# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Igor Koshevoy' 'Pi-Tai Chou.' 'Matti Haukka' 'Antti J. Karttunen' 'Yi-Chun Lin.' 'Chao-Chen Lin.' 'Tapani Pakkanen' 'Sergey P. Tunik' _publ_contact_author_name 'Igor Koshevoy' _publ_contact_author_email IGOR.KOSHEVOY@JOENSUU.FI _publ_section_title ; Synthesis, Photophysical and Theoretical Studies of Luminescent Silver(I)?Copper(I) Alkynyl-Diphosphine Complexes ; # Attachment 'all.cif' #Synthesis, Photophysical and Theoretical Studies of Luminescent Silver(I)- #Copper(I) Alkynyl-Diphosphine Complexes #by Igor O. Koshevoy, Antti J. Karttunen, Yi-Chih Lin, Chao-Chen Lin, Pi-Tai Chou, #Sergey P. Tunik, Matti Haukka and Tapani A. Pakkanen data_1 _database_code_depnum_ccdc_archive 'CCDC 750364' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C232 H180 Ag8 Cu2 N2 P12, 12(C2 H3 N), 4(F6 P)' _chemical_formula_sum 'C256 H216 Ag8 Cu2 F24 N14 P16' _chemical_formula_weight 5429.99 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' 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' Cu Cu 0.3201 1.2651 '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 monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' 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' _cell_length_a 40.051(8) _cell_length_b 17.034(3) _cell_length_c 35.984(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.60(3) _cell_angle_gamma 90.00 _cell_volume 24470(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7107 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10960 _exptl_absorpt_coefficient_mu 0.974 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6273 _exptl_absorpt_correction_T_max 0.9089 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _publ_section_exptl_refinement ; The crystal under investigation contained several acetonitrile of crystallization, some of which were partially lost. One of the acetonitrile molecules was disordered over two site with equal occupancies. Due to the partial loss of some of the solvent molecules several distance and/or displacement restraints were applied to three of the MeCN solvent molecules as well as to two of the PF6 anions. Hydrogen atoms were positioned geometrically and were also constrained to ride on their parent atoms, with C---H = 0.95-0.98 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 1.00 \%A from atom F8 and the deepest hole is located 0.10 \%A from atom F8. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55385 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0475 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 27.00 _reflns_number_total 25718 _reflns_number_gt 19275 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2008)' _computing_cell_refinement 'EvalCCD (Duisenberg, 2003)' _computing_data_reduction 'EvalCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.1f (Brandenburg, 2008)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0742P)^2^+295.0773P] 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 25718 _refine_ls_number_parameters 1452 _refine_ls_number_restraints 205 _refine_ls_R_factor_all 0.0803 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.1579 _refine_ls_wR_factor_gt 0.1418 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.000 _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 0.239945(10) 0.08891(2) 0.509768(11) 0.01517(10) Uani 1 1 d . . . Ag2 Ag 0.312132(10) 0.16474(2) 0.511510(11) 0.01554(10) Uani 1 1 d . . . Ag3 Ag 0.206689(10) 0.18428(2) 0.441115(10) 0.01458(10) Uani 1 1 d . . . Ag4 Ag 0.350748(10) 0.30378(2) 0.295616(10) 0.01383(9) Uani 1 1 d . . . Cu1 Cu 0.233721(16) 0.24218(4) 0.533820(17) 0.01252(13) Uani 1 1 d . . . P1 P 0.22122(4) -0.02598(8) 0.54167(4) 0.0144(3) Uani 1 1 d . . . P2 P 0.36593(3) 0.11545(8) 0.49458(4) 0.0157(3) Uani 1 1 d . . . P3 P 0.18915(3) 0.15524(8) 0.37654(4) 0.0132(3) Uani 1 1 d . . . P4 P 0.39875(3) 0.28758(8) 0.34232(4) 0.0152(3) Uani 1 1 d . . . P5 P 0.31446(3) 0.19071(8) 0.27657(4) 0.0141(3) Uani 1 1 d . . . P6 P 0.17954(3) 0.07005(8) 0.70510(4) 0.0142(3) Uani 1 1 d . . . N1 N 0.38577(14) 0.3136(3) 0.24386(14) 0.0292(12) Uani 1 1 d . . . C1 C 0.19480(14) 0.1923(3) 0.50619(14) 0.0159(11) Uani 1 1 d . . . C2 C 0.16951(14) 0.1572(3) 0.49394(14) 0.0153(11) Uani 1 1 d . . . C3 C 0.13764(13) 0.1189(3) 0.48711(15) 0.0166(11) Uani 1 1 d . . . C4 C 0.12821(15) 0.0796(3) 0.45414(17) 0.0227(12) Uani 1 1 d . . . H4 H 0.1435 0.0754 0.4354 0.027 Uiso 1 1 calc R . . C5 C 0.09676(16) 0.0464(4) 0.4484(2) 0.0339(15) Uani 1 1 d . . . H5 H 0.0905 0.0198 0.4257 0.041 Uiso 1 1 calc R . . C6 C 0.07462(17) 0.0518(4) 0.4753(2) 0.0406(18) Uani 1 1 d . . . H6 H 0.0530 0.0289 0.4712 0.049 Uiso 1 1 calc R . . C7 C 0.08352(17) 0.0906(4) 0.5086(2) 0.0376(17) Uani 1 1 d . . . H7 H 0.0681 0.0939 0.5273 0.045 Uiso 1 1 calc R . . C8 C 0.11483(16) 0.1241(4) 0.51434(18) 0.0293(14) Uani 1 1 d U . . H8 H 0.1209 0.1510 0.5370 0.035 Uiso 1 1 calc R . . C9 C 0.27060(13) 0.1771(3) 0.55704(14) 0.0133(10) Uani 1 1 d . . . C10 C 0.29142(14) 0.1400(3) 0.57681(14) 0.0149(11) Uani 1 1 d . . . C11 C 0.31100(14) 0.0917(3) 0.60324(14) 0.0156(11) Uani 1 1 d . . . C12 C 0.29465(15) 0.0543(3) 0.63151(15) 0.0194(11) Uani 1 1 d . . . H12 H 0.2718 0.0656 0.6346 0.023 Uiso 1 1 calc R . . C13 C 0.31196(16) 0.0008(3) 0.65477(16) 0.0249(13) Uani 1 1 d . . . H13 H 0.3009 -0.0244 0.6739 0.030 Uiso 1 1 calc R . . C14 C 0.34500(16) -0.0162(4) 0.65046(16) 0.0254(13) Uani 1 1 d . . . H14 H 0.3565 -0.0543 0.6660 0.030 Uiso 1 1 calc R . . C15 C 0.36144(15) 0.0226(4) 0.62340(16) 0.0254(13) Uani 1 1 d . . . H15 H 0.3845 0.0124 0.6210 0.031 Uiso 1 1 calc R . . C16 C 0.34446(14) 0.0761(3) 0.59980(15) 0.0197(12) Uani 1 1 d . . . H16 H 0.3559 0.1022 0.5812 0.024 Uiso 1 1 calc R . . C17 C 0.26616(13) 0.1437(3) 0.45711(14) 0.0138(10) Uani 1 1 d . . . C18 C 0.27149(14) 0.0751(3) 0.44983(14) 0.0161(11) Uani 1 1 d . . . C19 C 0.28117(14) -0.0016(3) 0.43780(15) 0.0173(11) Uani 1 1 d . . . C20 C 0.29024(14) -0.0598(3) 0.46384(16) 0.0198(12) Uani 1 1 d . . . H20 H 0.2890 -0.0493 0.4896 0.024 Uiso 1 1 calc R . . C21 C 0.30096(16) -0.1322(3) 0.45271(18) 0.0258(13) Uani 1 1 d . . . H21 H 0.3071 -0.1714 0.4708 0.031 Uiso 1 1 calc R . . C22 C 0.30280(16) -0.1479(4) 0.41527(19) 0.0311(15) Uani 1 1 d . . . H22 H 0.3103 -0.1978 0.4076 0.037 Uiso 1 1 calc R . . C23 C 0.29386(16) -0.0914(4) 0.38920(17) 0.0301(15) Uani 1 1 d . . . H23 H 0.2951 -0.1025 0.3635 0.036 Uiso 1 1 calc R . . C24 C 0.28314(16) -0.0186(4) 0.40009(16) 0.0252(13) Uani 1 1 d . . . H24 H 0.2771 0.0201 0.3818 0.030 Uiso 1 1 calc R . . C25 C 0.37142(14) 0.0124(3) 0.48387(15) 0.0191(11) Uani 1 1 d . . . C26 C 0.37793(16) -0.0139(4) 0.44852(17) 0.0270(13) Uani 1 1 d . . . H26 H 0.3777 0.0221 0.4283 0.032 Uiso 1 1 calc R . . C27 C 0.38471(18) -0.0922(4) 0.44282(19) 0.0343(15) Uani 1 1 d . . . H27 H 0.3892 -0.1095 0.4186 0.041 Uiso 1 1 calc R . . C28 C 0.38506(17) -0.1456(4) 0.47154(19) 0.0332(15) Uani 1 1 d . . . H28 H 0.3900 -0.1992 0.4673 0.040 Uiso 1 1 calc R . . C29 C 0.37815(17) -0.1202(4) 0.50657(19) 0.0317(15) Uani 1 1 d . . . H29 H 0.3785 -0.1565 0.5266 0.038 Uiso 1 1 calc R . . C30 C 0.37069(16) -0.0422(4) 0.51251(17) 0.0255(13) Uani 1 1 d . . . H30 H 0.3650 -0.0257 0.5364 0.031 Uiso 1 1 calc R . . C31 C 0.40239(14) 0.1390(3) 0.52634(14) 0.0182(11) Uani 1 1 d . . . C32 C 0.40275(14) 0.2089(4) 0.54469(15) 0.0214(12) Uani 1 1 d . . . H32 H 0.3832 0.2408 0.5432 0.026 Uiso 1 1 calc R . . C33 C 0.43150(16) 0.2341(4) 0.56552(17) 0.0297(14) Uani 1 1 d . . . H33 H 0.4317 0.2836 0.5777 0.036 Uiso 1 1 calc R . . C34 C 0.45964(17) 0.1874(4) 0.56859(18) 0.0340(16) Uani 1 1 d . . . H34 H 0.4792 0.2044 0.5830 0.041 Uiso 1 1 calc R . . C35 C 0.45928(16) 0.1158(5) 0.55063(19) 0.0354(16) Uani 1 1 d . . . H35 H 0.4785 0.0830 0.5532 0.042 Uiso 1 1 calc R . . C36 C 0.43111(15) 0.0914(4) 0.52894(17) 0.0261(13) Uani 1 1 d . . . H36 H 0.4312 0.0429 0.5159 0.031 Uiso 1 1 calc R . . C37 C 0.15858(14) 0.2223(3) 0.35373(14) 0.0161(11) Uani 1 1 d . . . C38 C 0.16551(15) 0.2707(3) 0.32437(15) 0.0198(12) Uani 1 1 d . . . H38 H 0.1873 0.2704 0.3156 0.024 Uiso 1 1 calc R . . C39 C 0.14111(16) 0.3192(4) 0.30775(17) 0.0261(13) Uani 1 1 d . . . H39 H 0.1461 0.3522 0.2877 0.031 Uiso 1 1 calc R . . C40 C 0.10949(17) 0.3200(4) 0.32017(18) 0.0317(15) Uani 1 1 d . . . H40 H 0.0925 0.3526 0.3084 0.038 Uiso 1 1 calc R . . C41 C 0.10261(17) 0.2733(5) 0.34976(19) 0.0355(16) Uani 1 1 d . . . H41 H 0.0809 0.2747 0.3587 0.043 Uiso 1 1 calc R . . C42 C 0.12675(15) 0.2248(4) 0.36647(17) 0.0267(13) Uani 1 1 d . . . H42 H 0.1216 0.1927 0.3869 0.032 Uiso 1 1 calc R . . C43 C 0.17305(14) 0.0579(3) 0.36513(15) 0.0171(11) Uani 1 1 d . . . C44 C 0.14702(16) 0.0443(4) 0.33795(17) 0.0259(13) Uani 1 1 d . . . H44 H 0.1356 0.0871 0.3256 0.031 Uiso 1 1 calc R . . C45 C 0.13780(18) -0.0324(4) 0.32893(19) 0.0323(15) Uani 1 1 d . . . H45 H 0.1201 -0.0420 0.3103 0.039 Uiso 1 1 calc R . . C46 C 0.15396(18) -0.0946(4) 0.34668(18) 0.0319(15) Uani 1 1 d . . . H46 H 0.1473 -0.1468 0.3404 0.038 Uiso 1 1 calc R . . C47 C 0.17991(17) -0.0816(3) 0.37365(17) 0.0273(14) Uani 1 1 d . . . H47 H 0.1913 -0.1247 0.3856 0.033 Uiso 1 1 calc R . . C48 C 0.18921(15) -0.0053(3) 0.38319(16) 0.0207(12) Uani 1 1 d . . . H48 H 0.2067 0.0038 0.4021 0.025 Uiso 1 1 calc R . . C49 C 0.22477(13) 0.1623(3) 0.34818(14) 0.0138(10) Uani 1 1 d . . . C50 C 0.24593(14) 0.2270(3) 0.35281(14) 0.0165(11) Uani 1 1 d . . . H50 H 0.2421 0.2658 0.3710 0.020 Uiso 1 1 calc R . . C51 C 0.27256(14) 0.2347(3) 0.33084(14) 0.0166(11) Uani 1 1 d . . . H51 H 0.2868 0.2793 0.3340 0.020 Uiso 1 1 calc R . . C52 C 0.27893(13) 0.1789(3) 0.30440(14) 0.0145(10) Uani 1 1 d . . . C53 C 0.25823(14) 0.1129(3) 0.30048(14) 0.0165(11) Uani 1 1 d . . . H53 H 0.2627 0.0730 0.2831 0.020 Uiso 1 1 calc R . . C54 C 0.23122(14) 0.1056(3) 0.32182(14) 0.0160(11) Uani 1 1 d . . . H54 H 0.2169 0.0614 0.3185 0.019 Uiso 1 1 calc R . . C55 C 0.29614(14) 0.1977(3) 0.22868(14) 0.0168(11) Uani 1 1 d . . . C56 C 0.31763(16) 0.2085(3) 0.20041(16) 0.0229(12) Uani 1 1 d . . . H56 H 0.3412 0.2100 0.2064 0.028 Uiso 1 1 calc R . . C57 C 0.30489(18) 0.2171(4) 0.16352(16) 0.0283(14) Uani 1 1 d . . . H57 H 0.3196 0.2225 0.1443 0.034 Uiso 1 1 calc R . . C58 C 0.27068(17) 0.2179(3) 0.15514(16) 0.0272(14) Uani 1 1 d . . . H58 H 0.2619 0.2238 0.1300 0.033 Uiso 1 1 calc R . . C59 C 0.24918(17) 0.2102(3) 0.18280(16) 0.0259(13) Uani 1 1 d . . . H59 H 0.2257 0.2122 0.1768 0.031 Uiso 1 1 calc R . . C60 C 0.26184(15) 0.1995(3) 0.21950(15) 0.0195(12) Uani 1 1 d . . . H60 H 0.2469 0.1934 0.2385 0.023 Uiso 1 1 calc R . . C61 C 0.33495(14) 0.0951(3) 0.28155(15) 0.0173(11) Uani 1 1 d . . . C62 C 0.35150(15) 0.0615(4) 0.25278(17) 0.0233(12) Uani 1 1 d . . . H62 H 0.3497 0.0849 0.2287 0.028 Uiso 1 1 calc R . . C63 C 0.37053(16) -0.0061(4) 0.25915(19) 0.0289(14) Uani 1 1 d . . . H63 H 0.3821 -0.0281 0.2396 0.035 Uiso 1 1 calc R . . C64 C 0.37273(16) -0.0415(4) 0.2938(2) 0.0321(15) Uani 1 1 d . . . H64 H 0.3856 -0.0879 0.2981 0.038 Uiso 1 1 calc R . . C65 C 0.35606(17) -0.0090(4) 0.3223(2) 0.0337(15) Uani 1 1 d . . . H65 H 0.3572 -0.0337 0.3460 0.040 Uiso 1 1 calc R . . C66 C 0.33767(16) 0.0593(4) 0.31638(17) 0.0257(13) Uani 1 1 d . . . H66 H 0.3268 0.0818 0.3363 0.031 Uiso 1 1 calc R . . C67 C 0.41017(16) 0.2936(4) 0.23305(17) 0.0308(15) Uani 1 1 d . . . C68 C 0.44138(18) 0.2660(6) 0.2194(2) 0.049(2) Uani 1 1 d . . . H68A H 0.4592 0.2679 0.2397 0.074 Uiso 1 1 calc R . . H68B H 0.4474 0.2997 0.1989 0.074 Uiso 1 1 calc R . . H68C H 0.4385 0.2119 0.2105 0.074 Uiso 1 1 calc R . . C69 C 0.43199(14) 0.2269(3) 0.32632(15) 0.0187(11) Uani 1 1 d . . . C70 C 0.46561(14) 0.2361(4) 0.33804(17) 0.0244(13) Uani 1 1 d . . . H70 H 0.4724 0.2766 0.3551 0.029 Uiso 1 1 calc R . . C71 C 0.48937(15) 0.1858(4) 0.32473(18) 0.0302(15) Uani 1 1 d . . . H71 H 0.5124 0.1926 0.3326 0.036 Uiso 1 1 calc R . . C72 C 0.47968(17) 0.1267(4) 0.30046(19) 0.0354(16) Uani 1 1 d . . . H72 H 0.4961 0.0926 0.2916 0.042 Uiso 1 1 calc R . . C73 C 0.44616(17) 0.1159(4) 0.28865(19) 0.0358(16) Uani 1 1 d . . . H73 H 0.4395 0.0748 0.2718 0.043 Uiso 1 1 calc R . . C74 C 0.42248(16) 0.1665(4) 0.30185(17) 0.0272(13) Uani 1 1 d . . . H74 H 0.3995 0.1595 0.2940 0.033 Uiso 1 1 calc R . . C75 C 0.41767(14) 0.3805(3) 0.35725(15) 0.0203(12) Uani 1 1 d . . . C76 C 0.44006(15) 0.4181(3) 0.33539(16) 0.0229(12) Uani 1 1 d . . . H76 H 0.4473 0.3924 0.3140 0.027 Uiso 1 1 calc R . . C77 C 0.45162(16) 0.4921(4) 0.34463(18) 0.0299(14) Uani 1 1 d . . . H77 H 0.4667 0.5174 0.3294 0.036 Uiso 1 1 calc R . . C78 C 0.44156(18) 0.5299(4) 0.3758(2) 0.0379(17) Uani 1 1 d . . . H78 H 0.4503 0.5802 0.3826 0.045 Uiso 1 1 calc R . . C79 C 0.4186(2) 0.4938(5) 0.3969(2) 0.0425(18) Uani 1 1 d . . . H79 H 0.4108 0.5204 0.4178 0.051 Uiso 1 1 calc R . . C80 C 0.40710(17) 0.4191(4) 0.38793(17) 0.0300(14) Uani 1 1 d . . . H80 H 0.3918 0.3942 0.4030 0.036 Uiso 1 1 calc R . . C81 C 0.38960(14) 0.2406(3) 0.38587(14) 0.0174(11) Uani 1 1 d . . . C82 C 0.35780(13) 0.2131(3) 0.39065(15) 0.0167(11) Uani 1 1 d . . . H82 H 0.3406 0.2193 0.3712 0.020 Uiso 1 1 calc R . . C83 C 0.35071(14) 0.1765(3) 0.42344(15) 0.0178(11) Uani 1 1 d . . . H83 H 0.3287 0.1584 0.4265 0.021 Uiso 1 1 calc R . . C84 C 0.37586(14) 0.1663(3) 0.45197(15) 0.0173(11) Uani 1 1 d . . . C85 C 0.40756(15) 0.1939(4) 0.44748(16) 0.0246(13) Uani 1 1 d . . . H85 H 0.4248 0.1874 0.4670 0.030 Uiso 1 1 calc R . . C86 C 0.41470(15) 0.2312(4) 0.41482(16) 0.0256(13) Uani 1 1 d . . . H86 H 0.4367 0.2502 0.4121 0.031 Uiso 1 1 calc R . . C87 C 0.18298(15) -0.0710(3) 0.52121(15) 0.0186(11) Uani 1 1 d . . . C88 C 0.17807(15) -0.0775(3) 0.48291(16) 0.0230(12) Uani 1 1 d . . . H88 H 0.1944 -0.0575 0.4677 0.028 Uiso 1 1 calc R . . C89 C 0.14957(17) -0.1128(4) 0.46658(18) 0.0298(14) Uani 1 1 d . . . H89 H 0.1463 -0.1168 0.4402 0.036 Uiso 1 1 calc R . . C90 C 0.12580(17) -0.1423(4) 0.48837(19) 0.0325(15) Uani 1 1 d . . . H90 H 0.1064 -0.1674 0.4770 0.039 Uiso 1 1 calc R . . C91 C 0.13000(17) -0.1355(4) 0.5264(2) 0.0372(16) Uani 1 1 d . . . H91 H 0.1133 -0.1548 0.5414 0.045 Uiso 1 1 calc R . . C92 C 0.15874(17) -0.1002(4) 0.54294(18) 0.0301(14) Uani 1 1 d . . . H92 H 0.1618 -0.0960 0.5693 0.036 Uiso 1 1 calc R . . C93 C 0.25088(14) -0.1058(3) 0.54878(14) 0.0152(11) Uani 1 1 d . . . C94 C 0.28401(15) -0.0859(3) 0.56081(15) 0.0194(11) Uani 1 1 d . . . H94 H 0.2899 -0.0324 0.5650 0.023 Uiso 1 1 calc R . . C95 C 0.30815(15) -0.1436(3) 0.56655(15) 0.0200(12) Uani 1 1 d . . . H95 H 0.3304 -0.1300 0.5753 0.024 Uiso 1 1 calc R . . C96 C 0.29964(15) -0.2215(3) 0.55945(15) 0.0205(12) Uani 1 1 d . . . H96 H 0.3162 -0.2612 0.5628 0.025 Uiso 1 1 calc R . . C97 C 0.26728(15) -0.2411(3) 0.54760(16) 0.0229(12) Uani 1 1 d . . . H97 H 0.2617 -0.2946 0.5430 0.027 Uiso 1 1 calc R . . C98 C 0.24269(15) -0.1841(3) 0.54226(15) 0.0195(11) Uani 1 1 d . . . H98 H 0.2204 -0.1985 0.5342 0.023 Uiso 1 1 calc R . . C99 C 0.21066(14) -0.0014(3) 0.58880(14) 0.0156(11) Uani 1 1 d . . . C100 C 0.19355(14) 0.0683(3) 0.59395(15) 0.0167(11) Uani 1 1 d . . . H100 H 0.1884 0.1025 0.5734 0.020 Uiso 1 1 calc R . . C101 C 0.18401(14) 0.0882(3) 0.62867(14) 0.0165(11) Uani 1 1 d . . . H101 H 0.1721 0.1358 0.6318 0.020 Uiso 1 1 calc R . . C102 C 0.19164(14) 0.0392(3) 0.65942(14) 0.0158(11) Uani 1 1 d . . . C103 C 0.20904(16) -0.0300(3) 0.65392(15) 0.0223(12) Uani 1 1 d . . . H103 H 0.2148 -0.0636 0.6745 0.027 Uiso 1 1 calc R . . C104 C 0.21811(15) -0.0504(3) 0.61901(15) 0.0212(12) Uani 1 1 d . . . H104 H 0.2295 -0.0985 0.6157 0.025 Uiso 1 1 calc R . . C105 C 0.21882(14) 0.0752(3) 0.73403(15) 0.0163(11) Uani 1 1 d . . . C106 C 0.24981(15) 0.0786(4) 0.72000(16) 0.0227(12) Uani 1 1 d . . . H106 H 0.2516 0.0726 0.6940 0.027 Uiso 1 1 calc R . . C107 C 0.27860(16) 0.0908(4) 0.74382(17) 0.0275(14) Uani 1 1 d . . . H107 H 0.2999 0.0924 0.7339 0.033 Uiso 1 1 calc R . . C108 C 0.27637(16) 0.1005(3) 0.78117(17) 0.0238(13) Uani 1 1 d . . . H108 H 0.2960 0.1094 0.7972 0.029 Uiso 1 1 calc R . . C109 C 0.24538(15) 0.0973(3) 0.79575(15) 0.0221(12) Uani 1 1 d . . . H109 H 0.2438 0.1032 0.8218 0.027 Uiso 1 1 calc R . . C110 C 0.21672(15) 0.0856(3) 0.77228(15) 0.0183(11) Uani 1 1 d . . . H110 H 0.1955 0.0846 0.7823 0.022 Uiso 1 1 calc R . . C111 C 0.15857(14) -0.0155(3) 0.72247(14) 0.0181(11) Uani 1 1 d . . . C112 C 0.12391(16) -0.0127(4) 0.72304(17) 0.0292(14) Uani 1 1 d . . . H112 H 0.1120 0.0336 0.7156 0.035 Uiso 1 1 calc R . . C113 C 0.10673(18) -0.0781(4) 0.7346(2) 0.0391(17) Uani 1 1 d . . . H113 H 0.0831 -0.0761 0.7351 0.047 Uiso 1 1 calc R . . C114 C 0.12382(19) -0.1460(4) 0.7455(2) 0.0383(17) Uani 1 1 d . . . H114 H 0.1119 -0.1910 0.7527 0.046 Uiso 1 1 calc R . . C115 C 0.15841(18) -0.1478(4) 0.74577(17) 0.0308(15) Uani 1 1 d . . . H115 H 0.1703 -0.1940 0.7536 0.037 Uiso 1 1 calc R . . C116 C 0.17583(15) -0.0829(3) 0.73474(15) 0.0221(12) Uani 1 1 d . . . H116 H 0.1996 -0.0842 0.7355 0.027 Uiso 1 1 calc R . . P7 P 0.40427(5) 0.77552(13) 0.61520(5) 0.0392(5) Uani 1 1 d . . . F1 F 0.36868(12) 0.7440(3) 0.59936(14) 0.0574(13) Uani 1 1 d . . . F2 F 0.39453(13) 0.8601(3) 0.59811(14) 0.0546(12) Uani 1 1 d . . . F3 F 0.41897(13) 0.7514(3) 0.57630(13) 0.0573(13) Uani 1 1 d . . . F4 F 0.43930(14) 0.8070(4) 0.63031(17) 0.085(2) Uani 1 1 d . . . F5 F 0.41329(13) 0.6928(4) 0.63254(18) 0.0810(19) Uani 1 1 d . . . F6 F 0.38861(15) 0.7976(4) 0.65283(14) 0.0770(18) Uani 1 1 d . . . P8 P 0.5000 0.4560(2) 0.2500 0.0951(18) Uani 1 2 d SD . . F7 F 0.50007(14) 0.3943(4) 0.28026(16) 0.111(3) Uani 1 1 d DU . . F8 F 0.5007(2) 0.5192(6) 0.2802(2) 0.267(6) Uani 1 1 d DU . . F9 F 0.5383(2) 0.4574(5) 0.2505(2) 0.173(4) Uani 1 1 d DU . . N2 N 0.3364(2) 0.7754(5) 0.3385(2) 0.072(2) Uani 1 1 d . . . P9 P 0.0341(2) 0.3304(4) 0.1622(3) 0.132(4) Uani 0.50 1 d PD . . F10 F 0.0330(4) 0.2463(8) 0.1456(4) 0.152(3) Uani 0.50 1 d PD . . F11 F -0.0061(4) 0.3233(8) 0.1682(5) 0.152(3) Uani 0.50 1 d PD . . F12 F 0.0253(4) 0.3700(8) 0.1214(4) 0.152(3) Uani 0.50 1 d PD . . F13 F 0.0353(4) 0.4148(8) 0.1804(4) 0.152(3) Uani 0.50 1 d PD . . F14 F 0.0738(4) 0.3369(8) 0.1553(4) 0.152(3) Uani 0.50 1 d PD . . F15 F 0.0442(4) 0.2930(8) 0.2033(4) 0.152(3) Uani 0.50 1 d PD . . C117 C 0.3576(2) 0.7336(6) 0.3469(2) 0.058(3) Uani 1 1 d . . . C118 C 0.3814(4) 0.6765(12) 0.3567(4) 0.171(10) Uani 1 1 d . . . H11A H 0.3706 0.6249 0.3567 0.257 Uiso 1 1 calc R . . H11B H 0.3920 0.6876 0.3817 0.257 Uiso 1 1 calc R . . H11C H 0.3985 0.6766 0.3387 0.257 Uiso 1 1 calc R . . N3 N 0.4410(3) 0.7117(6) 0.4366(4) 0.112(4) Uani 1 1 d . . . C119 C 0.4644(2) 0.6821(6) 0.4488(3) 0.063(3) Uani 1 1 d . . . C120 C 0.4931(4) 0.6444(11) 0.4638(6) 0.176(10) Uani 1 1 d . . . H12A H 0.5016 0.6712 0.4868 0.264 Uiso 1 1 calc R . . H12B H 0.5102 0.6458 0.4458 0.264 Uiso 1 1 calc R . . H12C H 0.4878 0.5898 0.4694 0.264 Uiso 1 1 calc R . . N4 N 0.4349(2) 0.0244(7) 0.1984(2) 0.083(3) Uani 1 1 d . . . C121 C 0.4448(2) 0.0168(6) 0.1704(3) 0.058(2) Uani 1 1 d . . . C122 C 0.4579(2) 0.0055(6) 0.1340(3) 0.065(3) Uani 1 1 d . . . H12D H 0.4527 -0.0478 0.1251 0.098 Uiso 1 1 calc R . . H12E H 0.4822 0.0130 0.1363 0.098 Uiso 1 1 calc R . . H12F H 0.4476 0.0437 0.1163 0.098 Uiso 1 1 calc R . . N5 N 0.5347(3) 0.6082(8) 0.3753(4) 0.119(4) Uani 1 1 d DU . . C123 C 0.5388(5) 0.6334(11) 0.3422(4) 0.144(6) Uani 1 1 d DU . . C124 C 0.5350(9) 0.6661(14) 0.3030(4) 0.35(3) Uani 1 1 d D . . H12G H 0.5343 0.6228 0.2850 0.527 Uiso 1 1 calc R . . H12H H 0.5542 0.7002 0.2990 0.527 Uiso 1 1 calc R . . H12I H 0.5143 0.6966 0.2995 0.527 Uiso 1 1 calc R . . C125 C 0.4717(5) 0.5858(12) 0.6122(5) 0.171(4) Uani 1 1 d DU . . H12J H 0.4818 0.6032 0.6365 0.256 Uiso 1 1 calc R . . H12K H 0.4707 0.5283 0.6117 0.256 Uiso 1 1 calc R . . H12L H 0.4490 0.6072 0.6081 0.256 Uiso 1 1 calc R . . C126 C 0.4918(4) 0.6133(11) 0.5830(5) 0.171(4) Uani 1 1 d DU . . N6 N 0.5099 0.6472 0.5681 0.171(4) Uani 1 1 d DU . . N7 N 0.0308 0.5183 0.0522 0.056(3) Uani 0.504(10) 1 d PU A 1 C127 C 0.0415 0.5308 0.0834 0.056(3) Uani 0.504(10) 1 d PU A 1 C128 C 0.0619 0.5341 0.1193 0.056(3) Uani 0.504(10) 1 d PU A 1 H12M H 0.0615 0.4827 0.1315 0.084 Uiso 0.504(10) 1 calc PR A 1 H12N H 0.0526 0.5737 0.1353 0.084 Uiso 0.504(10) 1 calc PR A 1 H12O H 0.0850 0.5479 0.1149 0.084 Uiso 0.504(10) 1 calc PR A 1 N8 N 0.0087 0.5533 0.0716 0.101(8) Uani 0.496(10) 1 d PD A 2 C129 C 0.0030 0.6087 0.0564 0.1641(6) Uani 0.496(10) 1 d PDU A 2 C130 C -0.0061 0.6796 0.0331 0.164 Uani 0.50 1 d PDU A 2 H13A H -0.0275 0.6704 0.0186 0.246 Uiso 0.496(10) 1 calc PR A 2 H13B H 0.0114 0.6893 0.0161 0.246 Uiso 0.496(10) 1 calc PR A 2 H13C H -0.0081 0.7253 0.0493 0.246 Uiso 0.496(10) 1 calc PR A 2 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 0.0215(2) 0.01241(19) 0.01191(19) 0.00113(14) 0.00299(15) 0.00011(15) Ag2 0.0153(2) 0.0182(2) 0.01340(19) 0.00229(15) 0.00310(15) 0.00301(16) Ag3 0.0167(2) 0.01701(19) 0.00999(18) -0.00181(14) 0.00071(14) -0.00100(15) Ag4 0.0146(2) 0.01646(19) 0.01069(18) -0.00009(14) 0.00246(14) 0.00123(15) Cu1 0.0150(3) 0.0135(3) 0.0093(3) 0.0007(2) 0.0020(2) 0.0008(2) P1 0.0224(7) 0.0119(6) 0.0095(6) -0.0007(5) 0.0047(5) -0.0002(5) P2 0.0163(7) 0.0200(7) 0.0109(6) 0.0038(5) 0.0028(5) 0.0037(5) P3 0.0155(7) 0.0149(6) 0.0094(6) -0.0020(5) 0.0021(5) -0.0008(5) P4 0.0138(7) 0.0215(7) 0.0105(6) 0.0032(5) 0.0023(5) 0.0004(5) P5 0.0169(7) 0.0151(6) 0.0108(6) -0.0025(5) 0.0044(5) -0.0009(5) P6 0.0173(7) 0.0167(7) 0.0091(6) 0.0007(5) 0.0036(5) 0.0027(5) N1 0.028(3) 0.042(3) 0.018(3) 0.003(2) 0.007(2) 0.001(2) C1 0.025(3) 0.014(2) 0.009(2) 0.001(2) 0.007(2) 0.005(2) C2 0.020(3) 0.016(3) 0.010(2) 0.001(2) 0.003(2) 0.004(2) C3 0.014(3) 0.017(3) 0.019(3) 0.005(2) 0.002(2) 0.000(2) C4 0.018(3) 0.024(3) 0.026(3) -0.004(2) 0.001(2) -0.003(2) C5 0.025(4) 0.035(4) 0.040(4) -0.007(3) -0.005(3) -0.008(3) C6 0.020(4) 0.044(4) 0.057(5) 0.003(4) 0.000(3) -0.015(3) C7 0.021(3) 0.050(4) 0.043(4) 0.007(3) 0.011(3) -0.004(3) C8 0.024(3) 0.037(3) 0.027(3) -0.001(2) 0.004(2) -0.001(2) C9 0.017(3) 0.015(2) 0.009(2) -0.0016(19) 0.0042(19) -0.001(2) C10 0.020(3) 0.014(2) 0.011(2) -0.004(2) 0.007(2) -0.003(2) C11 0.022(3) 0.014(2) 0.010(2) 0.000(2) -0.001(2) 0.002(2) C12 0.024(3) 0.021(3) 0.013(3) -0.002(2) 0.002(2) -0.001(2) C13 0.038(4) 0.024(3) 0.014(3) 0.004(2) 0.003(2) 0.003(3) C14 0.036(4) 0.026(3) 0.014(3) 0.006(2) -0.001(2) 0.011(3) C15 0.020(3) 0.036(3) 0.020(3) 0.004(3) 0.002(2) 0.006(3) C16 0.023(3) 0.024(3) 0.012(3) 0.006(2) 0.003(2) 0.000(2) C17 0.015(3) 0.017(3) 0.009(2) 0.0017(19) 0.0001(19) 0.000(2) C18 0.018(3) 0.020(3) 0.011(2) 0.005(2) 0.002(2) 0.000(2) C19 0.017(3) 0.019(3) 0.016(3) -0.003(2) 0.004(2) -0.001(2) C20 0.024(3) 0.020(3) 0.016(3) 0.000(2) 0.007(2) -0.002(2) C21 0.029(3) 0.016(3) 0.034(3) 0.001(2) 0.006(3) 0.000(2) C22 0.029(4) 0.025(3) 0.039(4) -0.015(3) 0.002(3) 0.003(3) C23 0.032(4) 0.042(4) 0.016(3) -0.014(3) -0.001(2) 0.011(3) C24 0.029(3) 0.030(3) 0.017(3) -0.002(2) -0.002(2) 0.008(3) C25 0.017(3) 0.023(3) 0.017(3) 0.004(2) 0.002(2) 0.002(2) C26 0.032(4) 0.027(3) 0.023(3) 0.002(3) 0.011(3) -0.002(3) C27 0.038(4) 0.035(4) 0.032(4) -0.006(3) 0.015(3) 0.002(3) C28 0.036(4) 0.023(3) 0.041(4) -0.002(3) 0.010(3) 0.006(3) C29 0.036(4) 0.026(3) 0.033(4) 0.005(3) 0.003(3) 0.006(3) C30 0.031(3) 0.027(3) 0.019(3) 0.004(2) 0.007(2) 0.002(3) C31 0.019(3) 0.026(3) 0.010(2) 0.007(2) 0.002(2) 0.002(2) C32 0.017(3) 0.029(3) 0.018(3) 0.006(2) 0.001(2) 0.004(2) C33 0.029(4) 0.037(4) 0.022(3) -0.002(3) 0.001(3) -0.005(3) C34 0.023(3) 0.051(4) 0.026(3) 0.001(3) -0.007(3) -0.008(3) C35 0.019(3) 0.052(4) 0.033(4) 0.006(3) -0.004(3) 0.008(3) C36 0.025(3) 0.031(3) 0.022(3) 0.004(3) 0.002(2) 0.008(3) C37 0.021(3) 0.016(3) 0.010(2) -0.005(2) -0.001(2) -0.001(2) C38 0.022(3) 0.018(3) 0.019(3) -0.001(2) 0.003(2) 0.003(2) C39 0.033(4) 0.023(3) 0.022(3) 0.000(2) 0.001(2) 0.000(3) C40 0.028(4) 0.035(4) 0.030(3) 0.001(3) -0.005(3) 0.010(3) C41 0.024(3) 0.053(4) 0.030(4) 0.007(3) 0.005(3) 0.011(3) C42 0.023(3) 0.034(3) 0.024(3) 0.004(3) 0.007(2) 0.004(3) C43 0.020(3) 0.018(3) 0.014(3) 0.000(2) 0.009(2) 0.000(2) C44 0.031(3) 0.022(3) 0.023(3) -0.001(2) -0.006(2) -0.005(3) C45 0.037(4) 0.029(3) 0.030(3) -0.007(3) -0.002(3) -0.013(3) C46 0.045(4) 0.021(3) 0.031(3) -0.006(3) 0.014(3) -0.011(3) C47 0.041(4) 0.016(3) 0.026(3) 0.003(2) 0.012(3) 0.000(3) C48 0.026(3) 0.017(3) 0.019(3) -0.001(2) 0.005(2) -0.003(2) C49 0.016(3) 0.017(3) 0.009(2) -0.0015(19) 0.0044(19) 0.000(2) C50 0.022(3) 0.017(3) 0.012(3) -0.006(2) 0.003(2) 0.001(2) C51 0.019(3) 0.016(3) 0.015(3) -0.003(2) 0.003(2) -0.002(2) C52 0.016(3) 0.018(3) 0.010(2) 0.000(2) 0.0026(19) 0.000(2) C53 0.025(3) 0.015(2) 0.011(2) -0.003(2) 0.003(2) 0.000(2) C54 0.022(3) 0.012(2) 0.015(3) -0.002(2) 0.003(2) -0.006(2) C55 0.025(3) 0.014(3) 0.012(2) -0.003(2) 0.003(2) -0.004(2) C56 0.031(3) 0.022(3) 0.017(3) -0.004(2) 0.005(2) -0.006(2) C57 0.049(4) 0.023(3) 0.013(3) -0.002(2) 0.006(3) -0.010(3) C58 0.046(4) 0.020(3) 0.014(3) 0.002(2) -0.005(3) -0.007(3) C59 0.033(4) 0.021(3) 0.021(3) 0.002(2) -0.009(2) -0.005(3) C60 0.024(3) 0.020(3) 0.014(3) 0.003(2) 0.000(2) 0.000(2) C61 0.016(3) 0.016(3) 0.020(3) -0.005(2) 0.002(2) -0.001(2) C62 0.023(3) 0.025(3) 0.023(3) -0.007(2) 0.005(2) 0.000(2) C63 0.024(3) 0.024(3) 0.039(4) -0.017(3) 0.004(3) 0.002(3) C64 0.024(3) 0.018(3) 0.053(4) -0.003(3) -0.002(3) 0.006(3) C65 0.032(4) 0.025(3) 0.044(4) 0.007(3) 0.000(3) 0.002(3) C66 0.028(3) 0.026(3) 0.024(3) 0.001(2) 0.004(2) 0.007(3) C67 0.024(3) 0.052(4) 0.017(3) -0.003(3) 0.004(2) 0.001(3) C68 0.026(4) 0.091(7) 0.031(4) -0.003(4) 0.009(3) 0.007(4) C69 0.016(3) 0.025(3) 0.015(3) 0.006(2) 0.004(2) 0.006(2) C70 0.017(3) 0.032(3) 0.024(3) 0.010(3) 0.002(2) -0.001(2) C71 0.015(3) 0.043(4) 0.033(3) 0.011(3) 0.005(2) 0.002(3) C72 0.030(4) 0.044(4) 0.033(4) 0.003(3) 0.010(3) 0.016(3) C73 0.032(4) 0.043(4) 0.032(4) -0.011(3) -0.002(3) 0.012(3) C74 0.022(3) 0.033(3) 0.026(3) 0.000(3) 0.001(2) 0.007(3) C75 0.019(3) 0.027(3) 0.015(3) 0.003(2) -0.001(2) -0.002(2) C76 0.026(3) 0.025(3) 0.019(3) 0.001(2) 0.005(2) 0.001(2) C77 0.028(3) 0.033(3) 0.029(3) 0.002(3) 0.004(3) -0.008(3) C78 0.040(4) 0.031(4) 0.043(4) -0.010(3) 0.001(3) -0.015(3) C79 0.052(5) 0.044(4) 0.033(4) -0.016(3) 0.012(3) -0.011(4) C80 0.035(4) 0.035(4) 0.022(3) -0.005(3) 0.013(3) -0.006(3) C81 0.019(3) 0.022(3) 0.012(3) 0.003(2) 0.005(2) 0.001(2) C82 0.014(3) 0.021(3) 0.015(3) 0.001(2) -0.001(2) 0.002(2) C83 0.013(3) 0.023(3) 0.018(3) 0.000(2) 0.005(2) 0.000(2) C84 0.020(3) 0.020(3) 0.012(3) 0.002(2) 0.006(2) 0.004(2) C85 0.017(3) 0.039(4) 0.018(3) 0.008(3) 0.000(2) -0.001(3) C86 0.018(3) 0.039(4) 0.020(3) 0.008(3) 0.005(2) -0.001(3) C87 0.026(3) 0.010(2) 0.019(3) -0.004(2) -0.001(2) 0.003(2) C88 0.028(3) 0.021(3) 0.019(3) -0.001(2) -0.001(2) 0.005(2) C89 0.035(4) 0.028(3) 0.025(3) -0.005(3) -0.008(3) 0.004(3) C90 0.028(4) 0.028(3) 0.039(4) -0.012(3) -0.006(3) -0.002(3) C91 0.028(4) 0.037(4) 0.047(4) -0.012(3) 0.010(3) -0.010(3) C92 0.036(4) 0.034(3) 0.021(3) -0.005(3) 0.009(3) -0.011(3) C93 0.023(3) 0.016(3) 0.007(2) -0.0002(19) 0.007(2) 0.000(2) C94 0.027(3) 0.017(3) 0.014(3) -0.004(2) 0.004(2) -0.002(2) C95 0.024(3) 0.022(3) 0.014(3) 0.000(2) 0.003(2) -0.001(2) C96 0.027(3) 0.018(3) 0.018(3) -0.001(2) 0.008(2) 0.004(2) C97 0.033(3) 0.012(3) 0.025(3) -0.002(2) 0.005(2) 0.003(2) C98 0.023(3) 0.019(3) 0.016(3) -0.002(2) 0.003(2) -0.001(2) C99 0.020(3) 0.014(2) 0.012(2) 0.000(2) 0.002(2) -0.002(2) C100 0.023(3) 0.014(3) 0.012(3) 0.001(2) 0.000(2) 0.003(2) C101 0.019(3) 0.017(3) 0.014(3) 0.000(2) 0.001(2) 0.005(2) C102 0.022(3) 0.013(2) 0.013(3) -0.001(2) 0.004(2) 0.002(2) C103 0.035(3) 0.020(3) 0.013(3) 0.006(2) 0.009(2) 0.010(2) C104 0.029(3) 0.018(3) 0.018(3) 0.000(2) 0.004(2) 0.006(2) C105 0.019(3) 0.015(3) 0.015(3) 0.000(2) 0.000(2) 0.004(2) C106 0.023(3) 0.033(3) 0.013(3) 0.002(2) 0.004(2) 0.003(3) C107 0.022(3) 0.039(4) 0.022(3) 0.008(3) 0.003(2) 0.001(3) C108 0.027(3) 0.019(3) 0.024(3) 0.002(2) -0.007(2) -0.001(2) C109 0.035(3) 0.020(3) 0.011(3) -0.003(2) -0.003(2) 0.002(2) C110 0.023(3) 0.017(3) 0.015(3) 0.000(2) 0.004(2) 0.004(2) C111 0.025(3) 0.019(3) 0.010(2) 0.001(2) 0.002(2) -0.002(2) C112 0.024(3) 0.036(4) 0.028(3) 0.014(3) 0.001(3) 0.001(3) C113 0.028(4) 0.043(4) 0.047(4) 0.022(3) 0.002(3) -0.005(3) C114 0.044(4) 0.036(4) 0.035(4) 0.015(3) 0.002(3) -0.013(3) C115 0.049(4) 0.021(3) 0.024(3) 0.010(2) 0.006(3) 0.006(3) C116 0.025(3) 0.026(3) 0.016(3) 0.004(2) 0.005(2) 0.001(2) P7 0.0295(10) 0.0558(12) 0.0305(9) 0.0097(9) -0.0083(7) -0.0092(9) F1 0.048(3) 0.056(3) 0.064(3) -0.004(2) -0.021(2) -0.002(2) F2 0.064(3) 0.039(2) 0.059(3) 0.001(2) -0.006(2) -0.006(2) F3 0.063(3) 0.064(3) 0.044(3) -0.002(2) -0.002(2) 0.012(3) F4 0.052(3) 0.126(5) 0.072(4) 0.015(4) -0.020(3) -0.042(3) F5 0.046(3) 0.084(4) 0.111(5) 0.062(4) -0.005(3) 0.005(3) F6 0.070(4) 0.122(5) 0.040(3) -0.004(3) 0.008(3) -0.013(3) P8 0.151(4) 0.050(2) 0.100(3) 0.000 0.104(3) 0.000 F7 0.077(4) 0.167(6) 0.098(4) 0.063(4) 0.058(4) 0.037(4) F8 0.336(10) 0.233(10) 0.270(9) -0.082(7) 0.252(8) -0.087(8) F9 0.137(6) 0.273(8) 0.122(6) -0.079(6) 0.089(5) -0.141(6) N2 0.072(6) 0.078(6) 0.065(5) -0.026(5) 0.002(4) 0.020(5) P9 0.120(7) 0.065(4) 0.202(11) -0.011(6) -0.049(7) -0.019(4) F10 0.157(7) 0.099(5) 0.191(8) 0.000(5) -0.050(6) -0.034(5) F11 0.157(7) 0.099(5) 0.191(8) 0.000(5) -0.050(6) -0.034(5) F12 0.157(7) 0.099(5) 0.191(8) 0.000(5) -0.050(6) -0.034(5) F13 0.157(7) 0.099(5) 0.191(8) 0.000(5) -0.050(6) -0.034(5) F14 0.157(7) 0.099(5) 0.191(8) 0.000(5) -0.050(6) -0.034(5) F15 0.157(7) 0.099(5) 0.191(8) 0.000(5) -0.050(6) -0.034(5) C117 0.068(6) 0.075(6) 0.031(4) -0.014(4) 0.003(4) 0.038(5) C118 0.180(17) 0.27(2) 0.063(8) 0.007(11) -0.002(9) 0.174(17) N3 0.060(7) 0.085(7) 0.194(13) -0.054(8) 0.013(7) 0.003(6) C119 0.035(5) 0.079(7) 0.079(7) -0.009(6) 0.021(5) -0.002(5) C120 0.068(10) 0.155(17) 0.29(3) 0.102(17) -0.056(13) -0.012(10) N4 0.067(6) 0.138(9) 0.046(5) -0.026(5) 0.017(4) -0.044(6) C121 0.037(5) 0.081(7) 0.055(6) -0.014(5) -0.001(4) -0.027(4) C122 0.058(6) 0.086(7) 0.053(5) -0.027(5) 0.011(4) -0.005(5) N5 0.120(4) 0.119(4) 0.119(4) 0.0003(11) 0.0079(11) -0.0006(11) C123 0.144(6) 0.144(6) 0.144(6) -0.0003(11) 0.0115(12) -0.0004(11) C124 0.69(7) 0.28(3) 0.094(15) -0.094(18) 0.11(3) -0.31(4) C125 0.167(5) 0.172(5) 0.172(5) 0.001(3) 0.009(3) -0.001(3) C126 0.167(5) 0.172(5) 0.172(5) 0.002(3) 0.009(3) -0.002(3) N6 0.168(5) 0.173(5) 0.173(5) 0.001(3) 0.009(3) -0.001(3) N7 0.055(4) 0.053(4) 0.061(4) 0.002(3) 0.008(3) -0.005(3) C127 0.055(4) 0.053(4) 0.060(4) 0.001(3) 0.008(3) -0.005(3) C128 0.055(4) 0.053(4) 0.060(4) 0.001(3) 0.009(3) -0.005(3) N8 0.026(8) 0.21(2) 0.075(12) -0.066(14) 0.026(8) -0.029(11) C129 0.1641(11) 0.1664(11) 0.1626(11) -0.0006(11) 0.0181(11) 0.0276(11) C130 0.164 0.167 0.163 -0.001 0.018 0.029 _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 P1 2.4184(14) . yes Ag1 C17 2.426(5) . ? Ag1 C9 2.514(5) . ? Ag1 C1 2.520(5) . ? Ag1 C18 2.596(5) . ? Ag1 Cu1 2.7681(9) . yes Ag1 Ag3 3.1604(9) . yes Ag1 Ag2 3.1626(8) . yes Ag2 P2 2.4351(15) . yes Ag2 C9 2.436(5) . ? Ag2 C1 2.527(5) 7_556 ? Ag2 C10 2.588(5) . ? Ag2 C17 2.602(5) . ? Ag2 Cu1 2.8401(10) 7_556 yes Ag2 Ag3 3.2087(7) 7_556 yes Ag3 P3 2.4240(15) . yes Ag3 C1 2.431(5) . ? Ag3 C17 2.503(5) . ? Ag3 C9 2.530(5) 7_556 ? Ag3 C2 2.549(5) . ? Ag3 Cu1 2.7810(9) 7_556 yes Ag3 Ag2 3.2087(7) 7_556 yes Ag4 N1 2.425(5) . yes Ag4 P4 2.4653(16) . yes Ag4 P6 2.4670(15) 7_556 yes Ag4 P5 2.4763(15) . yes Cu1 C17 1.971(5) 7_556 ? Cu1 C1 1.972(6) . ? Cu1 C9 1.978(5) . ? Cu1 Ag3 2.7810(9) 7_556 yes Cu1 Ag2 2.8402(10) 7_556 yes Cu1 Cu1 2.8644(14) 7_556 yes P1 C93 1.811(6) . ? P1 C87 1.816(6) . ? P1 C99 1.829(5) . ? P2 C25 1.814(6) . ? P2 C31 1.825(6) . ? P2 C84 1.832(5) . ? P3 C43 1.815(6) . ? P3 C37 1.821(6) . ? P3 C49 1.823(5) . ? P4 C69 1.815(6) . ? P4 C75 1.817(6) . ? P4 C81 1.822(5) . ? P5 C52 1.815(5) . ? P5 C55 1.822(5) . ? P5 C61 1.826(6) . ? P6 C111 1.818(6) . ? P6 C105 1.818(6) . ? P6 C102 1.828(5) . ? P6 Ag4 2.4670(15) 7_556 yes N1 C67 1.133(8) . ? C1 C2 1.228(8) . ? C1 Ag2 2.527(5) 7_556 yes C2 C3 1.437(8) . ? C3 C4 1.388(8) . ? C3 C8 1.395(8) . ? C4 C5 1.380(9) . ? C4 H4 0.9500 . ? C5 C6 1.367(10) . ? C5 H5 0.9500 . ? C6 C7 1.389(11) . ? C6 H6 0.9500 . ? C7 C8 1.379(9) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C10 1.226(8) . ? C9 Ag3 2.530(5) 7_556 yes C10 C11 1.442(7) . ? C11 C16 1.381(8) . ? C11 C12 1.406(8) . ? C12 C13 1.385(8) . ? C12 H12 0.9500 . ? C13 C14 1.375(9) . ? C13 H13 0.9500 . ? C14 C15 1.386(8) . ? C14 H14 0.9500 . ? C15 C16 1.387(8) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.221(8) . ? C17 Cu1 1.971(5) 7_556 ? C18 C19 1.439(8) . ? C19 C20 1.392(8) . ? C19 C24 1.396(8) . ? C20 C21 1.377(8) . ? C20 H20 0.9500 . ? C21 C22 1.381(9) . ? C21 H21 0.9500 . ? C22 C23 1.371(9) . ? C22 H22 0.9500 . ? C23 C24 1.379(9) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.391(8) . ? C25 C26 1.393(8) . ? C26 C27 1.379(9) . ? C26 H26 0.9500 . ? C27 C28 1.376(10) . ? C27 H27 0.9500 . ? C28 C29 1.382(9) . ? C28 H28 0.9500 . ? C29 C30 1.382(9) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.362(8) . ? C31 C36 1.404(8) . ? C32 C33 1.390(8) . ? C32 H32 0.9500 . ? C33 C34 1.376(10) . ? C33 H33 0.9500 . ? C34 C35 1.380(10) . ? C34 H34 0.9500 . ? C35 C36 1.383(9) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.385(8) . ? C37 C42 1.389(8) . ? C38 C39 1.380(8) . ? C38 H38 0.9500 . ? C39 C40 1.376(9) . ? C39 H39 0.9500 . ? C40 C41 1.374(10) . ? C40 H40 0.9500 . ? C41 C42 1.374(9) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.390(8) . ? C43 C44 1.390(8) . ? C44 C45 1.390(8) . ? C44 H44 0.9500 . ? C45 C46 1.372(10) . ? C45 H45 0.9500 . ? C46 C47 1.382(10) . ? C46 H46 0.9500 . ? C47 C48 1.387(8) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.391(7) . ? C49 C50 1.393(7) . ? C50 C51 1.384(7) . ? C50 H50 0.9500 . ? C51 C52 1.383(7) . ? C51 H51 0.9500 . ? C52 C53 1.397(7) . ? C53 C54 1.381(7) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C60 1.388(8) . ? C55 C56 1.396(8) . ? C56 C57 1.391(8) . ? C56 H56 0.9500 . ? C57 C58 1.379(10) . ? C57 H57 0.9500 . ? C58 C59 1.374(9) . ? C58 H58 0.9500 . ? C59 C60 1.388(8) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.391(8) . ? C61 C62 1.396(8) . ? C62 C63 1.390(9) . ? C62 H62 0.9500 . ? C63 C64 1.382(10) . ? C63 H63 0.9500 . ? C64 C65 1.382(10) . ? C64 H64 0.9500 . ? C65 C66 1.384(9) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.457(9) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C70 1.387(8) . ? C69 C74 1.388(9) . ? C70 C71 1.393(9) . ? C70 H70 0.9500 . ? C71 C72 1.368(10) . ? C71 H71 0.9500 . ? C72 C73 1.388(10) . ? C72 H72 0.9500 . ? C73 C74 1.393(9) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C80 1.381(8) . ? C75 C76 1.395(8) . ? C76 C77 1.374(9) . ? C76 H76 0.9500 . ? C77 C78 1.380(10) . ? C77 H77 0.9500 . ? C78 C79 1.384(10) . ? C78 H78 0.9500 . ? C79 C80 1.382(10) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.381(8) . ? C81 C86 1.398(8) . ? C82 C83 1.384(8) . ? C82 H82 0.9500 . ? C83 C84 1.390(8) . ? C83 H83 0.9500 . ? C84 C85 1.376(8) . ? C85 C86 1.385(8) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 C88 1.381(8) . ? C87 C92 1.386(8) . ? C88 C89 1.379(9) . ? C88 H88 0.9500 . ? C89 C90 1.376(10) . ? C89 H89 0.9500 . ? C90 C91 1.372(10) . ? C90 H90 0.9500 . ? C91 C92 1.389(9) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 C98 1.388(8) . ? C93 C94 1.404(8) . ? C94 C95 1.382(8) . ? C94 H94 0.9500 . ? C95 C96 1.389(8) . ? C95 H95 0.9500 . ? C96 C97 1.373(9) . ? C96 H96 0.9500 . ? C97 C98 1.385(8) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? C99 C104 1.384(8) . ? C99 C100 1.391(7) . ? C100 C101 1.377(7) . ? C100 H100 0.9500 . ? C101 C102 1.400(7) . ? C101 H101 0.9500 . ? C102 C103 1.392(8) . ? C103 C104 1.380(8) . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? C105 C106 1.378(8) . ? C105 C110 1.397(7) . ? C106 C107 1.396(8) . ? C106 H106 0.9500 . ? C107 C108 1.364(9) . ? C107 H107 0.9500 . ? C108 C109 1.387(9) . ? C108 H108 0.9500 . ? C109 C110 1.384(8) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 C112 1.391(8) . ? C111 C116 1.394(8) . ? C112 C113 1.390(9) . ? C112 H112 0.9500 . ? C113 C114 1.385(10) . ? C113 H113 0.9500 . ? C114 C115 1.385(10) . ? C114 H114 0.9500 . ? C115 C116 1.383(9) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? P7 F4 1.558(5) . ? P7 F5 1.571(5) . ? P7 F6 1.583(6) . ? P7 F1 1.586(5) . ? P7 F2 1.603(5) . ? P7 F3 1.615(5) . ? P8 F7 1.514(6) 2_655 ? P8 F7 1.514(6) . ? P8 F8 1.528(9) . ? P8 F8 1.528(9) 2_655 ? P8 F9 1.532(8) . ? P8 F9 1.532(8) 2_655 ? N2 C117 1.131(11) . ? P9 F10 1.552(15) . ? P9 F13 1.578(15) . ? P9 F12 1.626(14) . ? P9 F15 1.632(14) . ? P9 F14 1.635(14) . ? P9 F11 1.647(14) . ? C117 C118 1.390(15) . ? C118 H11A 0.9800 . ? C118 H11B 0.9800 . ? C118 H11C 0.9800 . ? N3 C119 1.122(14) . ? C119 C120 1.388(17) . ? C120 H12A 0.9800 . ? C120 H12B 0.9800 . ? C120 H12C 0.9800 . ? N4 C121 1.120(11) . ? C121 C122 1.461(12) . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? N5 C123 1.29(2) . ? C123 C124 1.515(10) . ? C124 H12G 0.9800 . ? C124 H12H 0.9800 . ? C124 H12I 0.9800 . ? C125 C126 1.451(15) . ? C125 H12J 0.9800 . ? C125 H12K 0.9800 . ? C125 H12L 0.9800 . ? N7 C127 1.1896(3) . ? C127 C128 1.4708(4) . ? C128 H12M 0.9800 . ? C128 H12N 0.9800 . ? C128 H12O 0.9800 . ? N8 C129 1.10392(17) . ? C129 C130 1.5000 . ? C130 H13A 0.9800 . ? C130 H13B 0.9800 . ? C130 H13C 0.9800 . ? 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 P1 Ag1 C17 148.48(13) . . ? P1 Ag1 C9 108.39(12) . . ? C17 Ag1 C9 94.59(17) . . ? P1 Ag1 C1 109.96(13) . . ? C17 Ag1 C1 92.58(17) . . ? C9 Ag1 C1 85.78(17) . . ? P1 Ag1 C18 120.73(12) . . ? C17 Ag1 C18 27.87(17) . . ? C9 Ag1 C18 111.87(17) . . ? C1 Ag1 C18 114.59(16) . . ? P1 Ag1 Cu1 125.15(4) . . ? C17 Ag1 Cu1 86.37(13) . . ? C9 Ag1 Cu1 43.65(12) . . ? C1 Ag1 Cu1 43.49(13) . . ? C18 Ag1 Cu1 114.04(12) . . ? P1 Ag1 Ag3 131.28(4) . . ? C17 Ag1 Ag3 51.19(12) . . ? C9 Ag1 Ag3 111.97(12) . . ? C1 Ag1 Ag3 49.09(11) . . ? C18 Ag1 Ag3 66.42(12) . . ? Cu1 Ag1 Ag3 73.54(2) . . ? P1 Ag1 Ag2 129.71(4) . . ? C17 Ag1 Ag2 53.55(12) . . ? C9 Ag1 Ag2 49.20(12) . . ? C1 Ag1 Ag2 111.50(13) . . ? C18 Ag1 Ag2 63.16(12) . . ? Cu1 Ag1 Ag2 73.36(2) . . ? Ag3 Ag1 Ag2 97.63(3) . . ? P2 Ag2 C9 149.75(13) . . ? P2 Ag2 C1 110.54(13) . 7_556 ? C9 Ag2 C1 91.10(17) . 7_556 ? P2 Ag2 C10 121.71(13) . . ? C9 Ag2 C10 28.04(17) . . ? C1 Ag2 C10 110.41(16) 7_556 . ? P2 Ag2 C17 110.56(12) . . ? C9 Ag2 C17 92.16(17) . . ? C1 Ag2 C17 83.46(17) 7_556 . ? C10 Ag2 C17 113.68(17) . . ? P2 Ag2 Cu1 126.38(4) . 7_556 ? C9 Ag2 Cu1 83.87(12) . 7_556 ? C1 Ag2 Cu1 42.62(13) 7_556 7_556 ? C10 Ag2 Cu1 111.87(12) . 7_556 ? C17 Ag2 Cu1 42.18(12) . 7_556 ? P2 Ag2 Ag1 132.85(4) . . ? C9 Ag2 Ag1 51.39(12) . . ? C1 Ag2 Ag1 107.86(13) 7_556 . ? C10 Ag2 Ag1 65.96(12) . . ? C17 Ag2 Ag1 48.58(11) . . ? Cu1 Ag2 Ag1 70.65(2) 7_556 . ? P2 Ag2 Ag3 131.27(4) . 7_556 ? C9 Ag2 Ag3 51.04(12) . 7_556 ? C1 Ag2 Ag3 48.37(11) 7_556 7_556 ? C10 Ag2 Ag3 62.73(12) . 7_556 ? C17 Ag2 Ag3 109.14(12) . 7_556 ? Cu1 Ag2 Ag3 71.88(2) 7_556 7_556 ? Ag1 Ag2 Ag3 94.85(2) . 7_556 ? P3 Ag3 C1 150.58(14) . . ? P3 Ag3 C17 111.19(12) . . ? C1 Ag3 C17 92.88(18) . . ? P3 Ag3 C9 106.95(12) . 7_556 ? C1 Ag3 C9 91.14(17) . 7_556 ? C17 Ag3 C9 85.31(17) . 7_556 ? P3 Ag3 C2 122.43(13) . . ? C1 Ag3 C2 28.42(18) . . ? C17 Ag3 C2 112.37(17) . . ? C9 Ag3 C2 112.32(16) 7_556 . ? P3 Ag3 Cu1 125.31(4) . 7_556 ? C1 Ag3 Cu1 83.77(14) . 7_556 ? C17 Ag3 Cu1 43.41(12) . 7_556 ? C9 Ag3 Cu1 43.41(12) 7_556 7_556 ? C2 Ag3 Cu1 112.16(12) . 7_556 ? P3 Ag3 Ag1 135.72(4) . . ? C1 Ag3 Ag1 51.59(12) . . ? C17 Ag3 Ag1 49.05(12) . . ? C9 Ag3 Ag1 109.35(12) 7_556 . ? C2 Ag3 Ag1 63.82(12) . . ? Cu1 Ag3 Ag1 71.40(3) 7_556 . ? P3 Ag3 Ag2 127.63(4) . 7_556 ? C1 Ag3 Ag2 50.99(12) . 7_556 ? C17 Ag3 Ag2 111.04(12) . 7_556 ? C9 Ag3 Ag2 48.47(11) 7_556 7_556 ? C2 Ag3 Ag2 64.71(12) . 7_556 ? Cu1 Ag3 Ag2 72.46(2) 7_556 7_556 ? Ag1 Ag3 Ag2 95.680(19) . 7_556 ? N1 Ag4 P4 93.66(13) . . ? N1 Ag4 P6 104.25(14) . 7_556 ? P4 Ag4 P6 117.42(5) . 7_556 ? N1 Ag4 P5 101.76(14) . . ? P4 Ag4 P5 120.65(5) . . ? P6 Ag4 P5 113.42(5) 7_556 . ? C17 Cu1 C1 120.0(2) 7_556 . ? C17 Cu1 C9 119.4(2) 7_556 . ? C1 Cu1 C9 120.3(2) . . ? C17 Cu1 Ag1 169.39(15) 7_556 . ? C1 Cu1 Ag1 61.55(15) . . ? C9 Cu1 Ag1 61.33(15) . . ? C17 Cu1 Ag3 60.76(15) 7_556 7_556 ? C1 Cu1 Ag3 168.63(15) . 7_556 ? C9 Cu1 Ag3 61.52(15) . 7_556 ? Ag1 Cu1 Ag3 115.46(3) . 7_556 ? C17 Cu1 Ag2 62.44(15) 7_556 7_556 ? C1 Cu1 Ag2 60.17(15) . 7_556 ? C9 Cu1 Ag2 169.18(14) . 7_556 ? Ag1 Cu1 Ag2 114.66(3) . 7_556 ? Ag3 Cu1 Ag2 115.68(3) 7_556 7_556 ? C17 Cu1 Cu1 93.08(15) 7_556 7_556 ? C1 Cu1 Cu1 90.40(15) . 7_556 ? C9 Cu1 Cu1 92.04(15) . 7_556 ? Ag1 Cu1 Cu1 76.32(3) . 7_556 ? Ag3 Cu1 Cu1 78.25(3) 7_556 7_556 ? Ag2 Cu1 Cu1 77.15(3) 7_556 7_556 ? C93 P1 C87 105.2(2) . . ? C93 P1 C99 103.8(2) . . ? C87 P1 C99 102.9(3) . . ? C93 P1 Ag1 116.75(18) . . ? C87 P1 Ag1 115.68(19) . . ? C99 P1 Ag1 111.00(17) . . ? C25 P2 C31 103.9(3) . . ? C25 P2 C84 104.0(2) . . ? C31 P2 C84 101.8(3) . . ? C25 P2 Ag2 120.75(19) . . ? C31 P2 Ag2 116.56(19) . . ? C84 P2 Ag2 107.59(18) . . ? C43 P3 C37 104.9(3) . . ? C43 P3 C49 102.3(2) . . ? C37 P3 C49 103.6(2) . . ? C43 P3 Ag3 118.28(18) . . ? C37 P3 Ag3 115.88(17) . . ? C49 P3 Ag3 110.10(17) . . ? C69 P4 C75 106.9(3) . . ? C69 P4 C81 103.1(3) . . ? C75 P4 C81 103.6(3) . . ? C69 P4 Ag4 113.52(19) . . ? C75 P4 Ag4 112.83(19) . . ? C81 P4 Ag4 115.83(19) . . ? C52 P5 C55 104.8(3) . . ? C52 P5 C61 102.3(2) . . ? C55 P5 C61 107.1(2) . . ? C52 P5 Ag4 113.73(17) . . ? C55 P5 Ag4 113.20(18) . . ? C61 P5 Ag4 114.67(18) . . ? C111 P6 C105 104.2(3) . . ? C111 P6 C102 104.0(2) . . ? C105 P6 C102 104.4(3) . . ? C111 P6 Ag4 117.49(19) . 7_556 ? C105 P6 Ag4 111.47(18) . 7_556 ? C102 P6 Ag4 113.99(18) . 7_556 ? C67 N1 Ag4 144.2(5) . . ? C2 C1 Cu1 170.7(4) . . ? C2 C1 Ag3 81.2(3) . . ? Cu1 C1 Ag3 107.6(2) . . ? C2 C1 Ag1 104.2(4) . . ? Cu1 C1 Ag1 74.97(18) . . ? Ag3 C1 Ag1 79.32(15) . . ? C2 C1 Ag2 108.0(4) . 7_556 ? Cu1 C1 Ag2 77.20(18) . 7_556 ? Ag3 C1 Ag2 80.64(15) . 7_556 ? Ag1 C1 Ag2 138.6(2) . 7_556 ? C1 C2 C3 168.2(5) . . ? C1 C2 Ag3 70.4(3) . . ? C3 C2 Ag3 121.2(4) . . ? C4 C3 C8 118.8(5) . . ? C4 C3 C2 122.8(5) . . ? C8 C3 C2 118.3(5) . . ? C5 C4 C3 120.5(6) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C6 C5 C4 120.2(6) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C7 120.4(6) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C8 C7 C6 119.6(6) . . ? C8 C7 H7 120.2 . . ? C6 C7 H7 120.2 . . ? C7 C8 C3 120.5(6) . . ? C7 C8 H8 119.8 . . ? C3 C8 H8 119.8 . . ? C10 C9 Cu1 169.5(4) . . ? C10 C9 Ag2 82.9(3) . . ? Cu1 C9 Ag2 106.9(2) . . ? C10 C9 Ag1 111.0(4) . . ? Cu1 C9 Ag1 75.02(17) . . ? Ag2 C9 Ag1 79.41(15) . . ? C10 C9 Ag3 103.8(4) . 7_556 ? Cu1 C9 Ag3 75.07(16) . 7_556 ? Ag2 C9 Ag3 80.49(15) . 7_556 ? Ag1 C9 Ag3 136.9(2) . 7_556 ? C9 C10 C11 170.1(6) . . ? C9 C10 Ag2 69.0(3) . . ? C11 C10 Ag2 119.7(4) . . ? C16 C11 C12 119.3(5) . . ? C16 C11 C10 122.1(5) . . ? C12 C11 C10 118.4(5) . . ? C13 C12 C11 119.7(5) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C14 C13 C12 120.6(6) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C15 119.6(5) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C14 C15 C16 120.4(6) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C11 C16 C15 120.2(5) . . ? C11 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C18 C17 Cu1 169.1(5) . 7_556 ? C18 C17 Ag1 83.9(4) . . ? Cu1 C17 Ag1 104.2(2) 7_556 . ? C18 C17 Ag3 113.2(4) . . ? Cu1 C17 Ag3 75.84(17) 7_556 . ? Ag1 C17 Ag3 79.76(16) . . ? C18 C17 Ag2 99.7(4) . . ? Cu1 C17 Ag2 75.38(16) 7_556 . ? Ag1 C17 Ag2 77.87(14) . . ? Ag3 C17 Ag2 137.6(2) . . ? C17 C18 C19 171.8(6) . . ? C17 C18 Ag1 68.3(3) . . ? C19 C18 Ag1 119.6(4) . . ? C20 C19 C24 118.3(5) . . ? C20 C19 C18 120.4(5) . . ? C24 C19 C18 121.2(5) . . ? C21 C20 C19 120.8(5) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C20 C21 C22 120.0(6) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 120.0(6) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 120.4(6) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C23 C24 C19 120.4(6) . . ? C23 C24 H24 119.8 . . ? C19 C24 H24 119.8 . . ? C30 C25 C26 118.6(5) . . ? C30 C25 P2 118.7(4) . . ? C26 C25 P2 122.7(4) . . ? C27 C26 C25 120.0(6) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 121.2(6) . . ? C28 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C27 C28 C29 119.2(6) . . ? C27 C28 H28 120.4 . . ? C29 C28 H28 120.4 . . ? C28 C29 C30 120.3(6) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C29 C30 C25 120.7(6) . . ? C29 C30 H30 119.6 . . ? C25 C30 H30 119.6 . . ? C32 C31 C36 119.7(5) . . ? C32 C31 P2 118.2(4) . . ? C36 C31 P2 121.7(5) . . ? C31 C32 C33 120.5(6) . . ? C31 C32 H32 119.8 . . ? C33 C32 H32 119.8 . . ? C34 C33 C32 120.2(6) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 119.7(6) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C34 C35 C36 120.5(6) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C35 C36 C31 119.4(6) . . ? C35 C36 H36 120.3 . . ? C31 C36 H36 120.3 . . ? C38 C37 C42 118.6(5) . . ? C38 C37 P3 123.2(4) . . ? C42 C37 P3 118.2(4) . . ? C39 C38 C37 120.6(6) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C40 C39 C38 120.2(6) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C41 C40 C39 119.5(6) . . ? C41 C40 H40 120.2 . . ? C39 C40 H40 120.2 . . ? C42 C41 C40 120.6(6) . . ? C42 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? C41 C42 C37 120.4(6) . . ? C41 C42 H42 119.8 . . ? C37 C42 H42 119.8 . . ? C48 C43 C44 119.7(5) . . ? C48 C43 P3 117.3(4) . . ? C44 C43 P3 122.9(4) . . ? C45 C44 C43 119.4(6) . . ? C45 C44 H44 120.3 . . ? C43 C44 H44 120.3 . . ? C46 C45 C44 120.7(6) . . ? C46 C45 H45 119.6 . . ? C44 C45 H45 119.6 . . ? C45 C46 C47 120.2(6) . . ? C45 C46 H46 119.9 . . ? C47 C46 H46 119.9 . . ? C46 C47 C48 119.8(6) . . ? C46 C47 H47 120.1 . . ? C48 C47 H47 120.1 . . ? C47 C48 C43 120.2(6) . . ? C47 C48 H48 119.9 . . ? C43 C48 H48 119.9 . . ? C54 C49 C50 119.1(5) . . ? C54 C49 P3 122.2(4) . . ? C50 C49 P3 118.8(4) . . ? C51 C50 C49 119.7(5) . . ? C51 C50 H50 120.1 . . ? C49 C50 H50 120.1 . . ? C52 C51 C50 121.4(5) . . ? C52 C51 H51 119.3 . . ? C50 C51 H51 119.3 . . ? C51 C52 C53 118.8(5) . . ? C51 C52 P5 119.9(4) . . ? C53 C52 P5 121.3(4) . . ? C54 C53 C52 120.0(5) . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C49 120.9(5) . . ? C53 C54 H54 119.5 . . ? C49 C54 H54 119.5 . . ? C60 C55 C56 118.7(5) . . ? C60 C55 P5 122.9(4) . . ? C56 C55 P5 118.2(4) . . ? C57 C56 C55 120.6(6) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C58 C57 C56 119.4(6) . . ? C58 C57 H57 120.3 . . ? C56 C57 H57 120.3 . . ? C59 C58 C57 120.7(6) . . ? C59 C58 H58 119.7 . . ? C57 C58 H58 119.7 . . ? C58 C59 C60 120.0(6) . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C55 C60 C59 120.6(6) . . ? C55 C60 H60 119.7 . . ? C59 C60 H60 119.7 . . ? C66 C61 C62 118.7(5) . . ? C66 C61 P5 118.8(4) . . ? C62 C61 P5 122.0(4) . . ? C63 C62 C61 120.3(6) . . ? C63 C62 H62 119.9 . . ? C61 C62 H62 119.9 . . ? C64 C63 C62 120.3(6) . . ? C64 C63 H63 119.9 . . ? C62 C63 H63 119.9 . . ? C65 C64 C63 119.7(6) . . ? C65 C64 H64 120.2 . . ? C63 C64 H64 120.2 . . ? C64 C65 C66 120.4(6) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C65 C66 C61 120.6(6) . . ? C65 C66 H66 119.7 . . ? C61 C66 H66 119.7 . . ? N1 C67 C68 178.6(9) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C70 C69 C74 119.1(5) . . ? C70 C69 P4 123.9(5) . . ? C74 C69 P4 116.9(4) . . ? C69 C70 C71 120.0(6) . . ? C69 C70 H70 120.0 . . ? C71 C70 H70 120.0 . . ? C72 C71 C70 120.3(6) . . ? C72 C71 H71 119.8 . . ? C70 C71 H71 119.8 . . ? C71 C72 C73 120.7(6) . . ? C71 C72 H72 119.7 . . ? C73 C72 H72 119.7 . . ? C72 C73 C74 118.8(7) . . ? C72 C73 H73 120.6 . . ? C74 C73 H73 120.6 . . ? C69 C74 C73 121.0(6) . . ? C69 C74 H74 119.5 . . ? C73 C74 H74 119.5 . . ? C80 C75 C76 118.9(6) . . ? C80 C75 P4 120.3(5) . . ? C76 C75 P4 120.3(4) . . ? C77 C76 C75 120.3(6) . . ? C77 C76 H76 119.9 . . ? C75 C76 H76 119.9 . . ? C76 C77 C78 120.7(6) . . ? C76 C77 H77 119.7 . . ? C78 C77 H77 119.7 . . ? C77 C78 C79 119.3(6) . . ? C77 C78 H78 120.3 . . ? C79 C78 H78 120.3 . . ? C80 C79 C78 120.2(6) . . ? C80 C79 H79 119.9 . . ? C78 C79 H79 119.9 . . ? C75 C80 C79 120.6(6) . . ? C75 C80 H80 119.7 . . ? C79 C80 H80 119.7 . . ? C82 C81 C86 118.9(5) . . ? C82 C81 P4 120.5(4) . . ? C86 C81 P4 120.6(4) . . ? C81 C82 C83 120.9(5) . . ? C81 C82 H82 119.6 . . ? C83 C82 H82 119.6 . . ? C82 C83 C84 120.0(5) . . ? C82 C83 H83 120.0 . . ? C84 C83 H83 120.0 . . ? C85 C84 C83 119.4(5) . . ? C85 C84 P2 121.6(4) . . ? C83 C84 P2 118.9(4) . . ? C84 C85 C86 120.8(5) . . ? C84 C85 H85 119.6 . . ? C86 C85 H85 119.6 . . ? C85 C86 C81 120.0(5) . . ? C85 C86 H86 120.0 . . ? C81 C86 H86 120.0 . . ? C88 C87 C92 119.0(6) . . ? C88 C87 P1 119.1(5) . . ? C92 C87 P1 121.9(4) . . ? C89 C88 C87 120.5(6) . . ? C89 C88 H88 119.8 . . ? C87 C88 H88 119.8 . . ? C90 C89 C88 120.2(6) . . ? C90 C89 H89 119.9 . . ? C88 C89 H89 119.9 . . ? C91 C90 C89 120.2(6) . . ? C91 C90 H90 119.9 . . ? C89 C90 H90 119.9 . . ? C90 C91 C92 119.6(6) . . ? C90 C91 H91 120.2 . . ? C92 C91 H91 120.2 . . ? C87 C92 C91 120.5(6) . . ? C87 C92 H92 119.7 . . ? C91 C92 H92 119.7 . . ? C98 C93 C94 119.3(5) . . ? C98 C93 P1 123.7(4) . . ? C94 C93 P1 117.0(4) . . ? C95 C94 C93 120.4(5) . . ? C95 C94 H94 119.8 . . ? C93 C94 H94 119.8 . . ? C94 C95 C96 119.6(5) . . ? C94 C95 H95 120.2 . . ? C96 C95 H95 120.2 . . ? C97 C96 C95 120.1(5) . . ? C97 C96 H96 120.0 . . ? C95 C96 H96 120.0 . . ? C96 C97 C98 121.0(5) . . ? C96 C97 H97 119.5 . . ? C98 C97 H97 119.5 . . ? C97 C98 C93 119.6(5) . . ? C97 C98 H98 120.2 . . ? C93 C98 H98 120.2 . . ? C104 C99 C100 119.2(5) . . ? C104 C99 P1 122.6(4) . . ? C100 C99 P1 118.2(4) . . ? C101 C100 C99 120.4(5) . . ? C101 C100 H100 119.8 . . ? C99 C100 H100 119.8 . . ? C100 C101 C102 120.7(5) . . ? C100 C101 H101 119.6 . . ? C102 C101 H101 119.6 . . ? C103 C102 C101 118.2(5) . . ? C103 C102 P6 122.9(4) . . ? C101 C102 P6 118.9(4) . . ? C104 C103 C102 121.0(5) . . ? C104 C103 H103 119.5 . . ? C102 C103 H103 119.5 . . ? C103 C104 C99 120.4(5) . . ? C103 C104 H104 119.8 . . ? C99 C104 H104 119.8 . . ? C106 C105 C110 118.9(5) . . ? C106 C105 P6 123.8(4) . . ? C110 C105 P6 116.9(4) . . ? C105 C106 C107 120.3(5) . . ? C105 C106 H106 119.8 . . ? C107 C106 H106 119.8 . . ? C108 C107 C106 120.5(6) . . ? C108 C107 H107 119.8 . . ? C106 C107 H107 119.8 . . ? C107 C108 C109 119.9(6) . . ? C107 C108 H108 120.0 . . ? C109 C108 H108 120.0 . . ? C110 C109 C108 119.9(5) . . ? C110 C109 H109 120.0 . . ? C108 C109 H109 120.0 . . ? C109 C110 C105 120.5(5) . . ? C109 C110 H110 119.8 . . ? C105 C110 H110 119.8 . . ? C112 C111 C116 119.6(5) . . ? C112 C111 P6 117.9(4) . . ? C116 C111 P6 122.5(4) . . ? C113 C112 C111 119.7(6) . . ? C113 C112 H112 120.1 . . ? C111 C112 H112 120.1 . . ? C114 C113 C112 120.6(7) . . ? C114 C113 H113 119.7 . . ? C112 C113 H113 119.7 . . ? C115 C114 C113 119.4(6) . . ? C115 C114 H114 120.3 . . ? C113 C114 H114 120.3 . . ? C116 C115 C114 120.5(6) . . ? C116 C115 H115 119.7 . . ? C114 C115 H115 119.7 . . ? C115 C116 C111 120.0(6) . . ? C115 C116 H116 120.0 . . ? C111 C116 H116 120.0 . . ? F4 P7 F5 89.9(3) . . ? F4 P7 F6 91.5(3) . . ? F5 P7 F6 88.2(4) . . ? F4 P7 F1 179.3(3) . . ? F5 P7 F1 90.6(3) . . ? F6 P7 F1 88.9(3) . . ? F4 P7 F2 90.5(3) . . ? F5 P7 F2 178.8(4) . . ? F6 P7 F2 90.8(3) . . ? F1 P7 F2 89.0(3) . . ? F4 P7 F3 90.6(3) . . ? F5 P7 F3 91.6(3) . . ? F6 P7 F3 177.9(3) . . ? F1 P7 F3 89.0(3) . . ? F2 P7 F3 89.5(3) . . ? F7 P8 F7 92.0(6) 2_655 . ? F7 P8 F8 178.8(4) 2_655 . ? F7 P8 F8 88.8(3) . . ? F7 P8 F8 88.8(3) 2_655 2_655 ? F7 P8 F8 178.8(4) . 2_655 ? F8 P8 F8 90.5(6) . 2_655 ? F7 P8 F9 87.9(3) 2_655 . ? F7 P8 F9 93.3(4) . . ? F8 P8 F9 91.1(4) . . ? F8 P8 F9 87.7(4) 2_655 . ? F7 P8 F9 93.3(4) 2_655 2_655 ? F7 P8 F9 87.9(3) . 2_655 ? F8 P8 F9 87.7(4) . 2_655 ? F8 P8 F9 91.1(4) 2_655 2_655 ? F9 P8 F9 178.2(7) . 2_655 ? F10 P9 F13 178.1(9) . . ? F10 P9 F12 92.2(7) . . ? F13 P9 F12 89.6(6) . . ? F10 P9 F15 89.2(6) . . ? F13 P9 F15 89.0(7) . . ? F12 P9 F15 177.7(8) . . ? F10 P9 F14 90.1(7) . . ? F13 P9 F14 90.2(6) . . ? F12 P9 F14 88.7(7) . . ? F15 P9 F14 89.4(6) . . ? F10 P9 F11 89.1(6) . . ? F13 P9 F11 90.5(7) . . ? F12 P9 F11 90.4(6) . . ? F15 P9 F11 91.5(7) . . ? F14 P9 F11 178.8(8) . . ? N2 C117 C118 174.5(15) . . ? C117 C118 H11A 109.5 . . ? C117 C118 H11B 109.5 . . ? H11A C118 H11B 109.5 . . ? C117 C118 H11C 109.5 . . ? H11A C118 H11C 109.5 . . ? H11B C118 H11C 109.5 . . ? N3 C119 C120 179.1(15) . . ? C119 C120 H12A 109.5 . . ? C119 C120 H12B 109.5 . . ? H12A C120 H12B 109.5 . . ? C119 C120 H12C 109.5 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? N4 C121 C122 179.0(14) . . ? C121 C122 H12D 109.5 . . ? C121 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C121 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? N5 C123 C124 167(2) . . ? C123 C124 H12G 109.5 . . ? C123 C124 H12H 109.5 . . ? H12G C124 H12H 109.5 . . ? C123 C124 H12I 109.5 . . ? H12G C124 H12I 109.5 . . ? H12H C124 H12I 109.5 . . ? C126 C125 H12J 109.5 . . ? C126 C125 H12K 109.5 . . ? H12J C125 H12K 109.5 . . ? C126 C125 H12L 109.5 . . ? H12J C125 H12L 109.5 . . ? H12K C125 H12L 109.5 . . ? N7 C127 C128 165.398(5) . . ? N8 C129 C130 174.9 . . ? C129 C130 H13A 109.5 . . ? C129 C130 H13B 109.5 . . ? H13A C130 H13B 109.5 . . ? C129 C130 H13C 109.5 . . ? H13A C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 3.020 _refine_diff_density_min -2.082 _refine_diff_density_rms 0.163 #===END data_3 _database_code_depnum_ccdc_archive 'CCDC 750365' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C244 H212 N8 P12 Ag4 Cu), 4(P F6), 5(C2 H3 N), 3(C H2 Cl2)' _chemical_formula_sum 'C257 H233 Ag8 Cl6 Cu2 F24 N13 P16' _chemical_formula_weight 5657.82 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' 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' Cl Cl 0.1484 0.1585 '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' Cu Cu 0.3201 1.2651 '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 17.4900(2) _cell_length_b 18.5715(3) _cell_length_c 20.4761(4) _cell_angle_alpha 81.9800(10) _cell_angle_beta 87.162(9) _cell_angle_gamma 78.3190(10) _cell_volume 6447.96(18) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 26532 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2858 _exptl_absorpt_coefficient_mu 0.987 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7932 _exptl_absorpt_correction_T_max 0.8857 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _publ_section_exptl_refinement ; The crystal under investigation was a weakly diffracting block. Two of the PF~6~ anions in the asymmetric unit were disordered over two sites with occupancy ratios 0.51/0.49 and 0.50/0.50. Furthermore, the P---F and F...F distances in one of the PF~6~ anions were set to be equal. All three NMe~2~ groups in the asymmetric unit were also disordered. All C---N distances were constrained to be similar, but otherwise no disorder model was used for these groups in the final refinement. One of the CH~2~Cl~2~ solvent molecus was disordered over two sites with equal occupancies. Additional disorder was found in some phenyl rings. However, no disorder model was used for these groups in the final refinement. A series of displacement restraints were applied to the disordered moieties so that their U~ij~ components approximate to isotropic behavior. One CH~2~Cl~2~ and one CH~3~CN solvent molecules were heavily disordered and partially lost. The final structural model was refined without these solvent molecules. The contribution of the missing solvent molecules to the calculated structure factors was taken into account using SQUEEZE routine implemented in PLATON program (Spek, 2003). The missing solvent molecules were taken into account in the cell content. Hydrogen atoms were positioned geometrically and constrained to ride on their parent atoms, with C---H = 0.95-0.99 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 0.06 \%A from atom CL2B and the deepest hole is located 0.10 \%A from atom CL1B. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 116760 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 25.15 _reflns_number_total 23031 _reflns_number_gt 19113 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2008)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2c (Brandenburg, 2009)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0772P)^2^+53.9596P] 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 23031 _refine_ls_number_parameters 1461 _refine_ls_number_restraints 265 _refine_ls_R_factor_all 0.0817 _refine_ls_R_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.1839 _refine_ls_wR_factor_gt 0.1765 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.000 _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 0.04058(3) 0.13780(3) 0.01215(2) 0.02777(13) Uani 1 1 d . . . Ag2 Ag -0.09014(3) 0.07154(3) 0.10183(2) 0.02924(13) Uani 1 1 d . . . Ag3 Ag 0.16002(3) -0.01055(3) 0.01275(2) 0.02817(13) Uani 1 1 d . . . Ag4 Ag 0.12620(3) -0.27654(3) 0.36929(2) 0.02549(13) Uani 1 1 d . . . Cu1 Cu -0.01908(4) 0.04639(4) -0.06159(4) 0.02283(17) Uani 1 1 d . . . P1 P 0.06027(11) 0.26134(9) -0.03242(8) 0.0268(4) Uani 1 1 d . . . P2 P -0.13370(10) 0.08761(9) 0.21438(8) 0.0282(4) Uani 1 1 d . . . P3 P 0.09257(10) -0.15453(9) 0.41193(8) 0.0265(4) Uani 1 1 d . . . P4 P 0.00739(10) -0.32300(9) 0.34504(8) 0.0243(3) Uani 1 1 d . . . P5 P 0.24713(10) -0.31369(9) 0.30398(9) 0.0295(4) Uani 1 1 d . . . P6 P 0.28350(10) -0.05512(9) 0.06675(8) 0.0266(4) Uani 1 1 d . . . P7 P 0.3831(2) 0.3359(2) 0.4324(2) 0.0443(10) Uani 0.50 1 d PD . . F1 F 0.4730(5) 0.3095(5) 0.4504(5) 0.0635(12) Uani 0.50 1 d PD . . F2 F 0.3738(5) 0.2517(5) 0.4419(5) 0.0635(12) Uani 0.50 1 d PD . . F3 F 0.2953(5) 0.3605(5) 0.4152(5) 0.0635(12) Uani 0.50 1 d PD . . F4 F 0.3943(5) 0.4195(5) 0.4231(5) 0.0635(12) Uani 0.50 1 d PD . . F5 F 0.3598(5) 0.3400(5) 0.5085(5) 0.0635(12) Uani 0.50 1 d PD . . F6 F 0.4061(5) 0.3303(5) 0.3566(5) 0.0635(12) Uani 0.50 1 d PD . . P8 P -0.26865(14) 0.54759(14) 0.27561(15) 0.0602(7) Uani 1 1 d D . . F7 F -0.3236(6) 0.5576(7) 0.3414(6) 0.095(3) Uani 0.511(11) 1 d PD A 1 F8 F -0.2421(6) 0.6227(7) 0.2820(7) 0.095(3) Uani 0.511(11) 1 d PD A 1 F9 F -0.2186(6) 0.5382(7) 0.2088(6) 0.095(3) Uani 0.511(11) 1 d PD A 1 F10 F -0.2994(6) 0.4730(6) 0.2704(7) 0.095(3) Uani 0.511(11) 1 d PD A 1 F11 F -0.1982(6) 0.5013(7) 0.3181(6) 0.095(3) Uani 0.511(11) 1 d PD A 1 F12 F -0.3417(6) 0.5930(7) 0.2333(6) 0.095(3) Uani 0.511(11) 1 d PD A 1 F7B F -0.3489(7) 0.5675(7) 0.3102(7) 0.093(3) Uani 0.489(11) 1 d PD A 2 F8B F -0.2344(8) 0.5999(7) 0.3243(8) 0.093(3) Uani 0.489(11) 1 d PD A 2 F9B F -0.1795(7) 0.5295(7) 0.2461(7) 0.093(3) Uani 0.489(11) 1 d PD A 2 F10B F -0.2931(8) 0.4931(7) 0.2333(7) 0.093(3) Uani 0.489(11) 1 d PD A 2 F11B F -0.2415(8) 0.4792(6) 0.3325(6) 0.093(3) Uani 0.489(11) 1 d PD A 2 F12B F -0.2763(9) 0.6205(7) 0.2245(7) 0.093(3) Uani 0.489(11) 1 d PD A 2 P9 P 0.4625(3) 0.0776(3) 0.5338(3) 0.0669(14) Uani 0.50 1 d PD B 3 F13 F 0.3910(6) 0.1092(7) 0.5776(6) 0.0998(19) Uani 0.50 1 d PD B 3 F14 F 0.4898(7) 0.1516(6) 0.5279(7) 0.0998(19) Uani 0.50 1 d PD B 3 F15 F 0.5333(6) 0.0445(7) 0.4909(6) 0.0998(19) Uani 0.50 1 d PD . 3 F16 F 0.4353(7) 0.0007(6) 0.5430(7) 0.0998(19) Uani 0.50 1 d PD . 3 F17 F 0.5110(7) 0.0533(7) 0.5993(6) 0.0998(19) Uani 0.50 1 d PD B 3 F18 F 0.4113(7) 0.1036(7) 0.4711(6) 0.0998(19) Uani 0.50 1 d PD B 3 N1 N 0.4054(4) 0.1834(5) -0.2306(4) 0.060(2) Uani 1 1 d DU . . N2 N -0.3450(6) 0.4391(4) 0.0401(4) 0.076(3) Uani 1 1 d DU . . N3 N 0.2338(4) 0.2010(4) 0.3088(3) 0.0473(17) Uani 1 1 d . . . N4 N 0.1689(4) -0.3709(4) 0.4647(3) 0.0452(16) Uani 1 1 d . . . N5 N 0.0968(6) 0.4005(4) 0.1708(4) 0.063(2) Uani 1 1 d . . . C1 C 0.0896(4) 0.0585(3) -0.0806(3) 0.0261(14) Uani 1 1 d . . . C2 C 0.1553(4) 0.0704(3) -0.0980(3) 0.0259(14) Uani 1 1 d . . . C3 C 0.2222(4) 0.0958(4) -0.1302(3) 0.0284(14) Uani 1 1 d . . . C4 C 0.2099(4) 0.1445(4) -0.1891(3) 0.0321(15) Uani 1 1 d . . . H4 H 0.1590 0.1579 -0.2068 0.038 Uiso 1 1 calc R . . C5 C 0.2695(5) 0.1730(5) -0.2216(4) 0.0423(18) Uani 1 1 d . . . H5 H 0.2592 0.2063 -0.2613 0.051 Uiso 1 1 calc R . . C6 C 0.3461(4) 0.1537(4) -0.1973(4) 0.0392(17) Uani 1 1 d . . . C7 C 0.3927(6) 0.2247(6) -0.2956(5) 0.069(3) Uani 1 1 d DU . . H7A H 0.4425 0.2345 -0.3150 0.104 Uiso 1 1 calc R . . H7B H 0.3564 0.2718 -0.2923 0.104 Uiso 1 1 calc R . . H7C H 0.3704 0.1958 -0.3236 0.104 Uiso 1 1 calc R . . C8 C 0.4811(7) 0.1669(9) -0.2076(7) 0.100(4) Uani 1 1 d DU . . H8A H 0.4807 0.1788 -0.1624 0.150 Uiso 1 1 calc R . . H8B H 0.5134 0.1962 -0.2361 0.150 Uiso 1 1 calc R . . H8C H 0.5026 0.1139 -0.2080 0.150 Uiso 1 1 calc R . . C9 C 0.3574(4) 0.1061(4) -0.1371(4) 0.0371(17) Uani 1 1 d . . . H9 H 0.4076 0.0932 -0.1181 0.045 Uiso 1 1 calc R . . C10 C 0.2963(4) 0.0781(4) -0.1056(4) 0.0365(16) Uani 1 1 d . . . H10 H 0.3057 0.0455 -0.0655 0.044 Uiso 1 1 calc R . . C11 C -0.0930(4) 0.1187(4) -0.0154(3) 0.0284(14) Uani 1 1 d . . . C12 C -0.1395(4) 0.1708(4) 0.0048(3) 0.0272(14) Uani 1 1 d . . . C13 C -0.1950(4) 0.2374(4) 0.0148(4) 0.0299(15) Uani 1 1 d . . . C14 C -0.2207(4) 0.2881(4) -0.0399(4) 0.0368(17) Uani 1 1 d . . . H14 H -0.2034 0.2776 -0.0829 0.044 Uiso 1 1 calc R . . C15 C -0.2714(5) 0.3541(4) -0.0317(5) 0.051(2) Uani 1 1 d . . . H15 H -0.2887 0.3883 -0.0695 0.061 Uiso 1 1 calc R . . C16 C -0.2982(5) 0.3716(4) 0.0321(5) 0.050(2) Uani 1 1 d . . . C17 C -0.3583(9) 0.4953(6) -0.0176(7) 0.103(4) Uani 1 1 d DU . . H17A H -0.3082 0.5065 -0.0350 0.155 Uiso 1 1 calc R . . H17B H -0.3919 0.5404 -0.0051 0.155 Uiso 1 1 calc R . . H17C H -0.3837 0.4766 -0.0515 0.155 Uiso 1 1 calc R . . C18 C -0.3537(8) 0.4637(7) 0.1041(5) 0.089(4) Uani 1 1 d DU . . H18A H -0.3886 0.5125 0.1013 0.134 Uiso 1 1 calc R . . H18B H -0.3025 0.4673 0.1192 0.134 Uiso 1 1 calc R . . H18C H -0.3760 0.4281 0.1353 0.134 Uiso 1 1 calc R . . C19 C -0.2758(4) 0.3188(4) 0.0860(4) 0.0427(19) Uani 1 1 d . . . H19 H -0.2957 0.3273 0.1288 0.051 Uiso 1 1 calc R . . C20 C -0.2239(5) 0.2533(4) 0.0772(4) 0.0410(18) Uani 1 1 d . . . H20 H -0.2076 0.2182 0.1147 0.049 Uiso 1 1 calc R . . C21 C 0.0568(4) 0.0334(4) 0.0977(3) 0.0268(14) Uani 1 1 d . . . C22 C 0.0831(4) 0.0732(3) 0.1300(3) 0.0275(14) Uani 1 1 d . . . C23 C 0.1184(4) 0.1083(4) 0.1760(3) 0.0275(14) Uani 1 1 d . . . C24 C 0.1497(4) 0.0657(4) 0.2341(3) 0.0285(14) Uani 1 1 d . . . H24 H 0.1451 0.0152 0.2434 0.034 Uiso 1 1 calc R . . C25 C 0.1873(4) 0.0966(4) 0.2782(3) 0.0317(15) Uani 1 1 d . . . H25 H 0.2079 0.0668 0.3174 0.038 Uiso 1 1 calc R . . C26 C 0.1954(4) 0.1713(4) 0.2658(3) 0.0335(16) Uani 1 1 d . . . C27 C 0.2840(5) 0.1533(5) 0.3585(4) 0.050(2) Uani 1 1 d . . . H27A H 0.2518 0.1334 0.3944 0.075 Uiso 1 1 calc R . . H27B H 0.3175 0.1821 0.3762 0.075 Uiso 1 1 calc R . . H27C H 0.3166 0.1123 0.3386 0.075 Uiso 1 1 calc R . . C28 C 0.2444(6) 0.2770(5) 0.2923(5) 0.059(2) Uani 1 1 d . . . H28A H 0.2745 0.2817 0.2508 0.089 Uiso 1 1 calc R . . H28B H 0.2727 0.2903 0.3276 0.089 Uiso 1 1 calc R . . H28C H 0.1933 0.3103 0.2874 0.089 Uiso 1 1 calc R . . C29 C 0.1606(4) 0.2139(4) 0.2092(4) 0.0352(16) Uani 1 1 d . . . H29 H 0.1620 0.2652 0.2009 0.042 Uiso 1 1 calc R . . C30 C 0.1243(4) 0.1828(4) 0.1656(3) 0.0314(15) Uani 1 1 d . . . H30 H 0.1025 0.2130 0.1271 0.038 Uiso 1 1 calc R . . C31 C 0.1536(4) 0.2846(4) -0.0171(3) 0.0289(14) Uani 1 1 d . . . C32 C 0.2223(4) 0.2524(4) -0.0490(4) 0.0368(17) Uani 1 1 d . . . H32 H 0.2197 0.2199 -0.0803 0.044 Uiso 1 1 calc R . . C33 C 0.2925(5) 0.2671(4) -0.0355(4) 0.0435(19) Uani 1 1 d . . . H33 H 0.3383 0.2453 -0.0580 0.052 Uiso 1 1 calc R . . C34 C 0.2977(5) 0.3140(5) 0.0111(4) 0.049(2) Uani 1 1 d . . . H34 H 0.3466 0.3248 0.0201 0.059 Uiso 1 1 calc R . . C35 C 0.2299(5) 0.3447(4) 0.0442(4) 0.0440(19) Uani 1 1 d . . . H35 H 0.2329 0.3756 0.0769 0.053 Uiso 1 1 calc R . . C36 C 0.1590(4) 0.3307(4) 0.0302(4) 0.0340(16) Uani 1 1 d . . . H36 H 0.1132 0.3525 0.0527 0.041 Uiso 1 1 calc R . . C37 C 0.0499(4) 0.2764(3) -0.1223(3) 0.0259(14) Uani 1 1 d . . . C38 C 0.0975(4) 0.3145(3) -0.1666(3) 0.0273(14) Uani 1 1 d . . . H38 H 0.1399 0.3316 -0.1508 0.033 Uiso 1 1 calc R . . C39 C 0.0817(4) 0.3268(4) -0.2339(3) 0.0278(14) Uani 1 1 d . . . H39 H 0.1140 0.3513 -0.2642 0.033 Uiso 1 1 calc R . . C40 C 0.0191(4) 0.3033(3) -0.2566(3) 0.0234(13) Uani 1 1 d . . . H40 H 0.0082 0.3127 -0.3023 0.028 Uiso 1 1 calc R . . C41 C -0.0276(4) 0.2664(3) -0.2137(3) 0.0272(14) Uani 1 1 d . . . H41 H -0.0707 0.2508 -0.2300 0.033 Uiso 1 1 calc R . . C42 C -0.0121(4) 0.2516(4) -0.1459(3) 0.0277(14) Uani 1 1 d . . . H42 H -0.0436 0.2250 -0.1165 0.033 Uiso 1 1 calc R . . C43 C -0.0119(4) 0.3376(4) -0.0058(3) 0.0294(14) Uani 1 1 d . . . C44 C -0.0279(5) 0.4075(4) -0.0439(4) 0.046(2) Uani 1 1 d . . . H44 H -0.0015 0.4152 -0.0852 0.055 Uiso 1 1 calc R . . C45 C -0.0811(6) 0.4650(4) -0.0226(4) 0.052(2) Uani 1 1 d . . . H45 H -0.0912 0.5119 -0.0494 0.063 Uiso 1 1 calc R . . C46 C -0.1196(5) 0.4555(4) 0.0369(4) 0.0386(17) Uani 1 1 d . . . H46 H -0.1556 0.4957 0.0518 0.046 Uiso 1 1 calc R . . C47 C -0.1057(5) 0.3867(4) 0.0750(4) 0.0395(17) Uani 1 1 d . . . H47 H -0.1323 0.3795 0.1162 0.047 Uiso 1 1 calc R . . C48 C -0.0527(5) 0.3282(4) 0.0529(3) 0.0344(16) Uani 1 1 d . . . H48 H -0.0445 0.2808 0.0788 0.041 Uiso 1 1 calc R . . C49 C -0.1388(4) 0.1795(4) 0.2370(3) 0.0321(16) Uani 1 1 d . . . C50 C -0.0739(5) 0.2118(4) 0.2236(3) 0.0351(16) Uani 1 1 d . . . H50 H -0.0273 0.1834 0.2073 0.042 Uiso 1 1 calc R . . C51 C -0.0753(6) 0.2851(4) 0.2335(4) 0.049(2) Uani 1 1 d . . . H51 H -0.0302 0.3064 0.2250 0.058 Uiso 1 1 calc R . . C52 C -0.1463(6) 0.3266(4) 0.2564(4) 0.051(2) Uani 1 1 d . . . H52 H -0.1496 0.3769 0.2626 0.062 Uiso 1 1 calc R . . C53 C -0.2103(6) 0.2939(5) 0.2699(5) 0.055(2) Uani 1 1 d . . . H53 H -0.2574 0.3218 0.2858 0.066 Uiso 1 1 calc R . . C54 C -0.2070(5) 0.2218(5) 0.2605(4) 0.047(2) Uani 1 1 d . . . H54 H -0.2518 0.2003 0.2701 0.056 Uiso 1 1 calc R . . C55 C -0.2271(4) 0.0631(4) 0.2420(4) 0.0351(16) Uani 1 1 d U . . C56 C -0.2838(5) 0.0670(5) 0.1969(5) 0.053(2) Uani 1 1 d U . . H56 H -0.2747 0.0826 0.1515 0.064 Uiso 1 1 calc R . . C57 C -0.3547(5) 0.0477(6) 0.2182(6) 0.063(3) Uani 1 1 d U . . H57 H -0.3939 0.0510 0.1868 0.076 Uiso 1 1 calc R . . C58 C -0.3691(6) 0.0246(6) 0.2819(6) 0.068(3) Uani 1 1 d U . . H58 H -0.4178 0.0117 0.2955 0.082 Uiso 1 1 calc R . . C59 C -0.3132(6) 0.0199(7) 0.3261(6) 0.075(3) Uani 1 1 d U . . H59 H -0.3226 0.0031 0.3712 0.090 Uiso 1 1 calc R . . C60 C -0.2428(5) 0.0392(6) 0.3072(5) 0.058(2) Uani 1 1 d U . . H60 H -0.2046 0.0360 0.3393 0.070 Uiso 1 1 calc R . . C61 C -0.0662(4) 0.0246(4) 0.2717(3) 0.0278(14) Uani 1 1 d . . . C62 C -0.0461(4) -0.0490(4) 0.2592(3) 0.0306(15) Uani 1 1 d . . . H62 H -0.0647 -0.0630 0.2210 0.037 Uiso 1 1 calc R . . C63 C 0.0007(4) -0.1017(4) 0.3023(3) 0.0287(14) Uani 1 1 d . . . H63 H 0.0128 -0.1519 0.2940 0.034 Uiso 1 1 calc R . . C64 C 0.0301(4) -0.0821(4) 0.3571(3) 0.0269(14) Uani 1 1 d . . . C65 C 0.0136(4) -0.0082(4) 0.3682(3) 0.0305(15) Uani 1 1 d . . . H65 H 0.0355 0.0060 0.4049 0.037 Uiso 1 1 calc R . . C66 C -0.0348(4) 0.0449(4) 0.3258(3) 0.0308(15) Uani 1 1 d . . . H66 H -0.0464 0.0952 0.3339 0.037 Uiso 1 1 calc R . . C67 C 0.1695(4) -0.1076(4) 0.4322(3) 0.0311(15) Uani 1 1 d . . . C68 C 0.2314(5) -0.1047(5) 0.3876(4) 0.047(2) Uani 1 1 d . . . H68 H 0.2334 -0.1272 0.3484 0.056 Uiso 1 1 calc R . . C69 C 0.2898(5) -0.0695(5) 0.4000(5) 0.059(2) Uani 1 1 d . . . H69 H 0.3320 -0.0679 0.3692 0.070 Uiso 1 1 calc R . . C70 C 0.2885(5) -0.0365(5) 0.4559(5) 0.060(3) Uani 1 1 d . . . H70 H 0.3303 -0.0139 0.4647 0.072 Uiso 1 1 calc R . . C71 C 0.2258(6) -0.0367(6) 0.4991(5) 0.064(3) Uani 1 1 d . . . H71 H 0.2228 -0.0116 0.5368 0.077 Uiso 1 1 calc R . . C72 C 0.1666(5) -0.0734(5) 0.4880(4) 0.048(2) Uani 1 1 d . . . H72 H 0.1243 -0.0748 0.5188 0.058 Uiso 1 1 calc R . . C73 C 0.0363(4) -0.1656(4) 0.4886(3) 0.0289(14) Uani 1 1 d . . . C74 C -0.0385(5) -0.1266(5) 0.5001(4) 0.0430(18) Uani 1 1 d . . . H74 H -0.0636 -0.0904 0.4664 0.052 Uiso 1 1 calc R . . C75 C -0.0766(6) -0.1394(5) 0.5591(5) 0.056(2) Uani 1 1 d . . . H75 H -0.1276 -0.1119 0.5665 0.068 Uiso 1 1 calc R . . C76 C -0.0403(6) -0.1931(5) 0.6083(4) 0.051(2) Uani 1 1 d . . . H76 H -0.0666 -0.2025 0.6494 0.061 Uiso 1 1 calc R . . C77 C 0.0320(6) -0.2316(5) 0.5978(4) 0.050(2) Uani 1 1 d . . . H77 H 0.0568 -0.2675 0.6319 0.060 Uiso 1 1 calc R . . C78 C 0.0711(5) -0.2194(4) 0.5377(4) 0.0427(19) Uani 1 1 d . . . H78 H 0.1216 -0.2480 0.5303 0.051 Uiso 1 1 calc R . . C79 C -0.0798(4) -0.2830(4) 0.3897(3) 0.0265(14) Uani 1 1 d . . . C80 C -0.1340(4) -0.2217(4) 0.3606(3) 0.0308(15) Uani 1 1 d . . . H80 H -0.1275 -0.2033 0.3154 0.037 Uiso 1 1 calc R . . C81 C -0.1969(5) -0.1876(5) 0.3967(4) 0.0426(19) Uani 1 1 d . . . H81 H -0.2331 -0.1465 0.3762 0.051 Uiso 1 1 calc R . . C82 C -0.2066(5) -0.2134(5) 0.4620(4) 0.048(2) Uani 1 1 d . . . H82 H -0.2502 -0.1907 0.4866 0.058 Uiso 1 1 calc R . . C83 C -0.1526(5) -0.2728(6) 0.4922(4) 0.056(2) Uani 1 1 d . . . H83 H -0.1590 -0.2901 0.5376 0.067 Uiso 1 1 calc R . . C84 C -0.0899(5) -0.3066(5) 0.4564(4) 0.0436(19) Uani 1 1 d . . . H84 H -0.0531 -0.3467 0.4777 0.052 Uiso 1 1 calc R . . C85 C 0.0147(4) -0.4235(4) 0.3632(3) 0.0274(14) Uani 1 1 d . . . C86 C -0.0493(4) -0.4570(4) 0.3793(4) 0.0382(17) Uani 1 1 d . . . H86 H -0.1000 -0.4274 0.3830 0.046 Uiso 1 1 calc R . . C87 C -0.0391(5) -0.5338(4) 0.3899(4) 0.0441(19) Uani 1 1 d . . . H87 H -0.0831 -0.5562 0.4005 0.053 Uiso 1 1 calc R . . C88 C 0.0342(5) -0.5782(4) 0.3853(4) 0.0399(18) Uani 1 1 d . . . H88 H 0.0409 -0.6306 0.3935 0.048 Uiso 1 1 calc R . . C89 C 0.0975(5) -0.5450(4) 0.3688(4) 0.0406(18) Uani 1 1 d . . . H89 H 0.1480 -0.5750 0.3646 0.049 Uiso 1 1 calc R . . C90 C 0.0886(4) -0.4684(4) 0.3581(4) 0.0375(17) Uani 1 1 d . . . H90 H 0.1329 -0.4464 0.3472 0.045 Uiso 1 1 calc R . . C91 C 0.1940(6) -0.4319(5) 0.4843(4) 0.055(2) Uani 1 1 d . . . C92 C 0.2254(9) -0.5086(6) 0.5102(7) 0.097(4) Uani 1 1 d . . . H92A H 0.1856 -0.5385 0.5084 0.145 Uiso 1 1 calc R . . H92B H 0.2406 -0.5113 0.5561 0.145 Uiso 1 1 calc R . . H92C H 0.2713 -0.5277 0.4837 0.145 Uiso 1 1 calc R . . C93 C 0.3389(5) -0.3235(4) 0.3454(4) 0.0434(19) Uani 1 1 d U . . C94 C 0.3383(6) -0.2904(6) 0.4019(5) 0.066(3) Uani 1 1 d U . . H94 H 0.2901 -0.2670 0.4200 0.079 Uiso 1 1 calc R . . C95 C 0.4086(8) -0.2913(8) 0.4326(7) 0.094(4) Uani 1 1 d U . . H95 H 0.4097 -0.2680 0.4708 0.112 Uiso 1 1 calc R . . C96 C 0.4777(7) -0.3288(7) 0.4036(7) 0.083(3) Uani 1 1 d U . . H96 H 0.5259 -0.3315 0.4242 0.099 Uiso 1 1 calc R . . C97 C 0.4788(6) -0.3602(7) 0.3496(7) 0.078(3) Uani 1 1 d U . . H97 H 0.5268 -0.3844 0.3318 0.094 Uiso 1 1 calc R . . C98 C 0.4104(5) -0.3577(5) 0.3196(6) 0.063(3) Uani 1 1 d U . . H98 H 0.4112 -0.3797 0.2802 0.076 Uiso 1 1 calc R . . C99 C 0.2549(4) -0.3995(4) 0.2675(4) 0.0321(16) Uani 1 1 d . . . C100 C 0.2165(5) -0.3995(4) 0.2107(4) 0.0429(19) Uani 1 1 d . . . H100 H 0.1914 -0.3536 0.1874 0.051 Uiso 1 1 calc R . . C101 C 0.2134(6) -0.4638(5) 0.1865(5) 0.059(2) Uani 1 1 d . . . H101 H 0.1861 -0.4621 0.1472 0.071 Uiso 1 1 calc R . . C102 C 0.2497(6) -0.5310(5) 0.2188(5) 0.060(3) Uani 1 1 d . . . H102 H 0.2486 -0.5756 0.2015 0.072 Uiso 1 1 calc R . . C103 C 0.2879(6) -0.5329(4) 0.2768(6) 0.060(3) Uani 1 1 d . . . H103 H 0.3124 -0.5793 0.2996 0.072 Uiso 1 1 calc R . . C104 C 0.2908(5) -0.4683(4) 0.3021(5) 0.046(2) Uani 1 1 d . . . H104 H 0.3166 -0.4702 0.3422 0.055 Uiso 1 1 calc R . . C105 C 0.2568(4) -0.2458(4) 0.2326(4) 0.0306(15) Uani 1 1 d . . . C106 C 0.2027(4) -0.1784(3) 0.2251(3) 0.0269(14) Uani 1 1 d . . . H106 H 0.1603 -0.1701 0.2557 0.032 Uiso 1 1 calc R . . C107 C 0.2109(4) -0.1237(4) 0.1731(3) 0.0279(14) Uani 1 1 d . . . H107 H 0.1725 -0.0792 0.1674 0.034 Uiso 1 1 calc R . . C108 C 0.2743(4) -0.1328(4) 0.1293(3) 0.0259(14) Uani 1 1 d . . . C109 C 0.3269(4) -0.2002(4) 0.1361(4) 0.0401(18) Uani 1 1 d . . . H109 H 0.3694 -0.2081 0.1055 0.048 Uiso 1 1 calc R . . C110 C 0.3184(4) -0.2556(4) 0.1864(4) 0.045(2) Uani 1 1 d . . . H110 H 0.3549 -0.3014 0.1898 0.054 Uiso 1 1 calc R . . C111 C 0.3675(4) -0.0918(4) 0.0166(3) 0.0294(14) Uani 1 1 d . . . C112 C 0.3554(5) -0.1379(5) -0.0274(4) 0.049(2) Uani 1 1 d . . . H112 H 0.3045 -0.1471 -0.0318 0.059 Uiso 1 1 calc R . . C113 C 0.4174(5) -0.1712(6) -0.0655(5) 0.068(3) Uani 1 1 d . . . H113 H 0.4088 -0.2029 -0.0958 0.082 Uiso 1 1 calc R . . C114 C 0.4911(5) -0.1579(5) -0.0590(5) 0.058(3) Uani 1 1 d . . . H114 H 0.5336 -0.1821 -0.0838 0.070 Uiso 1 1 calc R . . C115 C 0.5037(4) -0.1105(4) -0.0174(4) 0.0419(19) Uani 1 1 d . . . H115 H 0.5542 -0.0996 -0.0149 0.050 Uiso 1 1 calc R . . C116 C 0.4417(4) -0.0778(4) 0.0216(4) 0.0335(16) Uani 1 1 d . . . H116 H 0.4506 -0.0459 0.0516 0.040 Uiso 1 1 calc R . . C117 C 0.3162(4) 0.0089(4) 0.1133(4) 0.0322(15) Uani 1 1 d . . . C118 C 0.2968(4) 0.0844(4) 0.0929(4) 0.0393(18) Uani 1 1 d . . . H118 H 0.2658 0.1023 0.0550 0.047 Uiso 1 1 calc R . . C119 C 0.3217(6) 0.1337(5) 0.1268(6) 0.059(3) Uani 1 1 d . . . H119 H 0.3080 0.1854 0.1121 0.071 Uiso 1 1 calc R . . C120 C 0.3654(7) 0.1097(6) 0.1807(5) 0.065(3) Uani 1 1 d . . . H120 H 0.3820 0.1446 0.2038 0.079 Uiso 1 1 calc R . . C121 C 0.3865(6) 0.0346(6) 0.2026(5) 0.057(2) Uani 1 1 d . . . H121 H 0.4182 0.0176 0.2402 0.068 Uiso 1 1 calc R . . C122 C 0.3607(5) -0.0157(5) 0.1689(4) 0.0423(18) Uani 1 1 d . . . H122 H 0.3737 -0.0673 0.1842 0.051 Uiso 1 1 calc R . . C123 C 0.0431(6) 0.4381(4) 0.1889(4) 0.048(2) Uani 1 1 d . . . C124 C -0.0254(8) 0.4854(6) 0.2114(5) 0.083(4) Uani 1 1 d . . . H12A H -0.0427 0.4629 0.2543 0.125 Uiso 1 1 calc R . . H12B H -0.0670 0.4919 0.1795 0.125 Uiso 1 1 calc R . . H12C H -0.0135 0.5338 0.2158 0.125 Uiso 1 1 calc R . . Cl1A Cl 0.5072(4) 0.6748(4) 0.0844(5) 0.1097(17) Uani 0.50 1 d PD C 4 Cl2A Cl 0.5317(4) 0.6658(4) -0.0388(5) 0.1097(17) Uani 0.50 1 d PD C 4 C125 C 0.4820(9) 0.6554(9) 0.0212(6) 0.050(4) Uani 0.50 1 d PDU C 4 H12D H 0.4771 0.6027 0.0289 0.060 Uiso 0.50 1 calc PR C 4 H12E H 0.4292 0.6853 0.0117 0.060 Uiso 0.50 1 calc PR C 4 Cl1B Cl 0.4347(4) 0.6174(10) -0.1230(9) 0.284(8) Uani 0.50 1 d PD . 5 Cl2B Cl 0.5764(8) 0.6677(11) -0.1502(8) 0.284(8) Uani 0.50 1 d PD D 5 C126 C 0.5095(8) 0.6444(8) -0.0995(6) 0.042(4) Uani 0.50 1 d PDU D 5 H12F H 0.5359 0.6042 -0.0664 0.050 Uiso 0.50 1 calc PR D 5 H12G H 0.4891 0.6875 -0.0757 0.050 Uiso 0.50 1 calc PR D 5 N6 N 0.4543(9) 0.5472(7) 0.1767(7) 0.136(5) Uani 1 1 d DU . . C127 C 0.4750(9) 0.5002(8) 0.2122(7) 0.108(5) Uani 1 1 d DU . . C128 C 0.5135(10) 0.4556(10) 0.2696(8) 0.131(6) Uani 1 1 d DU . . H12H H 0.5529 0.4803 0.2842 0.197 Uiso 1 1 calc R . . H12I H 0.5388 0.4068 0.2582 0.197 Uiso 1 1 calc R . . H12J H 0.4748 0.4497 0.3052 0.197 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 0.0366(3) 0.0191(2) 0.0250(3) -0.00016(19) -0.0037(2) -0.0006(2) Ag2 0.0309(3) 0.0268(3) 0.0254(3) -0.0064(2) -0.0013(2) 0.0072(2) Ag3 0.0228(2) 0.0299(3) 0.0276(3) 0.0023(2) -0.00188(19) 0.00085(19) Ag4 0.0289(3) 0.0222(2) 0.0225(2) 0.00006(18) -0.00203(19) -0.00005(19) Cu1 0.0242(4) 0.0196(4) 0.0212(4) -0.0014(3) -0.0007(3) 0.0031(3) P1 0.0392(10) 0.0170(8) 0.0216(8) -0.0003(6) -0.0026(7) -0.0007(7) P2 0.0291(9) 0.0258(9) 0.0257(9) -0.0055(7) -0.0021(7) 0.0056(7) P3 0.0305(9) 0.0247(8) 0.0219(8) -0.0018(7) -0.0033(7) 0.0004(7) P4 0.0288(9) 0.0219(8) 0.0197(8) 0.0010(6) -0.0025(7) -0.0014(7) P5 0.0257(9) 0.0224(8) 0.0351(10) 0.0053(7) -0.0001(7) 0.0011(7) P6 0.0216(8) 0.0264(8) 0.0273(9) 0.0031(7) -0.0015(7) 0.0014(7) P7 0.042(2) 0.046(2) 0.043(2) -0.0115(19) -0.0127(18) 0.0038(18) F1 0.049(2) 0.077(3) 0.065(3) -0.014(2) -0.011(2) -0.007(2) F2 0.049(2) 0.077(3) 0.065(3) -0.014(2) -0.011(2) -0.007(2) F3 0.049(2) 0.077(3) 0.065(3) -0.014(2) -0.011(2) -0.007(2) F4 0.049(2) 0.077(3) 0.065(3) -0.014(2) -0.011(2) -0.007(2) F5 0.049(2) 0.077(3) 0.065(3) -0.014(2) -0.011(2) -0.007(2) F6 0.049(2) 0.077(3) 0.065(3) -0.014(2) -0.011(2) -0.007(2) P8 0.0394(12) 0.0556(14) 0.0853(19) -0.0106(13) -0.0008(12) -0.0080(11) F7 0.046(3) 0.122(5) 0.112(6) -0.023(4) -0.004(3) 0.004(3) F8 0.046(3) 0.122(5) 0.112(6) -0.023(4) -0.004(3) 0.004(3) F9 0.046(3) 0.122(5) 0.112(6) -0.023(4) -0.004(3) 0.004(3) F10 0.046(3) 0.122(5) 0.112(6) -0.023(4) -0.004(3) 0.004(3) F11 0.046(3) 0.122(5) 0.112(6) -0.023(4) -0.004(3) 0.004(3) F12 0.046(3) 0.122(5) 0.112(6) -0.023(4) -0.004(3) 0.004(3) F7B 0.096(5) 0.070(4) 0.110(6) -0.008(4) 0.004(4) -0.011(3) F8B 0.096(5) 0.070(4) 0.110(6) -0.008(4) 0.004(4) -0.011(3) F9B 0.096(5) 0.070(4) 0.110(6) -0.008(4) 0.004(4) -0.011(3) F10B 0.096(5) 0.070(4) 0.110(6) -0.008(4) 0.004(4) -0.011(3) F11B 0.096(5) 0.070(4) 0.110(6) -0.008(4) 0.004(4) -0.011(3) F12B 0.096(5) 0.070(4) 0.110(6) -0.008(4) 0.004(4) -0.011(3) P9 0.042(3) 0.082(4) 0.081(4) -0.008(3) -0.008(3) -0.023(3) F13 0.072(4) 0.112(5) 0.121(5) -0.015(4) -0.009(3) -0.029(3) F14 0.072(4) 0.112(5) 0.121(5) -0.015(4) -0.009(3) -0.029(3) F15 0.072(4) 0.112(5) 0.121(5) -0.015(4) -0.009(3) -0.029(3) F16 0.072(4) 0.112(5) 0.121(5) -0.015(4) -0.009(3) -0.029(3) F17 0.072(4) 0.112(5) 0.121(5) -0.015(4) -0.009(3) -0.029(3) F18 0.072(4) 0.112(5) 0.121(5) -0.015(4) -0.009(3) -0.029(3) N1 0.049(4) 0.083(5) 0.050(4) 0.008(4) 0.006(3) -0.031(4) N2 0.091(6) 0.039(4) 0.081(5) -0.001(4) 0.026(5) 0.016(4) N3 0.060(4) 0.042(4) 0.045(4) -0.001(3) -0.011(3) -0.023(3) N4 0.059(4) 0.033(4) 0.034(4) 0.008(3) -0.001(3) 0.003(3) N5 0.092(6) 0.044(4) 0.047(5) -0.006(4) -0.005(4) -0.002(4) C1 0.029(4) 0.022(3) 0.023(3) -0.002(3) -0.004(3) 0.004(3) C2 0.033(4) 0.021(3) 0.021(3) -0.004(2) -0.005(3) 0.001(3) C3 0.027(3) 0.028(3) 0.028(3) -0.005(3) 0.005(3) -0.001(3) C4 0.032(4) 0.038(4) 0.027(4) 0.001(3) -0.004(3) -0.010(3) C5 0.049(5) 0.048(5) 0.030(4) 0.007(3) -0.005(3) -0.017(4) C6 0.038(4) 0.042(4) 0.037(4) -0.003(3) 0.003(3) -0.009(3) C7 0.074(6) 0.088(6) 0.052(5) 0.007(5) 0.008(4) -0.040(5) C8 0.067(6) 0.129(8) 0.097(7) 0.031(6) -0.006(6) -0.033(6) C9 0.027(4) 0.037(4) 0.047(4) -0.004(3) 0.000(3) -0.006(3) C10 0.030(4) 0.034(4) 0.041(4) 0.003(3) -0.007(3) -0.002(3) C11 0.026(3) 0.034(4) 0.022(3) 0.000(3) 0.000(3) 0.000(3) C12 0.024(3) 0.032(4) 0.022(3) -0.003(3) 0.000(3) 0.003(3) C13 0.028(3) 0.024(3) 0.037(4) -0.007(3) -0.002(3) 0.001(3) C14 0.039(4) 0.022(3) 0.043(4) 0.000(3) 0.006(3) 0.002(3) C15 0.058(5) 0.025(4) 0.057(5) 0.008(4) 0.010(4) 0.012(4) C16 0.050(5) 0.029(4) 0.066(6) -0.010(4) 0.020(4) 0.003(3) C17 0.117(8) 0.057(6) 0.110(8) -0.002(6) 0.031(7) 0.032(6) C18 0.098(7) 0.062(6) 0.103(7) -0.035(6) 0.028(6) 0.007(5) C19 0.036(4) 0.039(4) 0.049(5) -0.013(4) 0.005(3) 0.007(3) C20 0.043(4) 0.040(4) 0.035(4) -0.013(3) -0.001(3) 0.009(3) C21 0.031(4) 0.025(3) 0.022(3) 0.001(3) -0.002(3) -0.001(3) C22 0.033(4) 0.019(3) 0.024(3) 0.003(3) 0.002(3) 0.007(3) C23 0.029(3) 0.028(3) 0.025(3) -0.007(3) 0.001(3) -0.002(3) C24 0.034(4) 0.022(3) 0.028(3) -0.003(3) -0.001(3) -0.001(3) C25 0.039(4) 0.030(4) 0.024(3) 0.000(3) 0.001(3) -0.004(3) C26 0.037(4) 0.036(4) 0.031(4) -0.013(3) 0.004(3) -0.009(3) C27 0.053(5) 0.061(5) 0.042(5) -0.006(4) -0.009(4) -0.024(4) C28 0.079(7) 0.043(5) 0.065(6) -0.015(4) -0.014(5) -0.025(5) C29 0.039(4) 0.028(4) 0.038(4) -0.007(3) 0.002(3) -0.005(3) C30 0.041(4) 0.022(3) 0.026(3) 0.003(3) 0.005(3) 0.000(3) C31 0.039(4) 0.022(3) 0.023(3) 0.001(3) -0.008(3) -0.001(3) C32 0.042(4) 0.030(4) 0.037(4) -0.007(3) -0.011(3) 0.002(3) C33 0.039(4) 0.039(4) 0.050(5) -0.008(4) -0.005(4) 0.002(3) C34 0.054(5) 0.041(4) 0.051(5) -0.013(4) -0.018(4) 0.000(4) C35 0.057(5) 0.030(4) 0.044(5) -0.012(3) -0.016(4) 0.003(4) C36 0.042(4) 0.023(3) 0.034(4) -0.006(3) -0.009(3) 0.003(3) C37 0.032(3) 0.018(3) 0.023(3) -0.002(2) -0.001(3) 0.004(3) C38 0.033(4) 0.021(3) 0.027(3) -0.002(3) -0.004(3) -0.002(3) C39 0.033(4) 0.025(3) 0.024(3) 0.002(3) -0.001(3) -0.003(3) C40 0.033(3) 0.017(3) 0.017(3) -0.001(2) -0.004(3) 0.003(2) C41 0.028(3) 0.023(3) 0.029(4) -0.003(3) 0.000(3) -0.003(3) C42 0.031(4) 0.025(3) 0.026(3) 0.000(3) -0.003(3) -0.004(3) C43 0.037(4) 0.024(3) 0.028(4) -0.005(3) -0.003(3) -0.004(3) C44 0.074(6) 0.022(4) 0.033(4) 0.002(3) 0.019(4) 0.003(4) C45 0.080(6) 0.025(4) 0.040(5) 0.004(3) 0.006(4) 0.009(4) C46 0.045(4) 0.028(4) 0.039(4) -0.009(3) -0.004(3) 0.005(3) C47 0.046(4) 0.041(4) 0.029(4) -0.004(3) 0.008(3) -0.004(3) C48 0.051(4) 0.024(3) 0.026(4) 0.002(3) 0.002(3) -0.007(3) C49 0.042(4) 0.023(3) 0.027(3) -0.003(3) -0.006(3) 0.008(3) C50 0.049(4) 0.025(3) 0.028(4) -0.008(3) 0.003(3) 0.001(3) C51 0.074(6) 0.028(4) 0.041(5) -0.002(3) 0.014(4) -0.008(4) C52 0.079(7) 0.023(4) 0.041(5) -0.006(3) -0.001(4) 0.017(4) C53 0.057(6) 0.040(5) 0.060(6) -0.013(4) -0.001(4) 0.014(4) C54 0.047(5) 0.043(5) 0.048(5) -0.021(4) 0.002(4) 0.008(4) C55 0.025(3) 0.037(4) 0.043(4) -0.013(3) -0.002(3) 0.000(3) C56 0.042(4) 0.069(5) 0.050(5) -0.025(4) 0.001(4) -0.004(4) C57 0.041(4) 0.078(6) 0.077(6) -0.034(5) -0.009(4) -0.010(4) C58 0.046(5) 0.080(6) 0.082(6) -0.017(5) 0.007(5) -0.021(4) C59 0.056(5) 0.084(6) 0.080(6) 0.012(5) 0.006(5) -0.016(5) C60 0.041(4) 0.077(6) 0.054(5) 0.002(4) 0.000(4) -0.014(4) C61 0.031(4) 0.023(3) 0.026(3) -0.003(3) 0.003(3) 0.001(3) C62 0.033(4) 0.029(4) 0.029(4) -0.007(3) -0.002(3) -0.001(3) C63 0.033(4) 0.024(3) 0.029(4) -0.005(3) -0.002(3) -0.002(3) C64 0.023(3) 0.033(4) 0.022(3) -0.002(3) 0.000(3) -0.001(3) C65 0.035(4) 0.028(3) 0.027(3) -0.002(3) -0.005(3) -0.004(3) C66 0.041(4) 0.022(3) 0.026(3) -0.002(3) -0.003(3) 0.001(3) C67 0.035(4) 0.024(3) 0.031(4) 0.007(3) -0.010(3) -0.001(3) C68 0.050(5) 0.040(4) 0.051(5) -0.004(4) 0.007(4) -0.016(4) C69 0.038(5) 0.056(6) 0.085(7) -0.013(5) 0.012(5) -0.019(4) C70 0.043(5) 0.055(5) 0.087(7) 0.001(5) -0.020(5) -0.022(4) C71 0.060(6) 0.078(7) 0.066(6) -0.019(5) -0.009(5) -0.030(5) C72 0.052(5) 0.055(5) 0.044(5) -0.010(4) -0.001(4) -0.024(4) C73 0.037(4) 0.026(3) 0.027(3) -0.008(3) 0.002(3) -0.011(3) C74 0.041(4) 0.046(5) 0.038(4) -0.003(4) 0.005(3) -0.003(4) C75 0.052(5) 0.061(6) 0.059(6) -0.018(5) 0.021(4) -0.018(4) C76 0.073(6) 0.052(5) 0.036(4) -0.017(4) 0.020(4) -0.033(5) C77 0.077(6) 0.042(5) 0.025(4) 0.002(3) 0.008(4) -0.006(4) C78 0.059(5) 0.038(4) 0.026(4) -0.001(3) 0.002(3) 0.000(4) C79 0.023(3) 0.027(3) 0.027(3) 0.002(3) -0.003(3) -0.002(3) C80 0.033(4) 0.032(4) 0.023(3) -0.002(3) -0.002(3) 0.004(3) C81 0.035(4) 0.050(5) 0.037(4) -0.008(4) -0.005(3) 0.007(3) C82 0.037(4) 0.061(5) 0.039(5) -0.006(4) 0.005(3) 0.005(4) C83 0.045(5) 0.078(6) 0.030(4) 0.005(4) 0.006(4) 0.009(4) C84 0.044(4) 0.052(5) 0.025(4) 0.003(3) 0.003(3) 0.006(4) C85 0.032(4) 0.029(3) 0.018(3) 0.004(3) -0.004(3) -0.001(3) C86 0.034(4) 0.033(4) 0.043(4) 0.003(3) -0.004(3) -0.002(3) C87 0.045(5) 0.032(4) 0.054(5) 0.009(4) -0.010(4) -0.011(3) C88 0.059(5) 0.026(4) 0.032(4) 0.007(3) -0.010(4) -0.009(3) C89 0.044(4) 0.026(4) 0.047(5) 0.000(3) -0.001(4) 0.002(3) C90 0.038(4) 0.032(4) 0.040(4) 0.002(3) -0.003(3) -0.006(3) C91 0.065(6) 0.053(6) 0.040(5) 0.004(4) 0.000(4) -0.001(5) C92 0.118(11) 0.061(7) 0.089(9) 0.015(6) 0.006(8) 0.015(7) C93 0.036(4) 0.037(4) 0.051(4) 0.010(3) -0.009(3) -0.001(3) C94 0.059(5) 0.071(6) 0.064(6) 0.013(5) -0.023(4) -0.017(4) C95 0.093(7) 0.101(7) 0.091(7) 0.005(6) -0.022(6) -0.036(6) C96 0.063(6) 0.094(7) 0.082(7) 0.023(6) -0.020(5) -0.013(5) C97 0.049(5) 0.073(6) 0.103(7) 0.008(6) -0.006(5) -0.005(5) C98 0.038(4) 0.056(5) 0.090(6) 0.006(5) -0.004(4) -0.005(4) C99 0.027(3) 0.025(3) 0.040(4) 0.002(3) 0.010(3) -0.001(3) C100 0.051(5) 0.035(4) 0.041(4) -0.004(3) 0.012(4) -0.009(4) C101 0.086(7) 0.049(5) 0.047(5) -0.014(4) 0.019(5) -0.026(5) C102 0.087(7) 0.036(5) 0.061(6) -0.022(4) 0.028(5) -0.018(5) C103 0.060(6) 0.021(4) 0.089(8) 0.003(4) 0.024(5) 0.001(4) C104 0.038(4) 0.033(4) 0.059(5) 0.001(4) 0.012(4) 0.001(3) C105 0.029(4) 0.023(3) 0.036(4) 0.001(3) -0.004(3) -0.001(3) C106 0.028(3) 0.025(3) 0.025(3) -0.004(3) 0.000(3) 0.000(3) C107 0.027(3) 0.024(3) 0.026(3) 0.001(3) 0.001(3) 0.008(3) C108 0.025(3) 0.025(3) 0.026(3) 0.000(3) -0.004(3) -0.001(3) C109 0.031(4) 0.028(4) 0.052(5) 0.001(3) 0.013(3) 0.006(3) C110 0.033(4) 0.028(4) 0.061(5) 0.008(4) 0.018(4) 0.009(3) C111 0.027(3) 0.030(4) 0.028(4) 0.001(3) 0.004(3) -0.003(3) C112 0.035(4) 0.075(6) 0.047(5) -0.030(4) 0.015(4) -0.023(4) C113 0.048(5) 0.093(8) 0.081(7) -0.055(6) 0.028(5) -0.029(5) C114 0.042(5) 0.061(6) 0.077(7) -0.033(5) 0.030(5) -0.014(4) C115 0.029(4) 0.033(4) 0.064(5) -0.009(4) 0.010(4) -0.006(3) C116 0.027(4) 0.027(3) 0.042(4) 0.004(3) 0.001(3) -0.002(3) C117 0.027(3) 0.032(4) 0.037(4) -0.005(3) 0.011(3) -0.006(3) C118 0.030(4) 0.032(4) 0.053(5) -0.003(3) 0.011(3) -0.003(3) C119 0.060(6) 0.037(5) 0.084(8) -0.022(5) 0.030(5) -0.016(4) C120 0.081(7) 0.074(7) 0.057(6) -0.033(5) 0.030(6) -0.044(6) C121 0.066(6) 0.073(7) 0.042(5) -0.009(4) -0.002(4) -0.034(5) C122 0.044(4) 0.046(5) 0.038(4) 0.001(3) -0.006(3) -0.014(4) C123 0.089(7) 0.020(4) 0.033(4) -0.004(3) -0.013(4) -0.001(4) C124 0.125(10) 0.058(6) 0.052(6) -0.009(5) -0.010(6) 0.020(6) Cl1A 0.077(3) 0.089(3) 0.153(5) -0.021(3) 0.008(3) 0.009(2) Cl2A 0.077(3) 0.089(3) 0.153(5) -0.021(3) 0.008(3) 0.009(2) C125 0.029(6) 0.036(7) 0.078(9) 0.005(6) 0.018(6) -0.006(5) Cl1B 0.311(17) 0.292(17) 0.210(12) -0.084(12) -0.026(12) 0.073(14) Cl2B 0.311(17) 0.292(17) 0.210(12) -0.084(12) -0.026(12) 0.073(14) C126 0.035(7) 0.039(7) 0.053(7) -0.013(6) -0.019(6) 0.002(5) N6 0.144(8) 0.091(7) 0.130(8) 0.016(6) 0.078(7) 0.038(6) C127 0.104(8) 0.116(8) 0.108(8) -0.022(7) 0.022(7) -0.030(7) C128 0.122(9) 0.134(9) 0.139(10) -0.017(8) -0.005(8) -0.030(8) _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 C21 2.405(6) . yes Ag1 P1 2.4330(17) . yes Ag1 C11 2.534(7) . yes Ag1 C1 2.574(6) . yes Ag1 C22 2.613(6) . yes Ag1 Cu1 2.7998(9) . yes Ag1 Ag3 3.1011(7) . yes Ag1 Ag2 3.1949(8) . yes Ag2 P2 2.4303(18) . yes Ag2 C11 2.438(6) . yes Ag2 C1 2.510(6) 2 yes Ag2 C21 2.525(7) . yes Ag2 C12 2.568(6) . yes Ag2 Cu1 2.7888(8) 2 yes Ag2 Ag3 3.1412(7) 2 yes Ag3 C1 2.393(6) . yes Ag3 P6 2.4142(17) . yes Ag3 C11 2.516(7) 2 yes Ag3 C2 2.535(6) . yes Ag3 C21 2.537(7) . yes Ag3 Cu1 2.7847(9) 2 yes Ag3 Ag2 3.1412(7) 2 yes Ag4 N4 2.471(6) . yes Ag4 P5 2.4747(18) . yes Ag4 P3 2.4908(17) . yes Ag4 P4 2.5013(18) . yes Cu1 C1 1.973(7) . yes Cu1 C11 1.974(7) . yes Cu1 C21 1.983(7) 2 yes Cu1 Ag3 2.7846(9) 2 yes Cu1 Ag2 2.7888(8) 2 yes Cu1 Cu1 2.8748(15) 2 yes P1 C43 1.822(7) . ? P1 C31 1.823(7) . ? P1 C37 1.834(6) . ? P2 C49 1.815(7) . ? P2 C55 1.826(7) . ? P2 C61 1.826(7) . ? P3 C73 1.820(7) . ? P3 C64 1.836(7) . ? P3 C67 1.836(7) . ? P4 C79 1.818(7) . ? P4 C85 1.831(7) . ? P4 C40 1.859(6) 2 ? P5 C93 1.818(8) . ? P5 C105 1.818(7) . ? P5 C99 1.830(7) . ? P6 C117 1.815(7) . ? P6 C108 1.819(7) . ? P6 C111 1.821(7) . ? P7 F3 1.553(8) . ? P7 F2 1.587(9) . ? P7 F4 1.589(9) . ? P7 F1 1.595(8) . ? P7 F6 1.596(10) . ? P7 F5 1.599(10) . ? P8 F7B 1.540(11) . ? P8 F10B 1.555(11) . ? P8 F11 1.576(11) . ? P8 F12B 1.579(12) . ? P8 F8 1.580(13) . ? P8 F9 1.598(10) . ? P8 F12 1.601(11) . ? P8 F10 1.603(11) . ? P8 F11B 1.610(12) . ? P8 F7 1.625(11) . ? P8 F9B 1.631(11) . ? P8 F8B 1.692(15) . ? P9 F14 1.531(11) . ? P9 F15 1.554(11) . ? P9 F18 1.565(12) . ? P9 F13 1.566(11) . ? P9 F16 1.579(11) . ? P9 F17 1.584(12) . ? F15 F16 1.194(16) 2_656 ? F16 F15 1.194(16) 2_656 ? N1 C6 1.378(10) . ? N1 C8 1.387(11) . ? N1 C7 1.444(11) . ? N2 C16 1.377(10) . ? N2 C18 1.438(8) . ? N2 C17 1.456(12) . ? N3 C26 1.370(9) . ? N3 C28 1.451(11) . ? N3 C27 1.453(11) . ? N4 C91 1.152(11) . ? N5 C123 1.131(12) . ? C1 C2 1.238(10) . ? C1 Ag2 2.510(6) 2 ? C2 C3 1.445(10) . ? C3 C10 1.374(10) . ? C3 C4 1.400(10) . ? C4 C5 1.367(10) . ? C4 H4 0.9500 . ? C5 C6 1.412(11) . ? C5 H5 0.9500 . ? C6 C9 1.411(11) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.374(10) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.236(9) . ? C11 Ag3 2.516(7) 2 ? C12 C13 1.443(9) . ? C13 C14 1.387(10) . ? C13 C20 1.398(10) . ? C14 C15 1.385(10) . ? C14 H14 0.9500 . ? C15 C16 1.424(12) . ? C15 H15 0.9500 . ? C16 C19 1.386(12) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 Cl1B 2.25(2) 2_565 ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.391(10) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.224(10) . ? C21 Cu1 1.983(7) 2 ? C22 C23 1.444(10) . ? C23 C30 1.394(9) . ? C23 C24 1.403(9) . ? C24 C25 1.391(10) . ? C24 H24 0.9500 . ? C25 C26 1.410(10) . ? C25 H25 0.9500 . ? C26 C29 1.400(10) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.372(10) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.396(9) . ? C31 C32 1.403(10) . ? C32 C33 1.359(11) . ? C32 H32 0.9500 . ? C33 C34 1.397(11) . ? C33 H33 0.9500 . ? C34 C35 1.395(12) . ? C34 H34 0.9500 . ? C35 C36 1.369(11) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.393(10) . ? C37 C38 1.415(10) . ? C38 C39 1.398(9) . ? C38 H38 0.9500 . ? C39 C40 1.379(9) . ? C39 H39 0.9500 . ? C40 C41 1.378(9) . ? C40 P4 1.859(6) 2 ? C40 H40 0.9500 . ? C41 C42 1.406(9) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.376(10) . ? C43 C44 1.401(10) . ? C44 C45 1.372(11) . ? C44 H44 0.9500 . ? C45 C46 1.370(11) . ? C45 H45 0.9500 . ? C46 C47 1.384(11) . ? C46 H46 0.9500 . ? C47 C48 1.391(10) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.386(11) . ? C49 C54 1.392(10) . ? C50 C51 1.399(10) . ? C50 H50 0.9500 . ? C51 C52 1.419(12) . ? C51 H51 0.9500 . ? C52 C53 1.378(14) . ? C52 H52 0.9500 . ? C53 C54 1.367(12) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.372(11) . ? C55 C60 1.379(12) . ? C56 C57 1.392(13) . ? C56 H56 0.9500 . ? C57 C58 1.343(15) . ? C57 H57 0.9500 . ? C58 C59 1.347(15) . ? C58 H58 0.9500 . ? C59 C60 1.373(14) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.390(10) . ? C61 C62 1.398(9) . ? C62 C63 1.382(9) . ? C62 H62 0.9500 . ? C63 C64 1.379(9) . ? C63 H63 0.9500 . ? C64 C65 1.392(9) . ? C65 C66 1.394(9) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C72 1.376(11) . ? C67 C68 1.387(11) . ? C68 C69 1.371(12) . ? C68 H68 0.9500 . ? C69 C70 1.367(14) . ? C69 H69 0.9500 . ? C70 C71 1.375(14) . ? C70 H70 0.9500 . ? C71 C72 1.393(12) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C78 1.383(10) . ? C73 C74 1.388(10) . ? C74 C75 1.366(12) . ? C74 H74 0.9500 . ? C75 C76 1.393(14) . ? C75 H75 0.9500 . ? C76 C77 1.344(13) . ? C76 H76 0.9500 . ? C77 C78 1.391(11) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C84 1.389(10) . ? C79 C80 1.408(9) . ? C80 C81 1.387(10) . ? C80 H80 0.9500 . ? C81 C82 1.371(11) . ? C81 H81 0.9500 . ? C82 C83 1.392(12) . ? C82 H82 0.9500 . ? C83 C84 1.380(11) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C86 1.393(10) . ? C85 C90 1.397(10) . ? C86 C87 1.387(10) . ? C86 H86 0.9500 . ? C87 C88 1.384(11) . ? C87 H87 0.9500 . ? C88 C89 1.379(11) . ? C88 H88 0.9500 . ? C89 C90 1.385(10) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C92 1.454(14) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 C94 1.381(14) . ? C93 C98 1.398(13) . ? C94 C95 1.405(16) . ? C94 H94 0.9500 . ? C95 C96 1.414(19) . ? C95 H95 0.9500 . ? C96 C97 1.319(17) . ? C96 H96 0.9500 . ? C97 C98 1.362(15) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? C99 C100 1.372(11) . ? C99 C104 1.414(10) . ? C100 C101 1.366(12) . ? C100 H100 0.9500 . ? C101 C102 1.373(14) . ? C101 H101 0.9500 . ? C102 C103 1.385(15) . ? C102 H102 0.9500 . ? C103 C104 1.382(13) . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? C105 C110 1.397(10) . ? C105 C106 1.402(9) . ? C106 C107 1.388(9) . ? C106 H106 0.9500 . ? C107 C108 1.389(9) . ? C107 H107 0.9500 . ? C108 C109 1.389(9) . ? C109 C110 1.377(11) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 C112 1.378(10) . ? C111 C116 1.385(10) . ? C112 C113 1.395(11) . ? C112 H112 0.9500 . ? C113 C114 1.375(13) . ? C113 H113 0.9500 . ? C114 C115 1.363(12) . ? C114 H114 0.9500 . ? C115 C116 1.401(10) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C117 C122 1.382(11) . ? C117 C118 1.383(10) . ? C118 C119 1.372(12) . ? C118 H118 0.9500 . ? C119 C120 1.343(15) . ? C119 H119 0.9500 . ? C120 C121 1.385(15) . ? C120 H120 0.9500 . ? C121 C122 1.392(12) . ? C121 H121 0.9500 . ? C122 H122 0.9500 . ? C123 C124 1.433(14) . ? C124 H12A 0.9800 . ? C124 H12B 0.9800 . ? C124 H12C 0.9800 . ? Cl1A C125 1.498(14) . ? Cl2A C125 1.482(13) . ? C125 H12D 0.9900 . ? C125 H12E 0.9900 . ? Cl1B C126 1.6099(10) . ? Cl1B C18 2.25(2) 2_565 ? Cl2B C126 1.6099(11) . ? C126 H12F 0.9900 . ? C126 H12G 0.9900 . ? N6 C127 1.07(2) . ? C128 H12H 0.9800 . ? C128 H12I 0.9800 . ? C128 H12J 0.9800 . ? 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 C21 Ag1 P1 151.16(17) . . ? C21 Ag1 C11 92.0(2) . . ? P1 Ag1 C11 111.41(16) . . ? C21 Ag1 C1 94.2(2) . . ? P1 Ag1 C1 104.30(15) . . ? C11 Ag1 C1 84.4(2) . . ? C21 Ag1 C22 27.8(2) . . ? P1 Ag1 C22 123.47(16) . . ? C11 Ag1 C22 112.0(2) . . ? C1 Ag1 C22 114.19(19) . . ? C21 Ag1 Cu1 85.38(16) . . ? P1 Ag1 Cu1 123.15(5) . . ? C11 Ag1 Cu1 43.09(15) . . ? C1 Ag1 Cu1 42.83(15) . . ? C22 Ag1 Cu1 113.21(15) . . ? C21 Ag1 Ag3 53.06(15) . . ? P1 Ag1 Ag3 127.32(5) . . ? C11 Ag1 Ag3 109.33(15) . . ? C1 Ag1 Ag3 48.79(14) . . ? C22 Ag1 Ag3 66.06(14) . . ? Cu1 Ag1 Ag3 71.44(2) . . ? C21 Ag1 Ag2 51.26(16) . . ? P1 Ag1 Ag2 135.61(5) . . ? C11 Ag1 Ag2 48.71(15) . . ? C1 Ag1 Ag2 110.86(15) . . ? C22 Ag1 Ag2 64.05(15) . . ? Cu1 Ag1 Ag2 72.78(2) . . ? Ag3 Ag1 Ag2 96.536(18) . . ? P2 Ag2 C11 149.52(16) . . ? P2 Ag2 C1 110.45(16) . 2 ? C11 Ag2 C1 92.7(2) . 2 ? P2 Ag2 C21 109.37(15) . . ? C11 Ag2 C21 91.5(2) . . ? C1 Ag2 C21 85.2(2) 2 . ? P2 Ag2 C12 121.07(15) . . ? C11 Ag2 C12 28.4(2) . . ? C1 Ag2 C12 113.8(2) 2 . ? C21 Ag2 C12 111.2(2) . . ? P2 Ag2 Cu1 126.63(5) . 2 ? C11 Ag2 Cu1 83.81(15) . 2 ? C1 Ag2 Cu1 43.32(15) 2 2 ? C21 Ag2 Cu1 43.46(15) . 2 ? C12 Ag2 Cu1 112.24(14) . 2 ? P2 Ag2 Ag3 133.20(5) . 2 ? C11 Ag2 Ag3 51.77(17) . 2 ? C1 Ag2 Ag3 48.53(14) 2 2 ? C21 Ag2 Ag3 109.16(15) . 2 ? C12 Ag2 Ag3 65.85(15) . 2 ? Cu1 Ag2 Ag3 70.96(2) 2 2 ? P2 Ag2 Ag1 130.17(5) . . ? C11 Ag2 Ag1 51.35(16) . . ? C1 Ag2 Ag1 110.25(15) 2 . ? C21 Ag2 Ag1 47.98(14) . . ? C12 Ag2 Ag1 63.79(15) . . ? Cu1 Ag2 Ag1 71.68(2) 2 . ? Ag3 Ag2 Ag1 95.577(19) 2 . ? C1 Ag3 P6 148.40(17) . . ? C1 Ag3 C11 93.7(2) . 2 ? P6 Ag3 C11 107.88(15) . 2 ? C1 Ag3 C2 28.9(2) . . ? P6 Ag3 C2 119.50(16) . . ? C11 Ag3 C2 114.0(2) 2 . ? C1 Ag3 C21 95.4(2) . . ? P6 Ag3 C21 108.85(15) . . ? C11 Ag3 C21 85.3(2) 2 . ? C2 Ag3 C21 116.1(2) . . ? C1 Ag3 Cu1 87.21(17) . 2 ? P6 Ag3 Cu1 124.33(5) . 2 ? C11 Ag3 Cu1 43.37(15) 2 2 ? C2 Ag3 Cu1 116.13(15) . 2 ? C21 Ag3 Cu1 43.44(15) . 2 ? C1 Ag3 Ag1 54.02(15) . . ? P6 Ag3 Ag1 131.29(5) . . ? C11 Ag3 Ag1 111.59(15) 2 . ? C2 Ag3 Ag1 67.39(14) . . ? C21 Ag3 Ag1 49.25(14) . . ? Cu1 Ag3 Ag1 73.22(2) 2 . ? C1 Ag3 Ag2 51.83(15) . 2 ? P6 Ag3 Ag2 129.34(5) . 2 ? C11 Ag3 Ag2 49.56(15) 2 2 ? C2 Ag3 Ag2 64.88(15) . 2 ? C21 Ag3 Ag2 112.31(15) . 2 ? Cu1 Ag3 Ag2 73.83(2) 2 2 ? Ag1 Ag3 Ag2 98.247(19) . 2 ? N4 Ag4 P5 93.59(17) . . ? N4 Ag4 P3 106.76(16) . . ? P5 Ag4 P3 122.36(6) . . ? N4 Ag4 P4 96.84(18) . . ? P5 Ag4 P4 118.15(6) . . ? P3 Ag4 P4 112.20(6) . . ? C1 Cu1 C11 120.8(3) . . ? C1 Cu1 C21 119.1(3) . 2 ? C11 Cu1 C21 119.8(3) . 2 ? C1 Cu1 Ag3 168.58(18) . 2 ? C11 Cu1 Ag3 61.1(2) . 2 ? C21 Cu1 Ag3 61.62(19) 2 2 ? C1 Cu1 Ag2 60.80(18) . 2 ? C11 Cu1 Ag2 168.61(19) . 2 ? C21 Cu1 Ag2 61.16(19) 2 2 ? Ag3 Cu1 Ag2 114.93(3) 2 2 ? C1 Cu1 Ag1 62.46(18) . . ? C11 Cu1 Ag1 61.3(2) . . ? C21 Cu1 Ag1 168.35(18) 2 . ? Ag3 Cu1 Ag1 114.36(3) 2 . ? Ag2 Cu1 Ag1 115.25(3) 2 . ? C1 Cu1 Cu1 93.41(18) . 2 ? C11 Cu1 Cu1 90.46(19) . 2 ? C21 Cu1 Cu1 91.71(18) 2 2 ? Ag3 Cu1 Cu1 75.20(3) 2 2 ? Ag2 Cu1 Cu1 78.15(3) 2 2 ? Ag1 Cu1 Cu1 76.64(3) . 2 ? C43 P1 C31 103.9(3) . . ? C43 P1 C37 102.6(3) . . ? C31 P1 C37 106.1(3) . . ? C43 P1 Ag1 115.2(2) . . ? C31 P1 Ag1 117.3(2) . . ? C37 P1 Ag1 110.3(2) . . ? C49 P2 C55 105.0(3) . . ? C49 P2 C61 105.8(3) . . ? C55 P2 C61 101.9(3) . . ? C49 P2 Ag2 115.8(2) . . ? C55 P2 Ag2 117.5(2) . . ? C61 P2 Ag2 109.3(2) . . ? C73 P3 C64 105.5(3) . . ? C73 P3 C67 104.1(3) . . ? C64 P3 C67 102.8(3) . . ? C73 P3 Ag4 108.5(2) . . ? C64 P3 Ag4 113.8(2) . . ? C67 P3 Ag4 120.8(2) . . ? C79 P4 C85 105.1(3) . . ? C79 P4 C40 105.2(3) . 2 ? C85 P4 C40 102.9(3) . 2 ? C79 P4 Ag4 113.5(2) . . ? C85 P4 Ag4 115.4(2) . . ? C40 P4 Ag4 113.6(2) 2 . ? C93 P5 C105 102.5(3) . . ? C93 P5 C99 105.2(4) . . ? C105 P5 C99 102.8(3) . . ? C93 P5 Ag4 116.7(3) . . ? C105 P5 Ag4 112.2(2) . . ? C99 P5 Ag4 115.7(2) . . ? C117 P6 C108 103.0(3) . . ? C117 P6 C111 105.7(3) . . ? C108 P6 C111 103.8(3) . . ? C117 P6 Ag3 116.2(2) . . ? C108 P6 Ag3 108.8(2) . . ? C111 P6 Ag3 117.7(2) . . ? F3 P7 F2 89.7(5) . . ? F3 P7 F4 91.6(5) . . ? F2 P7 F4 178.7(5) . . ? F3 P7 F1 179.2(6) . . ? F2 P7 F1 89.6(5) . . ? F4 P7 F1 89.2(5) . . ? F3 P7 F6 90.8(5) . . ? F2 P7 F6 89.4(5) . . ? F4 P7 F6 90.4(5) . . ? F1 P7 F6 89.4(5) . . ? F3 P7 F5 89.2(5) . . ? F2 P7 F5 89.5(5) . . ? F4 P7 F5 90.7(5) . . ? F1 P7 F5 90.6(5) . . ? F6 P7 F5 178.9(6) . . ? F7B P8 F10B 95.5(6) . . ? F7B P8 F11 118.3(7) . . ? F10B P8 F11 106.1(7) . . ? F7B P8 F12B 97.1(8) . . ? F10B P8 F12B 101.4(8) . . ? F11 P8 F12B 131.9(8) . . ? F7B P8 F8 96.0(7) . . ? F10B P8 F8 151.0(7) . . ? F11 P8 F8 91.5(6) . . ? F12B P8 F8 50.9(7) . . ? F7B P8 F9 148.9(7) . . ? F10B P8 F9 65.6(7) . . ? F11 P8 F9 91.4(5) . . ? F12B P8 F9 65.3(7) . . ? F8 P8 F9 91.8(6) . . ? F7B P8 F12 60.5(7) . . ? F10B P8 F12 73.0(7) . . ? F11 P8 F12 178.3(7) . . ? F12B P8 F12 49.8(7) . . ? F8 P8 F12 89.9(6) . . ? F9 P8 F12 89.5(5) . . ? F7B P8 F10 81.4(7) . . ? F11 P8 F10 90.0(6) . . ? F12B P8 F10 129.0(8) . . ? F8 P8 F10 177.4(6) . . ? F9 P8 F10 90.3(5) . . ? F12 P8 F10 88.6(5) . . ? F7B P8 F11B 91.0(6) . . ? F10B P8 F11B 89.3(6) . . ? F12B P8 F11B 165.8(8) . . ? F8 P8 F11B 116.9(7) . . ? F9 P8 F11B 112.1(6) . . ? F12 P8 F11B 143.8(6) . . ? F10 P8 F11B 63.7(6) . . ? F10B P8 F7 112.4(7) . . ? F11 P8 F7 91.2(5) . . ? F12B P8 F7 113.7(7) . . ? F8 P8 F7 89.4(5) . . ? F9 P8 F7 177.1(6) . . ? F12 P8 F7 87.8(5) . . ? F10 P8 F7 88.4(5) . . ? F11B P8 F7 69.7(6) . . ? F7B P8 F9B 173.5(7) . . ? F10B P8 F9B 90.5(6) . . ? F11 P8 F9B 57.2(6) . . ? F12B P8 F9B 84.2(7) . . ? F8 P8 F9B 79.8(6) . . ? F12 P8 F9B 124.0(7) . . ? F10 P8 F9B 102.8(6) . . ? F11B P8 F9B 86.5(6) . . ? F7 P8 F9B 145.9(7) . . ? F7B P8 F8B 88.0(6) . . ? F10B P8 F8B 174.2(7) . . ? F11 P8 F8B 68.1(6) . . ? F12B P8 F8B 82.8(8) . . ? F9 P8 F8B 113.2(6) . . ? F12 P8 F8B 112.8(6) . . ? F10 P8 F8B 147.4(7) . . ? F11B P8 F8B 86.0(6) . . ? F7 P8 F8B 69.0(6) . . ? F9B P8 F8B 85.8(5) . . ? F14 P9 F15 91.2(6) . . ? F14 P9 F18 92.2(6) . . ? F15 P9 F18 90.9(6) . . ? F14 P9 F13 90.0(6) . . ? F15 P9 F13 178.7(7) . . ? F18 P9 F13 89.5(6) . . ? F14 P9 F16 177.6(8) . . ? F15 P9 F16 89.6(6) . . ? F18 P9 F16 90.0(6) . . ? F13 P9 F16 89.2(6) . . ? F14 P9 F17 87.5(6) . . ? F15 P9 F17 91.9(6) . . ? F18 P9 F17 177.2(7) . . ? F13 P9 F17 87.7(6) . . ? F16 P9 F17 90.2(6) . . ? F16 F15 P9 150.9(12) 2_656 . ? F15 F16 P9 117.4(12) 2_656 . ? C6 N1 C8 122.0(8) . . ? C6 N1 C7 120.1(7) . . ? C8 N1 C7 117.4(8) . . ? C16 N2 C18 119.7(8) . . ? C16 N2 C17 117.8(8) . . ? C18 N2 C17 117.9(9) . . ? C26 N3 C28 118.9(7) . . ? C26 N3 C27 120.7(7) . . ? C28 N3 C27 117.6(7) . . ? C91 N4 Ag4 148.3(7) . . ? C2 C1 Cu1 173.9(6) . . ? C2 C1 Ag3 82.0(4) . . ? Cu1 C1 Ag3 104.2(3) . . ? C2 C1 Ag2 105.9(4) . 2 ? Cu1 C1 Ag2 75.9(2) . 2 ? Ag3 C1 Ag2 79.64(18) . 2 ? C2 C1 Ag1 106.8(5) . . ? Cu1 C1 Ag1 74.7(2) . . ? Ag3 C1 Ag1 77.19(18) . . ? Ag2 C1 Ag1 136.4(3) 2 . ? C1 C2 C3 167.0(7) . . ? C1 C2 Ag3 69.1(4) . . ? C3 C2 Ag3 123.8(4) . . ? C10 C3 C4 117.7(6) . . ? C10 C3 C2 124.6(6) . . ? C4 C3 C2 117.6(6) . . ? C5 C4 C3 121.4(7) . . ? C5 C4 H4 119.3 . . ? C3 C4 H4 119.3 . . ? C4 C5 C6 121.1(7) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? N1 C6 C9 122.7(7) . . ? N1 C6 C5 120.3(7) . . ? C9 C6 C5 117.0(7) . . ? N1 C7 H7A 109.5 . . ? N1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? N1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 H8A 109.5 . . ? N1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C6 120.6(7) . . ? C10 C9 H9 119.7 . . ? C6 C9 H9 119.7 . . ? C9 C10 C3 122.2(7) . . ? C9 C10 H10 118.9 . . ? C3 C10 H10 118.9 . . ? C12 C11 Cu1 170.6(6) . . ? C12 C11 Ag2 81.6(4) . . ? Cu1 C11 Ag2 107.6(3) . . ? C12 C11 Ag3 108.8(5) . 2 ? Cu1 C11 Ag3 75.6(2) . 2 ? Ag2 C11 Ag3 78.7(2) . 2 ? C12 C11 Ag1 104.8(5) . . ? Cu1 C11 Ag1 75.6(2) . . ? Ag2 C11 Ag1 79.94(19) . . ? Ag3 C11 Ag1 136.6(3) 2 . ? C11 C12 C13 168.7(7) . . ? C11 C12 Ag2 69.9(4) . . ? C13 C12 Ag2 121.4(4) . . ? C14 C13 C20 118.6(6) . . ? C14 C13 C12 118.6(6) . . ? C20 C13 C12 122.9(6) . . ? C15 C14 C13 120.0(7) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 121.4(8) . . ? C14 C15 H15 119.3 . . ? C16 C15 H15 119.3 . . ? N2 C16 C19 120.9(8) . . ? N2 C16 C15 121.1(8) . . ? C19 C16 C15 118.1(7) . . ? N2 C17 H17A 109.5 . . ? N2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N2 C18 Cl1B 83.0(8) . 2_565 ? N2 C18 H18A 109.5 . . ? Cl1B C18 H18A 104.3 2_565 . ? N2 C18 H18B 109.5 . . ? Cl1B C18 H18B 136.7 2_565 . ? H18A C18 H18B 109.5 . . ? N2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 C20 119.8(7) . . ? C16 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C19 C20 C13 122.0(7) . . ? C19 C20 H20 119.0 . . ? C13 C20 H20 119.0 . . ? C22 C21 Cu1 168.1(6) . 2 ? C22 C21 Ag1 85.6(4) . . ? Cu1 C21 Ag1 106.3(3) 2 . ? C22 C21 Ag2 107.5(5) . . ? Cu1 C21 Ag2 75.4(2) 2 . ? Ag1 C21 Ag2 80.76(19) . . ? C22 C21 Ag3 108.2(5) . . ? Cu1 C21 Ag3 74.9(2) 2 . ? Ag1 C21 Ag3 77.69(19) . . ? Ag2 C21 Ag3 136.3(3) . . ? C21 C22 C23 170.0(7) . . ? C21 C22 Ag1 66.6(4) . . ? C23 C22 Ag1 123.2(4) . . ? C30 C23 C24 117.4(6) . . ? C30 C23 C22 123.6(6) . . ? C24 C23 C22 119.0(6) . . ? C25 C24 C23 120.8(6) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C24 C25 C26 121.1(6) . . ? C24 C25 H25 119.5 . . ? C26 C25 H25 119.5 . . ? N3 C26 C29 121.8(7) . . ? N3 C26 C25 120.8(7) . . ? C29 C26 C25 117.3(6) . . ? N3 C27 H27A 109.5 . . ? N3 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N3 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N3 C28 H28A 109.5 . . ? N3 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N3 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C26 121.2(7) . . ? C30 C29 H29 119.4 . . ? C26 C29 H29 119.4 . . ? C29 C30 C23 122.1(6) . . ? C29 C30 H30 118.9 . . ? C23 C30 H30 118.9 . . ? C36 C31 C32 118.6(7) . . ? C36 C31 P1 120.5(6) . . ? C32 C31 P1 120.7(5) . . ? C33 C32 C31 120.9(7) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 120.4(8) . . ? C32 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C35 C34 C33 119.0(8) . . ? C35 C34 H34 120.5 . . ? C33 C34 H34 120.5 . . ? C36 C35 C34 120.6(7) . . ? C36 C35 H35 119.7 . . ? C34 C35 H35 119.7 . . ? C35 C36 C31 120.4(7) . . ? C35 C36 H36 119.8 . . ? C31 C36 H36 119.8 . . ? C42 C37 C38 119.9(6) . . ? C42 C37 P1 115.9(5) . . ? C38 C37 P1 124.1(5) . . ? C39 C38 C37 119.4(6) . . ? C39 C38 H38 120.3 . . ? C37 C38 H38 120.3 . . ? C40 C39 C38 120.1(6) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C41 C40 C39 120.7(6) . . ? C41 C40 P4 117.7(5) . 2 ? C39 C40 P4 121.6(5) . 2 ? C41 C40 H40 119.6 . . ? C39 C40 H40 119.6 . . ? C40 C41 C42 120.5(6) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C37 C42 C41 119.2(6) . . ? C37 C42 H42 120.4 . . ? C41 C42 H42 120.4 . . ? C48 C43 C44 117.7(6) . . ? C48 C43 P1 120.6(5) . . ? C44 C43 P1 121.7(5) . . ? C45 C44 C43 121.2(7) . . ? C45 C44 H44 119.4 . . ? C43 C44 H44 119.4 . . ? C46 C45 C44 120.5(7) . . ? C46 C45 H45 119.7 . . ? C44 C45 H45 119.7 . . ? C45 C46 C47 119.4(7) . . ? C45 C46 H46 120.3 . . ? C47 C46 H46 120.3 . . ? C46 C47 C48 119.9(7) . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C43 C48 C47 121.2(6) . . ? C43 C48 H48 119.4 . . ? C47 C48 H48 119.4 . . ? C50 C49 C54 118.7(7) . . ? C50 C49 P2 117.9(5) . . ? C54 C49 P2 123.1(6) . . ? C49 C50 C51 121.7(7) . . ? C49 C50 H50 119.1 . . ? C51 C50 H50 119.1 . . ? C50 C51 C52 117.8(8) . . ? C50 C51 H51 121.1 . . ? C52 C51 H51 121.1 . . ? C53 C52 C51 120.0(8) . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C54 C53 C52 120.9(8) . . ? C54 C53 H53 119.5 . . ? C52 C53 H53 119.5 . . ? C53 C54 C49 120.9(9) . . ? C53 C54 H54 119.6 . . ? C49 C54 H54 119.6 . . ? C56 C55 C60 118.0(8) . . ? C56 C55 P2 119.8(7) . . ? C60 C55 P2 122.2(6) . . ? C55 C56 C57 119.5(9) . . ? C55 C56 H56 120.3 . . ? C57 C56 H56 120.3 . . ? C58 C57 C56 121.7(9) . . ? C58 C57 H57 119.1 . . ? C56 C57 H57 119.1 . . ? C57 C58 C59 118.9(10) . . ? C57 C58 H58 120.6 . . ? C59 C58 H58 120.6 . . ? C58 C59 C60 121.1(11) . . ? C58 C59 H59 119.5 . . ? C60 C59 H59 119.5 . . ? C59 C60 C55 120.8(9) . . ? C59 C60 H60 119.6 . . ? C55 C60 H60 119.6 . . ? C66 C61 C62 119.1(6) . . ? C66 C61 P2 124.7(5) . . ? C62 C61 P2 116.2(5) . . ? C63 C62 C61 120.3(6) . . ? C63 C62 H62 119.8 . . ? C61 C62 H62 119.8 . . ? C64 C63 C62 120.7(6) . . ? C64 C63 H63 119.7 . . ? C62 C63 H63 119.7 . . ? C63 C64 C65 119.5(6) . . ? C63 C64 P3 118.5(5) . . ? C65 C64 P3 121.9(5) . . ? C64 C65 C66 120.1(6) . . ? C64 C65 H65 119.9 . . ? C66 C65 H65 119.9 . . ? C61 C66 C65 120.2(6) . . ? C61 C66 H66 119.9 . . ? C65 C66 H66 119.9 . . ? C72 C67 C68 119.3(7) . . ? C72 C67 P3 122.9(6) . . ? C68 C67 P3 117.7(6) . . ? C69 C68 C67 119.9(8) . . ? C69 C68 H68 120.0 . . ? C67 C68 H68 120.0 . . ? C70 C69 C68 121.4(9) . . ? C70 C69 H69 119.3 . . ? C68 C69 H69 119.3 . . ? C69 C70 C71 119.0(8) . . ? C69 C70 H70 120.5 . . ? C71 C70 H70 120.5 . . ? C70 C71 C72 120.5(9) . . ? C70 C71 H71 119.8 . . ? C72 C71 H71 119.8 . . ? C67 C72 C71 119.8(9) . . ? C67 C72 H72 120.1 . . ? C71 C72 H72 120.1 . . ? C78 C73 C74 118.5(7) . . ? C78 C73 P3 116.1(6) . . ? C74 C73 P3 125.3(6) . . ? C75 C74 C73 121.1(8) . . ? C75 C74 H74 119.5 . . ? C73 C74 H74 119.5 . . ? C74 C75 C76 119.6(9) . . ? C74 C75 H75 120.2 . . ? C76 C75 H75 120.2 . . ? C77 C76 C75 120.1(8) . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 120.8(8) . . ? C76 C77 H77 119.6 . . ? C78 C77 H77 119.6 . . ? C73 C78 C77 119.9(8) . . ? C73 C78 H78 120.1 . . ? C77 C78 H78 120.1 . . ? C84 C79 C80 117.7(6) . . ? C84 C79 P4 120.3(5) . . ? C80 C79 P4 121.6(5) . . ? C81 C80 C79 121.1(7) . . ? C81 C80 H80 119.4 . . ? C79 C80 H80 119.4 . . ? C82 C81 C80 119.9(7) . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C81 C82 C83 119.8(7) . . ? C81 C82 H82 120.1 . . ? C83 C82 H82 120.1 . . ? C84 C83 C82 120.3(8) . . ? C84 C83 H83 119.8 . . ? C82 C83 H83 119.8 . . ? C83 C84 C79 121.1(7) . . ? C83 C84 H84 119.5 . . ? C79 C84 H84 119.5 . . ? C86 C85 C90 118.8(6) . . ? C86 C85 P4 123.6(5) . . ? C90 C85 P4 117.5(5) . . ? C87 C86 C85 120.0(7) . . ? C87 C86 H86 120.0 . . ? C85 C86 H86 120.0 . . ? C88 C87 C86 121.1(7) . . ? C88 C87 H87 119.5 . . ? C86 C87 H87 119.5 . . ? C89 C88 C87 118.9(7) . . ? C89 C88 H88 120.5 . . ? C87 C88 H88 120.5 . . ? C88 C89 C90 120.9(7) . . ? C88 C89 H89 119.6 . . ? C90 C89 H89 119.6 . . ? C89 C90 C85 120.3(7) . . ? C89 C90 H90 119.9 . . ? C85 C90 H90 119.9 . . ? N4 C91 C92 179.0(11) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C94 C93 C98 119.0(9) . . ? C94 C93 P5 118.2(7) . . ? C98 C93 P5 122.6(7) . . ? C93 C94 C95 120.2(11) . . ? C93 C94 H94 119.9 . . ? C95 C94 H94 119.9 . . ? C94 C95 C96 116.7(13) . . ? C94 C95 H95 121.7 . . ? C96 C95 H95 121.7 . . ? C97 C96 C95 123.4(12) . . ? C97 C96 H96 118.3 . . ? C95 C96 H96 118.3 . . ? C96 C97 C98 119.3(12) . . ? C96 C97 H97 120.3 . . ? C98 C97 H97 120.3 . . ? C97 C98 C93 121.3(11) . . ? C97 C98 H98 119.3 . . ? C93 C98 H98 119.3 . . ? C100 C99 C104 118.4(7) . . ? C100 C99 P5 120.5(5) . . ? C104 C99 P5 120.5(6) . . ? C101 C100 C99 121.9(8) . . ? C101 C100 H100 119.1 . . ? C99 C100 H100 119.1 . . ? C100 C101 C102 120.3(10) . . ? C100 C101 H101 119.8 . . ? C102 C101 H101 119.8 . . ? C101 C102 C103 119.3(8) . . ? C101 C102 H102 120.4 . . ? C103 C102 H102 120.4 . . ? C104 C103 C102 121.0(8) . . ? C104 C103 H103 119.5 . . ? C102 C103 H103 119.5 . . ? C103 C104 C99 119.1(9) . . ? C103 C104 H104 120.4 . . ? C99 C104 H104 120.4 . . ? C110 C105 C106 118.0(6) . . ? C110 C105 P5 123.1(5) . . ? C106 C105 P5 118.8(5) . . ? C107 C106 C105 120.3(6) . . ? C107 C106 H106 119.9 . . ? C105 C106 H106 119.9 . . ? C106 C107 C108 121.1(6) . . ? C106 C107 H107 119.4 . . ? C108 C107 H107 119.4 . . ? C109 C108 C107 118.3(6) . . ? C109 C108 P6 124.0(5) . . ? C107 C108 P6 117.7(5) . . ? C110 C109 C108 121.1(7) . . ? C110 C109 H109 119.5 . . ? C108 C109 H109 119.5 . . ? C109 C110 C105 121.1(6) . . ? C109 C110 H110 119.5 . . ? C105 C110 H110 119.5 . . ? C112 C111 C116 119.1(7) . . ? C112 C111 P6 116.6(5) . . ? C116 C111 P6 124.3(6) . . ? C111 C112 C113 120.3(7) . . ? C111 C112 H112 119.8 . . ? C113 C112 H112 119.8 . . ? C114 C113 C112 119.8(8) . . ? C114 C113 H113 120.1 . . ? C112 C113 H113 120.1 . . ? C115 C114 C113 120.7(8) . . ? C115 C114 H114 119.7 . . ? C113 C114 H114 119.7 . . ? C114 C115 C116 119.5(7) . . ? C114 C115 H115 120.2 . . ? C116 C115 H115 120.2 . . ? C111 C116 C115 120.5(7) . . ? C111 C116 H116 119.8 . . ? C115 C116 H116 119.8 . . ? C122 C117 C118 118.6(7) . . ? C122 C117 P6 121.7(6) . . ? C118 C117 P6 119.8(6) . . ? C119 C118 C117 120.7(9) . . ? C119 C118 H118 119.7 . . ? C117 C118 H118 119.7 . . ? C120 C119 C118 120.7(9) . . ? C120 C119 H119 119.6 . . ? C118 C119 H119 119.6 . . ? C119 C120 C121 120.5(9) . . ? C119 C120 H120 119.7 . . ? C121 C120 H120 119.7 . . ? C120 C121 C122 119.1(9) . . ? C120 C121 H121 120.5 . . ? C122 C121 H121 120.5 . . ? C117 C122 C121 120.4(8) . . ? C117 C122 H122 119.8 . . ? C121 C122 H122 119.8 . . ? N5 C123 C124 179.3(11) . . ? C123 C124 H12A 109.5 . . ? C123 C124 H12B 109.5 . . ? H12A C124 H12B 109.5 . . ? C123 C124 H12C 109.5 . . ? H12A C124 H12C 109.5 . . ? H12B C124 H12C 109.5 . . ? Cl2A C125 Cl1A 118.4(12) . . ? Cl2A C125 H12D 107.7 . . ? Cl1A C125 H12D 107.7 . . ? Cl2A C125 H12E 107.7 . . ? Cl1A C125 H12E 107.7 . . ? H12D C125 H12E 107.1 . . ? C126 Cl1B C18 147.3(12) . 2_565 ? Cl1B C126 Cl2B 122.7(7) . . ? Cl1B C126 H12F 106.7 . . ? Cl2B C126 H12F 106.7 . . ? Cl1B C126 H12G 106.7 . . ? Cl2B C126 H12G 106.7 . . ? H12F C126 H12G 106.6 . . ? N6 C127 C128 160(2) . . ? C127 C128 H12H 109.5 . . ? C127 C128 H12I 109.5 . . ? H12H C128 H12I 109.5 . . ? C127 C128 H12J 109.5 . . ? H12H C128 H12J 109.5 . . ? H12I C128 H12J 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.15 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.883 _refine_diff_density_min -1.873 _refine_diff_density_rms 0.141 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 0.500 445 64 ' ' 2 0.357 0.844 0.287 7 0 ' ' 3 0.643 0.156 0.713 7 0 ' ' _platon_squeeze_details ; The contribution of the disordered solvent to the calculated structure factors was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990), implemented as the SQUEEZE option in PLATON (Spek, 2003). ; # start Validation Reply Form _vrf_PUBL222_GLOBAL ; PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min)Ratio RESPONSE: This is due to the disorder. The ratio was high since no acceptable additional disorder model could be found. ; _vrf_PUBL242_GLOBAL ; PROBLEM: Ueq as Compared to Neighbors for C125 and C125 RESPONSE: This is due to the disorder of CH~2~Cl~2~. No acceptable improvements to the used disorder model was found. ; _vrf_PUBL605_GLOBAL ; PROBLEM: Structure Contains Solvent Accessible VOIDS RESPONSE: The contribution of the missing solvent was taken into account using SQUEEZE routine in PLATON program. ; _vrf_PUBL780_GLOBAL ; PROBLEM: Coordinates do not Form a Properly Connected Set RESPONSE: The asymmetric unit contain only half a molecule. ; # end Validation Reply Form