# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year 2013 _journal_volume 49 _journal_page_first 3209 loop_ _publ_author_name 'Ping Peng.' 'Fang-Fang Li.' 'Faye L. Bowles' 'Venkata S. Pavan K. Neti' 'Alejandro J. Metta-Magana' 'Marilyn M. Olmstead' 'Alan L. Balch' 'Luis Echegoyen ' _publ_contact_author_name 'Marilyn M. Olmstead' _publ_contact_author_email mmolmstead@ucdavis.edu data_fb75 _database_code_depnum_ccdc_archive 'CCDC 935133' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 4a' _chemical_melting_point ? _chemical_formula_moiety ;C112 H52 Ag2 F6 N4 O22 S2, 5(C7 H8)' ; _chemical_formula_sum 'C147 H92 Ag2 F6 N4 O22 S2' _chemical_formula_weight 2660.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.9772 1.2917 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1206 0.1480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F -0.0053 0.0125 '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 13.563(4) _cell_length_b 14.330(3) _cell_length_c 15.134(3) _cell_angle_alpha 72.722(11) _cell_angle_beta 76.995(18) _cell_angle_gamma 88.831(14) _cell_volume 2733.2(11) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9789 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 37.96 _exptl_crystal_description parallelepiped _exptl_crystal_colour yellow _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1358 _exptl_absorpt_coefficient_mu 0.609 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.971 _exptl_absorpt_correction_T_max 0.995 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type Synchrotron _diffrn_radiation_source 'Advanced Light source station 11.3.1' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker Apex II' _diffrn_measurement_method '\w and \f' _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 45444 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0295 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 29.05 _reflns_number_total 11158 _reflns_number_gt 10100 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex2 (Bruker, 2009)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL, XP (Sheldrick, 1997)' _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. Two peaks with residual electron density > 1.0 e \%A^-3^ were not assigned due to lack of a logical chemical assigment. One reflection (0 0 1) was omitted that was probably obscured by the beamstop. One molecule of toluene resides on a special position and was restrained in the refinement to be the SAME as a full molecule of toluene in the same structure. ; _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^)+(0.0510P)^2^+3.1074P] 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 11158 _refine_ls_number_parameters 864 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.0390 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.0955 _refine_ls_wR_factor_gt 0.0929 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.264510(13) 0.119645(11) 0.657677(12) 0.02087(6) Uani 1 1 d . . . O1 O 0.87487(13) 0.56114(12) 0.16219(11) 0.0235(3) Uani 1 1 d . . . O2 O 0.76644(12) 0.61041(11) 0.06681(11) 0.0194(3) Uani 1 1 d . . . O3 O 0.71352(12) 0.83533(11) 0.18443(11) 0.0187(3) Uani 1 1 d . . . O4 O 0.84360(12) 0.79272(11) 0.08542(11) 0.0193(3) Uani 1 1 d . . . O5 O 0.30054(13) 0.54106(12) 0.15597(11) 0.0233(3) Uani 1 1 d . . . O6 O 0.20471(13) 0.65416(11) 0.20613(11) 0.0213(3) Uani 1 1 d . . . O7 O 0.08840(13) 0.45270(13) 0.44984(12) 0.0251(4) Uani 1 1 d . . . O8 O 0.08490(12) 0.46301(12) 0.29948(11) 0.0223(3) Uani 1 1 d . . . O9 O 0.10064(14) 0.12212(14) 0.74920(13) 0.0321(4) Uani 1 1 d . . . O10 O -0.08156(16) 0.11871(16) 0.80818(15) 0.0406(5) Uani 1 1 d . . . O11 O -0.01070(15) 0.05320(14) 0.67771(14) 0.0354(4) Uani 1 1 d . . . S1 S 0.00075(5) 0.11965(5) 0.72947(5) 0.02811(13) Uani 1 1 d . . . F1 F 0.07372(13) 0.24511(13) 0.56547(12) 0.0424(4) Uani 1 1 d . . . F2 F 0.01707(15) 0.31142(12) 0.67715(14) 0.0468(4) Uani 1 1 d . . . F3 F -0.08794(14) 0.25268(14) 0.61735(14) 0.0487(5) Uani 1 1 d . . . N1 N 0.41033(14) 0.01793(13) 0.65588(13) 0.0176(4) Uani 1 1 d . . . N2 N 0.24480(14) 0.02481(13) 0.55848(13) 0.0180(4) Uani 1 1 d . . . C1 C 0.29495(15) 0.32406(14) 0.62012(14) 0.0135(4) Uani 1 1 d . . . C2 C 0.37708(16) 0.26549(14) 0.60716(14) 0.0139(4) Uani 1 1 d . . . C3 C 0.45781(16) 0.26169(14) 0.65851(14) 0.0133(4) Uani 1 1 d . . . C4 C 0.45351(15) 0.31441(14) 0.72252(14) 0.0132(4) Uani 1 1 d . . . C5 C 0.54322(16) 0.36493(14) 0.72266(14) 0.0131(4) Uani 1 1 d . . . C6 C 0.63463(16) 0.35608(14) 0.66369(14) 0.0135(4) Uani 1 1 d . . . C7 C 0.63731(16) 0.30157(14) 0.59856(14) 0.0136(4) Uani 1 1 d . . . C8 C 0.55089(16) 0.25203(14) 0.59783(14) 0.0138(4) Uani 1 1 d . . . C9 C 0.53106(16) 0.23756(14) 0.50981(14) 0.0137(4) Uani 1 1 d . . . C10 C 0.42326(16) 0.26015(14) 0.51391(14) 0.0136(4) Uani 1 1 d . . . C11 C 0.38945(16) 0.31774(14) 0.43690(14) 0.0136(4) Uani 1 1 d . . . C12 C 0.30527(15) 0.37686(14) 0.44918(14) 0.0137(4) Uani 1 1 d . . . C13 C 0.31657(15) 0.46173(14) 0.36159(14) 0.0132(4) Uani 1 1 d . . . C14 C 0.28566(15) 0.56361(14) 0.37929(14) 0.0135(4) Uani 1 1 d . . . C15 C 0.42075(16) 0.45831(14) 0.30628(14) 0.0133(4) Uani 1 1 d . . . C16 C 0.46115(16) 0.36807(14) 0.34780(14) 0.0133(4) Uani 1 1 d . . . C17 C 0.56428(16) 0.35992(14) 0.33928(14) 0.0134(4) Uani 1 1 d . . . C18 C 0.60822(15) 0.29279(14) 0.41395(14) 0.0132(4) Uani 1 1 d . . . C19 C 0.69248(15) 0.35171(14) 0.42244(14) 0.0136(4) Uani 1 1 d . . . C20 C 0.70899(15) 0.35220(14) 0.50973(14) 0.0135(4) Uani 1 1 d . . . C21 C 0.75004(15) 0.43765(15) 0.52043(14) 0.0135(4) Uani 1 1 d . . . C22 C 0.76591(15) 0.52329(15) 0.44552(14) 0.0141(4) Uani 1 1 d . . . C23 C 0.73847(15) 0.61702(14) 0.46060(14) 0.0137(4) Uani 1 1 d . . . C24 C 0.74776(15) 0.52387(14) 0.35664(14) 0.0132(4) Uani 1 1 d . . . C25 C 0.70944(15) 0.44011(15) 0.34605(14) 0.0134(4) Uani 1 1 d . . . C26 C 0.62964(15) 0.44544(15) 0.29409(14) 0.0137(4) Uani 1 1 d . . . C27 C 0.48516(16) 0.54105(14) 0.26205(14) 0.0133(4) Uani 1 1 d . . . C28 C 0.59108(16) 0.53370(14) 0.25388(13) 0.0131(4) Uani 1 1 d . . . C29 C 0.63499(15) 0.62888(14) 0.25095(14) 0.0132(4) Uani 1 1 d . . . C30 C 0.72169(15) 0.62340(14) 0.30691(14) 0.0138(4) Uani 1 1 d . . . C31 C 0.74241(16) 0.66633(15) 0.19971(14) 0.0141(4) Uani 1 1 d . . . C32 C 0.80396(16) 0.60591(15) 0.14168(14) 0.0158(4) Uani 1 1 d . . . C33 C 0.82283(19) 0.56134(17) 0.00045(16) 0.0242(5) Uani 1 1 d . . . H33A H 0.7773 0.5453 -0.0363 0.029 Uiso 1 1 calc R . . H33B H 0.8474 0.4993 0.0365 0.029 Uiso 1 1 calc R . . C34 C 0.9113(2) 0.6251(2) -0.06659(18) 0.0310(5) Uani 1 1 d . . . H34A H 0.9475 0.5910 -0.1106 0.047 Uiso 1 1 calc R . . H34B H 0.9573 0.6396 -0.0303 0.047 Uiso 1 1 calc R . . H34C H 0.8871 0.6863 -0.1026 0.047 Uiso 1 1 calc R . . C35 C 0.76369(16) 0.77494(15) 0.15701(14) 0.0159(4) Uani 1 1 d . . . C36 C 0.87231(18) 0.89581(15) 0.03477(16) 0.0218(5) Uani 1 1 d . . . H36A H 0.8817 0.9312 0.0796 0.026 Uiso 1 1 calc R . . H36B H 0.8193 0.9272 0.0021 0.026 Uiso 1 1 calc R . . C37 C 0.9695(2) 0.89741(19) -0.03582(19) 0.0323(6) Uani 1 1 d . . . H37A H 0.9893 0.9649 -0.0753 0.048 Uiso 1 1 calc R . . H37B H 0.9604 0.8576 -0.0763 0.048 Uiso 1 1 calc R . . H37C H 1.0225 0.8708 -0.0022 0.048 Uiso 1 1 calc R . . C38 C 0.23287(16) 0.51896(14) 0.32293(14) 0.0144(4) Uani 1 1 d . . . C39 C 0.25173(16) 0.57094(15) 0.21731(15) 0.0163(4) Uani 1 1 d . . . C40 C 0.20207(19) 0.71034(17) 0.10888(16) 0.0244(5) Uani 1 1 d . . . H40A H 0.2670 0.7055 0.0652 0.029 Uiso 1 1 calc R . . H40B H 0.1932 0.7801 0.1048 0.029 Uiso 1 1 calc R . . C41 C 0.1161(2) 0.6716(2) 0.07982(19) 0.0310(5) Uani 1 1 d . . . H41A H 0.1147 0.7098 0.0146 0.047 Uiso 1 1 calc R . . H41B H 0.0519 0.6770 0.1229 0.047 Uiso 1 1 calc R . . H41C H 0.1257 0.6028 0.0830 0.047 Uiso 1 1 calc R . . C42 C 0.12644(16) 0.47537(15) 0.36701(15) 0.0169(4) Uani 1 1 d . . . C43 C -0.01849(18) 0.4190(2) 0.33234(18) 0.0286(5) Uani 1 1 d . . . H43A H -0.0557 0.4430 0.2813 0.034 Uiso 1 1 calc R . . H43B H -0.0544 0.4387 0.3881 0.034 Uiso 1 1 calc R . . C44 C -0.0168(2) 0.3100(2) 0.3590(2) 0.0360(6) Uani 1 1 d . . . H44A H -0.0863 0.2819 0.3778 0.054 Uiso 1 1 calc R . . H44B H 0.0163 0.2861 0.4122 0.054 Uiso 1 1 calc R . . H44C H 0.0208 0.2906 0.3044 0.054 Uiso 1 1 calc R . . C45 C 0.48994(18) 0.00286(15) 0.69630(16) 0.0195(4) Uani 1 1 d . . . H45 H 0.5039 0.0470 0.7285 0.023 Uiso 1 1 calc R . . C46 C 0.55265(17) -0.07380(15) 0.69326(16) 0.0192(4) Uani 1 1 d . . . H46 H 0.6086 -0.0810 0.7225 0.023 Uiso 1 1 calc R . . C47 C 0.53427(17) -0.14076(15) 0.64754(15) 0.0175(4) Uani 1 1 d . . . H47 H 0.5767 -0.1940 0.6452 0.021 Uiso 1 1 calc R . . C48 C 0.45204(16) -0.12714(14) 0.60554(14) 0.0147(4) Uani 1 1 d . . . C49 C 0.39476(16) -0.04674(14) 0.61211(14) 0.0142(4) Uani 1 1 d . . . C50 C 0.40554(16) -0.18086(14) 0.55167(14) 0.0144(4) Uani 1 1 d . . . C51 C 0.31350(16) -0.04268(14) 0.56316(14) 0.0150(4) Uani 1 1 d . . . C52 C 0.31945(16) -0.11982(14) 0.52385(14) 0.0154(4) Uani 1 1 d . . . C53 C 0.24828(17) -0.12466(15) 0.47198(15) 0.0183(4) Uani 1 1 d . . . H53 H 0.2488 -0.1746 0.4423 0.022 Uiso 1 1 calc R . . C54 C 0.17623(18) -0.05413(16) 0.46493(16) 0.0209(4) Uani 1 1 d . . . H54 H 0.1270 -0.0551 0.4293 0.025 Uiso 1 1 calc R . . C55 C 0.17551(18) 0.01781(16) 0.50950(16) 0.0205(4) Uani 1 1 d . . . H55 H 0.1241 0.0638 0.5052 0.025 Uiso 1 1 calc R . . C56 C 0.0003(2) 0.2386(2) 0.6434(2) 0.0350(6) Uani 1 1 d . . . C57 C 0.6954(2) 0.2727(2) 0.14238(17) 0.0300(5) Uani 1 1 d D . . C58 C 0.6832(2) 0.1805(2) 0.13131(18) 0.0334(6) Uani 1 1 d D . . H58 H 0.6298 0.1681 0.1044 0.040 Uiso 1 1 calc R . . C59 C 0.7471(2) 0.1075(2) 0.15870(19) 0.0387(7) Uani 1 1 d D . . H59 H 0.7388 0.0459 0.1490 0.046 Uiso 1 1 calc R . . C60 C 0.8233(2) 0.1231(2) 0.2002(2) 0.0389(7) Uani 1 1 d D . . H60 H 0.8666 0.0721 0.2203 0.047 Uiso 1 1 calc R . . C61 C 0.8366(2) 0.2134(2) 0.2125(2) 0.0386(6) Uani 1 1 d D . . H61 H 0.8893 0.2246 0.2406 0.046 Uiso 1 1 calc R . . C62 C 0.7730(2) 0.2875(2) 0.18386(19) 0.0349(6) Uani 1 1 d D . . H62 H 0.7826 0.3493 0.1927 0.042 Uiso 1 1 calc R . . C63 C 0.6281(2) 0.3532(2) 0.1075(2) 0.0397(7) Uani 1 1 d D . . H63A H 0.6483 0.4128 0.1194 0.059 Uiso 1 1 calc R . . H63B H 0.5576 0.3336 0.1413 0.059 Uiso 1 1 calc R . . H63C H 0.6345 0.3656 0.0392 0.059 Uiso 1 1 calc R . . C64 C 0.3501(2) 0.2478(2) 0.0932(2) 0.0367(6) Uani 1 1 d . . . C65 C 0.2968(2) 0.1602(2) 0.1120(2) 0.0420(7) Uani 1 1 d . . . H65 H 0.3120 0.1244 0.0674 0.050 Uiso 1 1 calc R . . C66 C 0.2230(3) 0.1236(2) 0.1930(3) 0.0451(8) Uani 1 1 d . . . H66 H 0.1872 0.0635 0.2037 0.054 Uiso 1 1 calc R . . C67 C 0.2004(3) 0.1742(3) 0.2591(2) 0.0468(8) Uani 1 1 d . . . H67 H 0.1492 0.1492 0.3155 0.056 Uiso 1 1 calc R . . C68 C 0.2536(3) 0.2620(2) 0.2421(2) 0.0440(7) Uani 1 1 d . . . H68 H 0.2390 0.2972 0.2873 0.053 Uiso 1 1 calc R . . C69 C 0.3275(2) 0.2982(2) 0.1596(2) 0.0381(6) Uani 1 1 d . . . H69 H 0.3632 0.3585 0.1483 0.046 Uiso 1 1 calc R . . C70 C 0.4301(3) 0.2863(3) 0.0024(3) 0.0563(9) Uani 1 1 d . . . H70A H 0.4071 0.2738 -0.0502 0.084 Uiso 1 1 calc R . . H70B H 0.4932 0.2534 0.0093 0.084 Uiso 1 1 calc R . . H70C H 0.4421 0.3569 -0.0111 0.084 Uiso 1 1 calc R . . C71 C 0.4691(5) -0.0359(4) 0.0491(4) 0.0410(14) Uani 0.50 1 d PD A -1 C72 C 0.5685(9) -0.0158(12) 0.0513(10) 0.040(3) Uani 0.50 1 d PD A -1 H72A H 0.5934 -0.0502 0.1053 0.047 Uiso 0.50 1 calc PR A -1 C73 C 0.6317(5) 0.0528(4) -0.0228(4) 0.0464(15) Uani 0.50 1 d PD A -1 H73A H 0.6992 0.0646 -0.0195 0.056 Uiso 0.50 1 calc PR A -1 C74 C 0.5971(9) 0.1042(11) -0.1017(9) 0.059(4) Uani 0.50 1 d PD A -1 H74A H 0.6410 0.1501 -0.1537 0.071 Uiso 0.50 1 calc PR A -1 C75 C 0.4974(6) 0.0880(5) -0.1038(4) 0.054(2) Uani 0.50 1 d PD A -1 H75A H 0.4717 0.1254 -0.1562 0.064 Uiso 0.50 1 calc PR A -1 C76 C 0.4352(11) 0.0180(14) -0.0306(9) 0.048(4) Uani 0.50 1 d PD A -1 H76A H 0.3679 0.0061 -0.0346 0.058 Uiso 0.50 1 calc PR A -1 C77 C 0.4015(9) -0.1123(12) 0.1285(10) 0.057(4) Uani 0.50 1 d PD A -1 H77A H 0.4389 -0.1433 0.1771 0.086 Uiso 0.50 1 calc PR A -1 H77B H 0.3790 -0.1619 0.1036 0.086 Uiso 0.50 1 calc PR A -1 H77C H 0.3424 -0.0817 0.1568 0.086 Uiso 0.50 1 calc PR A -1 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 0.02427(10) 0.01477(9) 0.02765(10) -0.01056(7) -0.00852(7) 0.00098(6) O1 0.0226(8) 0.0286(8) 0.0182(8) -0.0067(6) -0.0034(6) 0.0075(7) O2 0.0213(8) 0.0221(8) 0.0176(7) -0.0100(6) -0.0046(6) 0.0013(6) O3 0.0195(8) 0.0155(7) 0.0196(7) -0.0042(6) -0.0027(6) -0.0008(6) O4 0.0207(8) 0.0144(7) 0.0183(7) -0.0039(6) 0.0038(6) -0.0056(6) O5 0.0244(9) 0.0282(8) 0.0179(8) -0.0077(7) -0.0052(6) 0.0066(7) O6 0.0286(9) 0.0178(7) 0.0183(8) -0.0041(6) -0.0088(6) 0.0043(6) O7 0.0209(8) 0.0329(9) 0.0209(8) -0.0073(7) -0.0040(7) -0.0050(7) O8 0.0152(8) 0.0318(9) 0.0208(8) -0.0080(7) -0.0052(6) -0.0038(6) O9 0.0280(10) 0.0409(10) 0.0324(10) -0.0142(8) -0.0128(8) 0.0053(8) O10 0.0347(11) 0.0454(12) 0.0361(11) -0.0090(9) -0.0014(9) 0.0052(9) O11 0.0348(11) 0.0354(10) 0.0422(11) -0.0174(9) -0.0137(9) 0.0002(8) S1 0.0249(3) 0.0305(3) 0.0298(3) -0.0092(2) -0.0080(2) 0.0027(2) F1 0.0406(10) 0.0484(10) 0.0314(8) -0.0035(7) -0.0051(7) -0.0064(8) F2 0.0549(11) 0.0303(8) 0.0574(11) -0.0166(8) -0.0124(9) 0.0010(8) F3 0.0391(10) 0.0489(10) 0.0558(11) -0.0031(9) -0.0240(9) 0.0076(8) N1 0.0229(10) 0.0121(8) 0.0188(9) -0.0047(7) -0.0065(7) -0.0007(7) N2 0.0210(9) 0.0136(8) 0.0208(9) -0.0059(7) -0.0067(7) 0.0017(7) C1 0.0131(10) 0.0125(9) 0.0137(9) -0.0033(7) -0.0012(7) -0.0045(7) C2 0.0160(10) 0.0105(8) 0.0149(9) -0.0025(7) -0.0042(8) -0.0031(7) C3 0.0159(10) 0.0094(8) 0.0131(9) -0.0007(7) -0.0038(8) -0.0013(7) C4 0.0148(10) 0.0121(9) 0.0108(9) -0.0006(7) -0.0026(7) -0.0015(7) C5 0.0159(10) 0.0118(9) 0.0115(9) -0.0021(7) -0.0047(7) -0.0002(7) C6 0.0160(10) 0.0115(9) 0.0133(9) -0.0019(7) -0.0062(8) 0.0006(7) C7 0.0158(10) 0.0117(9) 0.0137(9) -0.0035(7) -0.0050(8) 0.0020(7) C8 0.0181(10) 0.0095(8) 0.0140(9) -0.0025(7) -0.0055(8) 0.0010(7) C9 0.0157(10) 0.0114(8) 0.0139(9) -0.0033(7) -0.0036(8) -0.0018(7) C10 0.0164(10) 0.0103(8) 0.0150(9) -0.0049(7) -0.0036(8) -0.0023(7) C11 0.0151(10) 0.0126(9) 0.0143(9) -0.0061(7) -0.0029(8) -0.0026(7) C12 0.0137(10) 0.0118(9) 0.0165(10) -0.0043(7) -0.0052(8) -0.0025(7) C13 0.0152(10) 0.0117(9) 0.0136(9) -0.0044(7) -0.0041(8) -0.0006(7) C14 0.0144(10) 0.0124(9) 0.0145(9) -0.0044(7) -0.0044(8) 0.0004(7) C15 0.0155(10) 0.0143(9) 0.0120(9) -0.0058(7) -0.0046(7) 0.0003(7) C16 0.0165(10) 0.0126(9) 0.0124(9) -0.0058(7) -0.0038(8) -0.0008(7) C17 0.0173(10) 0.0122(9) 0.0120(9) -0.0060(7) -0.0029(8) 0.0002(7) C18 0.0140(10) 0.0127(9) 0.0133(9) -0.0050(7) -0.0021(7) -0.0005(7) C19 0.0128(10) 0.0138(9) 0.0153(9) -0.0064(8) -0.0024(7) 0.0017(7) C20 0.0122(9) 0.0134(9) 0.0149(9) -0.0043(7) -0.0033(7) 0.0022(7) C21 0.0117(9) 0.0147(9) 0.0148(9) -0.0054(7) -0.0029(7) 0.0010(7) C22 0.0120(9) 0.0152(9) 0.0155(10) -0.0054(8) -0.0030(7) 0.0002(7) C23 0.0114(9) 0.0129(9) 0.0165(10) -0.0043(7) -0.0025(7) -0.0035(7) C24 0.0100(9) 0.0146(9) 0.0132(9) -0.0036(7) 0.0000(7) -0.0009(7) C25 0.0117(9) 0.0147(9) 0.0136(9) -0.0053(7) -0.0014(7) 0.0005(7) C26 0.0142(10) 0.0157(9) 0.0122(9) -0.0065(7) -0.0020(7) -0.0005(8) C27 0.0163(10) 0.0142(9) 0.0101(9) -0.0039(7) -0.0042(7) 0.0000(7) C28 0.0161(10) 0.0136(9) 0.0097(9) -0.0042(7) -0.0020(7) -0.0012(7) C29 0.0138(10) 0.0129(9) 0.0122(9) -0.0028(7) -0.0026(7) -0.0018(7) C30 0.0139(10) 0.0137(9) 0.0137(9) -0.0039(7) -0.0030(7) -0.0017(7) C31 0.0144(10) 0.0152(9) 0.0113(9) -0.0031(7) -0.0013(7) -0.0017(7) C32 0.0159(10) 0.0146(9) 0.0136(9) -0.0020(7) 0.0004(8) -0.0040(8) C33 0.0290(13) 0.0261(11) 0.0195(11) -0.0126(9) -0.0021(9) 0.0010(10) C34 0.0328(14) 0.0369(14) 0.0210(12) -0.0104(10) 0.0009(10) 0.0012(11) C35 0.0179(10) 0.0167(10) 0.0135(9) -0.0042(8) -0.0045(8) -0.0022(8) C36 0.0266(12) 0.0133(10) 0.0215(11) -0.0022(8) -0.0013(9) -0.0071(8) C37 0.0350(15) 0.0242(12) 0.0299(13) -0.0061(10) 0.0069(11) -0.0104(10) C38 0.0155(10) 0.0144(9) 0.0149(10) -0.0055(8) -0.0049(8) 0.0001(8) C39 0.0160(10) 0.0166(9) 0.0175(10) -0.0048(8) -0.0066(8) -0.0006(8) C40 0.0305(13) 0.0215(11) 0.0192(11) -0.0006(9) -0.0092(9) 0.0022(9) C41 0.0328(14) 0.0358(13) 0.0269(12) -0.0075(10) -0.0145(11) 0.0041(11) C42 0.0172(10) 0.0154(9) 0.0191(10) -0.0052(8) -0.0063(8) 0.0023(8) C43 0.0131(11) 0.0449(14) 0.0285(12) -0.0113(11) -0.0053(9) -0.0043(10) C44 0.0270(14) 0.0436(15) 0.0376(15) -0.0139(12) -0.0043(11) -0.0121(12) C45 0.0263(12) 0.0148(9) 0.0203(10) -0.0065(8) -0.0092(9) -0.0016(8) C46 0.0219(11) 0.0167(10) 0.0216(10) -0.0065(8) -0.0092(9) 0.0000(8) C47 0.0187(11) 0.0150(9) 0.0198(10) -0.0060(8) -0.0056(8) 0.0006(8) C48 0.0180(10) 0.0121(9) 0.0133(9) -0.0034(7) -0.0025(8) -0.0016(8) C49 0.0162(10) 0.0113(9) 0.0140(9) -0.0029(7) -0.0023(8) -0.0022(7) C50 0.0169(10) 0.0117(9) 0.0159(9) -0.0052(7) -0.0052(8) 0.0004(7) C51 0.0183(10) 0.0114(9) 0.0141(9) -0.0026(7) -0.0029(8) -0.0011(8) C52 0.0186(11) 0.0122(9) 0.0141(9) -0.0025(7) -0.0030(8) -0.0008(8) C53 0.0199(11) 0.0162(9) 0.0205(10) -0.0067(8) -0.0065(8) 0.0002(8) C54 0.0217(11) 0.0195(10) 0.0243(11) -0.0068(9) -0.0109(9) 0.0019(9) C55 0.0216(11) 0.0162(10) 0.0254(11) -0.0067(8) -0.0087(9) 0.0044(8) C56 0.0334(15) 0.0340(14) 0.0386(15) -0.0086(11) -0.0133(12) 0.0004(11) C57 0.0304(13) 0.0374(14) 0.0200(11) -0.0104(10) 0.0009(10) 0.0019(11) C58 0.0345(15) 0.0396(14) 0.0225(12) -0.0067(11) -0.0020(10) -0.0074(12) C59 0.0477(18) 0.0289(13) 0.0290(14) -0.0036(11) 0.0061(12) -0.0060(12) C60 0.0316(15) 0.0427(16) 0.0277(13) 0.0021(12) 0.0051(11) 0.0066(12) C61 0.0282(14) 0.0587(18) 0.0282(13) -0.0141(13) -0.0036(11) 0.0008(13) C62 0.0349(15) 0.0451(15) 0.0274(13) -0.0191(12) -0.0015(11) 0.0009(12) C63 0.0440(17) 0.0485(17) 0.0313(14) -0.0182(13) -0.0106(12) 0.0102(13) C64 0.0317(15) 0.0431(15) 0.0405(15) -0.0128(12) -0.0191(12) 0.0114(12) C65 0.0453(18) 0.0443(16) 0.0537(18) -0.0279(15) -0.0294(15) 0.0139(14) C66 0.0411(17) 0.0322(14) 0.065(2) -0.0090(14) -0.0262(16) 0.0031(12) C67 0.0399(17) 0.0523(18) 0.0404(16) 0.0007(14) -0.0144(13) 0.0142(14) C68 0.0472(18) 0.0530(18) 0.0461(17) -0.0267(15) -0.0254(15) 0.0243(15) C69 0.0353(15) 0.0331(14) 0.0552(18) -0.0182(13) -0.0234(14) 0.0096(12) C70 0.0376(18) 0.080(3) 0.0469(19) -0.0101(18) -0.0130(15) 0.0108(17) C71 0.057(4) 0.033(3) 0.045(3) -0.022(3) -0.024(3) 0.018(3) C72 0.064(6) 0.030(4) 0.041(5) -0.020(5) -0.033(4) 0.023(4) C73 0.069(5) 0.032(3) 0.045(3) -0.018(3) -0.020(3) 0.010(3) C74 0.105(10) 0.032(5) 0.046(6) -0.015(4) -0.024(5) 0.021(5) C75 0.097(6) 0.040(3) 0.040(3) -0.020(3) -0.040(4) 0.030(4) C76 0.065(6) 0.049(6) 0.057(8) -0.035(5) -0.043(5) 0.028(4) C77 0.052(6) 0.048(6) 0.075(9) -0.015(6) -0.028(5) 0.008(4) _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 O9 2.345(2) . ? Ag1 N2 2.3620(18) . ? Ag1 N1 2.433(2) . ? Ag1 C2 2.437(2) . ? O1 C32 1.193(3) . ? O2 C32 1.327(3) . ? O2 C33 1.463(3) . ? O3 C35 1.203(3) . ? O4 C35 1.316(3) . ? O4 C36 1.462(2) . ? O5 C39 1.196(3) . ? O6 C39 1.325(3) . ? O6 C40 1.461(3) . ? O7 C42 1.190(3) . ? O8 C42 1.328(3) . ? O8 C43 1.465(3) . ? O9 S1 1.4546(19) . ? O10 S1 1.435(2) . ? O11 S1 1.431(2) . ? S1 C56 1.812(3) . ? F1 C56 1.342(3) . ? F2 C56 1.335(3) . ? F3 C56 1.336(3) . ? N1 C49 1.333(3) . ? N1 C45 1.340(3) . ? N2 C51 1.327(3) . ? N2 C55 1.343(3) . ? C1 C2 1.395(3) . ? C1 C23 1.425(3) 2_666 ? C1 C30 1.487(3) 2_666 ? C2 C10 1.433(3) . ? C2 C3 1.470(3) . ? C3 C4 1.386(3) . ? C3 C8 1.415(3) . ? C4 C5 1.429(3) . ? C4 C29 1.483(3) 2_666 ? C5 C6 1.383(3) . ? C5 C27 1.463(3) 2_666 ? C6 C7 1.422(3) . ? C6 C14 1.485(3) 2_666 ? C7 C8 1.386(3) . ? C7 C20 1.463(3) . ? C8 C9 1.489(3) . ? C9 C10 1.483(3) . ? C9 C50 1.525(3) 2_656 ? C9 C18 1.579(3) . ? C10 C11 1.380(3) . ? C11 C12 1.419(3) . ? C11 C16 1.465(3) . ? C12 C23 1.389(3) 2_666 ? C12 C13 1.489(3) . ? C13 C15 1.479(3) . ? C13 C38 1.510(3) . ? C13 C14 1.592(3) . ? C14 C21 1.480(3) 2_666 ? C14 C6 1.485(3) 2_666 ? C14 C38 1.506(3) . ? C15 C27 1.387(3) . ? C15 C16 1.418(3) . ? C16 C17 1.381(3) . ? C17 C26 1.424(3) . ? C17 C18 1.481(3) . ? C18 C19 1.485(3) . ? C18 C50 1.533(3) 2_656 ? C19 C20 1.391(3) . ? C19 C25 1.420(3) . ? C20 C21 1.422(3) . ? C21 C22 1.383(3) . ? C21 C14 1.480(3) 2_666 ? C22 C24 1.419(3) . ? C22 C23 1.455(3) . ? C23 C12 1.389(3) 2_666 ? C23 C1 1.425(3) 2_666 ? C24 C25 1.383(3) . ? C24 C30 1.479(3) . ? C25 C26 1.463(3) . ? C26 C28 1.379(3) . ? C27 C28 1.418(3) . ? C27 C5 1.463(3) 2_666 ? C28 C29 1.484(3) . ? C29 C4 1.483(3) 2_666 ? C29 C31 1.513(3) . ? C29 C30 1.585(3) . ? C30 C1 1.487(3) 2_666 ? C30 C31 1.516(3) . ? C31 C35 1.503(3) . ? C31 C32 1.520(3) . ? C33 C34 1.500(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C36 C37 1.494(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C42 1.508(3) . ? C38 C39 1.514(3) . ? C40 C41 1.505(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C43 C44 1.493(4) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.381(3) . ? C45 H45 0.9500 . ? C46 C47 1.394(3) . ? C46 H46 0.9500 . ? C47 C48 1.387(3) . ? C47 H47 0.9500 . ? C48 C49 1.392(3) . ? C48 C50 1.510(3) . ? C49 C51 1.451(3) . ? C50 C52 1.505(3) . ? C50 C9 1.525(3) 2_656 ? C50 C18 1.533(3) 2_656 ? C51 C52 1.396(3) . ? C52 C53 1.389(3) . ? C53 C54 1.389(3) . ? C53 H53 0.9500 . ? C54 C55 1.388(3) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C57 C62 1.391(4) . ? C57 C58 1.399(4) . ? C57 C63 1.501(4) . ? C58 C59 1.373(4) . ? C58 H58 0.9500 . ? C59 C60 1.378(4) . ? C59 H59 0.9500 . ? C60 C61 1.381(4) . ? C60 H60 0.9500 . ? C61 C62 1.384(4) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65 1.382(4) . ? C64 C69 1.382(4) . ? C64 C70 1.508(5) . ? C65 C66 1.367(5) . ? C65 H65 0.9500 . ? C66 C67 1.379(5) . ? C66 H66 0.9500 . ? C67 C68 1.390(5) . ? C67 H67 0.9500 . ? C68 C69 1.381(5) . ? C68 H68 0.9500 . ? C69 H69 0.9500 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C72 1.394(9) . ? C71 C76 1.394(9) . ? C71 C77 1.499(9) . ? C72 C73 1.381(9) . ? C72 H72A 0.9500 . ? C73 C74 1.379(9) . ? C73 H73A 0.9500 . ? C74 C75 1.386(9) . ? C74 H74A 0.9500 . ? C75 C76 1.378(9) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 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 O9 Ag1 N2 104.42(7) . . ? O9 Ag1 N1 140.26(6) . . ? N2 Ag1 N1 75.49(6) . . ? O9 Ag1 C2 118.90(7) . . ? N2 Ag1 C2 124.34(7) . . ? N1 Ag1 C2 90.02(7) . . ? C32 O2 C33 115.93(18) . . ? C35 O4 C36 116.16(17) . . ? C39 O6 C40 116.76(18) . . ? C42 O8 C43 115.26(18) . . ? S1 O9 Ag1 132.54(11) . . ? O11 S1 O10 116.11(13) . . ? O11 S1 O9 113.99(12) . . ? O10 S1 O9 114.31(12) . . ? O11 S1 C56 103.10(13) . . ? O10 S1 C56 105.00(13) . . ? O9 S1 C56 102.04(12) . . ? C49 N1 C45 115.48(18) . . ? C49 N1 Ag1 106.49(14) . . ? C45 N1 Ag1 137.28(15) . . ? C51 N2 C55 115.73(18) . . ? C51 N2 Ag1 109.03(14) . . ? C55 N2 Ag1 134.74(15) . . ? C2 C1 C23 119.47(18) . 2_666 ? C2 C1 C30 122.39(18) . 2_666 ? C23 C1 C30 108.39(17) 2_666 2_666 ? C1 C2 C10 120.05(18) . . ? C1 C2 C3 120.77(18) . . ? C10 C2 C3 107.74(18) . . ? C1 C2 Ag1 91.22(13) . . ? C10 C2 Ag1 97.38(12) . . ? C3 C2 Ag1 116.21(13) . . ? C4 C3 C8 120.90(18) . . ? C4 C3 C2 121.09(19) . . ? C8 C3 C2 108.17(17) . . ? C3 C4 C5 119.32(19) . . ? C3 C4 C29 122.71(18) . 2_666 ? C5 C4 C29 108.50(17) . 2_666 ? C6 C5 C4 120.20(18) . . ? C6 C5 C27 121.04(18) . 2_666 ? C4 C5 C27 108.09(17) . 2_666 ? C5 C6 C7 119.41(18) . . ? C5 C6 C14 123.11(18) . 2_666 ? C7 C6 C14 108.37(17) . 2_666 ? C8 C7 C6 120.85(19) . . ? C8 C7 C20 120.78(18) . . ? C6 C7 C20 108.25(17) . . ? C7 C8 C3 119.06(18) . . ? C7 C8 C9 122.84(18) . . ? C3 C8 C9 109.30(17) . . ? C10 C9 C8 104.44(17) . . ? C10 C9 C50 126.17(17) . 2_656 ? C8 C9 C50 126.62(18) . 2_656 ? C10 C9 C18 115.65(16) . . ? C8 C9 C18 115.93(16) . . ? C50 C9 C18 59.16(12) 2_656 . ? C11 C10 C2 119.30(19) . . ? C11 C10 C9 123.13(19) . . ? C2 C10 C9 108.83(17) . . ? C10 C11 C12 121.10(19) . . ? C10 C11 C16 120.79(19) . . ? C12 C11 C16 108.58(17) . . ? C23 C12 C11 119.34(18) 2_666 . ? C23 C12 C13 122.98(18) 2_666 . ? C11 C12 C13 108.30(18) . . ? C15 C13 C12 104.94(17) . . ? C15 C13 C38 125.51(17) . . ? C12 C13 C38 127.13(18) . . ? C15 C13 C14 116.43(16) . . ? C12 C13 C14 115.12(16) . . ? C38 C13 C14 58.00(12) . . ? C21 C14 C6 105.32(16) 2_666 2_666 ? C21 C14 C38 127.76(18) 2_666 . ? C6 C14 C38 124.21(17) 2_666 . ? C21 C14 C13 116.53(16) 2_666 . ? C6 C14 C13 115.30(17) 2_666 . ? C38 C14 C13 58.25(12) . . ? C27 C15 C16 119.40(19) . . ? C27 C15 C13 122.65(18) . . ? C16 C15 C13 108.99(17) . . ? C17 C16 C15 120.97(18) . . ? C17 C16 C11 120.76(18) . . ? C15 C16 C11 107.98(18) . . ? C16 C17 C26 119.00(18) . . ? C16 C17 C18 122.79(18) . . ? C26 C17 C18 108.96(17) . . ? C17 C18 C19 104.66(16) . . ? C17 C18 C50 126.15(17) . 2_656 ? C19 C18 C50 126.16(17) . 2_656 ? C17 C18 C9 116.31(17) . . ? C19 C18 C9 116.27(16) . . ? C50 C18 C9 58.65(13) 2_656 . ? C20 C19 C25 118.96(18) . . ? C20 C19 C18 122.62(18) . . ? C25 C19 C18 108.96(17) . . ? C19 C20 C21 120.63(18) . . ? C19 C20 C7 120.95(18) . . ? C21 C20 C7 108.43(17) . . ? C22 C21 C20 119.58(18) . . ? C22 C21 C14 122.60(18) . 2_666 ? C20 C21 C14 108.42(17) . 2_666 ? C21 C22 C24 120.00(18) . . ? C21 C22 C23 121.21(18) . . ? C24 C22 C23 108.26(17) . . ? C12 C23 C1 120.40(19) 2_666 2_666 ? C12 C23 C22 120.94(18) 2_666 . ? C1 C23 C22 108.38(17) 2_666 . ? C25 C24 C22 120.12(18) . . ? C25 C24 C30 122.95(18) . . ? C22 C24 C30 108.94(17) . . ? C24 C25 C19 120.43(18) . . ? C24 C25 C26 120.60(18) . . ? C19 C25 C26 108.18(17) . . ? C28 C26 C17 120.36(19) . . ? C28 C26 C25 121.16(18) . . ? C17 C26 C25 108.06(17) . . ? C15 C27 C28 119.95(18) . . ? C15 C27 C5 120.76(19) . 2_666 ? C28 C27 C5 108.38(17) . 2_666 ? C26 C28 C27 120.08(18) . . ? C26 C28 C29 122.56(18) . . ? C27 C28 C29 108.75(17) . . ? C4 C29 C28 105.01(17) 2_666 . ? C4 C29 C31 128.45(17) 2_666 . ? C28 C29 C31 123.58(18) . . ? C4 C29 C30 116.29(16) 2_666 . ? C28 C29 C30 116.07(16) . . ? C31 C29 C30 58.56(13) . . ? C24 C30 C1 104.76(16) . 2_666 ? C24 C30 C31 124.18(18) . . ? C1 C30 C31 128.35(17) 2_666 . ? C24 C30 C29 115.81(16) . . ? C1 C30 C29 116.24(17) 2_666 . ? C31 C30 C29 58.34(13) . . ? C35 C31 C29 118.43(18) . . ? C35 C31 C30 118.44(17) . . ? C29 C31 C30 63.10(13) . . ? C35 C31 C32 114.17(17) . . ? C29 C31 C32 116.94(17) . . ? C30 C31 C32 116.51(17) . . ? O1 C32 O2 126.1(2) . . ? O1 C32 C31 123.98(19) . . ? O2 C32 C31 109.90(18) . . ? O2 C33 C34 110.97(19) . . ? O2 C33 H33A 109.4 . . ? C34 C33 H33A 109.4 . . ? O2 C33 H33B 109.4 . . ? C34 C33 H33B 109.4 . . ? H33A C33 H33B 108.0 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O3 C35 O4 126.03(19) . . ? O3 C35 C31 124.24(19) . . ? O4 C35 C31 109.73(17) . . ? O4 C36 C37 106.24(19) . . ? O4 C36 H36A 110.5 . . ? C37 C36 H36A 110.5 . . ? O4 C36 H36B 110.5 . . ? C37 C36 H36B 110.5 . . ? H36A C36 H36B 108.7 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C14 C38 C42 118.78(18) . . ? C14 C38 C13 63.75(13) . . ? C42 C38 C13 116.54(17) . . ? C14 C38 C39 116.38(17) . . ? C42 C38 C39 113.87(17) . . ? C13 C38 C39 118.73(18) . . ? O5 C39 O6 127.0(2) . . ? O5 C39 C38 125.37(19) . . ? O6 C39 C38 107.65(17) . . ? O6 C40 C41 109.97(19) . . ? O6 C40 H40A 109.7 . . ? C41 C40 H40A 109.7 . . ? O6 C40 H40B 109.7 . . ? C41 C40 H40B 109.7 . . ? H40A C40 H40B 108.2 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O7 C42 O8 126.3(2) . . ? O7 C42 C38 124.55(19) . . ? O8 C42 C38 109.13(18) . . ? O8 C43 C44 110.5(2) . . ? O8 C43 H43A 109.5 . . ? C44 C43 H43A 109.5 . . ? O8 C43 H43B 109.5 . . ? C44 C43 H43B 109.5 . . ? H43A C43 H43B 108.1 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N1 C45 C46 123.03(19) . . ? N1 C45 H45 118.5 . . ? C46 C45 H45 118.5 . . ? C45 C46 C47 120.3(2) . . ? C45 C46 H46 119.8 . . ? C47 C46 H46 119.8 . . ? C48 C47 C46 117.8(2) . . ? C48 C47 H47 121.1 . . ? C46 C47 H47 121.1 . . ? C47 C48 C49 116.90(18) . . ? C47 C48 C50 134.97(19) . . ? C49 C48 C50 108.13(18) . . ? N1 C49 C48 126.45(19) . . ? N1 C49 C51 124.00(19) . . ? C48 C49 C51 109.55(17) . . ? C52 C50 C48 104.57(16) . . ? C52 C50 C9 123.44(17) . 2_656 ? C48 C50 C9 122.07(18) . 2_656 ? C52 C50 C18 119.95(17) . 2_656 ? C48 C50 C18 120.70(17) . 2_656 ? C9 C50 C18 62.18(13) 2_656 2_656 ? N2 C51 C52 126.59(19) . . ? N2 C51 C49 123.81(18) . . ? C52 C51 C49 109.59(18) . . ? C53 C52 C51 116.74(19) . . ? C53 C52 C50 135.21(19) . . ? C51 C52 C50 108.04(17) . . ? C52 C53 C54 117.8(2) . . ? C52 C53 H53 121.1 . . ? C54 C53 H53 121.1 . . ? C55 C54 C53 120.5(2) . . ? C55 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? N2 C55 C54 122.5(2) . . ? N2 C55 H55 118.7 . . ? C54 C55 H55 118.7 . . ? F2 C56 F3 107.5(2) . . ? F2 C56 F1 108.0(2) . . ? F3 C56 F1 108.2(2) . . ? F2 C56 S1 112.0(2) . . ? F3 C56 S1 111.8(2) . . ? F1 C56 S1 109.2(2) . . ? C62 C57 C58 117.9(3) . . ? C62 C57 C63 121.8(3) . . ? C58 C57 C63 120.3(2) . . ? C59 C58 C57 121.1(3) . . ? C59 C58 H58 119.5 . . ? C57 C58 H58 119.5 . . ? C58 C59 C60 120.4(3) . . ? C58 C59 H59 119.8 . . ? C60 C59 H59 119.8 . . ? C59 C60 C61 119.7(3) . . ? C59 C60 H60 120.2 . . ? C61 C60 H60 120.2 . . ? C60 C61 C62 120.1(3) . . ? C60 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C61 C62 C57 120.9(3) . . ? C61 C62 H62 119.5 . . ? C57 C62 H62 119.5 . . ? C57 C63 H63A 109.5 . . ? C57 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C57 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C65 C64 C69 118.0(3) . . ? C65 C64 C70 120.4(3) . . ? C69 C64 C70 121.6(3) . . ? C66 C65 C64 122.0(3) . . ? C66 C65 H65 119.0 . . ? C64 C65 H65 119.0 . . ? C65 C66 C67 119.9(3) . . ? C65 C66 H66 120.1 . . ? C67 C66 H66 120.1 . . ? C66 C67 C68 119.2(3) . . ? C66 C67 H67 120.4 . . ? C68 C67 H67 120.4 . . ? C69 C68 C67 120.1(3) . . ? C69 C68 H68 119.9 . . ? C67 C68 H68 119.9 . . ? C68 C69 C64 120.8(3) . . ? C68 C69 H69 119.6 . . ? C64 C69 H69 119.6 . . ? C64 C70 H70A 109.5 . . ? C64 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C64 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C72 C71 C76 117.0(7) . . ? C72 C71 C77 121.7(7) . . ? C76 C71 C77 121.3(8) . . ? C73 C72 C71 121.8(8) . . ? C73 C72 H72A 119.1 . . ? C71 C72 H72A 119.1 . . ? C74 C73 C72 120.2(8) . . ? C74 C73 H73A 119.9 . . ? C72 C73 H73A 119.9 . . ? C73 C74 C75 118.9(8) . . ? C73 C74 H74A 120.5 . . ? C75 C74 H74A 120.5 . . ? C76 C75 C74 120.6(7) . . ? C76 C75 H75A 119.7 . . ? C74 C75 H75A 119.7 . . ? C75 C76 C71 121.3(8) . . ? C75 C76 H76A 119.3 . . ? C71 C76 H76A 119.3 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C36 H36A O9 0.99 2.54 3.306(3) 134 2_666 C40 H40B O10 0.99 2.51 3.315(3) 139 2_566 C43 H43A O1 0.99 2.43 3.364(3) 158 1_455 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.05 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.626 _refine_diff_density_min -1.095 _refine_diff_density_rms 0.074 _iucr_refine_instructions_details ; TITL fb75 in P-1 CELL 0.77490 13.563 14.330 15.134 72.722 76.995 88.831 ZERR 1 0.004 0.003 0.003 0.011 0.018 0.014 LATT 1 SFAC C H N O AG S F DISP C -0.00202 0.00197 13.60 DISP H 0.00000 0.00000 0.67 DISP N -0.00306 0.00403 23.92 DISP O -0.00415 0.00737 40.17 DISP Ag -0.97716 1.29172 5929.48 DISP S 0.12060 0.14800 674.22 DISP F -0.00532 0.01246 64.36 UNIT 147 92 4 22 2 2 6 LIST 4 L.S. 12 ACTA EQIV $3 -x+1, -y+1, -z+1 HTAB C36 O9_$3 EQIV $4 -x, -y+1, -z+1 HTAB C40 O10_$4 EQIV $5 x-1, y, z HTAB C43 O1_$5 BOND $H FMAP 2 PLAN 25 TEMP -173 EQIV $2 -x+1, -y+2, -z-1 FREE C3 C16_$2 FREE C3 C53_$2 SIZE 0.048 0.032 0.008 OMIT 0 0 1 WGHT 0.051000 3.105300 FVAR 0.15154 0.50000 AG1 5 0.264510 0.119645 0.657677 11.00000 0.02427 0.01477 = 0.02765 -0.01056 -0.00852 0.00098 O1 4 0.874873 0.561138 0.162186 11.00000 0.02257 0.02860 = 0.01817 -0.00671 -0.00342 0.00745 O2 4 0.766435 0.610407 0.066813 11.00000 0.02127 0.02213 = 0.01755 -0.01000 -0.00460 0.00132 O3 4 0.713523 0.835326 0.184427 11.00000 0.01948 0.01545 = 0.01957 -0.00416 -0.00267 -0.00078 O4 4 0.843598 0.792725 0.085422 11.00000 0.02067 0.01442 = 0.01835 -0.00390 0.00384 -0.00556 O5 4 0.300544 0.541063 0.155969 11.00000 0.02441 0.02818 = 0.01790 -0.00771 -0.00516 0.00662 O6 4 0.204715 0.654158 0.206131 11.00000 0.02862 0.01778 = 0.01825 -0.00408 -0.00884 0.00430 O7 4 0.088398 0.452701 0.449836 11.00000 0.02091 0.03294 = 0.02091 -0.00734 -0.00401 -0.00503 O8 4 0.084899 0.463008 0.299477 11.00000 0.01523 0.03182 = 0.02079 -0.00803 -0.00521 -0.00384 O9 4 0.100636 0.122123 0.749197 11.00000 0.02799 0.04090 = 0.03239 -0.01415 -0.01277 0.00535 O10 4 -0.081563 0.118708 0.808177 11.00000 0.03469 0.04537 = 0.03612 -0.00903 -0.00143 0.00517 O11 4 -0.010705 0.053199 0.677708 11.00000 0.03477 0.03545 = 0.04219 -0.01738 -0.01373 0.00025 S1 6 0.000751 0.119654 0.729474 11.00000 0.02493 0.03050 = 0.02983 -0.00921 -0.00802 0.00272 F1 7 0.073724 0.245109 0.565467 11.00000 0.04060 0.04836 = 0.03137 -0.00349 -0.00507 -0.00635 F2 7 0.017071 0.311416 0.677145 11.00000 0.05489 0.03025 = 0.05738 -0.01659 -0.01240 0.00095 F3 7 -0.087942 0.252675 0.617352 11.00000 0.03905 0.04889 = 0.05584 -0.00307 -0.02403 0.00761 N1 3 0.410331 0.017928 0.655881 11.00000 0.02290 0.01213 = 0.01884 -0.00467 -0.00650 -0.00067 N2 3 0.244795 0.024813 0.558481 11.00000 0.02100 0.01355 = 0.02076 -0.00588 -0.00668 0.00172 C1 1 0.294946 0.324062 0.620118 11.00000 0.01307 0.01250 = 0.01368 -0.00327 -0.00121 -0.00450 C2 1 0.377076 0.265487 0.607161 11.00000 0.01601 0.01051 = 0.01487 -0.00252 -0.00415 -0.00310 C3 1 0.457813 0.261693 0.658514 11.00000 0.01593 0.00941 = 0.01306 -0.00072 -0.00379 -0.00128 C4 1 0.453507 0.314413 0.722515 11.00000 0.01478 0.01212 = 0.01078 -0.00059 -0.00259 -0.00154 C5 1 0.543218 0.364930 0.722660 11.00000 0.01590 0.01182 = 0.01149 -0.00215 -0.00474 -0.00019 C6 1 0.634626 0.356075 0.663695 11.00000 0.01596 0.01146 = 0.01329 -0.00185 -0.00616 0.00057 C7 1 0.637307 0.301570 0.598558 11.00000 0.01575 0.01171 = 0.01373 -0.00346 -0.00497 0.00202 C8 1 0.550894 0.252035 0.597825 11.00000 0.01812 0.00949 = 0.01399 -0.00246 -0.00553 0.00096 C9 1 0.531061 0.237563 0.509812 11.00000 0.01573 0.01139 = 0.01390 -0.00331 -0.00361 -0.00181 C10 1 0.423260 0.260153 0.513914 11.00000 0.01643 0.01028 = 0.01505 -0.00489 -0.00361 -0.00230 C11 1 0.389446 0.317741 0.436898 11.00000 0.01507 0.01261 = 0.01434 -0.00605 -0.00287 -0.00258 C12 1 0.305270 0.376861 0.449180 11.00000 0.01372 0.01185 = 0.01651 -0.00435 -0.00518 -0.00249 C13 1 0.316575 0.461735 0.361593 11.00000 0.01518 0.01168 = 0.01357 -0.00444 -0.00411 -0.00060 C14 1 0.285657 0.563609 0.379287 11.00000 0.01437 0.01242 = 0.01448 -0.00441 -0.00438 0.00045 C15 1 0.420749 0.458311 0.306281 11.00000 0.01552 0.01430 = 0.01204 -0.00579 -0.00463 0.00032 C16 1 0.461147 0.368070 0.347799 11.00000 0.01650 0.01261 = 0.01243 -0.00585 -0.00379 -0.00081 C17 1 0.564280 0.359924 0.339276 11.00000 0.01732 0.01218 = 0.01199 -0.00601 -0.00290 0.00019 C18 1 0.608223 0.292795 0.413955 11.00000 0.01398 0.01265 = 0.01330 -0.00502 -0.00208 -0.00055 C19 1 0.692479 0.351708 0.422443 11.00000 0.01275 0.01376 = 0.01528 -0.00643 -0.00244 0.00175 C20 1 0.708993 0.352197 0.509733 11.00000 0.01224 0.01344 = 0.01492 -0.00429 -0.00327 0.00223 C21 1 0.750043 0.437654 0.520435 11.00000 0.01168 0.01467 = 0.01482 -0.00535 -0.00292 0.00103 C22 1 0.765910 0.523293 0.445519 11.00000 0.01200 0.01523 = 0.01553 -0.00543 -0.00298 0.00024 C23 1 0.738465 0.617020 0.460601 11.00000 0.01140 0.01294 = 0.01654 -0.00432 -0.00253 -0.00349 C24 1 0.747761 0.523873 0.356640 11.00000 0.01002 0.01464 = 0.01319 -0.00362 0.00003 -0.00093 C25 1 0.709442 0.440106 0.346049 11.00000 0.01173 0.01472 = 0.01364 -0.00527 -0.00137 0.00051 C26 1 0.629642 0.445438 0.294092 11.00000 0.01419 0.01574 = 0.01220 -0.00651 -0.00197 -0.00055 C27 1 0.485158 0.541050 0.262052 11.00000 0.01627 0.01423 = 0.01006 -0.00389 -0.00423 0.00003 C28 1 0.591079 0.533704 0.253878 11.00000 0.01609 0.01359 = 0.00966 -0.00417 -0.00199 -0.00117 C29 1 0.634993 0.628877 0.250949 11.00000 0.01379 0.01295 = 0.01220 -0.00277 -0.00263 -0.00176 C30 1 0.721695 0.623402 0.306914 11.00000 0.01387 0.01365 = 0.01370 -0.00390 -0.00300 -0.00166 C31 1 0.742406 0.666332 0.199713 11.00000 0.01445 0.01525 = 0.01128 -0.00310 -0.00130 -0.00167 C32 1 0.803960 0.605910 0.141679 11.00000 0.01586 0.01460 = 0.01364 -0.00201 0.00039 -0.00400 C33 1 0.822832 0.561344 0.000451 11.00000 0.02903 0.02608 = 0.01950 -0.01258 -0.00207 0.00098 AFIX 23 H33A 2 0.777317 0.545318 -0.036332 11.00000 -1.20000 H33B 2 0.847360 0.499327 0.036535 11.00000 -1.20000 AFIX 0 C34 1 0.911343 0.625081 -0.066587 11.00000 0.03279 0.03691 = 0.02105 -0.01045 0.00089 0.00117 AFIX 137 H34A 2 0.947517 0.590956 -0.110612 11.00000 -1.50000 H34B 2 0.957273 0.639630 -0.030300 11.00000 -1.50000 H34C 2 0.887056 0.686291 -0.102640 11.00000 -1.50000 AFIX 0 C35 1 0.763693 0.774943 0.157005 11.00000 0.01785 0.01669 = 0.01353 -0.00424 -0.00453 -0.00222 C36 1 0.872314 0.895812 0.034771 11.00000 0.02661 0.01333 = 0.02154 -0.00217 -0.00126 -0.00708 AFIX 23 H36A 2 0.881694 0.931219 0.079609 11.00000 -1.20000 H36B 2 0.819255 0.927192 0.002059 11.00000 -1.20000 AFIX 0 C37 1 0.969512 0.897410 -0.035824 11.00000 0.03501 0.02415 = 0.02987 -0.00607 0.00686 -0.01037 AFIX 137 H37A 2 0.989317 0.964927 -0.075326 11.00000 -1.50000 H37B 2 0.960426 0.857562 -0.076271 11.00000 -1.50000 H37C 2 1.022541 0.870788 -0.002176 11.00000 -1.50000 AFIX 0 C38 1 0.232868 0.518957 0.322935 11.00000 0.01547 0.01439 = 0.01492 -0.00547 -0.00491 0.00008 C39 1 0.251725 0.570937 0.217312 11.00000 0.01600 0.01656 = 0.01745 -0.00480 -0.00660 -0.00056 C40 1 0.202073 0.710343 0.108878 11.00000 0.03053 0.02152 = 0.01920 -0.00062 -0.00917 0.00216 AFIX 23 H40A 2 0.266987 0.705523 0.065164 11.00000 -1.20000 H40B 2 0.193174 0.780132 0.104767 11.00000 -1.20000 AFIX 0 C41 1 0.116084 0.671623 0.079818 11.00000 0.03283 0.03584 = 0.02690 -0.00750 -0.01452 0.00407 AFIX 137 H41A 2 0.114670 0.709824 0.014638 11.00000 -1.50000 H41B 2 0.051899 0.676991 0.122894 11.00000 -1.50000 H41C 2 0.125674 0.602833 0.082992 11.00000 -1.50000 AFIX 0 C42 1 0.126437 0.475369 0.367006 11.00000 0.01720 0.01540 = 0.01914 -0.00515 -0.00632 0.00228 C43 1 -0.018486 0.418970 0.332340 11.00000 0.01312 0.04489 = 0.02846 -0.01127 -0.00531 -0.00435 AFIX 23 H43A 2 -0.055667 0.442974 0.281283 11.00000 -1.20000 H43B 2 -0.054422 0.438736 0.388058 11.00000 -1.20000 AFIX 0 C44 1 -0.016775 0.310035 0.358995 11.00000 0.02701 0.04359 = 0.03761 -0.01388 -0.00426 -0.01208 AFIX 137 H44A 2 -0.086348 0.281899 0.377848 11.00000 -1.50000 H44B 2 0.016326 0.286054 0.412215 11.00000 -1.50000 H44C 2 0.020821 0.290643 0.304421 11.00000 -1.50000 AFIX 0 C45 1 0.489942 0.002864 0.696303 11.00000 0.02627 0.01479 = 0.02034 -0.00652 -0.00917 -0.00164 AFIX 43 H45 2 0.503877 0.046964 0.728534 11.00000 -1.20000 AFIX 0 C46 1 0.552650 -0.073802 0.693262 11.00000 0.02195 0.01671 = 0.02160 -0.00649 -0.00921 0.00001 AFIX 43 H46 2 0.608591 -0.080953 0.722474 11.00000 -1.20000 AFIX 0 C47 1 0.534275 -0.140761 0.647539 11.00000 0.01867 0.01503 = 0.01980 -0.00603 -0.00560 0.00065 AFIX 43 H47 2 0.576698 -0.193967 0.645230 11.00000 -1.20000 AFIX 0 C48 1 0.452035 -0.127143 0.605541 11.00000 0.01799 0.01209 = 0.01329 -0.00341 -0.00248 -0.00162 C49 1 0.394757 -0.046741 0.612109 11.00000 0.01623 0.01134 = 0.01399 -0.00293 -0.00228 -0.00223 C50 1 0.405536 -0.180864 0.551673 11.00000 0.01694 0.01173 = 0.01591 -0.00522 -0.00522 0.00043 C51 1 0.313495 -0.042680 0.563158 11.00000 0.01829 0.01137 = 0.01412 -0.00264 -0.00292 -0.00105 C52 1 0.319454 -0.119824 0.523852 11.00000 0.01864 0.01224 = 0.01412 -0.00254 -0.00303 -0.00083 C53 1 0.248280 -0.124659 0.471979 11.00000 0.01985 0.01620 = 0.02046 -0.00668 -0.00648 0.00025 AFIX 43 H53 2 0.248846 -0.174563 0.442287 11.00000 -1.20000 AFIX 0 C54 1 0.176230 -0.054134 0.464930 11.00000 0.02174 0.01952 = 0.02433 -0.00677 -0.01091 0.00190 AFIX 43 H54 2 0.127048 -0.055146 0.429317 11.00000 -1.20000 AFIX 0 C55 1 0.175510 0.017806 0.509496 11.00000 0.02164 0.01616 = 0.02544 -0.00671 -0.00869 0.00442 AFIX 43 H55 2 0.124054 0.063834 0.505184 11.00000 -1.20000 AFIX 0 C56 1 0.000306 0.238555 0.643407 11.00000 0.03345 0.03403 = 0.03859 -0.00862 -0.01330 0.00039 C57 1 0.695372 0.272725 0.142379 11.00000 0.03043 0.03744 = 0.02003 -0.01041 0.00093 0.00189 C58 1 0.683161 0.180474 0.131314 11.00000 0.03445 0.03958 = 0.02254 -0.00669 -0.00198 -0.00741 AFIX 43 H58 2 0.629759 0.168105 0.104417 11.00000 -1.20000 AFIX 0 C59 1 0.747117 0.107497 0.158703 11.00000 0.04773 0.02885 = 0.02901 -0.00358 0.00611 -0.00595 AFIX 43 H59 2 0.738771 0.045890 0.148988 11.00000 -1.20000 AFIX 0 C60 1 0.823341 0.123128 0.200201 11.00000 0.03156 0.04275 = 0.02774 0.00215 0.00509 0.00656 AFIX 43 H60 2 0.866592 0.072059 0.220260 11.00000 -1.20000 AFIX 0 C61 1 0.836559 0.213396 0.212495 11.00000 0.02817 0.05868 = 0.02816 -0.01407 -0.00360 0.00077 AFIX 43 H61 2 0.889335 0.224629 0.240646 11.00000 -1.20000 AFIX 0 C62 1 0.773037 0.287510 0.183864 11.00000 0.03495 0.04505 = 0.02740 -0.01909 -0.00155 0.00087 AFIX 43 H62 2 0.782615 0.349347 0.192669 11.00000 -1.20000 AFIX 0 C63 1 0.628113 0.353189 0.107537 11.00000 0.04397 0.04853 = 0.03130 -0.01825 -0.01057 0.01017 AFIX 137 H63A 2 0.648305 0.412847 0.119363 11.00000 -1.50000 H63B 2 0.557594 0.333649 0.141320 11.00000 -1.50000 H63C 2 0.634518 0.365615 0.039174 11.00000 -1.50000 AFIX 0 C64 1 0.350128 0.247786 0.093174 11.00000 0.03170 0.04305 = 0.04048 -0.01281 -0.01909 0.01142 C65 1 0.296842 0.160248 0.112030 11.00000 0.04532 0.04427 = 0.05372 -0.02790 -0.02938 0.01394 AFIX 43 H65 2 0.312021 0.124412 0.067355 11.00000 -1.20000 AFIX 0 C66 1 0.222966 0.123645 0.192990 11.00000 0.04114 0.03216 = 0.06513 -0.00899 -0.02623 0.00312 AFIX 43 H66 2 0.187217 0.063510 0.203726 11.00000 -1.20000 AFIX 0 C67 1 0.200423 0.174169 0.259055 11.00000 0.03991 0.05228 = 0.04044 0.00067 -0.01439 0.01421 AFIX 43 H67 2 0.149161 0.149241 0.315513 11.00000 -1.20000 AFIX 0 C68 1 0.253577 0.262000 0.242082 11.00000 0.04724 0.05300 = 0.04615 -0.02673 -0.02541 0.02435 AFIX 43 H68 2 0.239032 0.297191 0.287334 11.00000 -1.20000 AFIX 0 C69 1 0.327490 0.298208 0.159565 11.00000 0.03526 0.03311 = 0.05524 -0.01819 -0.02337 0.00958 AFIX 43 H69 2 0.363200 0.358497 0.148306 11.00000 -1.20000 AFIX 0 C70 1 0.430120 0.286334 0.002358 11.00000 0.03763 0.07963 = 0.04689 -0.01015 -0.01301 0.01079 AFIX 137 H70A 2 0.407116 0.273779 -0.050164 11.00000 -1.50000 H70B 2 0.493177 0.253352 0.009322 11.00000 -1.50000 H70C 2 0.442058 0.356926 -0.011108 11.00000 -1.50000 AFIX 0 PART -1 SAME 0.01 C57 > C63 C71 1 0.469055 -0.035852 0.049125 10.50000 0.05657 0.03329 = 0.04525 -0.02192 -0.02399 0.01784 C72 1 0.568466 -0.015762 0.051318 10.50000 0.06362 0.03024 = 0.04086 -0.02030 -0.03331 0.02293 AFIX 43 H72A 2 0.593378 -0.050181 0.105280 10.50000 -1.20000 AFIX 0 C73 1 0.631688 0.052810 -0.022826 10.50000 0.06932 0.03187 = 0.04523 -0.01764 -0.02012 0.00977 AFIX 43 H73A 2 0.699238 0.064607 -0.019515 10.50000 -1.20000 AFIX 0 C74 1 0.597138 0.104229 -0.101658 10.50000 0.10465 0.03244 = 0.04563 -0.01526 -0.02437 0.02143 AFIX 43 H74A 2 0.640966 0.150064 -0.153663 10.50000 -1.20000 AFIX 0 C75 1 0.497418 0.087968 -0.103809 10.50000 0.09730 0.03988 = 0.04025 -0.01969 -0.04036 0.02953 AFIX 43 H75A 2 0.471732 0.125437 -0.156217 10.50000 -1.20000 AFIX 0 C76 1 0.435203 0.017953 -0.030626 10.50000 0.06477 0.04896 = 0.05651 -0.03528 -0.04265 0.02847 AFIX 43 H76A 2 0.367909 0.006109 -0.034593 10.50000 -1.20000 AFIX 0 C77 1 0.401472 -0.112324 0.128538 10.50000 0.05247 0.04824 = 0.07510 -0.01545 -0.02805 0.00814 AFIX 137 H77A 2 0.438895 -0.143309 0.177129 10.50000 -1.50000 H77B 2 0.378982 -0.161932 0.103624 10.50000 -1.50000 H77C 2 0.342367 -0.081711 0.156764 10.50000 -1.50000 PART 0 HKLF 4 REM fb75 in P-1 REM R1 = 0.0349 for 10100 Fo > 4sig(Fo) and 0.0390 for all 11158 data REM 864 parameters refined using 15 restraints END WGHT 0.0510 3.1053 REM Highest difference peak 1.626, deepest hole -1.095, 1-sigma level 0.074 Q1 1 0.0488 0.1436 0.6617 11.00000 0.05 1.63 Q2 1 0.3036 0.1215 0.6116 11.00000 0.05 1.27 Q3 1 0.2055 0.0954 0.7326 11.00000 0.05 0.48 Q4 1 0.2052 0.1499 0.6789 11.00000 0.05 0.47 Q5 1 -0.0837 0.1994 0.7847 11.00000 0.05 0.47 Q6 1 0.7707 0.6377 0.1717 11.00000 0.05 0.44 Q7 1 0.2713 0.3422 0.5851 11.00000 0.05 0.42 Q8 1 0.3973 0.2569 0.5571 11.00000 0.05 0.41 Q9 1 0.4276 0.3361 0.3982 11.00000 0.05 0.40 Q10 1 0.3083 0.4208 0.4120 11.00000 0.05 0.39 Q11 1 0.2970 0.3846 0.4941 11.00000 0.05 0.38 Q12 1 0.7241 0.4362 0.5664 11.00000 0.05 0.38 Q13 1 0.2398 0.5396 0.2750 11.00000 0.05 0.38 Q14 1 0.3637 0.4630 0.3313 11.00000 0.05 0.37 Q15 1 0.4135 0.3027 0.4746 11.00000 0.05 0.37 Q16 1 0.2881 0.0955 0.7070 11.00000 0.05 0.36 Q17 1 0.5818 0.3263 0.3813 11.00000 0.05 0.36 Q18 1 0.3538 -0.0406 0.5874 11.00000 0.05 0.35 Q19 1 0.4192 0.2634 0.6348 11.00000 0.05 0.35 Q20 1 0.1280 0.1551 0.6966 11.00000 0.05 0.35 Q21 1 0.5037 0.2551 0.6316 11.00000 0.05 0.35 Q22 1 0.3179 0.2787 0.6189 11.00000 0.05 0.34 Q23 1 0.5959 0.6609 0.2660 11.00000 0.05 0.34 Q24 1 0.1018 0.1825 0.5791 11.00000 0.05 0.34 Q25 1 0.3446 0.3455 0.4497 11.00000 0.05 0.34 ; #===END data_mn2104 _database_code_depnum_ccdc_archive 'CCDC 935134' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 4b' _chemical_melting_point ? _chemical_formula_moiety 'C138 H84 Ag2 N4 O16, 2(B F4), C7 H8, C H2 Cl2' _chemical_formula_sum 'C146 H94 Ag2 B2 Cl2 F8 N4 O16' _chemical_formula_weight 2620.51 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1697 0.1896 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.7010 1.2917 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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' _cell_length_a 11.0646(9) _cell_length_b 15.0722(11) _cell_length_c 17.0040(12) _cell_angle_alpha 95.111(4) _cell_angle_beta 104.941(4) _cell_angle_gamma 94.393(4) _cell_volume 2714.3(4) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9615 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 37.6 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.603 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1336 _exptl_absorpt_coefficient_mu 0.62 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_T_max 0.982 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2009)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Beamline 11.3.1, ALS' _diffrn_radiation_monochromator silicon _diffrn_measurement_device_type 'Bruker SMART ApexII' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 92741 _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_av_sigmaI/netI 0.0559 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 37.73 _reflns_number_total 41708 _reflns_number_gt 38850 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Apex2 (Bruker, 2011)' _computing_cell_refinement 'SAINT (Bruker, 2012)' _computing_data_reduction 'SAINT (Bruker, 2012)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL97 (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^)+(0.0884P)^2^+1.5565P] 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 ? _chemical_absolute_configuration ad _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.307(8) _refine_ls_number_reflns 41708 _refine_ls_number_parameters 1612 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0553 _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.1421 _refine_ls_wR_factor_gt 0.1374 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.002 _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 1.213347(15) 0.294043(11) 0.805046(10) 0.02457(4) Uani 1 1 d . . . Ag2 Ag -0.220036(15) 0.634295(12) -0.091316(10) 0.02628(5) Uani 1 1 d . . . C1 C 0.3411(2) 0.29076(13) 0.44760(12) 0.0121(3) Uani 1 1 d . . . C2 C 0.2311(2) 0.31098(13) 0.37348(12) 0.0127(3) Uani 1 1 d . . . C3 C 0.1904(2) 0.40271(13) 0.37978(12) 0.0118(3) Uani 1 1 d . . . C4 C 0.2381(2) 0.46426(13) 0.44850(12) 0.0126(3) Uani 1 1 d . . . C5 C 0.3402(2) 0.44556(13) 0.51639(12) 0.0120(3) Uani 1 1 d . . . C6 C 0.3921(2) 0.36505(13) 0.51426(12) 0.0124(3) Uani 1 1 d . . . C7 C 0.5249(2) 0.36473(13) 0.53980(12) 0.0121(3) Uani 1 1 d . . . C8 C 0.5620(2) 0.29794(12) 0.48542(12) 0.0121(3) Uani 1 1 d . . . C9 C 0.4517(2) 0.25796(13) 0.42560(12) 0.0126(3) Uani 1 1 d . . . C10 C 0.4548(2) 0.23779(13) 0.34523(12) 0.0125(3) Uani 1 1 d . . . C11 C 0.3541(2) 0.25799(13) 0.27673(12) 0.0130(3) Uani 1 1 d . . . C12 C 0.2521(2) 0.29719(13) 0.29080(12) 0.0122(3) Uani 1 1 d . . . C13 C 0.2043(2) 0.36731(13) 0.24562(12) 0.0126(3) Uani 1 1 d . . . C14 C 0.1662(2) 0.43299(13) 0.30062(13) 0.0129(3) Uani 1 1 d . . . C15 C 0.1811(2) 0.52342(13) 0.29227(12) 0.0132(3) Uani 1 1 d . . . C16 C 0.2293(2) 0.58617(13) 0.36323(12) 0.0132(3) Uani 1 1 d . . . C17 C 0.2543(2) 0.55745(13) 0.44048(12) 0.0133(3) Uani 1 1 d . . . C18 C 0.3581(2) 0.60059(13) 0.51028(12) 0.0131(3) Uani 1 1 d . . . C19 C 0.4187(2) 0.52623(13) 0.55040(12) 0.0130(3) Uani 1 1 d . . . C20 C 0.5473(2) 0.52503(13) 0.57599(12) 0.0123(3) Uani 1 1 d . . . C21 C 0.6020(2) 0.44285(13) 0.57379(12) 0.0125(3) Uani 1 1 d . . . C22 C 0.7314(2) 0.46015(13) 0.56374(12) 0.0126(3) Uani 1 1 d . . . C23 C 0.7694(2) 0.38862(13) 0.50345(12) 0.0124(3) Uani 1 1 d . . . C24 C 0.6748(2) 0.31180(13) 0.46487(13) 0.0130(3) Uani 1 1 d . . . C25 C 0.6780(2) 0.29089(12) 0.38232(12) 0.0121(3) Uani 1 1 d . . . C26 C 0.5709(2) 0.25215(12) 0.32354(12) 0.0119(3) Uani 1 1 d . . . C27 C 0.5430(2) 0.27016(12) 0.23669(12) 0.0121(3) Uani 1 1 d . A . C28 C 0.4070(2) 0.28350(13) 0.21339(12) 0.0127(3) Uani 1 1 d . . . C29 C 0.3604(2) 0.35196(13) 0.16939(12) 0.0129(3) Uani 1 1 d . . . C30 C 0.2548(2) 0.39282(13) 0.18289(12) 0.0127(3) Uani 1 1 d . . . C31 C 0.2623(2) 0.48680(13) 0.16270(12) 0.0129(3) Uani 1 1 d . . . C32 C 0.2230(2) 0.55735(13) 0.22281(12) 0.0134(3) Uani 1 1 d . . . C33 C 0.3180(2) 0.63375(13) 0.26140(12) 0.0134(3) Uani 1 1 d . . . C34 C 0.3152(2) 0.65513(13) 0.34400(13) 0.0138(3) Uani 1 1 d . . . C35 C 0.4222(2) 0.69432(13) 0.40246(12) 0.0136(3) Uani 1 1 d . . . C36 C 0.4500(2) 0.67672(13) 0.48910(12) 0.0135(3) Uani 1 1 d . . . C37 C 0.5850(2) 0.66333(13) 0.51305(12) 0.0131(3) Uani 1 1 d . . . C38 C 0.6325(2) 0.59470(13) 0.55717(12) 0.0129(3) Uani 1 1 d . . . C39 C 0.7381(2) 0.55417(13) 0.54352(12) 0.0127(3) Uani 1 1 d . . . C40 C 0.7882(2) 0.57953(13) 0.48111(12) 0.0128(3) Uani 1 1 d . . . C41 C 0.8267(2) 0.51317(13) 0.42591(12) 0.0127(3) Uani 1 1 d . . . C42 C 0.8119(2) 0.42266(13) 0.43502(12) 0.0125(3) Uani 1 1 d . . . C43 C 0.7637(2) 0.36005(13) 0.36350(12) 0.0126(3) Uani 1 1 d . . . C44 C 0.7387(2) 0.38915(12) 0.28618(12) 0.0122(3) Uani 1 1 d . . . C45 C 0.6348(2) 0.34519(13) 0.21689(12) 0.0135(3) Uani 1 1 d . A . C46 C 0.5754(2) 0.42005(13) 0.17604(12) 0.0125(3) Uani 1 1 d . . . C47 C 0.4454(2) 0.42131(13) 0.15008(12) 0.0131(3) Uani 1 1 d . . . C48 C 0.3911(2) 0.50331(13) 0.15263(12) 0.0129(3) Uani 1 1 d . . . C49 C 0.4685(2) 0.58177(13) 0.18620(12) 0.0136(3) Uani 1 1 d . . . C50 C 0.4313(2) 0.64769(13) 0.24151(13) 0.0140(3) Uani 1 1 d . . . C51 C 0.5413(2) 0.68776(12) 0.30068(12) 0.0130(3) Uani 1 1 d . . . C52 C 0.5368(2) 0.70834(12) 0.38099(12) 0.0129(3) Uani 1 1 d . . . C53 C 0.6388(2) 0.68895(12) 0.44960(12) 0.0128(3) Uani 1 1 d . . . C54 C 0.7415(2) 0.64979(13) 0.43572(12) 0.0137(3) Uani 1 1 d . . . C55 C 0.7633(2) 0.63519(13) 0.35345(12) 0.0131(3) Uani 1 1 d . . . C56 C 0.6524(2) 0.65492(13) 0.27870(13) 0.0141(3) Uani 1 1 d . . . C57 C 0.6017(2) 0.58139(13) 0.21228(12) 0.0129(3) Uani 1 1 d . . . C58 C 0.6530(2) 0.50106(13) 0.20959(12) 0.0134(3) Uani 1 1 d . . . C59 C 0.7554(2) 0.48198(13) 0.27808(12) 0.0132(3) Uani 1 1 d . . . C60 C 0.8032(2) 0.54366(13) 0.34726(12) 0.0131(3) Uani 1 1 d . . . O1 O 0.1356(2) 0.31425(12) 0.52858(12) 0.0226(4) Uani 1 1 d . . . O2 O 0.03546(19) 0.18320(12) 0.46219(12) 0.0202(3) Uani 1 1 d . . . O3 O 0.1770(2) 0.11243(12) 0.31946(11) 0.0213(3) Uani 1 1 d . . . O4 O 0.2559(3) 0.09318(12) 0.45136(12) 0.0306(5) Uani 1 1 d . . . C61 C 0.2132(2) 0.23700(13) 0.42534(12) 0.0130(3) Uani 1 1 d . . . C62 C 0.1267(2) 0.25056(14) 0.47925(13) 0.0150(3) Uani 1 1 d . . . C63 C -0.0557(3) 0.18918(18) 0.51050(16) 0.0214(4) Uani 1 1 d . . . H63A H -0.0924 0.2470 0.5060 0.026 Uiso 1 1 calc R . . H63B H -0.0143 0.1852 0.5689 0.026 Uiso 1 1 calc R . . C64 C -0.1565(3) 0.1128(2) 0.4775(2) 0.0314(6) Uani 1 1 d . . . H64A H -0.2226 0.1176 0.5061 0.047 Uiso 1 1 calc R . . H64B H -0.1202 0.0560 0.4862 0.047 Uiso 1 1 calc R . . H64C H -0.1926 0.1150 0.4188 0.047 Uiso 1 1 calc R . . C65 C 0.2115(2) 0.14111(14) 0.39040(13) 0.0140(3) Uani 1 1 d . . . C66 C 0.2460(8) -0.0026(2) 0.4278(2) 0.078(2) Uani 1 1 d . . . H66A H 0.2955 -0.0330 0.4729 0.094 Uiso 1 1 calc R . . H66B H 0.2765 -0.0155 0.3786 0.094 Uiso 1 1 calc R . . C67 C 0.0863(5) -0.0375(3) 0.4075(3) 0.0531(10) Uani 1 1 d . . . H67A H 0.0651 -0.0911 0.3675 0.080 Uiso 1 1 calc R . . H67B H 0.0373 0.0104 0.3852 0.080 Uiso 1 1 calc R . . H67C H 0.0665 -0.0514 0.4583 0.080 Uiso 1 1 calc R . . O5 O 0.2372(3) 0.79220(14) 0.45939(13) 0.0288(4) Uani 1 1 d . . . O6 O 0.16777(17) 0.72289(13) 0.55411(13) 0.0241(3) Uani 1 1 d . . . O7 O 0.4836(3) 0.68184(13) 0.68254(12) 0.0304(5) Uani 1 1 d . . . O8 O 0.4189(2) 0.81363(11) 0.64853(11) 0.0246(3) Uani 1 1 d . . . C68 C 0.3666(2) 0.69758(13) 0.54503(13) 0.0148(3) Uani 1 1 d . . . C69 C 0.2516(3) 0.74461(14) 0.51295(14) 0.0180(4) Uani 1 1 d . . . C70 C 0.0510(3) 0.76557(19) 0.5341(2) 0.0334(6) Uani 1 1 d . . . H70A H -0.0165 0.7280 0.5478 0.040 Uiso 1 1 calc R . . H70B H 0.0251 0.7707 0.4746 0.040 Uiso 1 1 calc R . . C71 C 0.0679(3) 0.8561(2) 0.5805(3) 0.0384(7) Uani 1 1 d . . . H71A H -0.0128 0.8816 0.5695 0.058 Uiso 1 1 calc R . . H71B H 0.1291 0.8949 0.5632 0.058 Uiso 1 1 calc R . . H71C H 0.0986 0.8513 0.6392 0.058 Uiso 1 1 calc R . . C72 C 0.4300(2) 0.72752(14) 0.63351(13) 0.0152(3) Uani 1 1 d . . . C73 C 0.4776(3) 0.85612(16) 0.73121(15) 0.0267(5) Uani 1 1 d . . . H73A H 0.5699 0.8547 0.7446 0.032 Uiso 1 1 calc R . . H73B H 0.4451 0.8246 0.7714 0.032 Uiso 1 1 calc R . . C74 C 0.4454(5) 0.9508(2) 0.7335(2) 0.0475(10) Uani 1 1 d . . . H74A H 0.4837 0.9823 0.7884 0.071 Uiso 1 1 calc R . . H74B H 0.3539 0.9512 0.7205 0.071 Uiso 1 1 calc R . . H74C H 0.4775 0.9810 0.6932 0.071 Uiso 1 1 calc R . . O9 O 0.4713(3) 0.24796(15) 0.05337(12) 0.0336(5) Uani 1 1 d . . . O10 O 0.6402(2) 0.1775(2) 0.05860(13) 0.0465(8) Uani 1 1 d D . . O11 O 0.7232(2) 0.12971(13) 0.24723(17) 0.0306(5) Uani 1 1 d . . . O12 O 0.83929(17) 0.23259(12) 0.20325(12) 0.0225(3) Uani 1 1 d . . . C75 C 0.6251(2) 0.24835(13) 0.18111(12) 0.0134(3) Uani 1 1 d . . . C76 C 0.5674(3) 0.22481(15) 0.09044(14) 0.0189(4) Uani 1 1 d . A . C77A C 0.5904(5) 0.1710(4) -0.0330(3) 0.0233(8) Uiso 0.50 1 d PD A 1 H77A H 0.5620 0.1076 -0.0546 0.028 Uiso 0.50 1 calc PR A 1 H77B H 0.5163 0.2053 -0.0465 0.028 Uiso 0.50 1 calc PR A 1 C78A C 0.6718(7) 0.2008(5) -0.0690(4) 0.0367(12) Uiso 0.50 1 d PD A 1 H78A H 0.6337 0.1948 -0.1283 0.055 Uiso 0.50 1 calc PR A 1 H78B H 0.7446 0.1662 -0.0572 0.055 Uiso 0.50 1 calc PR A 1 H78C H 0.6990 0.2640 -0.0490 0.055 Uiso 0.50 1 calc PR A 1 C77B C 0.6063(5) 0.1326(4) -0.0230(3) 0.0257(9) Uiso 0.50 1 d PD A 2 H77C H 0.5311 0.1575 -0.0551 0.031 Uiso 0.50 1 calc PR A 2 H77D H 0.5821 0.0685 -0.0205 0.031 Uiso 0.50 1 calc PR A 2 C78B C 0.7014(8) 0.1386(6) -0.0664(5) 0.0469(16) Uiso 0.50 1 d PD A 2 H78D H 0.6689 0.1060 -0.1213 0.070 Uiso 0.50 1 calc PR A 2 H78E H 0.7756 0.1122 -0.0365 0.070 Uiso 0.50 1 calc PR A 2 H78F H 0.7246 0.2016 -0.0709 0.070 Uiso 0.50 1 calc PR A 2 C79 C 0.7342(2) 0.19580(14) 0.21460(14) 0.0160(4) Uani 1 1 d . A . C80 C 0.9463(2) 0.1814(2) 0.22450(19) 0.0280(5) Uani 1 1 d . . . H80A H 0.9478 0.1553 0.2761 0.034 Uiso 1 1 calc R . . H80B H 1.0250 0.2213 0.2333 0.034 Uiso 1 1 calc R . . C81 C 0.9389(6) 0.1084(6) 0.1580(4) 0.087(3) Uani 1 1 d . . . H81A H 0.9900 0.0615 0.1802 0.130 Uiso 1 1 calc R . . H81B H 0.9705 0.1326 0.1146 0.130 Uiso 1 1 calc R . . H81C H 0.8512 0.0830 0.1353 0.130 Uiso 1 1 calc R . . O13 O 0.8288(2) 0.83664(12) 0.40329(12) 0.0218(3) Uani 1 1 d . . . O14 O 0.7199(3) 0.84773(12) 0.27377(12) 0.0267(4) Uani 1 1 d . . . O15 O 0.8622(2) 0.62832(12) 0.20050(13) 0.0235(4) Uani 1 1 d . . . O16 O 0.9502(2) 0.76624(12) 0.25682(12) 0.0218(4) Uani 1 1 d . . . C82 C 0.7803(2) 0.70873(13) 0.30040(13) 0.0147(3) Uani 1 1 d . . . C83 C 0.7814(2) 0.80503(13) 0.33401(14) 0.0167(4) Uani 1 1 d . . . C84 C 0.7060(4) 0.94217(17) 0.2928(2) 0.0344(7) Uani 1 1 d . . . H84A H 0.6890 0.9713 0.2417 0.041 Uiso 1 1 calc R . . H84B H 0.7857 0.9720 0.3299 0.041 Uiso 1 1 calc R . . C85 C 0.6040(4) 0.9541(2) 0.3316(3) 0.0443(8) Uani 1 1 d . . . H85A H 0.5861 1.0168 0.3331 0.066 Uiso 1 1 calc R . . H85B H 0.6290 0.9378 0.3877 0.066 Uiso 1 1 calc R . . H85C H 0.5284 0.9156 0.3002 0.066 Uiso 1 1 calc R . . C86 C 0.8669(2) 0.69443(14) 0.24571(14) 0.0162(4) Uani 1 1 d . . . C87 C 1.0383(3) 0.76016(18) 0.20736(18) 0.0255(5) Uani 1 1 d . . . H87A H 0.9939 0.7594 0.1487 0.031 Uiso 1 1 calc R . . H87B H 1.0796 0.7043 0.2145 0.031 Uiso 1 1 calc R . . C88 C 1.1346(4) 0.8399(3) 0.2344(3) 0.0441(10) Uani 1 1 d . . . H88A H 1.1915 0.8399 0.1988 0.066 Uiso 1 1 calc R . . H88B H 1.1829 0.8373 0.2911 0.066 Uiso 1 1 calc R . . H88C H 1.0924 0.8948 0.2310 0.066 Uiso 1 1 calc R . . N1 N 0.9927(2) 0.26281(14) 0.74514(12) 0.0181(3) Uani 1 1 d . . . N2 N 1.1660(2) 0.40161(14) 0.71163(12) 0.0173(3) Uani 1 1 d . . . C89 C 0.8410(2) 0.40605(13) 0.59532(12) 0.0131(3) Uani 1 1 d . . . C90 C 0.8347(2) 0.33279(13) 0.64934(12) 0.0140(3) Uani 1 1 d . . . C91 C 0.7391(2) 0.27634(16) 0.66406(14) 0.0201(4) Uani 1 1 d . . . H91 H 0.6532 0.2808 0.6380 0.024 Uiso 1 1 calc R . . C92 C 0.7741(2) 0.21334(18) 0.71826(16) 0.0232(4) Uani 1 1 d . . . H92 H 0.7111 0.1736 0.7292 0.028 Uiso 1 1 calc R . . C93 C 0.8993(3) 0.20758(17) 0.75660(15) 0.0221(4) Uani 1 1 d . . . H93 H 0.9200 0.1628 0.7924 0.027 Uiso 1 1 calc R . . C94 C 0.9571(2) 0.32270(14) 0.69311(13) 0.0151(4) Uani 1 1 d . . . C95 C 1.0436(2) 0.39132(14) 0.67588(13) 0.0151(4) Uani 1 1 d . . . C96 C 1.2313(2) 0.47019(17) 0.69127(15) 0.0185(4) Uani 1 1 d . . . H96 H 1.3196 0.4800 0.7146 0.022 Uiso 1 1 calc R . . C97 C 1.1736(2) 0.52757(17) 0.63688(15) 0.0181(4) Uani 1 1 d . . . H97 H 1.2228 0.5766 0.6252 0.022 Uiso 1 1 calc R . . C98 C 1.0452(2) 0.51456(15) 0.59934(14) 0.0160(4) Uani 1 1 d . . . H98 H 1.0060 0.5531 0.5614 0.019 Uiso 1 1 calc R . . C99 C 0.9762(2) 0.44300(14) 0.61942(13) 0.0140(3) Uani 1 1 d . . . N3 N -0.1719(2) 0.53260(15) 0.00675(13) 0.0188(4) Uani 1 1 d . B . N4 N -0.0044(2) 0.68046(14) -0.01907(13) 0.0193(4) Uani 1 1 d . B . C100 C 0.1517(2) 0.54069(13) 0.13252(12) 0.0139(3) Uani 1 1 d . . . C101 C 0.0172(2) 0.49930(14) 0.10560(13) 0.0138(3) Uani 1 1 d . B . C102 C -0.0489(2) 0.42634(15) 0.12498(14) 0.0169(4) Uani 1 1 d . . . H102 H -0.0088 0.3897 0.1644 0.020 Uiso 1 1 calc R . . C103 C -0.1762(2) 0.40867(16) 0.08457(15) 0.0184(4) Uani 1 1 d . B . H103 H -0.2241 0.3594 0.0971 0.022 Uiso 1 1 calc R . . C104 C -0.2347(3) 0.46184(18) 0.02629(16) 0.0206(4) Uani 1 1 d . . . H104 H -0.3216 0.4477 -0.0004 0.025 Uiso 1 1 calc R B . C105 C -0.0504(2) 0.54840(14) 0.04651(13) 0.0151(4) Uani 1 1 d . . . C106 C 0.0333(2) 0.62028(14) 0.03231(13) 0.0161(4) Uani 1 1 d . B . C107 C 0.0848(3) 0.74366(16) -0.02430(16) 0.0226(4) Uani 1 1 d . . . H107 H 0.0618 0.7888 -0.0594 0.027 Uiso 1 1 calc R B . C108 C 0.2092(3) 0.74507(16) 0.01991(15) 0.0235(4) Uani 1 1 d . B . H108 H 0.2700 0.7904 0.0142 0.028 Uiso 1 1 calc R . . C109 C 0.2460(2) 0.68065(15) 0.07263(14) 0.0198(4) Uani 1 1 d . . . H109 H 0.3313 0.6810 0.1027 0.024 Uiso 1 1 calc R B . C110 C 0.1547(2) 0.61612(14) 0.07992(12) 0.0150(3) Uani 1 1 d . B . C111 C 1.3094(3) 0.15824(18) 0.69739(16) 0.0273(5) Uani 1 1 d . . . C112 C 1.1997(3) 0.10234(19) 0.65942(19) 0.0323(6) Uani 1 1 d . . . H112 H 1.1743 0.0906 0.6014 0.039 Uiso 1 1 calc R . . C113 C 1.1268(4) 0.0633(2) 0.7056(3) 0.0371(6) Uani 1 1 d . . . H113 H 1.0513 0.0262 0.6791 0.044 Uiso 1 1 calc R . . C114 C 1.1652(4) 0.0790(3) 0.7906(3) 0.0445(8) Uani 1 1 d . . . H114 H 1.1165 0.0519 0.8223 0.053 Uiso 1 1 calc R . . C115 C 1.2749(4) 0.1343(3) 0.8293(2) 0.0422(8) Uani 1 1 d . . . H115 H 1.3191 0.1242 0.8865 0.051 Uiso 1 1 calc R . . C116 C 1.3467(3) 0.1738(2) 0.78322(17) 0.0310(5) Uani 1 1 d . . . H116 H 1.4390 0.1867 0.8095 0.037 Uiso 1 1 calc R . . C117 C 1.3868(4) 0.2009(3) 0.6490(2) 0.0415(8) Uani 1 1 d . . . H11F H 1.3864 0.1594 0.6012 0.062 Uiso 1 1 calc R . . H11G H 1.4733 0.2159 0.6831 0.062 Uiso 1 1 calc R . . H11H H 1.3518 0.2557 0.6308 0.062 Uiso 1 1 calc R . . C118 C 1.1904(4) 0.4206(2) 0.93242(17) 0.0354(6) Uani 1 1 d . . . C119 C 1.0584(4) 0.4214(2) 0.91840(18) 0.0357(6) Uani 1 1 d . . . H119 H 1.0183 0.4721 0.8999 0.043 Uiso 1 1 calc R . . C120 C 0.9890(4) 0.3466(3) 0.9322(2) 0.0362(7) Uani 1 1 d . . . H120 H 0.9009 0.3478 0.9237 0.043 Uiso 1 1 calc R . . C121 C 1.0413(4) 0.2707(3) 0.9576(2) 0.0383(7) Uani 1 1 d . . . H121 H 0.9904 0.2205 0.9658 0.046 Uiso 1 1 calc R . . C122 C 1.1692(4) 0.2691(2) 0.97069(18) 0.0352(6) Uani 1 1 d . . . H122 H 1.2079 0.2175 0.9880 0.042 Uiso 1 1 calc R . . C123 C 1.2415(4) 0.3436(2) 0.95843(18) 0.0321(6) Uani 1 1 d . . . H123 H 1.3303 0.3526 0.9932 0.039 Uiso 1 1 calc R . . C124 C 1.2702(5) 0.5014(2) 0.9237(2) 0.0449(9) Uani 1 1 d . . . H12E H 1.3216 0.4849 0.8867 0.067 Uiso 1 1 calc R . . H12F H 1.3252 0.5257 0.9775 0.067 Uiso 1 1 calc R . . H12G H 1.2163 0.5468 0.9013 0.067 Uiso 1 1 calc R . . C125 C -0.3119(4) 0.7931(2) 0.0179(2) 0.0384(12) Uiso 0.60 1 d PG B 1 C126 C -0.3744(4) 0.7348(3) 0.05707(18) 0.0385(12) Uiso 0.60 1 d PG B 1 H126 H -0.3618 0.7457 0.1153 0.046 Uiso 0.60 1 d PG B 1 C127 C -0.4541(4) 0.6617(3) 0.0136(2) 0.0488(14) Uiso 0.60 1 d PG B 1 H127 H -0.4941 0.6214 0.0421 0.059 Uiso 0.60 1 d PG B 1 C128 C -0.4769(4) 0.6458(3) -0.0710(2) 0.0431(12) Uiso 0.60 1 d PG B 1 H128 H -0.5338 0.5957 -0.1013 0.052 Uiso 0.60 1 d PG B 1 C129 C -0.4157(4) 0.7039(3) -0.11114(17) 0.0323(10) Uiso 0.60 1 d PG B 1 H129 H -0.4295 0.6935 -0.1695 0.039 Uiso 0.60 1 d PG B 1 C130 C -0.3349(4) 0.7766(3) -0.0667(2) 0.0365(12) Uiso 0.60 1 d PG B 1 H130 H -0.2940 0.8165 -0.0950 0.044 Uiso 0.60 1 d PG B 1 C131 C -0.2236(6) 0.8715(3) 0.0652(3) 0.064(2) Uiso 0.60 1 d PG B 1 H13B H -0.1896 0.9039 0.0283 0.096 Uiso 0.60 1 d PG B 1 H13C H -0.2682 0.9103 0.0929 0.096 Uiso 0.60 1 d PG B 1 H13D H -0.1563 0.8506 0.1048 0.096 Uiso 0.60 1 d PG B 1 C15B C -0.4615(4) 0.6776(3) -0.0504(3) 0.0355(15) Uiso 0.40 1 d PG B 2 H15A H -0.5267 0.6294 -0.0728 0.043 Uiso 0.40 1 d PG B 2 C16B C -0.4020(4) 0.7224(3) -0.1006(2) 0.0170(9) Uiso 0.40 1 d PG B 2 H16A H -0.4281 0.7058 -0.1587 0.020 Uiso 0.40 1 d PG B 2 C17B C -0.3061(4) 0.7903(3) -0.0680(2) 0.0185(9) Uiso 0.40 1 d PG B 2 H17A H -0.2647 0.8190 -0.1037 0.022 Uiso 0.40 1 d PG B 2 C18B C -0.2688(4) 0.8175(3) 0.0157(2) 0.0337(14) Uiso 0.40 1 d PG B 2 C19B C -0.3280(6) 0.7738(4) 0.0666(2) 0.0449(19) Uiso 0.40 1 d PG B 2 H19A H -0.3028 0.7911 0.1247 0.054 Uiso 0.40 1 d PG B 2 C20B C -0.4235(6) 0.7051(4) 0.0333(3) 0.0391(17) Uiso 0.40 1 d PG B 2 H20A H -0.4642 0.6758 0.0689 0.047 Uiso 0.40 1 d PG B 2 C21B C -0.1615(7) 0.8920(5) 0.0478(4) 0.069(4) Uiso 0.40 1 d PG B 2 H21A H -0.1345 0.9128 0.0028 0.103 Uiso 0.40 1 d PG B 2 H21B H -0.1899 0.9407 0.0763 0.103 Uiso 0.40 1 d PG B 2 H21C H -0.0925 0.8695 0.0847 0.103 Uiso 0.40 1 d PG B 2 C132 C 0.0183(4) 0.6827(2) -0.22948(18) 0.0342(6) Uani 1 1 d . . . C133 C -0.0779(4) 0.7392(3) -0.2429(2) 0.0419(7) Uani 1 1 d . B . H133 H -0.0581 0.8007 -0.2475 0.050 Uiso 1 1 calc R . . C134 C -0.2013(4) 0.7076(3) -0.2496(2) 0.0408(7) Uani 1 1 d . . . H134 H -0.2649 0.7473 -0.2586 0.049 Uiso 1 1 calc R B . C135 C -0.2326(3) 0.6178(3) -0.24308(17) 0.0344(6) Uani 1 1 d . B . H135 H -0.3155 0.5908 -0.2798 0.041 Uiso 1 1 calc R . . C136 C -0.1385(3) 0.5602(2) -0.22941(18) 0.0333(6) Uani 1 1 d . . . H136 H -0.1588 0.4988 -0.2248 0.040 Uiso 1 1 calc R B . C137 C -0.0138(4) 0.5930(2) -0.22250(19) 0.0331(6) Uani 1 1 d . B . H137 H 0.0500 0.5535 -0.2129 0.040 Uiso 1 1 calc R . . C138 C 0.1514(4) 0.7170(3) -0.2212(2) 0.0426(7) Uani 1 1 d . . . H13J H 0.1640 0.7814 -0.2029 0.064 Uiso 1 1 calc R . . H13K H 0.1702 0.7066 -0.2743 0.064 Uiso 1 1 calc R . . H13L H 0.2075 0.6857 -0.1809 0.064 Uiso 1 1 calc R . . C139 C 0.3650(4) -0.0321(2) 0.0057(2) 0.0378(7) Uani 1 1 d . . . C140 C 0.2397(3) -0.0204(2) -0.0075(2) 0.0345(6) Uani 1 1 d . . . H140 H 0.1833 -0.0402 -0.0597 0.041 Uiso 1 1 calc R . . C141 C 0.1940(4) 0.0201(3) 0.0548(3) 0.0445(8) Uani 1 1 d . . . H141 H 0.1070 0.0271 0.0453 0.053 Uiso 1 1 calc R . . C142 C 0.2764(6) 0.0499(3) 0.1299(3) 0.0502(11) Uani 1 1 d . . . H142 H 0.2465 0.0781 0.1724 0.060 Uiso 1 1 calc R . . C143 C 0.4030(4) 0.0387(3) 0.1433(3) 0.0436(8) Uani 1 1 d . . . H143 H 0.4599 0.0596 0.1950 0.052 Uiso 1 1 calc R . . C144 C 0.4458(3) -0.0020(3) 0.0833(3) 0.0401(7) Uani 1 1 d . . . H144 H 0.5325 -0.0104 0.0938 0.048 Uiso 1 1 calc R . . C145 C 0.4110(6) -0.0785(3) -0.0605(3) 0.0547(11) Uani 1 1 d . . . H14F H 0.3558 -0.0704 -0.1140 0.082 Uiso 1 1 calc R . . H14G H 0.4107 -0.1426 -0.0542 0.082 Uiso 1 1 calc R . . H14H H 0.4968 -0.0531 -0.0566 0.082 Uiso 1 1 calc R . . C146 C 0.6967(7) -0.0135(4) 0.6243(4) 0.0630(13) Uani 1 1 d . . . H14I H 0.7781 0.0205 0.6269 0.076 Uiso 1 1 calc R . . H14J H 0.6884 -0.0135 0.6809 0.076 Uiso 1 1 calc R . . Cl1 Cl 0.6951(3) -0.12367(13) 0.58179(14) 0.0902(6) Uani 1 1 d . . . Cl2 Cl 0.57265(18) 0.03995(13) 0.56570(13) 0.0786(4) Uani 1 1 d . . . B1 B -0.1288(8) -0.0271(4) -0.1467(6) 0.105(4) Uani 1 1 d . . . F1 F -0.0777(3) 0.05423(19) -0.1100(2) 0.0707(10) Uani 1 1 d . . . F2 F -0.2569(4) -0.0397(4) -0.1567(6) 0.183(5) Uani 1 1 d . . . F3 F -0.0966(7) -0.0331(3) -0.2290(4) 0.122(2) Uani 1 1 d . . . F4 F -0.0730(3) -0.0924(2) -0.1049(3) 0.0819(13) Uani 1 1 d . . . B2 B -0.4391(3) 0.4074(3) -0.1849(2) 0.0345(6) Uani 1 1 d . . . F5 F -0.5209(5) 0.3825(4) -0.1446(3) 0.0955(15) Uani 1 1 d . C . F6 F -0.4908(3) 0.3974(3) -0.26693(17) 0.0694(9) Uani 1 1 d . C . F7A F -0.4314(7) 0.5023(3) -0.1539(4) 0.0704(16) Uani 0.60 1 d P C 1 F8A F -0.3195(4) 0.3899(4) -0.1634(3) 0.0589(13) Uani 0.60 1 d P C 1 F7B F -0.3550(10) 0.4744(6) -0.1604(5) 0.068(3) Uani 0.40 1 d P C 2 F8B F -0.3790(7) 0.3250(5) -0.1667(5) 0.0578(18) Uani 0.40 1 d P C 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 0.02586(9) 0.02825(8) 0.01698(7) 0.00272(6) -0.00110(6) 0.01000(6) Ag2 0.02555(9) 0.03322(9) 0.01832(7) 0.00823(6) -0.00070(6) 0.00879(7) C1 0.0153(8) 0.0096(6) 0.0114(7) 0.0034(5) 0.0033(6) -0.0007(6) C2 0.0154(8) 0.0118(7) 0.0093(7) 0.0004(5) 0.0019(6) -0.0022(6) C3 0.0140(8) 0.0108(7) 0.0103(7) 0.0021(5) 0.0027(6) 0.0004(6) C4 0.0143(8) 0.0119(7) 0.0113(7) 0.0019(6) 0.0027(6) 0.0005(6) C5 0.0147(8) 0.0108(7) 0.0104(7) 0.0022(5) 0.0030(6) 0.0007(6) C6 0.0160(8) 0.0102(7) 0.0100(7) 0.0010(5) 0.0023(6) -0.0014(6) C7 0.0160(8) 0.0102(6) 0.0096(7) 0.0027(5) 0.0021(6) -0.0003(6) C8 0.0152(8) 0.0097(6) 0.0108(7) 0.0031(5) 0.0020(6) 0.0003(6) C9 0.0180(9) 0.0089(6) 0.0112(7) 0.0017(5) 0.0046(6) -0.0001(6) C10 0.0151(8) 0.0092(6) 0.0123(7) 0.0001(5) 0.0029(6) 0.0001(6) C11 0.0171(9) 0.0095(6) 0.0107(7) 0.0001(5) 0.0017(6) -0.0014(6) C12 0.0126(8) 0.0112(7) 0.0113(7) 0.0005(5) 0.0015(6) -0.0021(6) C13 0.0148(8) 0.0106(7) 0.0110(7) 0.0013(5) 0.0015(6) -0.0005(6) C14 0.0135(8) 0.0107(7) 0.0136(7) 0.0008(6) 0.0027(6) -0.0011(6) C15 0.0154(8) 0.0126(7) 0.0107(7) 0.0011(6) 0.0021(6) 0.0012(6) C16 0.0161(9) 0.0111(7) 0.0112(7) 0.0011(6) 0.0016(6) 0.0007(6) C17 0.0165(9) 0.0113(7) 0.0113(7) 0.0006(6) 0.0025(6) 0.0011(6) C18 0.0167(9) 0.0103(7) 0.0114(7) 0.0012(5) 0.0024(6) 0.0002(6) C19 0.0179(9) 0.0100(7) 0.0105(7) 0.0004(5) 0.0031(6) 0.0004(6) C20 0.0158(8) 0.0109(7) 0.0091(7) 0.0004(5) 0.0020(6) 0.0001(6) C21 0.0151(8) 0.0129(7) 0.0088(7) -0.0001(5) 0.0026(6) -0.0007(6) C22 0.0140(8) 0.0116(7) 0.0110(7) 0.0009(6) 0.0018(6) -0.0004(6) C23 0.0156(8) 0.0107(7) 0.0103(7) 0.0015(5) 0.0026(6) 0.0001(6) C24 0.0174(9) 0.0095(6) 0.0124(7) 0.0027(6) 0.0039(6) 0.0018(6) C25 0.0152(8) 0.0094(6) 0.0112(7) 0.0012(5) 0.0029(6) -0.0006(6) C26 0.0173(9) 0.0081(6) 0.0100(7) 0.0016(5) 0.0031(6) 0.0001(6) C27 0.0157(8) 0.0094(6) 0.0106(7) 0.0011(5) 0.0033(6) -0.0023(6) C28 0.0154(8) 0.0107(7) 0.0108(7) 0.0004(5) 0.0018(6) 0.0000(6) C29 0.0175(9) 0.0104(7) 0.0091(7) 0.0011(5) 0.0015(6) -0.0015(6) C30 0.0162(9) 0.0098(7) 0.0102(7) 0.0004(5) 0.0010(6) -0.0005(6) C31 0.0169(9) 0.0107(7) 0.0102(7) 0.0027(5) 0.0019(6) 0.0005(6) C32 0.0169(9) 0.0111(7) 0.0107(7) 0.0020(6) 0.0012(6) 0.0006(6) C33 0.0162(9) 0.0106(7) 0.0117(7) 0.0019(6) 0.0007(6) 0.0009(6) C34 0.0180(9) 0.0108(7) 0.0115(7) 0.0013(6) 0.0021(6) 0.0017(6) C35 0.0188(9) 0.0100(7) 0.0109(7) 0.0006(5) 0.0022(6) 0.0010(6) C36 0.0184(9) 0.0103(7) 0.0102(7) 0.0000(5) 0.0018(6) 0.0015(6) C37 0.0169(9) 0.0106(7) 0.0105(7) -0.0003(5) 0.0026(6) -0.0010(6) C38 0.0161(9) 0.0102(7) 0.0103(7) -0.0005(5) 0.0011(6) -0.0006(6) C39 0.0157(8) 0.0102(7) 0.0103(7) 0.0008(5) 0.0011(6) -0.0012(6) C40 0.0145(8) 0.0107(7) 0.0112(7) -0.0009(6) 0.0017(6) -0.0020(6) C41 0.0151(8) 0.0118(7) 0.0105(7) 0.0019(6) 0.0021(6) -0.0002(6) C42 0.0149(8) 0.0108(7) 0.0104(7) 0.0010(5) 0.0014(6) 0.0001(6) C43 0.0157(8) 0.0111(7) 0.0113(7) 0.0021(6) 0.0040(6) 0.0005(6) C44 0.0158(8) 0.0091(6) 0.0109(7) 0.0008(5) 0.0029(6) -0.0009(6) C45 0.0176(9) 0.0122(7) 0.0098(7) 0.0001(6) 0.0030(6) -0.0004(6) C46 0.0177(9) 0.0101(7) 0.0093(7) 0.0020(5) 0.0034(6) -0.0017(6) C47 0.0181(9) 0.0112(7) 0.0092(7) 0.0018(5) 0.0031(6) -0.0012(6) C48 0.0170(9) 0.0115(7) 0.0085(7) 0.0021(5) 0.0005(6) 0.0002(6) C49 0.0175(9) 0.0106(7) 0.0107(7) 0.0013(6) 0.0012(6) -0.0017(6) C50 0.0192(9) 0.0108(7) 0.0114(7) 0.0021(6) 0.0032(6) -0.0002(6) C51 0.0167(9) 0.0088(6) 0.0122(7) 0.0019(5) 0.0015(6) 0.0001(6) C52 0.0185(9) 0.0085(6) 0.0112(7) 0.0018(5) 0.0032(6) -0.0002(6) C53 0.0166(8) 0.0082(6) 0.0121(7) 0.0005(5) 0.0018(6) -0.0008(6) C54 0.0190(9) 0.0088(6) 0.0116(7) 0.0013(5) 0.0015(6) -0.0010(6) C55 0.0162(9) 0.0100(7) 0.0111(7) 0.0015(5) 0.0013(6) -0.0020(6) C56 0.0170(9) 0.0114(7) 0.0119(7) 0.0008(6) 0.0014(6) -0.0019(6) C57 0.0186(9) 0.0097(6) 0.0101(7) 0.0018(5) 0.0035(6) -0.0004(6) C58 0.0175(9) 0.0109(7) 0.0113(7) 0.0011(6) 0.0039(6) -0.0011(6) C59 0.0167(9) 0.0117(7) 0.0111(7) 0.0014(6) 0.0040(6) -0.0004(6) C60 0.0158(9) 0.0107(7) 0.0117(7) -0.0001(6) 0.0030(6) -0.0021(6) O1 0.0268(9) 0.0177(7) 0.0242(8) -0.0048(6) 0.0126(7) -0.0044(6) O2 0.0202(8) 0.0190(7) 0.0208(7) -0.0041(6) 0.0090(6) -0.0056(6) O3 0.0312(9) 0.0149(6) 0.0153(7) -0.0007(5) 0.0031(6) 0.0010(6) O4 0.0586(15) 0.0106(6) 0.0165(8) 0.0021(6) -0.0015(8) 0.0047(7) C61 0.0165(9) 0.0099(7) 0.0118(7) 0.0018(6) 0.0030(6) -0.0010(6) C62 0.0181(9) 0.0127(7) 0.0132(8) 0.0028(6) 0.0027(7) -0.0003(6) C63 0.0206(10) 0.0248(10) 0.0198(9) -0.0010(8) 0.0091(8) -0.0002(8) C64 0.0251(12) 0.0307(12) 0.0392(14) 0.0005(11) 0.0141(11) -0.0065(10) C65 0.0156(9) 0.0118(7) 0.0136(8) 0.0020(6) 0.0032(6) -0.0019(6) C66 0.183(7) 0.0156(12) 0.0277(15) 0.0042(11) 0.005(3) 0.032(2) C67 0.056(2) 0.044(2) 0.056(2) 0.0072(17) 0.012(2) -0.0026(18) O5 0.0444(13) 0.0265(9) 0.0182(8) 0.0072(6) 0.0076(8) 0.0187(8) O6 0.0154(7) 0.0226(7) 0.0329(9) 0.0033(7) 0.0034(6) 0.0035(6) O7 0.0519(13) 0.0181(7) 0.0147(7) -0.0020(6) -0.0036(8) 0.0117(8) O8 0.0372(10) 0.0150(6) 0.0153(7) -0.0041(5) -0.0035(6) 0.0075(6) C68 0.0193(9) 0.0112(7) 0.0119(7) -0.0017(6) 0.0019(6) 0.0012(6) C69 0.0231(10) 0.0133(7) 0.0150(8) -0.0011(6) 0.0007(7) 0.0043(7) C70 0.0180(10) 0.0222(10) 0.0541(18) -0.0039(11) 0.0008(11) 0.0053(8) C71 0.0317(14) 0.0325(13) 0.052(2) -0.0018(13) 0.0143(14) 0.0083(11) C72 0.0172(9) 0.0138(7) 0.0131(7) -0.0015(6) 0.0028(6) 0.0015(6) C73 0.0364(13) 0.0188(9) 0.0182(9) -0.0067(7) -0.0032(9) 0.0085(8) C74 0.081(3) 0.0204(11) 0.0306(14) -0.0091(10) -0.0053(15) 0.0198(14) O9 0.0501(14) 0.0300(9) 0.0140(7) -0.0026(6) -0.0051(8) 0.0156(9) O10 0.0209(9) 0.090(2) 0.0207(9) -0.0307(11) 0.0057(7) -0.0029(11) O11 0.0351(11) 0.0177(7) 0.0485(13) 0.0150(8) 0.0225(10) 0.0096(7) O12 0.0175(7) 0.0206(7) 0.0282(8) 0.0073(6) 0.0033(6) -0.0018(6) C75 0.0182(9) 0.0106(7) 0.0107(7) 0.0007(6) 0.0031(6) -0.0003(6) C76 0.0269(11) 0.0145(8) 0.0138(8) -0.0004(6) 0.0050(7) -0.0041(7) C79 0.0197(9) 0.0130(7) 0.0149(8) -0.0010(6) 0.0055(7) -0.0010(6) C80 0.0160(9) 0.0339(12) 0.0317(12) 0.0044(10) 0.0025(9) 0.0006(8) C81 0.061(3) 0.145(7) 0.048(3) -0.027(3) 0.001(2) 0.063(4) O13 0.0263(9) 0.0176(7) 0.0180(7) -0.0026(6) 0.0027(6) -0.0031(6) O14 0.0491(12) 0.0100(6) 0.0167(7) 0.0021(5) 0.0013(7) 0.0019(7) O15 0.0312(10) 0.0151(7) 0.0255(8) -0.0033(6) 0.0138(7) -0.0053(6) O16 0.0258(9) 0.0155(7) 0.0253(8) -0.0025(6) 0.0132(7) -0.0072(6) C82 0.0184(9) 0.0102(7) 0.0149(8) 0.0023(6) 0.0045(7) -0.0033(6) C83 0.0234(10) 0.0093(7) 0.0167(9) 0.0014(6) 0.0050(7) -0.0022(7) C84 0.0536(18) 0.0122(9) 0.0318(13) 0.0020(8) 0.0007(12) 0.0070(10) C85 0.058(2) 0.0238(12) 0.0440(18) 0.0021(11) 0.0004(16) 0.0091(13) C86 0.0199(10) 0.0129(7) 0.0153(8) 0.0030(6) 0.0049(7) -0.0028(7) C87 0.0264(12) 0.0242(10) 0.0274(11) -0.0023(9) 0.0140(9) -0.0062(9) C88 0.0422(19) 0.0349(15) 0.058(2) -0.0083(15) 0.0300(17) -0.0187(14) N1 0.0220(9) 0.0178(7) 0.0139(7) 0.0051(6) 0.0020(6) 0.0039(6) N2 0.0148(9) 0.0217(8) 0.0129(7) -0.0004(6) -0.0001(6) 0.0037(7) C89 0.0150(8) 0.0135(7) 0.0099(7) 0.0014(6) 0.0021(6) 0.0002(6) C90 0.0164(8) 0.0128(7) 0.0117(7) 0.0026(6) 0.0017(6) 0.0013(6) C91 0.0188(9) 0.0227(9) 0.0183(9) 0.0097(7) 0.0019(7) 0.0007(7) C92 0.0219(10) 0.0246(10) 0.0231(10) 0.0135(8) 0.0030(8) 0.0011(8) C93 0.0263(11) 0.0210(9) 0.0183(9) 0.0081(7) 0.0024(8) 0.0038(8) C94 0.0185(9) 0.0159(8) 0.0099(7) 0.0011(6) 0.0017(6) 0.0032(7) C95 0.0173(9) 0.0153(8) 0.0110(7) 0.0002(6) 0.0008(7) 0.0025(7) C96 0.0150(10) 0.0224(9) 0.0171(9) 0.0015(7) 0.0029(7) 0.0008(7) C97 0.0159(10) 0.0214(9) 0.0156(9) -0.0016(7) 0.0035(7) -0.0008(7) C98 0.0162(9) 0.0155(8) 0.0155(8) 0.0008(6) 0.0038(7) -0.0002(7) C99 0.0151(9) 0.0149(7) 0.0107(7) -0.0005(6) 0.0016(6) 0.0009(6) N3 0.0189(10) 0.0215(8) 0.0156(8) 0.0029(7) 0.0032(7) 0.0027(7) N4 0.0255(10) 0.0169(7) 0.0130(7) 0.0040(6) -0.0003(7) 0.0038(7) C100 0.0164(9) 0.0129(7) 0.0102(7) 0.0023(6) -0.0001(6) -0.0006(6) C101 0.0159(9) 0.0133(7) 0.0110(7) 0.0012(6) 0.0016(6) 0.0009(6) C102 0.0179(10) 0.0180(8) 0.0133(8) 0.0028(6) 0.0016(7) 0.0001(7) C103 0.0185(10) 0.0204(9) 0.0155(9) 0.0052(7) 0.0034(7) -0.0015(7) C104 0.0174(11) 0.0258(10) 0.0173(9) 0.0022(8) 0.0026(8) 0.0018(8) C105 0.0169(9) 0.0162(8) 0.0115(7) 0.0013(6) 0.0023(7) 0.0028(7) C106 0.0216(10) 0.0145(8) 0.0112(7) 0.0030(6) 0.0014(7) 0.0038(7) C107 0.0283(12) 0.0181(9) 0.0191(9) 0.0091(7) 0.0001(8) 0.0012(8) C108 0.0314(12) 0.0179(9) 0.0192(9) 0.0091(7) 0.0015(8) -0.0005(8) C109 0.0240(10) 0.0168(8) 0.0168(8) 0.0055(7) 0.0021(7) -0.0008(7) C110 0.0205(9) 0.0124(7) 0.0102(7) 0.0021(6) 0.0010(6) 0.0003(6) C111 0.0386(14) 0.0196(9) 0.0205(10) 0.0035(7) 0.0009(9) 0.0058(9) C112 0.0416(15) 0.0227(10) 0.0278(12) -0.0016(9) 0.0019(11) 0.0035(10) C113 0.0388(15) 0.0226(11) 0.0522(19) 0.0079(11) 0.0140(14) 0.0070(10) C114 0.051(2) 0.0445(17) 0.051(2) 0.0250(16) 0.0254(17) 0.0266(16) C115 0.0524(19) 0.056(2) 0.0242(12) 0.0139(12) 0.0100(12) 0.0337(17) C116 0.0360(14) 0.0320(12) 0.0223(11) 0.0015(9) -0.0002(10) 0.0173(11) C117 0.0453(19) 0.0432(17) 0.0344(15) 0.0137(13) 0.0066(14) -0.0022(14) C118 0.0525(18) 0.0305(12) 0.0187(10) -0.0053(9) 0.0046(11) 0.0015(12) C119 0.0525(19) 0.0346(13) 0.0199(11) -0.0033(9) 0.0101(11) 0.0095(13) C120 0.0435(18) 0.0427(16) 0.0245(13) -0.0033(11) 0.0144(12) 0.0069(14) C121 0.0486(19) 0.0412(16) 0.0280(13) 0.0046(11) 0.0151(13) 0.0054(14) C122 0.0482(18) 0.0341(13) 0.0222(11) 0.0047(10) 0.0063(11) 0.0052(12) C123 0.0413(16) 0.0321(13) 0.0180(10) -0.0011(9) 0.0007(10) 0.0024(11) C124 0.071(3) 0.0300(14) 0.0290(14) -0.0010(11) 0.0103(15) -0.0111(15) C132 0.0435(17) 0.0374(14) 0.0233(11) 0.0013(10) 0.0116(11) 0.0076(12) C133 0.054(2) 0.0359(15) 0.0423(17) 0.0113(13) 0.0193(15) 0.0139(14) C134 0.0492(19) 0.0466(18) 0.0324(14) 0.0088(13) 0.0147(13) 0.0225(15) C135 0.0365(15) 0.0477(17) 0.0150(10) -0.0037(10) 0.0004(9) 0.0114(13) C136 0.0419(16) 0.0337(13) 0.0213(11) -0.0064(9) 0.0058(10) 0.0055(11) C137 0.0400(16) 0.0393(15) 0.0192(11) -0.0035(10) 0.0072(10) 0.0098(12) C138 0.0451(19) 0.0499(19) 0.0358(16) 0.0005(14) 0.0181(14) 0.0031(15) C139 0.0472(18) 0.0279(12) 0.0458(17) 0.0113(12) 0.0233(15) 0.0054(12) C140 0.0415(16) 0.0244(11) 0.0332(13) 0.0043(10) 0.0028(11) 0.0002(10) C141 0.0367(17) 0.0440(17) 0.051(2) -0.0054(15) 0.0128(15) 0.0029(14) C142 0.078(3) 0.0377(17) 0.0389(18) -0.0058(14) 0.027(2) -0.0018(18) C143 0.0416(18) 0.0411(17) 0.0424(17) 0.0043(14) 0.0039(14) -0.0049(14) C144 0.0309(14) 0.0413(16) 0.0463(18) 0.0167(14) 0.0035(13) 0.0015(12) C145 0.070(3) 0.047(2) 0.061(3) 0.0101(18) 0.040(2) 0.015(2) C146 0.082(4) 0.049(2) 0.054(3) -0.0018(19) 0.015(2) -0.001(2) Cl1 0.1105(15) 0.0653(9) 0.0883(12) -0.0176(8) 0.0207(11) 0.0202(9) Cl2 0.0712(9) 0.0763(9) 0.0971(12) 0.0204(8) 0.0336(9) 0.0112(7) B1 0.091(5) 0.036(2) 0.132(7) 0.042(3) -0.070(5) -0.031(3) F1 0.0662(18) 0.0361(12) 0.094(2) 0.0225(14) -0.0069(17) -0.0153(12) F2 0.064(2) 0.086(3) 0.331(11) 0.111(5) -0.086(4) -0.033(2) F3 0.152(5) 0.074(3) 0.095(3) 0.015(2) -0.036(3) -0.034(3) F4 0.0639(19) 0.0442(14) 0.112(3) 0.0336(17) -0.0276(19) -0.0067(13) B2 0.0280(14) 0.0443(18) 0.0283(14) -0.0012(12) 0.0038(11) 0.0043(12) F5 0.092(3) 0.122(4) 0.092(3) 0.019(3) 0.061(3) -0.006(3) F6 0.0644(18) 0.105(3) 0.0300(11) -0.0065(13) -0.0050(11) 0.0307(17) F7A 0.075(4) 0.037(2) 0.094(4) -0.013(2) 0.026(3) -0.010(2) F8A 0.036(2) 0.093(4) 0.044(2) 0.003(2) 0.0016(16) 0.023(2) F7B 0.076(6) 0.062(5) 0.050(4) 0.003(3) 0.004(4) -0.039(5) F8B 0.054(4) 0.058(4) 0.075(5) 0.040(4) 0.023(3) 0.032(3) _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 N2 2.363(2) . ? Ag1 N1 2.382(2) . ? Ag1 C116 2.485(3) . ? Ag1 C123 2.580(3) . ? Ag1 C115 2.591(4) . ? Ag2 N3 2.353(2) . ? Ag2 N4 2.402(2) . ? Ag2 C129 2.437(5) . ? Ag2 C16B 2.475(5) . ? Ag2 C135 2.537(3) . ? Ag2 C130 2.632(4) . ? Ag2 C17B 2.638(5) . ? C1 C9 1.476(3) . ? C1 C6 1.485(3) . ? C1 C61 1.514(3) . ? C1 C2 1.580(3) . ? C2 C12 1.482(3) . ? C2 C3 1.490(3) . ? C2 C61 1.514(3) . ? C3 C4 1.385(3) . ? C3 C14 1.426(3) . ? C4 C17 1.425(3) . ? C4 C5 1.457(3) . ? C5 C6 1.383(3) . ? C5 C19 1.422(3) . ? C6 C7 1.421(3) . ? C7 C21 1.385(3) . ? C7 C8 1.460(3) . ? C8 C24 1.386(3) . ? C8 C9 1.423(3) . ? C9 C10 1.383(3) . ? C10 C26 1.432(3) . ? C10 C11 1.462(3) . ? C11 C12 1.377(3) . ? C11 C28 1.419(3) . ? C12 C13 1.417(3) . ? C13 C30 1.394(3) . ? C13 C14 1.461(3) . ? C14 C15 1.385(3) . ? C15 C16 1.422(3) . ? C15 C32 1.492(3) . ? C16 C17 1.386(3) . ? C16 C34 1.470(3) . ? C17 C18 1.482(3) . ? C18 C19 1.478(3) . ? C18 C68 1.514(3) . ? C18 C36 1.601(3) . ? C19 C20 1.379(3) . ? C20 C21 1.421(3) . ? C20 C38 1.468(3) . ? C21 C22 1.491(3) . ? C22 C39 1.488(3) . ? C22 C89 1.523(3) . ? C22 C23 1.577(3) . ? C23 C42 1.480(3) . ? C23 C24 1.480(3) . ? C23 C89 1.547(3) . ? C24 C25 1.421(3) . ? C25 C26 1.387(3) . ? C25 C43 1.467(3) . ? C26 C27 1.483(3) . ? C27 C28 1.488(3) . ? C27 C75 1.504(3) . ? C27 C45 1.579(3) . ? C28 C29 1.382(3) . ? C29 C30 1.422(3) . ? C29 C47 1.468(3) . ? C30 C31 1.488(3) . ? C31 C48 1.483(3) . ? C31 C100 1.524(3) . ? C31 C32 1.572(3) . ? C32 C33 1.478(3) . ? C32 C100 1.523(3) . ? C33 C50 1.386(3) . ? C33 C34 1.421(3) . ? C34 C35 1.386(3) . ? C35 C52 1.413(3) . ? C35 C36 1.478(3) . ? C36 C37 1.478(3) . ? C36 C68 1.516(3) . ? C37 C38 1.388(3) . ? C37 C53 1.428(3) . ? C38 C39 1.420(3) . ? C39 C40 1.387(3) . ? C40 C54 1.417(3) . ? C40 C41 1.472(3) . ? C41 C42 1.389(3) . ? C41 C60 1.420(3) . ? C42 C43 1.428(3) . ? C43 C44 1.390(3) . ? C44 C59 1.421(3) . ? C44 C45 1.481(3) . ? C45 C46 1.485(3) . ? C45 C75 1.515(3) . ? C46 C47 1.394(3) . ? C46 C58 1.420(3) . ? C47 C48 1.417(3) . ? C48 C49 1.389(3) . ? C49 C57 1.426(3) . ? C49 C50 1.462(3) . ? C50 C51 1.416(3) . ? C51 C52 1.387(3) . ? C51 C56 1.481(3) . ? C52 C53 1.467(3) . ? C53 C54 1.383(3) . ? C54 C55 1.480(3) . ? C55 C60 1.483(3) . ? C55 C82 1.520(3) . ? C55 C56 1.590(3) . ? C56 C57 1.474(3) . ? C56 C82 1.516(3) . ? C57 C58 1.378(3) . ? C58 C59 1.467(3) . ? C59 C60 1.392(3) . ? O1 C62 1.198(3) . ? O2 C62 1.332(3) . ? O2 C63 1.459(3) . ? O3 C65 1.197(3) . ? O4 C65 1.328(3) . ? O4 C66 1.452(4) . ? C61 C62 1.500(3) . ? C61 C65 1.510(3) . ? C63 C64 1.500(4) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C66 C67 1.741(10) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? O5 C69 1.195(3) . ? O6 C69 1.337(3) . ? O6 C70 1.463(3) . ? O7 C72 1.196(3) . ? O8 C72 1.321(3) . ? O8 C73 1.454(3) . ? C68 C72 1.499(3) . ? C68 C69 1.506(3) . ? C70 C71 1.486(5) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C73 C74 1.497(4) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? O9 C76 1.183(4) . ? O10 C76 1.302(4) . ? O10 C77B 1.432(5) . ? O10 C77A 1.503(5) . ? O11 C79 1.196(3) . ? O12 C79 1.317(3) . ? O12 C80 1.448(3) . ? C75 C76 1.507(3) . ? C75 C79 1.510(3) . ? C77A C78A 1.288(7) . ? C77A H77A 0.9900 . ? C77A H77B 0.9900 . ? C78A H78A 0.9800 . ? C78A H78B 0.9800 . ? C78A H78C 0.9800 . ? C77B C78B 1.434(7) . ? C77B H77C 0.9900 . ? C77B H77D 0.9900 . ? C78B H78D 0.9800 . ? C78B H78E 0.9800 . ? C78B H78F 0.9800 . ? C80 C81 1.487(7) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? O13 C83 1.197(3) . ? O14 C83 1.324(3) . ? O14 C84 1.460(3) . ? O15 C86 1.192(3) . ? O16 C86 1.333(3) . ? O16 C87 1.446(3) . ? C82 C83 1.510(3) . ? C82 C86 1.511(3) . ? C84 C85 1.461(6) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C87 C88 1.498(4) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? N1 C94 1.330(3) . ? N1 C93 1.341(4) . ? N2 C95 1.324(3) . ? N2 C96 1.338(3) . ? C89 C99 1.493(3) . ? C89 C90 1.507(3) . ? C90 C91 1.393(3) . ? C90 C94 1.395(3) . ? C91 C92 1.389(3) . ? C91 H91 0.9500 . ? C92 C93 1.384(4) . ? C92 H92 0.9500 . ? C93 H93 0.9500 . ? C94 C95 1.455(3) . ? C95 C99 1.392(3) . ? C96 C97 1.390(4) . ? C96 H96 0.9500 . ? C97 C98 1.390(3) . ? C97 H97 0.9500 . ? C98 C99 1.392(3) . ? C98 H98 0.9500 . ? N3 C105 1.332(3) . ? N3 C104 1.342(3) . ? N4 C106 1.331(3) . ? N4 C107 1.343(3) . ? C100 C101 1.507(3) . ? C100 C110 1.511(3) . ? C101 C102 1.385(3) . ? C101 C105 1.395(3) . ? C102 C103 1.392(4) . ? C102 H102 0.9500 . ? C103 C104 1.390(4) . ? C103 H103 0.9500 . ? C104 H104 0.9500 . ? C105 C106 1.449(3) . ? C106 C110 1.387(3) . ? C107 C108 1.386(4) . ? C107 H107 0.9500 . ? C108 C109 1.393(3) . ? C108 H108 0.9500 . ? C109 C110 1.385(3) . ? C109 H109 0.9500 . ? C111 C112 1.393(4) . ? C111 C116 1.403(4) . ? C111 C117 1.483(5) . ? C112 C113 1.397(5) . ? C112 H112 0.9500 . ? C113 C114 1.389(6) . ? C113 H113 0.9500 . ? C114 C115 1.392(7) . ? C114 H114 0.9500 . ? C115 C116 1.390(6) . ? C115 H115 1.0000 . ? C116 H116 1.0000 . ? C117 H11F 0.9800 . ? C117 H11G 0.9800 . ? C117 H11H 0.9800 . ? C118 C123 1.387(5) . ? C118 C119 1.420(6) . ? C118 C124 1.490(5) . ? C119 C120 1.387(6) . ? C119 H119 0.9500 . ? C120 C121 1.374(6) . ? C120 H120 0.9500 . ? C121 C122 1.378(6) . ? C121 H121 0.9500 . ? C122 C123 1.389(5) . ? C122 H122 0.9500 . ? C123 H123 1.0000 . ? C124 H12E 0.9800 . ? C124 H12F 0.9800 . ? C124 H12G 0.9800 . ? C125 C130 1.3903 . ? C125 C126 1.3937 . ? C125 C131 1.4990 . ? C126 C127 1.3823 . ? C126 H126 0.9600 . ? C127 C128 1.3898 . ? C127 H127 0.9599 . ? C128 C129 1.3944 . ? C128 H128 0.9600 . ? C129 C130 1.3884 . ? C129 H129 0.9601 . ? C130 H130 0.9600 . ? C131 H13C 0.9600 . ? C15B C20B 1.3904 . ? C15B C16B 1.3936 . ? C15B H15A 0.9600 . ? C16B C17B 1.3821 . ? C16B H16A 0.9600 . ? C17B C18B 1.3898 . ? C17B H17A 0.9600 . ? C18B C19B 1.3943 . ? C18B C21B 1.5231 . ? C19B C20B 1.3887 . ? C19B H19A 0.9598 . ? C20B H20A 0.9599 . ? C21B H21A 0.9598 . ? C21B H21B 0.9602 . ? C21B H21C 0.9600 . ? C132 C137 1.395(5) . ? C132 C133 1.399(5) . ? C132 C138 1.490(6) . ? C133 C134 1.383(6) . ? C133 H133 0.9500 . ? C134 C135 1.392(6) . ? C134 H134 0.9500 . ? C135 C136 1.394(5) . ? C135 H135 1.0000 . ? C136 C137 1.401(6) . ? C136 H136 0.9500 . ? C137 H137 0.9500 . ? C138 H13J 0.9800 . ? C138 H13K 0.9800 . ? C138 H13L 0.9800 . ? C139 C140 1.373(6) . ? C139 C144 1.403(6) . ? C139 C145 1.492(6) . ? C140 C141 1.400(6) . ? C140 H140 0.9500 . ? C141 C142 1.379(7) . ? C141 H141 0.9500 . ? C142 C143 1.386(8) . ? C142 H142 0.9500 . ? C143 C144 1.351(6) . ? C143 H143 0.9500 . ? C144 H144 0.9500 . ? C145 H14F 0.9800 . ? C145 H14G 0.9800 . ? C145 H14H 0.9800 . ? C146 Cl1 1.748(6) . ? C146 Cl2 1.770(7) . ? C146 H14I 0.9900 . ? C146 H14J 0.9900 . ? B1 F1 1.338(7) . ? B1 F4 1.358(6) . ? B1 F2 1.379(11) . ? B1 F3 1.527(15) . ? B2 F7B 1.281(7) . ? B2 F5 1.320(5) . ? B2 F8A 1.333(6) . ? B2 F6 1.353(4) . ? B2 F7A 1.468(7) . ? B2 F8B 1.472(7) . ? 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 N2 Ag1 N1 76.00(7) . . ? N2 Ag1 C116 121.04(9) . . ? N1 Ag1 C116 116.95(10) . . ? N2 Ag1 C123 118.35(9) . . ? N1 Ag1 C123 106.22(10) . . ? C116 Ag1 C123 112.18(10) . . ? N2 Ag1 C115 147.47(9) . . ? N1 Ag1 C115 100.62(12) . . ? C116 Ag1 C115 31.70(12) . . ? C123 Ag1 C115 93.85(11) . . ? N3 Ag2 N4 75.92(8) . . ? N3 Ag2 C129 119.76(10) . . ? N4 Ag2 C129 134.86(10) . . ? N3 Ag2 C16B 120.92(11) . . ? N4 Ag2 C16B 127.40(10) . . ? C129 Ag2 C16B 7.47(11) . . ? N3 Ag2 C135 130.84(10) . . ? N4 Ag2 C135 107.21(10) . . ? C129 Ag2 C135 93.15(10) . . ? C16B Ag2 C135 96.52(11) . . ? N3 Ag2 C130 121.95(9) . . ? N4 Ag2 C130 103.41(10) . . ? C129 Ag2 C130 31.49(5) . . ? C16B Ag2 C130 24.03(11) . . ? C135 Ag2 C130 105.35(11) . . ? N3 Ag2 C17B 125.44(9) . . ? N4 Ag2 C17B 96.81(10) . . ? C129 Ag2 C17B 38.50(12) . . ? C16B Ag2 C17B 31.15(5) . . ? C135 Ag2 C17B 103.27(11) . . ? C130 Ag2 C17B 8.13(10) . . ? C9 C1 C6 105.49(18) . . ? C9 C1 C61 123.31(17) . . ? C6 C1 C61 128.21(19) . . ? C9 C1 C2 115.61(17) . . ? C6 C1 C2 116.58(17) . . ? C61 C1 C2 58.54(13) . . ? C12 C2 C3 104.94(17) . . ? C12 C2 C61 124.94(17) . . ? C3 C2 C61 127.24(18) . . ? C12 C2 C1 116.67(18) . . ? C3 C2 C1 115.50(16) . . ? C61 C2 C1 58.58(13) . . ? C4 C3 C14 119.16(17) . . ? C4 C3 C2 122.68(19) . . ? C14 C3 C2 108.21(16) . . ? C3 C4 C17 120.38(19) . . ? C3 C4 C5 121.41(19) . . ? C17 C4 C5 107.67(17) . . ? C6 C5 C19 119.9(2) . . ? C6 C5 C4 120.74(17) . . ? C19 C5 C4 109.23(17) . . ? C5 C6 C7 119.48(18) . . ? C5 C6 C1 122.66(19) . . ? C7 C6 C1 108.10(18) . . ? C21 C7 C6 120.76(19) . . ? C21 C7 C8 121.3(2) . . ? C6 C7 C8 108.64(17) . . ? C24 C8 C9 120.42(18) . . ? C24 C8 C7 120.79(18) . . ? C9 C8 C7 108.15(19) . . ? C10 C9 C8 120.0(2) . . ? C10 C9 C1 122.5(2) . . ? C8 C9 C1 108.51(17) . . ? C9 C10 C26 119.79(19) . . ? C9 C10 C11 121.5(2) . . ? C26 C10 C11 107.66(18) . . ? C12 C11 C28 120.28(19) . . ? C12 C11 C10 120.45(18) . . ? C28 C11 C10 108.95(19) . . ? C11 C12 C13 120.15(19) . . ? C11 C12 C2 122.43(19) . . ? C13 C12 C2 108.97(18) . . ? C30 C13 C12 120.2(2) . . ? C30 C13 C14 121.71(18) . . ? C12 C13 C14 108.27(17) . . ? C15 C14 C3 120.69(18) . . ? C15 C14 C13 120.34(19) . . ? C3 C14 C13 108.45(18) . . ? C14 C15 C16 119.57(19) . . ? C14 C15 C32 122.29(18) . . ? C16 C15 C32 108.86(17) . . ? C17 C16 C15 120.14(18) . . ? C17 C16 C34 120.68(19) . . ? C15 C16 C34 108.09(18) . . ? C16 C17 C4 119.80(18) . . ? C16 C17 C18 122.90(19) . . ? C4 C17 C18 108.48(18) . . ? C19 C18 C17 105.56(16) . . ? C19 C18 C68 128.32(18) . . ? C17 C18 C68 123.37(19) . . ? C19 C18 C36 116.19(19) . . ? C17 C18 C36 115.73(17) . . ? C68 C18 C36 58.16(13) . . ? C20 C19 C5 119.94(19) . . ? C20 C19 C18 123.07(19) . . ? C5 C19 C18 107.82(18) . . ? C19 C20 C21 120.56(18) . . ? C19 C20 C38 120.90(19) . . ? C21 C20 C38 108.19(19) . . ? C7 C21 C20 118.9(2) . . ? C7 C21 C22 122.58(18) . . ? C20 C21 C22 109.15(17) . . ? C39 C22 C21 104.02(18) . . ? C39 C22 C89 127.28(19) . . ? C21 C22 C89 125.79(18) . . ? C39 C22 C23 116.04(17) . . ? C21 C22 C23 115.45(16) . . ? C89 C22 C23 59.87(14) . . ? C42 C23 C24 104.94(16) . . ? C42 C23 C89 126.02(18) . . ? C24 C23 C89 125.64(18) . . ? C42 C23 C22 116.63(16) . . ? C24 C23 C22 116.94(18) . . ? C89 C23 C22 58.33(13) . . ? C8 C24 C25 119.50(19) . . ? C8 C24 C23 122.36(18) . . ? C25 C24 C23 109.16(18) . . ? C26 C25 C24 120.4(2) . . ? C26 C25 C43 121.15(18) . . ? C24 C25 C43 107.93(16) . . ? C25 C26 C10 119.73(18) . . ? C25 C26 C27 122.72(18) . . ? C10 C26 C27 108.72(18) . . ? C26 C27 C28 105.05(17) . . ? C26 C27 C75 124.06(19) . . ? C28 C27 C75 128.07(18) . . ? C26 C27 C45 115.61(16) . . ? C28 C27 C45 116.12(17) . . ? C75 C27 C45 58.82(13) . . ? C29 C28 C11 119.4(2) . . ? C29 C28 C27 122.81(19) . . ? C11 C28 C27 108.40(18) . . ? C28 C29 C30 120.89(19) . . ? C28 C29 C47 120.9(2) . . ? C30 C29 C47 107.85(18) . . ? C13 C30 C29 118.82(19) . . ? C13 C30 C31 122.44(18) . . ? C29 C30 C31 109.34(18) . . ? C48 C31 C30 103.96(18) . . ? C48 C31 C100 126.99(17) . . ? C30 C31 C100 126.37(19) . . ? C48 C31 C32 116.44(17) . . ? C30 C31 C32 115.39(17) . . ? C100 C31 C32 58.91(14) . . ? C33 C32 C15 104.50(17) . . ? C33 C32 C100 125.73(18) . . ? C15 C32 C100 126.31(19) . . ? C33 C32 C31 116.08(19) . . ? C15 C32 C31 117.28(16) . . ? C100 C32 C31 58.97(14) . . ? C50 C33 C34 118.82(19) . . ? C50 C33 C32 122.87(19) . . ? C34 C33 C32 109.43(19) . . ? C35 C34 C33 120.5(2) . . ? C35 C34 C16 121.32(19) . . ? C33 C34 C16 107.90(17) . . ? C34 C35 C52 119.81(19) . . ? C34 C35 C36 122.46(19) . . ? C52 C35 C36 108.79(19) . . ? C35 C36 C37 105.49(18) . . ? C35 C36 C68 124.4(2) . . ? C37 C36 C68 127.64(18) . . ? C35 C36 C18 116.23(17) . . ? C37 C36 C18 115.23(17) . . ? C68 C36 C18 58.03(14) . . ? C38 C37 C53 118.9(2) . . ? C38 C37 C36 123.47(19) . . ? C53 C37 C36 108.15(18) . . ? C37 C38 C39 120.92(19) . . ? C37 C38 C20 120.6(2) . . ? C39 C38 C20 107.90(17) . . ? C40 C39 C38 119.04(19) . . ? C40 C39 C22 122.22(18) . . ? C38 C39 C22 109.44(18) . . ? C39 C40 C54 120.7(2) . . ? C39 C40 C41 121.53(18) . . ? C54 C40 C41 108.14(18) . . ? C42 C41 C60 121.42(17) . . ? C42 C41 C40 120.11(19) . . ? C60 C41 C40 108.21(18) . . ? C41 C42 C43 118.77(18) . . ? C41 C42 C23 122.93(18) . . ? C43 C42 C23 108.77(16) . . ? C44 C43 C42 120.27(18) . . ? C44 C43 C25 120.63(19) . . ? C42 C43 C25 108.09(17) . . ? C43 C44 C59 120.06(17) . . ? C43 C44 C45 122.18(18) . . ? C59 C44 C45 109.17(18) . . ? C44 C45 C46 104.86(16) . . ? C44 C45 C75 124.50(19) . . ? C46 C45 C75 127.48(18) . . ? C44 C45 C27 116.99(17) . . ? C46 C45 C27 116.31(19) . . ? C75 C45 C27 58.10(13) . . ? C47 C46 C58 119.48(19) . . ? C47 C46 C45 122.50(18) . . ? C58 C46 C45 108.61(18) . . ? C46 C47 C48 120.50(18) . . ? C46 C47 C29 120.80(19) . . ? C48 C47 C29 107.97(19) . . ? C49 C48 C47 119.1(2) . . ? C49 C48 C31 122.43(19) . . ? C47 C48 C31 109.58(17) . . ? C48 C49 C57 120.8(2) . . ? C48 C49 C50 120.6(2) . . ? C57 C49 C50 108.35(17) . . ? C33 C50 C51 121.13(19) . . ? C33 C50 C49 120.92(18) . . ? C51 C50 C49 108.1(2) . . ? C52 C51 C50 119.2(2) . . ? C52 C51 C56 123.1(2) . . ? C50 C51 C56 108.72(17) . . ? C51 C52 C35 120.38(19) . . ? C51 C52 C53 120.7(2) . . ? C35 C52 C53 108.19(18) . . ? C54 C53 C37 120.46(19) . . ? C54 C53 C52 120.79(18) . . ? C37 C53 C52 108.15(19) . . ? C53 C54 C40 119.6(2) . . ? C53 C54 C55 122.8(2) . . ? C40 C54 C55 108.70(18) . . ? C54 C55 C60 105.37(17) . . ? C54 C55 C82 125.00(17) . . ? C60 C55 C82 127.12(19) . . ? C54 C55 C56 116.21(19) . . ? C60 C55 C56 115.08(16) . . ? C82 C55 C56 58.30(14) . . ? C57 C56 C51 105.46(18) . . ? C57 C56 C82 127.8(2) . . ? C51 C56 C82 123.55(17) . . ? C57 C56 C55 117.04(18) . . ? C51 C56 C55 115.58(17) . . ? C82 C56 C55 58.55(14) . . ? C58 C57 C49 119.26(18) . . ? C58 C57 C56 122.9(2) . . ? C49 C57 C56 108.28(18) . . ? C57 C58 C46 120.6(2) . . ? C57 C58 C59 120.40(18) . . ? C46 C58 C59 108.54(18) . . ? C60 C59 C44 120.19(19) . . ? C60 C59 C58 121.40(19) . . ? C44 C59 C58 107.71(17) . . ? C59 C60 C41 119.05(18) . . ? C59 C60 C55 122.7(2) . . ? C41 C60 C55 108.42(17) . . ? C62 O2 C63 115.34(18) . . ? C65 O4 C66 114.9(2) . . ? C62 C61 C65 114.55(17) . . ? C62 C61 C2 117.01(18) . . ? C65 C61 C2 118.67(17) . . ? C62 C61 C1 119.51(17) . . ? C65 C61 C1 114.70(19) . . ? C2 C61 C1 62.88(14) . . ? O1 C62 O2 124.8(2) . . ? O1 C62 C61 125.0(2) . . ? O2 C62 C61 110.20(17) . . ? O2 C63 C64 107.5(2) . . ? O2 C63 H63A 110.2 . . ? C64 C63 H63A 110.2 . . ? O2 C63 H63B 110.2 . . ? C64 C63 H63B 110.2 . . ? H63A C63 H63B 108.5 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? O3 C65 O4 125.1(2) . . ? O3 C65 C61 126.1(2) . . ? O4 C65 C61 108.85(18) . . ? O4 C66 C67 104.5(5) . . ? O4 C66 H66A 110.8 . . ? C67 C66 H66A 110.8 . . ? O4 C66 H66B 110.8 . . ? C67 C66 H66B 110.8 . . ? H66A C66 H66B 108.9 . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C69 O6 C70 116.3(2) . . ? C72 O8 C73 117.14(19) . . ? C72 C68 C69 112.62(18) . . ? C72 C68 C18 121.05(19) . . ? C69 C68 C18 115.25(18) . . ? C72 C68 C36 117.4(2) . . ? C69 C68 C36 118.70(19) . . ? C18 C68 C36 63.80(14) . . ? O5 C69 O6 126.0(3) . . ? O5 C69 C68 126.0(3) . . ? O6 C69 C68 108.1(2) . . ? O6 C70 C71 110.7(3) . . ? O6 C70 H70A 109.5 . . ? C71 C70 H70A 109.5 . . ? O6 C70 H70B 109.5 . . ? C71 C70 H70B 109.5 . . ? H70A C70 H70B 108.1 . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? O7 C72 O8 125.3(2) . . ? O7 C72 C68 126.0(2) . . ? O8 C72 C68 108.72(19) . . ? O8 C73 C74 106.7(2) . . ? O8 C73 H73A 110.4 . . ? C74 C73 H73A 110.4 . . ? O8 C73 H73B 110.4 . . ? C74 C73 H73B 110.4 . . ? H73A C73 H73B 108.6 . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C76 O10 C77B 125.0(3) . . ? C76 O10 C77A 107.5(3) . . ? C79 O12 C80 115.36(19) . . ? C27 C75 C76 120.0(2) . . ? C27 C75 C79 116.55(18) . . ? C76 C75 C79 113.07(18) . . ? C27 C75 C45 63.07(14) . . ? C76 C75 C45 118.43(18) . . ? C79 C75 C45 117.17(18) . . ? O9 C76 O10 125.0(2) . . ? O9 C76 C75 124.8(2) . . ? O10 C76 C75 110.1(2) . . ? C78A C77A O10 113.5(5) . . ? C78A C77A H77A 108.9 . . ? O10 C77A H77A 108.9 . . ? C78A C77A H77B 108.9 . . ? O10 C77A H77B 108.9 . . ? H77A C77A H77B 107.7 . . ? C77A C78A H78A 109.5 . . ? C77A C78A H78B 109.5 . . ? H78A C78A H78B 109.5 . . ? C77A C78A H78C 109.5 . . ? H78A C78A H78C 109.5 . . ? H78B C78A H78C 109.5 . . ? O10 C77B C78B 115.9(5) . . ? O10 C77B H77C 108.3 . . ? C78B C77B H77C 108.3 . . ? O10 C77B H77D 108.3 . . ? C78B C77B H77D 108.3 . . ? H77C C77B H77D 107.4 . . ? C77B C78B H78D 109.5 . . ? C77B C78B H78E 109.5 . . ? H78D C78B H78E 109.5 . . ? C77B C78B H78F 109.5 . . ? H78D C78B H78F 109.5 . . ? H78E C78B H78F 109.5 . . ? O11 C79 O12 125.9(3) . . ? O11 C79 C75 122.8(2) . . ? O12 C79 C75 111.25(19) . . ? O12 C80 C81 110.3(3) . . ? O12 C80 H80A 109.6 . . ? C81 C80 H80A 109.6 . . ? O12 C80 H80B 109.6 . . ? C81 C80 H80B 109.6 . . ? H80A C80 H80B 108.1 . . ? C80 C81 H81A 109.5 . . ? C80 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C80 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C83 O14 C84 117.7(2) . . ? C86 O16 C87 114.56(19) . . ? C83 C82 C86 114.50(18) . . ? C83 C82 C56 114.5(2) . . ? C86 C82 C56 119.39(18) . . ? C83 C82 C55 118.88(18) . . ? C86 C82 C55 117.04(19) . . ? C56 C82 C55 63.16(14) . . ? O13 C83 O14 126.2(2) . . ? O13 C83 C82 125.7(2) . . ? O14 C83 C82 108.04(19) . . ? O14 C84 C85 112.0(3) . . ? O14 C84 H84A 109.2 . . ? C85 C84 H84A 109.2 . . ? O14 C84 H84B 109.2 . . ? C85 C84 H84B 109.2 . . ? H84A C84 H84B 107.9 . . ? C84 C85 H85A 109.5 . . ? C84 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C84 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? O15 C86 O16 125.4(2) . . ? O15 C86 C82 125.0(2) . . ? O16 C86 C82 109.63(18) . . ? O16 C87 C88 108.0(2) . . ? O16 C87 H87A 110.1 . . ? C88 C87 H87A 110.1 . . ? O16 C87 H87B 110.1 . . ? C88 C87 H87B 110.1 . . ? H87A C87 H87B 108.4 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C94 N1 C93 115.5(2) . . ? C94 N1 Ag1 107.94(16) . . ? C93 N1 Ag1 136.21(17) . . ? C95 N2 C96 115.7(2) . . ? C95 N2 Ag1 108.93(16) . . ? C96 N2 Ag1 135.22(18) . . ? C99 C89 C90 104.57(18) . . ? C99 C89 C22 124.54(18) . . ? C90 C89 C22 122.98(19) . . ? C99 C89 C23 119.40(18) . . ? C90 C89 C23 119.01(17) . . ? C22 C89 C23 61.80(14) . . ? C91 C90 C94 116.5(2) . . ? C91 C90 C89 135.6(2) . . ? C94 C90 C89 107.98(19) . . ? C92 C91 C90 117.6(2) . . ? C92 C91 H91 121.2 . . ? C90 C91 H91 121.2 . . ? C93 C92 C91 121.0(2) . . ? C93 C92 H92 119.5 . . ? C91 C92 H92 119.5 . . ? N1 C93 C92 122.5(2) . . ? N1 C93 H93 118.8 . . ? C92 C93 H93 118.8 . . ? N1 C94 C90 126.9(2) . . ? N1 C94 C95 123.7(2) . . ? C90 C94 C95 109.31(19) . . ? N2 C95 C99 127.5(2) . . ? N2 C95 C94 123.3(2) . . ? C99 C95 C94 109.1(2) . . ? N2 C96 C97 121.9(2) . . ? N2 C96 H96 119.1 . . ? C97 C96 H96 119.1 . . ? C98 C97 C96 121.2(2) . . ? C98 C97 H97 119.4 . . ? C96 C97 H97 119.4 . . ? C97 C98 C99 117.5(2) . . ? C97 C98 H98 121.2 . . ? C99 C98 H98 121.2 . . ? C98 C99 C95 116.1(2) . . ? C98 C99 C89 135.2(2) . . ? C95 C99 C89 108.65(19) . . ? C105 N3 C104 115.8(2) . . ? C105 N3 Ag2 108.86(16) . . ? C104 N3 Ag2 135.12(19) . . ? C106 N4 C107 116.1(2) . . ? C106 N4 Ag2 107.41(16) . . ? C107 N4 Ag2 136.08(17) . . ? C101 C100 C110 104.23(18) . . ? C101 C100 C32 121.23(19) . . ? C110 C100 C32 118.48(17) . . ? C101 C100 C31 122.89(17) . . ? C110 C100 C31 123.9(2) . . ? C32 C100 C31 62.11(14) . . ? C102 C101 C105 116.6(2) . . ? C102 C101 C100 135.1(2) . . ? C105 C101 C100 108.31(19) . . ? C101 C102 C103 117.6(2) . . ? C101 C102 H102 121.2 . . ? C103 C102 H102 121.2 . . ? C104 C103 C102 121.2(2) . . ? C104 C103 H103 119.4 . . ? C102 C103 H103 119.4 . . ? N3 C104 C103 121.9(2) . . ? N3 C104 H104 119.1 . . ? C103 C104 H104 119.1 . . ? N3 C105 C101 126.9(2) . . ? N3 C105 C106 123.8(2) . . ? C101 C105 C106 109.3(2) . . ? N4 C106 C110 126.6(2) . . ? N4 C106 C105 123.5(2) . . ? C110 C106 C105 109.90(19) . . ? N4 C107 C108 122.0(2) . . ? N4 C107 H107 119.0 . . ? C108 C107 H107 119.0 . . ? C107 C108 C109 120.6(2) . . ? C107 C108 H108 119.7 . . ? C109 C108 H108 119.7 . . ? C110 C109 C108 118.1(2) . . ? C110 C109 H109 120.9 . . ? C108 C109 H109 120.9 . . ? C109 C110 C106 116.6(2) . . ? C109 C110 C100 135.1(2) . . ? C106 C110 C100 108.13(19) . . ? C112 C111 C116 118.9(3) . . ? C112 C111 C117 121.3(3) . . ? C116 C111 C117 119.8(3) . . ? C111 C112 C113 120.8(3) . . ? C111 C112 H112 119.6 . . ? C113 C112 H112 119.6 . . ? C114 C113 C112 119.7(3) . . ? C114 C113 H113 120.2 . . ? C112 C113 H113 120.2 . . ? C113 C114 C115 120.1(3) . . ? C113 C114 H114 119.9 . . ? C115 C114 H114 119.9 . . ? C116 C115 C114 120.2(3) . . ? C116 C115 Ag1 69.94(19) . . ? C114 C115 Ag1 103.8(2) . . ? C116 C115 H115 117.4 . . ? C114 C115 H115 117.4 . . ? Ag1 C115 H115 117.4 . . ? C115 C116 C111 120.4(3) . . ? C115 C116 Ag1 78.4(2) . . ? C111 C116 Ag1 99.87(18) . . ? C115 C116 H116 116.6 . . ? C111 C116 H116 116.6 . . ? Ag1 C116 H116 116.6 . . ? C111 C117 H11F 109.5 . . ? C111 C117 H11G 109.5 . . ? H11F C117 H11G 109.5 . . ? C111 C117 H11H 109.5 . . ? H11F C117 H11H 109.5 . . ? H11G C117 H11H 109.5 . . ? C123 C118 C119 117.2(3) . . ? C123 C118 C124 122.1(4) . . ? C119 C118 C124 120.7(3) . . ? C120 C119 C118 118.6(3) . . ? C120 C119 H119 120.7 . . ? C118 C119 H119 120.7 . . ? C121 C120 C119 123.3(4) . . ? C121 C120 H120 118.3 . . ? C119 C120 H120 118.3 . . ? C120 C121 C122 118.4(4) . . ? C120 C121 H121 120.8 . . ? C122 C121 H121 120.8 . . ? C121 C122 C123 119.6(3) . . ? C121 C122 H122 120.2 . . ? C123 C122 H122 120.2 . . ? C118 C123 C122 122.9(4) . . ? C118 C123 Ag1 85.46(18) . . ? C122 C123 Ag1 94.76(19) . . ? C118 C123 H123 115.5 . . ? C122 C123 H123 115.5 . . ? Ag1 C123 H123 115.5 . . ? C118 C124 H12E 109.5 . . ? C118 C124 H12F 109.5 . . ? H12E C124 H12F 109.5 . . ? C118 C124 H12G 109.5 . . ? H12E C124 H12G 109.5 . . ? H12F C124 H12G 109.5 . . ? C130 C125 C126 117.8 . . ? C130 C125 C131 121.0 . . ? C126 C125 C131 121.2 . . ? C127 C126 C125 121.1 . . ? H19A C126 H20A 117.4 . . ? C126 C127 C128 120.7 . . ? H15A C127 H20A 142.4 . . ? C127 C128 C129 118.8 . . ? C130 C129 C128 119.9 . . ? C130 C129 Ag2 82.04(16) . . ? C128 C129 Ag2 97.75(19) . . ? Ag2 C129 H129 90.2 . . ? Ag2 C129 H16A 96.8 . . ? C129 C130 C125 121.6 . . ? C129 C130 Ag2 66.46(15) . . ? C125 C130 Ag2 105.11(18) . . ? Ag2 C130 H130 98.2 . . ? Ag2 C130 H17A 87.6 . . ? H21B C131 H21C 77.5 . . ? C20B C15B C16B 117.8 . . ? C20B C15B H128 134.0 . . ? C16B C15B H128 106.5 . . ? C20B C15B H15A 121.1 . . ? C16B C15B H15A 121.1 . . ? C17B C16B C15B 121.1 . . ? C17B C16B Ag2 80.97(19) . . ? C15B C16B Ag2 99.4(2) . . ? C17B C16B H129 122.4 . . ? C15B C16B H129 116.0 . . ? Ag2 C16B H129 83.9 . . ? C17B C16B H16A 119.4 . . ? C15B C16B H16A 119.4 . . ? Ag2 C16B H16A 89.6 . . ? C16B C17B C18B 120.7 . . ? C16B C17B Ag2 67.88(18) . . ? C18B C17B Ag2 107.2(2) . . ? C16B C17B H130 114.4 . . ? C18B C17B H130 121.8 . . ? Ag2 C17B H130 109.4 . . ? C16B C17B H17A 119.6 . . ? C18B C17B H17A 119.7 . . ? Ag2 C17B H17A 94.7 . . ? C20B C19B C18B 119.9 . . ? C19B C20B H20A 119.2 . . ? C18B C21B H21B 109.5 . . ? H21A C21B H21B 109.5 . . ? C18B C21B H21C 109.5 . . ? H21A C21B H21C 109.5 . . ? H21B C21B H21C 109.5 . . ? C137 C132 C133 117.9(4) . . ? C137 C132 C138 120.6(4) . . ? C133 C132 C138 121.5(3) . . ? C134 C133 C132 121.5(3) . . ? C134 C133 H133 119.3 . . ? C132 C133 H133 119.3 . . ? C133 C134 C135 120.3(3) . . ? C133 C134 H134 119.9 . . ? C135 C134 H134 119.9 . . ? C134 C135 C136 119.4(4) . . ? C134 C135 Ag2 97.4(2) . . ? C136 C135 Ag2 89.82(19) . . ? C134 C135 H135 115.2 . . ? C136 C135 H135 115.2 . . ? Ag2 C135 H135 115.2 . . ? C135 C136 C137 119.8(3) . . ? C135 C136 H136 120.1 . . ? C137 C136 H136 120.1 . . ? C132 C137 C136 121.1(3) . . ? C132 C137 H137 119.4 . . ? C136 C137 H137 119.4 . . ? C132 C138 H13J 109.5 . . ? C132 C138 H13K 109.5 . . ? H13J C138 H13K 109.5 . . ? C132 C138 H13L 109.5 . . ? H13J C138 H13L 109.5 . . ? H13K C138 H13L 109.5 . . ? C140 C139 C144 118.2(3) . . ? C140 C139 C145 120.0(4) . . ? C144 C139 C145 121.8(4) . . ? C139 C140 C141 120.8(3) . . ? C139 C140 H140 119.6 . . ? C141 C140 H140 119.6 . . ? C142 C141 C140 119.4(4) . . ? C142 C141 H141 120.3 . . ? C140 C141 H141 120.3 . . ? C141 C142 C143 119.9(4) . . ? C141 C142 H142 120.1 . . ? C143 C142 H142 120.1 . . ? C144 C143 C142 120.3(4) . . ? C144 C143 H143 119.8 . . ? C142 C143 H143 119.8 . . ? C143 C144 C139 121.4(4) . . ? C143 C144 H144 119.3 . . ? C139 C144 H144 119.3 . . ? C139 C145 H14F 109.5 . . ? C139 C145 H14G 109.5 . . ? H14F C145 H14G 109.5 . . ? C139 C145 H14H 109.5 . . ? H14F C145 H14H 109.5 . . ? H14G C145 H14H 109.5 . . ? Cl1 C146 Cl2 111.3(3) . . ? Cl1 C146 H14I 109.4 . . ? Cl2 C146 H14I 109.4 . . ? Cl1 C146 H14J 109.4 . . ? Cl2 C146 H14J 109.4 . . ? H14I C146 H14J 108.0 . . ? F1 B1 F4 111.1(5) . . ? F1 B1 F2 112.9(9) . . ? F4 B1 F2 109.4(6) . . ? F1 B1 F3 104.4(6) . . ? F4 B1 F3 107.2(9) . . ? F2 B1 F3 111.7(7) . . ? F7B B2 F5 124.3(6) . . ? F5 B2 F8A 122.6(5) . . ? F7B B2 F6 113.2(5) . . ? F5 B2 F6 112.0(4) . . ? F8A B2 F6 113.6(4) . . ? F5 B2 F7A 93.3(4) . . ? F8A B2 F7A 102.9(5) . . ? F6 B2 F7A 108.8(4) . . ? F7B B2 F8B 108.4(7) . . ? F5 B2 F8B 88.5(5) . . ? F6 B2 F8B 105.7(5) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 37.73 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.631 _refine_diff_density_min -1.728 _refine_diff_density_rms 0.118 _iucr_refine_instructions_details ; TITL mn2104 in P1 Sample6 CELL 0.77490 11.0646 15.0722 17.0040 95.111 104.941 94.393 ZERR 1.00 0.0009 0.0011 0.0012 0.004 0.004 0.004 LATT -1 SFAC C H N O CL Ag B F DISP AG -0.70101 1.29173 DISP CL 0.16974 0.18956 UNIT 146 94 4 16 2 2 2 8 TEMP -173 size 0.036 0.127 0.290 ! yellow needle L.S. 8 omit -1 0 -1 omit 0 1 0 acta BOND $h dfix 1.455 .01 o10 c77a o10 c77b dfix 1.50 .01 c77a c78a c77b c78b dfix 2.40 .05 o10 c78a o10 c78b twin WGHT 0.088400 1.556500 BASF 0.30743 FVAR 0.15275 AG1 6 1.213347 0.294043 0.805046 11.00000 0.02586 0.02825 = 0.01698 0.00272 -0.00110 0.01000 AG2 6 -0.220036 0.634295 -0.091316 11.00000 0.02555 0.03322 = 0.01832 0.00823 -0.00070 0.00879 C1 1 0.341053 0.290758 0.447596 11.00000 0.01530 0.00963 = 0.01138 0.00342 0.00328 -0.00066 C2 1 0.231150 0.310983 0.373477 11.00000 0.01540 0.01175 = 0.00935 0.00040 0.00194 -0.00222 C3 1 0.190385 0.402706 0.379783 11.00000 0.01404 0.01078 = 0.01026 0.00206 0.00269 0.00042 C4 1 0.238105 0.464258 0.448500 11.00000 0.01429 0.01186 = 0.01125 0.00191 0.00270 0.00054 C5 1 0.340179 0.445562 0.516387 11.00000 0.01467 0.01076 = 0.01038 0.00218 0.00303 0.00071 C6 1 0.392111 0.365049 0.514264 11.00000 0.01596 0.01024 = 0.01003 0.00105 0.00230 -0.00142 C7 1 0.524869 0.364731 0.539805 11.00000 0.01596 0.01020 = 0.00958 0.00266 0.00208 -0.00029 C8 1 0.561990 0.297943 0.485417 11.00000 0.01521 0.00974 = 0.01077 0.00305 0.00199 0.00032 C9 1 0.451740 0.257962 0.425603 11.00000 0.01798 0.00891 = 0.01121 0.00165 0.00455 -0.00011 C10 1 0.454816 0.237787 0.345234 11.00000 0.01508 0.00923 = 0.01225 0.00006 0.00291 0.00013 C11 1 0.354124 0.257992 0.276730 11.00000 0.01709 0.00949 = 0.01072 0.00011 0.00174 -0.00141 C12 1 0.252143 0.297194 0.290796 11.00000 0.01258 0.01125 = 0.01128 0.00047 0.00150 -0.00208 C13 1 0.204333 0.367310 0.245620 11.00000 0.01482 0.01062 = 0.01095 0.00130 0.00146 -0.00047 C14 1 0.166159 0.432995 0.300618 11.00000 0.01354 0.01066 = 0.01355 0.00084 0.00273 -0.00113 C15 1 0.181088 0.523419 0.292270 11.00000 0.01539 0.01261 = 0.01067 0.00112 0.00212 0.00117 C16 1 0.229262 0.586168 0.363228 11.00000 0.01608 0.01111 = 0.01125 0.00105 0.00157 0.00067 C17 1 0.254279 0.557450 0.440480 11.00000 0.01655 0.01126 = 0.01133 0.00056 0.00251 0.00107 C18 1 0.358116 0.600590 0.510281 11.00000 0.01674 0.01028 = 0.01138 0.00115 0.00235 0.00020 C19 1 0.418653 0.526229 0.550402 11.00000 0.01786 0.01000 = 0.01051 0.00038 0.00305 0.00044 C20 1 0.547333 0.525030 0.575994 11.00000 0.01576 0.01089 = 0.00909 0.00038 0.00197 0.00010 C21 1 0.601964 0.442847 0.573789 11.00000 0.01510 0.01288 = 0.00876 -0.00009 0.00264 -0.00069 C22 1 0.731377 0.460154 0.563744 11.00000 0.01403 0.01158 = 0.01099 0.00086 0.00177 -0.00038 C23 1 0.769390 0.388620 0.503445 11.00000 0.01560 0.01067 = 0.01031 0.00155 0.00257 0.00012 C24 1 0.674817 0.311802 0.464870 11.00000 0.01737 0.00953 = 0.01243 0.00268 0.00386 0.00181 C25 1 0.678048 0.290887 0.382315 11.00000 0.01515 0.00939 = 0.01116 0.00116 0.00291 -0.00055 C26 1 0.570944 0.252150 0.323536 11.00000 0.01731 0.00813 = 0.01003 0.00162 0.00311 0.00011 C27 1 0.542973 0.270156 0.236688 11.00000 0.01567 0.00943 = 0.01061 0.00112 0.00327 -0.00232 C28 1 0.407045 0.283499 0.213395 11.00000 0.01538 0.01068 = 0.01084 0.00043 0.00180 0.00001 C29 1 0.360383 0.351962 0.169394 11.00000 0.01746 0.01043 = 0.00913 0.00108 0.00149 -0.00154 C30 1 0.254758 0.392825 0.182889 11.00000 0.01621 0.00985 = 0.01023 0.00036 0.00103 -0.00051 C31 1 0.262280 0.486799 0.162698 11.00000 0.01686 0.01073 = 0.01018 0.00271 0.00194 0.00050 C32 1 0.223041 0.557355 0.222809 11.00000 0.01694 0.01110 = 0.01071 0.00195 0.00121 0.00063 C33 1 0.318010 0.633746 0.261401 11.00000 0.01622 0.01064 = 0.01168 0.00194 0.00072 0.00091 C34 1 0.315220 0.655133 0.343995 11.00000 0.01803 0.01082 = 0.01152 0.00126 0.00209 0.00169 C35 1 0.422227 0.694324 0.402458 11.00000 0.01879 0.01001 = 0.01093 0.00065 0.00223 0.00102 C36 1 0.449986 0.676717 0.489102 11.00000 0.01842 0.01034 = 0.01024 0.00001 0.00176 0.00146 C37 1 0.585012 0.663331 0.513045 11.00000 0.01694 0.01063 = 0.01048 -0.00033 0.00258 -0.00097 C38 1 0.632460 0.594696 0.557172 11.00000 0.01609 0.01021 = 0.01033 -0.00047 0.00108 -0.00061 C39 1 0.738091 0.554168 0.543516 11.00000 0.01575 0.01023 = 0.01029 0.00079 0.00114 -0.00123 C40 1 0.788232 0.579535 0.481109 11.00000 0.01450 0.01073 = 0.01116 -0.00090 0.00166 -0.00202 C41 1 0.826673 0.513165 0.425913 11.00000 0.01515 0.01177 = 0.01045 0.00190 0.00212 -0.00020 C42 1 0.811942 0.422658 0.435016 11.00000 0.01491 0.01077 = 0.01039 0.00101 0.00137 0.00007 C43 1 0.763703 0.360047 0.363498 11.00000 0.01571 0.01108 = 0.01134 0.00215 0.00403 0.00047 C44 1 0.738671 0.389148 0.286177 11.00000 0.01583 0.00907 = 0.01091 0.00076 0.00292 -0.00086 C45 1 0.634832 0.345192 0.216887 11.00000 0.01763 0.01220 = 0.00980 0.00008 0.00300 -0.00042 C46 1 0.575407 0.420046 0.176037 11.00000 0.01766 0.01010 = 0.00930 0.00196 0.00336 -0.00173 C47 1 0.445390 0.421309 0.150081 11.00000 0.01809 0.01124 = 0.00924 0.00182 0.00310 -0.00122 C48 1 0.391060 0.503306 0.152630 11.00000 0.01702 0.01146 = 0.00847 0.00206 0.00046 0.00023 C49 1 0.468483 0.581771 0.186196 11.00000 0.01755 0.01060 = 0.01069 0.00125 0.00116 -0.00175 C50 1 0.431317 0.647693 0.241509 11.00000 0.01925 0.01075 = 0.01141 0.00212 0.00324 -0.00016 C51 1 0.541309 0.687756 0.300685 11.00000 0.01668 0.00880 = 0.01215 0.00191 0.00152 0.00013 C52 1 0.536837 0.708337 0.380992 11.00000 0.01846 0.00853 = 0.01120 0.00179 0.00322 -0.00016 C53 1 0.638842 0.688946 0.449597 11.00000 0.01659 0.00817 = 0.01209 0.00048 0.00178 -0.00084 C54 1 0.741539 0.649791 0.435721 11.00000 0.01896 0.00877 = 0.01165 0.00132 0.00153 -0.00103 C55 1 0.763298 0.635191 0.353450 11.00000 0.01624 0.01003 = 0.01114 0.00147 0.00132 -0.00203 C56 1 0.652384 0.654921 0.278705 11.00000 0.01696 0.01142 = 0.01194 0.00078 0.00143 -0.00195 C57 1 0.601712 0.581388 0.212282 11.00000 0.01860 0.00972 = 0.01006 0.00181 0.00348 -0.00041 C58 1 0.653006 0.501064 0.209589 11.00000 0.01747 0.01089 = 0.01129 0.00113 0.00389 -0.00111 C59 1 0.755428 0.481980 0.278077 11.00000 0.01670 0.01167 = 0.01106 0.00143 0.00405 -0.00037 C60 1 0.803208 0.543665 0.347255 11.00000 0.01581 0.01071 = 0.01167 -0.00014 0.00295 -0.00205 O1 4 0.135554 0.314247 0.528580 11.00000 0.02675 0.01772 = 0.02419 -0.00475 0.01262 -0.00436 O2 4 0.035463 0.183195 0.462186 11.00000 0.02022 0.01900 = 0.02083 -0.00407 0.00904 -0.00564 O3 4 0.176951 0.112430 0.319456 11.00000 0.03123 0.01488 = 0.01528 -0.00068 0.00313 0.00099 O4 4 0.255880 0.093178 0.451363 11.00000 0.05857 0.01056 = 0.01649 0.00211 -0.00147 0.00474 C61 1 0.213244 0.236999 0.425340 11.00000 0.01654 0.00989 = 0.01181 0.00177 0.00301 -0.00100 C62 1 0.126670 0.250564 0.479246 11.00000 0.01806 0.01271 = 0.01324 0.00275 0.00275 -0.00031 C63 1 -0.055706 0.189182 0.510499 11.00000 0.02063 0.02479 = 0.01985 -0.00098 0.00908 -0.00017 AFIX 23 H63A 2 -0.092450 0.246978 0.505993 11.00000 -1.20000 H63B 2 -0.014336 0.185224 0.568918 11.00000 -1.20000 AFIX 0 C64 1 -0.156517 0.112807 0.477524 11.00000 0.02512 0.03068 = 0.03924 0.00051 0.01408 -0.00648 AFIX 137 H64A 2 -0.222598 0.117551 0.506081 11.00000 -1.50000 H64B 2 -0.120218 0.056010 0.486166 11.00000 -1.50000 H64C 2 -0.192607 0.114958 0.418778 11.00000 -1.50000 AFIX 0 C65 1 0.211485 0.141114 0.390397 11.00000 0.01563 0.01181 = 0.01361 0.00201 0.00322 -0.00194 C66 1 0.246040 -0.002618 0.427844 11.00000 0.18256 0.01563 = 0.02775 0.00424 0.00478 0.03182 AFIX 23 H66A 2 0.295546 -0.032958 0.472882 11.00000 -1.20000 H66B 2 0.276489 -0.015519 0.378563 11.00000 -1.20000 AFIX 0 C67 1 0.086293 -0.037481 0.407494 11.00000 0.05628 0.04437 = 0.05608 0.00724 0.01196 -0.00257 AFIX 137 H67A 2 0.065070 -0.091090 0.367542 11.00000 -1.50000 H67B 2 0.037345 0.010387 0.385189 11.00000 -1.50000 H67C 2 0.066527 -0.051368 0.458294 11.00000 -1.50000 AFIX 0 O5 4 0.237233 0.792201 0.459393 11.00000 0.04442 0.02651 = 0.01825 0.00720 0.00759 0.01874 O6 4 0.167771 0.722887 0.554107 11.00000 0.01537 0.02262 = 0.03287 0.00328 0.00342 0.00346 O7 4 0.483554 0.681841 0.682538 11.00000 0.05191 0.01811 = 0.01473 -0.00205 -0.00360 0.01173 O8 4 0.418875 0.813634 0.648530 11.00000 0.03715 0.01499 = 0.01532 -0.00415 -0.00351 0.00755 C68 1 0.366610 0.697582 0.545027 11.00000 0.01930 0.01122 = 0.01191 -0.00173 0.00190 0.00123 C69 1 0.251612 0.744606 0.512949 11.00000 0.02306 0.01326 = 0.01501 -0.00107 0.00070 0.00433 C70 1 0.050982 0.765571 0.534138 11.00000 0.01795 0.02225 = 0.05405 -0.00394 0.00084 0.00530 AFIX 23 H70A 2 -0.016469 0.727987 0.547810 11.00000 -1.20000 H70B 2 0.025125 0.770738 0.474626 11.00000 -1.20000 AFIX 0 C71 1 0.067904 0.856061 0.580463 11.00000 0.03168 0.03248 = 0.05241 -0.00182 0.01427 0.00830 AFIX 137 H71A 2 -0.012810 0.881620 0.569538 11.00000 -1.50000 H71B 2 0.129108 0.894893 0.563162 11.00000 -1.50000 H71C 2 0.098572 0.851333 0.639233 11.00000 -1.50000 AFIX 0 C72 1 0.429981 0.727525 0.633510 11.00000 0.01721 0.01384 = 0.01312 -0.00149 0.00275 0.00153 C73 1 0.477572 0.856115 0.731208 11.00000 0.03638 0.01885 = 0.01817 -0.00674 -0.00316 0.00853 AFIX 23 H73A 2 0.569891 0.854677 0.744562 11.00000 -1.20000 H73B 2 0.445133 0.824601 0.771414 11.00000 -1.20000 AFIX 0 C74 1 0.445401 0.950843 0.733512 11.00000 0.08053 0.02038 = 0.03058 -0.00907 -0.00532 0.01981 AFIX 137 H74A 2 0.483745 0.982259 0.788355 11.00000 -1.50000 H74B 2 0.353863 0.951227 0.720503 11.00000 -1.50000 H74C 2 0.477539 0.981044 0.693185 11.00000 -1.50000 AFIX 0 O9 4 0.471281 0.247959 0.053371 11.00000 0.05014 0.03004 = 0.01404 -0.00260 -0.00507 0.01561 O10 4 0.640151 0.177507 0.058599 11.00000 0.02090 0.08955 = 0.02068 -0.03067 0.00568 -0.00292 O11 4 0.723208 0.129713 0.247234 11.00000 0.03509 0.01771 = 0.04846 0.01501 0.02248 0.00961 O12 4 0.839290 0.232593 0.203246 11.00000 0.01752 0.02060 = 0.02819 0.00728 0.00325 -0.00179 C75 1 0.625143 0.248350 0.181112 11.00000 0.01815 0.01060 = 0.01072 0.00069 0.00313 -0.00028 C76 1 0.567361 0.224811 0.090439 11.00000 0.02685 0.01447 = 0.01377 -0.00039 0.00496 -0.00412 PART 1 C77A 1 0.590445 0.171026 -0.032977 10.50000 0.02335 AFIX 23 H77A 2 0.562034 0.107573 -0.054565 10.50000 -1.20000 H77B 2 0.516346 0.205268 -0.046465 10.50000 -1.20000 AFIX 0 C78A 1 0.671813 0.200796 -0.069039 10.50000 0.03671 AFIX 33 H78A 2 0.633685 0.194793 -0.128304 10.50000 -1.50000 H78B 2 0.744612 0.166212 -0.057242 10.50000 -1.50000 H78C 2 0.699038 0.264030 -0.049003 10.50000 -1.50000 AFIX 0 PART 2 C77B 1 0.606271 0.132598 -0.023033 10.50000 0.02566 AFIX 23 H77C 2 0.531074 0.157464 -0.055085 10.50000 -1.20000 H77D 2 0.582094 0.068503 -0.020549 10.50000 -1.20000 AFIX 0 C78B 1 0.701365 0.138569 -0.066363 10.50000 0.04690 AFIX 33 H78D 2 0.668916 0.105968 -0.121270 10.50000 -1.50000 H78E 2 0.775569 0.112237 -0.036491 10.50000 -1.50000 H78F 2 0.724616 0.201582 -0.070949 10.50000 -1.50000 AFIX 0 PART 0 C79 1 0.734162 0.195796 0.214605 11.00000 0.01970 0.01296 = 0.01495 -0.00097 0.00551 -0.00103 C80 1 0.946260 0.181362 0.224497 11.00000 0.01596 0.03391 = 0.03166 0.00437 0.00252 0.00064 AFIX 23 H80A 2 0.947771 0.155299 0.276123 11.00000 -1.20000 H80B 2 1.024964 0.221339 0.233306 11.00000 -1.20000 AFIX 0 C81 1 0.938869 0.108398 0.157973 11.00000 0.06053 0.14466 = 0.04847 -0.02716 0.00148 0.06319 AFIX 137 H81A 2 0.990010 0.061522 0.180162 11.00000 -1.50000 H81B 2 0.970521 0.132645 0.114645 11.00000 -1.50000 H81C 2 0.851206 0.082957 0.135282 11.00000 -1.50000 AFIX 0 O13 4 0.828823 0.836642 0.403289 11.00000 0.02625 0.01757 = 0.01795 -0.00259 0.00272 -0.00307 O14 4 0.719882 0.847735 0.273775 11.00000 0.04910 0.01003 = 0.01670 0.00208 0.00133 0.00187 O15 4 0.862245 0.628320 0.200503 11.00000 0.03124 0.01511 = 0.02546 -0.00330 0.01377 -0.00534 O16 4 0.950195 0.766243 0.256825 11.00000 0.02580 0.01547 = 0.02533 -0.00250 0.01318 -0.00715 C82 1 0.780320 0.708726 0.300397 11.00000 0.01843 0.01022 = 0.01487 0.00231 0.00447 -0.00330 C83 1 0.781415 0.805029 0.334014 11.00000 0.02338 0.00933 = 0.01669 0.00140 0.00500 -0.00221 C84 1 0.705960 0.942173 0.292821 11.00000 0.05364 0.01220 = 0.03181 0.00198 0.00065 0.00699 AFIX 23 H84A 2 0.688976 0.971255 0.241674 11.00000 -1.20000 H84B 2 0.785725 0.972003 0.329879 11.00000 -1.20000 AFIX 0 C85 1 0.603968 0.954063 0.331647 11.00000 0.05810 0.02376 = 0.04403 0.00207 0.00044 0.00910 AFIX 137 H85A 2 0.586098 1.016784 0.333052 11.00000 -1.50000 H85B 2 0.628963 0.937807 0.387680 11.00000 -1.50000 H85C 2 0.528447 0.915571 0.300247 11.00000 -1.50000 AFIX 0 C86 1 0.866906 0.694426 0.245706 11.00000 0.01995 0.01289 = 0.01527 0.00298 0.00491 -0.00282 C87 1 1.038329 0.760163 0.207361 11.00000 0.02643 0.02421 = 0.02739 -0.00233 0.01403 -0.00616 AFIX 23 H87A 2 0.993864 0.759442 0.148741 11.00000 -1.20000 H87B 2 1.079553 0.704306 0.214517 11.00000 -1.20000 AFIX 0 C88 1 1.134611 0.839945 0.234393 11.00000 0.04215 0.03485 = 0.05835 -0.00832 0.02996 -0.01867 AFIX 137 H88A 2 1.191519 0.839851 0.198756 11.00000 -1.50000 H88B 2 1.182939 0.837327 0.291065 11.00000 -1.50000 H88C 2 1.092352 0.894841 0.231040 11.00000 -1.50000 AFIX 0 N1 3 0.992725 0.262809 0.745144 11.00000 0.02205 0.01778 = 0.01388 0.00511 0.00198 0.00385 N2 3 1.165954 0.401608 0.711630 11.00000 0.01484 0.02170 = 0.01293 -0.00045 -0.00013 0.00367 C89 1 0.841001 0.406046 0.595320 11.00000 0.01499 0.01348 = 0.00990 0.00135 0.00206 0.00024 C90 1 0.834666 0.332790 0.649336 11.00000 0.01644 0.01278 = 0.01171 0.00256 0.00174 0.00134 C91 1 0.739134 0.276338 0.664064 11.00000 0.01879 0.02268 = 0.01827 0.00972 0.00190 0.00072 AFIX 43 H91 2 0.653213 0.280772 0.637990 11.00000 -1.20000 AFIX 0 C92 1 0.774093 0.213341 0.718258 11.00000 0.02194 0.02455 = 0.02310 0.01347 0.00298 0.00109 AFIX 43 H92 2 0.711065 0.173587 0.729185 11.00000 -1.20000 AFIX 0 C93 1 0.899345 0.207578 0.756598 11.00000 0.02629 0.02103 = 0.01830 0.00814 0.00236 0.00381 AFIX 43 H93 2 0.919957 0.162815 0.792377 11.00000 -1.20000 AFIX 0 C94 1 0.957147 0.322703 0.693114 11.00000 0.01852 0.01586 = 0.00995 0.00108 0.00168 0.00325 C95 1 1.043608 0.391317 0.675882 11.00000 0.01732 0.01529 = 0.01095 0.00018 0.00076 0.00252 C96 1 1.231274 0.470192 0.691268 11.00000 0.01497 0.02241 = 0.01713 0.00151 0.00294 0.00076 AFIX 43 H96 2 1.319628 0.479982 0.714633 11.00000 -1.20000 AFIX 0 C97 1 1.173561 0.527571 0.636883 11.00000 0.01585 0.02143 = 0.01564 -0.00162 0.00351 -0.00079 AFIX 43 H97 2 1.222805 0.576575 0.625177 11.00000 -1.20000 AFIX 0 C98 1 1.045177 0.514556 0.599336 11.00000 0.01622 0.01548 = 0.01550 0.00078 0.00382 -0.00021 AFIX 43 H98 2 1.005991 0.553066 0.561376 11.00000 -1.20000 AFIX 0 C99 1 0.976155 0.442997 0.619422 11.00000 0.01505 0.01492 = 0.01067 -0.00051 0.00158 0.00093 N3 3 -0.171858 0.532600 0.006750 11.00000 0.01887 0.02148 = 0.01564 0.00293 0.00321 0.00266 N4 3 -0.004351 0.680464 -0.019066 11.00000 0.02548 0.01694 = 0.01305 0.00398 -0.00027 0.00375 C100 1 0.151740 0.540685 0.132523 11.00000 0.01640 0.01290 = 0.01023 0.00233 -0.00006 -0.00057 C101 1 0.017178 0.499305 0.105599 11.00000 0.01588 0.01326 = 0.01097 0.00118 0.00160 0.00090 C102 1 -0.048920 0.426344 0.124979 11.00000 0.01791 0.01797 = 0.01326 0.00276 0.00163 0.00009 AFIX 43 H102 2 -0.008815 0.389672 0.164427 11.00000 -1.20000 AFIX 0 C103 1 -0.176249 0.408672 0.084574 11.00000 0.01853 0.02037 = 0.01553 0.00520 0.00339 -0.00152 AFIX 43 H103 2 -0.224055 0.359384 0.097055 11.00000 -1.20000 AFIX 0 C104 1 -0.234709 0.461842 0.026293 11.00000 0.01739 0.02585 = 0.01732 0.00223 0.00262 0.00176 AFIX 43 H104 2 -0.321601 0.447672 -0.000444 11.00000 -1.20000 AFIX 0 C105 1 -0.050374 0.548399 0.046511 11.00000 0.01692 0.01621 = 0.01146 0.00129 0.00234 0.00276 C106 1 0.033347 0.620282 0.032305 11.00000 0.02156 0.01455 = 0.01125 0.00300 0.00143 0.00378 C107 1 0.084783 0.743657 -0.024296 11.00000 0.02825 0.01812 = 0.01907 0.00907 0.00012 0.00124 AFIX 43 H107 2 0.061817 0.788750 -0.059358 11.00000 -1.20000 AFIX 0 C108 1 0.209237 0.745066 0.019908 11.00000 0.03138 0.01790 = 0.01925 0.00912 0.00155 -0.00046 AFIX 43 H108 2 0.269984 0.790364 0.014199 11.00000 -1.20000 AFIX 0 C109 1 0.246006 0.680646 0.072627 11.00000 0.02399 0.01680 = 0.01682 0.00548 0.00212 -0.00080 AFIX 43 H109 2 0.331302 0.680961 0.102730 11.00000 -1.20000 AFIX 0 C110 1 0.154703 0.616119 0.079921 11.00000 0.02053 0.01243 = 0.01024 0.00208 0.00104 0.00033 C111 1 1.309382 0.158239 0.697388 11.00000 0.03856 0.01961 = 0.02053 0.00354 0.00088 0.00579 C112 1 1.199746 0.102344 0.659421 11.00000 0.04158 0.02265 = 0.02780 -0.00162 0.00188 0.00352 AFIX 43 H112 2 1.174264 0.090634 0.601381 11.00000 -1.20000 AFIX 0 C113 1 1.126794 0.063289 0.705638 11.00000 0.03884 0.02258 = 0.05215 0.00793 0.01399 0.00699 AFIX 43 H113 2 1.051342 0.026186 0.679114 11.00000 -1.20000 AFIX 0 C114 1 1.165184 0.079004 0.790592 11.00000 0.05143 0.04446 = 0.05125 0.02501 0.02543 0.02659 AFIX 43 H114 2 1.116481 0.051942 0.822288 11.00000 -1.20000 AFIX 0 C115 1 1.274864 0.134323 0.829328 11.00000 0.05242 0.05627 = 0.02420 0.01387 0.01002 0.03367 AFIX 13 H115 2 1.319102 0.124217 0.886490 11.00000 -1.20000 AFIX 0 C116 1 1.346716 0.173766 0.783222 11.00000 0.03603 0.03203 = 0.02232 0.00147 -0.00020 0.01733 AFIX 13 H116 2 1.439043 0.186686 0.809535 11.00000 -1.20000 AFIX 0 C117 1 1.386797 0.200936 0.649005 11.00000 0.04532 0.04322 = 0.03436 0.01370 0.00659 -0.00221 AFIX 137 H11F 2 1.386448 0.159436 0.601163 11.00000 -1.50000 H11G 2 1.473302 0.215874 0.683089 11.00000 -1.50000 H11H 2 1.351814 0.255722 0.630782 11.00000 -1.50000 AFIX 0 C118 1 1.190438 0.420560 0.932423 11.00000 0.05246 0.03046 = 0.01869 -0.00529 0.00457 0.00153 C119 1 1.058368 0.421362 0.918402 11.00000 0.05250 0.03463 = 0.01994 -0.00332 0.01008 0.00949 AFIX 43 H119 2 1.018344 0.472100 0.899933 11.00000 -1.20000 AFIX 0 C120 1 0.988994 0.346554 0.932224 11.00000 0.04345 0.04269 = 0.02453 -0.00331 0.01438 0.00695 AFIX 43 H120 2 0.900882 0.347827 0.923740 11.00000 -1.20000 AFIX 0 C121 1 1.041261 0.270669 0.957575 11.00000 0.04860 0.04122 = 0.02802 0.00459 0.01508 0.00540 AFIX 43 H121 2 0.990407 0.220512 0.965849 11.00000 -1.20000 AFIX 0 C122 1 1.169246 0.269142 0.970693 11.00000 0.04816 0.03407 = 0.02218 0.00468 0.00627 0.00519 AFIX 43 H122 2 1.207885 0.217493 0.988021 11.00000 -1.20000 AFIX 0 C123 1 1.241475 0.343565 0.958435 11.00000 0.04135 0.03206 = 0.01796 -0.00113 0.00070 0.00236 AFIX 13 H123 2 1.330339 0.352641 0.993182 11.00000 -1.20000 AFIX 0 C124 1 1.270199 0.501393 0.923734 11.00000 0.07072 0.02999 = 0.02897 -0.00102 0.01031 -0.01105 AFIX 137 H12E 2 1.321553 0.484948 0.886651 11.00000 -1.50000 H12F 2 1.325231 0.525650 0.977535 11.00000 -1.50000 H12G 2 1.216280 0.546751 0.901302 11.00000 -1.50000 AFIX 6 PART 1 C125 1 -0.311893 0.793146 0.017911 10.60000 0.03844 C126 1 -0.374353 0.734826 0.057074 10.60000 0.03854 H126 2 -0.361772 0.745655 0.115261 10.60000 -1.20000 C127 1 -0.454090 0.661663 0.013572 10.60000 0.04876 H127 2 -0.494122 0.621406 0.042090 10.60000 -1.20000 C128 1 -0.476898 0.645765 -0.071003 10.60000 0.04307 H128 2 -0.533771 0.595682 -0.101251 10.60000 -1.20000 C129 1 -0.415739 0.703874 -0.111135 10.60000 0.03232 H129 2 -0.429499 0.693547 -0.169452 10.60000 -1.20000 C130 1 -0.334930 0.776649 -0.066673 10.60000 0.03647 H130 2 -0.293978 0.816544 -0.095011 10.60000 -1.20000 C131 1 -0.223573 0.871542 0.065236 10.60000 0.06408 H13B 2 -0.189573 0.903918 0.028327 10.60000 -1.50000 H13C 2 -0.268227 0.910327 0.092867 10.60000 -1.50000 H13D 2 -0.156337 0.850606 0.104815 10.60000 -1.50000 AFIX 6 PART 2 C15B 1 -0.461545 0.677623 -0.050365 10.40000 0.03547 H15A 2 -0.526700 0.629425 -0.072819 10.40000 -1.20000 C16B 1 -0.402004 0.722390 -0.100554 10.40000 0.01703 H16A 2 -0.428098 0.705777 -0.158711 10.40000 -1.20000 C17B 1 -0.306052 0.790289 -0.068046 10.40000 0.01851 H17A 2 -0.264729 0.818950 -0.103661 10.40000 -1.20000 C18B 1 -0.268772 0.817519 0.015658 10.40000 0.03367 C19B 1 -0.327990 0.773773 0.066637 10.40000 0.04494 H19A 2 -0.302795 0.791128 0.124684 10.40000 -1.20000 C20B 1 -0.423465 0.705063 0.033330 10.40000 0.03912 H20A 2 -0.464160 0.675821 0.068943 10.40000 -1.20000 C21B 1 -0.161503 0.892003 0.047824 10.40000 0.06876 H21A 2 -0.134457 0.912815 0.002780 10.40000 -1.50000 H21B 2 -0.189929 0.940670 0.076294 10.40000 -1.50000 H21C 2 -0.092525 0.869491 0.084700 10.40000 -1.50000 AFIX 0 PART 0 C132 1 0.018273 0.682722 -0.229480 11.00000 0.04352 0.03744 = 0.02328 0.00129 0.01159 0.00765 C133 1 -0.077928 0.739225 -0.242873 11.00000 0.05389 0.03590 = 0.04226 0.01129 0.01932 0.01386 AFIX 43 H133 2 -0.058078 0.800666 -0.247468 11.00000 -1.20000 AFIX 0 C134 1 -0.201276 0.707594 -0.249567 11.00000 0.04922 0.04661 = 0.03237 0.00880 0.01467 0.02253 AFIX 43 H134 2 -0.264890 0.747308 -0.258628 11.00000 -1.20000 AFIX 0 C135 1 -0.232581 0.617804 -0.243082 11.00000 0.03648 0.04771 = 0.01504 -0.00371 0.00040 0.01139 AFIX 13 H135 2 -0.315508 0.590807 -0.279849 11.00000 -1.20000 AFIX 0 C136 1 -0.138459 0.560186 -0.229409 11.00000 0.04191 0.03369 = 0.02132 -0.00640 0.00583 0.00545 AFIX 43 H136 2 -0.158788 0.498817 -0.224788 11.00000 -1.20000 AFIX 0 C137 1 -0.013784 0.593004 -0.222495 11.00000 0.03997 0.03925 = 0.01921 -0.00346 0.00717 0.00980 AFIX 43 H137 2 0.050019 0.553467 -0.212885 11.00000 -1.20000 AFIX 0 C138 1 0.151374 0.717045 -0.221196 11.00000 0.04511 0.04988 = 0.03577 0.00047 0.01810 0.00307 AFIX 137 H13J 2 0.163998 0.781406 -0.202896 11.00000 -1.50000 H13K 2 0.170208 0.706604 -0.274303 11.00000 -1.50000 H13L 2 0.207466 0.685703 -0.180939 11.00000 -1.50000 AFIX 0 C139 1 0.364999 -0.032050 0.005724 11.00000 0.04725 0.02788 = 0.04581 0.01132 0.02330 0.00537 C140 1 0.239697 -0.020450 -0.007541 11.00000 0.04150 0.02441 = 0.03316 0.00434 0.00275 0.00016 AFIX 43 H140 2 0.183326 -0.040216 -0.059653 11.00000 -1.20000 AFIX 0 C141 1 0.193983 0.020132 0.054756 11.00000 0.03674 0.04400 = 0.05124 -0.00538 0.01277 0.00288 AFIX 43 H141 2 0.106961 0.027065 0.045321 11.00000 -1.20000 AFIX 0 C142 1 0.276405 0.049943 0.129918 11.00000 0.07751 0.03765 = 0.03887 -0.00578 0.02723 -0.00176 AFIX 43 H142 2 0.246504 0.078146 0.172417 11.00000 -1.20000 AFIX 0 C143 1 0.402965 0.038673 0.143331 11.00000 0.04163 0.04112 = 0.04239 0.00428 0.00389 -0.00492 AFIX 43 H143 2 0.459852 0.059619 0.194990 11.00000 -1.20000 AFIX 0 C144 1 0.445838 -0.001979 0.083264 11.00000 0.03087 0.04126 = 0.04630 0.01667 0.00348 0.00155 AFIX 43 H144 2 0.532546 -0.010361 0.093782 11.00000 -1.20000 AFIX 0 C145 1 0.411031 -0.078541 -0.060455 11.00000 0.06994 0.04748 = 0.06121 0.01013 0.03965 0.01457 AFIX 137 H14F 2 0.355827 -0.070448 -0.113962 11.00000 -1.50000 H14G 2 0.410653 -0.142574 -0.054241 11.00000 -1.50000 H14H 2 0.496845 -0.053136 -0.056626 11.00000 -1.50000 AFIX 0 C146 1 0.696664 -0.013475 0.624305 11.00000 0.08236 0.04898 = 0.05355 -0.00175 0.01536 -0.00113 AFIX 23 H14I 2 0.778099 0.020452 0.626912 11.00000 -1.20000 H14J 2 0.688414 -0.013548 0.680906 11.00000 -1.20000 AFIX 0 CL1 5 0.695069 -0.123673 0.581787 11.00000 0.11051 0.06527 = 0.08832 -0.01764 0.02071 0.02018 CL2 5 0.572652 0.039948 0.565704 11.00000 0.07124 0.07629 = 0.09713 0.02043 0.03362 0.01123 B1 7 -0.128841 -0.027143 -0.146733 11.00000 0.09118 0.03566 = 0.13222 0.04186 -0.07049 -0.03115 F1 8 -0.077713 0.054227 -0.109990 11.00000 0.06617 0.03613 = 0.09360 0.02254 -0.00692 -0.01532 F2 8 -0.256939 -0.039726 -0.156695 11.00000 0.06391 0.08645 = 0.33069 0.11072 -0.08598 -0.03292 F3 8 -0.096574 -0.033093 -0.228972 11.00000 0.15227 0.07435 = 0.09504 0.01502 -0.03606 -0.03373 F4 8 -0.073022 -0.092370 -0.104892 11.00000 0.06388 0.04425 = 0.11177 0.03359 -0.02756 -0.00673 B2 7 -0.439148 0.407368 -0.184940 11.00000 0.02795 0.04426 = 0.02831 -0.00124 0.00375 0.00429 F5 8 -0.520937 0.382458 -0.144623 11.00000 0.09177 0.12155 = 0.09185 0.01873 0.06068 -0.00620 F6 8 -0.490827 0.397437 -0.266929 11.00000 0.06443 0.10483 = 0.02997 -0.00650 -0.00500 0.03065 PART 1 F7A 8 -0.431425 0.502251 -0.153939 10.60000 0.07513 0.03744 = 0.09416 -0.01328 0.02621 -0.00994 F8A 8 -0.319497 0.389865 -0.163448 10.60000 0.03610 0.09292 = 0.04429 0.00314 0.00164 0.02290 PART 2 F7B 8 -0.355005 0.474393 -0.160432 10.40000 0.07612 0.06152 = 0.05002 0.00316 0.00402 -0.03949 F8B 8 -0.378985 0.325049 -0.166732 10.40000 0.05415 0.05803 = 0.07482 0.03955 0.02342 0.03178 PART 0 HKLF 4 REM mn2104 in P1 Sample6 REM R1 = 0.0512 for 38850 Fo > 4sig(Fo) and 0.0553 for all 41708 data REM 1612 parameters refined using 9 restraints END WGHT 0.0826 1.7310 REM Highest difference peak 1.631, deepest hole -1.728, 1-sigma level 0.118 Q1 1 1.2471 0.3265 0.7911 11.00000 0.05 1.63 Q2 1 1.2206 0.3349 0.8098 11.00000 0.05 1.61 Q3 1 0.4046 -0.0209 0.4912 11.00000 0.05 1.60 Q4 1 -0.2454 -0.0436 -0.1759 11.00000 0.05 1.47 Q5 1 -0.1588 0.6566 -0.0942 11.00000 0.05 1.21 Q6 1 1.1497 0.2819 0.8038 11.00000 0.05 1.18 Q7 1 -0.2531 0.6058 -0.0792 11.00000 0.05 1.14 Q8 1 0.7754 0.9450 0.2989 11.00000 0.05 1.02 Q9 1 -0.2808 0.6139 -0.0825 11.00000 0.05 1.01 Q10 1 1.1061 0.3035 0.9706 11.00000 0.05 0.95 Q11 1 0.3621 -0.0153 0.3876 11.00000 0.05 0.92 Q12 1 0.2377 -0.0237 -0.1055 11.00000 0.05 0.91 Q13 1 0.5891 0.9564 0.2263 11.00000 0.05 0.86 Q14 1 -0.1802 -0.0391 -0.2143 11.00000 0.05 0.81 Q15 1 -0.2966 0.7998 0.0686 11.00000 0.05 0.73 Q16 1 0.3298 -0.0556 -0.0638 11.00000 0.05 0.72 Q17 1 -0.2577 -0.0250 -0.1071 11.00000 0.05 0.70 Q18 1 -0.1212 -0.0353 -0.1654 11.00000 0.05 0.68 Q19 1 0.2019 0.6407 0.0768 11.00000 0.05 0.67 Q20 1 0.3043 0.0049 0.4184 11.00000 0.05 0.66 ;