070(5) 0.0072(6) -0.0005(5) O1 0.0449(18) 0.0438(15) 0.0418(17) -0.0055(13) 0.0105(14) -0.0047(13) O2 0.0510(19) 0.0463(16) 0.0364(16) 0.0016(14) 0.0047(15) 0.0071(14) B 0.066(5) 0.063(4) 0.098(6) -0.005(4) 0.013(4) 0.001(4) F1 0.197(5) 0.057(2) 0.228(6) 0.026(3) 0.078(4) 0.008(3) F2 0.090(3) 0.162(4) 0.208(6) 0.013(4) -0.008(4) -0.017(3) F3 0.094(3) 0.086(3) 0.220(5) 0.012(3) 0.031(3) 0.020(2) F4 0.395(12) 0.168(5) 0.109(4) -0.018(4) 0.077(6) 0.056(6) C1 0.054(3) 0.068(3) 0.038(3) -0.019(2) 0.004(2) -0.006(3) C2 0.080(4) 0.086(4) 0.058(4) -0.006(3) 0.021(3) -0.001(3) C3 0.081(5) 0.127(6) 0.079(5) -0.014(4) 0.037(4) -0.018(4) C4 0.068(4) 0.129(6) 0.093(6) -0.033(5) 0.002(4) 0.019(4) C5 0.080(5) 0.107(5) 0.071(4) -0.005(4) 0.008(4) 0.023(4) C6 0.071(4) 0.084(4) 0.049(3) -0.006(3) 0.000(3) 0.013(3) C7 0.059(3) 0.059(3) 0.039(3) -0.003(2) 0.003(2) -0.001(2) C8 0.117(5) 0.063(3) 0.053(3) -0.004(3) 0.009(3) 0.008(3) C9 0.157(8) 0.094(5) 0.065(4) 0.013(4) -0.003(5) 0.041(5) C10 0.117(7) 0.171(8) 0.061(4) 0.013(5) -0.017(4) 0.042(6) C11 0.129(7) 0.120(6) 0.074(5) -0.008(4) -0.044(5) -0.006(5) C12 0.107(5) 0.074(4) 0.059(4) -0.005(3) -0.026(3) -0.008(3) C13 0.074(4) 0.052(3) 0.043(3) -0.009(2) 0.008(3) -0.001(2) C14 0.095(4) 0.060(3) 0.048(3) 0.007(3) 0.026(3) 0.022(3) C15 0.050(3) 0.045(2) 0.041(3) -0.004(2) 0.012(2) -0.003(2) C16 0.049(3) 0.054(3) 0.073(4) -0.010(3) 0.006(3) -0.006(2) C17 0.050(3) 0.073(4) 0.085(4) 0.004(3) -0.007(3) 0.000(3) C18 0.049(3) 0.067(3) 0.083(4) 0.011(3) 0.008(3) 0.014(3) C19 0.068(4) 0.058(3) 0.071(4) -0.011(3) 0.010(3) 0.012(3) C20 0.054(3) 0.057(3) 0.058(3) -0.012(2) 0.002(3) -0.001(2) C21 0.049(3) 0.044(2) 0.048(3) -0.011(2) 0.009(2) -0.004(2) C22 0.048(3) 0.062(3) 0.047(3) -0.011(2) 0.013(2) -0.015(2) C23 0.041(2) 0.038(2) 0.042(2) -0.0065(19) 0.008(2) -0.0085(19) C24 0.046(3) 0.031(2) 0.041(3) -0.0041(18) 0.004(2) -0.0054(19) C25 0.053(3) 0.044(2) 0.048(3) -0.008(2) 0.013(2) -0.002(2) C26 0.067(3) 0.053(3) 0.042(3) -0.009(2) 0.018(3) -0.011(2) C27 0.062(3) 0.047(3) 0.044(3) 0.006(2) -0.002(2) -0.006(2) C28 0.046(3) 0.044(2) 0.039(3) -0.005(2) 0.004(2) -0.005(2) C29 0.058(4) 0.034(3) 0.052(4) 0.000 0.017(3) 0.000 C31 0.049(3) 0.038(2) 0.046(3) 0.004(2) 0.001(2) 0.005(2) C32 0.052(3) 0.047(3) 0.060(3) 0.010(2) 0.012(3) 0.006(2) C35 0.046(3) 0.039(2) 0.036(2) 0.0055(19) 0.002(2) 0.0059(19) C36 0.050(3) 0.042(2) 0.034(2) 0.0055(19) 0.008(2) 0.010(2) C30 0.051(3) 0.048(3) 0.051(3) 0.001(2) -0.005(2) 0.000(2) C33 0.056(3) 0.060(3) 0.047(3) 0.005(2) 0.016(3) 0.017(2) C34 0.061(3) 0.050(3) 0.038(3) -0.001(2) 0.004(2) 0.013(2) C40 0.282(12) 0.092(5) 0.073(5) 0.026(4) 0.058(7) 0.018(6) C41 0.302(14) 0.112(6) 0.086(6) 0.046(6) 0.037(8) 0.017(8) C42 0.287(13) 0.151(8) 0.098(7) 0.070(7) 0.104(8) 0.113(9) C43 1.11(6) 0.199(13) 0.174(12) 0.115(11) 0.38(2) 0.31(2) C44 1.00(5) 0.120(8) 0.117(8) 0.039(7) 0.278(18) 0.162(16) C45 0.084(5) 0.035(3) 0.044(4) 0.000 0.007(4) 0.000 C46 0.064(3) 0.067(3) 0.039(3) 0.009(2) 0.011(2) 0.013(3) 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' 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' Cl Cl 0.1484 0.1585 '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 Cl1 CC Cl2 111.2(8) . . ? P2 Ag P1 139.77(4) . . ? C7 P1 C1 104.0(2) . . ? C7 P1 C13 104.2(2) . . ? C1 P1 C13 105.4(2) . . ? C7 P1 Ag 115.97(16) . . ? C1 P1 Ag 106.64(15) . . ? C13 P1 Ag 119.14(16) . . ? C14 P2 C15 102.4(2) . . ? C14 P2 C21 102.7(2) . . ? C15 P2 C21 106.3(2) . . ? C14 P2 Ag 110.4(2) . . ? C15 P2 Ag 112.22(14) . . ? C21 P2 Ag 120.93(15) . . ? C23 O1 C22 113.1(3) . . ? C36 O2 C46 113.1(3) . . ? F1 B F4 114.6(6) . . ? F1 B F3 113.1(6) . . ? F4 B F3 113.1(8) . . ? F1 B F2 109.7(7) . . ? F4 B F2 103.4(7) . . ? F3 B F2 101.6(6) . . ? C6 C1 C2 118.4(5) . . ? C6 C1 P1 122.5(4) . . ? C2 C1 P1 118.8(4) . . ? C1 C2 C3 119.6(6) . . ? C4 C3 C2 120.3(6) . . ? C5 C4 C3 120.3(6) . . ? C4 C5 C6 120.3(6) . . ? C5 C6 C1 121.0(6) . . ? C8 C7 C12 117.3(5) . . ? C8 C7 P1 121.3(4) . . ? C12 C7 P1 121.4(4) . . ? C7 C8 C9 121.8(6) . . ? C10 C9 C8 119.5(7) . . ? C9 C10 C11 120.8(7) . . ? C10 C11 C12 119.2(7) . . ? C11 C12 C7 121.3(6) . . ? C46 C13 P1 114.2(3) 2 . ? C44 C14 C40 112.0(7) . . ? C44 C14 P2 122.5(6) . . ? C40 C14 P2 125.5(5) . . ? C16 C15 C20 117.8(4) . . ? C16 C15 P2 123.8(3) . . ? C20 C15 P2 118.4(4) . . ? C15 C16 C17 120.8(5) . . ? C18 C17 C16 120.4(5) . . ? C17 C18 C19 119.5(5) . . ? C18 C19 C20 120.7(5) . . ? C19 C20 C15 120.6(5) . . ? C22 C21 P2 116.6(3) . . ? O1 C22 C21 110.1(4) . . ? O1 C23 C24 116.7(4) . . ? O1 C23 C28 120.2(4) . . ? C24 C23 C28 123.0(4) . . ? C23 C24 C25 117.4(4) . . ? C23 C24 C29 122.1(4) . . ? C25 C24 C29 120.5(4) . . ? C26 C25 C24 120.7(4) . . ? C27 C26 C25 120.7(4) . . ? C26 C27 C28 121.3(4) . . ? C23 C28 C27 116.8(4) . . ? C23 C28 C30 123.1(4) . . ? C27 C28 C30 120.1(4) . . ? C24 C29 C24 116.7(5) . 2 ? C32 C31 C36 117.2(4) . . ? C32 C31 C30 120.8(4) . . ? C36 C31 C30 122.0(4) . . ? C33 C32 C31 121.6(5) . . ? C34 C35 C36 116.9(4) . . ? C34 C35 C45 120.8(4) . . ? C36 C35 C45 122.3(4) . . ? C35 C36 C31 122.6(4) . . ? C35 C36 O2 118.2(4) . . ? C31 C36 O2 119.2(4) . . ? C31 C30 C28 113.5(4) . . ? C32 C33 C34 119.7(4) . . ? C33 C34 C35 121.8(4) . . ? C14 C40 C41 122.8(8) . . ? C42 C41 C40 122.7(9) . . ? C43 C42 C41 113.7(9) . . ? C42 C43 C44 125.3(11) . . ? C14 C44 C43 123.3(11) . . ? C35 C45 C35 115.2(5) 2 . ? O2 C46 C13 109.1(4) . 2 ? 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 Cl1 CC 1.623(19) . ? Cl2 CC 1.743(18) . ? Ag P2 2.4261(13) . ? Ag P1 2.4342(12) . ? P1 C7 1.809(5) . ? P1 C1 1.813(5) . ? P1 C13 1.819(5) . ? P2 C14 1.815(5) . ? P2 C15 1.822(5) . ? P2 C21 1.825(4) . ? O1 C23 1.391(5) . ? O1 C22 1.443(5) . ? O2 C36 1.401(5) . ? O2 C46 1.441(5) . ? B F1 1.300(8) . ? B F4 1.309(9) . ? B F3 1.334(8) . ? B F2 1.394(9) . ? C1 C6 1.389(7) . ? C1 C2 1.392(7) . ? C2 C3 1.409(8) . ? C3 C4 1.364(9) . ? C4 C5 1.361(9) . ? C5 C6 1.384(8) . ? C7 C8 1.365(6) . ? C7 C12 1.382(7) . ? C8 C9 1.387(9) . ? C9 C10 1.338(11) . ? C10 C11 1.371(10) . ? C11 C12 1.380(8) . ? C13 C46 1.507(6) 2 ? C14 C44 1.259(9) . ? C14 C40 1.316(8) . ? C15 C16 1.382(6) . ? C15 C20 1.388(6) . ? C16 C17 1.382(7) . ? C17 C18 1.359(7) . ? C18 C19 1.366(7) . ? C19 C20 1.373(7) . ? C21 C22 1.500(6) . ? C23 C24 1.396(6) . ? C23 C28 1.397(6) . ? C24 C25 1.402(6) . ? C24 C29 1.501(5) . ? C25 C26 1.377(6) . ? C26 C27 1.372(6) . ? C27 C28 1.403(6) . ? C28 C30 1.510(6) . ? C29 C24 1.501(5) 2 ? C31 C32 1.383(6) . ? C31 C36 1.397(6) . ? C31 C30 1.509(6) . ? C32 C33 1.363(7) . ? C35 C34 1.381(6) . ? C35 C36 1.391(6) . ? C35 C45 1.510(5) . ? C33 C34 1.377(6) . ? C40 C41 1.390(10) . ? C41 C42 1.270(11) . ? C42 C43 1.224(13) . ? C43 C44 1.389(14) . ? C45 C35 1.510(5) 2 ? C46 C13 1.507(6) 2 ? _journal_paper_doi 10.1021/ic048402l