# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'M. McCann' 'R. Curran' 'M. Nem-Soshan' 'V. McKee' 'A.A. Tahir' 'M. Devereux' ; K.Kavanagh ; 'B.S. Creaven' 'S. McClean' 'A. Foltyn' _publ_contact_author_name 'Vickie McKee' _publ_contact_author_email V.McKee@lboro.ac.uk data_Complex_3(rc31a) _database_code_depnum_ccdc_archive 'CCDC 782886' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23.30 H20.30 Ag N5.30 O2' _chemical_formula_weight 514.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.7905(5) _cell_length_b 14.2012(7) _cell_length_c 16.3251(9) _cell_angle_alpha 90.00 _cell_angle_beta 101.8640(10) _cell_angle_gamma 90.00 _cell_volume 2221.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4985 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 25.28 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1041 _exptl_absorpt_coefficient_mu 0.938 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7471 _exptl_absorpt_correction_T_max 0.8273 _exptl_absorpt_process_details 'SADABS v2004/1, Sheldrick, G.M., (2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19005 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0255 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4361 _reflns_number_gt 3567 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; DELU restraints were applied to the disordered acetonitrile/imidazole ligand. 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^)+(0.0238P)^2^+2.7129P] 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 4361 _refine_ls_number_parameters 326 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0782 _refine_ls_wR_factor_gt 0.0730 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.24214(3) 0.816277(17) 0.151165(18) 0.04991(10) Uani 1 1 d . . . O1 O 0.5308(2) 1.38384(13) 0.17038(15) 0.0439(5) Uani 1 1 d . . . O2 O 0.35086(19) 1.29454(13) 0.18527(13) 0.0357(5) Uani 1 1 d . . . C1 C 0.4781(3) 1.30832(18) 0.18870(17) 0.0294(6) Uani 1 1 d . . . C2 C 0.5761(3) 1.22615(18) 0.21632(17) 0.0280(6) Uani 1 1 d . . . C3 C 0.6311(3) 1.2131(2) 0.30153(17) 0.0331(6) Uani 1 1 d . . . C4 C 0.6059(3) 1.2786(2) 0.36316(19) 0.0435(8) Uani 1 1 d . . . H4 H 0.5497 1.3325 0.3462 0.052 Uiso 1 1 calc R . . C5 C 0.6609(4) 1.2649(3) 0.4452(2) 0.0624(11) Uani 1 1 d . . . H5 H 0.6435 1.3097 0.4851 0.075 Uiso 1 1 calc R . . C6 C 0.7434(4) 1.1857(4) 0.4724(3) 0.0743(14) Uani 1 1 d . . . H6 H 0.7802 1.1770 0.5305 0.089 Uiso 1 1 calc R . . C7 C 0.7710(4) 1.1215(3) 0.4165(2) 0.0615(11) Uani 1 1 d . . . H7 H 0.8270 1.0682 0.4360 0.074 Uiso 1 1 calc R . . C8 C 0.7171(3) 1.1328(2) 0.32837(19) 0.0416(8) Uani 1 1 d . . . C9 C 0.7445(3) 1.0695(2) 0.2689(2) 0.0473(9) Uani 1 1 d . . . H9 H 0.8003 1.0157 0.2869 0.057 Uiso 1 1 calc R . . C10 C 0.6927(3) 1.0826(2) 0.1842(2) 0.0380(7) Uani 1 1 d . . . C11 C 0.7215(4) 1.0188(2) 0.1228(3) 0.0555(10) Uani 1 1 d . . . H11 H 0.7751 0.9639 0.1402 0.067 Uiso 1 1 calc R . . C12 C 0.6751(4) 1.0342(2) 0.0412(3) 0.0595(10) Uani 1 1 d . . . H12 H 0.6972 0.9909 0.0015 0.071 Uiso 1 1 calc R . . C13 C 0.5933(4) 1.1145(2) 0.0132(2) 0.0494(8) Uani 1 1 d . . . H13 H 0.5616 1.1249 -0.0451 0.059 Uiso 1 1 calc R . . C14 C 0.5598(3) 1.1767(2) 0.06879(18) 0.0370(7) Uani 1 1 d . . . H14 H 0.5036 1.2298 0.0490 0.044 Uiso 1 1 calc R . . C15 C 0.6077(3) 1.16370(18) 0.15665(17) 0.0293(6) Uani 1 1 d . . . N21 N 0.2503(3) 0.66879(17) 0.13028(16) 0.0410(6) Uani 1 1 d . A . C21 C 0.3655(3) 0.6183(2) 0.1498(2) 0.0426(7) Uani 1 1 d . . . H21 H 0.4561 0.6440 0.1690 0.051 Uiso 1 1 calc R A . N22 N 0.3386(3) 0.52692(17) 0.13925(16) 0.0403(6) Uani 1 1 d . A . H22 H 0.4003 0.4810 0.1482 0.048 Uiso 1 1 calc R . . C23 C 0.1986(3) 0.5171(2) 0.1122(2) 0.0454(8) Uani 1 1 d . . . H23 H 0.1488 0.4597 0.0998 0.054 Uiso 1 1 calc R A . C22 C 0.1441(3) 0.6046(2) 0.1064(2) 0.0439(8) Uani 1 1 d . A . H22A H 0.0480 0.6196 0.0886 0.053 Uiso 1 1 calc R . . N31 N 0.2061(2) 0.96401(16) 0.14831(15) 0.0363(6) Uani 1 1 d D A . C31 C 0.2977(3) 1.0309(2) 0.17688(19) 0.0386(7) Uani 1 1 d D . . H31 H 0.3930 1.0195 0.2014 0.046 Uiso 1 1 calc R A . N32 N 0.2400(3) 1.11588(17) 0.16707(15) 0.0381(6) Uani 1 1 d D A . H32 H 0.2823 1.1698 0.1816 0.046 Uiso 1 1 calc R . . C32 C 0.1035(3) 1.1039(2) 0.1303(2) 0.0451(8) Uani 1 1 d D . . H32A H 0.0354 1.1520 0.1158 0.054 Uiso 1 1 calc R A . C33 C 0.0834(3) 1.0105(2) 0.1185(2) 0.0417(7) Uani 1 1 d D A . H33 H -0.0025 0.9814 0.0933 0.050 Uiso 1 1 calc R . . N51 N 0.5098(8) 0.8252(8) 0.2377(5) 0.073(2) Uani 0.70 1 d PU A 1 C52 C 0.5748(6) 0.8377(4) 0.3026(4) 0.0513(13) Uani 0.70 1 d PU A 1 C53 C 0.6625(9) 0.8530(12) 0.3860(5) 0.056(2) Uani 0.70 1 d PU A 1 H53A H 0.7596 0.8622 0.3809 0.084 Uiso 0.70 1 calc PR A 1 H53B H 0.6563 0.7981 0.4213 0.084 Uiso 0.70 1 calc PR A 1 H53C H 0.6300 0.9091 0.4114 0.084 Uiso 0.70 1 calc PR A 1 N41 N 0.4729(15) 0.8257(19) 0.2617(12) 0.062(4) Uani 0.30 1 d PDU A 2 C41 C 0.6000(13) 0.8369(10) 0.2512(10) 0.062(3) Uani 0.30 1 d PDU A 2 H41 H 0.6251 0.8349 0.1980 0.075 Uiso 0.30 1 calc PR A 2 N42 N 0.6917(10) 0.8515(7) 0.3226(8) 0.062(3) Uani 0.30 1 d PDU A 2 H42 H 0.7821 0.8607 0.3281 0.074 Uiso 0.30 1 calc PR A 2 C42 C 0.6206(19) 0.850(3) 0.3844(13) 0.070(5) Uani 0.30 1 d PDU A 2 H42A H 0.6567 0.8586 0.4425 0.084 Uiso 0.30 1 calc PR A 2 C43 C 0.4845(12) 0.8317(9) 0.3464(10) 0.075(4) Uani 0.30 1 d PDU A 2 H43 H 0.4096 0.8245 0.3748 0.089 Uiso 0.30 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.05176(16) 0.02920(13) 0.0738(2) 0.00358(12) 0.02475(13) 0.00763(11) O1 0.0324(11) 0.0245(10) 0.0747(16) 0.0037(10) 0.0106(10) 0.0029(8) O2 0.0275(10) 0.0301(10) 0.0498(12) 0.0021(9) 0.0083(9) 0.0043(8) C1 0.0322(15) 0.0241(13) 0.0312(14) -0.0038(11) 0.0048(11) 0.0056(11) C2 0.0262(13) 0.0230(13) 0.0336(15) 0.0000(11) 0.0033(11) 0.0003(10) C3 0.0277(14) 0.0350(15) 0.0339(15) 0.0019(12) 0.0002(12) -0.0084(12) C4 0.0498(19) 0.0457(18) 0.0360(17) -0.0049(14) 0.0110(14) -0.0221(15) C5 0.078(3) 0.073(3) 0.0356(19) -0.0074(18) 0.0099(18) -0.049(2) C6 0.070(3) 0.099(3) 0.044(2) 0.021(2) -0.011(2) -0.056(3) C7 0.0408(19) 0.073(3) 0.060(2) 0.038(2) -0.0161(17) -0.0241(18) C8 0.0264(15) 0.0472(19) 0.0452(18) 0.0183(15) -0.0066(13) -0.0107(13) C9 0.0272(15) 0.0374(17) 0.075(3) 0.0219(17) 0.0060(16) 0.0078(13) C10 0.0273(14) 0.0300(15) 0.060(2) 0.0049(14) 0.0160(14) 0.0054(12) C11 0.050(2) 0.0332(17) 0.094(3) -0.0016(18) 0.040(2) 0.0099(15) C12 0.067(2) 0.042(2) 0.082(3) -0.0211(19) 0.046(2) -0.0047(17) C13 0.053(2) 0.055(2) 0.0448(19) -0.0144(16) 0.0209(16) -0.0132(17) C14 0.0344(15) 0.0385(16) 0.0378(16) -0.0041(13) 0.0066(12) -0.0011(13) C15 0.0252(13) 0.0257(14) 0.0364(15) -0.0008(11) 0.0049(11) 0.0012(11) N21 0.0449(15) 0.0344(14) 0.0452(15) 0.0017(11) 0.0126(12) 0.0117(11) C21 0.0412(17) 0.0329(16) 0.055(2) -0.0001(14) 0.0119(15) 0.0078(13) N22 0.0388(14) 0.0315(13) 0.0509(16) 0.0001(11) 0.0102(12) 0.0119(11) C23 0.0428(18) 0.0358(17) 0.056(2) -0.0146(15) 0.0071(15) 0.0030(14) C22 0.0404(17) 0.0439(18) 0.0448(18) -0.0083(14) 0.0029(14) 0.0112(14) N31 0.0388(14) 0.0313(13) 0.0395(14) 0.0061(11) 0.0101(11) 0.0043(11) C31 0.0339(16) 0.0374(16) 0.0439(18) 0.0058(13) 0.0069(13) 0.0046(13) N32 0.0439(15) 0.0287(12) 0.0429(15) 0.0041(10) 0.0118(12) 0.0014(11) C32 0.0366(17) 0.0365(17) 0.063(2) 0.0134(15) 0.0127(15) 0.0075(13) C33 0.0368(17) 0.0379(17) 0.0504(19) 0.0108(14) 0.0090(14) 0.0004(13) N51 0.042(4) 0.069(4) 0.098(5) -0.004(4) -0.007(4) -0.002(5) C52 0.033(3) 0.042(3) 0.081(4) -0.003(3) 0.017(3) 0.000(2) C53 0.052(5) 0.060(5) 0.059(4) 0.000(4) 0.019(3) 0.005(5) N41 0.028(6) 0.044(7) 0.121(10) 0.005(9) 0.028(6) 0.008(6) C41 0.028(7) 0.055(8) 0.106(9) 0.010(9) 0.017(6) 0.000(6) N42 0.041(6) 0.035(5) 0.110(9) 0.001(6) 0.016(5) 0.001(4) C42 0.043(9) 0.052(10) 0.122(10) -0.022(11) 0.032(7) -0.008(10) C43 0.052(6) 0.050(7) 0.130(10) -0.019(8) 0.037(7) -0.006(6) _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 N21 2.126(2) . y Ag1 N31 2.126(2) . y Ag1 N41 2.588(17) . y Ag1 N51 2.713(8) . y Ag1 O2 3.009(2) 2_545 y O1 C1 1.253(3) . ? O2 C1 1.251(3) . ? C1 C2 1.519(3) . ? C2 C3 1.397(4) . ? C2 C15 1.398(4) . ? C3 C4 1.428(4) . ? C3 C8 1.433(4) . ? C4 C5 1.351(5) . ? C5 C6 1.403(6) . ? C6 C7 1.357(6) . ? C7 C8 1.436(5) . ? C8 C9 1.388(5) . ? C9 C10 1.385(4) . ? C10 C11 1.422(5) . ? C10 C15 1.438(4) . ? C11 C12 1.334(5) . ? C12 C13 1.414(5) . ? C13 C14 1.355(4) . ? C14 C15 1.426(4) . ? N21 C21 1.319(4) . ? N21 C22 1.377(4) . ? C21 N22 1.329(4) . ? N22 C23 1.357(4) . ? C23 C22 1.349(4) . ? N31 C31 1.323(4) . ? N31 C33 1.370(4) . ? C31 N32 1.329(4) . ? N32 C32 1.359(4) . ? C32 C33 1.350(4) . ? N51 C52 1.132(9) . ? C52 C53 1.468(10) . ? N41 C41 1.301(15) . ? N41 C43 1.366(16) . ? C41 N42 1.334(15) . ? N42 C42 1.339(17) . ? C42 C43 1.373(17) . ? 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 N22 H22 O1 0.88 1.87 2.745(3) 178.3 1_545 N32 H32 O2 0.88 1.89 2.752(3) 165.5 . N42 H42 O1 0.88 1.86 2.734(10) 174.8 2_645 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.936 _refine_diff_density_min -1.192 _refine_diff_density_rms 0.059 _iucr_refine_instructions_details ; TITL RC31a in P2(1)/n CELL 0.71073 9.7905 14.2012 16.3251 90.000 101.864 90.000 ZERR 4.00 0.0005 0.0007 0.0009 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O AG UNIT 93.2 81.2 21.2 8 4 TEMP -123 SIZE 0.21 0.22 0.33 omit -2 52 L.S. 8 acta 50 htab eqiv $1 x, y-1, z eqiv $2 -x+3/2, y-1/2, -z+1/2 eqiv $3 1/2-x, -1/2+y, 1/2-z htab N22 O1_$1 htab N32 O2 htab N42 O1_$2 bind ag1 n51 bind ag1 o2_$3 mpla 5 n21 > c22 n31_$3 n32_$3 c31_$3 c32_$3 c33_$3 mpla 5 n31_$3 n32_$3 c31_$3 c32_$3 c33_$3 rem centroid-centroid 3.638, mean interplanar 3.497 delu n51 > c43 WGHT 0.023800 2.712900 FVAR 0.27615 AG1 5 0.242141 0.816277 0.151165 11.00000 0.05176 0.02920 = 0.07384 0.00358 0.02475 0.00763 O1 4 0.530780 1.383845 0.170378 11.00000 0.03242 0.02446 = 0.07471 0.00370 0.01064 0.00287 O2 4 0.350858 1.294542 0.185273 11.00000 0.02747 0.03010 = 0.04976 0.00215 0.00827 0.00426 C1 1 0.478112 1.308323 0.188696 11.00000 0.03218 0.02409 = 0.03116 -0.00382 0.00476 0.00559 C2 1 0.576128 1.226149 0.216316 11.00000 0.02623 0.02298 = 0.03357 -0.00003 0.00334 0.00033 C3 1 0.631150 1.213138 0.301526 11.00000 0.02772 0.03498 = 0.03385 0.00194 0.00022 -0.00838 C4 1 0.605909 1.278611 0.363159 11.00000 0.04978 0.04571 = 0.03597 -0.00488 0.01099 -0.02208 AFIX 43 H4 2 0.549673 1.332494 0.346232 11.00000 -1.20000 AFIX 0 C5 1 0.660945 1.264937 0.445217 11.00000 0.07783 0.07293 = 0.03561 -0.00744 0.00986 -0.04889 AFIX 43 H5 2 0.643494 1.309671 0.485102 11.00000 -1.20000 AFIX 0 C6 1 0.743428 1.185737 0.472430 11.00000 0.07030 0.09872 = 0.04384 0.02063 -0.01134 -0.05583 AFIX 43 H6 2 0.780242 1.177016 0.530466 11.00000 -1.20000 AFIX 0 C7 1 0.771049 1.121488 0.416519 11.00000 0.04079 0.07268 = 0.05974 0.03828 -0.01610 -0.02405 AFIX 43 H7 2 0.826964 1.068170 0.435989 11.00000 -1.20000 AFIX 0 C8 1 0.717141 1.132756 0.328374 11.00000 0.02641 0.04715 = 0.04517 0.01831 -0.00662 -0.01070 C9 1 0.744490 1.069541 0.268933 11.00000 0.02722 0.03743 = 0.07523 0.02187 0.00600 0.00778 AFIX 43 H9 2 0.800308 1.015742 0.286905 11.00000 -1.20000 AFIX 0 C10 1 0.692732 1.082644 0.184159 11.00000 0.02727 0.03003 = 0.05980 0.00485 0.01598 0.00535 C11 1 0.721535 1.018785 0.122761 11.00000 0.04984 0.03316 = 0.09413 -0.00157 0.03968 0.00993 AFIX 43 H11 2 0.775063 0.963882 0.140242 11.00000 -1.20000 AFIX 0 C12 1 0.675084 1.034240 0.041177 11.00000 0.06721 0.04216 = 0.08221 -0.02112 0.04597 -0.00472 AFIX 43 H12 2 0.697174 0.990886 0.001521 11.00000 -1.20000 AFIX 0 C13 1 0.593320 1.114490 0.013152 11.00000 0.05283 0.05516 = 0.04484 -0.01438 0.02089 -0.01322 AFIX 43 H13 2 0.561631 1.124886 -0.045149 11.00000 -1.20000 AFIX 0 C14 1 0.559792 1.176699 0.068794 11.00000 0.03439 0.03853 = 0.03783 -0.00406 0.00660 -0.00111 AFIX 43 H14 2 0.503550 1.229768 0.048991 11.00000 -1.20000 AFIX 0 C15 1 0.607671 1.163705 0.156653 11.00000 0.02516 0.02571 = 0.03643 -0.00078 0.00491 0.00117 N21 3 0.250310 0.668794 0.130280 11.00000 0.04492 0.03440 = 0.04521 0.00175 0.01255 0.01169 C21 1 0.365546 0.618320 0.149824 11.00000 0.04122 0.03286 = 0.05457 -0.00015 0.01193 0.00778 AFIX 43 H21 2 0.456082 0.643999 0.168979 11.00000 -1.20000 AFIX 0 N22 3 0.338590 0.526923 0.139250 11.00000 0.03879 0.03150 = 0.05092 0.00006 0.01020 0.01189 AFIX 43 H22 2 0.400296 0.481050 0.148160 11.00000 -1.20000 AFIX 0 C23 1 0.198648 0.517103 0.112216 11.00000 0.04279 0.03582 = 0.05624 -0.01456 0.00705 0.00299 AFIX 43 H23 2 0.148813 0.459718 0.099834 11.00000 -1.20000 AFIX 0 C22 1 0.144115 0.604648 0.106352 11.00000 0.04045 0.04386 = 0.04481 -0.00826 0.00287 0.01121 AFIX 43 H22A 2 0.048012 0.619636 0.088591 11.00000 -1.20000 AFIX 0 same n41 c41 n42 c42 c43 N31 3 0.206106 0.964010 0.148306 11.00000 0.03878 0.03132 = 0.03954 0.00607 0.01011 0.00428 C31 1 0.297724 1.030863 0.176882 11.00000 0.03390 0.03739 = 0.04394 0.00577 0.00694 0.00457 AFIX 43 H31 2 0.392979 1.019472 0.201383 11.00000 -1.20000 AFIX 0 N32 3 0.240017 1.115877 0.167071 11.00000 0.04395 0.02874 = 0.04286 0.00410 0.01184 0.00142 AFIX 43 H32 2 0.282320 1.169819 0.181633 11.00000 -1.20000 AFIX 0 C32 1 0.103479 1.103941 0.130349 11.00000 0.03663 0.03652 = 0.06315 0.01338 0.01272 0.00751 AFIX 43 H32a 2 0.035362 1.152042 0.115849 11.00000 -1.20000 AFIX 0 C33 1 0.083350 1.010452 0.118455 11.00000 0.03681 0.03790 = 0.05039 0.01077 0.00897 0.00044 AFIX 43 H33 2 -0.002487 0.981443 0.093326 11.00000 -1.20000 AFIX 0 PART 1 N51 3 0.509817 0.825165 0.237733 10.70000 0.04162 0.06901 = 0.09845 -0.00391 -0.00677 -0.00236 C52 1 0.574781 0.837748 0.302592 10.70000 0.03310 0.04157 = 0.08147 -0.00251 0.01675 0.00014 C53 1 0.662457 0.853029 0.385974 10.70000 0.05232 0.06002 = 0.05873 -0.00028 0.01906 0.00520 AFIX 137 H53A 2 0.759574 0.862174 0.380877 10.70000 -1.50000 H53B 2 0.656346 0.798051 0.421325 10.70000 -1.50000 H53C 2 0.629961 0.909059 0.411365 10.70000 -1.50000 AFIX 0 PART 2 N41 3 0.472855 0.825700 0.261698 10.30000 0.02769 0.04368 = 0.12123 0.00467 0.02778 0.00769 C41 1 0.600037 0.836914 0.251205 10.30000 0.02827 0.05478 = 0.10590 0.00966 0.01731 0.00038 AFIX 43 H41 2 0.625052 0.834903 0.198006 10.30000 -1.20000 AFIX 0 N42 3 0.691743 0.851515 0.322629 10.30000 0.04145 0.03480 = 0.10958 0.00120 0.01614 0.00098 AFIX 43 H42 2 0.782061 0.860716 0.328126 10.30000 -1.20000 AFIX 0 C42 1 0.620565 0.849542 0.384399 10.30000 0.04256 0.05165 = 0.12227 -0.02206 0.03155 -0.00771 AFIX 43 H42a 2 0.656711 0.858615 0.442466 10.30000 -1.20000 AFIX 0 C43 1 0.484507 0.831684 0.346390 10.30000 0.05167 0.04957 = 0.13043 -0.01894 0.03744 -0.00573 AFIX 43 H43 2 0.409575 0.824546 0.374751 10.30000 -1.20000 PART 0 HKLF 4 REM RC31a in P2(1)/n REM R1 = 0.0347 for 3567 Fo > 4sig(Fo) and 0.0460 for all 4361 data REM 326 parameters refined using 23 restraints END ; data_Complex_4(agaca) _database_code_depnum_ccdc_archive 'CCDC 782887' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H78 Ag6 N8 O14' _chemical_formula_weight 2310.96 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 20.6935(8) _cell_length_b 18.2786(7) _cell_length_c 23.6859(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8959.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9940 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 25.13 _exptl_crystal_description block _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.713 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4608 _exptl_absorpt_coefficient_mu 1.358 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7453 _exptl_absorpt_correction_T_max 0.8540 _exptl_absorpt_process_details 'SADABS v2008/1, Sheldrick, G.M., (2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 80667 _diffrn_reflns_av_R_equivalents 0.0580 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 27.00 _reflns_number_total 9793 _reflns_number_gt 7518 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+6.8463P] 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 9793 _refine_ls_number_parameters 599 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0475 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0765 _refine_ls_wR_factor_gt 0.0695 _refine_ls_goodness_of_fit_ref 1.025 _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 0.318014(12) 0.374879(12) 0.256413(10) 0.03302(7) Uani 1 1 d . . . N21 N 0.33669(13) 0.27676(14) 0.21431(11) 0.0354(6) Uani 1 1 d . . . C21 C 0.32060(15) 0.20923(16) 0.22901(13) 0.0329(7) Uani 1 1 d . . . H21 H 0.2965 0.1970 0.2618 0.040 Uiso 1 1 calc R . . N22 N 0.34283(13) 0.16068(14) 0.19156(11) 0.0345(6) Uani 1 1 d . . . H22N H 0.3377 0.1129 0.1931 0.041 Uiso 1 1 calc R . . C22 C 0.37478(17) 0.19814(18) 0.15057(15) 0.0447(9) Uani 1 1 d . . . H22 H 0.3957 0.1783 0.1183 0.054 Uiso 1 1 calc R . . C23 C 0.37066(17) 0.27008(18) 0.16526(15) 0.0427(8) Uani 1 1 d . . . H23 H 0.3887 0.3096 0.1445 0.051 Uiso 1 1 calc R . . N31 N 0.30862(11) 0.47615(13) 0.29644(10) 0.0292(5) Uani 1 1 d . . . C31 C 0.32444(15) 0.54174(16) 0.27644(13) 0.0311(7) Uani 1 1 d . . . H31 H 0.3407 0.5508 0.2396 0.037 Uiso 1 1 calc R . . N32 N 0.31426(12) 0.59298(13) 0.31554(11) 0.0312(6) Uani 1 1 d . . . H32N H 0.3212 0.6402 0.3114 0.037 Uiso 1 1 calc R . . C32 C 0.29127(15) 0.55980(17) 0.36301(14) 0.0344(7) Uani 1 1 d . . . H32 H 0.2800 0.5828 0.3976 0.041 Uiso 1 1 calc R . . C33 C 0.28776(15) 0.48755(16) 0.35102(13) 0.0332(7) Uani 1 1 d . . . H33 H 0.2732 0.4506 0.3762 0.040 Uiso 1 1 calc R . . Ag2 Ag 0.172810(12) 0.405812(14) 0.265499(10) 0.03682(7) Uani 1 1 d . . . O1A O 0.19335(10) 0.40052(11) 0.16519(9) 0.0341(5) Uani 1 1 d . . . O2A O 0.17089(10) 0.50905(11) 0.20131(8) 0.0325(5) Uani 1 1 d . . . C1A C 0.18562(13) 0.46834(16) 0.16071(12) 0.0269(6) Uani 1 1 d . . . C2A C 0.19812(14) 0.50382(15) 0.10419(11) 0.0243(6) Uani 1 1 d . . . C3A C 0.26261(14) 0.51010(15) 0.08645(12) 0.0254(6) Uani 1 1 d . . . C4A C 0.31562(14) 0.48203(16) 0.11831(12) 0.0297(7) Uani 1 1 d . . . H4A H 0.3075 0.4575 0.1529 0.036 Uiso 1 1 calc R . . C5A C 0.37716(15) 0.48971(17) 0.10012(13) 0.0341(7) Uani 1 1 d . . . H5A H 0.4117 0.4706 0.1221 0.041 Uiso 1 1 calc R . . C6A C 0.39070(15) 0.52599(18) 0.04867(14) 0.0379(8) Uani 1 1 d . . . H6A H 0.4341 0.5310 0.0362 0.046 Uiso 1 1 calc R . . C7A C 0.34164(15) 0.55379(18) 0.01702(14) 0.0379(8) Uani 1 1 d . . . H7A H 0.3513 0.5778 -0.0175 0.046 Uiso 1 1 calc R . . C8A C 0.27599(15) 0.54763(16) 0.03460(12) 0.0296(7) Uani 1 1 d . . . C9A C 0.22578(15) 0.57758(16) 0.00341(13) 0.0322(7) Uani 1 1 d . . . H9A H 0.2353 0.6030 -0.0306 0.039 Uiso 1 1 calc R . . C10A C 0.16163(14) 0.57123(15) 0.02090(12) 0.0280(6) Uani 1 1 d . . . C11A C 0.10981(15) 0.60236(16) -0.01039(13) 0.0343(7) Uani 1 1 d . . . H11A H 0.1188 0.6283 -0.0442 0.041 Uiso 1 1 calc R . . C12A C 0.04797(16) 0.59562(18) 0.00716(15) 0.0394(8) Uani 1 1 d . . . H12A H 0.0140 0.6172 -0.0141 0.047 Uiso 1 1 calc R . . C13A C 0.03359(15) 0.55631(18) 0.05729(14) 0.0381(8) Uani 1 1 d . . . H13A H -0.0101 0.5510 0.0689 0.046 Uiso 1 1 calc R . . C14A C 0.08109(14) 0.52634(17) 0.08870(13) 0.0319(7) Uani 1 1 d . . . H14A H 0.0703 0.5005 0.1222 0.038 Uiso 1 1 calc R . . C15A C 0.14721(14) 0.53288(15) 0.07239(11) 0.0251(6) Uani 1 1 d . . . O1B O 0.19310(11) 0.35159(11) 0.34736(8) 0.0333(5) Uani 1 1 d . . . O2B O 0.17915(10) 0.24575(10) 0.30164(8) 0.0309(5) Uani 1 1 d . . . C1B C 0.18600(13) 0.28327(15) 0.34550(12) 0.0240(6) Uani 1 1 d . . . C2B C 0.18308(14) 0.24420(14) 0.40207(11) 0.0233(6) Uani 1 1 d . . . C3B C 0.23941(14) 0.23241(14) 0.43379(12) 0.0245(6) Uani 1 1 d . . . C4B C 0.30171(15) 0.25786(15) 0.41721(12) 0.0288(6) Uani 1 1 d . . . H4B H 0.3061 0.2852 0.3833 0.035 Uiso 1 1 calc R . . C5B C 0.35483(16) 0.24374(16) 0.44894(13) 0.0344(7) Uani 1 1 d . . . H5B H 0.3958 0.2613 0.4369 0.041 Uiso 1 1 calc R . . C6B C 0.35011(16) 0.20317(18) 0.49979(14) 0.0402(8) Uani 1 1 d . . . H6B H 0.3878 0.1937 0.5215 0.048 Uiso 1 1 calc R . . C7B C 0.29201(16) 0.17781(17) 0.51739(13) 0.0371(8) Uani 1 1 d . . . H7B H 0.2895 0.1501 0.5513 0.045 Uiso 1 1 calc R . . C8B C 0.23432(15) 0.19203(15) 0.48588(12) 0.0291(6) Uani 1 1 d . . . C9B C 0.17392(15) 0.16823(16) 0.50418(13) 0.0329(7) Uani 1 1 d . . . H9B H 0.1710 0.1408 0.5382 0.039 Uiso 1 1 calc R . . C10B C 0.11790(14) 0.18347(15) 0.47415(12) 0.0281(6) Uani 1 1 d . . . C11B C 0.05558(15) 0.16313(17) 0.49426(14) 0.0363(7) Uani 1 1 d . . . H11B H 0.0520 0.1368 0.5287 0.044 Uiso 1 1 calc R . . C12B C 0.00146(16) 0.18066(18) 0.46525(13) 0.0371(7) Uani 1 1 d . . . H12B H -0.0396 0.1675 0.4800 0.045 Uiso 1 1 calc R . . C13B C 0.00542(15) 0.21855(17) 0.41301(13) 0.0338(7) Uani 1 1 d . . . H13B H -0.0329 0.2306 0.3930 0.041 Uiso 1 1 calc R . . C14B C 0.06405(15) 0.23756(16) 0.39176(13) 0.0298(7) Uani 1 1 d . . . H14B H 0.0662 0.2621 0.3564 0.036 Uiso 1 1 calc R . . C15B C 0.12250(14) 0.22159(14) 0.42125(12) 0.0255(6) Uani 1 1 d . . . Ag3 Ag 0.067640(12) 0.249613(11) 0.235556(10) 0.03105(7) Uani 1 1 d . . . O1C O 0.05316(10) 0.36664(11) 0.24346(10) 0.0372(5) Uani 1 1 d . . . C1C C 0.0000 0.3978(2) 0.2500 0.0283(9) Uani 1 2 d S . . C2C C 0.0000 0.4795(2) 0.2500 0.0302(9) Uani 1 2 d S . . C3C C -0.03848(15) 0.51677(15) 0.21093(14) 0.0331(7) Uani 1 1 d . . . C4C C -0.07695(15) 0.48066(17) 0.16913(14) 0.0352(7) Uani 1 1 d . . . H4C H -0.0741 0.4290 0.1655 0.042 Uiso 1 1 calc R . . C5C C -0.11730(16) 0.51826(19) 0.13457(15) 0.0427(8) Uani 1 1 d . . . H5C H -0.1435 0.4927 0.1082 0.051 Uiso 1 1 calc R . . C6C C -0.12043(18) 0.59607(19) 0.13782(17) 0.0483(9) Uani 1 1 d . . . H6C H -0.1497 0.6222 0.1144 0.058 Uiso 1 1 calc R . . C7C C -0.08192(18) 0.63276(18) 0.17403(17) 0.0468(9) Uani 1 1 d . . . H7C H -0.0831 0.6847 0.1743 0.056 Uiso 1 1 calc R . . C8C C -0.03953(16) 0.59571(16) 0.21190(15) 0.0379(8) Uani 1 1 d . . . C9C C 0.0000 0.6321(2) 0.2500 0.0435(12) Uani 1 2 d S . . H9C H 0.0000 0.6841 0.2500 0.052 Uiso 1 2 calc SR . . O1D O 0.05248(10) 0.13288(10) 0.23794(9) 0.0338(5) Uani 1 1 d . . . C1D C 0.0000 0.1034(2) 0.2500 0.0241(8) Uani 1 2 d S . . C2D C 0.0000 0.0207(2) 0.2500 0.0224(8) Uani 1 2 d S . . C3D C -0.01833(13) -0.01659(14) 0.20080(11) 0.0222(6) Uani 1 1 d . . . C4D C -0.03733(13) 0.02107(15) 0.15056(12) 0.0258(6) Uani 1 1 d . . . H4D H -0.0377 0.0730 0.1501 0.031 Uiso 1 1 calc R . . C5D C -0.05473(14) -0.01634(16) 0.10379(12) 0.0296(7) Uani 1 1 d . . . H5D H -0.0679 0.0093 0.0709 0.036 Uiso 1 1 calc R . . C6D C -0.05334(15) -0.09423(17) 0.10388(13) 0.0321(7) Uani 1 1 d . . . H6D H -0.0650 -0.1202 0.0707 0.039 Uiso 1 1 calc R . . C7D C -0.03565(15) -0.13145(16) 0.15041(13) 0.0311(7) Uani 1 1 d . . . H7D H -0.0351 -0.1834 0.1493 0.037 Uiso 1 1 calc R . . C8D C -0.01783(13) -0.09533(15) 0.20107(12) 0.0245(6) Uani 1 1 d . . . C9D C 0.0000 -0.1325(2) 0.2500 0.0269(9) Uani 1 2 d S . . H9D H 0.0000 -0.1844 0.2500 0.032 Uiso 1 2 calc SR . . O41 O 0.13626(10) 0.26392(11) 0.15108(9) 0.0364(5) Uani 1 1 d . . . H41 H 0.1683 0.3006 0.1534 0.044 Uiso 1 1 d . . . C41 C 0.18100(18) 0.2046(2) 0.14033(17) 0.0554(10) Uani 1 1 d . . . H41A H 0.2035 0.1919 0.1754 0.083 Uiso 1 1 calc R . . H41B H 0.2126 0.2199 0.1119 0.083 Uiso 1 1 calc R . . H41C H 0.1572 0.1619 0.1265 0.083 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.04238(14) 0.02046(11) 0.03622(14) -0.00622(9) 0.00055(10) 0.00163(9) N21 0.0444(16) 0.0234(13) 0.0384(15) -0.0082(11) 0.0023(12) 0.0004(12) C21 0.0389(18) 0.0243(15) 0.0356(17) -0.0035(13) -0.0014(14) 0.0010(13) N22 0.0434(16) 0.0217(13) 0.0385(15) -0.0044(11) -0.0039(12) 0.0021(11) C22 0.056(2) 0.0332(19) 0.045(2) -0.0118(16) 0.0099(17) -0.0002(16) C23 0.052(2) 0.0312(18) 0.045(2) -0.0049(15) 0.0103(17) -0.0060(15) N31 0.0332(14) 0.0218(12) 0.0327(14) -0.0045(10) 0.0001(11) -0.0003(10) C31 0.0381(17) 0.0234(15) 0.0320(17) -0.0023(12) 0.0006(13) -0.0016(13) N32 0.0369(15) 0.0165(12) 0.0403(15) -0.0019(11) -0.0036(12) -0.0025(10) C32 0.0379(18) 0.0267(16) 0.0387(18) -0.0062(14) 0.0061(14) -0.0014(13) C33 0.0376(18) 0.0269(17) 0.0350(17) -0.0034(13) 0.0040(14) -0.0023(13) Ag2 0.03610(14) 0.04365(15) 0.03071(13) 0.01719(11) -0.00198(10) -0.00765(11) O1A 0.0473(13) 0.0216(11) 0.0335(12) 0.0058(9) 0.0063(10) -0.0034(9) O2A 0.0460(13) 0.0282(11) 0.0233(11) 0.0009(9) 0.0065(9) -0.0008(9) C1A 0.0263(15) 0.0280(15) 0.0265(15) 0.0028(12) 0.0007(12) -0.0054(12) C2A 0.0339(16) 0.0176(13) 0.0215(14) -0.0018(11) 0.0034(12) -0.0064(12) C3A 0.0325(16) 0.0214(14) 0.0224(14) -0.0026(11) 0.0036(12) -0.0028(12) C4A 0.0396(18) 0.0240(15) 0.0254(15) 0.0007(12) 0.0022(13) -0.0033(13) C5A 0.0329(17) 0.0329(18) 0.0366(18) -0.0026(14) -0.0029(14) -0.0017(13) C6A 0.0299(17) 0.0408(19) 0.043(2) 0.0010(15) 0.0118(14) -0.0052(14) C7A 0.0385(18) 0.0394(19) 0.0359(18) 0.0057(15) 0.0135(15) -0.0048(15) C8A 0.0359(17) 0.0241(15) 0.0288(16) 0.0013(12) 0.0059(13) -0.0034(12) C9A 0.0417(18) 0.0285(16) 0.0265(16) 0.0058(12) 0.0064(13) -0.0036(13) C10A 0.0383(17) 0.0210(14) 0.0246(15) -0.0001(12) 0.0017(13) -0.0005(12) C11A 0.0430(19) 0.0269(16) 0.0330(17) 0.0055(13) -0.0008(14) 0.0004(14) C12A 0.0399(19) 0.0356(18) 0.043(2) -0.0003(15) -0.0077(15) 0.0058(15) C13A 0.0283(17) 0.0411(19) 0.045(2) 0.0001(15) 0.0029(14) -0.0010(14) C14A 0.0331(17) 0.0311(16) 0.0314(17) 0.0015(13) 0.0048(13) -0.0034(13) C15A 0.0326(16) 0.0197(14) 0.0229(14) -0.0014(11) 0.0023(12) -0.0007(12) O1B 0.0548(14) 0.0199(11) 0.0252(11) 0.0050(8) -0.0037(10) -0.0057(9) O2B 0.0476(13) 0.0239(11) 0.0212(10) -0.0020(8) -0.0005(9) 0.0019(9) C1B 0.0287(15) 0.0192(14) 0.0240(14) 0.0031(11) 0.0005(12) -0.0002(11) C2B 0.0392(16) 0.0119(12) 0.0189(13) -0.0020(10) 0.0017(12) -0.0004(11) C3B 0.0360(16) 0.0156(13) 0.0220(14) -0.0021(11) -0.0006(12) -0.0005(11) C4B 0.0397(17) 0.0203(14) 0.0265(15) -0.0012(12) 0.0036(13) -0.0022(12) C5B 0.0363(18) 0.0292(16) 0.0375(18) -0.0028(14) -0.0012(14) -0.0046(14) C6B 0.0407(19) 0.0360(19) 0.044(2) 0.0000(15) -0.0126(16) -0.0034(15) C7B 0.050(2) 0.0330(18) 0.0286(17) 0.0058(14) -0.0074(15) -0.0028(15) C8B 0.0425(18) 0.0216(15) 0.0233(15) 0.0021(12) -0.0041(13) -0.0026(13) C9B 0.0463(19) 0.0273(16) 0.0251(15) 0.0073(12) 0.0011(14) -0.0045(14) C10B 0.0384(17) 0.0212(14) 0.0249(15) 0.0017(12) 0.0037(13) -0.0017(12) C11B 0.0434(19) 0.0327(17) 0.0330(18) 0.0053(14) 0.0066(15) -0.0045(14) C12B 0.0371(18) 0.0345(17) 0.0398(19) -0.0014(14) 0.0088(15) -0.0041(14) C13B 0.0358(18) 0.0297(16) 0.0359(18) -0.0019(14) -0.0027(14) 0.0010(13) C14B 0.0383(17) 0.0259(16) 0.0252(15) 0.0010(12) -0.0010(13) 0.0006(13) C15B 0.0375(17) 0.0153(13) 0.0236(14) -0.0007(11) 0.0019(12) 0.0004(12) Ag3 0.04062(14) 0.01587(11) 0.03666(14) -0.00050(9) 0.00564(10) -0.00035(9) O1C 0.0295(11) 0.0173(10) 0.0648(16) -0.0054(10) 0.0079(10) -0.0012(8) C1C 0.032(2) 0.0165(19) 0.036(2) 0.000 0.0071(18) 0.000 C2C 0.037(2) 0.0144(19) 0.040(2) 0.000 0.0134(19) 0.000 C3C 0.0336(17) 0.0198(15) 0.0459(19) 0.0047(13) 0.0181(14) 0.0014(12) C4C 0.0376(18) 0.0222(16) 0.046(2) 0.0047(14) 0.0117(15) 0.0016(13) C5C 0.0371(19) 0.040(2) 0.051(2) 0.0069(16) 0.0147(16) 0.0040(15) C6C 0.048(2) 0.037(2) 0.060(2) 0.0156(18) 0.0116(18) 0.0114(17) C7C 0.053(2) 0.0230(17) 0.064(3) 0.0112(16) 0.0201(19) 0.0069(15) C8C 0.0435(19) 0.0188(15) 0.051(2) 0.0071(14) 0.0188(16) 0.0039(14) C9C 0.051(3) 0.016(2) 0.063(3) 0.000 0.019(3) 0.000 O1D 0.0339(12) 0.0164(10) 0.0512(14) 0.0027(9) 0.0050(10) -0.0013(8) C1D 0.035(2) 0.0192(19) 0.0181(19) 0.000 -0.0047(16) 0.000 C2D 0.0220(19) 0.0171(18) 0.028(2) 0.000 0.0002(16) 0.000 C3D 0.0250(14) 0.0178(14) 0.0238(14) -0.0020(11) -0.0002(11) 0.0001(11) C4D 0.0280(15) 0.0229(14) 0.0266(15) 0.0024(12) -0.0009(12) 0.0000(12) C5D 0.0302(16) 0.0317(17) 0.0270(16) 0.0020(12) -0.0038(12) 0.0028(13) C6D 0.0375(17) 0.0306(16) 0.0284(16) -0.0085(13) -0.0043(13) 0.0028(13) C7D 0.0391(18) 0.0205(15) 0.0337(17) -0.0060(12) -0.0035(13) 0.0038(13) C8D 0.0254(14) 0.0188(14) 0.0293(15) -0.0031(11) 0.0006(12) 0.0011(11) C9D 0.036(2) 0.0107(18) 0.034(2) 0.000 -0.0005(18) 0.000 O41 0.0379(13) 0.0325(12) 0.0389(13) -0.0052(10) 0.0056(10) -0.0080(10) C41 0.046(2) 0.061(3) 0.059(3) 0.000(2) 0.0029(18) 0.0149(19) _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 N21 2.088(2) . ? Ag1 N31 2.089(2) . ? Ag1 Ag2 3.0651(4) . ? N21 C21 1.325(4) . ? N21 C23 1.363(4) . ? C21 N22 1.336(4) . ? N22 C22 1.360(4) . ? C22 C23 1.363(4) . ? N31 C31 1.330(4) . ? N31 C33 1.379(4) . ? C31 N32 1.334(4) . ? N32 C32 1.363(4) . ? C32 C33 1.353(4) . ? Ag2 O1B 2.218(2) . ? Ag2 O1A 2.416(2) . ? Ag2 O2A 2.424(2) . ? O1A C1A 1.254(3) . ? O2A C1A 1.254(3) . ? C1A C2A 1.510(4) . ? C2A C15A 1.400(4) . ? C2A C3A 1.404(4) . ? C3A C4A 1.427(4) . ? C3A C8A 1.434(4) . ? C4A C5A 1.352(4) . ? C5A C6A 1.415(4) . ? C6A C7A 1.360(5) . ? C7A C8A 1.425(4) . ? C8A C9A 1.387(4) . ? C9A C10A 1.396(4) . ? C10A C11A 1.422(4) . ? C10A C15A 1.438(4) . ? C11A C12A 1.351(4) . ? C12A C13A 1.419(5) . ? C13A C14A 1.349(4) . ? C14A C15A 1.427(4) . ? O1B C1B 1.258(3) . ? O2B C1B 1.253(3) . ? O2B Ag3 2.789(2) . ? C1B C2B 1.520(4) . ? C2B C15B 1.396(4) . ? C2B C3B 1.403(4) . ? C3B C4B 1.426(4) . ? C3B C8B 1.442(4) . ? C4B C5B 1.357(4) . ? C5B C6B 1.418(4) . ? C6B C7B 1.354(5) . ? C7B C8B 1.432(4) . ? C8B C9B 1.393(4) . ? C9B C10B 1.388(4) . ? C10B C11B 1.424(4) . ? C10B C15B 1.437(4) . ? C11B C12B 1.352(4) . ? C12B C13B 1.420(4) . ? C13B C14B 1.359(4) . ? C14B C15B 1.427(4) . ? Ag3 O1D 2.1574(19) . ? Ag3 O1C 2.1681(19) . ? Ag3 O41 2.467(2) . ? Ag3 Ag3 2.8818(5) 3 ? O1C C1C 1.248(3) . ? C1C O1C 1.248(3) 3 ? C1C C2C 1.494(5) . ? C2C C3C 1.398(4) 3 ? C2C C3C 1.398(4) . ? C3C C4C 1.432(5) . ? C3C C8C 1.443(4) . ? C4C C5C 1.356(5) . ? C5C C6C 1.426(5) . ? C6C C7C 1.349(5) . ? C7C C8C 1.426(5) . ? C8C C9C 1.388(4) . ? C9C C8C 1.388(4) 3 ? O1D C1D 1.246(3) . ? C1D O1D 1.246(3) 3 ? C1D C2D 1.512(5) . ? C2D C3D 1.402(3) . ? C2D C3D 1.402(3) 3 ? C3D C4D 1.430(4) . ? C3D C8D 1.439(4) . ? C4D C5D 1.351(4) . ? C5D C6D 1.424(4) . ? C6D C7D 1.346(4) . ? C7D C8D 1.418(4) . ? C8D C9D 1.393(3) . ? C9D C8D 1.393(3) 3 ? O41 C41 1.448(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N21 Ag1 N31 174.33(10) . . ? N21 Ag1 Ag2 111.93(7) . . ? N31 Ag1 Ag2 73.35(7) . . ? C21 N21 C23 105.7(3) . . ? C21 N21 Ag1 128.9(2) . . ? C23 N21 Ag1 125.4(2) . . ? N21 C21 N22 111.0(3) . . ? C21 N22 C22 107.9(3) . . ? N22 C22 C23 105.9(3) . . ? C22 C23 N21 109.7(3) . . ? C31 N31 C33 105.9(2) . . ? C31 N31 Ag1 127.9(2) . . ? C33 N31 Ag1 126.1(2) . . ? N31 C31 N32 110.3(3) . . ? C31 N32 C32 108.4(3) . . ? C33 C32 N32 106.2(3) . . ? C32 C33 N31 109.1(3) . . ? O1B Ag2 O1A 143.97(7) . . ? O1B Ag2 O2A 154.09(7) . . ? O1A Ag2 O2A 54.34(7) . . ? O1B Ag2 Ag1 78.07(6) . . ? O1A Ag2 Ag1 75.58(5) . . ? O2A Ag2 Ag1 96.64(5) . . ? C1A O1A Ag2 91.21(17) . . ? C1A O2A Ag2 90.86(17) . . ? O2A C1A O1A 123.6(3) . . ? O2A C1A C2A 117.8(3) . . ? O1A C1A C2A 118.5(3) . . ? C15A C2A C3A 121.6(3) . . ? C15A C2A C1A 120.7(2) . . ? C3A C2A C1A 117.6(2) . . ? C2A C3A C4A 122.9(3) . . ? C2A C3A C8A 118.6(3) . . ? C4A C3A C8A 118.5(3) . . ? C5A C4A C3A 121.2(3) . . ? C4A C5A C6A 120.6(3) . . ? C7A C6A C5A 120.1(3) . . ? C6A C7A C8A 121.4(3) . . ? C9A C8A C7A 121.8(3) . . ? C9A C8A C3A 120.0(3) . . ? C7A C8A C3A 118.2(3) . . ? C8A C9A C10A 121.4(3) . . ? C9A C10A C11A 122.0(3) . . ? C9A C10A C15A 119.3(3) . . ? C11A C10A C15A 118.7(3) . . ? C12A C11A C10A 121.1(3) . . ? C11A C12A C13A 120.1(3) . . ? C14A C13A C12A 121.0(3) . . ? C13A C14A C15A 121.0(3) . . ? C2A C15A C14A 123.0(3) . . ? C2A C15A C10A 119.0(3) . . ? C14A C15A C10A 118.0(3) . . ? C1B O1B Ag2 113.00(18) . . ? C1B O2B Ag3 123.03(18) . . ? O2B C1B O1B 125.8(3) . . ? O2B C1B C2B 118.0(2) . . ? O1B C1B C2B 116.1(2) . . ? C15B C2B C3B 121.8(3) . . ? C15B C2B C1B 117.5(2) . . ? C3B C2B C1B 120.7(2) . . ? C2B C3B C4B 123.6(3) . . ? C2B C3B C8B 118.4(3) . . ? C4B C3B C8B 118.0(3) . . ? C5B C4B C3B 121.2(3) . . ? C4B C5B C6B 121.0(3) . . ? C7B C6B C5B 120.1(3) . . ? C6B C7B C8B 121.2(3) . . ? C9B C8B C7B 122.0(3) . . ? C9B C8B C3B 119.5(3) . . ? C7B C8B C3B 118.6(3) . . ? C10B C9B C8B 121.8(3) . . ? C9B C10B C11B 122.2(3) . . ? C9B C10B C15B 119.3(3) . . ? C11B C10B C15B 118.6(3) . . ? C12B C11B C10B 121.2(3) . . ? C11B C12B C13B 120.7(3) . . ? C14B C13B C12B 119.9(3) . . ? C13B C14B C15B 121.6(3) . . ? C2B C15B C14B 122.8(3) . . ? C2B C15B C10B 119.1(3) . . ? C14B C15B C10B 118.0(3) . . ? O1D Ag3 O1C 162.45(8) . . ? O1D Ag3 O41 102.11(7) . . ? O1C Ag3 O41 92.58(8) . . ? O1D Ag3 O2B 94.62(7) . . ? O1C Ag3 O2B 95.22(7) . . ? O41 Ag3 O2B 88.95(7) . . ? O1D Ag3 Ag3 81.52(6) . 3 ? O1C Ag3 Ag3 81.10(6) . 3 ? O41 Ag3 Ag3 138.73(5) . 3 ? O2B Ag3 Ag3 132.10(4) . 3 ? C1C O1C Ag3 125.6(2) . . ? O1C C1C O1C 125.7(4) 3 . ? O1C C1C C2C 117.13(19) 3 . ? O1C C1C C2C 117.13(19) . . ? C3C C2C C3C 121.7(4) 3 . ? C3C C2C C1C 119.14(19) 3 . ? C3C C2C C1C 119.14(19) . . ? C2C C3C C4C 123.4(3) . . ? C2C C3C C8C 119.0(3) . . ? C4C C3C C8C 117.6(3) . . ? C5C C4C C3C 121.8(3) . . ? C4C C5C C6C 120.1(4) . . ? C7C C6C C5C 120.2(3) . . ? C6C C7C C8C 121.8(3) . . ? C9C C8C C7C 122.9(3) . . ? C9C C8C C3C 118.8(3) . . ? C7C C8C C3C 118.3(3) . . ? C8C C9C C8C 122.7(4) . 3 ? C1D O1D Ag3 124.1(2) . . ? O1D C1D O1D 128.7(4) . 3 ? O1D C1D C2D 115.66(18) . . ? O1D C1D C2D 115.66(18) 3 . ? C3D C2D C3D 121.9(3) . 3 ? C3D C2D C1D 119.06(17) . . ? C3D C2D C1D 119.06(17) 3 . ? C2D C3D C4D 122.2(3) . . ? C2D C3D C8D 118.7(3) . . ? C4D C3D C8D 119.2(2) . . ? C5D C4D C3D 120.8(3) . . ? C4D C5D C6D 120.0(3) . . ? C7D C6D C5D 120.8(3) . . ? C6D C7D C8D 121.9(3) . . ? C9D C8D C7D 123.1(3) . . ? C9D C8D C3D 119.5(3) . . ? C7D C8D C3D 117.4(3) . . ? C8D C9D C8D 121.7(4) 3 . ? C41 O41 Ag3 115.5(2) . . ? 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 N22 H22N O2A 0.88 1.92 2.796(3) 176.3 8_655 N32 H32N O2B 0.88 1.94 2.815(3) 170.4 8_665 O41 H41 O1A 0.94 1.92 2.782(3) 150.9 . _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.487 _refine_diff_density_min -0.788 _refine_diff_density_rms 0.082 _iucr_refine_instructions_details ; TITL agaca in Pbcn CELL 0.71073 20.6935 18.2786 23.6859 90.000 90.000 90.000 ZERR 4.00 0.0008 0.0007 0.0010 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, 0.5-Y, 0.5+Z SYMM -X, Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O AG UNIT 416 312 32 56 24 TEMP -123.000 SIZE 0.12 0.15 0.23 omit -2 54 omit 1 1 0 L.S. 8 acta 55 htab eqiv $1 -x+1/2, y-1/2, z eqiv $2 -x+1/2, y+1/2, z htab N22 O2A_$1 htab N32 O2B_$2 htab O41 O1A bind ag3 o2b move 0 -1 0 WGHT 0.031400 6.846300 FVAR 0.02791 AG1 5 0.318014 1.374879 0.256413 11.00000 0.04238 0.02046 = 0.03622 -0.00622 0.00055 0.00163 N21 3 0.336689 1.276764 0.214306 11.00000 0.04436 0.02339 = 0.03842 -0.00817 0.00226 0.00040 C21 1 0.320600 1.209229 0.229007 11.00000 0.03888 0.02429 = 0.03565 -0.00346 -0.00139 0.00098 AFIX 43 H21 2 0.296481 1.196960 0.261795 11.00000 -1.20000 AFIX 0 N22 3 0.342829 1.160681 0.191557 11.00000 0.04340 0.02167 = 0.03854 -0.00445 -0.00388 0.00215 AFIX 43 H22n 2 0.337697 1.112933 0.193145 11.00000 -1.20000 AFIX 0 C22 1 0.374782 1.198139 0.150568 11.00000 0.05578 0.03316 = 0.04514 -0.01183 0.00988 -0.00016 AFIX 43 H22 2 0.395682 1.178256 0.118321 11.00000 -1.20000 AFIX 0 C23 1 0.370660 1.270079 0.165256 11.00000 0.05171 0.03120 = 0.04515 -0.00487 0.01030 -0.00603 AFIX 43 H23 2 0.388711 1.309559 0.144478 11.00000 -1.20000 AFIX 0 N31 3 0.308621 1.476146 0.296436 11.00000 0.03318 0.02181 = 0.03269 -0.00450 0.00011 -0.00027 C31 1 0.324438 1.541736 0.276441 11.00000 0.03810 0.02336 = 0.03198 -0.00232 0.00059 -0.00157 AFIX 43 H31 2 0.340668 1.550798 0.239581 11.00000 -1.20000 AFIX 0 N32 3 0.314258 1.592977 0.315538 11.00000 0.03690 0.01652 = 0.04026 -0.00188 -0.00361 -0.00248 AFIX 43 H32n 2 0.321198 1.640170 0.311391 11.00000 -1.20000 AFIX 0 C32 1 0.291272 1.559802 0.363011 11.00000 0.03794 0.02668 = 0.03871 -0.00623 0.00612 -0.00139 AFIX 43 H32 2 0.279980 1.582814 0.397594 11.00000 -1.20000 AFIX 0 C33 1 0.287761 1.487548 0.351017 11.00000 0.03762 0.02688 = 0.03499 -0.00341 0.00404 -0.00228 AFIX 43 H33 2 0.273241 1.450569 0.376184 11.00000 -1.20000 AFIX 0 AG2 5 0.172810 1.405812 0.265499 11.00000 0.03610 0.04365 = 0.03071 0.01719 -0.00198 -0.00765 O1A 4 0.193354 1.400524 0.165185 11.00000 0.04726 0.02161 = 0.03350 0.00584 0.00630 -0.00342 O2A 4 0.170890 1.509050 0.201312 11.00000 0.04603 0.02822 = 0.02327 0.00086 0.00653 -0.00075 C1A 1 0.185620 1.468337 0.160707 11.00000 0.02627 0.02802 = 0.02647 0.00283 0.00071 -0.00539 C2A 1 0.198120 1.503819 0.104190 11.00000 0.03392 0.01759 = 0.02150 -0.00180 0.00339 -0.00640 C3A 1 0.262613 1.510097 0.086452 11.00000 0.03253 0.02141 = 0.02238 -0.00265 0.00356 -0.00283 C4A 1 0.315622 1.482028 0.118309 11.00000 0.03957 0.02398 = 0.02541 0.00068 0.00222 -0.00334 AFIX 43 H4A 2 0.307515 1.457487 0.152947 11.00000 -1.20000 AFIX 0 C5A 1 0.377163 1.489708 0.100116 11.00000 0.03290 0.03295 = 0.03656 -0.00264 -0.00288 -0.00172 AFIX 43 H5A 2 0.411659 1.470563 0.122073 11.00000 -1.20000 AFIX 0 C6A 1 0.390704 1.525994 0.048673 11.00000 0.02992 0.04082 = 0.04305 0.00096 0.01184 -0.00525 AFIX 43 H6A 2 0.434124 1.530951 0.036222 11.00000 -1.20000 AFIX 0 C7A 1 0.341640 1.553787 0.017024 11.00000 0.03847 0.03944 = 0.03595 0.00571 0.01350 -0.00477 AFIX 43 H7A 2 0.351340 1.577807 -0.017520 11.00000 -1.20000 AFIX 0 C8A 1 0.275992 1.547629 0.034598 11.00000 0.03588 0.02411 = 0.02880 0.00131 0.00587 -0.00337 C9A 1 0.225783 1.577578 0.003408 11.00000 0.04166 0.02853 = 0.02653 0.00578 0.00637 -0.00359 AFIX 43 H9A 2 0.235281 1.602957 -0.030596 11.00000 -1.20000 AFIX 0 C10A 1 0.161632 1.571228 0.020902 11.00000 0.03832 0.02097 = 0.02463 -0.00014 0.00170 -0.00054 C11A 1 0.109809 1.602358 -0.010394 11.00000 0.04302 0.02687 = 0.03296 0.00549 -0.00084 0.00042 AFIX 43 H11A 2 0.118834 1.628337 -0.044226 11.00000 -1.20000 AFIX 0 C12A 1 0.047965 1.595621 0.007162 11.00000 0.03991 0.03564 = 0.04269 -0.00031 -0.00767 0.00582 AFIX 43 H12A 2 0.014037 1.617242 -0.014090 11.00000 -1.20000 AFIX 0 C13A 1 0.033591 1.556309 0.057287 11.00000 0.02833 0.04109 = 0.04494 0.00011 0.00286 -0.00100 AFIX 43 H13A 2 -0.010108 1.551026 0.068882 11.00000 -1.20000 AFIX 0 C14A 1 0.081088 1.526339 0.088701 11.00000 0.03311 0.03106 = 0.03138 0.00146 0.00480 -0.00343 AFIX 43 H14A 2 0.070344 1.500475 0.122200 11.00000 -1.20000 AFIX 0 C15A 1 0.147208 1.532884 0.072392 11.00000 0.03261 0.01971 = 0.02288 -0.00141 0.00234 -0.00073 O1B 4 0.193104 1.351590 0.347361 11.00000 0.05476 0.01993 = 0.02523 0.00499 -0.00365 -0.00575 O2B 4 0.179150 1.245747 0.301635 11.00000 0.04764 0.02386 = 0.02116 -0.00201 -0.00048 0.00187 C1B 1 0.186005 1.283269 0.345498 11.00000 0.02873 0.01924 = 0.02397 0.00307 0.00054 -0.00019 C2B 1 0.183083 1.244197 0.402068 11.00000 0.03916 0.01190 = 0.01893 -0.00201 0.00169 -0.00040 C3B 1 0.239406 1.232412 0.433787 11.00000 0.03598 0.01560 = 0.02204 -0.00209 -0.00055 -0.00053 C4B 1 0.301710 1.257863 0.417206 11.00000 0.03967 0.02025 = 0.02653 -0.00121 0.00362 -0.00223 AFIX 43 H4B 2 0.306100 1.285212 0.383316 11.00000 -1.20000 AFIX 0 C5B 1 0.354832 1.243738 0.448943 11.00000 0.03629 0.02925 = 0.03754 -0.00280 -0.00115 -0.00457 AFIX 43 H5B 2 0.395795 1.261287 0.436923 11.00000 -1.20000 AFIX 0 C6B 1 0.350107 1.203167 0.499785 11.00000 0.04070 0.03598 = 0.04407 -0.00003 -0.01259 -0.00343 AFIX 43 H6B 2 0.387763 1.193748 0.521546 11.00000 -1.20000 AFIX 0 C7B 1 0.292008 1.177814 0.517391 11.00000 0.04968 0.03301 = 0.02863 0.00576 -0.00741 -0.00284 AFIX 43 H7B 2 0.289488 1.150106 0.551253 11.00000 -1.20000 AFIX 0 C8B 1 0.234318 1.192026 0.485879 11.00000 0.04251 0.02162 = 0.02331 0.00207 -0.00413 -0.00264 C9B 1 0.173922 1.168230 0.504182 11.00000 0.04627 0.02732 = 0.02512 0.00726 0.00114 -0.00453 AFIX 43 H9B 2 0.170972 1.140808 0.538156 11.00000 -1.20000 AFIX 0 C10B 1 0.117902 1.183473 0.474154 11.00000 0.03837 0.02117 = 0.02489 0.00170 0.00366 -0.00168 C11B 1 0.055576 1.163129 0.494264 11.00000 0.04340 0.03266 = 0.03296 0.00532 0.00660 -0.00448 AFIX 43 H11B 2 0.051951 1.136763 0.528683 11.00000 -1.20000 AFIX 0 C12B 1 0.001462 1.180663 0.465251 11.00000 0.03709 0.03449 = 0.03976 -0.00145 0.00882 -0.00414 AFIX 43 H12B 2 -0.039632 1.167500 0.479967 11.00000 -1.20000 AFIX 0 C13B 1 0.005419 1.218552 0.413012 11.00000 0.03584 0.02968 = 0.03590 -0.00192 -0.00273 0.00098 AFIX 43 H13B 2 -0.032885 1.230590 0.392950 11.00000 -1.20000 AFIX 0 C14B 1 0.064049 1.237561 0.391763 11.00000 0.03831 0.02585 = 0.02518 0.00097 -0.00102 0.00058 AFIX 43 H14B 2 0.066178 1.262063 0.356440 11.00000 -1.20000 AFIX 0 C15B 1 0.122496 1.221594 0.421248 11.00000 0.03746 0.01530 = 0.02364 -0.00067 0.00193 0.00037 AG3 5 0.067640 1.249613 0.235556 11.00000 0.04062 0.01587 = 0.03666 -0.00050 0.00564 -0.00035 O1C 4 0.053155 1.366641 0.243457 11.00000 0.02946 0.01733 = 0.06481 -0.00543 0.00785 -0.00116 C1C 1 0.000000 1.397777 0.250000 10.50000 0.03223 0.01645 = 0.03626 0.00000 0.00706 0.00000 C2C 1 0.000000 1.479521 0.250000 10.50000 0.03663 0.01436 = 0.03963 0.00000 0.01336 0.00000 C3C 1 -0.038482 1.516766 0.210928 11.00000 0.03364 0.01978 = 0.04593 0.00469 0.01811 0.00141 C4C 1 -0.076951 1.480664 0.169125 11.00000 0.03764 0.02224 = 0.04568 0.00472 0.01172 0.00161 AFIX 43 H4C 2 -0.074141 1.429001 0.165497 11.00000 -1.20000 AFIX 0 C5C 1 -0.117297 1.518255 0.134566 11.00000 0.03709 0.04019 = 0.05094 0.00693 0.01470 0.00401 AFIX 43 H5C 2 -0.143489 1.492725 0.108167 11.00000 -1.20000 AFIX 0 C6C 1 -0.120434 1.596069 0.137822 11.00000 0.04808 0.03680 = 0.06000 0.01559 0.01159 0.01136 AFIX 43 H6C 2 -0.149738 1.622165 0.114421 11.00000 -1.20000 AFIX 0 C7C 1 -0.081916 1.632762 0.174033 11.00000 0.05308 0.02298 = 0.06439 0.01116 0.02014 0.00690 AFIX 43 H7C 2 -0.083077 1.684718 0.174303 11.00000 -1.20000 AFIX 0 C8C 1 -0.039529 1.595712 0.211895 11.00000 0.04353 0.01880 = 0.05138 0.00709 0.01879 0.00393 C9C 1 0.000000 1.632138 0.250000 10.50000 0.05116 0.01641 = 0.06289 0.00000 0.01908 0.00000 AFIX 43 H9C 2 0.000000 1.684111 0.250000 10.50000 -1.20000 AFIX 0 O1D 4 0.052482 1.132880 0.237943 11.00000 0.03391 0.01640 = 0.05120 0.00268 0.00498 -0.00132 C1D 1 0.000000 1.103365 0.250000 10.50000 0.03487 0.01920 = 0.01814 0.00000 -0.00471 0.00000 C2D 1 0.000000 1.020664 0.250000 10.50000 0.02202 0.01706 = 0.02810 0.00000 0.00019 0.00000 C3D 1 -0.018327 0.983408 0.200795 11.00000 0.02501 0.01784 = 0.02377 -0.00204 -0.00022 0.00007 C4D 1 -0.037334 1.021065 0.150555 11.00000 0.02804 0.02287 = 0.02655 0.00236 -0.00092 -0.00005 AFIX 43 H4D 2 -0.037726 1.073033 0.150066 11.00000 -1.20000 AFIX 0 C5D 1 -0.054734 0.983664 0.103790 11.00000 0.03023 0.03168 = 0.02700 0.00201 -0.00379 0.00278 AFIX 43 H5D 2 -0.067898 1.009305 0.070852 11.00000 -1.20000 AFIX 0 C6D 1 -0.053340 0.905775 0.103879 11.00000 0.03747 0.03055 = 0.02841 -0.00852 -0.00434 0.00285 AFIX 43 H6D 2 -0.065036 0.879769 0.070690 11.00000 -1.20000 AFIX 0 C7D 1 -0.035655 0.868547 0.150412 11.00000 0.03908 0.02052 = 0.03370 -0.00600 -0.00347 0.00379 AFIX 43 H7D 2 -0.035092 0.816598 0.149291 11.00000 -1.20000 AFIX 0 C8D 1 -0.017834 0.904672 0.201073 11.00000 0.02543 0.01878 = 0.02926 -0.00306 0.00060 0.00111 C9D 1 0.000000 0.867541 0.250000 10.50000 0.03591 0.01066 = 0.03411 0.00000 -0.00048 0.00000 AFIX 43 H9D 2 0.000000 0.815568 0.250000 10.50000 -1.20000 AFIX 0 O41 4 0.136261 1.263919 0.151082 11.00000 0.03786 0.03253 = 0.03891 -0.00519 0.00562 -0.00800 AFIX 1 H41 2 0.168300 1.300600 0.153400 11.00000 -1.20000 AFIX 0 C41 1 0.181002 1.204606 0.140335 11.00000 0.04595 0.06095 = 0.05942 0.00007 0.00290 0.01492 AFIX 137 H41A 2 0.203529 1.191852 0.175373 11.00000 -1.50000 H41B 2 0.212592 1.219935 0.111870 11.00000 -1.50000 H41C 2 0.157162 1.161896 0.126489 11.00000 -1.50000 HKLF 4 REM agaca in Pbcn REM R1 = 0.0316 for 7518 Fo > 4sig(Fo) and 0.0475 for all 9793 data REM 599 parameters refined using 0 restraints ; data_Complex_5(rjcap19a) _database_code_depnum_ccdc_archive 'CCDC 782888' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C106 H78 Ag6 N8 O12' _chemical_formula_weight 2302.98 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.7251(17) _cell_length_b 17.908(3) _cell_length_c 23.464(3) _cell_angle_alpha 111.403(2) _cell_angle_beta 90.095(2) _cell_angle_gamma 101.710(2) _cell_volume 4476.2(11) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8664 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 27.84 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2296 _exptl_absorpt_coefficient_mu 1.357 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5930 _exptl_absorpt_correction_T_max 0.9230 _exptl_absorpt_process_details 'SADABS v2008/1, Sheldrick, G.M., (2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 35083 _diffrn_reflns_av_R_equivalents 0.0421 _diffrn_reflns_av_sigmaI/netI 0.0591 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 25.00 _reflns_number_total 15686 _reflns_number_gt 11941 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; When the refinement for complex 5 had converged there remained a number of peaks in the electron density map at ca. 5 e\%A-3, and a second crystal showed the same effect. The relative geometry of these peaks is similar to the arrangement of silver ions in the main components, and it seems likely that these effects are due to a small twin contribution. However attempts to incorporate this did not improve the model. 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^)+(0.0927P)^2^+35.1311P] 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 15686 _refine_ls_number_parameters 1194 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0856 _refine_ls_R_factor_gt 0.0666 _refine_ls_wR_factor_ref 0.1882 _refine_ls_wR_factor_gt 0.1746 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _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 0.53199(5) 0.08542(3) 0.02683(3) 0.01904(15) Uani 1 1 d . . . Ag2 Ag 0.33660(6) -0.00337(4) 0.07686(3) 0.02740(17) Uani 1 1 d . . . O11A O 0.4960(5) 0.1822(4) 0.1181(3) 0.0350(15) Uani 1 1 d . . . O12A O 0.3125(5) 0.1221(3) 0.1250(3) 0.0272(13) Uani 1 1 d . . . C11A C 0.3984(7) 0.1819(5) 0.1386(4) 0.0253(18) Uani 1 1 d . . . C12A C 0.3844(7) 0.2622(5) 0.1885(4) 0.0256(18) Uani 1 1 d . . . C13A C 0.4588(7) 0.2966(5) 0.2434(4) 0.0241(17) Uani 1 1 d . . . C14A C 0.5468(8) 0.2595(6) 0.2552(4) 0.034(2) Uani 1 1 d . . . H14A H 0.5568 0.2091 0.2252 0.041 Uiso 1 1 calc R . . C15A C 0.6177(9) 0.2941(6) 0.3085(5) 0.042(2) Uani 1 1 d . . . H15A H 0.6758 0.2677 0.3156 0.050 Uiso 1 1 calc R . . C16A C 0.6042(9) 0.3690(6) 0.3527(5) 0.044(2) Uani 1 1 d . . . H16A H 0.6550 0.3934 0.3893 0.053 Uiso 1 1 calc R . . C17A C 0.5210(9) 0.4073(6) 0.3446(4) 0.041(2) Uani 1 1 d . . . H17A H 0.5130 0.4575 0.3755 0.050 Uiso 1 1 calc R . . C18A C 0.4445(8) 0.3717(5) 0.2888(4) 0.0306(19) Uani 1 1 d . . . C19A C 0.3597(8) 0.4106(5) 0.2789(4) 0.032(2) Uani 1 1 d . . . H19A H 0.3507 0.4605 0.3100 0.038 Uiso 1 1 calc R . . C20A C 0.2876(7) 0.3783(5) 0.2247(4) 0.032(2) Uani 1 1 d . . . C21A C 0.2017(9) 0.4196(6) 0.2134(5) 0.042(2) Uani 1 1 d . . . H21A H 0.1923 0.4695 0.2443 0.051 Uiso 1 1 calc R . . C22A C 0.1350(9) 0.3892(6) 0.1606(5) 0.044(2) Uani 1 1 d . . . H22A H 0.0809 0.4187 0.1539 0.053 Uiso 1 1 calc R . . C23A C 0.1434(9) 0.3148(6) 0.1149(5) 0.041(2) Uani 1 1 d . . . H23A H 0.0926 0.2928 0.0783 0.049 Uiso 1 1 calc R . . C24A C 0.2253(8) 0.2727(5) 0.1226(4) 0.032(2) Uani 1 1 d . . . H24A H 0.2324 0.2234 0.0904 0.039 Uiso 1 1 calc R . . C25A C 0.2986(7) 0.3019(5) 0.1777(4) 0.0283(19) Uani 1 1 d . . . O11B O 0.6478(5) 0.1951(3) 0.0039(2) 0.0257(12) Uani 1 1 d . . . O12B O 0.6614(5) 0.1156(3) -0.0935(2) 0.0243(12) Uani 1 1 d . . . C11B C 0.6509(6) 0.1820(5) -0.0526(4) 0.0227(17) Uani 1 1 d . . . C12B C 0.6405(7) 0.2506(5) -0.0740(4) 0.0211(16) Uani 1 1 d . . . C13B C 0.5554(7) 0.2361(5) -0.1213(4) 0.0219(17) Uani 1 1 d . . . C14B C 0.4715(7) 0.1595(5) -0.1474(4) 0.0241(17) Uani 1 1 d . . . H14B H 0.4740 0.1163 -0.1334 0.029 Uiso 1 1 calc R . . C15B C 0.3882(7) 0.1487(6) -0.1920(4) 0.033(2) Uani 1 1 d . . . H15B H 0.3331 0.0977 -0.2087 0.039 Uiso 1 1 calc R . . C16B C 0.3821(8) 0.2112(6) -0.2141(4) 0.035(2) Uani 1 1 d . . . H16B H 0.3244 0.2018 -0.2459 0.041 Uiso 1 1 calc R . . C17B C 0.4589(8) 0.2852(6) -0.1898(4) 0.035(2) Uani 1 1 d . . . H17B H 0.4536 0.3276 -0.2042 0.042 Uiso 1 1 calc R . . C18B C 0.5468(7) 0.2995(5) -0.1432(4) 0.0265(18) Uani 1 1 d . . . C19B C 0.6267(8) 0.3748(5) -0.1181(4) 0.0304(19) Uani 1 1 d . . . H19B H 0.6239 0.4161 -0.1341 0.037 Uiso 1 1 calc R . . C20B C 0.7100(8) 0.3913(5) -0.0705(4) 0.0285(18) Uani 1 1 d . . . C21B C 0.7873(8) 0.4698(5) -0.0432(4) 0.034(2) Uani 1 1 d . . . H21B H 0.7846 0.5108 -0.0596 0.041 Uiso 1 1 calc R . . C22B C 0.8640(9) 0.4875(6) 0.0050(4) 0.040(2) Uani 1 1 d . . . H22B H 0.9127 0.5408 0.0234 0.048 Uiso 1 1 calc R . . C23B C 0.8712(8) 0.4250(6) 0.0281(4) 0.040(2) Uani 1 1 d . . . H23B H 0.9253 0.4372 0.0621 0.048 Uiso 1 1 calc R . . C24B C 0.8028(7) 0.3489(5) 0.0025(4) 0.0272(18) Uani 1 1 d . . . H24B H 0.8121 0.3079 0.0178 0.033 Uiso 1 1 calc R . . C25B C 0.7173(7) 0.3286(5) -0.0465(4) 0.0220(16) Uani 1 1 d . . . O11C O 0.7012(5) 0.0571(3) 0.0519(3) 0.0303(13) Uani 1 1 d . . . O12C O 0.6232(5) -0.0741(4) 0.0344(3) 0.0316(14) Uani 1 1 d . . . C11C C 0.6986(7) -0.0091(5) 0.0583(3) 0.0205(16) Uani 1 1 d . . . C12C C 0.7945(6) -0.0122(5) 0.0997(4) 0.0208(16) Uani 1 1 d . . . C13C C 0.7883(6) 0.0201(5) 0.1628(4) 0.0214(16) Uani 1 1 d . . . C14C C 0.6972(7) 0.0598(5) 0.1909(4) 0.0252(18) Uani 1 1 d . . . H14C H 0.6389 0.0661 0.1658 0.030 Uiso 1 1 calc R . . C15C C 0.6930(7) 0.0888(6) 0.2530(4) 0.0303(19) Uani 1 1 d . . . H15C H 0.6328 0.1163 0.2705 0.036 Uiso 1 1 calc R . . C16C C 0.7764(8) 0.0790(6) 0.2923(4) 0.032(2) Uani 1 1 d . . . H16C H 0.7716 0.0989 0.3355 0.038 Uiso 1 1 calc R . . C17C C 0.8639(7) 0.0405(5) 0.2667(4) 0.0293(19) Uani 1 1 d . . . H17C H 0.9191 0.0332 0.2928 0.035 Uiso 1 1 calc R . . C18C C 0.8747(7) 0.0108(5) 0.2020(4) 0.0244(17) Uani 1 1 d . . . C19C C 0.9653(7) -0.0267(5) 0.1768(4) 0.0264(18) Uani 1 1 d . . . H19C H 1.0211 -0.0334 0.2029 0.032 Uiso 1 1 calc R . . C20C C 0.9753(6) -0.0543(5) 0.1140(4) 0.0247(17) Uani 1 1 d . . . C21C C 1.0697(7) -0.0912(6) 0.0871(4) 0.031(2) Uani 1 1 d . . . H21C H 1.1281 -0.0962 0.1128 0.037 Uiso 1 1 calc R . . C22C C 1.0770(7) -0.1193(5) 0.0248(4) 0.031(2) Uani 1 1 d . . . H22C H 1.1406 -0.1432 0.0080 0.038 Uiso 1 1 calc R . . C23C C 0.9905(7) -0.1133(5) -0.0149(4) 0.0293(19) Uani 1 1 d . . . H23C H 0.9970 -0.1325 -0.0580 0.035 Uiso 1 1 calc R . . C24C C 0.8977(7) -0.0798(5) 0.0090(4) 0.0262(18) Uani 1 1 d . . . H24C H 0.8393 -0.0772 -0.0179 0.031 Uiso 1 1 calc R . . C25C C 0.8872(6) -0.0491(5) 0.0728(4) 0.0226(17) Uani 1 1 d . . . Ag3 Ag 1.03135(5) 0.08562(3) 0.52251(3) 0.01965(15) Uani 1 1 d . . . Ag4 Ag 0.84345(6) -0.00043(4) 0.42012(3) 0.02866(17) Uani 1 1 d . . . O11D O 1.1490(5) 0.1940(3) 0.6072(2) 0.0238(12) Uani 1 1 d . . . O12D O 1.1590(5) 0.1132(3) 0.6590(2) 0.0244(12) Uani 1 1 d . . . C11D C 1.1523(6) 0.1805(5) 0.6553(3) 0.0183(16) Uani 1 1 d . . . C12D C 1.1470(6) 0.2502(5) 0.7155(3) 0.0191(16) Uani 1 1 d . . . C13D C 1.2307(7) 0.3248(5) 0.7326(3) 0.0219(16) Uani 1 1 d . . . C14D C 1.3246(7) 0.3396(5) 0.6958(4) 0.0275(18) Uani 1 1 d . . . H14D H 1.3292 0.2985 0.6570 0.033 Uiso 1 1 calc R . . C15D C 1.4060(9) 0.4103(6) 0.7153(4) 0.039(2) Uani 1 1 d . . . H15D H 1.4658 0.4188 0.6897 0.046 Uiso 1 1 calc R . . C16D C 1.4039(9) 0.4732(6) 0.7742(5) 0.045(2) Uani 1 1 d . . . H16D H 1.4629 0.5224 0.7879 0.054 Uiso 1 1 calc R . . C17D C 1.3161(8) 0.4618(5) 0.8106(4) 0.039(2) Uani 1 1 d . . . H17D H 1.3142 0.5036 0.8495 0.047 Uiso 1 1 calc R . . C18D C 1.2283(7) 0.3886(5) 0.7911(4) 0.0273(18) Uani 1 1 d . . . C19D C 1.1379(7) 0.3768(5) 0.8276(4) 0.0307(19) Uani 1 1 d . . . H19D H 1.1342 0.4200 0.8654 0.037 Uiso 1 1 calc R . . C20D C 1.0532(7) 0.3045(5) 0.8108(4) 0.0264(18) Uani 1 1 d . . . C21D C 0.9614(8) 0.2943(5) 0.8492(4) 0.0306(19) Uani 1 1 d . . . H21D H 0.9576 0.3375 0.8871 0.037 Uiso 1 1 calc R . . C22D C 0.8801(8) 0.2229(6) 0.8314(4) 0.034(2) Uani 1 1 d . . . H23D H 0.8197 0.2168 0.8574 0.041 Uiso 1 1 calc R . . C23D C 0.8824(7) 0.1573(5) 0.7755(4) 0.0298(19) Uani 1 1 d . . . H23X H 0.8243 0.1079 0.7643 0.036 Uiso 1 1 calc R . . C24D C 0.9682(7) 0.1651(5) 0.7376(4) 0.0251(17) Uani 1 1 d . . . H24D H 0.9687 0.1210 0.6998 0.030 Uiso 1 1 calc R . . C25D C 1.0581(6) 0.2391(5) 0.7539(4) 0.0201(16) Uani 1 1 d . . . O11E O 0.8763(5) 0.0719(4) 0.5752(3) 0.0385(16) Uani 1 1 d . . . O12E O 0.8034(5) -0.0601(4) 0.5216(3) 0.0365(15) Uani 1 1 d . . . C11E C 0.8027(6) 0.0053(5) 0.5635(3) 0.0188(16) Uani 1 1 d . . . C12E C 0.7055(6) 0.0072(5) 0.6055(3) 0.0189(16) Uani 1 1 d . . . C13E C 0.6117(6) 0.0426(5) 0.5999(4) 0.0225(17) Uani 1 1 d . . . C14E C 0.6018(7) 0.0755(5) 0.5530(4) 0.0249(17) Uani 1 1 d . . . H14E H 0.6606 0.0745 0.5251 0.030 Uiso 1 1 calc R . . C15E C 0.5080(7) 0.1083(5) 0.5484(4) 0.0294(19) Uani 1 1 d . . . H14X H 0.5020 0.1295 0.5171 0.035 Uiso 1 1 calc R . . C16E C 0.4197(7) 0.1108(5) 0.5899(4) 0.0298(19) Uani 1 1 d . . . H16E H 0.3547 0.1331 0.5858 0.036 Uiso 1 1 calc R . . C17E C 0.4273(7) 0.0810(5) 0.6364(4) 0.033(2) Uani 1 1 d . . . H18E H 0.3683 0.0839 0.6643 0.040 Uiso 1 1 calc R . . C18E C 0.5239(7) 0.0461(5) 0.6422(4) 0.0248(17) Uani 1 1 d . . . C19E C 0.5344(8) 0.0170(5) 0.6891(4) 0.0310(19) Uani 1 1 d . . . H19E H 0.4759 0.0209 0.7174 0.037 Uiso 1 1 calc R . . C20E C 0.6275(7) -0.0177(5) 0.6962(4) 0.0280(18) Uani 1 1 d . . . C21E C 0.6392(8) -0.0475(6) 0.7437(4) 0.035(2) Uani 1 1 d . . . H22E H 0.5832 -0.0425 0.7734 0.042 Uiso 1 1 calc R . . C22E C 0.7291(8) -0.0832(6) 0.7475(4) 0.035(2) Uani 1 1 d . . . H21E H 0.7350 -0.1030 0.7796 0.042 Uiso 1 1 calc R . . C23E C 0.8150(7) -0.0912(5) 0.7039(4) 0.0307(19) Uani 1 1 d . . . H23E H 0.8770 -0.1170 0.7067 0.037 Uiso 1 1 calc R . . C24E C 0.8079(7) -0.0618(5) 0.6580(4) 0.0265(18) Uani 1 1 d . . . H24E H 0.8660 -0.0668 0.6295 0.032 Uiso 1 1 calc R . . C25E C 0.7159(6) -0.0239(5) 0.6522(4) 0.0209(16) Uani 1 1 d . . . O11F O 0.9952(5) 0.1870(4) 0.4901(3) 0.0417(16) Uani 1 1 d . . . O12F O 0.8160(5) 0.1240(3) 0.4430(3) 0.0274(13) Uani 1 1 d . . . C11F C 0.8987(7) 0.1850(5) 0.4657(3) 0.0251(18) Uani 1 1 d . . . C12F C 0.8830(7) 0.2669(5) 0.4651(4) 0.0243(17) Uani 1 1 d . . . C13F C 0.7978(7) 0.3054(5) 0.4985(4) 0.0260(18) Uani 1 1 d . . . C14F C 0.7213(8) 0.2689(5) 0.5326(4) 0.0307(19) Uani 1 1 d . . . H14F H 0.7256 0.2160 0.5318 0.037 Uiso 1 1 calc R . . C15F C 0.6419(8) 0.3084(6) 0.5667(4) 0.033(2) Uani 1 1 d . . . H15F H 0.5935 0.2840 0.5905 0.040 Uiso 1 1 calc R . . C16F C 0.6316(8) 0.3865(6) 0.5666(4) 0.038(2) Uani 1 1 d . . . H16F H 0.5743 0.4129 0.5892 0.045 Uiso 1 1 calc R . . C17F C 0.7024(8) 0.4231(5) 0.5347(4) 0.035(2) Uani 1 1 d . . . H17F H 0.6963 0.4757 0.5359 0.042 Uiso 1 1 calc R . . C18F C 0.7870(8) 0.3828(5) 0.4990(4) 0.031(2) Uani 1 1 d . . . C19F C 0.8636(8) 0.4217(5) 0.4666(4) 0.033(2) Uani 1 1 d . . . H19F H 0.8582 0.4746 0.4682 0.039 Uiso 1 1 calc R . . C20F C 0.9454(8) 0.3838(5) 0.4328(4) 0.032(2) Uani 1 1 d . . . C21F C 1.0220(8) 0.4224(6) 0.3990(4) 0.038(2) Uani 1 1 d . . . H21F H 1.0143 0.4739 0.3985 0.045 Uiso 1 1 calc R . . C22F C 1.1056(9) 0.3854(7) 0.3675(5) 0.049(3) Uani 1 1 d . . . H22F H 1.1567 0.4122 0.3460 0.058 Uiso 1 1 calc R . . C23F C 1.1176(9) 0.3082(7) 0.3662(4) 0.043(2) Uani 1 1 d . . . H23F H 1.1758 0.2832 0.3434 0.052 Uiso 1 1 calc R . . C24F C 1.0468(8) 0.2689(6) 0.3974(4) 0.034(2) Uani 1 1 d . . . H24F H 1.0564 0.2170 0.3964 0.041 Uiso 1 1 calc R . . C25F C 0.9583(7) 0.3051(5) 0.4315(4) 0.0258(18) Uani 1 1 d . . . Ag5 Ag 0.60873(6) 0.31834(4) 0.09975(3) 0.03708(19) Uani 1 1 d . . . C1A C 0.7978(8) 0.2596(6) 0.1517(4) 0.039(2) Uani 1 1 d . . . H1A H 0.7789 0.2088 0.1176 0.047 Uiso 1 1 calc R . . N1A N 0.7505(7) 0.3223(5) 0.1588(4) 0.0402(19) Uani 1 1 d . . . C2A C 0.8019(10) 0.3833(7) 0.2143(5) 0.049(3) Uani 1 1 d . . . H2A H 0.7848 0.4362 0.2323 0.059 Uiso 1 1 calc R . . C3A C 0.8800(9) 0.3542(6) 0.2382(5) 0.048(3) Uani 1 1 d . . . H3A H 0.9282 0.3831 0.2755 0.058 Uiso 1 1 calc R . . N2A N 0.8768(7) 0.2763(5) 0.1989(4) 0.0388(19) Uani 1 1 d . . . C4A C 0.9496(10) 0.2217(7) 0.2063(6) 0.054(3) Uani 1 1 d . . . H4A1 H 0.9304 0.2097 0.2432 0.082 Uiso 1 1 calc R . . H4A2 H 1.0323 0.2489 0.2105 0.082 Uiso 1 1 calc R . . H4A3 H 0.9344 0.1703 0.1702 0.082 Uiso 1 1 calc R . . C1B C 0.3948(8) 0.2747(6) 0.0075(5) 0.037(2) Uani 1 1 d . . . H1B H 0.3823 0.2188 0.0033 0.044 Uiso 1 1 calc R . . N1B N 0.4770(7) 0.3352(5) 0.0463(4) 0.041(2) Uani 1 1 d . . . C2B C 0.4635(10) 0.4037(7) 0.0353(6) 0.053(3) Uani 1 1 d . . . H2B H 0.5101 0.4574 0.0556 0.064 Uiso 1 1 calc R . . C3B C 0.3767(11) 0.3846(7) -0.0075(6) 0.057(3) Uani 1 1 d . . . H3B H 0.3505 0.4208 -0.0230 0.068 Uiso 1 1 calc R . . N2B N 0.3332(7) 0.3024(5) -0.0244(4) 0.0387(19) Uani 1 1 d . . . C4B C 0.2341(11) 0.2533(8) -0.0697(5) 0.059(3) Uani 1 1 d . . . H4B1 H 0.2389 0.1954 -0.0853 0.088 Uiso 1 1 calc R . . H4B2 H 0.2364 0.2726 -0.1039 0.088 Uiso 1 1 calc R . . H4B3 H 0.1608 0.2592 -0.0503 0.088 Uiso 1 1 calc R . . Ag6 Ag 1.09942(6) 0.32242(4) 0.59376(4) 0.03891(19) Uani 1 1 d . . . C1C C 1.2814(8) 0.2673(6) 0.5023(5) 0.039(2) Uani 1 1 d . . . H1C H 1.2541 0.2130 0.5011 0.047 Uiso 1 1 calc R . . N1C N 1.2409(7) 0.3313(5) 0.5380(4) 0.0386(19) Uani 1 1 d . . . C2C C 1.3027(8) 0.3968(6) 0.5251(5) 0.039(2) Uani 1 1 d . . . H2C H 1.2929 0.4517 0.5429 0.047 Uiso 1 1 calc R . . C3C C 1.3782(9) 0.3710(6) 0.4836(5) 0.046(3) Uani 1 1 d . . . H3C H 1.4317 0.4040 0.4674 0.055 Uiso 1 1 calc R . . N2C N 1.3638(7) 0.2871(5) 0.4687(4) 0.0362(18) Uani 1 1 d . . . C4C C 1.4284(10) 0.2346(7) 0.4259(5) 0.052(3) Uani 1 1 d . . . H4C1 H 1.3943 0.2195 0.3840 0.079 Uiso 1 1 calc R . . H4C2 H 1.4248 0.1849 0.4348 0.079 Uiso 1 1 calc R . . H4C3 H 1.5101 0.2638 0.4298 0.079 Uiso 1 1 calc R . . C1D C 0.8802(8) 0.2718(6) 0.6524(4) 0.035(2) Uani 1 1 d . . . H2D H 0.8699 0.2181 0.6219 0.042 Uiso 1 1 calc R . . N1D N 0.9635(7) 0.3337(5) 0.6547(4) 0.0405(19) Uani 1 1 d . . . C2D C 0.9479(11) 0.4001(6) 0.7042(6) 0.063(3) Uani 1 1 d . . . H2X H 0.9946 0.4543 0.7168 0.075 Uiso 1 1 calc R . . C3D C 0.8542(10) 0.3753(6) 0.7320(5) 0.054(3) Uani 1 1 d . . . H3D H 0.8244 0.4084 0.7678 0.064 Uiso 1 1 calc R . . N2D N 0.8104(7) 0.2933(5) 0.6984(4) 0.0382(18) Uani 1 1 d . . . C4D C 0.7056(9) 0.2425(7) 0.7097(6) 0.053(3) Uani 1 1 d . . . H4D1 H 0.7048 0.1844 0.6868 0.079 Uiso 1 1 calc R . . H4D2 H 0.6361 0.2561 0.6961 0.079 Uiso 1 1 calc R . . H4D3 H 0.7056 0.2529 0.7537 0.079 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0176(3) 0.0203(3) 0.0201(3) 0.0071(2) 0.0008(2) 0.0068(2) Ag2 0.0309(3) 0.0212(3) 0.0317(4) 0.0094(3) 0.0085(3) 0.0101(3) O11A 0.028(3) 0.030(3) 0.034(3) -0.004(3) 0.007(3) 0.006(3) O12A 0.030(3) 0.019(3) 0.029(3) 0.006(2) 0.007(2) 0.005(2) C11A 0.030(5) 0.019(4) 0.027(4) 0.006(3) 0.005(4) 0.008(4) C12A 0.030(4) 0.021(4) 0.023(4) 0.007(3) 0.012(3) 0.003(3) C13A 0.024(4) 0.020(4) 0.025(4) 0.005(3) 0.015(3) 0.005(3) C14A 0.041(5) 0.027(5) 0.030(5) 0.005(4) 0.006(4) 0.010(4) C15A 0.043(6) 0.036(5) 0.041(6) 0.009(5) -0.004(5) 0.007(4) C16A 0.046(6) 0.037(6) 0.036(5) 0.003(4) -0.009(5) 0.003(5) C17A 0.050(6) 0.031(5) 0.024(5) -0.007(4) 0.001(4) 0.000(4) C18A 0.032(5) 0.024(4) 0.034(5) 0.010(4) 0.005(4) 0.004(4) C19A 0.036(5) 0.017(4) 0.033(5) -0.003(4) 0.007(4) 0.007(4) C20A 0.026(4) 0.025(5) 0.039(5) 0.008(4) 0.009(4) 0.004(4) C21A 0.041(6) 0.030(5) 0.052(6) 0.005(5) 0.010(5) 0.019(4) C22A 0.040(6) 0.037(6) 0.061(7) 0.020(5) 0.011(5) 0.018(5) C23A 0.051(6) 0.032(5) 0.045(6) 0.020(5) -0.008(5) 0.013(4) C24A 0.039(5) 0.026(5) 0.025(4) 0.003(4) 0.011(4) 0.009(4) C25A 0.032(5) 0.023(4) 0.031(5) 0.008(4) 0.012(4) 0.015(4) O11B 0.029(3) 0.027(3) 0.026(3) 0.014(3) 0.005(2) 0.007(2) O12B 0.025(3) 0.022(3) 0.027(3) 0.009(2) 0.003(2) 0.009(2) C11B 0.012(4) 0.024(4) 0.033(5) 0.011(4) 0.003(3) 0.003(3) C12B 0.019(4) 0.021(4) 0.024(4) 0.008(3) 0.005(3) 0.007(3) C13B 0.019(4) 0.030(4) 0.021(4) 0.011(3) 0.010(3) 0.013(3) C14B 0.026(4) 0.024(4) 0.024(4) 0.010(3) 0.000(3) 0.009(3) C15B 0.026(4) 0.036(5) 0.033(5) 0.011(4) -0.004(4) 0.003(4) C16B 0.032(5) 0.044(6) 0.033(5) 0.016(4) -0.001(4) 0.017(4) C17B 0.037(5) 0.040(5) 0.033(5) 0.016(4) 0.001(4) 0.017(4) C18B 0.032(5) 0.028(4) 0.024(4) 0.012(4) 0.007(3) 0.012(4) C19B 0.041(5) 0.023(4) 0.032(5) 0.015(4) 0.006(4) 0.010(4) C20B 0.035(5) 0.020(4) 0.030(5) 0.010(4) 0.002(4) 0.003(4) C21B 0.046(5) 0.020(4) 0.039(5) 0.016(4) 0.003(4) 0.005(4) C22B 0.042(5) 0.026(5) 0.041(6) 0.008(4) 0.006(4) -0.006(4) C23B 0.032(5) 0.045(6) 0.037(5) 0.015(5) -0.005(4) -0.005(4) C24B 0.021(4) 0.031(5) 0.027(4) 0.012(4) 0.001(3) 0.001(4) C25B 0.022(4) 0.022(4) 0.022(4) 0.006(3) 0.009(3) 0.008(3) O11C 0.025(3) 0.027(3) 0.040(3) 0.016(3) -0.011(3) 0.001(2) O12C 0.029(3) 0.028(3) 0.037(3) 0.013(3) -0.012(3) 0.005(3) C11C 0.019(4) 0.028(4) 0.015(4) 0.007(3) -0.004(3) 0.007(3) C12C 0.017(4) 0.027(4) 0.023(4) 0.014(3) -0.004(3) 0.003(3) C13C 0.012(4) 0.024(4) 0.030(4) 0.011(3) 0.003(3) 0.006(3) C14C 0.019(4) 0.033(5) 0.031(5) 0.020(4) -0.002(3) 0.005(3) C15C 0.025(4) 0.038(5) 0.027(5) 0.012(4) 0.001(4) 0.005(4) C16C 0.032(5) 0.039(5) 0.022(4) 0.011(4) 0.000(4) 0.001(4) C17C 0.023(4) 0.040(5) 0.028(4) 0.019(4) -0.003(3) -0.001(4) C18C 0.017(4) 0.026(4) 0.028(4) 0.009(4) -0.005(3) 0.001(3) C19C 0.019(4) 0.031(5) 0.028(4) 0.012(4) -0.005(3) 0.002(3) C20C 0.012(4) 0.030(4) 0.035(5) 0.015(4) 0.001(3) 0.005(3) C21C 0.016(4) 0.040(5) 0.038(5) 0.016(4) 0.000(4) 0.007(4) C22C 0.021(4) 0.034(5) 0.043(5) 0.017(4) 0.009(4) 0.012(4) C23C 0.028(4) 0.035(5) 0.021(4) 0.004(4) 0.008(3) 0.012(4) C24C 0.018(4) 0.034(5) 0.032(5) 0.016(4) -0.005(3) 0.008(3) C25C 0.014(4) 0.023(4) 0.030(4) 0.010(4) 0.001(3) 0.002(3) Ag3 0.0183(3) 0.0208(3) 0.0188(3) 0.0055(2) 0.0028(2) 0.0057(2) Ag4 0.0325(4) 0.0213(3) 0.0281(3) 0.0019(3) -0.0032(3) 0.0109(3) O11D 0.035(3) 0.021(3) 0.014(3) 0.005(2) -0.001(2) 0.005(2) O12D 0.028(3) 0.021(3) 0.021(3) 0.003(2) 0.001(2) 0.009(2) C11D 0.013(4) 0.020(4) 0.017(4) 0.002(3) 0.000(3) 0.000(3) C12D 0.022(4) 0.023(4) 0.015(4) 0.008(3) 0.001(3) 0.009(3) C13D 0.027(4) 0.018(4) 0.018(4) 0.003(3) -0.002(3) 0.009(3) C14D 0.029(4) 0.027(4) 0.023(4) 0.007(4) 0.006(3) 0.005(4) C15D 0.049(6) 0.036(5) 0.028(5) 0.016(4) 0.007(4) -0.005(4) C16D 0.043(6) 0.032(5) 0.048(6) 0.008(5) 0.008(5) -0.006(4) C17D 0.044(6) 0.021(5) 0.034(5) -0.005(4) 0.006(4) -0.004(4) C18D 0.032(5) 0.027(4) 0.025(4) 0.012(4) 0.002(4) 0.005(4) C19D 0.031(5) 0.026(4) 0.026(4) -0.003(4) 0.003(4) 0.009(4) C20D 0.030(4) 0.027(4) 0.024(4) 0.009(4) 0.003(3) 0.010(4) C21D 0.034(5) 0.029(5) 0.023(4) 0.001(4) 0.010(4) 0.011(4) C22D 0.028(5) 0.040(5) 0.033(5) 0.011(4) 0.013(4) 0.011(4) C23D 0.028(5) 0.033(5) 0.029(5) 0.012(4) 0.009(4) 0.007(4) C24D 0.030(4) 0.026(4) 0.020(4) 0.007(3) 0.005(3) 0.011(4) C25D 0.020(4) 0.017(4) 0.023(4) 0.005(3) 0.001(3) 0.008(3) O11E 0.032(3) 0.027(3) 0.045(4) 0.003(3) 0.021(3) 0.002(3) O12E 0.030(3) 0.027(3) 0.040(4) 0.000(3) 0.018(3) 0.001(3) C11E 0.016(4) 0.022(4) 0.018(4) 0.009(3) 0.006(3) 0.002(3) C12E 0.021(4) 0.019(4) 0.012(4) 0.002(3) 0.002(3) -0.001(3) C13E 0.014(4) 0.024(4) 0.023(4) 0.002(3) 0.003(3) 0.003(3) C14E 0.025(4) 0.024(4) 0.021(4) 0.004(3) 0.010(3) 0.005(3) C15E 0.032(5) 0.026(4) 0.034(5) 0.015(4) -0.006(4) 0.008(4) C16E 0.019(4) 0.030(5) 0.033(5) 0.004(4) 0.001(4) 0.005(3) C17E 0.023(4) 0.034(5) 0.040(5) 0.010(4) 0.005(4) 0.006(4) C18E 0.015(4) 0.023(4) 0.031(4) 0.005(4) 0.002(3) 0.002(3) C19E 0.028(5) 0.033(5) 0.027(5) 0.008(4) 0.008(4) 0.005(4) C20E 0.024(4) 0.037(5) 0.019(4) 0.009(4) 0.006(3) 0.002(4) C21E 0.030(5) 0.043(6) 0.031(5) 0.015(4) 0.005(4) 0.003(4) C22E 0.034(5) 0.036(5) 0.033(5) 0.016(4) -0.006(4) -0.002(4) C23E 0.026(4) 0.036(5) 0.030(5) 0.012(4) -0.003(4) 0.006(4) C24E 0.021(4) 0.030(5) 0.028(4) 0.010(4) 0.008(3) 0.006(3) C25E 0.017(4) 0.020(4) 0.024(4) 0.007(3) 0.001(3) 0.002(3) O11F 0.032(3) 0.035(4) 0.064(5) 0.027(3) -0.012(3) 0.005(3) O12F 0.031(3) 0.018(3) 0.030(3) 0.004(2) -0.005(3) 0.007(2) C11F 0.029(4) 0.033(5) 0.016(4) 0.009(4) 0.002(3) 0.013(4) C12F 0.026(4) 0.020(4) 0.025(4) 0.005(3) -0.004(3) 0.008(3) C13F 0.031(4) 0.018(4) 0.027(4) 0.007(3) -0.007(4) 0.004(3) C14F 0.038(5) 0.027(5) 0.030(5) 0.013(4) 0.003(4) 0.011(4) C15F 0.033(5) 0.038(5) 0.033(5) 0.014(4) 0.007(4) 0.014(4) C16F 0.039(5) 0.039(5) 0.036(5) 0.011(4) 0.011(4) 0.018(4) C17F 0.042(5) 0.019(4) 0.039(5) 0.002(4) -0.001(4) 0.014(4) C18F 0.030(5) 0.025(4) 0.037(5) 0.011(4) -0.007(4) 0.003(4) C19F 0.038(5) 0.023(4) 0.040(5) 0.015(4) -0.009(4) 0.008(4) C20F 0.031(5) 0.027(5) 0.036(5) 0.013(4) -0.010(4) -0.002(4) C21F 0.045(6) 0.036(5) 0.033(5) 0.020(4) -0.008(4) 0.000(4) C22F 0.043(6) 0.048(6) 0.045(6) 0.018(5) 0.004(5) -0.009(5) C23F 0.038(5) 0.055(7) 0.033(5) 0.018(5) -0.001(4) 0.001(5) C24F 0.031(5) 0.042(5) 0.035(5) 0.020(4) 0.004(4) 0.007(4) C25F 0.023(4) 0.027(4) 0.026(4) 0.010(4) -0.004(3) 0.003(3) Ag5 0.0345(4) 0.0294(4) 0.0402(4) 0.0054(3) 0.0042(3) 0.0056(3) C1A 0.041(6) 0.037(5) 0.035(5) 0.010(4) 0.008(4) 0.005(4) N1A 0.041(5) 0.033(4) 0.037(5) 0.005(4) -0.001(4) 0.001(4) C2A 0.049(6) 0.043(6) 0.046(6) 0.009(5) -0.002(5) 0.002(5) C3A 0.046(6) 0.043(6) 0.042(6) 0.007(5) -0.011(5) -0.004(5) N2A 0.037(4) 0.033(4) 0.045(5) 0.018(4) 0.001(4) -0.001(3) C4A 0.044(6) 0.053(7) 0.069(8) 0.030(6) 0.001(6) 0.003(5) C1B 0.037(5) 0.033(5) 0.048(6) 0.021(5) 0.012(4) 0.014(4) N1B 0.040(5) 0.035(5) 0.052(5) 0.016(4) 0.022(4) 0.018(4) C2B 0.056(7) 0.031(6) 0.079(8) 0.025(6) 0.007(6) 0.013(5) C3B 0.061(7) 0.044(6) 0.087(9) 0.037(6) 0.030(7) 0.032(6) N2B 0.041(5) 0.047(5) 0.043(5) 0.026(4) 0.017(4) 0.025(4) C4B 0.066(8) 0.071(8) 0.049(7) 0.028(6) 0.011(6) 0.025(7) Ag6 0.0362(4) 0.0341(4) 0.0495(5) 0.0180(3) 0.0018(3) 0.0099(3) C1C 0.039(5) 0.027(5) 0.052(6) 0.018(5) 0.005(5) 0.003(4) N1C 0.035(4) 0.036(4) 0.046(5) 0.017(4) -0.004(4) 0.005(4) C2C 0.041(6) 0.031(5) 0.051(6) 0.021(5) 0.001(5) 0.009(4) C3C 0.035(5) 0.041(6) 0.067(7) 0.030(5) -0.002(5) 0.003(4) N2C 0.032(4) 0.035(4) 0.039(4) 0.012(4) 0.000(3) 0.003(3) C4C 0.049(6) 0.047(6) 0.046(6) 0.009(5) 0.002(5) -0.006(5) C1D 0.037(5) 0.031(5) 0.036(5) 0.007(4) 0.000(4) 0.015(4) N1D 0.037(5) 0.032(4) 0.051(5) 0.011(4) -0.002(4) 0.015(4) C2D 0.071(8) 0.021(5) 0.080(9) -0.003(5) 0.008(7) 0.013(5) C3D 0.058(7) 0.031(6) 0.063(7) 0.001(5) 0.020(6) 0.019(5) N2D 0.040(5) 0.032(4) 0.042(5) 0.008(4) 0.006(4) 0.016(4) C4D 0.030(5) 0.056(7) 0.065(7) 0.016(6) -0.001(5) 0.006(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 O12C 2.246(5) 2_655 ? Ag1 O11C 2.272(5) . ? Ag1 O11A 2.316(6) . ? Ag1 O11B 2.384(5) . ? Ag1 Ag1 2.7860(12) 2_655 ? Ag1 Ag2 2.9623(9) 2_655 ? Ag1 Ag2 3.0079(9) . ? Ag2 O12B 2.188(5) 2_655 ? Ag2 O12A 2.193(5) . ? Ag2 Ag1 2.9623(9) 2_655 ? O11A C11A 1.242(10) . ? O11A Ag5 2.708(6) . ? O12A C11A 1.255(10) . ? C11A C12A 1.528(11) . ? C12A C13A 1.413(12) . ? C12A C25A 1.415(12) . ? C13A C14A 1.413(12) . ? C13A C18A 1.421(11) . ? C14A C15A 1.364(13) . ? C15A C16A 1.404(14) . ? C16A C17A 1.350(14) . ? C17A C18A 1.442(13) . ? C18A C19A 1.388(12) . ? C19A C20A 1.388(13) . ? C20A C25A 1.441(12) . ? C20A C21A 1.441(13) . ? C21A C22A 1.333(14) . ? C22A C23A 1.395(14) . ? C23A C24A 1.383(13) . ? C24A C25A 1.415(12) . ? O11B C11B 1.262(10) . ? O11B Ag5 2.632(6) . ? O12B C11B 1.256(10) . ? O12B Ag2 2.188(5) 2_655 ? C11B C12B 1.511(11) . ? C12B C13B 1.407(11) . ? C12B C25B 1.417(11) . ? C13B C18B 1.425(11) . ? C13B C14B 1.436(11) . ? C14B C15B 1.364(11) . ? C15B C16B 1.409(13) . ? C16B C17B 1.362(13) . ? C17B C18B 1.417(12) . ? C18B C19B 1.395(12) . ? C19B C20B 1.388(12) . ? C20B C21B 1.426(12) . ? C20B C25B 1.444(11) . ? C21B C22B 1.344(13) . ? C22B C23B 1.427(14) . ? C23B C24B 1.349(12) . ? C24B C25B 1.415(11) . ? O11C C11C 1.242(9) . ? O12C C11C 1.248(9) . ? O12C Ag1 2.246(5) 2_655 ? C11C C12C 1.508(10) . ? C12C C13C 1.387(11) . ? C12C C25C 1.416(11) . ? C13C C14C 1.432(11) . ? C13C C18C 1.440(11) . ? C14C C15C 1.361(12) . ? C15C C16C 1.423(12) . ? C16C C17C 1.369(13) . ? C17C C18C 1.431(12) . ? C18C C19C 1.389(12) . ? C19C C20C 1.385(12) . ? C20C C21C 1.434(11) . ? C20C C25C 1.452(11) . ? C21C C22C 1.369(12) . ? C22C C23C 1.423(12) . ? C23C C24C 1.372(11) . ? C24C C25C 1.409(12) . ? Ag3 O11E 2.222(6) . ? Ag3 O12E 2.248(6) 2_756 ? Ag3 O11F 2.319(6) . ? Ag3 O11D 2.389(5) . ? Ag3 Ag3 2.7889(12) 2_756 ? Ag3 Ag4 2.9489(9) 2_756 ? Ag3 Ag4 2.9838(9) . ? Ag4 O12D 2.183(5) 2_756 ? Ag4 O12F 2.185(5) . ? Ag4 Ag3 2.9488(9) 2_756 ? O11D C11D 1.241(9) . ? O11D Ag6 2.607(5) . ? O12D C11D 1.257(9) . ? O12D Ag4 2.183(5) 2_756 ? C11D C12D 1.517(10) . ? C12D C25D 1.408(11) . ? C12D C13D 1.409(11) . ? C13D C18D 1.435(11) . ? C13D C14D 1.442(11) . ? C14D C15D 1.345(12) . ? C15D C16D 1.433(13) . ? C16D C17D 1.369(14) . ? C17D C18D 1.414(12) . ? C18D C19D 1.394(12) . ? C19D C20D 1.386(12) . ? C20D C25D 1.430(11) . ? C20D C21D 1.431(12) . ? C21D C22D 1.353(13) . ? C22D C23D 1.411(12) . ? C23D C24D 1.363(11) . ? C24D C25D 1.440(11) . ? O11E C11E 1.259(9) . ? O12E C11E 1.225(10) . ? O12E Ag3 2.248(6) 2_756 ? C11E C12E 1.507(10) . ? C12E C13E 1.404(11) . ? C12E C25E 1.413(11) . ? C13E C18E 1.426(11) . ? C13E C14E 1.441(11) . ? C14E C15E 1.368(11) . ? C15E C16E 1.418(12) . ? C16E C17E 1.387(13) . ? C17E C18E 1.429(12) . ? C18E C19E 1.394(12) . ? C19E C20E 1.399(12) . ? C20E C21E 1.418(12) . ? C20E C25E 1.457(11) . ? C21E C22E 1.357(13) . ? C22E C23E 1.427(13) . ? C23E C24E 1.369(12) . ? C24E C25E 1.416(11) . ? O11F C11F 1.254(10) . ? O11F Ag6 2.788(7) . ? O12F C11F 1.250(10) . ? C11F C12F 1.521(11) . ? C12F C13F 1.406(12) . ? C12F C25F 1.419(12) . ? C13F C18F 1.411(11) . ? C13F C14F 1.422(12) . ? C14F C15F 1.366(12) . ? C15F C16F 1.429(13) . ? C16F C17F 1.348(13) . ? C17F C18F 1.436(13) . ? C18F C19F 1.417(13) . ? C19F C20F 1.372(13) . ? C20F C21F 1.437(13) . ? C20F C25F 1.438(12) . ? C21F C22F 1.361(15) . ? C22F C23F 1.408(15) . ? C23F C24F 1.365(13) . ? C24F C25F 1.426(12) . ? Ag5 N1B 2.124(9) . ? Ag5 N1A 2.136(8) . ? C1A N1A 1.309(13) . ? C1A N2A 1.349(12) . ? N1A C2A 1.394(13) . ? C2A C3A 1.351(15) . ? C3A N2A 1.356(13) . ? N2A C4A 1.474(13) . ? C1B N2B 1.319(12) . ? C1B N1B 1.337(13) . ? N1B C2B 1.380(13) . ? C2B C3B 1.327(17) . ? C3B N2B 1.362(14) . ? N2B C4B 1.468(14) . ? Ag6 N1C 2.131(8) . ? Ag6 N1D 2.134(8) . ? C1C N2C 1.323(12) . ? C1C N1C 1.326(12) . ? N1C C2C 1.382(12) . ? C2C C3C 1.336(14) . ? C3C N2C 1.387(12) . ? N2C C4C 1.437(13) . ? C1D N1D 1.304(12) . ? C1D N2D 1.346(12) . ? N1D C2D 1.370(13) . ? C2D C3D 1.360(17) . ? C3D N2D 1.374(13) . ? N2D C4D 1.459(13) . ? 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 O12C Ag1 O11C 156.3(2) 2_655 . ? O12C Ag1 O11A 100.7(2) 2_655 . ? O11C Ag1 O11A 103.0(2) . . ? O12C Ag1 O11B 93.4(2) 2_655 . ? O11C Ag1 O11B 87.79(19) . . ? O11A Ag1 O11B 88.2(2) . . ? O12C Ag1 Ag1 81.46(15) 2_655 2_655 ? O11C Ag1 Ag1 81.76(15) . 2_655 ? O11A Ag1 Ag1 134.15(16) . 2_655 ? O11B Ag1 Ag1 137.61(14) . 2_655 ? O12C Ag1 Ag2 93.83(16) 2_655 2_655 ? O11C Ag1 Ag2 63.59(16) . 2_655 ? O11A Ag1 Ag2 158.83(15) . 2_655 ? O11B Ag1 Ag2 75.51(13) . 2_655 ? Ag1 Ag1 Ag2 63.02(2) 2_655 2_655 ? O12C Ag1 Ag2 78.27(16) 2_655 . ? O11C Ag1 Ag2 107.78(15) . . ? O11A Ag1 Ag2 74.14(15) . . ? O11B Ag1 Ag2 158.52(13) . . ? Ag1 Ag1 Ag2 61.36(2) 2_655 . ? Ag2 Ag1 Ag2 124.37(2) 2_655 . ? O12B Ag2 O12A 140.4(2) 2_655 . ? O12B Ag2 Ag1 80.25(14) 2_655 2_655 ? O12A Ag2 Ag1 136.02(15) . 2_655 ? O12B Ag2 Ag1 124.89(14) 2_655 . ? O12A Ag2 Ag1 81.74(14) . . ? Ag1 Ag2 Ag1 55.63(2) 2_655 . ? C11A O11A Ag1 124.0(5) . . ? C11A O11A Ag5 118.4(5) . . ? Ag1 O11A Ag5 97.8(2) . . ? C11A O12A Ag2 120.0(5) . . ? O11A C11A O12A 127.3(7) . . ? O11A C11A C12A 115.9(7) . . ? O12A C11A C12A 116.7(7) . . ? C13A C12A C25A 121.4(7) . . ? C13A C12A C11A 119.8(7) . . ? C25A C12A C11A 118.8(7) . . ? C12A C13A C14A 122.9(7) . . ? C12A C13A C18A 118.7(8) . . ? C14A C13A C18A 118.4(8) . . ? C15A C14A C13A 121.7(8) . . ? C14A C15A C16A 119.5(9) . . ? C17A C16A C15A 121.8(9) . . ? C16A C17A C18A 119.7(9) . . ? C19A C18A C13A 120.4(8) . . ? C19A C18A C17A 120.8(8) . . ? C13A C18A C17A 118.8(8) . . ? C18A C19A C20A 121.5(8) . . ? C19A C20A C25A 119.9(8) . . ? C19A C20A C21A 121.8(8) . . ? C25A C20A C21A 118.3(8) . . ? C22A C21A C20A 121.4(9) . . ? C21A C22A C23A 121.1(9) . . ? C24A C23A C22A 120.3(9) . . ? C23A C24A C25A 121.2(8) . . ? C12A C25A C24A 124.1(8) . . ? C12A C25A C20A 118.1(8) . . ? C24A C25A C20A 117.7(8) . . ? C11B O11B Ag1 114.8(5) . . ? C11B O11B Ag5 133.7(5) . . ? Ag1 O11B Ag5 98.20(19) . . ? C11B O12B Ag2 124.0(5) . 2_655 ? O12B C11B O11B 125.3(7) . . ? O12B C11B C12B 116.3(7) . . ? O11B C11B C12B 118.5(7) . . ? C13B C12B C25B 120.6(7) . . ? C13B C12B C11B 119.7(7) . . ? C25B C12B C11B 119.7(7) . . ? C12B C13B C18B 120.3(7) . . ? C12B C13B C14B 122.0(7) . . ? C18B C13B C14B 117.7(7) . . ? C15B C14B C13B 120.2(7) . . ? C14B C15B C16B 121.6(8) . . ? C17B C16B C15B 119.9(8) . . ? C16B C17B C18B 120.6(8) . . ? C19B C18B C17B 121.3(8) . . ? C19B C18B C13B 118.7(8) . . ? C17B C18B C13B 120.0(8) . . ? C20B C19B C18B 122.2(8) . . ? C19B C20B C21B 121.7(8) . . ? C19B C20B C25B 119.7(7) . . ? C21B C20B C25B 118.6(8) . . ? C22B C21B C20B 121.9(8) . . ? C21B C22B C23B 119.1(8) . . ? C24B C23B C22B 121.2(9) . . ? C23B C24B C25B 121.6(8) . . ? C24B C25B C12B 124.2(7) . . ? C24B C25B C20B 117.5(7) . . ? C12B C25B C20B 118.4(7) . . ? C11C O11C Ag1 119.4(5) . . ? C11C O12C Ag1 123.0(5) . 2_655 ? O11C C11C O12C 126.6(7) . . ? O11C C11C C12C 117.7(7) . . ? O12C C11C C12C 115.6(7) . . ? C13C C12C C25C 122.1(7) . . ? C13C C12C C11C 119.0(7) . . ? C25C C12C C11C 118.9(7) . . ? C12C C13C C14C 122.9(7) . . ? C12C C13C C18C 118.8(7) . . ? C14C C13C C18C 118.3(7) . . ? C15C C14C C13C 120.9(7) . . ? C14C C15C C16C 121.6(8) . . ? C17C C16C C15C 118.8(8) . . ? C16C C17C C18C 122.1(8) . . ? C19C C18C C17C 121.5(7) . . ? C19C C18C C13C 120.2(7) . . ? C17C C18C C13C 118.3(7) . . ? C20C C19C C18C 120.8(7) . . ? C19C C20C C21C 121.9(7) . . ? C19C C20C C25C 120.5(7) . . ? C21C C20C C25C 117.6(7) . . ? C22C C21C C20C 121.0(8) . . ? C21C C22C C23C 120.9(8) . . ? C24C C23C C22C 119.9(8) . . ? C23C C24C C25C 121.3(7) . . ? C24C C25C C12C 123.2(7) . . ? C24C C25C C20C 119.4(7) . . ? C12C C25C C20C 117.3(7) . . ? O11E Ag3 O12E 158.7(2) . 2_756 ? O11E Ag3 O11F 99.5(2) . . ? O12E Ag3 O11F 101.7(2) 2_756 . ? O11E Ag3 O11D 94.7(2) . . ? O12E Ag3 O11D 88.4(2) 2_756 . ? O11F Ag3 O11D 86.8(2) . . ? O11E Ag3 Ag3 81.64(16) . 2_756 ? O12E Ag3 Ag3 81.96(15) 2_756 2_756 ? O11F Ag3 Ag3 135.33(17) . 2_756 ? O11D Ag3 Ag3 137.87(13) . 2_756 ? O11E Ag3 Ag4 92.74(18) . 2_756 ? O12E Ag3 Ag4 67.54(18) 2_756 2_756 ? O11F Ag3 Ag4 159.45(16) . 2_756 ? O11D Ag3 Ag4 75.78(13) . 2_756 ? Ag3 Ag3 Ag4 62.59(2) 2_756 2_756 ? O11E Ag3 Ag4 79.45(18) . . ? O12E Ag3 Ag4 104.29(17) 2_756 . ? O11F Ag3 Ag4 74.89(16) . . ? O11D Ag3 Ag4 159.39(13) . . ? Ag3 Ag3 Ag4 61.33(2) 2_756 . ? Ag4 Ag3 Ag4 123.92(2) 2_756 . ? O12D Ag4 O12F 140.9(2) 2_756 . ? O12D Ag4 Ag3 80.22(14) 2_756 2_756 ? O12F Ag4 Ag3 136.96(15) . 2_756 ? O12D Ag4 Ag3 126.81(14) 2_756 . ? O12F Ag4 Ag3 82.41(14) . . ? Ag3 Ag4 Ag3 56.08(2) 2_756 . ? C11D O11D Ag3 115.0(5) . . ? C11D O11D Ag6 127.2(5) . . ? Ag3 O11D Ag6 100.93(18) . . ? C11D O12D Ag4 124.2(5) . 2_756 ? O11D C11D O12D 125.7(7) . . ? O11D C11D C12D 118.1(7) . . ? O12D C11D C12D 116.2(6) . . ? C25D C12D C13D 120.8(7) . . ? C25D C12D C11D 119.2(7) . . ? C13D C12D C11D 120.0(7) . . ? C12D C13D C18D 119.3(7) . . ? C12D C13D C14D 123.5(7) . . ? C18D C13D C14D 117.1(7) . . ? C15D C14D C13D 121.5(8) . . ? C14D C15D C16D 121.1(9) . . ? C17D C16D C15D 119.4(9) . . ? C16D C17D C18D 120.9(8) . . ? C19D C18D C17D 121.3(8) . . ? C19D C18D C13D 118.6(8) . . ? C17D C18D C13D 120.0(8) . . ? C20D C19D C18D 122.7(8) . . ? C19D C20D C25D 119.0(7) . . ? C19D C20D C21D 121.3(8) . . ? C25D C20D C21D 119.6(8) . . ? C22D C21D C20D 119.8(8) . . ? C21D C22D C23D 121.9(8) . . ? C24D C23D C22D 119.8(8) . . ? C23D C24D C25D 121.2(8) . . ? C12D C25D C20D 119.4(7) . . ? C12D C25D C24D 123.0(7) . . ? C20D C25D C24D 117.6(7) . . ? C11E O11E Ag3 123.7(5) . . ? C11E O12E Ag3 121.2(5) . 2_756 ? O12E C11E O11E 126.1(7) . . ? O12E C11E C12E 117.7(7) . . ? O11E C11E C12E 116.2(7) . . ? C13E C12E C25E 122.0(7) . . ? C13E C12E C11E 120.5(7) . . ? C25E C12E C11E 117.4(7) . . ? C12E C13E C18E 118.8(7) . . ? C12E C13E C14E 122.1(7) . . ? C18E C13E C14E 119.2(7) . . ? C15E C14E C13E 120.3(7) . . ? C14E C15E C16E 120.6(8) . . ? C17E C16E C15E 120.7(8) . . ? C16E C17E C18E 120.0(8) . . ? C19E C18E C13E 119.8(7) . . ? C19E C18E C17E 121.1(8) . . ? C13E C18E C17E 119.1(8) . . ? C18E C19E C20E 122.6(8) . . ? C19E C20E C21E 123.2(8) . . ? C19E C20E C25E 118.1(7) . . ? C21E C20E C25E 118.7(8) . . ? C22E C21E C20E 121.0(8) . . ? C21E C22E C23E 120.9(8) . . ? C24E C23E C22E 119.8(8) . . ? C23E C24E C25E 121.5(8) . . ? C12E C25E C24E 123.2(7) . . ? C12E C25E C20E 118.7(7) . . ? C24E C25E C20E 118.0(7) . . ? C11F O11F Ag3 124.1(6) . . ? C11F O11F Ag6 120.1(5) . . ? Ag3 O11F Ag6 97.6(2) . . ? C11F O12F Ag4 120.6(5) . . ? O12F C11F O11F 127.2(8) . . ? O12F C11F C12F 117.9(7) . . ? O11F C11F C12F 114.9(7) . . ? C13F C12F C25F 120.5(7) . . ? C13F C12F C11F 120.7(7) . . ? C25F C12F C11F 118.8(7) . . ? C12F C13F C18F 119.9(8) . . ? C12F C13F C14F 121.8(7) . . ? C18F C13F C14F 118.3(8) . . ? C15F C14F C13F 121.1(8) . . ? C14F C15F C16F 120.0(8) . . ? C17F C16F C15F 120.6(8) . . ? C16F C17F C18F 120.2(8) . . ? C13F C18F C19F 119.7(8) . . ? C13F C18F C17F 119.8(8) . . ? C19F C18F C17F 120.5(8) . . ? C20F C19F C18F 120.8(8) . . ? C19F C20F C21F 121.1(8) . . ? C19F C20F C25F 120.6(8) . . ? C21F C20F C25F 118.3(8) . . ? C22F C21F C20F 120.4(9) . . ? C21F C22F C23F 121.0(9) . . ? C24F C23F C22F 120.9(10) . . ? C23F C24F C25F 120.4(9) . . ? C12F C25F C24F 122.6(8) . . ? C12F C25F C20F 118.4(8) . . ? C24F C25F C20F 119.0(8) . . ? N1B Ag5 N1A 170.8(3) . . ? N1B Ag5 O11B 90.4(2) . . ? N1A Ag5 O11B 96.1(2) . . ? N1B Ag5 O11A 100.9(3) . . ? N1A Ag5 O11A 87.1(3) . . ? O11B Ag5 O11A 75.53(17) . . ? N1A C1A N2A 111.3(9) . . ? C1A N1A C2A 105.8(9) . . ? C1A N1A Ag5 123.7(7) . . ? C2A N1A Ag5 130.0(7) . . ? C3A C2A N1A 108.4(10) . . ? C2A C3A N2A 107.3(9) . . ? C1A N2A C3A 107.2(8) . . ? C1A N2A C4A 127.0(9) . . ? C3A N2A C4A 125.8(9) . . ? N2B C1B N1B 111.4(9) . . ? C1B N1B C2B 103.5(9) . . ? C1B N1B Ag5 124.9(6) . . ? C2B N1B Ag5 131.0(8) . . ? C3B C2B N1B 111.1(10) . . ? C2B C3B N2B 105.7(9) . . ? C1B N2B C3B 108.2(9) . . ? C1B N2B C4B 126.0(9) . . ? C3B N2B C4B 125.8(9) . . ? N1C Ag6 N1D 171.2(3) . . ? N1C Ag6 O11D 91.8(2) . . ? N1D Ag6 O11D 95.4(2) . . ? N1C Ag6 O11F 84.1(3) . . ? N1D Ag6 O11F 102.8(3) . . ? O11D Ag6 O11F 73.58(17) . . ? N2C C1C N1C 113.0(8) . . ? C1C N1C C2C 104.4(8) . . ? C1C N1C Ag6 123.9(6) . . ? C2C N1C Ag6 131.4(7) . . ? C3C C2C N1C 109.7(9) . . ? C2C C3C N2C 107.1(9) . . ? C1C N2C C3C 105.8(8) . . ? C1C N2C C4C 128.5(8) . . ? C3C N2C C4C 125.7(9) . . ? N1D C1D N2D 111.8(8) . . ? C1D N1D C2D 106.7(9) . . ? C1D N1D Ag6 123.1(6) . . ? C2D N1D Ag6 130.0(8) . . ? C3D C2D N1D 108.3(10) . . ? C2D C3D N2D 107.2(9) . . ? C1D N2D C3D 106.0(8) . . ? C1D N2D C4D 128.0(9) . . ? C3D N2D C4D 125.9(9) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 4.988 _refine_diff_density_min -1.066 _refine_diff_density_rms 0.183 _iucr_refine_instructions_details ; TITL RJCAP19a in P-1 #2 CELL 0.71073 11.7251 17.9084 23.4643 111.403 90.095 101.71 ZERR 2 0.0017 0.0026 0.0034 0.002 0.002 0.002 LATT 1 SFAC C H N O Ag UNIT 212 156 16 24 12 omit -2 50 omit 0 1 0 omit 0 0 1 omit 0 -1 1 TEMP -123 ACTA L.S. 8 SIZE 0.06 0.32 0.43 bind ag5 o11a bind ag5 o11b bind ag6 o11d bind ag6 o11f rem twin -.997 -.004 -.002 -.547 -1.00 .554 -1.996 .002 .996 rem basf .05 WGHT 0.092700 35.131096 FVAR 0.16042 0.03958 AG1 5 0.531994 0.085417 0.026831 11.00000 0.01756 0.02027 = 0.02014 0.00713 0.00084 0.00675 AG2 5 0.336600 -0.003368 0.076863 11.00000 0.03093 0.02119 = 0.03174 0.00943 0.00853 0.01010 O11A 4 0.496046 0.182240 0.118133 11.00000 0.02757 0.02970 = 0.03405 -0.00358 0.00672 0.00572 O12A 4 0.312482 0.122099 0.124995 11.00000 0.02953 0.01949 = 0.02940 0.00574 0.00726 0.00489 C11A 1 0.398422 0.181855 0.138636 11.00000 0.02974 0.01862 = 0.02678 0.00614 0.00527 0.00817 C12A 1 0.384358 0.262227 0.188520 11.00000 0.03000 0.02121 = 0.02327 0.00721 0.01213 0.00262 C13A 1 0.458767 0.296633 0.243358 11.00000 0.02353 0.02029 = 0.02532 0.00489 0.01515 0.00481 C14A 1 0.546769 0.259481 0.255173 11.00000 0.04147 0.02704 = 0.03045 0.00488 0.00593 0.00957 AFIX 43 H14A 2 0.556800 0.209086 0.225232 11.00000 -1.20000 AFIX 0 C15A 1 0.617685 0.294096 0.308451 11.00000 0.04327 0.03609 = 0.04124 0.00884 -0.00384 0.00741 AFIX 43 H15A 2 0.675754 0.267729 0.315593 11.00000 -1.20000 AFIX 0 C16A 1 0.604205 0.369012 0.352671 11.00000 0.04620 0.03692 = 0.03605 0.00262 -0.00932 0.00257 AFIX 43 H16A 2 0.655007 0.393417 0.389285 11.00000 -1.20000 AFIX 0 C17A 1 0.521026 0.407323 0.344589 11.00000 0.04979 0.03086 = 0.02391 -0.00736 0.00123 -0.00046 AFIX 43 H17A 2 0.512970 0.457529 0.375520 11.00000 -1.20000 AFIX 0 C18A 1 0.444465 0.371697 0.288797 11.00000 0.03164 0.02371 = 0.03432 0.00968 0.00467 0.00361 C19A 1 0.359683 0.410636 0.278939 11.00000 0.03615 0.01713 = 0.03309 -0.00254 0.00695 0.00679 AFIX 43 H19A 2 0.350744 0.460505 0.309977 11.00000 -1.20000 AFIX 0 C20A 1 0.287649 0.378316 0.224720 11.00000 0.02627 0.02542 = 0.03919 0.00769 0.00924 0.00447 C21A 1 0.201675 0.419576 0.213424 11.00000 0.04117 0.03015 = 0.05186 0.00494 0.00965 0.01884 AFIX 43 H21A 2 0.192322 0.469471 0.244279 11.00000 -1.20000 AFIX 0 C22A 1 0.135031 0.389176 0.160586 11.00000 0.03993 0.03689 = 0.06138 0.02017 0.01050 0.01818 AFIX 43 H22A 2 0.080913 0.418684 0.153918 11.00000 -1.20000 AFIX 0 C23A 1 0.143392 0.314761 0.114907 11.00000 0.05138 0.03201 = 0.04491 0.01985 -0.00819 0.01266 AFIX 43 H23A 2 0.092634 0.292848 0.078330 11.00000 -1.20000 AFIX 0 C24A 1 0.225262 0.272723 0.122626 11.00000 0.03946 0.02631 = 0.02527 0.00257 0.01056 0.00892 AFIX 43 H24A 2 0.232419 0.223391 0.090378 11.00000 -1.20000 AFIX 0 C25A 1 0.298556 0.301882 0.177700 11.00000 0.03229 0.02313 = 0.03135 0.00762 0.01229 0.01457 O11B 4 0.647781 0.195103 0.003917 11.00000 0.02854 0.02667 = 0.02618 0.01438 0.00479 0.00707 O12B 4 0.661403 0.115633 -0.093541 11.00000 0.02478 0.02215 = 0.02724 0.00854 0.00279 0.00888 C11B 1 0.650882 0.182006 -0.052608 11.00000 0.01166 0.02396 = 0.03268 0.01139 0.00292 0.00297 C12B 1 0.640493 0.250554 -0.073971 11.00000 0.01913 0.02148 = 0.02351 0.00791 0.00534 0.00702 C13B 1 0.555383 0.236137 -0.121311 11.00000 0.01930 0.03011 = 0.02148 0.01149 0.00975 0.01330 C14B 1 0.471511 0.159544 -0.147356 11.00000 0.02645 0.02418 = 0.02411 0.01011 0.00040 0.00875 AFIX 43 H14B 2 0.473998 0.116271 -0.133418 11.00000 -1.20000 AFIX 0 C15B 1 0.388246 0.148663 -0.192049 11.00000 0.02566 0.03607 = 0.03299 0.01088 -0.00383 0.00306 AFIX 43 H15B 2 0.333128 0.097707 -0.208667 11.00000 -1.20000 AFIX 0 C16B 1 0.382052 0.211190 -0.214145 11.00000 0.03235 0.04357 = 0.03304 0.01574 -0.00134 0.01700 AFIX 43 H16B 2 0.324396 0.201772 -0.245948 11.00000 -1.20000 AFIX 0 C17B 1 0.458928 0.285196 -0.189807 11.00000 0.03676 0.03968 = 0.03291 0.01553 0.00077 0.01672 AFIX 43 H17B 2 0.453608 0.327611 -0.204240 11.00000 -1.20000 AFIX 0 C18B 1 0.546770 0.299511 -0.143156 11.00000 0.03207 0.02792 = 0.02386 0.01181 0.00669 0.01203 C19B 1 0.626657 0.374753 -0.118067 11.00000 0.04116 0.02310 = 0.03227 0.01507 0.00632 0.00957 AFIX 43 H19B 2 0.623918 0.416075 -0.134086 11.00000 -1.20000 AFIX 0 C20B 1 0.709994 0.391272 -0.070498 11.00000 0.03483 0.02011 = 0.02993 0.01034 0.00246 0.00276 C21B 1 0.787326 0.469782 -0.043228 11.00000 0.04621 0.02049 = 0.03860 0.01554 0.00316 0.00539 AFIX 43 H21B 2 0.784574 0.510778 -0.059582 11.00000 -1.20000 AFIX 0 C22B 1 0.864018 0.487475 0.004952 11.00000 0.04201 0.02567 = 0.04137 0.00817 0.00599 -0.00639 AFIX 43 H22B 2 0.912727 0.540844 0.023354 11.00000 -1.20000 AFIX 0 C23B 1 0.871246 0.424962 0.028075 11.00000 0.03238 0.04542 = 0.03664 0.01542 -0.00476 -0.00456 AFIX 43 H23B 2 0.925305 0.437174 0.062127 11.00000 -1.20000 AFIX 0 C24B 1 0.802785 0.348877 0.002500 11.00000 0.02130 0.03147 = 0.02748 0.01209 0.00115 0.00068 AFIX 43 H24B 2 0.812148 0.307928 0.017769 11.00000 -1.20000 AFIX 0 C25B 1 0.717338 0.328563 -0.046530 11.00000 0.02171 0.02201 = 0.02201 0.00627 0.00934 0.00807 O11C 4 0.701202 0.057073 0.051881 11.00000 0.02476 0.02690 = 0.03999 0.01567 -0.01125 0.00145 O12C 4 0.623217 -0.074144 0.034384 11.00000 0.02933 0.02823 = 0.03742 0.01332 -0.01206 0.00513 C11C 1 0.698608 -0.009060 0.058314 11.00000 0.01865 0.02763 = 0.01537 0.00742 -0.00380 0.00662 C12C 1 0.794541 -0.012189 0.099725 11.00000 0.01675 0.02652 = 0.02277 0.01415 -0.00420 0.00313 C13C 1 0.788277 0.020075 0.162826 11.00000 0.01151 0.02380 = 0.03012 0.01051 0.00256 0.00560 C14C 1 0.697184 0.059833 0.190884 11.00000 0.01870 0.03300 = 0.03109 0.02049 -0.00193 0.00531 AFIX 43 H14C 2 0.638902 0.066072 0.165835 11.00000 -1.20000 AFIX 0 C15C 1 0.692976 0.088811 0.252975 11.00000 0.02469 0.03812 = 0.02706 0.01212 0.00132 0.00499 AFIX 43 H15C 2 0.632804 0.116255 0.270490 11.00000 -1.20000 AFIX 0 C16C 1 0.776443 0.079024 0.292292 11.00000 0.03207 0.03861 = 0.02225 0.01139 0.00009 0.00131 AFIX 43 H16C 2 0.771591 0.098879 0.335492 11.00000 -1.20000 AFIX 0 C17C 1 0.863886 0.040468 0.266738 11.00000 0.02276 0.03955 = 0.02756 0.01888 -0.00251 -0.00113 AFIX 43 H17C 2 0.919114 0.033192 0.292837 11.00000 -1.20000 AFIX 0 C18C 1 0.874694 0.010799 0.201972 11.00000 0.01671 0.02572 = 0.02802 0.00858 -0.00511 0.00116 C19C 1 0.965297 -0.026670 0.176772 11.00000 0.01919 0.03102 = 0.02811 0.01199 -0.00515 0.00182 AFIX 43 H19C 2 1.021077 -0.033402 0.202891 11.00000 -1.20000 AFIX 0 C20C 1 0.975283 -0.054332 0.114018 11.00000 0.01215 0.03011 = 0.03450 0.01504 0.00095 0.00496 C21C 1 1.069698 -0.091210 0.087064 11.00000 0.01631 0.03994 = 0.03786 0.01613 0.00024 0.00659 AFIX 43 H21C 2 1.128052 -0.096198 0.112763 11.00000 -1.20000 AFIX 0 C22C 1 1.076976 -0.119346 0.024814 11.00000 0.02118 0.03431 = 0.04346 0.01717 0.00904 0.01152 AFIX 43 H22C 2 1.140602 -0.143196 0.007952 11.00000 -1.20000 AFIX 0 C23C 1 0.990492 -0.113328 -0.014945 11.00000 0.02824 0.03511 = 0.02078 0.00363 0.00782 0.01164 AFIX 43 H23C 2 0.997010 -0.132492 -0.058010 11.00000 -1.20000 AFIX 0 C24C 1 0.897671 -0.079793 0.009038 11.00000 0.01770 0.03357 = 0.03216 0.01647 -0.00530 0.00835 AFIX 43 H24C 2 0.839305 -0.077210 -0.017892 11.00000 -1.20000 AFIX 0 C25C 1 0.887237 -0.049106 0.072846 11.00000 0.01382 0.02287 = 0.03045 0.01026 0.00091 0.00176 AG3 5 1.031346 0.085619 0.522515 11.00000 0.01829 0.02083 = 0.01882 0.00548 0.00283 0.00569 AG4 5 0.843446 -0.000429 0.420124 11.00000 0.03246 0.02132 = 0.02815 0.00193 -0.00320 0.01086 O11D 4 1.148978 0.194009 0.607184 11.00000 0.03464 0.02060 = 0.01417 0.00467 -0.00057 0.00500 O12D 4 1.158965 0.113157 0.659033 11.00000 0.02783 0.02149 = 0.02142 0.00324 0.00052 0.00883 C11D 1 1.152266 0.180465 0.655349 11.00000 0.01269 0.02007 = 0.01658 0.00202 -0.00033 0.00049 C12D 1 1.146956 0.250201 0.715523 11.00000 0.02173 0.02338 = 0.01512 0.00827 0.00132 0.00924 C13D 1 1.230665 0.324835 0.732564 11.00000 0.02722 0.01834 = 0.01817 0.00276 -0.00155 0.00855 C14D 1 1.324634 0.339607 0.695831 11.00000 0.02891 0.02746 = 0.02341 0.00715 0.00638 0.00493 AFIX 43 H14D 2 1.329192 0.298471 0.656983 11.00000 -1.20000 AFIX 0 C15D 1 1.405995 0.410336 0.715340 11.00000 0.04870 0.03636 = 0.02765 0.01569 0.00651 -0.00515 AFIX 43 H15D 2 1.465813 0.418758 0.689661 11.00000 -1.20000 AFIX 0 C16D 1 1.403909 0.473194 0.774232 11.00000 0.04291 0.03157 = 0.04758 0.00774 0.00809 -0.00563 AFIX 43 H16D 2 1.462912 0.522355 0.787917 11.00000 -1.20000 AFIX 0 C17D 1 1.316101 0.461768 0.810614 11.00000 0.04400 0.02134 = 0.03394 -0.00540 0.00645 -0.00414 AFIX 43 H17D 2 1.314152 0.503592 0.849507 11.00000 -1.20000 AFIX 0 C18D 1 1.228301 0.388602 0.791108 11.00000 0.03180 0.02746 = 0.02457 0.01243 0.00204 0.00540 C19D 1 1.137889 0.376767 0.827564 11.00000 0.03112 0.02586 = 0.02563 -0.00266 0.00350 0.00881 AFIX 43 H19D 2 1.134199 0.419988 0.865441 11.00000 -1.20000 AFIX 0 C20D 1 1.053183 0.304500 0.810780 11.00000 0.02995 0.02708 = 0.02368 0.00944 0.00335 0.00965 C21D 1 0.961443 0.294295 0.849199 11.00000 0.03411 0.02869 = 0.02313 0.00059 0.00963 0.01103 AFIX 43 H21D 2 0.957626 0.337490 0.887070 11.00000 -1.20000 AFIX 0 C22D 1 0.880118 0.222939 0.831439 11.00000 0.02829 0.04047 = 0.03251 0.01117 0.01303 0.01097 AFIX 43 H23D 2 0.819722 0.216835 0.857381 11.00000 -1.20000 AFIX 0 C23D 1 0.882426 0.157348 0.775517 11.00000 0.02814 0.03274 = 0.02932 0.01220 0.00927 0.00685 AFIX 43 H23x 2 0.824333 0.107872 0.764290 11.00000 -1.20000 AFIX 0 C24D 1 0.968240 0.165145 0.737624 11.00000 0.02974 0.02605 = 0.02001 0.00660 0.00519 0.01105 AFIX 43 H24D 2 0.968729 0.120979 0.699812 11.00000 -1.20000 AFIX 0 C25D 1 1.058122 0.239068 0.753852 11.00000 0.01952 0.01724 = 0.02329 0.00505 0.00085 0.00842 O11E 4 0.876304 0.071932 0.575154 11.00000 0.03238 0.02709 = 0.04490 0.00272 0.02090 0.00203 O12E 4 0.803405 -0.060073 0.521587 11.00000 0.02967 0.02746 = 0.03952 0.00037 0.01794 0.00091 C11E 1 0.802726 0.005307 0.563480 11.00000 0.01601 0.02222 = 0.01834 0.00911 0.00557 0.00168 C12E 1 0.705492 0.007227 0.605536 11.00000 0.02057 0.01875 = 0.01218 0.00239 0.00225 -0.00096 C13E 1 0.611683 0.042564 0.599909 11.00000 0.01423 0.02420 = 0.02300 0.00240 0.00340 0.00327 C14E 1 0.601756 0.075502 0.552980 11.00000 0.02495 0.02439 = 0.02138 0.00409 0.01005 0.00476 AFIX 43 H14E 2 0.660607 0.074474 0.525094 11.00000 -1.20000 AFIX 0 C15E 1 0.508005 0.108253 0.548374 11.00000 0.03213 0.02636 = 0.03365 0.01493 -0.00572 0.00821 AFIX 43 H14x 2 0.501983 0.129481 0.517096 11.00000 -1.20000 AFIX 0 C16E 1 0.419727 0.110803 0.589861 11.00000 0.01906 0.03031 = 0.03304 0.00396 0.00140 0.00474 AFIX 43 H16E 2 0.354667 0.133130 0.585776 11.00000 -1.20000 AFIX 0 C17E 1 0.427335 0.081048 0.636352 11.00000 0.02261 0.03355 = 0.04030 0.00987 0.00510 0.00641 AFIX 43 H18E 2 0.368324 0.083889 0.664289 11.00000 -1.20000 AFIX 0 C18E 1 0.523905 0.046134 0.642220 11.00000 0.01533 0.02285 = 0.03095 0.00502 0.00246 0.00200 C19E 1 0.534395 0.017004 0.689140 11.00000 0.02798 0.03349 = 0.02742 0.00761 0.00799 0.00453 AFIX 43 H19E 2 0.475944 0.020889 0.717436 11.00000 -1.20000 AFIX 0 C20E 1 0.627507 -0.017704 0.696223 11.00000 0.02420 0.03742 = 0.01925 0.00915 0.00602 0.00232 C21E 1 0.639174 -0.047528 0.743744 11.00000 0.02970 0.04343 = 0.03134 0.01491 0.00476 0.00348 AFIX 43 H22E 2 0.583200 -0.042483 0.773390 11.00000 -1.20000 AFIX 0 C22E 1 0.729117 -0.083164 0.747483 11.00000 0.03419 0.03599 = 0.03329 0.01627 -0.00555 -0.00211 AFIX 43 H21E 2 0.734999 -0.103014 0.779556 11.00000 -1.20000 AFIX 0 C23E 1 0.814988 -0.091220 0.703880 11.00000 0.02602 0.03579 = 0.02963 0.01199 -0.00271 0.00593 AFIX 43 H23E 2 0.876958 -0.116964 0.706657 11.00000 -1.20000 AFIX 0 C24E 1 0.807869 -0.061771 0.658043 11.00000 0.02100 0.02992 = 0.02837 0.01050 0.00848 0.00603 AFIX 43 H24E 2 0.865952 -0.066842 0.629511 11.00000 -1.20000 AFIX 0 C25E 1 0.715942 -0.023929 0.652175 11.00000 0.01715 0.02012 = 0.02367 0.00709 0.00150 0.00214 O11F 4 0.995180 0.187044 0.490076 11.00000 0.03228 0.03538 = 0.06367 0.02702 -0.01236 0.00501 O12F 4 0.815960 0.123954 0.442984 11.00000 0.03070 0.01789 = 0.02974 0.00352 -0.00528 0.00694 C11F 1 0.898748 0.184981 0.465699 11.00000 0.02890 0.03289 = 0.01616 0.00890 0.00154 0.01293 C12F 1 0.883020 0.266923 0.465053 11.00000 0.02632 0.02048 = 0.02470 0.00517 -0.00416 0.00833 C13F 1 0.797771 0.305427 0.498495 11.00000 0.03124 0.01814 = 0.02658 0.00657 -0.00739 0.00419 C14F 1 0.721319 0.268872 0.532645 11.00000 0.03813 0.02707 = 0.03026 0.01257 0.00282 0.01081 AFIX 43 H14F 2 0.725567 0.216047 0.531751 11.00000 -1.20000 AFIX 0 C15F 1 0.641862 0.308418 0.566720 11.00000 0.03271 0.03845 = 0.03263 0.01376 0.00654 0.01440 AFIX 43 H15F 2 0.593458 0.284003 0.590485 11.00000 -1.20000 AFIX 0 C16F 1 0.631559 0.386516 0.566614 11.00000 0.03926 0.03924 = 0.03622 0.01130 0.01062 0.01818 AFIX 43 H16F 2 0.574272 0.412891 0.589205 11.00000 -1.20000 AFIX 0 C17F 1 0.702404 0.423102 0.534743 11.00000 0.04179 0.01911 = 0.03898 0.00206 -0.00106 0.01396 AFIX 43 H17F 2 0.696307 0.475732 0.535924 11.00000 -1.20000 AFIX 0 C18F 1 0.787040 0.382761 0.499022 11.00000 0.03030 0.02475 = 0.03726 0.01056 -0.00685 0.00333 C19F 1 0.863585 0.421693 0.466563 11.00000 0.03794 0.02308 = 0.04027 0.01472 -0.00884 0.00783 AFIX 43 H19F 2 0.858197 0.474647 0.468202 11.00000 -1.20000 AFIX 0 C20F 1 0.945415 0.383811 0.432784 11.00000 0.03137 0.02692 = 0.03618 0.01313 -0.01032 -0.00223 C21F 1 1.022029 0.422351 0.398951 11.00000 0.04544 0.03613 = 0.03332 0.02013 -0.00775 -0.00035 AFIX 43 H21F 2 1.014272 0.473938 0.398537 11.00000 -1.20000 AFIX 0 C22F 1 1.105650 0.385440 0.367488 11.00000 0.04344 0.04841 = 0.04508 0.01758 0.00411 -0.00915 AFIX 43 H22F 2 1.156725 0.412200 0.346027 11.00000 -1.20000 AFIX 0 C23F 1 1.117643 0.308250 0.366247 11.00000 0.03806 0.05524 = 0.03347 0.01788 -0.00070 0.00123 AFIX 43 H23F 2 1.175803 0.283242 0.343425 11.00000 -1.20000 AFIX 0 C24F 1 1.046778 0.268852 0.397416 11.00000 0.03120 0.04203 = 0.03462 0.01965 0.00375 0.00746 AFIX 43 H24F 2 1.056447 0.216982 0.396376 11.00000 -1.20000 AFIX 0 C25F 1 0.958317 0.305075 0.431532 11.00000 0.02286 0.02733 = 0.02631 0.01017 -0.00442 0.00322 AG5 5 0.608727 0.318337 0.099749 11.00000 0.03449 0.02935 = 0.04017 0.00538 0.00418 0.00556 C1A 1 0.797829 0.259557 0.151694 11.00000 0.04129 0.03688 = 0.03547 0.01006 0.00784 0.00485 AFIX 43 H1A 2 0.778926 0.208781 0.117606 11.00000 -1.20000 AFIX 0 N1A 3 0.750522 0.322308 0.158826 11.00000 0.04062 0.03291 = 0.03729 0.00540 -0.00114 0.00095 C2A 1 0.801874 0.383267 0.214339 11.00000 0.04922 0.04251 = 0.04620 0.00877 -0.00244 0.00247 AFIX 43 H2A 2 0.784846 0.436224 0.232349 11.00000 -1.20000 AFIX 0 C3A 1 0.879974 0.354228 0.238172 11.00000 0.04555 0.04323 = 0.04187 0.00700 -0.01147 -0.00368 AFIX 43 H3A 2 0.928157 0.383083 0.275488 11.00000 -1.20000 AFIX 0 N2A 3 0.876835 0.276253 0.198949 11.00000 0.03697 0.03330 = 0.04484 0.01764 0.00077 -0.00062 C4A 1 0.949600 0.221702 0.206336 11.00000 0.04415 0.05290 = 0.06948 0.03049 0.00093 0.00308 AFIX 137 H4A1 2 0.930403 0.209655 0.243151 11.00000 -1.50000 H4A2 2 1.032330 0.248866 0.210548 11.00000 -1.50000 H4A3 2 0.934434 0.170324 0.170217 11.00000 -1.50000 AFIX 0 C1B 1 0.394793 0.274673 0.007464 11.00000 0.03667 0.03285 = 0.04821 0.02118 0.01233 0.01377 AFIX 43 H1B 2 0.382320 0.218775 0.003327 11.00000 -1.20000 AFIX 0 N1B 3 0.477026 0.335225 0.046275 11.00000 0.04025 0.03543 = 0.05188 0.01585 0.02190 0.01758 C2B 1 0.463464 0.403650 0.035258 11.00000 0.05579 0.03071 = 0.07871 0.02518 0.00664 0.01326 AFIX 43 H2B 2 0.510110 0.457358 0.055586 11.00000 -1.20000 AFIX 0 C3B 1 0.376731 0.384619 -0.007451 11.00000 0.06124 0.04361 = 0.08676 0.03728 0.03038 0.03242 AFIX 43 H3B 2 0.350469 0.420845 -0.023007 11.00000 -1.20000 AFIX 0 N2B 3 0.333173 0.302359 -0.024356 11.00000 0.04124 0.04718 = 0.04269 0.02593 0.01697 0.02506 C4B 1 0.234083 0.253302 -0.069726 11.00000 0.06600 0.07076 = 0.04875 0.02813 0.01096 0.02480 AFIX 137 H4B1 2 0.238891 0.195363 -0.085289 11.00000 -1.50000 H4B2 2 0.236427 0.272618 -0.103861 11.00000 -1.50000 H4B3 2 0.160765 0.259168 -0.050322 11.00000 -1.50000 AFIX 0 AG6 5 1.099420 0.322422 0.593760 11.00000 0.03619 0.03415 = 0.04949 0.01800 0.00185 0.00993 C1C 1 1.281447 0.267331 0.502346 11.00000 0.03906 0.02740 = 0.05223 0.01802 0.00516 0.00291 AFIX 43 H1C 2 1.254123 0.213002 0.501081 11.00000 -1.20000 AFIX 0 N1C 3 1.240944 0.331250 0.538035 11.00000 0.03522 0.03551 = 0.04583 0.01744 -0.00388 0.00523 C2C 1 1.302687 0.396765 0.525062 11.00000 0.04131 0.03058 = 0.05120 0.02093 0.00062 0.00912 AFIX 43 H2C 2 1.292909 0.451727 0.542920 11.00000 -1.20000 AFIX 0 C3C 1 1.378203 0.371049 0.483593 11.00000 0.03514 0.04129 = 0.06662 0.03002 -0.00239 0.00346 AFIX 43 H3C 2 1.431691 0.404048 0.467353 11.00000 -1.20000 AFIX 0 N2C 3 1.363842 0.287107 0.468701 11.00000 0.03152 0.03482 = 0.03903 0.01229 0.00049 0.00285 C4C 1 1.428397 0.234647 0.425916 11.00000 0.04918 0.04702 = 0.04645 0.00925 0.00237 -0.00624 AFIX 137 H4C1 2 1.394305 0.219465 0.384001 11.00000 -1.50000 H4C2 2 1.424829 0.184884 0.434821 11.00000 -1.50000 H4C3 2 1.510067 0.263826 0.429757 11.00000 -1.50000 AFIX 0 C1D 1 0.880178 0.271822 0.652383 11.00000 0.03680 0.03121 = 0.03562 0.00709 -0.00034 0.01527 AFIX 43 H2D 2 0.869932 0.218122 0.621850 11.00000 -1.20000 AFIX 0 N1D 3 0.963549 0.333656 0.654748 11.00000 0.03747 0.03230 = 0.05141 0.01113 -0.00164 0.01515 C2D 1 0.947942 0.400130 0.704158 11.00000 0.07065 0.02062 = 0.08020 -0.00260 0.00838 0.01283 AFIX 43 H2x 2 0.994633 0.454297 0.716823 11.00000 -1.20000 AFIX 0 C3D 1 0.854157 0.375274 0.731959 11.00000 0.05773 0.03112 = 0.06257 0.00120 0.02026 0.01939 AFIX 43 H3D 2 0.824442 0.408391 0.767844 11.00000 -1.20000 AFIX 0 N2D 3 0.810395 0.293261 0.698421 11.00000 0.03995 0.03201 = 0.04179 0.00843 0.00594 0.01579 C4D 1 0.705614 0.242499 0.709673 11.00000 0.03000 0.05620 = 0.06491 0.01551 -0.00121 0.00622 AFIX 137 H4D1 2 0.704770 0.184355 0.686786 11.00000 -1.50000 H4D2 2 0.636135 0.256093 0.696110 11.00000 -1.50000 H4D3 2 0.705553 0.252949 0.753683 11.00000 -1.50000 HKLF 4 REM RJCAP19a in P-1 #2 REM R1 = 0.0666 for 11941 Fo > 4sig(Fo) and 0.0856 for all 15686 data REM 1194 parameters refined using 0 restraints END ; data_Complex_6(rjc56a) _database_code_depnum_ccdc_archive 'CCDC 782889' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C118 H102 Ag6 N8 O12' _chemical_formula_weight 2471.30 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.6333(7) _cell_length_b 19.3853(8) _cell_length_c 30.4753(13) _cell_angle_alpha 96.0190(10) _cell_angle_beta 95.8310(10) _cell_angle_gamma 90.2370(10) _cell_volume 10305.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9839 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 26.13 _exptl_crystal_description block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.593 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4976 _exptl_absorpt_coefficient_mu 1.185 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3430 _exptl_absorpt_correction_T_max 0.4311 _exptl_absorpt_process_details 'SADABS v2007/2, Sheldrick, G.M., (2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 89958 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_sigmaI/netI 0.0610 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 0.68 _diffrn_reflns_theta_max 26.00 _reflns_number_total 40407 _reflns_number_gt 29606 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; SIMU/DELU restraints applied globally. Components of one disordered alkyl chain restrained to be similar with SAME. 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^)+(0.0294P)^2^+41.7032P] 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 40407 _refine_ls_number_parameters 2665 _refine_ls_number_restraints 3021 _refine_ls_R_factor_all 0.0739 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1228 _refine_ls_wR_factor_gt 0.1130 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.034 _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 0.57487(3) -0.04036(3) 0.750177(14) 0.04057(12) Uani 1 1 d U . . Ag2 Ag 0.45212(2) 0.03035(2) 0.703121(12) 0.02223(9) Uani 1 1 d U . . Ag3 Ag 0.36031(3) 0.12953(2) 0.749986(14) 0.03781(12) Uani 1 1 d U . . Ag4 Ag 0.47537(2) 0.05107(2) 0.797070(12) 0.02350(9) Uani 1 1 d U . . O1A O 0.6167(2) -0.0593(2) 0.68420(12) 0.0386(10) Uani 1 1 d U . . O2A O 0.4998(2) -0.0483(2) 0.64967(12) 0.0338(9) Uani 1 1 d U . . C1A C 0.5691(3) -0.0608(3) 0.65009(18) 0.0294(12) Uani 1 1 d U . . C2A C 0.5994(3) -0.0783(3) 0.60553(17) 0.0272(11) Uani 1 1 d U . . C3A C 0.6551(3) -0.0344(3) 0.59204(18) 0.0305(12) Uani 1 1 d U . . C4A C 0.6865(3) 0.0250(3) 0.6189(2) 0.0373(13) Uani 1 1 d U . . H4A H 0.6688 0.0374 0.6470 0.045 Uiso 1 1 calc R . . C5A C 0.7411(4) 0.0640(4) 0.6052(2) 0.0478(16) Uani 1 1 d U . . H5A H 0.7621 0.1029 0.6242 0.057 Uiso 1 1 calc R . . C6A C 0.7676(4) 0.0479(4) 0.5629(2) 0.0525(17) Uani 1 1 d U . . H6A H 0.8066 0.0756 0.5539 0.063 Uiso 1 1 calc R . . C7A C 0.7373(4) -0.0068(4) 0.5356(2) 0.0467(16) Uani 1 1 d U . . H7A H 0.7545 -0.0166 0.5071 0.056 Uiso 1 1 calc R . . C8A C 0.6802(4) -0.0500(3) 0.54878(19) 0.0372(13) Uani 1 1 d U . . C9A C 0.6504(3) -0.1082(3) 0.52164(19) 0.0364(13) Uani 1 1 d U . . H9A H 0.6667 -0.1175 0.4929 0.044 Uiso 1 1 calc R . . C10A C 0.5978(3) -0.1529(3) 0.53511(18) 0.0329(12) Uani 1 1 d U . . C11A C 0.5692(4) -0.2127(3) 0.5073(2) 0.0390(14) Uani 1 1 d U . . H11A H 0.5853 -0.2220 0.4784 0.047 Uiso 1 1 calc R . . C12A C 0.5198(4) -0.2560(3) 0.5212(2) 0.0470(16) Uani 1 1 d U . . H12A H 0.5018 -0.2959 0.5021 0.056 Uiso 1 1 calc R . . C13A C 0.4939(4) -0.2436(3) 0.5635(2) 0.0491(17) Uani 1 1 d U . . H13A H 0.4595 -0.2755 0.5730 0.059 Uiso 1 1 calc R . . C14A C 0.5184(4) -0.1855(3) 0.5911(2) 0.0384(14) Uani 1 1 d U . . H14A H 0.5001 -0.1772 0.6194 0.046 Uiso 1 1 calc R . . C15A C 0.5712(3) -0.1375(3) 0.57780(18) 0.0318(12) Uani 1 1 d U . . O1B O 0.3611(2) 0.0750(2) 0.65182(13) 0.0414(10) Uani 1 1 d U . . O2B O 0.2713(2) 0.1137(2) 0.69405(13) 0.0444(11) Uani 1 1 d U . . C1B C 0.2958(3) 0.0966(3) 0.65751(18) 0.0289(12) Uani 1 1 d U . . C2B C 0.2436(3) 0.1045(3) 0.61615(17) 0.0269(11) Uani 1 1 d U . . C3B C 0.1881(3) 0.0547(3) 0.59978(19) 0.0319(12) Uani 1 1 d U . . C4B C 0.1723(3) -0.0038(3) 0.6227(2) 0.0391(14) Uani 1 1 d U . . H4B H 0.2003 -0.0095 0.6504 0.047 Uiso 1 1 calc R . . C5B C 0.1174(4) -0.0511(4) 0.6052(3) 0.0529(17) Uani 1 1 d U . . H5B H 0.1066 -0.0888 0.6212 0.063 Uiso 1 1 calc R . . C6B C 0.0764(4) -0.0450(4) 0.5639(3) 0.0596(19) Uani 1 1 d U . . H6B H 0.0391 -0.0792 0.5520 0.072 Uiso 1 1 calc R . . C7B C 0.0892(4) 0.0087(4) 0.5408(2) 0.0501(17) Uani 1 1 d U . . H7B H 0.0611 0.0113 0.5127 0.060 Uiso 1 1 calc R . . C8B C 0.1443(3) 0.0621(3) 0.55771(19) 0.0336(12) Uani 1 1 d U . . C9B C 0.1556(3) 0.1187(3) 0.5355(2) 0.0365(13) Uani 1 1 d U . . H9B H 0.1273 0.1223 0.5076 0.044 Uiso 1 1 calc R . . C10B C 0.2085(3) 0.1719(3) 0.55336(18) 0.0320(12) Uani 1 1 d U . . C11B C 0.2189(4) 0.2315(3) 0.5324(2) 0.0387(14) Uani 1 1 d U . . H11B H 0.1901 0.2362 0.5048 0.046 Uiso 1 1 calc R . . C12B C 0.2684(4) 0.2824(3) 0.5501(2) 0.0434(15) Uani 1 1 d U . . H12B H 0.2742 0.3225 0.5351 0.052 Uiso 1 1 calc R . . C13B C 0.3120(4) 0.2759(3) 0.5913(2) 0.0431(15) Uani 1 1 d U . . H13B H 0.3458 0.3124 0.6043 0.052 Uiso 1 1 calc R . . C14B C 0.3057(3) 0.2178(3) 0.6123(2) 0.0380(14) Uani 1 1 d U . . H14B H 0.3367 0.2132 0.6392 0.046 Uiso 1 1 calc R . . C15B C 0.2531(3) 0.1640(3) 0.59407(17) 0.0280(11) Uani 1 1 d U . . O1C O 0.3830(2) 0.2059(2) 0.80744(12) 0.0376(10) Uani 1 1 d U . . O2C O 0.4483(2) 0.1367(2) 0.85130(13) 0.0409(10) Uani 1 1 d U . . C1C C 0.4061(3) 0.1850(3) 0.84451(18) 0.0317(12) Uani 1 1 d U . . C2C C 0.3742(3) 0.2233(3) 0.88461(18) 0.0317(12) Uani 1 1 d U . . C3C C 0.3011(3) 0.2037(3) 0.89246(18) 0.0306(12) Uani 1 1 d U . . C4C C 0.2564(3) 0.1521(3) 0.86417(19) 0.0376(14) Uani 1 1 d U . . H4C H 0.2768 0.1301 0.8387 0.045 Uiso 1 1 calc R . . C5C C 0.1862(4) 0.1338(4) 0.8726(2) 0.0471(16) Uani 1 1 d U . . H5C H 0.1574 0.1002 0.8528 0.056 Uiso 1 1 calc R . . C6C C 0.1548(4) 0.1645(4) 0.9111(2) 0.0498(17) Uani 1 1 d U . . H6C H 0.1056 0.1505 0.9172 0.060 Uiso 1 1 calc R . . C7C C 0.1950(4) 0.2135(4) 0.9389(2) 0.0481(16) Uani 1 1 d U . . H7C H 0.1735 0.2335 0.9645 0.058 Uiso 1 1 calc R . . C8C C 0.2692(3) 0.2358(3) 0.93068(18) 0.0342(13) Uani 1 1 d U . . C9C C 0.3127(4) 0.2857(3) 0.95933(19) 0.0391(14) Uani 1 1 d U . . H9C H 0.2914 0.3074 0.9846 0.047 Uiso 1 1 calc R . . C10C C 0.3854(4) 0.3042(3) 0.95178(19) 0.0377(13) Uani 1 1 d U . . C11C C 0.4332(5) 0.3527(3) 0.9817(2) 0.0512(17) Uani 1 1 d U . . H11C H 0.4136 0.3739 1.0077 0.061 Uiso 1 1 calc R . . C12C C 0.5036(5) 0.3684(4) 0.9742(2) 0.0577(19) Uani 1 1 d U . . H12C H 0.5332 0.4005 0.9947 0.069 Uiso 1 1 calc R . . C13C C 0.5349(4) 0.3384(3) 0.9365(2) 0.0533(18) Uani 1 1 d U . . H13C H 0.5854 0.3506 0.9318 0.064 Uiso 1 1 calc R . . C14C C 0.4940(4) 0.2920(3) 0.9065(2) 0.0457(15) Uani 1 1 d U . . H14C H 0.5159 0.2724 0.8809 0.055 Uiso 1 1 calc R . . C15C C 0.4182(3) 0.2727(3) 0.91337(19) 0.0340(13) Uani 1 1 d U . . O1D O 0.5393(3) -0.0072(2) 0.85004(14) 0.0573(13) Uani 1 1 d U . . O2D O 0.6025(3) -0.0870(3) 0.81315(14) 0.0667(16) Uani 1 1 d U . . C1D C 0.5835(3) -0.0560(3) 0.84778(18) 0.0323(12) Uani 1 1 d U . . C2D C 0.6150(3) -0.0799(3) 0.89155(18) 0.0303(12) Uani 1 1 d U . . C3D C 0.5688(3) -0.1211(3) 0.91359(19) 0.0340(13) Uani 1 1 d U . . C4D C 0.4965(4) -0.1475(3) 0.8941(2) 0.0453(15) Uani 1 1 d U . . H4D H 0.4777 -0.1348 0.8657 0.054 Uiso 1 1 calc R . . C5D C 0.4537(4) -0.1894(4) 0.9140(3) 0.061(2) Uani 1 1 d U . . H5D H 0.4067 -0.2078 0.8992 0.074 Uiso 1 1 calc R . . C6D C 0.4788(5) -0.2064(4) 0.9571(3) 0.073(2) Uani 1 1 d U . . H6D H 0.4479 -0.2351 0.9716 0.088 Uiso 1 1 calc R . . C7D C 0.5469(5) -0.1818(4) 0.9778(3) 0.062(2) Uani 1 1 d U . . H7D H 0.5628 -0.1933 1.0069 0.074 Uiso 1 1 calc R . . C8D C 0.5950(4) -0.1388(3) 0.9566(2) 0.0434(15) Uani 1 1 d U . . C9D C 0.6651(4) -0.1168(4) 0.9757(2) 0.0488(16) Uani 1 1 d U . . H9D H 0.6819 -0.1293 1.0044 0.059 Uiso 1 1 calc R . . C10D C 0.7137(4) -0.0765(3) 0.9548(2) 0.0447(15) Uani 1 1 d U . . C11D C 0.7861(4) -0.0525(4) 0.9749(3) 0.064(2) Uani 1 1 d U . . H11D H 0.8024 -0.0631 1.0041 0.077 Uiso 1 1 calc R . . C12D C 0.8318(5) -0.0157(4) 0.9541(3) 0.073(2) Uani 1 1 d U . . H12D H 0.8803 -0.0008 0.9685 0.088 Uiso 1 1 calc R . . C13D C 0.8094(5) 0.0015(4) 0.9112(3) 0.074(2) Uani 1 1 d U . . H13D H 0.8436 0.0269 0.8966 0.088 Uiso 1 1 calc R . . C14D C 0.7383(4) -0.0177(4) 0.8897(3) 0.0560(18) Uani 1 1 d U . . H14D H 0.7235 -0.0047 0.8609 0.067 Uiso 1 1 calc R . . C15D C 0.6872(3) -0.0576(3) 0.9112(2) 0.0353(13) Uani 1 1 d U . . O1E O 0.5261(2) 0.1249(2) 0.71329(13) 0.0413(10) Uani 1 1 d U . . O2E O 0.5898(2) 0.0923(2) 0.77479(13) 0.0355(9) Uani 1 1 d U . . C1E C 0.5797(3) 0.1296(3) 0.74470(18) 0.0288(12) Uani 1 1 d U . . C2E C 0.6360(3) 0.1885(3) 0.74346(17) 0.0323(12) Uani 1 1 d U . . C3E C 0.6119(3) 0.2566(3) 0.75265(18) 0.0321(12) Uani 1 1 d U . . C4E C 0.5403(4) 0.2735(3) 0.7678(2) 0.0412(14) Uani 1 1 d U . . H4E H 0.5047 0.2372 0.7697 0.049 Uiso 1 1 calc R . . C5E C 0.5207(4) 0.3407(4) 0.7800(2) 0.0520(17) Uani 1 1 d U . . H5E H 0.4731 0.3504 0.7912 0.062 Uiso 1 1 calc R . . C6E C 0.5723(4) 0.3961(4) 0.7757(3) 0.0600(19) Uani 1 1 d U . . H6E H 0.5582 0.4427 0.7834 0.072 Uiso 1 1 calc R . . C7E C 0.6408(4) 0.3830(4) 0.7609(3) 0.0539(18) Uani 1 1 d U . . H7E H 0.6738 0.4207 0.7579 0.065 Uiso 1 1 calc R . . C8E C 0.6652(4) 0.3131(3) 0.7496(2) 0.0398(14) Uani 1 1 d U . . C9E C 0.7367(4) 0.2980(3) 0.7372(2) 0.0425(15) Uani 1 1 d U . . H9E H 0.7702 0.3352 0.7339 0.051 Uiso 1 1 calc R . . C10E C 0.7616(4) 0.2305(4) 0.7295(2) 0.0424(14) Uani 1 1 d U . . C11E C 0.8381(4) 0.2151(4) 0.7205(2) 0.0544(17) Uani 1 1 d U . . H11E H 0.8724 0.2520 0.7179 0.065 Uiso 1 1 calc R . . C12E C 0.8624(4) 0.1487(4) 0.7156(2) 0.0588(19) Uani 1 1 d U . . H12E H 0.9134 0.1396 0.7096 0.071 Uiso 1 1 calc R . . C13E C 0.8128(4) 0.0933(4) 0.7192(2) 0.0555(18) Uani 1 1 d U . . H13E H 0.8310 0.0472 0.7164 0.067 Uiso 1 1 calc R . . C14E C 0.7383(4) 0.1051(4) 0.7268(2) 0.0447(15) Uani 1 1 d U . . H14E H 0.7047 0.0670 0.7277 0.054 Uiso 1 1 calc R . . C15E C 0.7110(3) 0.1740(3) 0.73334(18) 0.0355(13) Uani 1 1 d U . . O1F O 0.3811(2) -0.0525(2) 0.72479(13) 0.0389(10) Uani 1 1 d U . . O2F O 0.3492(2) 0.0078(2) 0.78665(13) 0.0357(9) Uani 1 1 d U . . C1F C 0.3434(3) -0.0423(3) 0.75633(18) 0.0321(13) Uani 1 1 d U . . C2F C 0.2822(4) -0.0973(3) 0.75920(19) 0.0378(13) Uani 1 1 d U . . C3F C 0.3081(4) -0.1638(3) 0.76777(19) 0.0420(14) Uani 1 1 d U . . C4F C 0.3848(4) -0.1800(4) 0.7776(2) 0.0535(17) Uani 1 1 d U . . H4F H 0.4223 -0.1445 0.7783 0.064 Uiso 1 1 calc R . . C5F C 0.4077(6) -0.2446(4) 0.7861(3) 0.070(2) Uani 1 1 d U . . H5F H 0.4602 -0.2530 0.7936 0.084 Uiso 1 1 calc R . . C6F C 0.3539(7) -0.2990(5) 0.7839(3) 0.085(3) Uani 1 1 d U . . H6F H 0.3704 -0.3441 0.7895 0.102 Uiso 1 1 calc R . . C7F C 0.2803(7) -0.2875(4) 0.7742(3) 0.082(2) Uani 1 1 d U . . H7F H 0.2452 -0.3251 0.7726 0.098 Uiso 1 1 calc R . . C8F C 0.2513(5) -0.2194(4) 0.7659(2) 0.0610(18) Uani 1 1 d U . . C9F C 0.1757(5) -0.2048(5) 0.7561(3) 0.070(2) Uani 1 1 d U . . H9F H 0.1393 -0.2415 0.7541 0.084 Uiso 1 1 calc R . . C10F C 0.1504(4) -0.1395(5) 0.7490(2) 0.0603(18) Uani 1 1 d U . . C11F C 0.0719(5) -0.1241(6) 0.7388(3) 0.081(2) Uani 1 1 d U . . H11F H 0.0351 -0.1606 0.7363 0.098 Uiso 1 1 calc R . . C12F C 0.0486(5) -0.0604(7) 0.7325(3) 0.093(3) Uani 1 1 d U . . H12F H -0.0044 -0.0518 0.7271 0.112 Uiso 1 1 calc R . . C13F C 0.1013(5) -0.0061(6) 0.7337(3) 0.078(2) Uani 1 1 d U . . H13F H 0.0838 0.0388 0.7282 0.094 Uiso 1 1 calc R . . C14F C 0.1784(4) -0.0167(4) 0.7427(2) 0.0527(17) Uani 1 1 d U . . H14F H 0.2134 0.0209 0.7437 0.063 Uiso 1 1 calc R . . C15F C 0.2054(4) -0.0829(4) 0.7504(2) 0.0475(15) Uani 1 1 d U . . Ag5 Ag 0.41303(3) -0.00668(2) 0.579529(15) 0.03663(11) Uani 1 1 d U . . C21A C 0.5073(3) 0.1236(3) 0.6045(2) 0.0379(14) Uani 1 1 d U . . H21A H 0.4839 0.1286 0.6314 0.045 Uiso 1 1 calc R . . N1A N 0.4899(3) 0.0740(3) 0.57153(16) 0.0353(11) Uani 1 1 d U . . C22A C 0.5372(3) 0.0855(3) 0.5398(2) 0.0356(13) Uani 1 1 d U . . H22A H 0.5385 0.0577 0.5123 0.043 Uiso 1 1 calc R . . C23A C 0.5806(3) 0.1411(3) 0.55328(19) 0.0367(13) Uani 1 1 d U . . H23A H 0.6175 0.1605 0.5373 0.044 Uiso 1 1 calc R . . N2A N 0.5622(3) 0.1655(3) 0.59487(16) 0.0375(11) Uani 1 1 d U . . C24A C 0.5916(5) 0.2282(4) 0.6231(2) 0.064(2) Uani 1 1 d U . . H24A H 0.6441 0.2387 0.6167 0.076 Uiso 1 1 calc R . . H24B H 0.5934 0.2201 0.6547 0.076 Uiso 1 1 calc R . . C25A C 0.5384(6) 0.2922(4) 0.6140(3) 0.084(3) Uani 1 1 d U . . H25A H 0.5424 0.3031 0.5833 0.101 Uiso 1 1 calc R . . H25B H 0.4849 0.2779 0.6158 0.101 Uiso 1 1 calc R . . C26A C 0.5545(6) 0.3539(5) 0.6433(3) 0.087(3) Uani 1 1 d U . . H26A H 0.6082 0.3682 0.6424 0.105 Uiso 1 1 calc R . . H26B H 0.5483 0.3442 0.6740 0.105 Uiso 1 1 calc R . . C27A C 0.5040(6) 0.4117(5) 0.6317(4) 0.098(3) Uani 1 1 d U . . H27A H 0.5173 0.4529 0.6526 0.147 Uiso 1 1 calc R . . H27B H 0.4508 0.3983 0.6333 0.147 Uiso 1 1 calc R . . H27C H 0.5106 0.4222 0.6016 0.147 Uiso 1 1 calc R . . C21B C 0.3230(3) -0.1143(3) 0.62074(19) 0.0354(13) Uani 1 1 d U . . H21B H 0.3509 -0.1010 0.6487 0.043 Uiso 1 1 calc R . . N1B N 0.3335(3) -0.0870(2) 0.58408(16) 0.0344(11) Uani 1 1 d U . . C22B C 0.2823(4) -0.1204(3) 0.55156(19) 0.0401(15) Uani 1 1 d U . . H22B H 0.2764 -0.1116 0.5213 0.048 Uiso 1 1 calc R . . C23B C 0.2422(4) -0.1676(3) 0.5694(2) 0.0410(15) Uani 1 1 d U . . H23B H 0.2035 -0.1981 0.5543 0.049 Uiso 1 1 calc R . . N2B N 0.2680(3) -0.1631(3) 0.61372(16) 0.0388(12) Uani 1 1 d U . . C24B C 0.2415(4) -0.2050(3) 0.6465(2) 0.0463(15) Uani 1 1 d U . . H24C H 0.1852 -0.2024 0.6453 0.056 Uiso 1 1 calc R . . H24D H 0.2632 -0.1857 0.6765 0.056 Uiso 1 1 calc R . . C25B C 0.2641(4) -0.2801(3) 0.6384(2) 0.0476(16) Uani 1 1 d U . . H25C H 0.2391 -0.3073 0.6587 0.057 Uiso 1 1 calc R . . H25D H 0.2449 -0.2982 0.6077 0.057 Uiso 1 1 calc R . . C26B C 0.3478(4) -0.2911(4) 0.6448(2) 0.0542(18) Uani 1 1 d U . . H26C H 0.3657 -0.2814 0.6768 0.065 Uiso 1 1 calc R . . H26D H 0.3739 -0.2579 0.6287 0.065 Uiso 1 1 calc R . . C27B C 0.3703(5) -0.3651(4) 0.6286(3) 0.066(2) Uani 1 1 d U . . H27D H 0.4257 -0.3695 0.6335 0.100 Uiso 1 1 calc R . . H27E H 0.3537 -0.3748 0.5968 0.100 Uiso 1 1 calc R . . H27F H 0.3457 -0.3983 0.6449 0.100 Uiso 1 1 calc R . . Ag6 Ag 0.51483(3) 0.07194(3) 0.921501(15) 0.04070(12) Uani 1 1 d U . . C21C C 0.6323(3) 0.1599(3) 0.88195(19) 0.0381(14) Uani 1 1 d U . . H21C H 0.6133 0.1416 0.8528 0.046 Uiso 1 1 calc R . . N1C N 0.6101(3) 0.1387(3) 0.91865(17) 0.0419(12) Uani 1 1 d U . . C22C C 0.6512(4) 0.1785(4) 0.9529(2) 0.0477(17) Uani 1 1 d U . . H22C H 0.6474 0.1751 0.9835 0.057 Uiso 1 1 calc R . . C23C C 0.6974(4) 0.2227(4) 0.9370(2) 0.0489(17) Uani 1 1 d U . . H23C H 0.7317 0.2557 0.9539 0.059 Uiso 1 1 calc R . . N2C N 0.6853(3) 0.2109(3) 0.89148(17) 0.0428(12) Uani 1 1 d U B . C24C C 0.7250(4) 0.2453(4) 0.8597(2) 0.0530(17) Uani 1 1 d U . . H24E H 0.7304 0.2953 0.8701 0.064 Uiso 1 1 calc R A 1 H24F H 0.6933 0.2407 0.8308 0.064 Uiso 1 1 calc R A 1 C25C C 0.8016(5) 0.2170(6) 0.8532(3) 0.085(3) Uani 0.50 1 d PU B 1 H25E H 0.7941 0.1839 0.8260 0.102 Uiso 0.50 1 calc PR B 1 H25F H 0.8318 0.2563 0.8454 0.102 Uiso 0.50 1 calc PR B 1 C26C C 0.8500(10) 0.1840(10) 0.8833(7) 0.079(5) Uani 0.50 1 d PU B 1 H26E H 0.8183 0.1517 0.8970 0.095 Uiso 0.50 1 calc PR B 1 H26F H 0.8702 0.2199 0.9072 0.095 Uiso 0.50 1 calc PR B 1 C27C C 0.918(2) 0.1436(19) 0.8674(9) 0.090(10) Uani 0.50 1 d PU B 1 H27G H 0.9454 0.1237 0.8925 0.135 Uiso 0.50 1 calc PR B 1 H27H H 0.9515 0.1748 0.8550 0.135 Uiso 0.50 1 calc PR B 1 H27I H 0.8992 0.1062 0.8446 0.135 Uiso 0.50 1 calc PR B 1 C25X C 0.8016(5) 0.2170(6) 0.8532(3) 0.085(3) Uani 0.50 1 d PU B 2 H25G H 0.8196 0.2405 0.8288 0.102 Uiso 0.50 1 calc PR B 2 H25H H 0.8350 0.2341 0.8803 0.102 Uiso 0.50 1 calc PR B 2 C26X C 0.8176(9) 0.1521(9) 0.8448(5) 0.060(3) Uani 0.50 1 d PU B 2 H26G H 0.7914 0.1349 0.8154 0.072 Uiso 0.50 1 calc PR B 2 H26H H 0.7961 0.1261 0.8671 0.072 Uiso 0.50 1 calc PR B 2 C27X C 0.905(2) 0.134(2) 0.8448(8) 0.094(9) Uani 0.50 1 d PU B 2 H27J H 0.9101 0.0842 0.8384 0.141 Uiso 0.50 1 calc PR B 2 H27K H 0.9313 0.1499 0.8740 0.141 Uiso 0.50 1 calc PR B 2 H27L H 0.9264 0.1582 0.8221 0.141 Uiso 0.50 1 calc PR B 2 C21D C 0.3678(4) -0.0111(3) 0.8970(2) 0.0404(14) Uani 1 1 d U . . H21D H 0.3687 0.0021 0.8679 0.048 Uiso 1 1 calc R . . N1D N 0.4190(3) 0.0092(3) 0.92996(17) 0.0415(12) Uani 1 1 d U . . C22D C 0.3972(4) -0.0212(3) 0.9656(2) 0.0445(15) Uani 1 1 d U . . H22D H 0.4238 -0.0168 0.9945 0.053 Uiso 1 1 calc R . . C23D C 0.3320(4) -0.0581(4) 0.9533(2) 0.0454(16) Uani 1 1 d U . . H23D H 0.3043 -0.0831 0.9717 0.054 Uiso 1 1 calc R . . N2D N 0.3137(3) -0.0525(3) 0.90885(17) 0.0418(12) Uani 1 1 d U . . C24D C 0.2467(4) -0.0795(4) 0.8812(2) 0.0516(17) Uani 1 1 d U . . H24X H 0.2433 -0.1303 0.8820 0.062 Uiso 1 1 calc R . . H24Y H 0.2510 -0.0705 0.8502 0.062 Uiso 1 1 calc R . . C25D C 0.1737(4) -0.0461(4) 0.8967(2) 0.0497(16) Uani 1 1 d U . . H25X H 0.1646 -0.0621 0.9256 0.060 Uiso 1 1 calc R . . H25Y H 0.1810 0.0049 0.9013 0.060 Uiso 1 1 calc R . . C26D C 0.1050(4) -0.0636(4) 0.8640(3) 0.0591(19) Uani 1 1 d U . . H26X H 0.0956 -0.1144 0.8607 0.071 Uiso 1 1 calc R . . H26Y H 0.1151 -0.0500 0.8346 0.071 Uiso 1 1 calc R . . C27D C 0.0342(4) -0.0262(5) 0.8790(3) 0.074(2) Uani 1 1 d U . . H27X H -0.0097 -0.0387 0.8571 0.111 Uiso 1 1 calc R . . H27Y H 0.0431 0.0240 0.8816 0.111 Uiso 1 1 calc R . . H27Z H 0.0238 -0.0401 0.9078 0.111 Uiso 1 1 calc R . . Ag7 Ag 0.83047(3) 0.46725(2) 0.753799(14) 0.03986(12) Uani 1 1 d U . . Ag8 Ag 0.93893(2) 0.53550(2) 0.703226(13) 0.02266(9) Uani 1 1 d U . . Ag9 Ag 1.04237(3) 0.64136(3) 0.745725(14) 0.04133(12) Uani 1 1 d U . . Ag10 Ag 0.95610(2) 0.55249(2) 0.796644(13) 0.02411(9) Uani 1 1 d U . . O1G O 0.7596(2) 0.4572(2) 0.68984(12) 0.0393(10) Uani 1 1 d U . . O2G O 0.8564(2) 0.4721(2) 0.65063(13) 0.0415(10) Uani 1 1 d U . . C1G C 0.7896(3) 0.4569(3) 0.65458(18) 0.0262(11) Uani 1 1 d U . . C2G C 0.7402(3) 0.4338(3) 0.61177(17) 0.0263(11) Uani 1 1 d U . . C3G C 0.7509(3) 0.3671(3) 0.59093(17) 0.0265(11) Uani 1 1 d U . . C4G C 0.8014(3) 0.3189(3) 0.60935(19) 0.0335(13) Uani 1 1 d U . . H4G H 0.8307 0.3324 0.6368 0.040 Uiso 1 1 calc R . . C5G C 0.8095(4) 0.2541(3) 0.5892(2) 0.0403(14) Uani 1 1 d U . . H5G H 0.8422 0.2223 0.6031 0.048 Uiso 1 1 calc R . . C6G C 0.7687(4) 0.2342(3) 0.5472(2) 0.0435(15) Uani 1 1 d U . . H6G H 0.7761 0.1894 0.5325 0.052 Uiso 1 1 calc R . . C7G C 0.7195(3) 0.2779(3) 0.5278(2) 0.0370(13) Uani 1 1 d U . . H7G H 0.6924 0.2633 0.4997 0.044 Uiso 1 1 calc R . . C8G C 0.7077(3) 0.3453(3) 0.54875(18) 0.0309(12) Uani 1 1 d U . . C9G C 0.6579(3) 0.3916(3) 0.53034(18) 0.0339(13) Uani 1 1 d U . . H9G H 0.6307 0.3777 0.5023 0.041 Uiso 1 1 calc R . . C10G C 0.6455(3) 0.4570(3) 0.55061(19) 0.0348(13) Uani 1 1 d U . . C11G C 0.5928(3) 0.5036(4) 0.5322(2) 0.0445(15) Uani 1 1 d U . . H11G H 0.5664 0.4909 0.5038 0.053 Uiso 1 1 calc R . . C12G C 0.5788(4) 0.5662(4) 0.5544(3) 0.0557(19) Uani 1 1 d U . . H12G H 0.5430 0.5965 0.5414 0.067 Uiso 1 1 calc R . . C13G C 0.6173(4) 0.5861(3) 0.5968(2) 0.0485(16) Uani 1 1 d U . . H13G H 0.6061 0.6292 0.6126 0.058 Uiso 1 1 calc R . . C14G C 0.6704(3) 0.5442(3) 0.6153(2) 0.0393(14) Uani 1 1 d U . . H14G H 0.6970 0.5592 0.6434 0.047 Uiso 1 1 calc R . . C15G C 0.6867(3) 0.4789(3) 0.59364(18) 0.0292(12) Uani 1 1 d U . . O1H O 0.9931(2) 0.5973(2) 0.65014(13) 0.0372(9) Uani 1 1 d U . . O2H O 1.1043(3) 0.6347(2) 0.68621(13) 0.0480(12) Uani 1 1 d U . . C1H C 1.0610(3) 0.6159(3) 0.65161(18) 0.0306(12) Uani 1 1 d U . . C2H C 1.0940(3) 0.6165(3) 0.60751(17) 0.0305(12) Uani 1 1 d U . . C3H C 1.0686(3) 0.6660(3) 0.57843(18) 0.0322(12) Uani 1 1 d U . . C4H C 1.0152(4) 0.7183(3) 0.5894(2) 0.0414(15) Uani 1 1 d U . . H4H H 0.9950 0.7204 0.6173 0.050 Uiso 1 1 calc R . . C5H C 0.9925(4) 0.7652(4) 0.5608(2) 0.0503(17) Uani 1 1 d U . . H5H H 0.9575 0.8002 0.5689 0.060 Uiso 1 1 calc R . . C6H C 1.0212(4) 0.7620(4) 0.5186(2) 0.0508(17) Uani 1 1 d U . . H6H H 1.0052 0.7950 0.4988 0.061 Uiso 1 1 calc R . . C7H C 1.0707(4) 0.7128(4) 0.5067(2) 0.0440(15) Uani 1 1 d U . . H7H H 1.0884 0.7109 0.4782 0.053 Uiso 1 1 calc R . . C8H C 1.0973(3) 0.6630(3) 0.53612(19) 0.0357(13) Uani 1 1 d U . . C9H C 1.1497(3) 0.6127(3) 0.5244(2) 0.0404(14) Uani 1 1 d U . . H9H H 1.1669 0.6101 0.4957 0.048 Uiso 1 1 calc R . . C10H C 1.1776(3) 0.5660(3) 0.5535(2) 0.0384(13) Uani 1 1 d U . . C11H C 1.2348(4) 0.5173(4) 0.5426(2) 0.0477(16) Uani 1 1 d U . . H11H H 1.2532 0.5149 0.5142 0.057 Uiso 1 1 calc R . . C12H C 1.2629(4) 0.4748(4) 0.5722(2) 0.0503(16) Uani 1 1 d U . . H12H H 1.3031 0.4446 0.5649 0.060 Uiso 1 1 calc R . . C13H C 1.2342(4) 0.4737(3) 0.6141(2) 0.0496(16) Uani 1 1 d U . . H13H H 1.2538 0.4422 0.6341 0.060 Uiso 1 1 calc R . . C14H C 1.1781(4) 0.5185(3) 0.6251(2) 0.0408(14) Uani 1 1 d U . . H14H H 1.1582 0.5171 0.6528 0.049 Uiso 1 1 calc R . . C15H C 1.1484(3) 0.5676(3) 0.59602(18) 0.0340(12) Uani 1 1 d U . . O1I O 1.0515(2) 0.7063(2) 0.80889(12) 0.0395(10) Uani 1 1 d U . . O2I O 1.0023(3) 0.6352(2) 0.85204(13) 0.0440(11) Uani 1 1 d U . . C1I C 1.0430(3) 0.6845(3) 0.84565(18) 0.0309(12) Uani 1 1 d U . . C2I C 1.0899(3) 0.7209(3) 0.88579(17) 0.0294(12) Uani 1 1 d U . . C3I C 1.1650(3) 0.7005(3) 0.89380(18) 0.0332(12) Uani 1 1 d U . . C4I C 1.1995(4) 0.6488(3) 0.8659(2) 0.0392(14) Uani 1 1 d U . . H4I H 1.1700 0.6269 0.8404 0.047 Uiso 1 1 calc R . . C5I C 1.2727(4) 0.6298(4) 0.8745(2) 0.0474(16) Uani 1 1 d U . . H5I H 1.2943 0.5955 0.8552 0.057 Uiso 1 1 calc R . . C6I C 1.3171(4) 0.6619(4) 0.9131(3) 0.0559(18) Uani 1 1 d U . . H6I H 1.3686 0.6488 0.9193 0.067 Uiso 1 1 calc R . . C7I C 1.2875(4) 0.7097(4) 0.9404(2) 0.0485(16) Uani 1 1 d U . . H7I H 1.3181 0.7290 0.9663 0.058 Uiso 1 1 calc R . . C8I C 1.2113(4) 0.7332(3) 0.9324(2) 0.0377(13) Uani 1 1 d U . . C9I C 1.1789(4) 0.7831(3) 0.9606(2) 0.0438(15) Uani 1 1 d U . . H9I H 1.2094 0.8049 0.9858 0.053 Uiso 1 1 calc R . . C10I C 1.1033(4) 0.8019(3) 0.95306(19) 0.0391(14) Uani 1 1 d U . . C11I C 1.0679(5) 0.8517(3) 0.9829(2) 0.0539(17) Uani 1 1 d U . . H11I H 1.0976 0.8739 1.0083 0.065 Uiso 1 1 calc R . . C12I C 0.9942(5) 0.8673(4) 0.9754(2) 0.0601(19) Uani 1 1 d U . . H12I H 0.9716 0.8988 0.9961 0.072 Uiso 1 1 calc R . . C13I C 0.9502(4) 0.8376(4) 0.9375(3) 0.0577(19) Uani 1 1 d U . . H13I H 0.8984 0.8505 0.9323 0.069 Uiso 1 1 calc R . . C14I C 0.9800(4) 0.7901(3) 0.9074(2) 0.0443(15) Uani 1 1 d U . . H14I H 0.9489 0.7705 0.8818 0.053 Uiso 1 1 calc R . . C15I C 1.0571(4) 0.7706(3) 0.91457(19) 0.0359(13) Uani 1 1 d U . . O1J O 0.9065(3) 0.4935(2) 0.84932(13) 0.0511(12) Uani 1 1 d U . . O2J O 0.8275(3) 0.4138(3) 0.81389(15) 0.0664(16) Uani 1 1 d U . . C1J C 0.8623(3) 0.4443(3) 0.84808(19) 0.0356(13) Uani 1 1 d U . . C2J C 0.8486(3) 0.4200(3) 0.89210(19) 0.0320(12) Uani 1 1 d U . . C3J C 0.9040(3) 0.3769(3) 0.91204(18) 0.0308(12) Uani 1 1 d U . . C4J C 0.9661(4) 0.3504(3) 0.8897(2) 0.0399(14) Uani 1 1 d U . . H4J H 0.9726 0.3640 0.8612 0.048 Uiso 1 1 calc R . . C5J C 1.0165(4) 0.3062(4) 0.9079(3) 0.0579(19) Uani 1 1 d U . . H5J H 1.0566 0.2875 0.8919 0.070 Uiso 1 1 calc R . . C6J C 1.0083(4) 0.2883(4) 0.9510(3) 0.065(2) Uani 1 1 d U . . H6J H 1.0439 0.2576 0.9638 0.078 Uiso 1 1 calc R . . C7J C 0.9526(4) 0.3131(4) 0.9743(2) 0.0573(18) Uani 1 1 d U . . H7J H 0.9503 0.3011 1.0036 0.069 Uiso 1 1 calc R . . C8J C 0.8953(4) 0.3583(3) 0.9555(2) 0.0411(14) Uani 1 1 d U . . C9J C 0.8347(4) 0.3818(3) 0.9772(2) 0.0456(15) Uani 1 1 d U . . H9J H 0.8311 0.3701 1.0064 0.055 Uiso 1 1 calc R . . C10J C 0.7782(4) 0.4222(3) 0.9580(2) 0.0478(15) Uani 1 1 d U . . C11J C 0.7157(5) 0.4464(4) 0.9809(3) 0.064(2) Uani 1 1 d U . . H11J H 0.7115 0.4340 1.0099 0.077 Uiso 1 1 calc R . . C12J C 0.6630(5) 0.4863(4) 0.9624(4) 0.079(2) Uani 1 1 d U . . H12J H 0.6229 0.5035 0.9789 0.095 Uiso 1 1 calc R . . C13J C 0.6656(5) 0.5033(4) 0.9189(4) 0.080(3) Uani 1 1 d U . . H13J H 0.6249 0.5286 0.9057 0.096 Uiso 1 1 calc R . . C14J C 0.7271(4) 0.4839(4) 0.8946(3) 0.066(2) Uani 1 1 d U . . H14J H 0.7297 0.4980 0.8658 0.079 Uiso 1 1 calc R . . C15J C 0.7852(4) 0.4426(3) 0.9138(2) 0.0422(14) Uani 1 1 d U . . O1K O 1.0232(2) 0.4545(2) 0.71823(14) 0.0441(11) Uani 1 1 d U . . O2K O 1.0740(2) 0.5090(2) 0.78268(14) 0.0437(10) Uani 1 1 d U . . C1K C 1.0721(4) 0.4611(3) 0.7511(2) 0.0394(14) Uani 1 1 d U . . C2K C 1.1336(3) 0.4078(3) 0.7517(2) 0.0405(14) Uani 1 1 d U . . C3K C 1.2085(4) 0.4257(4) 0.7434(2) 0.0471(15) Uani 1 1 d U . . C4K C 1.2308(4) 0.4932(4) 0.7381(2) 0.0545(17) Uani 1 1 d U . . H4K H 1.1948 0.5293 0.7406 0.065 Uiso 1 1 calc R . . C5K C 1.3041(4) 0.5091(5) 0.7292(3) 0.069(2) Uani 1 1 d U . . H5K H 1.3180 0.5553 0.7254 0.083 Uiso 1 1 calc R . . C6K C 1.3570(5) 0.4561(6) 0.7261(3) 0.085(3) Uani 1 1 d U . . H6K H 1.4081 0.4670 0.7216 0.102 Uiso 1 1 calc R . . C7K C 1.3374(5) 0.3896(6) 0.7292(3) 0.080(2) Uani 1 1 d U . . H7K H 1.3738 0.3543 0.7245 0.095 Uiso 1 1 calc R . . C8K C 1.2634(4) 0.3709(5) 0.7394(2) 0.0583(18) Uani 1 1 d U . . C9K C 1.2418(5) 0.3041(4) 0.7459(3) 0.067(2) Uani 1 1 d U . . H9K H 1.2778 0.2681 0.7428 0.081 Uiso 1 1 calc R . . C10K C 1.1709(5) 0.2879(4) 0.7564(2) 0.0576(18) Uani 1 1 d U . . C11K C 1.1498(6) 0.2191(4) 0.7658(3) 0.076(2) Uani 1 1 d U . . H11K H 1.1859 0.1829 0.7639 0.091 Uiso 1 1 calc R . . C12K C 1.0811(6) 0.2057(4) 0.7768(3) 0.075(2) Uani 1 1 d U . . H12K H 1.0692 0.1602 0.7831 0.090 Uiso 1 1 calc R . . C13K C 1.0249(5) 0.2571(4) 0.7796(2) 0.0611(19) Uani 1 1 d U . . H13K H 0.9760 0.2461 0.7877 0.073 Uiso 1 1 calc R . . C14K C 1.0410(4) 0.3219(4) 0.7707(2) 0.0473(16) Uani 1 1 d U . . H14K H 1.0023 0.3558 0.7718 0.057 Uiso 1 1 calc R . . C15K C 1.1145(4) 0.3411(3) 0.7597(2) 0.0424(14) Uani 1 1 d U . . O1L O 0.8325(2) 0.5972(2) 0.78043(12) 0.0335(9) Uani 1 1 d U . . O2L O 0.8762(2) 0.6343(2) 0.72050(12) 0.0365(9) Uani 1 1 d U . . C1L C 0.8317(3) 0.6358(3) 0.75080(17) 0.0268(11) Uani 1 1 d U . . C2L C 0.7737(3) 0.6939(3) 0.74958(18) 0.0312(12) Uani 1 1 d U . . C3L C 0.6971(3) 0.6770(3) 0.73830(19) 0.0350(13) Uani 1 1 d U . . C4L C 0.6679(4) 0.6070(4) 0.7309(2) 0.0446(15) Uani 1 1 d U . . H4L H 0.7023 0.5696 0.7328 0.053 Uiso 1 1 calc R . . C5L C 0.5924(4) 0.5932(4) 0.7212(3) 0.0592(19) Uani 1 1 d U . . H5L H 0.5745 0.5464 0.7174 0.071 Uiso 1 1 calc R . . C6L C 0.5398(4) 0.6473(5) 0.7168(3) 0.071(2) Uani 1 1 d U . . H6L H 0.4871 0.6366 0.7096 0.085 Uiso 1 1 calc R . . C7L C 0.5639(4) 0.7148(5) 0.7226(2) 0.0586(18) Uani 1 1 d U . . H7L H 0.5280 0.7507 0.7192 0.070 Uiso 1 1 calc R . . C8L C 0.6437(4) 0.7322(4) 0.7341(2) 0.0427(14) Uani 1 1 d U . . C9L C 0.6685(4) 0.7995(4) 0.7415(2) 0.0496(16) Uani 1 1 d U . . H9L H 0.6326 0.8353 0.7374 0.059 Uiso 1 1 calc R . . C10L C 0.7457(4) 0.8180(3) 0.7550(2) 0.0393(14) Uani 1 1 d U . . C11L C 0.7712(5) 0.8875(4) 0.7654(3) 0.0585(18) Uani 1 1 d U . . H11L H 0.7364 0.9242 0.7614 0.070 Uiso 1 1 calc R . . C12L C 0.8440(5) 0.9024(4) 0.7807(3) 0.0596(19) Uani 1 1 d U . . H12L H 0.8596 0.9496 0.7880 0.071 Uiso 1 1 calc R . . C13L C 0.8993(4) 0.8489(4) 0.7865(2) 0.0519(17) Uani 1 1 d U . . H13L H 0.9507 0.8602 0.7976 0.062 Uiso 1 1 calc R . . C14L C 0.8762(4) 0.7814(3) 0.7756(2) 0.0418(14) Uani 1 1 d U . . H14L H 0.9124 0.7458 0.7789 0.050 Uiso 1 1 calc R . . C15L C 0.8011(3) 0.7632(3) 0.75956(18) 0.0333(12) Uani 1 1 d U . . Ag11 Ag 0.91245(3) 0.53176(2) 0.578528(15) 0.03720(11) Uani 1 1 d U . . C21E C 1.0069(4) 0.4132(3) 0.6077(2) 0.0429(15) Uani 1 1 d U C . H21E H 0.9830 0.4184 0.6344 0.051 Uiso 1 1 calc R . . N1E N 0.9887(3) 0.4482(3) 0.57351(16) 0.0365(11) Uani 1 1 d U . . C22E C 1.0362(3) 0.4247(3) 0.5425(2) 0.0401(14) Uani 1 1 d U . . H22E H 1.0369 0.4409 0.5141 0.048 Uiso 1 1 calc R . . C23E C 1.0815(3) 0.3757(3) 0.5580(2) 0.0403(14) Uani 1 1 d U C . H23E H 1.1188 0.3503 0.5429 0.048 Uiso 1 1 calc R . . N2E N 1.0633(3) 0.3694(3) 0.59983(18) 0.0412(12) Uani 1 1 d U . . C24E C 1.0942(5) 0.3203(4) 0.6297(3) 0.072(2) Uani 0.60 1 d PDU C 1 H241 H 1.0909 0.3386 0.6610 0.087 Uiso 0.60 1 calc PR C 1 H242 H 1.1482 0.3105 0.6255 0.087 Uiso 0.60 1 calc PR C 1 C25E C 1.0421(10) 0.2515(7) 0.6167(5) 0.069(4) Uani 0.60 1 d PDU C 1 H251 H 0.9879 0.2645 0.6169 0.083 Uiso 0.60 1 calc PR C 1 H252 H 1.0498 0.2326 0.5860 0.083 Uiso 0.60 1 calc PR C 1 C26Y C 1.0582(9) 0.1947(7) 0.6470(5) 0.067(3) Uani 0.60 1 d PU C 1 H261 H 1.1125 0.1822 0.6469 0.080 Uiso 0.60 1 calc PR C 1 H262 H 1.0504 0.2137 0.6776 0.080 Uiso 0.60 1 calc PR C 1 C27E C 1.0110(11) 0.1302(8) 0.6355(7) 0.078(5) Uani 0.60 1 d PDU C 1 H274 H 1.0264 0.0965 0.6564 0.117 Uiso 0.60 1 calc PR C 1 H275 H 1.0184 0.1103 0.6053 0.117 Uiso 0.60 1 calc PR C 1 H276 H 0.9571 0.1412 0.6371 0.117 Uiso 0.60 1 calc PR C 1 C24Y C 1.0942(5) 0.3203(4) 0.6297(3) 0.072(2) Uani 0.40 1 d PDU C 2 H24I H 1.0767 0.3381 0.6586 0.087 Uiso 0.40 1 calc PR C 2 H24J H 1.1497 0.3302 0.6329 0.087 Uiso 0.40 1 calc PR C 2 C25Y C 1.0897(13) 0.2448(8) 0.6298(8) 0.072(5) Uani 0.40 1 d PDU C 2 H254 H 1.1070 0.2208 0.6023 0.087 Uiso 0.40 1 calc PR C 2 H255 H 1.1209 0.2295 0.6558 0.087 Uiso 0.40 1 calc PR C 2 C26E C 1.0152(13) 0.2326(12) 0.6319(8) 0.068(5) Uani 0.40 1 d PU C 2 H264 H 0.9851 0.2587 0.6101 0.082 Uiso 0.40 1 calc PR C 2 H265 H 1.0019 0.2500 0.6618 0.082 Uiso 0.40 1 calc PR C 2 C27Y C 0.9924(15) 0.1514(13) 0.6220(10) 0.070(6) Uani 0.40 1 d PDU C 2 H278 H 0.9373 0.1456 0.6225 0.105 Uiso 0.40 1 calc PR C 2 H279 H 1.0194 0.1257 0.6447 0.105 Uiso 0.40 1 calc PR C 2 H270 H 1.0067 0.1336 0.5927 0.105 Uiso 0.40 1 calc PR C 2 C21F C 0.8237(3) 0.6559(3) 0.61598(19) 0.0335(13) Uani 1 1 d U . . H21F H 0.8508 0.6536 0.6444 0.040 Uiso 1 1 calc R . . N1F N 0.8342(3) 0.6140(3) 0.57977(16) 0.0349(11) Uani 1 1 d U . . C22F C 0.7856(4) 0.6362(3) 0.5465(2) 0.0444(16) Uani 1 1 d U . . H22F H 0.7810 0.6163 0.5165 0.053 Uiso 1 1 calc R . . C23F C 0.7453(4) 0.6897(3) 0.56222(19) 0.0426(15) Uani 1 1 d U . . H23F H 0.7076 0.7145 0.5460 0.051 Uiso 1 1 calc R . . N2F N 0.7694(3) 0.7019(3) 0.60676(15) 0.0339(11) Uani 1 1 d U . . C24F C 0.7409(4) 0.7563(3) 0.6381(2) 0.0409(14) Uani 1 1 d U . . H24G H 0.7567 0.7459 0.6688 0.049 Uiso 1 1 calc R . . H24H H 0.6845 0.7556 0.6339 0.049 Uiso 1 1 calc R . . C25F C 0.7697(4) 0.8280(3) 0.6323(2) 0.0435(15) Uani 1 1 d U . . H256 H 0.7575 0.8366 0.6010 0.052 Uiso 1 1 calc R . . H257 H 0.7420 0.8625 0.6507 0.052 Uiso 1 1 calc R . . C26F C 0.8537(4) 0.8395(4) 0.6446(2) 0.0521(17) Uani 1 1 d U . . H268 H 0.8815 0.8018 0.6289 0.062 Uiso 1 1 calc R . . H269 H 0.8652 0.8367 0.6769 0.062 Uiso 1 1 calc R . . C27F C 0.8826(5) 0.9088(4) 0.6335(3) 0.072(2) Uani 1 1 d U . . H271 H 0.9376 0.9131 0.6423 0.109 Uiso 1 1 calc R . . H272 H 0.8564 0.9464 0.6496 0.109 Uiso 1 1 calc R . . H273 H 0.8727 0.9115 0.6015 0.109 Uiso 1 1 calc R . . Ag12 Ag 0.95956(3) 0.57106(3) 0.921798(15) 0.04083(12) Uani 1 1 d U . . C21G C 1.0945(4) 0.4866(3) 0.8941(2) 0.0404(14) Uani 1 1 d U . . H21G H 1.0825 0.5002 0.8652 0.048 Uiso 1 1 calc R . . N1G N 1.0568(3) 0.5071(3) 0.92810(17) 0.0432(12) Uani 1 1 d U . . C22G C 1.0915(4) 0.4747(3) 0.9629(2) 0.0447(15) Uani 1 1 d U . . H22G H 1.0764 0.4784 0.9921 0.054 Uiso 1 1 calc R . . C23G C 1.1504(4) 0.4367(4) 0.9489(2) 0.0474(16) Uani 1 1 d U . . H23G H 1.1843 0.4098 0.9662 0.057 Uiso 1 1 calc R . . N2G N 1.1512(3) 0.4447(3) 0.90484(17) 0.0421(12) Uani 1 1 d U . . C24G C 1.2072(4) 0.4168(4) 0.8757(2) 0.0547(18) Uani 1 1 d U . . H281 H 1.1922 0.4284 0.8451 0.066 Uiso 1 1 calc R . . H282 H 1.2079 0.3656 0.8750 0.066 Uiso 1 1 calc R . . C25G C 1.2879(4) 0.4469(4) 0.8918(2) 0.0563(18) Uani 1 1 d U . . H25I H 1.2848 0.4977 0.8988 0.068 Uiso 1 1 calc R . . H25J H 1.3071 0.4270 0.9194 0.068 Uiso 1 1 calc R . . C26G C 1.3432(5) 0.4315(4) 0.8579(3) 0.068(2) Uani 1 1 d U . . H26I H 1.3495 0.3807 0.8525 0.081 Uiso 1 1 calc R . . H26J H 1.3223 0.4482 0.8296 0.081 Uiso 1 1 calc R . . C27G C 1.4198(5) 0.4654(5) 0.8725(3) 0.079(3) Uani 1 1 d U . . H27M H 1.4540 0.4546 0.8494 0.118 Uiso 1 1 calc R . . H27N H 1.4414 0.4479 0.9000 0.118 Uiso 1 1 calc R . . H27O H 1.4139 0.5158 0.8775 0.118 Uiso 1 1 calc R . . C21H C 0.8283(4) 0.6593(3) 0.8853(2) 0.0387(14) Uani 1 1 d U D . H21H H 0.8353 0.6406 0.8559 0.046 Uiso 1 1 calc R . . N1H N 0.8651(3) 0.6385(3) 0.92130(16) 0.0428(12) Uani 1 1 d U . . C22H C 0.8385(4) 0.6781(4) 0.9561(2) 0.0516(17) Uani 1 1 d U . . H22H H 0.8547 0.6748 0.9865 0.062 Uiso 1 1 calc R . . C23H C 0.7857(4) 0.7226(4) 0.9409(2) 0.0501(17) Uani 1 1 d U D . H23H H 0.7585 0.7556 0.9583 0.060 Uiso 1 1 calc R . . N2H N 0.7790(3) 0.7110(3) 0.89549(16) 0.0423(12) Uani 1 1 d U . . C24H C 0.7259(4) 0.7448(4) 0.8647(2) 0.0546(17) Uani 0.50 1 d PU D 1 H24K H 0.7504 0.7513 0.8376 0.065 Uiso 0.50 1 calc PR D 1 H24L H 0.7129 0.7910 0.8787 0.065 Uiso 0.50 1 calc PR D 1 C25H C 0.6519(13) 0.6998(11) 0.8522(7) 0.057(4) Uani 0.50 1 d PU D 1 H25K H 0.6167 0.7243 0.8319 0.069 Uiso 0.50 1 calc PR D 1 H25L H 0.6653 0.6555 0.8357 0.069 Uiso 0.50 1 calc PR D 1 C26H C 0.6112(8) 0.6840(7) 0.8901(5) 0.052(3) Uani 0.50 1 d PU D 1 H26K H 0.6019 0.7279 0.9083 0.062 Uiso 0.50 1 calc PR D 1 H26L H 0.6444 0.6553 0.9089 0.062 Uiso 0.50 1 calc PR D 1 C27H C 0.5357(15) 0.6460(14) 0.8766(7) 0.075(6) Uani 0.50 1 d PU D 1 H27P H 0.5111 0.6387 0.9032 0.113 Uiso 0.50 1 calc PR D 1 H27Q H 0.5447 0.6010 0.8602 0.113 Uiso 0.50 1 calc PR D 1 H27R H 0.5027 0.6737 0.8577 0.113 Uiso 0.50 1 calc PR D 1 C24Z C 0.7259(4) 0.7448(4) 0.8647(2) 0.0546(17) Uani 0.50 1 d PU D 2 H24M H 0.7320 0.7956 0.8722 0.065 Uiso 0.50 1 calc PR D 2 H24N H 0.7413 0.7336 0.8344 0.065 Uiso 0.50 1 calc PR D 2 C25Z C 0.6460(13) 0.7271(10) 0.8637(8) 0.059(4) Uani 0.50 1 d PU D 2 H25M H 0.6162 0.7547 0.8426 0.071 Uiso 0.50 1 calc PR D 2 H25N H 0.6294 0.7400 0.8935 0.071 Uiso 0.50 1 calc PR D 2 C26Z C 0.6283(11) 0.6504(9) 0.8502(6) 0.070(4) Uani 0.50 1 d PU D 2 H26M H 0.6422 0.6385 0.8196 0.084 Uiso 0.50 1 calc PR D 2 H26N H 0.6609 0.6229 0.8700 0.084 Uiso 0.50 1 calc PR D 2 C27Z C 0.5456(17) 0.6291(17) 0.8516(8) 0.107(11) Uani 0.50 1 d PU D 2 H27S H 0.5395 0.5791 0.8431 0.160 Uiso 0.50 1 calc PR D 2 H27T H 0.5129 0.6541 0.8308 0.160 Uiso 0.50 1 calc PR D 2 H27U H 0.5312 0.6405 0.8817 0.160 Uiso 0.50 1 calc PR D 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 0.0575(3) 0.0445(3) 0.0216(2) 0.0069(2) 0.0086(2) 0.0252(2) Ag2 0.0229(2) 0.0234(2) 0.0200(2) 0.00092(15) 0.00198(15) -0.00105(16) Ag3 0.0469(3) 0.0424(3) 0.0215(2) -0.00284(19) -0.00317(19) 0.0153(2) Ag4 0.0269(2) 0.0242(2) 0.0192(2) 0.00124(16) 0.00208(16) 0.00177(16) O1A 0.042(2) 0.053(3) 0.021(2) 0.0045(18) 0.0040(17) 0.014(2) O2A 0.030(2) 0.045(2) 0.025(2) -0.0049(17) 0.0057(16) 0.0046(18) C1A 0.035(3) 0.029(3) 0.025(3) 0.004(2) 0.003(2) 0.005(2) C2A 0.030(3) 0.027(3) 0.024(3) 0.002(2) 0.002(2) 0.010(2) C3A 0.034(3) 0.035(3) 0.024(3) 0.007(2) 0.004(2) 0.015(2) C4A 0.039(3) 0.037(3) 0.037(3) 0.006(3) 0.009(3) 0.006(3) C5A 0.050(4) 0.044(4) 0.051(4) 0.011(3) 0.004(3) -0.001(3) C6A 0.046(4) 0.053(4) 0.065(5) 0.023(3) 0.019(3) 0.006(3) C7A 0.050(4) 0.052(4) 0.044(4) 0.016(3) 0.023(3) 0.012(3) C8A 0.043(3) 0.039(3) 0.031(3) 0.010(2) 0.009(3) 0.017(2) C9A 0.044(3) 0.046(3) 0.021(3) 0.005(2) 0.009(2) 0.017(3) C10A 0.037(3) 0.036(3) 0.026(3) 0.003(2) 0.001(2) 0.016(2) C11A 0.047(4) 0.042(3) 0.026(3) -0.002(2) -0.001(3) 0.017(3) C12A 0.058(4) 0.035(4) 0.044(4) -0.010(3) 0.002(3) 0.004(3) C13A 0.063(5) 0.037(4) 0.048(4) 0.000(3) 0.013(3) -0.003(3) C14A 0.043(4) 0.039(3) 0.034(3) 0.005(3) 0.008(3) 0.003(3) C15A 0.033(3) 0.034(3) 0.028(3) 0.004(2) 0.003(2) 0.015(2) O1B 0.033(2) 0.060(3) 0.031(2) 0.0083(19) -0.0028(17) 0.0113(19) O2B 0.041(2) 0.065(3) 0.025(2) -0.001(2) -0.0036(17) 0.016(2) C1B 0.029(3) 0.031(3) 0.027(3) 0.007(2) 0.001(2) 0.000(2) C2B 0.025(3) 0.035(3) 0.020(3) -0.001(2) 0.002(2) 0.009(2) C3B 0.025(3) 0.039(3) 0.031(3) -0.003(2) 0.002(2) 0.006(2) C4B 0.035(3) 0.044(4) 0.040(3) 0.007(3) 0.004(3) 0.001(3) C5B 0.043(4) 0.047(4) 0.067(5) 0.008(3) -0.001(3) -0.007(3) C6B 0.040(4) 0.059(5) 0.075(5) 0.005(4) -0.010(3) -0.009(3) C7B 0.034(4) 0.057(4) 0.054(4) 0.000(3) -0.014(3) -0.002(3) C8B 0.026(3) 0.042(3) 0.031(3) -0.003(2) 0.001(2) 0.007(2) C9B 0.031(3) 0.046(3) 0.030(3) 0.000(3) -0.005(2) 0.009(3) C10B 0.028(3) 0.041(3) 0.028(3) 0.005(2) 0.002(2) 0.011(2) C11B 0.043(4) 0.046(3) 0.028(3) 0.012(3) 0.001(3) 0.014(3) C12B 0.051(4) 0.042(4) 0.038(4) 0.009(3) 0.005(3) 0.009(3) C13B 0.040(4) 0.046(4) 0.043(4) 0.006(3) 0.002(3) -0.007(3) C14B 0.032(3) 0.042(3) 0.038(3) 0.006(3) -0.005(3) 0.004(3) C15B 0.023(3) 0.035(3) 0.024(3) 0.000(2) 0.001(2) 0.007(2) O1C 0.054(3) 0.036(2) 0.023(2) -0.0028(16) 0.0068(18) 0.0038(19) O2C 0.053(3) 0.039(2) 0.028(2) -0.0077(17) 0.0016(18) 0.016(2) C1C 0.040(3) 0.031(3) 0.024(3) -0.005(2) 0.006(2) -0.001(2) C2C 0.047(3) 0.027(3) 0.020(3) 0.000(2) 0.005(2) 0.007(2) C3C 0.039(3) 0.032(3) 0.021(3) 0.004(2) 0.001(2) 0.011(2) C4C 0.040(3) 0.046(4) 0.028(3) 0.004(3) 0.005(2) 0.006(3) C5C 0.047(4) 0.048(4) 0.045(4) 0.006(3) -0.003(3) -0.001(3) C6C 0.035(4) 0.062(5) 0.056(4) 0.013(3) 0.011(3) 0.007(3) C7C 0.044(4) 0.063(4) 0.040(4) 0.009(3) 0.013(3) 0.013(3) C8C 0.043(3) 0.037(3) 0.023(3) 0.004(2) 0.004(2) 0.015(2) C9C 0.056(4) 0.040(3) 0.022(3) 0.002(2) 0.009(3) 0.016(3) C10C 0.056(4) 0.028(3) 0.028(3) -0.003(2) 0.003(3) 0.007(3) C11C 0.080(5) 0.042(4) 0.029(3) -0.006(3) -0.001(3) 0.004(3) C12C 0.073(5) 0.048(4) 0.046(4) -0.008(3) -0.010(4) -0.010(4) C13C 0.049(4) 0.041(4) 0.065(5) -0.008(3) -0.004(3) -0.008(3) C14C 0.056(4) 0.038(4) 0.042(4) -0.005(3) 0.009(3) 0.001(3) C15C 0.044(3) 0.030(3) 0.027(3) 0.001(2) 0.006(2) 0.011(2) O1D 0.091(4) 0.057(3) 0.026(2) 0.010(2) 0.006(2) 0.042(3) O2D 0.111(4) 0.069(3) 0.023(2) 0.010(2) 0.012(3) 0.054(3) C1D 0.040(3) 0.033(3) 0.026(3) 0.009(2) 0.005(2) 0.006(2) C2D 0.041(3) 0.026(3) 0.024(3) 0.005(2) 0.001(2) 0.011(2) C3D 0.040(3) 0.032(3) 0.031(3) 0.009(2) 0.005(2) 0.007(2) C4D 0.043(4) 0.041(4) 0.053(4) 0.011(3) 0.004(3) 0.006(3) C5D 0.045(4) 0.048(4) 0.096(6) 0.024(4) 0.011(4) 0.002(3) C6D 0.059(5) 0.064(5) 0.110(6) 0.046(5) 0.034(4) 0.015(4) C7D 0.079(5) 0.064(5) 0.054(4) 0.039(4) 0.025(4) 0.028(4) C8D 0.053(4) 0.049(4) 0.032(3) 0.018(3) 0.006(3) 0.020(3) C9D 0.067(4) 0.052(4) 0.027(3) 0.008(3) -0.003(3) 0.023(3) C10D 0.047(4) 0.039(4) 0.042(3) -0.009(3) -0.011(3) 0.014(3) C11D 0.060(4) 0.053(5) 0.070(5) -0.013(4) -0.026(4) 0.014(3) C12D 0.049(5) 0.048(5) 0.113(7) -0.012(4) -0.019(4) 0.002(3) C13D 0.053(4) 0.045(4) 0.125(7) 0.018(5) 0.005(5) -0.007(4) C14D 0.052(4) 0.042(4) 0.075(5) 0.011(4) 0.009(3) 0.000(3) C15D 0.036(3) 0.028(3) 0.042(3) 0.003(2) 0.003(2) 0.012(2) O1E 0.046(2) 0.042(2) 0.033(2) 0.0077(18) -0.0105(18) -0.023(2) O2E 0.035(2) 0.038(2) 0.034(2) 0.0079(18) -0.0006(17) -0.0090(18) C1E 0.027(3) 0.036(3) 0.022(3) -0.006(2) 0.003(2) -0.009(2) C2E 0.040(3) 0.041(3) 0.015(3) 0.000(2) 0.001(2) -0.016(2) C3E 0.033(3) 0.039(3) 0.023(3) -0.001(2) -0.001(2) -0.017(2) C4E 0.036(3) 0.042(3) 0.044(4) 0.006(3) -0.004(3) -0.007(3) C5E 0.047(4) 0.057(4) 0.050(4) -0.001(3) 0.001(3) -0.001(3) C6E 0.062(5) 0.045(4) 0.070(5) -0.003(4) 0.001(4) -0.003(3) C7E 0.053(4) 0.035(3) 0.072(5) 0.009(3) -0.002(4) -0.010(3) C8E 0.047(3) 0.033(3) 0.039(4) 0.005(3) -0.002(3) -0.013(3) C9E 0.036(3) 0.046(3) 0.046(4) 0.004(3) 0.004(3) -0.020(3) C10E 0.036(3) 0.053(4) 0.036(3) -0.004(3) 0.004(3) -0.012(3) C11E 0.042(4) 0.070(4) 0.050(4) 0.003(4) 0.006(3) -0.013(3) C12E 0.039(4) 0.078(5) 0.058(5) -0.006(4) 0.011(3) 0.000(3) C13E 0.049(4) 0.058(4) 0.057(5) -0.009(4) 0.007(3) 0.006(3) C14E 0.048(4) 0.053(4) 0.032(3) -0.004(3) 0.006(3) -0.004(3) C15E 0.037(3) 0.044(3) 0.024(3) -0.002(3) 0.002(2) -0.010(2) O1F 0.048(2) 0.040(2) 0.028(2) -0.0035(17) 0.0107(18) -0.0197(19) O2F 0.040(2) 0.038(2) 0.028(2) -0.0039(17) 0.0087(17) -0.0114(18) C1F 0.039(3) 0.031(3) 0.025(3) 0.003(2) -0.001(2) -0.010(2) C2F 0.042(3) 0.044(3) 0.027(3) -0.002(3) 0.009(3) -0.023(2) C3F 0.061(4) 0.041(3) 0.024(3) 0.000(3) 0.009(3) -0.020(3) C4F 0.065(4) 0.053(4) 0.046(4) 0.016(3) 0.010(3) -0.006(3) C5F 0.101(6) 0.062(5) 0.049(5) 0.021(4) 0.009(4) 0.010(4) C6F 0.159(8) 0.048(5) 0.052(5) 0.015(4) 0.018(6) -0.002(5) C7F 0.140(6) 0.048(4) 0.061(5) 0.011(4) 0.021(6) -0.042(5) C8F 0.085(4) 0.050(4) 0.052(4) 0.006(3) 0.028(4) -0.039(3) C9F 0.080(4) 0.075(5) 0.057(5) -0.007(4) 0.033(4) -0.053(4) C10F 0.046(4) 0.089(5) 0.045(4) -0.008(4) 0.017(3) -0.032(3) C11F 0.042(4) 0.131(7) 0.066(6) -0.022(6) 0.015(4) -0.041(4) C12F 0.034(4) 0.162(9) 0.081(6) 0.006(7) 0.003(4) -0.008(5) C13F 0.063(5) 0.117(7) 0.057(5) 0.010(5) 0.016(4) 0.014(4) C14F 0.045(4) 0.075(4) 0.038(4) 0.003(3) 0.006(3) -0.009(3) C15F 0.045(3) 0.062(4) 0.035(4) 0.000(3) 0.008(3) -0.020(3) Ag5 0.0406(3) 0.0388(3) 0.0301(2) 0.00350(19) 0.00226(19) -0.0085(2) C21A 0.039(3) 0.048(4) 0.029(3) 0.008(3) 0.010(3) -0.007(3) N1A 0.035(3) 0.040(3) 0.033(3) 0.010(2) 0.004(2) -0.004(2) C22A 0.040(3) 0.039(3) 0.031(3) 0.009(2) 0.009(3) 0.003(3) C23A 0.031(3) 0.049(4) 0.032(3) 0.008(3) 0.008(2) 0.003(3) N2A 0.038(3) 0.042(3) 0.034(3) 0.012(2) 0.004(2) -0.006(2) C24A 0.085(6) 0.059(4) 0.046(4) -0.004(3) 0.008(4) -0.028(4) C25A 0.123(8) 0.053(4) 0.074(6) 0.007(4) -0.005(5) -0.021(5) C26A 0.102(7) 0.077(6) 0.082(7) -0.006(5) 0.018(6) -0.014(5) C27A 0.087(7) 0.099(7) 0.108(8) -0.001(6) 0.026(6) 0.014(6) C21B 0.041(3) 0.039(3) 0.025(3) 0.000(2) 0.002(2) -0.002(3) N1B 0.038(3) 0.033(3) 0.030(3) 0.000(2) -0.001(2) -0.006(2) C22B 0.050(4) 0.047(4) 0.021(3) -0.002(3) -0.001(3) -0.011(3) C23B 0.044(4) 0.045(4) 0.031(3) -0.004(3) -0.002(3) -0.013(3) N2B 0.045(3) 0.042(3) 0.029(3) -0.002(2) 0.007(2) -0.010(2) C24B 0.050(4) 0.050(4) 0.039(4) 0.004(3) 0.008(3) -0.014(3) C25B 0.056(4) 0.047(4) 0.040(4) 0.004(3) 0.008(3) -0.016(3) C26B 0.060(4) 0.047(4) 0.053(4) 0.008(3) -0.005(4) -0.013(3) C27B 0.074(5) 0.050(4) 0.073(6) 0.006(4) -0.004(4) -0.004(4) Ag6 0.0475(3) 0.0439(3) 0.0302(3) 0.0018(2) 0.0039(2) -0.0075(2) C21C 0.041(3) 0.044(4) 0.026(3) 0.000(3) -0.009(2) -0.004(3) N1C 0.048(3) 0.045(3) 0.032(3) 0.007(2) -0.006(2) -0.005(2) C22C 0.053(4) 0.058(4) 0.029(3) 0.001(3) -0.005(3) -0.014(3) C23C 0.055(4) 0.054(4) 0.033(3) 0.003(3) -0.016(3) -0.016(3) N2C 0.045(3) 0.048(3) 0.032(3) 0.002(2) -0.008(2) -0.011(2) C24C 0.062(4) 0.056(4) 0.041(4) 0.013(3) -0.003(3) -0.012(3) C25C 0.080(5) 0.105(6) 0.083(6) 0.049(5) 0.026(4) 0.012(5) C26C 0.076(9) 0.080(11) 0.093(12) 0.047(9) 0.030(8) 0.017(8) C27C 0.091(15) 0.075(15) 0.13(3) 0.058(18) 0.068(18) 0.019(11) C25X 0.080(5) 0.105(6) 0.083(6) 0.049(5) 0.026(4) 0.012(5) C26X 0.077(9) 0.074(8) 0.032(7) 0.020(7) 0.005(7) -0.002(7) C27X 0.101(13) 0.113(18) 0.09(2) 0.056(19) 0.044(17) 0.027(12) C21D 0.047(4) 0.046(4) 0.030(3) 0.008(3) 0.010(3) 0.002(3) N1D 0.049(3) 0.045(3) 0.031(3) 0.004(2) 0.009(2) 0.000(2) C22D 0.057(4) 0.050(4) 0.028(3) 0.006(3) 0.009(3) 0.001(3) C23D 0.052(4) 0.051(4) 0.038(3) 0.018(3) 0.014(3) 0.000(3) N2D 0.044(3) 0.049(3) 0.033(3) 0.006(2) 0.008(2) 0.002(2) C24D 0.051(4) 0.068(5) 0.036(4) 0.003(3) 0.005(3) -0.005(3) C25D 0.054(4) 0.046(4) 0.051(4) 0.013(3) 0.003(3) -0.003(3) C26D 0.055(4) 0.060(5) 0.061(5) 0.008(4) 0.003(3) -0.002(4) C27D 0.049(4) 0.079(6) 0.093(7) 0.005(5) 0.006(4) 0.003(4) Ag7 0.0533(3) 0.0413(3) 0.0234(2) 0.00702(19) -0.0065(2) -0.0196(2) Ag8 0.0232(2) 0.0236(2) 0.0206(2) 0.00137(15) 0.00015(15) 0.00108(16) Ag9 0.0533(3) 0.0472(3) 0.0223(2) -0.0055(2) 0.0087(2) -0.0222(2) Ag10 0.0271(2) 0.0247(2) 0.0199(2) 0.00187(16) 0.00025(16) -0.00153(16) O1G 0.040(2) 0.055(3) 0.021(2) 0.0003(18) 0.0003(17) -0.014(2) O2G 0.032(2) 0.060(3) 0.029(2) -0.0071(19) -0.0020(16) -0.014(2) C1G 0.028(3) 0.023(3) 0.025(3) -0.002(2) -0.001(2) -0.003(2) C2G 0.020(3) 0.033(3) 0.024(3) -0.001(2) 0.002(2) -0.007(2) C3G 0.023(3) 0.033(3) 0.024(3) 0.004(2) 0.004(2) -0.008(2) C4G 0.035(3) 0.036(3) 0.028(3) 0.004(2) 0.000(2) -0.007(2) C5G 0.042(4) 0.033(3) 0.043(4) -0.004(3) -0.001(3) 0.001(3) C6G 0.048(4) 0.037(3) 0.043(4) -0.008(3) 0.004(3) -0.012(3) C7G 0.037(3) 0.039(3) 0.033(3) -0.005(3) 0.005(3) -0.014(3) C8G 0.033(3) 0.036(3) 0.023(3) 0.000(2) 0.002(2) -0.012(2) C9G 0.032(3) 0.045(3) 0.024(3) 0.003(2) -0.004(2) -0.013(2) C10G 0.028(3) 0.043(3) 0.032(3) 0.004(2) -0.003(2) -0.005(2) C11G 0.032(3) 0.052(4) 0.046(4) 0.008(3) -0.012(3) -0.001(3) C12G 0.043(4) 0.051(4) 0.071(5) 0.015(3) -0.016(3) 0.006(3) C13G 0.043(4) 0.036(4) 0.064(4) 0.000(3) -0.001(3) 0.005(3) C14G 0.038(3) 0.038(3) 0.040(4) -0.001(3) 0.002(3) -0.002(3) C15G 0.023(3) 0.036(3) 0.028(3) 0.001(2) 0.002(2) -0.007(2) O1H 0.034(2) 0.052(3) 0.027(2) 0.0066(18) 0.0080(16) -0.0056(19) O2H 0.052(3) 0.068(3) 0.023(2) -0.004(2) 0.0103(19) -0.021(2) C1H 0.037(3) 0.029(3) 0.026(3) 0.004(2) 0.007(2) -0.005(2) C2H 0.032(3) 0.038(3) 0.020(3) -0.005(2) 0.004(2) -0.014(2) C3H 0.032(3) 0.044(3) 0.020(3) -0.001(2) 0.004(2) -0.012(2) C4H 0.045(4) 0.048(4) 0.035(3) 0.009(3) 0.015(3) 0.001(3) C5H 0.061(5) 0.045(4) 0.048(4) 0.012(3) 0.011(3) 0.000(3) C6H 0.060(5) 0.054(4) 0.040(4) 0.015(3) 0.003(3) -0.009(3) C7H 0.051(4) 0.056(4) 0.025(3) 0.005(3) 0.003(3) -0.019(3) C8H 0.037(3) 0.042(3) 0.027(3) 0.002(2) 0.005(2) -0.019(2) C9H 0.041(3) 0.051(4) 0.028(3) -0.010(3) 0.013(3) -0.019(3) C10H 0.040(3) 0.038(3) 0.036(3) -0.010(2) 0.014(3) -0.018(2) C11H 0.048(4) 0.049(4) 0.047(4) -0.010(3) 0.021(3) -0.017(3) C12H 0.044(4) 0.046(4) 0.060(4) -0.011(3) 0.016(3) -0.010(3) C13H 0.056(4) 0.039(4) 0.053(4) 0.000(3) 0.008(3) -0.005(3) C14H 0.047(4) 0.039(3) 0.036(3) -0.002(3) 0.007(3) -0.009(3) C15H 0.036(3) 0.040(3) 0.024(3) -0.005(2) 0.002(2) -0.012(2) O1I 0.057(3) 0.042(2) 0.0179(19) -0.0018(17) 0.0013(18) -0.014(2) O2I 0.057(3) 0.044(2) 0.029(2) -0.0080(18) 0.0053(19) -0.025(2) C1I 0.036(3) 0.031(3) 0.023(3) -0.005(2) -0.002(2) -0.005(2) C2I 0.040(3) 0.027(3) 0.021(3) 0.002(2) 0.003(2) -0.011(2) C3I 0.041(3) 0.033(3) 0.025(3) 0.006(2) -0.001(2) -0.012(2) C4I 0.044(3) 0.041(4) 0.033(3) 0.004(3) 0.008(3) -0.002(3) C5I 0.046(4) 0.055(4) 0.044(4) 0.013(3) 0.009(3) -0.002(3) C6I 0.041(4) 0.068(5) 0.060(5) 0.020(4) -0.002(3) -0.003(3) C7I 0.041(3) 0.057(4) 0.045(4) 0.013(3) -0.011(3) -0.010(3) C8I 0.042(3) 0.037(3) 0.033(3) 0.009(2) -0.007(3) -0.013(3) C9I 0.057(4) 0.043(4) 0.029(3) 0.004(3) -0.011(3) -0.018(3) C10I 0.059(4) 0.034(3) 0.023(3) 0.001(2) -0.004(3) -0.012(3) C11I 0.084(5) 0.040(4) 0.034(4) -0.010(3) 0.002(3) -0.009(3) C12I 0.092(5) 0.041(4) 0.046(4) -0.008(3) 0.016(4) 0.006(4) C13I 0.061(4) 0.042(4) 0.067(5) -0.009(3) 0.008(3) 0.005(3) C14I 0.052(4) 0.038(4) 0.040(4) -0.007(3) 0.005(3) -0.007(3) C15I 0.050(3) 0.028(3) 0.028(3) -0.001(2) 0.000(2) -0.013(3) O1J 0.074(3) 0.052(3) 0.027(2) 0.0117(19) -0.004(2) -0.033(2) O2J 0.101(4) 0.066(3) 0.030(2) 0.018(2) -0.014(2) -0.047(3) C1J 0.041(3) 0.037(3) 0.030(3) 0.009(2) 0.001(2) -0.003(3) C2J 0.040(3) 0.027(3) 0.030(3) 0.010(2) -0.002(2) -0.010(2) C3J 0.039(3) 0.029(3) 0.024(3) 0.004(2) 0.002(2) -0.005(2) C4J 0.042(4) 0.032(3) 0.048(4) 0.012(3) 0.011(3) -0.004(3) C5J 0.048(4) 0.051(4) 0.079(5) 0.023(4) 0.010(4) 0.000(3) C6J 0.051(4) 0.065(5) 0.082(5) 0.030(4) -0.008(4) 0.008(4) C7J 0.067(5) 0.065(5) 0.042(4) 0.030(4) -0.010(3) -0.004(4) C8J 0.052(4) 0.040(4) 0.031(3) 0.009(3) 0.000(3) -0.012(3) C9J 0.066(4) 0.044(4) 0.027(3) 0.003(3) 0.011(3) -0.019(3) C10J 0.053(4) 0.037(4) 0.055(4) -0.008(3) 0.026(3) -0.015(3) C11J 0.080(5) 0.040(4) 0.076(5) -0.004(4) 0.039(4) -0.006(3) C12J 0.070(5) 0.052(5) 0.121(7) 0.000(5) 0.044(5) 0.000(4) C13J 0.062(5) 0.045(5) 0.139(7) 0.023(5) 0.020(5) 0.013(4) C14J 0.051(4) 0.047(4) 0.104(6) 0.026(4) 0.013(4) -0.001(3) C15J 0.046(4) 0.025(3) 0.056(4) 0.004(3) 0.009(3) -0.005(3) O1K 0.052(3) 0.040(2) 0.035(2) -0.0039(19) -0.0107(19) 0.021(2) O2K 0.037(2) 0.055(3) 0.035(2) -0.006(2) -0.0051(18) 0.016(2) C1K 0.042(3) 0.047(4) 0.030(3) 0.006(3) 0.004(3) 0.018(3) C2K 0.035(3) 0.052(3) 0.034(3) 0.002(3) 0.000(3) 0.018(3) C3K 0.042(3) 0.066(4) 0.032(3) 0.004(3) 0.000(3) 0.015(3) C4K 0.039(4) 0.079(5) 0.044(4) 0.006(4) -0.003(3) 0.008(3) C5K 0.047(4) 0.104(6) 0.056(5) 0.008(5) 0.005(4) -0.008(4) C6K 0.031(4) 0.132(7) 0.091(7) 0.007(6) 0.008(4) 0.004(4) C7K 0.044(4) 0.124(6) 0.068(6) -0.005(6) 0.006(4) 0.028(4) C8K 0.041(4) 0.086(5) 0.049(4) 0.008(4) 0.004(3) 0.030(3) C9K 0.070(5) 0.072(5) 0.060(5) 0.009(4) 0.002(4) 0.043(4) C10K 0.073(4) 0.059(4) 0.041(4) 0.006(3) 0.006(4) 0.034(3) C11K 0.107(6) 0.057(4) 0.066(5) 0.014(4) 0.008(5) 0.040(4) C12K 0.111(7) 0.052(5) 0.061(5) 0.013(4) -0.004(5) 0.013(4) C13K 0.085(5) 0.061(4) 0.040(4) 0.018(4) 0.001(4) 0.007(4) C14K 0.057(4) 0.053(4) 0.033(3) 0.014(3) 0.000(3) 0.008(3) C15K 0.051(4) 0.049(3) 0.027(3) 0.009(3) -0.001(3) 0.021(3) O1L 0.039(2) 0.034(2) 0.027(2) 0.0019(16) 0.0025(16) 0.0066(17) O2L 0.048(2) 0.039(2) 0.026(2) 0.0095(17) 0.0143(18) 0.0200(19) C1L 0.022(3) 0.035(3) 0.022(3) 0.000(2) 0.001(2) 0.007(2) C2L 0.036(3) 0.038(3) 0.021(3) 0.004(2) 0.009(2) 0.013(2) C3L 0.035(3) 0.043(3) 0.029(3) 0.004(3) 0.008(2) 0.014(2) C4L 0.042(3) 0.055(4) 0.036(4) -0.003(3) 0.007(3) 0.001(3) C5L 0.047(4) 0.065(4) 0.062(5) -0.007(4) 0.000(4) -0.006(3) C6L 0.041(4) 0.093(6) 0.074(6) -0.013(5) 0.005(4) 0.008(4) C7L 0.039(4) 0.083(5) 0.055(5) 0.009(4) 0.006(3) 0.021(3) C8L 0.043(3) 0.053(4) 0.031(3) 0.001(3) 0.003(3) 0.017(3) C9L 0.047(4) 0.049(4) 0.053(4) 0.007(3) 0.005(3) 0.026(3) C10L 0.057(4) 0.029(3) 0.032(3) 0.001(3) 0.007(3) 0.013(3) C11L 0.072(4) 0.040(4) 0.065(5) 0.006(4) 0.017(4) 0.012(3) C12L 0.084(5) 0.030(3) 0.064(5) -0.004(3) 0.013(4) -0.003(3) C13L 0.063(4) 0.045(4) 0.048(4) -0.004(3) 0.015(3) -0.003(3) C14L 0.051(4) 0.039(3) 0.037(4) 0.002(3) 0.011(3) 0.009(3) C15L 0.044(3) 0.037(3) 0.020(3) 0.000(2) 0.010(2) 0.015(2) Ag11 0.0393(3) 0.0410(3) 0.0308(2) 0.0013(2) 0.00289(19) 0.0085(2) C21E 0.041(4) 0.044(4) 0.042(4) -0.004(3) 0.010(3) 0.006(3) N1E 0.036(3) 0.038(3) 0.035(3) -0.003(2) 0.007(2) 0.001(2) C22E 0.033(3) 0.051(4) 0.035(3) -0.007(3) 0.007(3) 0.001(3) C23E 0.036(3) 0.043(4) 0.040(3) -0.013(3) 0.010(3) 0.006(3) N2E 0.037(3) 0.043(3) 0.044(3) -0.001(2) 0.009(2) 0.008(2) C24E 0.085(6) 0.072(4) 0.069(5) 0.024(4) 0.030(4) 0.036(4) C25E 0.087(10) 0.072(7) 0.061(9) 0.043(6) 0.034(7) 0.028(7) C26Y 0.082(9) 0.069(7) 0.059(8) 0.027(6) 0.025(7) 0.024(6) C27E 0.078(11) 0.068(9) 0.099(15) 0.035(9) 0.030(9) 0.027(8) C24Y 0.085(6) 0.072(4) 0.069(5) 0.024(4) 0.030(4) 0.036(4) C25Y 0.069(9) 0.069(7) 0.079(12) 0.020(9) -0.001(10) 0.036(8) C26E 0.069(10) 0.061(9) 0.075(13) 0.015(10) 0.001(11) 0.036(7) C27Y 0.074(15) 0.070(11) 0.074(17) 0.031(12) 0.023(13) 0.025(11) C21F 0.036(3) 0.037(3) 0.029(3) 0.009(2) 0.003(2) 0.007(2) N1F 0.035(3) 0.040(3) 0.029(3) 0.004(2) 0.002(2) 0.004(2) C22F 0.057(4) 0.053(4) 0.021(3) 0.003(3) -0.006(3) 0.013(3) C23F 0.051(4) 0.051(4) 0.026(3) 0.007(3) -0.002(3) 0.012(3) N2F 0.037(3) 0.041(3) 0.025(2) 0.010(2) 0.006(2) 0.010(2) C24F 0.045(4) 0.048(4) 0.031(3) 0.004(3) 0.013(3) 0.014(3) C25F 0.049(4) 0.044(3) 0.038(4) 0.003(3) 0.007(3) 0.017(3) C26F 0.052(4) 0.052(4) 0.052(4) 0.005(3) 0.005(3) 0.014(3) C27F 0.075(6) 0.047(4) 0.094(7) 0.003(4) 0.009(5) -0.002(4) Ag12 0.0488(3) 0.0427(3) 0.0303(3) 0.0030(2) 0.0015(2) 0.0050(2) C21G 0.045(4) 0.043(4) 0.035(3) 0.014(3) 0.001(3) -0.001(3) N1G 0.050(3) 0.042(3) 0.035(3) 0.005(2) -0.007(2) 0.003(2) C22G 0.049(4) 0.053(4) 0.032(3) 0.012(3) -0.005(3) -0.002(3) C23G 0.049(4) 0.055(4) 0.037(3) 0.012(3) -0.006(3) 0.006(3) N2G 0.043(3) 0.046(3) 0.036(3) 0.009(2) -0.007(2) 0.003(2) C24G 0.054(4) 0.069(5) 0.041(4) 0.009(3) 0.000(3) 0.010(3) C25G 0.059(4) 0.055(4) 0.058(5) 0.015(4) 0.008(3) 0.009(4) C26G 0.064(5) 0.069(5) 0.072(6) 0.012(4) 0.016(4) 0.013(4) C27G 0.062(5) 0.081(6) 0.095(7) 0.003(5) 0.018(5) 0.004(4) C21H 0.046(4) 0.043(4) 0.027(3) -0.002(3) 0.010(3) 0.000(3) N1H 0.050(3) 0.051(3) 0.027(3) 0.002(2) 0.008(2) 0.003(2) C22H 0.066(5) 0.064(5) 0.027(3) 0.002(3) 0.014(3) 0.011(3) C23H 0.063(5) 0.059(4) 0.030(3) 0.003(3) 0.015(3) 0.015(3) N2H 0.048(3) 0.052(3) 0.030(3) 0.007(2) 0.016(2) 0.010(2) C24H 0.069(4) 0.057(4) 0.041(4) 0.017(3) 0.013(3) 0.015(3) C25H 0.068(8) 0.058(11) 0.046(10) 0.013(9) -0.003(6) 0.021(8) C26H 0.063(7) 0.030(7) 0.064(9) 0.016(6) 0.007(6) 0.014(6) C27H 0.060(10) 0.073(13) 0.091(18) 0.024(14) -0.020(11) 0.008(8) C24Z 0.069(4) 0.057(4) 0.041(4) 0.017(3) 0.013(3) 0.015(3) C25Z 0.064(6) 0.057(10) 0.058(11) 0.011(8) 0.009(8) 0.020(8) C26Z 0.089(10) 0.058(9) 0.065(10) 0.021(8) 0.003(9) -0.004(7) C27Z 0.084(12) 0.12(2) 0.12(2) 0.08(2) -0.029(16) -0.023(14) _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 O1A 2.207(4) . ? Ag1 O2D 2.217(4) . ? Ag1 Ag4 2.8750(6) . ? Ag1 Ag2 2.9028(6) . ? Ag2 O1E 2.222(4) . ? Ag2 O1F 2.226(4) . ? Ag2 O2A 2.335(4) . ? Ag2 O1B 2.357(4) . ? Ag2 Ag4 2.8365(5) . ? Ag2 Ag3 2.8770(6) . ? Ag3 O1C 2.174(4) . ? Ag3 O2B 2.192(4) . ? Ag3 Ag4 2.8949(6) . ? Ag4 O1D 2.275(4) . ? Ag4 O2C 2.304(4) . ? Ag4 O2F 2.354(4) . ? Ag4 O2E 2.355(4) . ? O1A C1A 1.266(6) . ? O2A C1A 1.247(6) . ? O2A Ag5 2.696(4) . ? C1A C2A 1.516(7) . ? C2A C15A 1.410(8) . ? C2A C3A 1.416(8) . ? C3A C4A 1.416(8) . ? C3A C8A 1.436(8) . ? C4A C5A 1.347(9) . ? C5A C6A 1.420(9) . ? C6A C7A 1.349(10) . ? C7A C8A 1.422(9) . ? C8A C9A 1.394(9) . ? C9A C10A 1.388(8) . ? C10A C11A 1.422(8) . ? C10A C15A 1.431(8) . ? C11A C12A 1.334(9) . ? C12A C13A 1.411(9) . ? C13A C14A 1.373(9) . ? C14A C15A 1.430(8) . ? O1B C1B 1.249(6) . ? O1B Ag5 2.809(4) . ? O2B C1B 1.248(7) . ? C1B C2B 1.505(7) . ? C2B C3B 1.389(8) . ? C2B C15B 1.413(8) . ? C3B C4B 1.433(8) . ? C3B C8B 1.449(8) . ? C4B C5B 1.359(9) . ? C5B C6B 1.403(10) . ? C6B C7B 1.347(10) . ? C7B C8B 1.435(9) . ? C8B C9B 1.372(8) . ? C9B C10B 1.414(8) . ? C10B C11B 1.397(8) . ? C10B C15B 1.423(7) . ? C11B C12B 1.347(9) . ? C12B C13B 1.423(9) . ? C13B C14B 1.360(8) . ? C14B C15B 1.423(8) . ? O1C C1C 1.269(7) . ? O2C C1C 1.220(7) . ? O2C Ag6 2.756(4) . ? C1C C2C 1.522(7) . ? C2C C3C 1.392(8) . ? C2C C15C 1.402(8) . ? C3C C8C 1.430(8) . ? C3C C4C 1.430(8) . ? C4C C5C 1.342(9) . ? C5C C6C 1.421(9) . ? C6C C7C 1.352(10) . ? C7C C8C 1.430(9) . ? C8C C9C 1.403(9) . ? C9C C10C 1.377(9) . ? C10C C15C 1.438(8) . ? C10C C11C 1.444(9) . ? C11C C12C 1.324(10) . ? C12C C13C 1.396(10) . ? C13C C14C 1.363(9) . ? C14C C15C 1.428(9) . ? O1D C1D 1.230(7) . ? O1D Ag6 2.603(4) . ? O2D C1D 1.235(7) . ? C1D C2D 1.511(7) . ? C2D C15D 1.398(8) . ? C2D C3D 1.404(8) . ? C3D C8D 1.422(8) . ? C3D C4D 1.421(9) . ? C4D C5D 1.338(9) . ? C5D C6D 1.415(11) . ? C6D C7D 1.359(12) . ? C7D C8D 1.432(10) . ? C8D C9D 1.359(10) . ? C9D C10D 1.401(10) . ? C10D C11D 1.413(10) . ? C10D C15D 1.446(9) . ? C11D C12D 1.323(12) . ? C12D C13D 1.403(12) . ? C13D C14D 1.384(10) . ? C14D C15D 1.434(9) . ? O1E C1E 1.271(6) . ? O2E C1E 1.226(7) . ? C1E C2E 1.516(7) . ? C2E C3E 1.398(8) . ? C2E C15E 1.410(8) . ? C3E C4E 1.417(8) . ? C3E C8E 1.457(8) . ? C4E C5E 1.373(9) . ? C5E C6E 1.429(10) . ? C6E C7E 1.348(10) . ? C7E C8E 1.441(9) . ? C8E C9E 1.376(9) . ? C9E C10E 1.386(9) . ? C10E C11E 1.430(9) . ? C10E C15E 1.431(8) . ? C11E C12E 1.358(10) . ? C12E C13E 1.402(10) . ? C13E C14E 1.373(9) . ? C14E C15E 1.424(9) . ? O1F C1F 1.224(7) . ? O2F C1F 1.265(6) . ? C1F C2F 1.529(8) . ? C2F C15F 1.388(9) . ? C2F C3F 1.410(9) . ? C3F C4F 1.400(10) . ? C3F C8F 1.460(9) . ? C4F C5F 1.360(10) . ? C5F C6F 1.406(12) . ? C6F C7F 1.327(13) . ? C7F C8F 1.455(12) . ? C8F C9F 1.373(12) . ? C9F C10F 1.376(12) . ? C10F C11F 1.427(12) . ? C10F C15F 1.456(9) . ? C11F C12F 1.330(14) . ? C12F C13F 1.397(13) . ? C13F C14F 1.380(10) . ? C14F C15F 1.405(10) . ? Ag5 N1A 2.116(5) . ? Ag5 N1B 2.117(5) . ? C21A N1A 1.327(7) . ? C21A N2A 1.335(7) . ? N1A C22A 1.372(7) . ? C22A C23A 1.323(8) . ? C23A N2A 1.377(7) . ? N2A C24A 1.474(8) . ? C24A C25A 1.589(12) . ? C25A C26A 1.425(11) . ? C26A C27A 1.483(13) . ? C21B N1B 1.314(7) . ? C21B N2B 1.338(7) . ? N1B C22B 1.376(7) . ? C22B C23B 1.346(8) . ? C23B N2B 1.374(7) . ? N2B C24B 1.462(8) . ? C24B C25B 1.514(9) . ? C25B C26B 1.488(9) . ? C26B C27B 1.535(10) . ? Ag6 N1D 2.131(5) . ? Ag6 N1C 2.131(5) . ? C21C N1C 1.326(8) . ? C21C N2C 1.346(8) . ? N1C C22C 1.372(8) . ? C22C C23C 1.340(9) . ? C23C N2C 1.378(8) . ? N2C C24C 1.462(8) . ? C24C C25C 1.484(11) . ? C25C C26C 1.395(18) . ? C26C C27C 1.52(4) . ? C26X C27X 1.57(4) . ? C21D N1D 1.306(8) . ? C21D N2D 1.345(8) . ? N1D C22D 1.375(8) . ? C22D C23D 1.350(9) . ? C23D N2D 1.375(8) . ? N2D C24D 1.442(8) . ? C24D C25D 1.538(9) . ? C25D C26D 1.503(9) . ? C26D C27D 1.533(10) . ? Ag7 O1G 2.196(4) . ? Ag7 O2J 2.202(4) . ? Ag7 O1L 2.564(4) . ? Ag7 Ag10 2.8760(6) . ? Ag7 Ag8 2.9646(6) . ? Ag8 O1K 2.217(4) . ? Ag8 O2L 2.257(4) . ? Ag8 O2G 2.301(4) . ? Ag8 O1H 2.382(4) . ? Ag8 Ag10 2.8165(5) . ? Ag8 Ag9 2.8544(6) . ? Ag9 O1I 2.178(4) . ? Ag9 O2H 2.203(4) . ? Ag9 Ag10 2.9511(6) . ? Ag10 O2I 2.286(4) . ? Ag10 O1J 2.304(4) . ? Ag10 O2K 2.309(4) . ? Ag10 O1L 2.374(4) . ? O1G C1G 1.245(6) . ? O2G C1G 1.233(6) . ? O2G Ag11 2.847(4) . ? C1G C2G 1.519(7) . ? C2G C15G 1.400(8) . ? C2G C3G 1.403(8) . ? C3G C4G 1.413(8) . ? C3G C8G 1.447(7) . ? C4G C5G 1.352(8) . ? C5G C6G 1.420(8) . ? C6G C7G 1.353(9) . ? C7G C8G 1.420(8) . ? C8G C9G 1.380(8) . ? C9G C10G 1.379(8) . ? C10G C11G 1.415(8) . ? C10G C15G 1.454(8) . ? C11G C12G 1.362(10) . ? C12G C13G 1.412(10) . ? C13G C14G 1.359(9) . ? C14G C15G 1.409(8) . ? O1H C1H 1.243(7) . ? O1H Ag11 2.678(4) . ? O2H C1H 1.257(7) . ? C1H C2H 1.519(7) . ? C2H C15H 1.395(8) . ? C2H C3H 1.417(8) . ? C3H C4H 1.424(8) . ? C3H C8H 1.427(8) . ? C4H C5H 1.359(9) . ? C5H C6H 1.423(9) . ? C6H C7H 1.343(10) . ? C7H C8H 1.434(9) . ? C8H C9H 1.392(9) . ? C9H C10H 1.389(9) . ? C10H C11H 1.425(9) . ? C10H C15H 1.439(8) . ? C11H C12H 1.345(10) . ? C12H C13H 1.424(9) . ? C13H C14H 1.362(9) . ? C14H C15H 1.433(9) . ? O1I C1I 1.261(7) . ? O2I C1I 1.236(7) . ? O2I Ag12 2.740(4) . ? C1I C2I 1.512(7) . ? C2I C3I 1.388(8) . ? C2I C15I 1.401(8) . ? C3I C4I 1.424(8) . ? C3I C8I 1.448(8) . ? C4I C5I 1.351(9) . ? C5I C6I 1.427(10) . ? C6I C7I 1.325(10) . ? C7I C8I 1.426(9) . ? C8I C9I 1.390(9) . ? C9I C10I 1.386(9) . ? C10I C15I 1.435(8) . ? C10I C11I 1.445(9) . ? C11I C12I 1.339(10) . ? C12I C13I 1.394(10) . ? C13I C14I 1.375(9) . ? C14I C15I 1.415(9) . ? O1J C1J 1.225(7) . ? O1J Ag12 2.624(4) . ? O2J C1J 1.245(7) . ? C1J C2J 1.508(8) . ? C2J C15J 1.404(9) . ? C2J C3J 1.420(8) . ? C3J C4J 1.417(8) . ? C3J C8J 1.430(8) . ? C4J C5J 1.356(9) . ? C5J C6J 1.415(11) . ? C6J C7J 1.332(11) . ? C7J C8J 1.454(9) . ? C8J C9J 1.370(9) . ? C9J C10J 1.389(10) . ? C10J C11J 1.419(10) . ? C10J C15J 1.461(9) . ? C11J C12J 1.331(12) . ? C12J C13J 1.403(13) . ? C13J C14J 1.407(11) . ? C14J C15J 1.419(10) . ? O1K C1K 1.250(7) . ? O2K C1K 1.262(7) . ? C1K C2K 1.500(8) . ? C2K C15K 1.388(9) . ? C2K C3K 1.417(9) . ? C3K C4K 1.396(10) . ? C3K C8K 1.445(9) . ? C4K C5K 1.387(10) . ? C5K C6K 1.393(12) . ? C6K C7K 1.348(13) . ? C7K C8K 1.425(11) . ? C8K C9K 1.387(11) . ? C9K C10K 1.365(11) . ? C10K C15K 1.438(9) . ? C10K C11K 1.449(11) . ? C11K C12K 1.321(12) . ? C12K C13K 1.411(11) . ? C13K C14K 1.346(10) . ? C14K C15K 1.430(9) . ? O1L C1L 1.231(6) . ? O2L C1L 1.269(6) . ? C1L C2L 1.525(7) . ? C2L C3L 1.389(8) . ? C2L C15L 1.417(8) . ? C3L C8L 1.435(8) . ? C3L C4L 1.438(9) . ? C4L C5L 1.354(9) . ? C5L C6L 1.411(11) . ? C6L C7L 1.362(11) . ? C7L C8L 1.445(9) . ? C8L C9L 1.362(9) . ? C9L C10L 1.416(9) . ? C10L C11L 1.412(9) . ? C10L C15L 1.454(8) . ? C11L C12L 1.341(11) . ? C12L C13L 1.439(10) . ? C13L C14L 1.365(9) . ? C14L C15L 1.395(9) . ? Ag11 N1E 2.112(5) . ? Ag11 N1F 2.113(5) . ? C21E N1E 1.315(8) . ? C21E N2E 1.334(8) . ? N1E C22E 1.371(7) . ? C22E C23E 1.338(9) . ? C23E N2E 1.364(8) . ? N2E C24E 1.456(9) . ? C24E C25E 1.607(16) . ? C25E C26Y 1.521(17) . ? C26Y C27E 1.49(2) . ? C25Y C26E 1.34(3) . ? C26E C27Y 1.61(3) . ? C21F N1F 1.329(7) . ? C21F N2F 1.338(7) . ? N1F C22F 1.365(7) . ? C22F C23F 1.336(9) . ? C23F N2F 1.376(7) . ? N2F C24F 1.473(7) . ? C24F C25F 1.512(9) . ? C25F C26F 1.500(9) . ? C26F C27F 1.517(10) . ? Ag12 N1H 2.122(5) . ? Ag12 N1G 2.124(5) . ? C21G N1G 1.314(8) . ? C21G N2G 1.328(8) . ? N1G C22G 1.381(8) . ? C22G C23G 1.353(9) . ? C23G N2G 1.371(8) . ? N2G C24G 1.463(9) . ? C24G C25G 1.549(10) . ? C25G C26G 1.501(10) . ? C26G C27G 1.505(11) . ? C21H N1H 1.318(8) . ? C21H N2H 1.361(8) . ? N1H C22H 1.366(8) . ? C22H C23H 1.353(9) . ? C23H N2H 1.372(8) . ? N2H C24H 1.463(8) . ? C24H C25H 1.56(2) . ? C25H C26H 1.48(3) . ? C26H C27H 1.52(3) . ? C25Z C26Z 1.52(2) . ? C26Z C27Z 1.52(3) . ? 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 O1A Ag1 O2D 132.81(16) . . ? O1A Ag1 Ag4 140.04(10) . . ? O2D Ag1 Ag4 87.07(12) . . ? O1A Ag1 Ag2 83.96(10) . . ? O2D Ag1 Ag2 140.64(14) . . ? Ag4 Ag1 Ag2 58.801(14) . . ? O1E Ag2 O1F 154.83(15) . . ? O1E Ag2 O2A 108.55(15) . . ? O1F Ag2 O2A 91.25(14) . . ? O1E Ag2 O1B 94.95(15) . . ? O1F Ag2 O1B 99.15(16) . . ? O2A Ag2 O1B 93.86(14) . . ? O1E Ag2 Ag4 79.05(10) . . ? O1F Ag2 Ag4 76.00(10) . . ? O2A Ag2 Ag4 133.76(10) . . ? O1B Ag2 Ag4 131.69(10) . . ? O1E Ag2 Ag3 77.51(12) . . ? O1F Ag2 Ag3 87.50(11) . . ? O2A Ag2 Ag3 164.34(10) . . ? O1B Ag2 Ag3 70.97(10) . . ? Ag4 Ag2 Ag3 60.881(14) . . ? O1E Ag2 Ag1 87.73(11) . . ? O1F Ag2 Ag1 82.71(12) . . ? O2A Ag2 Ag1 74.40(10) . . ? O1B Ag2 Ag1 168.19(10) . . ? Ag4 Ag2 Ag1 60.111(14) . . ? Ag3 Ag2 Ag1 120.829(18) . . ? O1C Ag3 O2B 135.29(16) . . ? O1C Ag3 Ag2 134.20(11) . . ? O2B Ag3 Ag2 88.77(11) . . ? O1C Ag3 Ag4 83.61(11) . . ? O2B Ag3 Ag4 139.39(12) . . ? Ag2 Ag3 Ag4 58.869(14) . . ? O1D Ag4 O2C 89.46(15) . . ? O1D Ag4 O2F 107.09(18) . . ? O2C Ag4 O2F 93.00(15) . . ? O1D Ag4 O2E 92.01(17) . . ? O2C Ag4 O2E 102.37(15) . . ? O2F Ag4 O2E 155.64(13) . . ? O1D Ag4 Ag2 134.29(11) . . ? O2C Ag4 Ag2 136.04(10) . . ? O2F Ag4 Ag2 79.41(9) . . ? O2E Ag4 Ag2 76.40(10) . . ? O1D Ag4 Ag1 74.98(11) . . ? O2C Ag4 Ag1 154.24(11) . . ? O2F Ag4 Ag1 110.99(10) . . ? O2E Ag4 Ag1 58.77(10) . . ? Ag2 Ag4 Ag1 61.088(14) . . ? O1D Ag4 Ag3 162.13(12) . . ? O2C Ag4 Ag3 77.92(10) . . ? O2F Ag4 Ag3 61.65(10) . . ? O2E Ag4 Ag3 102.95(10) . . ? Ag2 Ag4 Ag3 60.250(14) . . ? Ag1 Ag4 Ag3 121.175(18) . . ? C1A O1A Ag1 118.7(4) . . ? C1A O2A Ag2 122.1(3) . . ? C1A O2A Ag5 124.1(3) . . ? Ag2 O2A Ag5 96.20(13) . . ? O2A C1A O1A 126.1(5) . . ? O2A C1A C2A 116.9(5) . . ? O1A C1A C2A 117.0(5) . . ? C15A C2A C3A 120.9(5) . . ? C15A C2A C1A 119.6(5) . . ? C3A C2A C1A 119.5(5) . . ? C4A C3A C2A 123.2(5) . . ? C4A C3A C8A 118.2(6) . . ? C2A C3A C8A 118.6(5) . . ? C5A C4A C3A 121.1(6) . . ? C4A C5A C6A 121.0(7) . . ? C7A C6A C5A 119.9(7) . . ? C6A C7A C8A 121.2(6) . . ? C9A C8A C7A 121.9(6) . . ? C9A C8A C3A 119.5(6) . . ? C7A C8A C3A 118.6(6) . . ? C10A C9A C8A 122.4(5) . . ? C9A C10A C11A 121.6(5) . . ? C9A C10A C15A 118.8(5) . . ? C11A C10A C15A 119.6(6) . . ? C12A C11A C10A 120.7(6) . . ? C11A C12A C13A 121.4(6) . . ? C14A C13A C12A 120.0(6) . . ? C13A C14A C15A 120.9(6) . . ? C2A C15A C14A 122.8(5) . . ? C2A C15A C10A 119.7(5) . . ? C14A C15A C10A 117.4(5) . . ? C1B O1B Ag2 128.8(4) . . ? C1B O1B Ag5 130.0(4) . . ? Ag2 O1B Ag5 92.72(13) . . ? C1B O2B Ag3 114.2(4) . . ? O2B C1B O1B 125.9(5) . . ? O2B C1B C2B 117.9(5) . . ? O1B C1B C2B 116.2(5) . . ? C3B C2B C15B 120.7(5) . . ? C3B C2B C1B 121.4(5) . . ? C15B C2B C1B 117.9(5) . . ? C2B C3B C4B 122.8(5) . . ? C2B C3B C8B 118.6(5) . . ? C4B C3B C8B 118.5(5) . . ? C5B C4B C3B 120.5(6) . . ? C4B C5B C6B 121.0(7) . . ? C7B C6B C5B 121.0(7) . . ? C6B C7B C8B 121.4(6) . . ? C9B C8B C7B 122.1(6) . . ? C9B C8B C3B 120.4(5) . . ? C7B C8B C3B 117.5(6) . . ? C8B C9B C10B 121.3(5) . . ? C11B C10B C9B 122.5(5) . . ? C11B C10B C15B 118.9(5) . . ? C9B C10B C15B 118.5(5) . . ? C12B C11B C10B 122.1(6) . . ? C11B C12B C13B 119.5(6) . . ? C14B C13B C12B 120.6(6) . . ? C13B C14B C15B 120.3(6) . . ? C2B C15B C10B 120.2(5) . . ? C2B C15B C14B 121.2(5) . . ? C10B C15B C14B 118.5(5) . . ? C1C O1C Ag3 118.6(4) . . ? C1C O2C Ag4 123.8(4) . . ? C1C O2C Ag6 139.3(4) . . ? Ag4 O2C Ag6 95.73(14) . . ? O2C C1C O1C 127.6(5) . . ? O2C C1C C2C 117.0(5) . . ? O1C C1C C2C 115.3(5) . . ? C3C C2C C15C 122.2(5) . . ? C3C C2C C1C 116.4(5) . . ? C15C C2C C1C 121.3(5) . . ? C2C C3C C8C 119.0(5) . . ? C2C C3C C4C 122.9(5) . . ? C8C C3C C4C 118.0(6) . . ? C5C C4C C3C 121.7(6) . . ? C4C C5C C6C 120.5(6) . . ? C7C C6C C5C 119.9(6) . . ? C6C C7C C8C 121.6(6) . . ? C9C C8C C3C 119.0(6) . . ? C9C C8C C7C 122.8(6) . . ? C3C C8C C7C 118.2(6) . . ? C10C C9C C8C 121.8(5) . . ? C9C C10C C15C 120.0(6) . . ? C9C C10C C11C 123.3(6) . . ? C15C C10C C11C 116.7(6) . . ? C12C C11C C10C 122.0(7) . . ? C11C C12C C13C 121.1(7) . . ? C14C C13C C12C 121.0(7) . . ? C13C C14C C15C 120.1(6) . . ? C2C C15C C14C 122.9(5) . . ? C2C C15C C10C 118.0(6) . . ? C14C C15C C10C 119.0(6) . . ? C1D O1D Ag4 132.1(4) . . ? C1D O1D Ag6 126.3(4) . . ? Ag4 O1D Ag6 100.77(16) . . ? C1D O2D Ag1 118.6(4) . . ? O1D C1D O2D 125.5(5) . . ? O1D C1D C2D 115.9(5) . . ? O2D C1D C2D 118.6(5) . . ? C15D C2D C3D 120.4(5) . . ? C15D C2D C1D 120.4(5) . . ? C3D C2D C1D 119.0(5) . . ? C2D C3D C8D 119.7(6) . . ? C2D C3D C4D 122.3(5) . . ? C8D C3D C4D 118.0(6) . . ? C5D C4D C3D 122.7(7) . . ? C4D C5D C6D 119.6(8) . . ? C7D C6D C5D 120.5(7) . . ? C6D C7D C8D 120.9(7) . . ? C9D C8D C3D 119.8(6) . . ? C9D C8D C7D 121.9(6) . . ? C3D C8D C7D 118.2(7) . . ? C8D C9D C10D 122.5(6) . . ? C9D C10D C11D 122.7(7) . . ? C9D C10D C15D 118.1(6) . . ? C11D C10D C15D 119.1(7) . . ? C12D C11D C10D 121.8(8) . . ? C11D C12D C13D 120.7(8) . . ? C14D C13D C12D 121.3(8) . . ? C13D C14D C15D 119.5(8) . . ? C2D C15D C14D 123.1(6) . . ? C2D C15D C10D 119.5(6) . . ? C14D C15D C10D 117.5(6) . . ? C1E O1E Ag2 118.4(4) . . ? C1E O2E Ag4 113.3(3) . . ? O2E C1E O1E 127.1(5) . . ? O2E C1E C2E 118.5(5) . . ? O1E C1E C2E 114.4(5) . . ? C3E C2E C15E 121.4(5) . . ? C3E C2E C1E 118.5(5) . . ? C15E C2E C1E 120.1(5) . . ? C2E C3E C4E 123.3(5) . . ? C2E C3E C8E 118.3(5) . . ? C4E C3E C8E 118.2(6) . . ? C5E C4E C3E 121.9(6) . . ? C4E C5E C6E 119.7(7) . . ? C7E C6E C5E 120.7(7) . . ? C6E C7E C8E 121.6(7) . . ? C9E C8E C7E 122.8(6) . . ? C9E C8E C3E 119.4(6) . . ? C7E C8E C3E 117.8(6) . . ? C8E C9E C10E 122.3(6) . . ? C9E C10E C11E 122.1(6) . . ? C9E C10E C15E 119.4(6) . . ? C11E C10E C15E 118.4(6) . . ? C12E C11E C10E 121.1(7) . . ? C11E C12E C13E 120.6(7) . . ? C14E C13E C12E 120.7(7) . . ? C13E C14E C15E 120.5(7) . . ? C2E C15E C14E 122.3(6) . . ? C2E C15E C10E 119.0(6) . . ? C14E C15E C10E 118.6(6) . . ? C1F O1F Ag2 122.5(4) . . ? C1F O2F Ag4 109.6(4) . . ? O1F C1F O2F 127.8(5) . . ? O1F C1F C2F 115.6(5) . . ? O2F C1F C2F 116.6(5) . . ? C15F C2F C3F 122.5(6) . . ? C15F C2F C1F 120.8(6) . . ? C3F C2F C1F 116.6(6) . . ? C4F C3F C2F 124.1(6) . . ? C4F C3F C8F 117.9(7) . . ? C2F C3F C8F 117.9(7) . . ? C5F C4F C3F 122.5(8) . . ? C4F C5F C6F 120.3(9) . . ? C7F C6F C5F 120.3(9) . . ? C6F C7F C8F 122.6(8) . . ? C9F C8F C7F 124.6(7) . . ? C9F C8F C3F 119.0(7) . . ? C7F C8F C3F 116.4(8) . . ? C10F C9F C8F 123.0(7) . . ? C9F C10F C11F 123.2(8) . . ? C9F C10F C15F 119.5(7) . . ? C11F C10F C15F 117.3(9) . . ? C12F C11F C10F 122.2(9) . . ? C11F C12F C13F 120.6(9) . . ? C14F C13F C12F 120.9(10) . . ? C13F C14F C15F 120.4(8) . . ? C2F C15F C14F 123.3(6) . . ? C2F C15F C10F 118.1(7) . . ? C14F C15F C10F 118.6(7) . . ? N1A Ag5 N1B 176.98(18) . . ? N1A Ag5 O2A 93.44(16) . . ? N1B Ag5 O2A 89.43(15) . . ? N1A Ag5 O1B 89.53(16) . . ? N1B Ag5 O1B 92.03(16) . . ? O2A Ag5 O1B 76.98(11) . . ? N1A C21A N2A 110.9(5) . . ? C21A N1A C22A 105.5(5) . . ? C21A N1A Ag5 119.8(4) . . ? C22A N1A Ag5 134.2(4) . . ? C23A C22A N1A 109.9(6) . . ? C22A C23A N2A 107.0(5) . . ? C21A N2A C23A 106.8(5) . . ? C21A N2A C24A 124.9(6) . . ? C23A N2A C24A 128.2(5) . . ? N2A C24A C25A 110.0(6) . . ? C26A C25A C24A 115.8(8) . . ? C25A C26A C27A 112.4(9) . . ? N1B C21B N2B 111.4(5) . . ? C21B N1B C22B 105.9(5) . . ? C21B N1B Ag5 124.7(4) . . ? C22B N1B Ag5 129.3(4) . . ? C23B C22B N1B 109.1(5) . . ? C22B C23B N2B 106.7(5) . . ? C21B N2B C23B 106.8(5) . . ? C21B N2B C24B 126.8(5) . . ? C23B N2B C24B 126.3(5) . . ? N2B C24B C25B 112.0(5) . . ? C26B C25B C24B 114.0(6) . . ? C25B C26B C27B 112.8(6) . . ? N1D Ag6 N1C 175.1(2) . . ? N1D Ag6 O1D 90.55(19) . . ? N1C Ag6 O1D 94.19(19) . . ? N1D Ag6 O2C 97.24(17) . . ? N1C Ag6 O2C 85.17(16) . . ? O1D Ag6 O2C 73.86(12) . . ? N1C C21C N2C 111.1(5) . . ? C21C N1C C22C 105.4(5) . . ? C21C N1C Ag6 125.3(4) . . ? C22C N1C Ag6 128.2(4) . . ? C23C C22C N1C 110.2(6) . . ? C22C C23C N2C 106.4(6) . . ? C21C N2C C23C 106.9(5) . . ? C21C N2C C24C 126.7(5) . . ? C23C N2C C24C 126.4(5) . . ? N2C C24C C25C 113.8(6) . . ? C26C C25C C24C 127.4(10) . . ? C25C C26C C27C 119.8(17) . . ? N1D C21D N2D 112.6(5) . . ? C21D N1D C22D 105.2(5) . . ? C21D N1D Ag6 121.9(4) . . ? C22D N1D Ag6 132.8(5) . . ? C23D C22D N1D 109.6(6) . . ? C22D C23D N2D 106.7(6) . . ? C21D N2D C23D 105.8(5) . . ? C21D N2D C24D 126.3(5) . . ? C23D N2D C24D 127.6(6) . . ? N2D C24D C25D 111.5(6) . . ? C26D C25D C24D 112.3(6) . . ? C25D C26D C27D 111.2(7) . . ? O1G Ag7 O2J 132.37(16) . . ? O1G Ag7 O1L 105.07(14) . . ? O2J Ag7 O1L 105.68(16) . . ? O1G Ag7 Ag10 137.51(11) . . ? O2J Ag7 Ag10 90.08(12) . . ? O1L Ag7 Ag10 51.36(9) . . ? O1G Ag7 Ag8 83.06(10) . . ? O2J Ag7 Ag8 140.98(14) . . ? O1L Ag7 Ag8 72.61(9) . . ? Ag10 Ag7 Ag8 57.638(14) . . ? O1K Ag8 O2L 153.12(15) . . ? O1K Ag8 O2G 99.71(16) . . ? O2L Ag8 O2G 104.46(16) . . ? O1K Ag8 O1H 104.54(16) . . ? O2L Ag8 O1H 85.64(14) . . ? O2G Ag8 O1H 93.64(14) . . ? O1K Ag8 Ag10 78.51(11) . . ? O2L Ag8 Ag10 76.28(10) . . ? O2G Ag8 Ag10 134.13(10) . . ? O1H Ag8 Ag10 131.58(10) . . ? O1K Ag8 Ag9 90.79(11) . . ? O2L Ag8 Ag9 69.42(11) . . ? O2G Ag8 Ag9 161.55(11) . . ? O1H Ag8 Ag9 68.90(10) . . ? Ag10 Ag8 Ag9 62.715(14) . . ? O1K Ag8 Ag7 89.04(13) . . ? O2L Ag8 Ag7 86.22(10) . . ? O2G Ag8 Ag7 74.59(10) . . ? O1H Ag8 Ag7 163.52(10) . . ? Ag10 Ag8 Ag7 59.603(14) . . ? Ag9 Ag8 Ag7 121.069(18) . . ? O1I Ag9 O2H 135.17(16) . . ? O1I Ag9 Ag8 134.99(11) . . ? O2H Ag9 Ag8 89.72(11) . . ? O1I Ag9 Ag10 81.06(11) . . ? O2H Ag9 Ag10 140.35(12) . . ? Ag8 Ag9 Ag10 58.015(14) . . ? O2I Ag10 O1J 88.66(15) . . ? O2I Ag10 O2K 95.31(16) . . ? O1J Ag10 O2K 109.95(17) . . ? O2I Ag10 O1L 99.16(15) . . ? O1J Ag10 O1L 87.68(16) . . ? O2K Ag10 O1L 157.45(14) . . ? O2I Ag10 Ag8 137.58(11) . . ? O1J Ag10 Ag8 132.93(10) . . ? O2K Ag10 Ag8 79.52(10) . . ? O1L Ag10 Ag8 78.13(9) . . ? O2I Ag10 Ag7 149.04(11) . . ? O1J Ag10 Ag7 71.70(10) . . ? O2K Ag10 Ag7 113.59(11) . . ? O1L Ag10 Ag7 57.51(9) . . ? Ag8 Ag10 Ag7 62.759(14) . . ? O2I Ag10 Ag9 79.84(10) . . ? O1J Ag10 Ag9 167.51(11) . . ? O2K Ag10 Ag9 66.73(12) . . ? O1L Ag10 Ag9 98.89(10) . . ? Ag8 Ag10 Ag9 59.271(14) . . ? Ag7 Ag10 Ag9 120.788(18) . . ? C1G O1G Ag7 120.3(4) . . ? C1G O2G Ag8 125.9(4) . . ? C1G O2G Ag11 127.1(4) . . ? Ag8 O2G Ag11 93.69(14) . . ? O2G C1G O1G 126.8(5) . . ? O2G C1G C2G 115.9(5) . . ? O1G C1G C2G 117.3(5) . . ? C15G C2G C3G 121.7(5) . . ? C15G C2G C1G 120.3(5) . . ? C3G C2G C1G 118.0(5) . . ? C2G C3G C4G 123.3(5) . . ? C2G C3G C8G 119.1(5) . . ? C4G C3G C8G 117.6(5) . . ? C5G C4G C3G 122.4(6) . . ? C4G C5G C6G 119.5(6) . . ? C7G C6G C5G 121.1(6) . . ? C6G C7G C8G 120.8(6) . . ? C9G C8G C7G 122.9(5) . . ? C9G C8G C3G 118.4(5) . . ? C7G C8G C3G 118.6(5) . . ? C10G C9G C8G 123.4(5) . . ? C9G C10G C11G 123.2(5) . . ? C9G C10G C15G 118.9(5) . . ? C11G C10G C15G 117.9(6) . . ? C12G C11G C10G 121.6(6) . . ? C11G C12G C13G 120.1(6) . . ? C14G C13G C12G 120.5(6) . . ? C13G C14G C15G 121.4(6) . . ? C2G C15G C14G 123.1(5) . . ? C2G C15G C10G 118.4(5) . . ? C14G C15G C10G 118.4(5) . . ? C1H O1H Ag8 126.0(4) . . ? C1H O1H Ag11 124.6(3) . . ? Ag8 O1H Ag11 96.29(14) . . ? C1H O2H Ag9 111.6(4) . . ? O1H C1H O2H 125.9(5) . . ? O1H C1H C2H 116.8(5) . . ? O2H C1H C2H 117.3(5) . . ? C15H C2H C3H 120.9(5) . . ? C15H C2H C1H 119.3(5) . . ? C3H C2H C1H 119.8(5) . . ? C2H C3H C4H 122.8(5) . . ? C2H C3H C8H 118.7(6) . . ? C4H C3H C8H 118.6(6) . . ? C5H C4H C3H 121.1(6) . . ? C4H C5H C6H 120.1(7) . . ? C7H C6H C5H 120.6(7) . . ? C6H C7H C8H 121.2(6) . . ? C9H C8H C3H 120.0(6) . . ? C9H C8H C7H 121.7(6) . . ? C3H C8H C7H 118.3(6) . . ? C10H C9H C8H 121.7(6) . . ? C9H C10H C11H 121.7(6) . . ? C9H C10H C15H 119.0(6) . . ? C11H C10H C15H 119.3(6) . . ? C12H C11H C10H 120.3(6) . . ? C11H C12H C13H 121.9(7) . . ? C14H C13H C12H 119.0(7) . . ? C13H C14H C15H 121.9(6) . . ? C2H C15H C14H 123.0(5) . . ? C2H C15H C10H 119.7(6) . . ? C14H C15H C10H 117.4(6) . . ? C1I O1I Ag9 124.4(4) . . ? C1I O2I Ag10 122.9(4) . . ? C1I O2I Ag12 138.7(4) . . ? Ag10 O2I Ag12 97.39(14) . . ? O2I C1I O1I 126.8(5) . . ? O2I C1I C2I 116.8(5) . . ? O1I C1I C2I 116.4(5) . . ? C3I C2I C15I 121.9(5) . . ? C3I C2I C1I 117.2(5) . . ? C15I C2I C1I 120.8(5) . . ? C2I C3I C4I 123.5(5) . . ? C2I C3I C8I 118.9(5) . . ? C4I C3I C8I 117.7(6) . . ? C5I C4I C3I 122.3(6) . . ? C4I C5I C6I 119.2(7) . . ? C7I C6I C5I 121.0(7) . . ? C6I C7I C8I 122.2(6) . . ? C9I C8I C7I 123.3(6) . . ? C9I C8I C3I 119.0(6) . . ? C7I C8I C3I 117.6(6) . . ? C8I C9I C10I 121.8(6) . . ? C9I C10I C15I 119.7(6) . . ? C9I C10I C11I 122.6(6) . . ? C15I C10I C11I 117.7(6) . . ? C12I C11I C10I 121.2(6) . . ? C11I C12I C13I 120.6(7) . . ? C14I C13I C12I 121.5(7) . . ? C13I C14I C15I 119.9(6) . . ? C2I C15I C14I 122.4(5) . . ? C2I C15I C10I 118.6(6) . . ? C14I C15I C10I 119.0(6) . . ? C1J O1J Ag10 134.7(4) . . ? C1J O1J Ag12 124.8(4) . . ? Ag10 O1J Ag12 100.23(15) . . ? C1J O2J Ag7 115.0(4) . . ? O1J C1J O2J 125.5(6) . . ? O1J C1J C2J 116.3(5) . . ? O2J C1J C2J 118.1(5) . . ? C15J C2J C3J 121.1(5) . . ? C15J C2J C1J 120.8(5) . . ? C3J C2J C1J 118.0(5) . . ? C4J C3J C2J 121.9(5) . . ? C4J C3J C8J 119.4(6) . . ? C2J C3J C8J 118.7(5) . . ? C5J C4J C3J 121.7(6) . . ? C4J C5J C6J 118.8(7) . . ? C7J C6J C5J 122.4(7) . . ? C6J C7J C8J 120.7(7) . . ? C9J C8J C3J 120.4(6) . . ? C9J C8J C7J 122.7(6) . . ? C3J C8J C7J 116.8(6) . . ? C8J C9J C10J 122.2(6) . . ? C9J C10J C11J 121.7(7) . . ? C9J C10J C15J 119.0(6) . . ? C11J C10J C15J 119.2(7) . . ? C12J C11J C10J 121.0(8) . . ? C11J C12J C13J 121.1(8) . . ? C12J C13J C14J 121.4(8) . . ? C13J C14J C15J 118.7(8) . . ? C2J C15J C14J 123.2(7) . . ? C2J C15J C10J 118.5(6) . . ? C14J C15J C10J 118.3(7) . . ? C1K O1K Ag8 123.1(4) . . ? C1K O2K Ag10 114.5(4) . . ? O1K C1K O2K 125.2(5) . . ? O1K C1K C2K 115.9(5) . . ? O2K C1K C2K 118.9(5) . . ? C15K C2K C3K 121.6(6) . . ? C15K C2K C1K 118.1(6) . . ? C3K C2K C1K 120.3(6) . . ? C4K C3K C2K 123.0(6) . . ? C4K C3K C8K 118.9(7) . . ? C2K C3K C8K 118.1(7) . . ? C5K C4K C3K 121.9(8) . . ? C6K C5K C4K 118.8(9) . . ? C7K C6K C5K 121.5(8) . . ? C6K C7K C8K 121.7(8) . . ? C9K C8K C7K 124.1(8) . . ? C9K C8K C3K 118.8(7) . . ? C7K C8K C3K 117.0(8) . . ? C10K C9K C8K 122.8(7) . . ? C9K C10K C15K 119.6(7) . . ? C9K C10K C11K 122.8(7) . . ? C15K C10K C11K 117.6(8) . . ? C12K C11K C10K 121.1(8) . . ? C11K C12K C13K 121.9(9) . . ? C14K C13K C12K 119.6(8) . . ? C13K C14K C15K 122.0(7) . . ? C2K C15K C14K 123.4(6) . . ? C2K C15K C10K 118.9(7) . . ? C14K C15K C10K 117.7(7) . . ? C1L O1L Ag10 111.1(3) . . ? C1L O1L Ag7 115.0(3) . . ? Ag10 O1L Ag7 71.13(10) . . ? C1L O2L Ag8 118.7(3) . . ? O1L C1L O2L 126.9(5) . . ? O1L C1L C2L 119.0(5) . . ? O2L C1L C2L 114.1(5) . . ? C3L C2L C15L 123.0(5) . . ? C3L C2L C1L 119.1(5) . . ? C15L C2L C1L 118.0(5) . . ? C2L C3L C8L 118.6(6) . . ? C2L C3L C4L 123.5(5) . . ? C8L C3L C4L 117.9(6) . . ? C5L C4L C3L 121.3(7) . . ? C4L C5L C6L 120.9(8) . . ? C7L C6L C5L 120.6(7) . . ? C6L C7L C8L 120.6(7) . . ? C9L C8L C3L 120.0(6) . . ? C9L C8L C7L 121.3(6) . . ? C3L C8L C7L 118.7(7) . . ? C8L C9L C10L 122.4(6) . . ? C11L C10L C9L 122.9(6) . . ? C11L C10L C15L 118.4(6) . . ? C9L C10L C15L 118.7(6) . . ? C12L C11L C10L 120.7(7) . . ? C11L C12L C13L 121.8(7) . . ? C14L C13L C12L 118.3(7) . . ? C13L C14L C15L 122.2(6) . . ? C14L C15L C2L 124.2(5) . . ? C14L C15L C10L 118.6(6) . . ? C2L C15L C10L 117.2(5) . . ? N1E Ag11 N1F 176.84(19) . . ? N1E Ag11 O1H 93.65(16) . . ? N1F Ag11 O1H 89.24(16) . . ? N1E Ag11 O2G 87.63(17) . . ? N1F Ag11 O2G 94.29(16) . . ? O1H Ag11 O2G 76.30(11) . . ? N1E C21E N2E 110.9(6) . . ? C21E N1E C22E 105.5(5) . . ? C21E N1E Ag11 120.4(4) . . ? C22E N1E Ag11 133.4(4) . . ? C23E C22E N1E 109.9(6) . . ? C22E C23E N2E 106.1(5) . . ? C21E N2E C23E 107.6(5) . . ? C21E N2E C24E 125.1(6) . . ? C23E N2E C24E 127.1(6) . . ? N2E C24E C25E 104.9(8) . . ? C26Y C25E C24E 114.6(12) . . ? C27E C26Y C25E 115.7(14) . . ? C25Y C26E C27Y 112.7(19) . . ? N1F C21F N2F 110.3(5) . . ? C21F N1F C22F 105.7(5) . . ? C21F N1F Ag11 123.9(4) . . ? C22F N1F Ag11 130.3(4) . . ? C23F C22F N1F 110.4(6) . . ? C22F C23F N2F 106.0(5) . . ? C21F N2F C23F 107.6(5) . . ? C21F N2F C24F 126.7(5) . . ? C23F N2F C24F 125.7(5) . . ? N2F C24F C25F 112.9(5) . . ? C26F C25F C24F 114.6(5) . . ? C25F C26F C27F 113.5(6) . . ? N1H Ag12 N1G 175.0(2) . . ? N1H Ag12 O1J 94.68(18) . . ? N1G Ag12 O1J 90.14(18) . . ? N1H Ag12 O2I 86.61(17) . . ? N1G Ag12 O2I 95.99(18) . . ? O1J Ag12 O2I 73.43(12) . . ? N1G C21G N2G 112.3(6) . . ? C21G N1G C22G 105.0(6) . . ? C21G N1G Ag12 122.0(4) . . ? C22G N1G Ag12 132.9(5) . . ? C23G C22G N1G 109.4(6) . . ? C22G C23G N2G 106.2(6) . . ? C21G N2G C23G 107.1(6) . . ? C21G N2G C24G 126.1(5) . . ? C23G N2G C24G 126.7(6) . . ? N2G C24G C25G 111.0(6) . . ? C26G C25G C24G 112.3(7) . . ? C27G C26G C25G 111.9(7) . . ? N1H C21H N2H 111.4(5) . . ? C21H N1H C22H 105.7(6) . . ? C21H N1H Ag12 124.8(4) . . ? C22H N1H Ag12 128.6(4) . . ? C23H C22H N1H 110.0(6) . . ? C22H C23H N2H 106.6(6) . . ? C21H N2H C23H 106.2(5) . . ? C21H N2H C24H 127.4(5) . . ? C23H N2H C24H 126.3(6) . . ? N2H C24H C25H 110.3(10) . . ? C26H C25H C24H 115.0(15) . . ? C25H C26H C27H 113.7(16) . . ? C27Z C26Z C25Z 115(2) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.703 _refine_diff_density_min -0.978 _refine_diff_density_rms 0.113 _iucr_refine_instructions_details ; TITL rjc56a in P-1 CELL 0.71073 17.6333 19.3853 30.4753 96.019 95.831 90.237 ZERR 4.00 0.0007 0.0008 0.0013 0.001 0.001 0.001 LATT 1 SFAC C H N O AG UNIT 472 408 32 48 24 TEMP -123 omit -2 52 omit 1 1 1 omit -1 0 1 omit 0 -1 1 omit 0 1 1 omit 1 0 0 l.s. 8 acta bind ag5 o1b bind ag5 o2a bind ag6 o1d bind ag6 o2c bind ag11 o1h bind ag11 o2g bind ag12 o1j bind ag12 o2f simu delu hfix 23 c26z hfix 43 c11j WGHT 0.0294 41.7032 FVAR 0.02339 AG1 5 0.574877 -0.040366 0.750175 11.00000 0.05743 0.04454 = 0.02164 0.00692 0.00863 0.02524 AG2 5 0.452130 0.030344 0.703121 11.00000 0.02294 0.02346 = 0.02009 0.00091 0.00198 -0.00105 AG3 5 0.360304 0.129529 0.749983 11.00000 0.04685 0.04244 = 0.02155 -0.00286 -0.00316 0.01530 AG4 5 0.475383 0.051070 0.797069 11.00000 0.02687 0.02420 = 0.01926 0.00123 0.00208 0.00178 O1A 4 0.616762 -0.059281 0.684224 11.00000 0.04207 0.05314 = 0.02068 0.00417 0.00396 0.01359 O2A 4 0.499781 -0.048296 0.649669 11.00000 0.03037 0.04447 = 0.02538 -0.00493 0.00580 0.00466 C1A 1 0.569019 -0.060785 0.650064 11.00000 0.03525 0.02916 = 0.02514 0.00407 0.00366 0.00582 C2A 1 0.599415 -0.078267 0.605537 11.00000 0.03083 0.02700 = 0.02419 0.00225 0.00203 0.00965 C3A 1 0.655140 -0.034331 0.591989 11.00000 0.03344 0.03543 = 0.02354 0.00690 0.00357 0.01491 C4A 1 0.686514 0.024935 0.618907 11.00000 0.03951 0.03758 = 0.03707 0.00604 0.00877 0.00602 AFIX 43 H4A 2 0.668785 0.037390 0.647035 11.00000 -1.20000 AFIX 0 C5A 1 0.741114 0.063921 0.605237 11.00000 0.05030 0.04434 = 0.05119 0.01024 0.00454 -0.00145 AFIX 43 H5A 2 0.762314 0.102718 0.624218 11.00000 -1.20000 AFIX 0 C6A 1 0.767533 0.047955 0.562864 11.00000 0.04543 0.05346 = 0.06585 0.02270 0.01976 0.00640 AFIX 43 H6A 2 0.806385 0.075723 0.553779 11.00000 -1.20000 AFIX 0 C7A 1 0.737309 -0.006716 0.535586 11.00000 0.04961 0.05145 = 0.04503 0.01564 0.02341 0.01147 AFIX 43 H7A 2 0.754422 -0.016575 0.507056 11.00000 -1.20000 AFIX 0 C8A 1 0.680168 -0.049880 0.548872 11.00000 0.04333 0.03903 = 0.03178 0.01062 0.00813 0.01652 C9A 1 0.650365 -0.108213 0.521620 11.00000 0.04372 0.04554 = 0.02186 0.00484 0.00899 0.01728 AFIX 43 H9A 2 0.666645 -0.117559 0.492845 11.00000 -1.20000 AFIX 0 C10A 1 0.597855 -0.152919 0.535131 11.00000 0.03707 0.03557 = 0.02643 0.00280 0.00130 0.01520 C11A 1 0.569106 -0.212744 0.507235 11.00000 0.04692 0.04202 = 0.02612 -0.00247 -0.00117 0.01635 AFIX 43 H11A 2 0.585188 -0.222004 0.478406 11.00000 -1.20000 AFIX 0 C12A 1 0.519842 -0.255939 0.521125 11.00000 0.05931 0.03584 = 0.04332 -0.01044 0.00172 0.00323 AFIX 43 H12A 2 0.501827 -0.295841 0.502079 11.00000 -1.20000 AFIX 0 C13A 1 0.493871 -0.243634 0.563552 11.00000 0.06297 0.03729 = 0.04820 -0.00052 0.01396 -0.00289 AFIX 43 H13A 2 0.459439 -0.275477 0.573009 11.00000 -1.20000 AFIX 0 C14A 1 0.518541 -0.185461 0.591133 11.00000 0.04309 0.03900 = 0.03458 0.00481 0.00774 0.00215 AFIX 43 H14A 2 0.500337 -0.177054 0.619469 11.00000 -1.20000 AFIX 0 C15A 1 0.571104 -0.137535 0.577793 11.00000 0.03306 0.03448 = 0.02844 0.00399 0.00279 0.01434 O1B 4 0.361069 0.075040 0.651815 11.00000 0.03290 0.05962 = 0.03137 0.00862 -0.00253 0.01136 O2B 4 0.271286 0.113754 0.694039 11.00000 0.04101 0.06472 = 0.02505 -0.00065 -0.00349 0.01627 C1B 1 0.295828 0.096585 0.657532 11.00000 0.02876 0.03122 = 0.02751 0.00676 0.00123 -0.00011 C2B 1 0.243583 0.104402 0.616148 11.00000 0.02477 0.03477 = 0.02006 -0.00098 0.00177 0.00858 C3B 1 0.188048 0.054677 0.599800 11.00000 0.02503 0.03920 = 0.03006 -0.00267 0.00166 0.00553 C4B 1 0.172325 -0.003791 0.622761 11.00000 0.03484 0.04375 = 0.03963 0.00667 0.00441 0.00118 AFIX 43 H4B 2 0.200404 -0.009557 0.650398 11.00000 -1.20000 AFIX 0 C5B 1 0.117426 -0.051018 0.605172 11.00000 0.04335 0.04774 = 0.06728 0.00754 -0.00080 -0.00633 AFIX 43 H5B 2 0.106664 -0.088847 0.621125 11.00000 -1.20000 AFIX 0 C6B 1 0.076414 -0.044935 0.563944 11.00000 0.04098 0.05954 = 0.07572 0.00572 -0.01075 -0.00890 AFIX 43 H6B 2 0.039027 -0.079161 0.552130 11.00000 -1.20000 AFIX 0 C7B 1 0.089206 0.008701 0.540823 11.00000 0.03475 0.05648 = 0.05435 -0.00084 -0.01403 -0.00254 AFIX 43 H7B 2 0.061174 0.011236 0.512735 11.00000 -1.20000 AFIX 0 C8B 1 0.144280 0.062112 0.557709 11.00000 0.02629 0.04243 = 0.03024 -0.00265 0.00069 0.00709 C9B 1 0.155546 0.118710 0.535478 11.00000 0.03153 0.04577 = 0.02984 0.00013 -0.00535 0.00913 AFIX 43 H9B 2 0.127280 0.122246 0.507577 11.00000 -1.20000 AFIX 0 C10B 1 0.208530 0.171931 0.553370 11.00000 0.02802 0.04097 = 0.02799 0.00564 0.00157 0.01026 C11B 1 0.218865 0.231482 0.532391 11.00000 0.04357 0.04544 = 0.02844 0.01222 0.00074 0.01402 AFIX 43 H11B 2 0.190072 0.236196 0.504808 11.00000 -1.20000 AFIX 0 C12B 1 0.268425 0.282446 0.550081 11.00000 0.05107 0.04182 = 0.03802 0.00809 0.00534 0.00859 AFIX 43 H12B 2 0.274248 0.322427 0.535107 11.00000 -1.20000 AFIX 0 C13B 1 0.311900 0.275969 0.591275 11.00000 0.04063 0.04653 = 0.04303 0.00676 0.00245 -0.00716 AFIX 43 H13B 2 0.345591 0.312532 0.604302 11.00000 -1.20000 AFIX 0 C14B 1 0.305752 0.217831 0.612289 11.00000 0.03252 0.04238 = 0.03908 0.00595 -0.00495 0.00462 AFIX 43 H14B 2 0.336713 0.213212 0.639179 11.00000 -1.20000 AFIX 0 C15B 1 0.253067 0.163991 0.594064 11.00000 0.02375 0.03571 = 0.02413 -0.00029 0.00151 0.00678 O1C 4 0.382993 0.205880 0.807415 11.00000 0.05364 0.03572 = 0.02276 -0.00289 0.00669 0.00386 O2C 4 0.448324 0.136766 0.851343 11.00000 0.05315 0.03849 = 0.02876 -0.00758 0.00141 0.01639 C1C 1 0.406035 0.184959 0.844496 11.00000 0.03969 0.03045 = 0.02418 -0.00466 0.00643 -0.00072 C2C 1 0.374074 0.223437 0.884600 11.00000 0.04737 0.02726 = 0.02082 0.00016 0.00439 0.00710 C3C 1 0.301121 0.203773 0.892458 11.00000 0.03882 0.03199 = 0.02138 0.00407 0.00079 0.01139 C4C 1 0.256377 0.152027 0.864194 11.00000 0.03964 0.04583 = 0.02730 0.00351 0.00571 0.00645 AFIX 43 H4C 2 0.276864 0.129928 0.838779 11.00000 -1.20000 AFIX 0 C5C 1 0.186330 0.133888 0.872609 11.00000 0.04759 0.04733 = 0.04542 0.00561 -0.00339 -0.00108 AFIX 43 H5C 2 0.157441 0.100296 0.852726 11.00000 -1.20000 AFIX 0 C6C 1 0.154833 0.164539 0.911099 11.00000 0.03488 0.06172 = 0.05637 0.01324 0.01142 0.00723 AFIX 43 H6C 2 0.105628 0.150589 0.917232 11.00000 -1.20000 AFIX 0 C7C 1 0.195022 0.213461 0.938863 11.00000 0.04446 0.06303 = 0.04010 0.00889 0.01289 0.01306 AFIX 43 H7C 2 0.173506 0.233573 0.964470 11.00000 -1.20000 AFIX 0 C8C 1 0.269190 0.235737 0.930659 11.00000 0.04245 0.03710 = 0.02326 0.00415 0.00396 0.01488 C9C 1 0.312656 0.285696 0.959318 11.00000 0.05622 0.04002 = 0.02259 0.00197 0.00913 0.01576 AFIX 43 H9C 2 0.291391 0.307332 0.984602 11.00000 -1.20000 AFIX 0 C10C 1 0.385354 0.304218 0.951774 11.00000 0.05547 0.02835 = 0.02786 -0.00365 0.00265 0.00763 C11C 1 0.433313 0.352719 0.981747 11.00000 0.07986 0.04202 = 0.02876 -0.00696 -0.00106 0.00430 AFIX 43 H11C 2 0.413729 0.374044 1.007672 11.00000 -1.20000 AFIX 0 C12C 1 0.503639 0.368353 0.974215 11.00000 0.07361 0.04747 = 0.04590 -0.00725 -0.01045 -0.00997 AFIX 43 H12C 2 0.533291 0.400512 0.994744 11.00000 -1.20000 AFIX 0 C13C 1 0.534991 0.338327 0.936555 11.00000 0.04962 0.04004 = 0.06462 -0.00767 -0.00421 -0.00812 AFIX 43 H13C 2 0.585581 0.350420 0.931858 11.00000 -1.20000 AFIX 0 C14C 1 0.494018 0.291922 0.906451 11.00000 0.05622 0.03846 = 0.04265 -0.00466 0.00961 0.00083 AFIX 43 H14C 2 0.515931 0.272329 0.880852 11.00000 -1.20000 AFIX 0 C15C 1 0.418205 0.272754 0.913372 11.00000 0.04427 0.03058 = 0.02705 0.00059 0.00658 0.01072 O1D 4 0.539377 -0.007178 0.850048 11.00000 0.09070 0.05634 = 0.02565 0.00975 0.00633 0.04162 O2D 4 0.602434 -0.086974 0.813166 11.00000 0.11117 0.06909 = 0.02294 0.01018 0.01269 0.05333 C1D 1 0.583571 -0.055987 0.847756 11.00000 0.03933 0.03325 = 0.02520 0.00858 0.00524 0.00597 C2D 1 0.615085 -0.079826 0.891541 11.00000 0.04075 0.02600 = 0.02451 0.00540 0.00103 0.01057 C3D 1 0.568848 -0.121119 0.913607 11.00000 0.04034 0.03209 = 0.03130 0.00911 0.00513 0.00734 C4D 1 0.496496 -0.147436 0.894053 11.00000 0.04346 0.04148 = 0.05278 0.01108 0.00423 0.00605 AFIX 43 H4D 2 0.477692 -0.134619 0.865763 11.00000 -1.20000 AFIX 0 C5D 1 0.453777 -0.189581 0.913920 11.00000 0.04496 0.04908 = 0.09503 0.02454 0.01141 0.00289 AFIX 43 H5D 2 0.406957 -0.208157 0.899122 11.00000 -1.20000 AFIX 0 C6D 1 0.478790 -0.206305 0.957122 11.00000 0.05901 0.06337 = 0.10852 0.04557 0.03450 0.01576 AFIX 43 H6D 2 0.447740 -0.234902 0.971685 11.00000 -1.20000 AFIX 0 C7D 1 0.546905 -0.181739 0.977904 11.00000 0.07899 0.06367 = 0.05357 0.03844 0.02448 0.02753 AFIX 43 H7D 2 0.562899 -0.193280 1.006913 11.00000 -1.20000 AFIX 0 C8D 1 0.594862 -0.138688 0.956636 11.00000 0.05291 0.04917 = 0.03203 0.01872 0.00579 0.02008 C9D 1 0.665184 -0.116799 0.975760 11.00000 0.06717 0.05225 = 0.02652 0.00788 -0.00377 0.02254 AFIX 43 H9D 2 0.681959 -0.129380 1.004417 11.00000 -1.20000 AFIX 0 C10D 1 0.713732 -0.076475 0.954836 11.00000 0.04763 0.03871 = 0.04202 -0.00852 -0.01133 0.01312 C11D 1 0.786131 -0.052504 0.974869 11.00000 0.06027 0.05262 = 0.07044 -0.01209 -0.02631 0.01419 AFIX 43 H11D 2 0.802463 -0.063094 1.004047 11.00000 -1.20000 AFIX 0 C12D 1 0.831727 -0.015800 0.954178 11.00000 0.04808 0.04792 = 0.11276 -0.01199 -0.01847 0.00204 AFIX 43 H12D 2 0.880199 -0.000831 0.968584 11.00000 -1.20000 AFIX 0 C13D 1 0.809536 0.001413 0.911156 11.00000 0.05279 0.04429 = 0.12344 0.01700 0.00535 -0.00636 AFIX 43 H13D 2 0.843899 0.026574 0.896508 11.00000 -1.20000 AFIX 0 C14D 1 0.738310 -0.017723 0.889734 11.00000 0.05194 0.04221 = 0.07611 0.01098 0.00895 -0.00035 AFIX 43 H14D 2 0.723403 -0.004524 0.860993 11.00000 -1.20000 AFIX 0 C15D 1 0.687189 -0.057611 0.911236 11.00000 0.03635 0.02803 = 0.04119 0.00294 0.00318 0.01159 O1E 4 0.526097 0.124920 0.713326 11.00000 0.04672 0.04165 = 0.03399 0.00748 -0.01062 -0.02300 O2E 4 0.589709 0.092269 0.774731 11.00000 0.03493 0.03752 = 0.03387 0.00777 -0.00031 -0.00904 C1E 1 0.579702 0.129534 0.744703 11.00000 0.02668 0.03580 = 0.02168 -0.00609 0.00346 -0.00899 C2E 1 0.636092 0.188500 0.743444 11.00000 0.03986 0.04092 = 0.01601 -0.00003 0.00140 -0.01604 C3E 1 0.611998 0.256440 0.752660 11.00000 0.03246 0.03850 = 0.02379 -0.00024 -0.00026 -0.01649 C4E 1 0.540178 0.273404 0.767882 11.00000 0.03657 0.04212 = 0.04420 0.00730 -0.00276 -0.00724 AFIX 43 H4E 2 0.504627 0.237137 0.769751 11.00000 -1.20000 AFIX 0 C5E 1 0.520648 0.340780 0.779982 11.00000 0.04700 0.05682 = 0.04998 -0.00134 0.00183 -0.00125 AFIX 43 H5E 2 0.473034 0.350522 0.791158 11.00000 -1.20000 AFIX 0 C6E 1 0.572282 0.396132 0.775679 11.00000 0.06212 0.04440 = 0.07186 -0.00352 0.00153 -0.00335 AFIX 43 H6E 2 0.558095 0.442746 0.783277 11.00000 -1.20000 AFIX 0 C7E 1 0.640867 0.382983 0.760969 11.00000 0.05302 0.03539 = 0.07292 0.00917 -0.00262 -0.01019 AFIX 43 H7E 2 0.673895 0.420702 0.758042 11.00000 -1.20000 AFIX 0 C8E 1 0.665336 0.313119 0.749570 11.00000 0.04657 0.03284 = 0.03867 0.00541 -0.00207 -0.01335 C9E 1 0.736798 0.298106 0.737225 11.00000 0.03545 0.04569 = 0.04582 0.00363 0.00399 -0.01917 AFIX 43 H9E 2 0.770318 0.335259 0.733886 11.00000 -1.20000 AFIX 0 C10E 1 0.761556 0.230579 0.729491 11.00000 0.03659 0.05387 = 0.03623 -0.00371 0.00423 -0.01238 C11E 1 0.838091 0.215274 0.720562 11.00000 0.04244 0.07092 = 0.04994 0.00332 0.00588 -0.01276 AFIX 43 H11E 2 0.872439 0.252205 0.718054 11.00000 -1.20000 AFIX 0 C12E 1 0.862545 0.148720 0.715597 11.00000 0.03887 0.07869 = 0.05769 -0.00580 0.01156 -0.00034 AFIX 43 H12E 2 0.913630 0.139689 0.709668 11.00000 -1.20000 AFIX 0 C13E 1 0.812888 0.093320 0.719166 11.00000 0.04936 0.05844 = 0.05552 -0.00998 0.00537 0.00559 AFIX 43 H13E 2 0.831076 0.047169 0.716327 11.00000 -1.20000 AFIX 0 C14E 1 0.738180 0.104984 0.726726 11.00000 0.04769 0.05361 = 0.03079 -0.00390 0.00637 -0.00395 AFIX 43 H14E 2 0.704587 0.066810 0.727557 11.00000 -1.20000 AFIX 0 C15E 1 0.710887 0.174071 0.733322 11.00000 0.03779 0.04398 = 0.02375 -0.00260 0.00260 -0.01047 O1F 4 0.381158 -0.052505 0.724811 11.00000 0.04825 0.04061 = 0.02788 -0.00360 0.01070 -0.01988 O2F 4 0.349173 0.007772 0.786668 11.00000 0.04005 0.03834 = 0.02808 -0.00360 0.00839 -0.01127 C1F 1 0.343321 -0.042335 0.756332 11.00000 0.04013 0.03125 = 0.02436 0.00205 -0.00101 -0.01024 C2F 1 0.282201 -0.097299 0.759209 11.00000 0.04256 0.04458 = 0.02623 -0.00253 0.00907 -0.02316 C3F 1 0.308019 -0.163697 0.767811 11.00000 0.06161 0.04026 = 0.02430 0.00000 0.00913 -0.01949 C4F 1 0.384848 -0.179868 0.777566 11.00000 0.06480 0.05366 = 0.04540 0.01562 0.00876 -0.00678 AFIX 43 H4F 2 0.422356 -0.144337 0.778276 11.00000 -1.20000 AFIX 0 C5F 1 0.407838 -0.244570 0.786071 11.00000 0.10204 0.06178 = 0.04888 0.02118 0.00890 0.01132 AFIX 43 H5F 2 0.460356 -0.253060 0.793511 11.00000 -1.20000 AFIX 0 C6F 1 0.353829 -0.298909 0.783848 11.00000 0.15953 0.04790 = 0.05155 0.01469 0.01834 -0.00219 AFIX 43 H6F 2 0.370256 -0.344113 0.789318 11.00000 -1.20000 AFIX 0 C7F 1 0.280017 -0.287411 0.774150 11.00000 0.14125 0.04836 = 0.06024 0.01049 0.02119 -0.04158 AFIX 43 H7F 2 0.244853 -0.325075 0.772537 11.00000 -1.20000 AFIX 0 C8F 1 0.251250 -0.219417 0.765941 11.00000 0.08508 0.05158 = 0.05055 0.00662 0.02697 -0.03897 C9F 1 0.175599 -0.204912 0.756038 11.00000 0.07989 0.07456 = 0.05749 -0.00796 0.03375 -0.05297 AFIX 43 H9F 2 0.139103 -0.241595 0.753996 11.00000 -1.20000 AFIX 0 C10F 1 0.150522 -0.139581 0.748965 11.00000 0.04603 0.08996 = 0.04494 -0.00750 0.01681 -0.03278 C11F 1 0.071755 -0.124093 0.738799 11.00000 0.04169 0.13123 = 0.06609 -0.02235 0.01485 -0.04047 AFIX 43 H11F 2 0.034909 -0.160513 0.736597 11.00000 -1.20000 AFIX 0 C12F 1 0.048492 -0.060579 0.732348 11.00000 0.03491 0.16169 = 0.08111 0.00416 0.00249 -0.00841 AFIX 43 H12F 2 -0.004449 -0.052081 0.726751 11.00000 -1.20000 AFIX 0 C13F 1 0.101150 -0.006009 0.733709 11.00000 0.06356 0.11754 = 0.05685 0.01063 0.01642 0.01322 AFIX 43 H13F 2 0.083625 0.038933 0.728387 11.00000 -1.20000 AFIX 0 C14F 1 0.178454 -0.016732 0.742717 11.00000 0.04501 0.07485 = 0.03809 0.00331 0.00600 -0.00933 AFIX 43 H14F 2 0.213463 0.020914 0.743698 11.00000 -1.20000 AFIX 0 C15F 1 0.205515 -0.082878 0.750417 11.00000 0.04508 0.06258 = 0.03562 0.00037 0.00808 -0.02035 AG5 5 0.413036 -0.006685 0.579528 11.00000 0.04062 0.03879 = 0.03013 0.00348 0.00228 -0.00841 C21A 1 0.507277 0.123685 0.604597 11.00000 0.03912 0.04760 = 0.02907 0.00726 0.00947 -0.00762 AFIX 43 H21A 2 0.483873 0.128732 0.631465 11.00000 -1.20000 AFIX 0 N1A 3 0.489912 0.073950 0.571555 11.00000 0.03502 0.03990 = 0.03297 0.01009 0.00402 -0.00379 C22A 1 0.537302 0.085523 0.539847 11.00000 0.03997 0.03898 = 0.03092 0.00940 0.00993 0.00261 AFIX 43 H22A 2 0.538748 0.057682 0.512376 11.00000 -1.20000 AFIX 0 C23A 1 0.580551 0.141113 0.553238 11.00000 0.03085 0.04891 = 0.03187 0.00762 0.00744 0.00272 AFIX 43 H23A 2 0.617366 0.160523 0.537211 11.00000 -1.20000 AFIX 0 N2A 3 0.562087 0.165567 0.594872 11.00000 0.03873 0.04181 = 0.03365 0.01262 0.00341 -0.00580 C24A 1 0.591696 0.228191 0.623057 11.00000 0.08600 0.05764 = 0.04675 -0.00458 0.00884 -0.02844 AFIX 23 H24A 2 0.644194 0.238616 0.616612 11.00000 -1.20000 H24B 2 0.593423 0.220107 0.654682 11.00000 -1.20000 AFIX 0 C25A 1 0.538312 0.292152 0.613861 11.00000 0.12214 0.05336 = 0.07259 0.00762 -0.00424 -0.02139 AFIX 23 H25A 2 0.542499 0.303113 0.583185 11.00000 -1.20000 H25B 2 0.484812 0.277850 0.615545 11.00000 -1.20000 AFIX 0 C26A 1 0.554507 0.353934 0.643310 11.00000 0.09906 0.07732 = 0.08279 -0.00692 0.01846 -0.01536 AFIX 23 H26A 2 0.608262 0.368167 0.642407 11.00000 -1.20000 H26B 2 0.548210 0.344114 0.673974 11.00000 -1.20000 AFIX 0 C27A 1 0.504084 0.411897 0.631741 11.00000 0.08767 0.09819 = 0.10773 -0.00114 0.02704 0.01284 AFIX 33 H27A 2 0.517421 0.453069 0.652671 11.00000 -1.50000 H27B 2 0.450856 0.398532 0.633343 11.00000 -1.50000 H27C 2 0.510698 0.422342 0.601574 11.00000 -1.50000 AFIX 0 C21B 1 0.323045 -0.114229 0.620749 11.00000 0.04071 0.03988 = 0.02555 -0.00009 0.00199 -0.00219 AFIX 43 H21B 2 0.350997 -0.100926 0.648697 11.00000 -1.20000 AFIX 0 N1B 3 0.333457 -0.087046 0.584110 11.00000 0.03869 0.03332 = 0.02993 0.00021 -0.00082 -0.00584 C22B 1 0.282396 -0.120344 0.551553 11.00000 0.05062 0.04694 = 0.02112 -0.00175 -0.00042 -0.01144 AFIX 43 H22B 2 0.276423 -0.111425 0.521341 11.00000 -1.20000 AFIX 0 C23B 1 0.242173 -0.167673 0.569383 11.00000 0.04396 0.04515 = 0.03010 -0.00346 -0.00253 -0.01249 AFIX 43 H23B 2 0.203534 -0.198214 0.554274 11.00000 -1.20000 AFIX 0 N2B 3 0.268033 -0.163080 0.613724 11.00000 0.04597 0.04145 = 0.02899 -0.00164 0.00717 -0.00948 C24B 1 0.241412 -0.204866 0.646531 11.00000 0.05042 0.05010 = 0.03999 0.00442 0.00869 -0.01374 AFIX 23 H24C 2 0.185201 -0.202245 0.645414 11.00000 -1.20000 H24D 2 0.263212 -0.185627 0.676560 11.00000 -1.20000 AFIX 0 C25B 1 0.264098 -0.280221 0.638312 11.00000 0.05670 0.04525 = 0.04059 0.00351 0.00816 -0.01600 AFIX 23 H25C 2 0.238948 -0.307531 0.658565 11.00000 -1.20000 H25D 2 0.245010 -0.298170 0.607543 11.00000 -1.20000 AFIX 0 C26B 1 0.347754 -0.291207 0.644861 11.00000 0.06098 0.04678 = 0.05369 0.00819 -0.00495 -0.01264 AFIX 23 H26C 2 0.365472 -0.281554 0.676810 11.00000 -1.20000 H26D 2 0.373877 -0.257850 0.628788 11.00000 -1.20000 AFIX 0 C27B 1 0.370225 -0.365099 0.628522 11.00000 0.07497 0.04951 = 0.07252 0.00625 -0.00476 -0.00331 AFIX 33 H27D 2 0.425704 -0.369461 0.633494 11.00000 -1.50000 H27E 2 0.353708 -0.374706 0.596769 11.00000 -1.50000 H27F 2 0.345622 -0.398346 0.644860 11.00000 -1.50000 AFIX 0 AG6 5 0.514843 0.071946 0.921501 11.00000 0.04748 0.04393 = 0.03017 0.00181 0.00395 -0.00742 C21C 1 0.632336 0.159880 0.881932 11.00000 0.04137 0.04338 = 0.02586 0.00038 -0.00899 -0.00357 AFIX 43 H21C 2 0.613328 0.141510 0.852742 11.00000 -1.20000 AFIX 0 N1C 3 0.610245 0.138685 0.918589 11.00000 0.04745 0.04515 = 0.03179 0.00632 -0.00626 -0.00515 C22C 1 0.651333 0.178385 0.952892 11.00000 0.05224 0.05783 = 0.03002 0.00090 -0.00498 -0.01387 AFIX 43 H22C 2 0.647610 0.174930 0.983467 11.00000 -1.20000 AFIX 0 C23C 1 0.697380 0.222644 0.937067 11.00000 0.05532 0.05441 = 0.03240 0.00364 -0.01640 -0.01597 AFIX 43 H23C 2 0.731636 0.255641 0.953913 11.00000 -1.20000 AFIX 0 N2C 3 0.685313 0.210923 0.891482 11.00000 0.04565 0.04863 = 0.03133 0.00145 -0.00795 -0.01109 C24C 1 0.725012 0.245308 0.859722 11.00000 0.06175 0.05615 = 0.04067 0.01286 -0.00220 -0.01162 AFIX 23 H24E 2 0.730403 0.295372 0.870134 11.00000 -1.20000 H24F 2 0.693376 0.240736 0.830783 11.00000 -1.20000 AFIX 0 exyz c25c c25x eadp c25c c25x part 1 C25C 1 0.801735 0.217113 0.853176 10.50000 0.07989 0.10433 = 0.08371 0.04971 0.02635 0.01304 AFIX 23 H25E 2 0.794323 0.183728 0.826146 10.50000 -1.20000 H25F 2 0.831894 0.256358 0.845299 10.50000 -1.20000 AFIX 0 C26C 1 0.850161 0.184404 0.883618 10.50000 0.07522 0.07671 = 0.09519 0.04584 0.02911 0.01505 AFIX 23 H26E 2 0.818514 0.152261 0.897533 10.50000 -1.20000 H26F 2 0.870646 0.220462 0.907328 10.50000 -1.20000 AFIX 0 C27C 1 0.917634 0.143588 0.867426 10.50000 0.09098 0.07515 = 0.13429 0.06084 0.06948 0.01947 AFIX 33 H27G 2 0.945650 0.123577 0.892389 10.50000 -1.50000 H27H 2 0.951590 0.174697 0.854876 10.50000 -1.50000 H27I 2 0.898978 0.106286 0.844618 10.50000 -1.50000 AFIX 0 part 2 C25X 1 0.801735 0.217113 0.853176 10.50000 0.07989 0.10433 = 0.08371 0.04971 0.02635 0.01304 AFIX 23 H25G 2 0.819730 0.240562 0.828732 10.50000 -1.20000 H25H 2 0.835139 0.234217 0.880255 10.50000 -1.20000 AFIX 0 C26X 1 0.817411 0.152235 0.844857 10.50000 0.07633 0.07493 = 0.03209 0.01984 0.00536 -0.00126 AFIX 23 H26G 2 0.791071 0.135064 0.815474 10.50000 -1.20000 H26H 2 0.795961 0.126301 0.867160 10.50000 -1.20000 AFIX 0 C27X 1 0.904221 0.134626 0.844804 10.50000 0.09920 0.11360 = 0.08908 0.05839 0.04240 0.02670 AFIX 33 H27J 2 0.909800 0.084408 0.838384 10.50000 -1.50000 H27K 2 0.931048 0.150100 0.873952 10.50000 -1.50000 H27L 2 0.926006 0.158377 0.822042 10.50000 -1.50000 AFIX 0 part 0 C21D 1 0.367782 -0.011067 0.896936 11.00000 0.04717 0.04617 = 0.02997 0.00851 0.01011 0.00171 AFIX 43 H21D 2 0.368630 0.002107 0.867828 11.00000 -1.20000 AFIX 0 N1D 3 0.418943 0.009101 0.929956 11.00000 0.04921 0.04464 = 0.03059 0.00397 0.00865 -0.00049 C22D 1 0.397240 -0.021107 0.965624 11.00000 0.05573 0.05035 = 0.02845 0.00564 0.00935 0.00131 AFIX 43 H22D 2 0.423896 -0.016649 0.994500 11.00000 -1.20000 AFIX 0 C23D 1 0.332096 -0.058145 0.953256 11.00000 0.05199 0.05150 = 0.03787 0.01803 0.01402 0.00004 AFIX 43 H23D 2 0.304315 -0.083183 0.971695 11.00000 -1.20000 AFIX 0 N2D 3 0.313770 -0.052606 0.908837 11.00000 0.04431 0.04938 = 0.03356 0.00566 0.00792 0.00179 C24D 1 0.246712 -0.079547 0.881204 11.00000 0.05138 0.06902 = 0.03573 0.00316 0.00490 -0.00568 AFIX 23 H24E 2 0.243336 -0.130392 0.881959 11.00000 -1.20000 H24F 2 0.251027 -0.070523 0.850170 11.00000 -1.20000 AFIX 0 C25D 1 0.173769 -0.046045 0.896789 11.00000 0.05359 0.04563 = 0.05085 0.01334 0.00323 -0.00308 AFIX 23 H25E 2 0.164600 -0.062099 0.925608 11.00000 -1.20000 H25F 2 0.181116 0.004957 0.901374 11.00000 -1.20000 AFIX 0 C26D 1 0.105000 -0.063612 0.863909 11.00000 0.05579 0.05975 = 0.06115 0.00840 0.00340 -0.00171 AFIX 23 H26E 2 0.095626 -0.114370 0.860575 11.00000 -1.20000 H26F 2 0.114955 -0.049801 0.834632 11.00000 -1.20000 AFIX 0 C27D 1 0.034159 -0.026409 0.879069 11.00000 0.04820 0.07903 = 0.09257 0.00354 0.00601 0.00298 AFIX 33 H27G 2 -0.009745 -0.038853 0.857235 11.00000 -1.50000 H27H 2 0.042994 0.023872 0.881769 11.00000 -1.50000 H27I 2 0.023929 -0.040455 0.907895 11.00000 -1.50000 AFIX 0 AG7 5 0.830451 -0.532732 0.753806 11.00000 0.05333 0.04121 = 0.02344 0.00697 -0.00648 -0.01952 AG8 5 0.938926 -0.464494 0.703228 11.00000 0.02322 0.02366 = 0.02060 0.00137 0.00016 0.00108 AG9 5 1.042362 -0.358631 0.745721 11.00000 0.05331 0.04715 = 0.02233 -0.00551 0.00865 -0.02215 AG10 5 0.956093 -0.447507 0.796645 11.00000 0.02720 0.02476 = 0.01996 0.00186 0.00024 -0.00151 O1G 4 0.759601 -0.542805 0.689852 11.00000 0.04001 0.05475 = 0.02152 -0.00005 0.00032 -0.01347 O2G 4 0.856411 -0.527974 0.650639 11.00000 0.03182 0.06000 = 0.02897 -0.00713 -0.00189 -0.01363 C1G 1 0.789693 -0.543093 0.654614 11.00000 0.02846 0.02245 = 0.02576 -0.00221 -0.00139 -0.00331 C2G 1 0.740115 -0.566155 0.611736 11.00000 0.02061 0.03351 = 0.02450 -0.00079 0.00193 -0.00678 C3G 1 0.750867 -0.632992 0.590928 11.00000 0.02329 0.03312 = 0.02399 0.00402 0.00438 -0.00779 C4G 1 0.801332 -0.681169 0.609298 11.00000 0.03550 0.03667 = 0.02780 0.00367 0.00018 -0.00670 AFIX 43 H4G 2 0.830684 -0.667571 0.636763 11.00000 -1.20000 AFIX 0 C5G 1 0.809466 -0.745974 0.589261 11.00000 0.04228 0.03309 = 0.04273 -0.00429 -0.00084 0.00053 AFIX 43 H5G 2 0.842146 -0.777846 0.603200 11.00000 -1.20000 AFIX 0 C6G 1 0.768753 -0.765866 0.547263 11.00000 0.04806 0.03652 = 0.04358 -0.00782 0.00337 -0.01185 AFIX 43 H6G 2 0.776204 -0.810627 0.532551 11.00000 -1.20000 AFIX 0 C7G 1 0.719408 -0.722165 0.527740 11.00000 0.03749 0.03853 = 0.03408 -0.00534 0.00566 -0.01452 AFIX 43 H7G 2 0.692400 -0.736797 0.499707 11.00000 -1.20000 AFIX 0 C8G 1 0.707633 -0.654651 0.548769 11.00000 0.03319 0.03563 = 0.02318 -0.00046 0.00236 -0.01235 C9G 1 0.657846 -0.608379 0.530358 11.00000 0.03151 0.04477 = 0.02329 0.00270 -0.00452 -0.01224 AFIX 43 H9G 2 0.630629 -0.622281 0.502275 11.00000 -1.20000 AFIX 0 C10G 1 0.645560 -0.543035 0.550605 11.00000 0.02752 0.04280 = 0.03261 0.00379 -0.00323 -0.00511 C11G 1 0.592644 -0.496520 0.532248 11.00000 0.03216 0.05221 = 0.04666 0.00760 -0.01193 -0.00048 AFIX 43 H11G 2 0.566246 -0.509281 0.503781 11.00000 -1.20000 AFIX 0 C12G 1 0.578616 -0.433685 0.554495 11.00000 0.04321 0.05080 = 0.07064 0.01361 -0.01605 0.00618 AFIX 43 H12G 2 0.542821 -0.403335 0.541502 11.00000 -1.20000 AFIX 0 C13G 1 0.617380 -0.413982 0.596779 11.00000 0.04313 0.03662 = 0.06324 -0.00040 -0.00041 0.00524 AFIX 43 H13G 2 0.606275 -0.370891 0.612513 11.00000 -1.20000 AFIX 0 C14G 1 0.670413 -0.455848 0.615304 11.00000 0.03863 0.03783 = 0.04049 -0.00115 0.00182 -0.00164 AFIX 43 H14G 2 0.697002 -0.440828 0.643394 11.00000 -1.20000 AFIX 0 C15G 1 0.686704 -0.521084 0.593645 11.00000 0.02341 0.03588 = 0.02754 0.00143 0.00225 -0.00711 O1H 4 0.993114 -0.402683 0.650130 11.00000 0.03483 0.05171 = 0.02691 0.00665 0.00792 -0.00521 O2H 4 1.104297 -0.365315 0.686221 11.00000 0.05281 0.06727 = 0.02263 -0.00448 0.01017 -0.02039 C1H 1 1.060951 -0.384113 0.651634 11.00000 0.03741 0.02868 = 0.02678 0.00366 0.00706 -0.00563 C2H 1 1.093943 -0.383446 0.607519 11.00000 0.03221 0.03851 = 0.01970 -0.00449 0.00430 -0.01433 C3H 1 1.068595 -0.334046 0.578462 11.00000 0.03291 0.04335 = 0.02086 -0.00094 0.00483 -0.01192 C4H 1 1.015122 -0.281752 0.589395 11.00000 0.04496 0.04831 = 0.03455 0.00894 0.01530 0.00132 AFIX 43 H4H 2 0.994902 -0.279661 0.617226 11.00000 -1.20000 AFIX 0 C5H 1 0.992466 -0.234806 0.560806 11.00000 0.06215 0.04504 = 0.04773 0.01220 0.01175 -0.00070 AFIX 43 H5H 2 0.957409 -0.199843 0.568951 11.00000 -1.20000 AFIX 0 C6H 1 1.021226 -0.237945 0.518614 11.00000 0.05958 0.05475 = 0.04046 0.01505 0.00362 -0.00902 AFIX 43 H6H 2 1.005287 -0.204920 0.498776 11.00000 -1.20000 AFIX 0 C7H 1 1.070695 -0.287227 0.506664 11.00000 0.05061 0.05609 = 0.02539 0.00498 0.00338 -0.01926 AFIX 43 H7H 2 1.088441 -0.289120 0.478160 11.00000 -1.20000 AFIX 0 C8H 1 1.097249 -0.337074 0.536137 11.00000 0.03709 0.04287 = 0.02745 0.00236 0.00541 -0.01876 C9H 1 1.149680 -0.387407 0.524373 11.00000 0.04090 0.05150 = 0.02855 -0.00980 0.01302 -0.01871 AFIX 43 H9H 2 1.166848 -0.389960 0.495699 11.00000 -1.20000 AFIX 0 C10H 1 1.177518 -0.433986 0.553508 11.00000 0.04067 0.03801 = 0.03579 -0.01017 0.01505 -0.01806 C11H 1 1.234695 -0.482640 0.542522 11.00000 0.04781 0.04849 = 0.04756 -0.00928 0.02057 -0.01710 AFIX 43 H11H 2 1.252950 -0.485041 0.514134 11.00000 -1.20000 AFIX 0 C12H 1 1.263036 -0.525233 0.572080 11.00000 0.04382 0.04625 = 0.06032 -0.01076 0.01661 -0.01052 AFIX 43 H12H 2 1.303315 -0.555348 0.564819 11.00000 -1.20000 AFIX 0 C13H 1 1.234078 -0.526276 0.614056 11.00000 0.05703 0.03957 = 0.05326 0.00050 0.00926 -0.00568 AFIX 43 H13H 2 1.253601 -0.557843 0.634074 11.00000 -1.20000 AFIX 0 C14H 1 1.178069 -0.481433 0.625084 11.00000 0.04701 0.03874 = 0.03614 -0.00130 0.00725 -0.00872 AFIX 43 H14H 2 1.158194 -0.482763 0.652817 11.00000 -1.20000 AFIX 0 C15H 1 1.148348 -0.432360 0.596013 11.00000 0.03604 0.04006 = 0.02383 -0.00469 0.00231 -0.01251 O1I 4 1.051490 -0.293669 0.808880 11.00000 0.05745 0.04181 = 0.01785 -0.00194 0.00142 -0.01454 O2I 4 1.002243 -0.364793 0.852036 11.00000 0.05685 0.04486 = 0.02932 -0.00854 0.00564 -0.02551 C1I 1 1.042974 -0.315542 0.845651 11.00000 0.03617 0.03045 = 0.02304 -0.00470 -0.00194 -0.00564 C2I 1 1.089967 -0.279112 0.885801 11.00000 0.04034 0.02671 = 0.02130 0.00199 0.00268 -0.01005 C3I 1 1.164987 -0.299508 0.893789 11.00000 0.04128 0.03360 = 0.02424 0.00573 -0.00093 -0.01179 C4I 1 1.199554 -0.351225 0.865944 11.00000 0.04403 0.04089 = 0.03341 0.00426 0.00773 -0.00183 AFIX 43 H4I 2 1.170107 -0.373194 0.840424 11.00000 -1.20000 AFIX 0 C5I 1 1.272649 -0.370088 0.874552 11.00000 0.04544 0.05543 = 0.04377 0.01337 0.00890 -0.00251 AFIX 43 H5I 2 1.294318 -0.404399 0.855181 11.00000 -1.20000 AFIX 0 C6I 1 1.317035 -0.337966 0.913046 11.00000 0.04076 0.06877 = 0.06019 0.02020 -0.00227 -0.00375 AFIX 43 H6I 2 1.368614 -0.350971 0.919124 11.00000 -1.20000 AFIX 0 C7I 1 1.287529 -0.290317 0.940449 11.00000 0.04073 0.05724 = 0.04515 0.01298 -0.01128 -0.00993 AFIX 43 H7I 2 1.318081 -0.271176 0.966374 11.00000 -1.20000 AFIX 0 C8I 1 1.211378 -0.266764 0.932338 11.00000 0.04227 0.03657 = 0.03326 0.00825 -0.00711 -0.01324 C9I 1 1.179021 -0.217001 0.960654 11.00000 0.05657 0.04324 = 0.02897 0.00381 -0.01024 -0.01846 AFIX 43 H9I 2 1.209503 -0.195319 0.985869 11.00000 -1.20000 AFIX 0 C10I 1 1.103263 -0.198101 0.953075 11.00000 0.05896 0.03374 = 0.02293 0.00112 -0.00408 -0.01187 C11I 1 1.067913 -0.148259 0.982892 11.00000 0.08447 0.03981 = 0.03422 -0.01035 0.00240 -0.00887 AFIX 43 H11I 2 1.097547 -0.126106 1.008282 11.00000 -1.20000 AFIX 0 C12I 1 0.994233 -0.132685 0.975445 11.00000 0.09242 0.04106 = 0.04513 -0.00710 0.01496 0.00621 AFIX 43 H12I 2 0.971732 -0.101145 0.996181 11.00000 -1.20000 AFIX 0 C13I 1 0.950039 -0.162360 0.937459 11.00000 0.06179 0.04183 = 0.06643 -0.00949 0.00820 0.00461 AFIX 43 H13I 2 0.898232 -0.149507 0.932260 11.00000 -1.20000 AFIX 0 C14I 1 0.980167 -0.209864 0.907437 11.00000 0.05183 0.03834 = 0.03972 -0.00689 0.00520 -0.00679 AFIX 43 H14I 2 0.949139 -0.229538 0.881839 11.00000 -1.20000 AFIX 0 C15I 1 1.057153 -0.229434 0.914608 11.00000 0.05033 0.02875 = 0.02793 -0.00131 0.00032 -0.01272 O1J 4 0.906405 -0.506439 0.849302 11.00000 0.07191 0.04946 = 0.02821 0.01174 -0.00334 -0.03008 O2J 4 0.827504 -0.586247 0.813888 11.00000 0.10066 0.06612 = 0.03055 0.01772 -0.01306 -0.04606 C1J 1 0.862211 -0.555789 0.848082 11.00000 0.04020 0.03719 = 0.02994 0.00851 0.00095 -0.00368 C2J 1 0.848670 -0.580021 0.892041 11.00000 0.03957 0.02670 = 0.02982 0.00988 -0.00209 -0.01005 C3J 1 0.904054 -0.623172 0.912051 11.00000 0.03914 0.02895 = 0.02399 0.00416 0.00169 -0.00545 C4J 1 0.966048 -0.649647 0.889644 11.00000 0.04219 0.03224 = 0.04707 0.01133 0.01065 -0.00446 AFIX 43 H4J 2 0.972443 -0.636075 0.861169 11.00000 -1.20000 AFIX 0 C5J 1 1.016482 -0.693873 0.907829 11.00000 0.04842 0.05129 = 0.07874 0.02280 0.01004 0.00058 AFIX 43 H5J 2 1.056483 -0.712698 0.891850 11.00000 -1.20000 AFIX 0 C6J 1 1.008421 -0.711521 0.951159 11.00000 0.04973 0.06449 = 0.08172 0.02954 -0.00806 0.00760 AFIX 43 H6J 2 1.044118 -0.742028 0.964077 11.00000 -1.20000 AFIX 0 C7J 1 0.952678 -0.686864 0.974298 11.00000 0.06732 0.06450 = 0.04148 0.02901 -0.01043 -0.00301 AFIX 43 H7J 2 0.950247 -0.698969 1.003538 11.00000 -1.20000 AFIX 0 C8J 1 0.895358 -0.641625 0.955502 11.00000 0.05224 0.04024 = 0.03070 0.00953 -0.00042 -0.01157 C9J 1 0.834636 -0.618085 0.977211 11.00000 0.06627 0.04410 = 0.02697 0.00291 0.01133 -0.01889 AFIX 43 H9J 2 0.831050 -0.629736 1.006449 11.00000 -1.20000 AFIX 0 C10J 1 0.778130 -0.577794 0.958002 11.00000 0.05204 0.03656 = 0.05589 -0.00738 0.02605 -0.01496 C11J 1 0.715973 -0.554048 0.981851 11.00000 0.07401 0.03694 = 0.08210 -0.00757 0.03633 -0.00570 C12J 1 0.663251 -0.513991 0.962651 11.00000 0.06923 0.05285 = 0.11976 -0.00157 0.04416 -0.00049 AFIX 43 H12J 2 0.623079 -0.496669 0.979035 11.00000 -1.20000 AFIX 0 C13J 1 0.665446 -0.496735 0.918986 11.00000 0.06238 0.04460 = 0.13942 0.02167 0.02008 0.01347 AFIX 43 H13J 2 0.624644 -0.471602 0.905766 11.00000 -1.20000 AFIX 0 C14J 1 0.727225 -0.516171 0.894603 11.00000 0.05144 0.04714 = 0.10433 0.02618 0.01371 -0.00133 AFIX 43 H14J 2 0.729927 -0.501908 0.865908 11.00000 -1.20000 AFIX 0 C15J 1 0.785146 -0.557386 0.913776 11.00000 0.04547 0.02524 = 0.05663 0.00354 0.00839 -0.00481 O1K 4 1.023183 -0.545497 0.718251 11.00000 0.05246 0.04035 = 0.03509 -0.00342 -0.01054 0.02098 O2K 4 1.073956 -0.491015 0.782636 11.00000 0.03633 0.05498 = 0.03570 -0.00608 -0.00466 0.01631 C1K 1 1.072152 -0.538804 0.751125 11.00000 0.04257 0.04524 = 0.02979 0.00598 0.00406 0.01809 C2K 1 1.133636 -0.592156 0.751692 11.00000 0.03565 0.05171 = 0.03376 0.00203 -0.00022 0.01778 C3K 1 1.208373 -0.574411 0.743383 11.00000 0.04212 0.06629 = 0.03268 0.00360 0.00036 0.01543 C4K 1 1.230877 -0.506806 0.738046 11.00000 0.03992 0.08004 = 0.04302 0.00661 -0.00287 0.00792 AFIX 43 H4K 2 1.194853 -0.470662 0.740533 11.00000 -1.20000 AFIX 0 C5K 1 1.304343 -0.490894 0.729215 11.00000 0.04687 0.10316 = 0.05587 0.00644 0.00486 -0.00776 AFIX 43 H5K 2 1.318281 -0.444645 0.725475 11.00000 -1.20000 AFIX 0 C6K 1 1.357041 -0.543737 0.725947 11.00000 0.03152 0.13340 = 0.08976 0.00777 0.00876 0.00387 AFIX 43 H6K 2 1.407996 -0.532832 0.721309 11.00000 -1.20000 AFIX 0 C7K 1 1.337454 -0.610329 0.729219 11.00000 0.04426 0.12419 = 0.06766 -0.00436 0.00632 0.02744 AFIX 43 H7K 2 1.373975 -0.645540 0.724580 11.00000 -1.20000 AFIX 0 C8K 1 1.263380 -0.629289 0.739455 11.00000 0.04128 0.08722 = 0.04858 0.00898 0.00400 0.03080 C9K 1 1.241751 -0.696045 0.745829 11.00000 0.07016 0.07166 = 0.05831 0.00868 0.00255 0.04328 AFIX 43 H9K 2 1.277735 -0.732115 0.742715 11.00000 -1.20000 AFIX 0 C10K 1 1.171030 -0.712002 0.756372 11.00000 0.07415 0.05970 = 0.04043 0.00632 0.00547 0.03397 C11K 1 1.149960 -0.780792 0.765776 11.00000 0.10704 0.05652 = 0.06644 0.01362 0.00676 0.03985 AFIX 43 H11K 2 1.186108 -0.816922 0.764000 11.00000 -1.20000 AFIX 0 C12K 1 1.081131 -0.794129 0.776809 11.00000 0.11164 0.05134 = 0.06013 0.01180 -0.00421 0.01308 AFIX 43 H12K 2 1.069281 -0.839707 0.783061 11.00000 -1.20000 AFIX 0 C13K 1 1.024793 -0.742846 0.779583 11.00000 0.08446 0.06036 = 0.03985 0.01784 0.00074 0.00692 AFIX 43 H13K 2 0.975851 -0.753952 0.787570 11.00000 -1.20000 AFIX 0 C14K 1 1.040913 -0.677997 0.770821 11.00000 0.05828 0.05298 = 0.03164 0.01353 0.00048 0.00857 AFIX 43 H14K 2 1.002289 -0.644030 0.772016 11.00000 -1.20000 AFIX 0 C15K 1 1.114591 -0.658775 0.759754 11.00000 0.05088 0.04823 = 0.02758 0.00917 -0.00151 0.02076 O1L 4 0.832416 -0.402733 0.780405 11.00000 0.03818 0.03386 = 0.02765 0.00183 0.00188 0.00660 O2L 4 0.876238 -0.365670 0.720547 11.00000 0.04778 0.03895 = 0.02676 0.00907 0.01416 0.01977 C1L 1 0.831714 -0.364211 0.750786 11.00000 0.02282 0.03535 = 0.02161 0.00016 0.00060 0.00719 C2L 1 0.773688 -0.306044 0.749570 11.00000 0.03567 0.03794 = 0.02149 0.00402 0.00929 0.01358 C3L 1 0.697071 -0.322973 0.738317 11.00000 0.03491 0.04280 = 0.02885 0.00423 0.00722 0.01375 C4L 1 0.668031 -0.393108 0.730897 11.00000 0.04171 0.05447 = 0.03608 -0.00241 0.00725 0.00024 AFIX 43 H4L 2 0.702494 -0.430464 0.732831 11.00000 -1.20000 AFIX 0 C5L 1 0.592375 -0.406927 0.721191 11.00000 0.04669 0.06517 = 0.06038 -0.00731 0.00097 -0.00609 AFIX 43 H5L 2 0.574512 -0.453687 0.717391 11.00000 -1.20000 AFIX 0 C6L 1 0.539671 -0.352637 0.716645 11.00000 0.04156 0.09350 = 0.07322 -0.01257 0.00487 0.00848 AFIX 43 H6L 2 0.486985 -0.363355 0.709340 11.00000 -1.20000 AFIX 0 C7L 1 0.563840 -0.285082 0.722657 11.00000 0.03877 0.08309 = 0.05521 0.00992 0.00601 0.02107 AFIX 43 H7L 2 0.527930 -0.249127 0.719327 11.00000 -1.20000 AFIX 0 C8L 1 0.643753 -0.267797 0.734067 11.00000 0.04300 0.05353 = 0.03112 0.00114 0.00299 0.01731 C9L 1 0.668555 -0.200595 0.741459 11.00000 0.04668 0.04934 = 0.05408 0.00768 0.00588 0.02555 AFIX 43 H9L 2 0.632693 -0.164817 0.737336 11.00000 -1.20000 AFIX 0 C10L 1 0.745650 -0.181988 0.755040 11.00000 0.05665 0.02922 = 0.03239 0.00109 0.00704 0.01327 C11L 1 0.771246 -0.112426 0.765445 11.00000 0.07269 0.04078 = 0.06532 0.00588 0.01690 0.01218 AFIX 43 H11L 2 0.736453 -0.075757 0.761525 11.00000 -1.20000 AFIX 0 C12L 1 0.843991 -0.097681 0.780762 11.00000 0.08388 0.03058 = 0.06410 -0.00445 0.01280 -0.00312 AFIX 43 H12L 2 0.859522 -0.050539 0.788057 11.00000 -1.20000 AFIX 0 C13L 1 0.899289 -0.151162 0.786487 11.00000 0.06182 0.04448 = 0.04838 -0.00481 0.01500 -0.00338 AFIX 43 H13L 2 0.950614 -0.139816 0.797591 11.00000 -1.20000 AFIX 0 C14L 1 0.876254 -0.218579 0.775586 11.00000 0.05006 0.04020 = 0.03660 0.00270 0.01010 0.00941 AFIX 43 H14L 2 0.912522 -0.254221 0.779010 11.00000 -1.20000 AFIX 0 C15L 1 0.801001 -0.236921 0.759539 11.00000 0.04372 0.03629 = 0.02079 0.00005 0.01001 0.01429 AG11 5 0.912449 -0.468238 0.578525 11.00000 0.03921 0.04101 = 0.03083 0.00129 0.00287 0.00846 C21E 1 1.006847 -0.586739 0.607705 11.00000 0.04130 0.04466 = 0.04290 -0.00364 0.01012 0.00659 AFIX 43 H21E 2 0.982978 -0.581483 0.634411 11.00000 -1.20000 AFIX 0 N1E 3 0.988688 -0.551779 0.573514 11.00000 0.03683 0.03854 = 0.03456 -0.00352 0.00724 0.00149 C22E 1 1.036228 -0.575207 0.542485 11.00000 0.03371 0.05087 = 0.03508 -0.00641 0.00768 0.00086 AFIX 43 H22E 2 1.036913 -0.558991 0.514171 11.00000 -1.20000 AFIX 0 C23E 1 1.081550 -0.624300 0.557955 11.00000 0.03622 0.04274 = 0.04018 -0.01257 0.01076 0.00625 AFIX 43 H23E 2 1.118853 -0.649637 0.542853 11.00000 -1.20000 AFIX 0 N2E 3 1.063282 -0.630596 0.599896 11.00000 0.03728 0.04265 = 0.04458 -0.00058 0.00884 0.00834 exyz c24e c24y eadp c24e c24y isor c24e > c27y part 1 same c24y c25y c26y c27y C24E 1 1.094087 -0.679575 0.629682 10.60000 0.08637 0.07127 = 0.06914 0.02402 0.03005 0.03596 AFIX 23 H24G 2 1.090597 -0.661301 0.660976 10.60000 -1.20000 H24H 2 1.148132 -0.689226 0.625539 10.60000 -1.20000 AFIX 0 C25E 1 1.042239 -0.748533 0.616513 10.60000 0.08909 0.07217 = 0.05998 0.04194 0.03564 0.02747 AFIX 23 H25I 2 0.987965 -0.735713 0.616613 10.60000 -1.20000 H25J 2 1.050194 -0.767478 0.585900 10.60000 -1.20000 AFIX 0 C26Y 1 1.058455 -0.805092 0.647032 10.60000 0.08224 0.06892 = 0.05852 0.02669 0.02511 0.02504 AFIX 23 H26I 2 1.112794 -0.817674 0.646904 10.60000 -1.20000 H26J 2 1.050690 -0.785882 0.677623 10.60000 -1.20000 AFIX 0 C27E 1 1.010861 -0.869843 0.635515 10.60000 0.07728 0.06841 = 0.10037 0.03680 0.02918 0.02768 AFIX 33 H27M 2 1.026276 -0.903463 0.656481 10.60000 -1.50000 H27N 2 1.018159 -0.889740 0.605352 10.60000 -1.50000 H27O 2 0.956999 -0.858703 0.637175 10.60000 -1.50000 AFIX 0 part 2 C24Y 1 1.094087 -0.679575 0.629682 10.40000 0.08637 0.07127 = 0.06914 0.02402 0.03005 0.03596 AFIX 23 H24I 2 1.076473 -0.661829 0.658519 10.40000 -1.20000 H24J 2 1.149592 -0.669570 0.632892 10.40000 -1.20000 AFIX 0 C25Y 1 1.089638 -0.755327 0.629700 10.40000 0.06995 0.06905 = 0.07665 0.02015 0.00064 0.03513 AFIX 23 H25K 2 1.107132 -0.779296 0.602308 10.40000 -1.20000 H25L 2 1.120708 -0.770607 0.655743 10.40000 -1.20000 AFIX 0 C26E 1 1.015251 -0.767543 0.631671 10.40000 0.06966 0.06037 = 0.07441 0.01271 0.00101 0.03677 AFIX 23 H26K 2 0.985208 -0.741617 0.609753 10.40000 -1.20000 H26L 2 1.001684 -0.749969 0.661510 10.40000 -1.20000 AFIX 0 C27Y 1 0.992429 -0.848745 0.621932 10.40000 0.07425 0.07152 = 0.07373 0.03096 0.02291 0.02354 AFIX 33 H27P 2 0.937305 -0.854526 0.622476 10.40000 -1.50000 H27Q 2 1.019392 -0.874305 0.644709 10.40000 -1.50000 H27R 2 1.006719 -0.866750 0.592695 10.40000 -1.50000 AFIX 0 part 0 C21F 1 0.823672 -0.344014 0.616012 11.00000 0.03612 0.03738 = 0.02860 0.00904 0.00284 0.00633 AFIX 43 H21F 2 0.850736 -0.346365 0.644393 11.00000 -1.20000 AFIX 0 N1F 3 0.834189 -0.385889 0.579733 11.00000 0.03506 0.04064 = 0.02906 0.00389 0.00227 0.00399 C22F 1 0.785598 -0.363898 0.546531 11.00000 0.05704 0.05238 = 0.02132 0.00270 -0.00592 0.01226 AFIX 43 H22F 2 0.781048 -0.383811 0.516524 11.00000 -1.20000 AFIX 0 C23F 1 0.745263 -0.310289 0.562250 11.00000 0.05057 0.05173 = 0.02584 0.00718 -0.00188 0.01185 AFIX 43 H23F 2 0.707530 -0.285597 0.545999 11.00000 -1.20000 AFIX 0 N2F 3 0.769512 -0.298155 0.606745 11.00000 0.03763 0.04125 = 0.02531 0.01006 0.00611 0.01066 C24F 1 0.740854 -0.243735 0.638094 11.00000 0.04601 0.04840 = 0.03098 0.00374 0.01277 0.01322 AFIX 23 H24G 2 0.756668 -0.254152 0.668779 11.00000 -1.20000 H24H 2 0.684432 -0.244408 0.633860 11.00000 -1.20000 AFIX 0 C25F 1 0.769740 -0.171844 0.632318 11.00000 0.04894 0.04377 = 0.03802 0.00297 0.00673 0.01644 AFIX 23 H25G 2 0.757500 -0.163282 0.600942 11.00000 -1.20000 H25H 2 0.742015 -0.137330 0.650697 11.00000 -1.20000 AFIX 0 C26F 1 0.853570 -0.160406 0.644593 11.00000 0.05278 0.05140 = 0.05295 0.00492 0.00562 0.01463 AFIX 23 H26G 2 0.881295 -0.198101 0.628855 11.00000 -1.20000 H26H 2 0.865039 -0.163241 0.676830 11.00000 -1.20000 AFIX 0 C27F 1 0.882811 -0.091188 0.633578 11.00000 0.07569 0.04717 = 0.09356 0.00345 0.00938 -0.00188 AFIX 33 H27J 2 0.937780 -0.087030 0.642425 11.00000 -1.50000 H27K 2 0.856615 -0.053466 0.649605 11.00000 -1.50000 H27L 2 0.872922 -0.088369 0.601590 11.00000 -1.50000 AFIX 0 AG12 5 0.959543 -0.428939 0.921802 11.00000 0.04889 0.04268 = 0.03025 0.00296 0.00149 0.00506 C21G 1 1.094437 -0.513328 0.894049 11.00000 0.04515 0.04264 = 0.03446 0.01334 0.00129 -0.00124 AFIX 43 H21G 2 1.082435 -0.499740 0.865123 11.00000 -1.20000 AFIX 0 N1G 3 1.056721 -0.492833 0.928188 11.00000 0.05162 0.04174 = 0.03397 0.00646 -0.00676 0.00329 C22G 1 1.091383 -0.525170 0.962947 11.00000 0.04889 0.05354 = 0.03236 0.01214 -0.00464 -0.00236 AFIX 43 H22G 2 1.076352 -0.521311 0.992158 11.00000 -1.20000 AFIX 0 C23G 1 1.150366 -0.563402 0.948932 11.00000 0.04896 0.05587 = 0.03700 0.01248 -0.00545 0.00561 AFIX 43 H23G 2 1.184210 -0.590370 0.966189 11.00000 -1.20000 AFIX 0 N2G 3 1.151203 -0.555218 0.904853 11.00000 0.04353 0.04608 = 0.03562 0.00927 -0.00666 0.00369 C24G 1 1.207148 -0.583224 0.875575 11.00000 0.05414 0.06876 = 0.04026 0.00891 0.00061 0.00975 AFIX 23 H24I 2 1.192242 -0.571538 0.845062 11.00000 -1.20000 H24J 2 1.207823 -0.634394 0.874842 11.00000 -1.20000 AFIX 0 C25G 1 1.287909 -0.553105 0.891878 11.00000 0.05834 0.05463 = 0.05786 0.01449 0.00776 0.00784 AFIX 23 H25I 2 1.284722 -0.502242 0.898943 11.00000 -1.20000 H25J 2 1.307048 -0.573022 0.919442 11.00000 -1.20000 AFIX 0 C26G 1 1.343307 -0.568463 0.857804 11.00000 0.06388 0.06947 = 0.07244 0.01297 0.01602 0.01331 AFIX 23 H26I 2 1.349620 -0.619272 0.852436 11.00000 -1.20000 H26J 2 1.322396 -0.551686 0.829516 11.00000 -1.20000 AFIX 0 C27G 1 1.419845 -0.534498 0.872510 11.00000 0.06121 0.08136 = 0.09442 0.00300 0.01783 0.00439 AFIX 33 H27M 2 1.454165 -0.545221 0.849445 11.00000 -1.50000 H27N 2 1.441366 -0.552003 0.900065 11.00000 -1.50000 H27O 2 1.413857 -0.484145 0.877600 11.00000 -1.50000 AFIX 0 C21H 1 0.828371 -0.340740 0.885256 11.00000 0.04564 0.04328 = 0.02716 -0.00215 0.01009 0.00008 AFIX 43 H21H 2 0.835386 -0.359482 0.855897 11.00000 -1.20000 AFIX 0 N1H 3 0.865053 -0.361454 0.921214 11.00000 0.05031 0.05177 = 0.02668 0.00175 0.00881 0.00307 C22H 1 0.838426 -0.321953 0.956106 11.00000 0.06579 0.06421 = 0.02684 0.00225 0.01347 0.01189 AFIX 43 H22H 2 0.854598 -0.325352 0.986493 11.00000 -1.20000 AFIX 0 C23H 1 0.785674 -0.277341 0.940958 11.00000 0.06354 0.05916 = 0.03040 0.00280 0.01488 0.01528 AFIX 43 H23H 2 0.758513 -0.244383 0.958379 11.00000 -1.20000 AFIX 0 N2H 3 0.779024 -0.288974 0.895475 11.00000 0.04770 0.05289 = 0.02933 0.00684 0.01540 0.00975 exyz c24h c24z eadp c24h c24z part 1 C24H 1 0.725841 -0.255176 0.864712 10.50000 0.06995 0.05741 = 0.04137 0.01788 0.01333 0.01529 AFIX 23 H24K 2 0.750259 -0.248232 0.837623 10.50000 -1.20000 H24L 2 0.712138 -0.209157 0.878756 10.50000 -1.20000 AFIX 0 C25H 1 0.650991 -0.302262 0.851891 10.50000 0.06730 0.06488 = 0.04885 0.01154 -0.00460 0.02229 AFIX 23 H25K 2 0.615546 -0.278929 0.831061 10.50000 -1.20000 H25L 2 0.665179 -0.346959 0.836244 10.50000 -1.20000 AFIX 0 C26H 1 0.611397 -0.316265 0.889900 10.50000 0.06268 0.02940 = 0.06802 0.01765 0.00602 0.01425 AFIX 23 H26K 2 0.602525 -0.271799 0.907631 10.50000 -1.20000 H26L 2 0.644371 -0.344729 0.908930 10.50000 -1.20000 AFIX 0 C27H 1 0.536082 -0.353586 0.876624 10.50000 0.06198 0.07056 = 0.09186 0.02302 -0.02130 0.00885 AFIX 33 H27P 2 0.511569 -0.360824 0.903265 10.50000 -1.50000 H27Q 2 0.544654 -0.398570 0.860135 10.50000 -1.50000 H27R 2 0.503061 -0.325628 0.857841 10.50000 -1.50000 AFIX 0 part 2 C24Z 1 0.725841 -0.255176 0.864712 10.50000 0.06995 0.05741 = 0.04137 0.01788 0.01333 0.01529 AFIX 23 H24M 2 0.731187 -0.204388 0.872483 10.50000 -1.20000 H24N 2 0.741572 -0.265693 0.834485 10.50000 -1.20000 AFIX 0 C25Z 1 0.646902 -0.273618 0.863347 10.50000 0.06378 0.05333 = 0.05600 0.01407 0.00828 0.01793 AFIX 23 H25M 2 0.617010 -0.246298 0.842160 10.50000 -1.20000 H25N 2 0.629747 -0.260922 0.893034 10.50000 -1.20000 AFIX 0 C26Z 1 0.629946 -0.351410 0.849574 10.50000 0.08954 0.05498 = 0.07292 0.01516 0.00530 -0.00776 C27Z 1 0.546094 -0.371190 0.851379 10.50000 0.08339 0.11845 = 0.12212 0.08345 -0.03014 -0.02302 AFIX 33 H27S 2 0.538739 -0.421161 0.843041 10.50000 -1.50000 H27T 2 0.513776 -0.345720 0.830698 10.50000 -1.50000 H27U 2 0.532192 -0.359329 0.881552 10.50000 -1.50000 part 0 HKLF 4 ; data_Compound_7(rjc33b) _database_code_depnum_ccdc_archive 'CCDC 782890' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H22 Ag N3 O3' _chemical_formula_weight 472.29 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 9.6450(6) _cell_length_b 19.0589(11) _cell_length_c 21.2920(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3914.0(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9195 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 28.17 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.603 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1920 _exptl_absorpt_coefficient_mu 1.057 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8164 _exptl_absorpt_correction_T_max 0.9297 _exptl_absorpt_process_details 'SADABS v2004/1, Sheldrick, G.M., (2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37907 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0227 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 28.35 _reflns_number_total 4890 _reflns_number_gt 3882 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The geometry of the hydrogen atoms in the water solvate molecules was restrained with DFIX restraints. 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^)+(0.0345P)^2^+2.6244P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4890 _refine_ls_number_parameters 265 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.0723 _refine_ls_wR_factor_gt 0.0665 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _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 0.333810(18) 0.112704(8) 0.431419(8) 0.02605(6) Uani 1 1 d . . . C21 C 0.4013(2) -0.04300(12) 0.43476(11) 0.0281(5) Uani 1 1 d . . . H21 H 0.3080 -0.0531 0.4458 0.034 Uiso 1 1 calc R . . N1 N 0.4502(2) 0.02083(9) 0.42510(9) 0.0268(4) Uani 1 1 d . . . C22 C 0.5879(2) 0.01230(12) 0.41010(11) 0.0284(5) Uani 1 1 d . . . H22 H 0.6510 0.0491 0.4006 0.034 Uiso 1 1 calc R . . C23 C 0.6193(2) -0.05696(12) 0.41097(11) 0.0259(5) Uani 1 1 d . . . H23 H 0.7069 -0.0775 0.4022 0.031 Uiso 1 1 calc R . . N2 N 0.49975(19) -0.09153(9) 0.42696(9) 0.0234(4) Uani 1 1 d . . . C24 C 0.4806(2) -0.16771(11) 0.43325(11) 0.0252(4) Uani 1 1 d . . . H24A H 0.4315 -0.1780 0.4730 0.030 Uiso 1 1 calc R . . H24B H 0.5723 -0.1910 0.4347 0.030 Uiso 1 1 calc R . . C25 C 0.3976(2) -0.19628(11) 0.37839(10) 0.0230(4) Uani 1 1 d . . . H25A H 0.4494 -0.1876 0.3390 0.028 Uiso 1 1 calc R . . H25B H 0.3085 -0.1706 0.3757 0.028 Uiso 1 1 calc R . . C26 C 0.3679(2) -0.27434(11) 0.38399(10) 0.0227(4) Uani 1 1 d . . . H26A H 0.3237 -0.2907 0.3447 0.027 Uiso 1 1 calc R . . H26B H 0.4568 -0.2998 0.3887 0.027 Uiso 1 1 calc R . . N3 N 0.2765(2) -0.29215(10) 0.43773(9) 0.0227(4) Uani 1 1 d D . . H1N H 0.214(2) -0.2605(12) 0.4430(11) 0.034 Uiso 1 1 d D . . H2N H 0.325(2) -0.2970(13) 0.4710(10) 0.034 Uiso 1 1 d D . . O1 O -0.18412(16) -0.20148(10) 0.41640(8) 0.0328(4) Uani 1 1 d . . . O2 O 0.01682(17) -0.19960(9) 0.46727(7) 0.0328(4) Uani 1 1 d . . . C1 C -0.0563(2) -0.19255(11) 0.41904(10) 0.0221(4) Uani 1 1 d . . . C2 C 0.0185(2) -0.17294(11) 0.35909(9) 0.0208(4) Uani 1 1 d . . . C3 C 0.0537(2) -0.10236(11) 0.34759(11) 0.0242(4) Uani 1 1 d . . . C4 C 0.0138(2) -0.04683(12) 0.38906(12) 0.0300(5) Uani 1 1 d . . . H4 H -0.0364 -0.0574 0.4263 0.036 Uiso 1 1 calc R . . C5 C 0.0470(3) 0.02134(13) 0.37566(13) 0.0378(6) Uani 1 1 d . . . H5 H 0.0178 0.0578 0.4030 0.045 Uiso 1 1 calc R . . C6 C 0.1247(3) 0.03783(13) 0.32129(14) 0.0402(6) Uani 1 1 d . . . H6 H 0.1477 0.0853 0.3127 0.048 Uiso 1 1 calc R . . C7 C 0.1666(3) -0.01289(13) 0.28148(13) 0.0383(6) Uani 1 1 d . . . H7 H 0.2200 -0.0007 0.2456 0.046 Uiso 1 1 calc R . . C8 C 0.1318(2) -0.08511(12) 0.29241(11) 0.0274(5) Uani 1 1 d . . . C9 C 0.1721(2) -0.13828(13) 0.25152(11) 0.0296(5) Uani 1 1 d . . . H9 H 0.2260 -0.1268 0.2156 0.035 Uiso 1 1 calc R . . C10 C 0.1353(2) -0.20810(12) 0.26205(10) 0.0245(4) Uani 1 1 d . . . C11 C 0.1745(2) -0.26277(13) 0.21971(11) 0.0303(5) Uani 1 1 d . . . H11 H 0.2273 -0.2515 0.1834 0.036 Uiso 1 1 calc R . . C12 C 0.1377(2) -0.33049(13) 0.23040(11) 0.0314(5) Uani 1 1 d . . . H12 H 0.1656 -0.3661 0.2018 0.038 Uiso 1 1 calc R . . C13 C 0.0576(2) -0.34841(12) 0.28428(11) 0.0283(5) Uani 1 1 d . . . H13 H 0.0322 -0.3959 0.2914 0.034 Uiso 1 1 calc R . . C14 C 0.0172(2) -0.29784(11) 0.32558(10) 0.0236(4) Uani 1 1 d . . . H14 H -0.0371 -0.3105 0.3611 0.028 Uiso 1 1 calc R . . C15 C 0.0552(2) -0.22595(11) 0.31641(10) 0.0209(4) Uani 1 1 d . . . O1W O -0.2805(2) -0.34145(10) 0.44333(10) 0.0449(5) Uani 1 1 d D . . H1W H -0.253(4) -0.3020(12) 0.4363(15) 0.067 Uiso 1 1 d D . . H2W H -0.341(3) -0.3389(17) 0.4712(13) 0.067 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02712(10) 0.01971(9) 0.03132(10) -0.00077(7) -0.00126(7) 0.00490(6) C21 0.0182(10) 0.0245(11) 0.0414(13) 0.0004(10) -0.0014(9) 0.0017(8) N1 0.0260(9) 0.0210(9) 0.0333(11) -0.0012(8) -0.0028(8) 0.0010(7) C22 0.0271(12) 0.0237(11) 0.0343(12) 0.0013(9) 0.0025(10) -0.0025(9) C23 0.0187(10) 0.0250(11) 0.0341(12) -0.0017(9) 0.0023(9) -0.0006(9) N2 0.0200(8) 0.0182(8) 0.0321(10) -0.0005(7) -0.0034(8) -0.0004(7) C24 0.0195(10) 0.0179(9) 0.0383(12) 0.0026(9) -0.0060(9) 0.0000(8) C25 0.0202(10) 0.0215(10) 0.0273(11) 0.0000(8) 0.0015(8) -0.0003(8) C26 0.0208(10) 0.0197(10) 0.0275(11) -0.0029(8) -0.0011(8) 0.0003(8) N3 0.0226(9) 0.0208(9) 0.0247(9) 0.0002(7) -0.0026(7) -0.0018(7) O1 0.0199(8) 0.0446(10) 0.0341(9) -0.0026(8) 0.0054(7) -0.0015(7) O2 0.0285(9) 0.0436(10) 0.0263(9) 0.0073(7) -0.0019(7) 0.0021(7) C1 0.0208(10) 0.0182(10) 0.0274(11) -0.0024(8) 0.0041(8) 0.0014(8) C2 0.0136(9) 0.0259(10) 0.0228(10) 0.0019(8) -0.0016(7) 0.0001(8) C3 0.0169(10) 0.0268(11) 0.0290(11) 0.0041(9) -0.0039(8) 0.0019(8) C4 0.0225(11) 0.0271(11) 0.0403(13) -0.0007(10) -0.0032(10) 0.0020(9) C5 0.0346(13) 0.0262(12) 0.0526(16) -0.0014(11) -0.0105(12) -0.0001(10) C6 0.0409(14) 0.0245(12) 0.0552(17) 0.0114(11) -0.0118(13) -0.0053(11) C7 0.0396(14) 0.0350(13) 0.0403(14) 0.0151(11) -0.0064(12) -0.0075(11) C8 0.0237(11) 0.0299(11) 0.0287(12) 0.0099(9) -0.0032(9) -0.0014(9) C9 0.0263(11) 0.0393(12) 0.0231(11) 0.0089(10) -0.0001(9) -0.0026(10) C10 0.0178(10) 0.0338(11) 0.0219(10) 0.0015(9) -0.0022(8) 0.0019(9) C11 0.0223(11) 0.0478(14) 0.0209(11) -0.0008(10) -0.0013(9) 0.0077(10) C12 0.0280(12) 0.0375(13) 0.0287(12) -0.0081(10) -0.0039(9) 0.0087(10) C13 0.0243(11) 0.0280(12) 0.0325(12) -0.0041(9) -0.0049(9) 0.0020(9) C14 0.0172(10) 0.0285(11) 0.0250(11) 0.0008(9) -0.0019(8) 0.0009(8) C15 0.0133(9) 0.0256(10) 0.0238(10) 0.0033(8) -0.0021(8) 0.0032(8) O1W 0.0434(11) 0.0353(10) 0.0561(13) -0.0078(9) 0.0091(9) 0.0072(9) _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 N1 2.0841(18) . ? Ag1 N3 2.1069(18) 8_665 ? C21 N1 1.321(3) . ? C21 N2 1.336(3) . ? N1 C22 1.376(3) . ? C22 C23 1.354(3) . ? C23 N2 1.371(3) . ? N2 C24 1.470(3) . ? C24 C25 1.518(3) . ? C25 C26 1.520(3) . ? C26 N3 1.483(3) . ? N3 Ag1 2.1069(18) 8_655 ? O1 C1 1.246(3) . ? O2 C1 1.253(3) . ? C1 C2 1.513(3) . ? C2 C15 1.404(3) . ? C2 C3 1.409(3) . ? C3 C4 1.431(3) . ? C3 C8 1.434(3) . ? C4 C5 1.368(3) . ? C5 C6 1.415(4) . ? C6 C7 1.348(4) . ? C7 C8 1.436(3) . ? C8 C9 1.391(3) . ? C9 C10 1.395(3) . ? C10 C11 1.429(3) . ? C10 C15 1.432(3) . ? C11 C12 1.358(4) . ? C12 C13 1.425(3) . ? C13 C14 1.362(3) . ? C14 C15 1.432(3) . ? 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 N1 Ag1 N3 177.76(7) . 8_665 ? N1 C21 N2 111.4(2) . . ? C21 N1 C22 105.78(18) . . ? C21 N1 Ag1 124.86(16) . . ? C22 N1 Ag1 129.35(15) . . ? C23 C22 N1 109.1(2) . . ? C22 C23 N2 106.5(2) . . ? C21 N2 C23 107.22(18) . . ? C21 N2 C24 125.68(19) . . ? C23 N2 C24 127.09(18) . . ? N2 C24 C25 110.51(17) . . ? C24 C25 C26 112.97(18) . . ? N3 C26 C25 113.36(17) . . ? C26 N3 Ag1 116.60(13) . 8_655 ? O1 C1 O2 125.4(2) . . ? O1 C1 C2 117.9(2) . . ? O2 C1 C2 116.69(18) . . ? C15 C2 C3 120.92(19) . . ? C15 C2 C1 119.24(18) . . ? C3 C2 C1 119.82(18) . . ? C2 C3 C4 122.3(2) . . ? C2 C3 C8 119.2(2) . . ? C4 C3 C8 118.5(2) . . ? C5 C4 C3 120.7(2) . . ? C4 C5 C6 120.4(2) . . ? C7 C6 C5 120.9(2) . . ? C6 C7 C8 121.1(2) . . ? C9 C8 C3 119.5(2) . . ? C9 C8 C7 122.1(2) . . ? C3 C8 C7 118.4(2) . . ? C8 C9 C10 121.5(2) . . ? C9 C10 C11 121.8(2) . . ? C9 C10 C15 119.6(2) . . ? C11 C10 C15 118.6(2) . . ? C12 C11 C10 121.2(2) . . ? C11 C12 C13 120.3(2) . . ? C14 C13 C12 120.4(2) . . ? C13 C14 C15 121.1(2) . . ? C2 C15 C14 122.39(19) . . ? C2 C15 C10 119.20(19) . . ? C14 C15 C10 118.40(19) . . ? 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 N3 H1N O2 0.857(16) 2.291(17) 3.128(3) 165(3) . N3 H2N O2 0.852(16) 2.274(17) 3.080(2) 158(2) 4_546 N3 H2N O1 0.852(16) 2.40(2) 3.131(2) 144(2) 4_546 O1W H1W O1 0.810(17) 2.072(18) 2.883(3) 179(4) . O1W H2W O2 0.832(17) 2.04(2) 2.838(3) 162(3) 4_446 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.447 _refine_diff_density_min -0.546 _refine_diff_density_rms 0.070 _iucr_refine_instructions_details ; TITL RJC33b in Pbca CELL 0.71073 9.6450 19.0589 21.2920 90.000 90.000 90.000 ZERR 8.00 0.0006 0.0011 0.0012 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O AG UNIT 168 176 24 24 8 TEMP -123 SIZE 0.07 0.17 0.20 L.S. 8 acta 52 DFIX 0.83 0.02 O1w H1w O1w H2w DFIX 1.35 0.02 H1w H2w DFIX 0.88 0.02 N3 H1n N3 H2n DFIX 1.40 0.02 H1n H2n htab eqiv $1 x+1/2, -y-1/2, -z+1 eqiv $2 x-1/2, -y-1/2, -z+1 htab N3 O2 htab N3 O2_$1 htab N3 O1_$1 htab O1W O1 htab O1W O2_$2 eqiv $3 1-x, -y, 1-z mpla 5 c21 n1 c22 c23 n2 c21_$3 n1_$3 C22_$3 c23_$3 n2_$3 mpla 5 c21_$3 n1_$3 C22_$3 c23_$3 n2_$3 WGHT 0.034500 2.624400 FVAR 0.15975 AG1 5 0.333810 0.112704 0.431419 11.00000 0.02712 0.01971 = 0.03132 -0.00077 -0.00126 0.00490 C21 1 0.401279 -0.043002 0.434757 11.00000 0.01821 0.02455 = 0.04140 0.00040 -0.00145 0.00172 AFIX 43 H21 2 0.307988 -0.053120 0.445839 11.00000 -1.20000 AFIX 0 N1 3 0.450157 0.020829 0.425097 11.00000 0.02596 0.02097 = 0.03333 -0.00117 -0.00279 0.00104 C22 1 0.587920 0.012301 0.410095 11.00000 0.02714 0.02375 = 0.03432 0.00133 0.00247 -0.00245 AFIX 43 H22 2 0.650954 0.049116 0.400638 11.00000 -1.20000 AFIX 0 C23 1 0.619281 -0.056961 0.410968 11.00000 0.01870 0.02500 = 0.03413 -0.00171 0.00229 -0.00063 AFIX 43 H23 2 0.706888 -0.077540 0.402220 11.00000 -1.20000 AFIX 0 N2 3 0.499754 -0.091528 0.426957 11.00000 0.02001 0.01821 = 0.03213 -0.00046 -0.00342 -0.00040 C24 1 0.480627 -0.167714 0.433254 11.00000 0.01946 0.01787 = 0.03832 0.00262 -0.00605 -0.00003 AFIX 23 H24A 2 0.431531 -0.178047 0.473025 11.00000 -1.20000 H24B 2 0.572275 -0.191047 0.434725 11.00000 -1.20000 AFIX 0 C25 1 0.397560 -0.196277 0.378386 11.00000 0.02020 0.02154 = 0.02735 0.00000 0.00149 -0.00029 AFIX 23 H25A 2 0.449368 -0.187582 0.339009 11.00000 -1.20000 H25B 2 0.308550 -0.170588 0.375666 11.00000 -1.20000 AFIX 0 C26 1 0.367882 -0.274341 0.383989 11.00000 0.02076 0.01967 = 0.02753 -0.00285 -0.00110 0.00029 AFIX 23 H26A 2 0.323662 -0.290746 0.344683 11.00000 -1.20000 H26B 2 0.456785 -0.299762 0.388717 11.00000 -1.20000 AFIX 0 N3 3 0.276543 -0.292155 0.437729 11.00000 0.02262 0.02083 = 0.02473 0.00020 -0.00264 -0.00178 H1N 2 0.214444 -0.260524 0.443046 11.00000 -1.50000 H2N 2 0.324560 -0.296996 0.471017 11.00000 -1.50000 O1 4 -0.184123 -0.201481 0.416401 11.00000 0.01986 0.04456 = 0.03406 -0.00258 0.00536 -0.00147 O2 4 0.016821 -0.199600 0.467275 11.00000 0.02846 0.04358 = 0.02634 0.00732 -0.00187 0.00211 C1 1 -0.056312 -0.192552 0.419043 11.00000 0.02076 0.01817 = 0.02743 -0.00236 0.00414 0.00139 C2 1 0.018536 -0.172942 0.359090 11.00000 0.01360 0.02586 = 0.02285 0.00190 -0.00159 0.00008 C3 1 0.053704 -0.102362 0.347593 11.00000 0.01687 0.02678 = 0.02900 0.00410 -0.00395 0.00192 C4 1 0.013768 -0.046832 0.389065 11.00000 0.02252 0.02709 = 0.04026 -0.00071 -0.00320 0.00200 AFIX 43 H4 2 -0.036352 -0.057411 0.426288 11.00000 -1.20000 AFIX 0 C5 1 0.047020 0.021344 0.375663 11.00000 0.03461 0.02620 = 0.05262 -0.00138 -0.01047 -0.00007 AFIX 43 H5 2 0.017750 0.057810 0.403039 11.00000 -1.20000 AFIX 0 C6 1 0.124722 0.037835 0.321286 11.00000 0.04093 0.02446 = 0.05519 0.01141 -0.01184 -0.00525 AFIX 43 H6 2 0.147725 0.085345 0.312707 11.00000 -1.20000 AFIX 0 C7 1 0.166583 -0.012893 0.281478 11.00000 0.03958 0.03503 = 0.04034 0.01510 -0.00638 -0.00746 AFIX 43 H7 2 0.219959 -0.000671 0.245611 11.00000 -1.20000 AFIX 0 C8 1 0.131797 -0.085111 0.292409 11.00000 0.02372 0.02994 = 0.02867 0.00990 -0.00317 -0.00144 C9 1 0.172147 -0.138280 0.251521 11.00000 0.02628 0.03933 = 0.02308 0.00893 -0.00011 -0.00257 AFIX 43 H9 2 0.226016 -0.126785 0.215612 11.00000 -1.20000 AFIX 0 C10 1 0.135294 -0.208097 0.262055 11.00000 0.01780 0.03378 = 0.02189 0.00152 -0.00216 0.00188 C11 1 0.174518 -0.262770 0.219715 11.00000 0.02229 0.04780 = 0.02094 -0.00082 -0.00131 0.00768 AFIX 43 H11 2 0.227306 -0.251528 0.183415 11.00000 -1.20000 AFIX 0 C12 1 0.137746 -0.330493 0.230398 11.00000 0.02799 0.03747 = 0.02874 -0.00808 -0.00390 0.00875 AFIX 43 H12 2 0.165585 -0.366090 0.201825 11.00000 -1.20000 AFIX 0 C13 1 0.057571 -0.348414 0.284285 11.00000 0.02433 0.02795 = 0.03249 -0.00410 -0.00486 0.00202 AFIX 43 H13 2 0.032154 -0.395906 0.291430 11.00000 -1.20000 AFIX 0 C14 1 0.017204 -0.297842 0.325580 11.00000 0.01722 0.02846 = 0.02497 0.00083 -0.00189 0.00093 AFIX 43 H14 2 -0.037084 -0.310458 0.361055 11.00000 -1.20000 AFIX 0 C15 1 0.055245 -0.225950 0.316410 11.00000 0.01334 0.02559 = 0.02378 0.00326 -0.00212 0.00320 O1W 4 -0.280480 -0.341451 0.443333 11.00000 0.04341 0.03535 = 0.05609 -0.00779 0.00908 0.00718 H1W 2 -0.253122 -0.302015 0.436344 11.00000 -1.50000 H2W 2 -0.340652 -0.338911 0.471233 11.00000 -1.50000 HKLF 4 ;