data_ctm426b_sq # start Validation Reply Form _vrf_PLAT315_ctm426b_sq ; PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C10S Check RESPONSE: These alerts result from disordered acetonitrile solvent molecules. The hydrogen atoms of these solvent molecules could not be located in the electron density map and were therefore not included in the model. ; # end Validation Reply Form _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; 'C192 H144 Ag8 I2 N36, 6(C2 F6 N O4 S2), 1.4(C4 H10 O), 6.5(C2 H3 N)' ; _chemical_formula_sum 'C223 H178.50 Ag8 F36 I2 N48.50 O25.50 S12' _chemical_formula_weight 6131.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.9515 1.0590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4867 1.7423 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 21.6420(3) _cell_length_b 24.0386(4) _cell_length_c 25.2054(4) _cell_angle_alpha 80.5920(10) _cell_angle_beta 81.8190(10) _cell_angle_gamma 79.0120(10) _cell_volume 12615.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.0021222029 _cell_measurement_theta_min 0.798405677124 _cell_measurement_reflns_used 33259 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.614 _exptl_crystal_F_000 6116 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.060 _exptl_absorpt_coefficient_mu 0.952 _shelx_estimated_absorpt_T_min 0.928 _shelx_estimated_absorpt_T_max 0.945 _exptl_absorpt_correction_T_min 0.975301320063 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; CCP4 7.0.075: AIMLESS, version 0.7.4 : 13/12/18 Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.6889 _diffrn_detector 'Photon counting pixel array' _diffrn_radiation_type Synchrotron _diffrn_measurement_device 'Fixed \c 3-circle diffractometer' _diffrn_measurement_device_type 'Fluid Film Devices' _diffrn_measurement_method 'shutterless scans' _diffrn_measurement_specimen_support 'MiTeGen MicroMount' _diffrn_radiation_source 'Diamond Light Source Beamline I19-1' _diffrn_radiation_monochromator 'Silicon 111' _diffrn_reflns_number 157389 _diffrn_reflns_av_unetI/netI 0.1022 _diffrn_reflns_av_R_equivalents 0.1027 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 0.799 _diffrn_reflns_theta_max 25.503 _diffrn_reflns_theta_full 24.415 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measured_fraction_theta_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_point_group_measured_fraction_full 0.983 _reflns_number_total 50624 _reflns_number_gt 25956 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'GDA - generic data acquisition software' _computing_cell_refinement 'DIALS 2theta refinement, DIALS 1.14.11-gcbedd378c-release' _computing_data_reduction ; aimless (Evans, P. R. and Murshudov, G. N., 2013) ccp4 (Winn, M. D. et al., 2011) DIALS 1.14.11-gcbedd378c-release (Winter, G. et al., 2018) pointless (Evans, P., 2006) XIA2 0.5.900-ga3de5862-dials-1.14 (Winter, G., 2010) ; _computing_structure_solution 'SHELXT (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1255P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 50624 _refine_ls_number_parameters 3693 _refine_ls_number_restraints 7556 _refine_ls_R_factor_all 0.1226 _refine_ls_R_factor_gt 0.0741 _refine_ls_wR_factor_ref 0.2245 _refine_ls_wR_factor_gt 0.2033 _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_restrained_S_all 0.941 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.55623(2) 0.24398(2) 0.80657(2) 0.06710(15) Uani 1 1 d . . . . . Ag2 Ag 0.41713(2) 0.24344(2) 0.81134(2) 0.06862(16) Uani 1 1 d . . . . . Ag3 Ag 0.53811(3) 0.33055(2) 0.88259(2) 0.07040(16) Uani 1 1 d . . . . . Ag4 Ag 0.56111(2) 0.33057(2) 0.70804(2) 0.06339(15) Uani 1 1 d . . . . . Ag5 Ag 0.04209(2) 0.82917(2) 0.73709(2) 0.06263(14) Uani 1 1 d . . . . . Ag6 Ag 0.17978(2) 0.82663(2) 0.73558(2) 0.06267(14) Uani 1 1 d . . . . . Ag7 Ag 0.03165(2) 0.74546(2) 0.83884(2) 0.06458(15) Uani 1 1 d . . . . . Ag8 Ag 0.06239(2) 0.74167(2) 0.66270(2) 0.06175(14) Uani 1 1 d . . . . . I1 I 0.46548(2) 0.34811(2) 0.79307(2) 0.06382(13) Uani 1 1 d . . . . . I2 I 0.13014(2) 0.72483(2) 0.75332(2) 0.06271(13) Uani 1 1 d . . . . . N1 N 0.5559(3) 0.1749(2) 0.7485(2) 0.0683(14) Uani 1 1 d . U . . . N2 N 0.4530(3) 0.2105(2) 0.7264(2) 0.0633(13) Uani 1 1 d . U . . . N3 N 0.3357(3) 0.2747(2) 0.7509(2) 0.0662(14) Uani 1 1 d . U . . . N4 N -0.0335(2) 0.5723(3) 0.8445(3) 0.0732(16) Uani 1 1 d . U . . . N5 N -0.0645(2) 0.7192(3) 0.8534(2) 0.0620(13) Uani 1 1 d . U . . . N6 N -0.0923(3) 0.8128(3) 0.8687(2) 0.0735(15) Uani 1 1 d . U . . . N7 N 0.6667(3) 0.2521(2) 0.7923(2) 0.0664(14) Uani 1 1 d . U . . . N8 N 0.6566(2) 0.3404(3) 0.7375(2) 0.0671(14) Uani 1 1 d . U . . . N9 N 0.5839(3) 0.4267(2) 0.6734(2) 0.0630(13) Uani 1 1 d . U . . . N10 N 0.2403(2) 0.7240(2) 0.5316(2) 0.0663(14) Uani 1 1 d . U . . . N11 N 0.0823(2) 0.7839(2) 0.5769(2) 0.0612(13) Uani 1 1 d . U . . . N12 N -0.0218(3) 0.8234(3) 0.5960(2) 0.0688(15) Uani 1 1 d . U . . . N13 N 0.5483(3) 0.1837(3) 0.8931(2) 0.0735(16) Uani 1 1 d . U . . . N14 N 0.4931(3) 0.2572(2) 0.9382(2) 0.0661(14) Uani 1 1 d . U . . . N15 N 0.4551(3) 0.3721(3) 0.9448(2) 0.0652(14) Uani 1 1 d . U . . . N16 N 0.2746(3) 0.7876(3) 0.8922(3) 0.0723(15) Uani 1 1 d . U . . . N17 N 0.1933(3) 0.8843(3) 0.7944(2) 0.0710(15) Uani 1 1 d . U . . . N18 N 0.1462(3) 0.9525(3) 0.7307(3) 0.0854(18) Uani 1 1 d . U . . . N19 N 0.0258(3) 0.8897(3) 0.8079(2) 0.0710(15) Uani 1 1 d . U . . . N20 N 0.0645(2) 0.8191(3) 0.8736(2) 0.0653(14) Uani 1 1 d . U . . . N21 N 0.0950(3) 0.7031(3) 0.9124(2) 0.0683(14) Uani 1 1 d . U . . . N22 N 0.2710(3) 0.2877(3) 0.9643(3) 0.0768(16) Uani 1 1 d . U . . . N23 N 0.3805(3) 0.1921(3) 0.8904(3) 0.0756(16) Uani 1 1 d . U . . . N24 N 0.4420(3) 0.1216(3) 0.8444(3) 0.0839(18) Uani 1 1 d . U . . . N25 N -0.0641(2) 0.8191(2) 0.7300(2) 0.0599(13) Uani 1 1 d . U . . . N26 N -0.0389(2) 0.7273(2) 0.7052(2) 0.0611(13) Uani 1 1 d . U . . . N27 N 0.0501(2) 0.6431(2) 0.6630(2) 0.0655(14) Uani 1 1 d . U . . . N28 N 0.4280(3) 0.3544(2) 0.5754(2) 0.0669(15) Uani 1 1 d . U . . . N29 N 0.5654(2) 0.2862(2) 0.6347(2) 0.0618(13) Uani 1 1 d . U . . . N30 N 0.6618(3) 0.2440(2) 0.6635(2) 0.0690(15) Uani 1 1 d . U . . . N31 N 0.0644(3) 0.8948(2) 0.6576(2) 0.0653(14) Uani 1 1 d . U . . . N32 N 0.1716(2) 0.8598(2) 0.6438(2) 0.0606(13) Uani 1 1 d . U . . . N33 N 0.2803(2) 0.7965(2) 0.6832(2) 0.0648(14) Uani 1 1 d . U . . . N34 N 0.6205(3) 0.4936(3) 0.8263(2) 0.0714(15) Uani 1 1 d . U . . . N35 N 0.6367(3) 0.3492(3) 0.8805(2) 0.0689(14) Uani 1 1 d . U . . . N36 N 0.6487(3) 0.2610(3) 0.9312(3) 0.0814(17) Uani 1 1 d . U . . . C1 C 0.6101(3) 0.1406(3) 0.7382(3) 0.0683(17) Uani 1 1 d . U . . . H1 H 0.642018 0.138953 0.760958 0.082 Uiso 1 1 calc R U . . . C2 C 0.6251(3) 0.1058(3) 0.6959(3) 0.0733(19) Uani 1 1 d . U . . . H2 H 0.664488 0.080663 0.691954 0.088 Uiso 1 1 calc R U . . . C3 C 0.5814(4) 0.1098(3) 0.6615(3) 0.0746(19) Uani 1 1 d . U . . . H3 H 0.589988 0.088218 0.632146 0.090 Uiso 1 1 calc R U . . . C4 C 0.5229(3) 0.1464(3) 0.6699(3) 0.0683(17) Uani 1 1 d . U . . . C5 C 0.5097(3) 0.1759(3) 0.7150(3) 0.0613(15) Uani 1 1 d . U . . . C6 C 0.4745(4) 0.1539(3) 0.6355(3) 0.0752(19) Uani 1 1 d . U . . . H6 H 0.481217 0.135443 0.604077 0.090 Uiso 1 1 calc R U . . . C7 C 0.4183(4) 0.1881(3) 0.6484(3) 0.077(2) Uani 1 1 d . U . . . H7 H 0.385112 0.192883 0.626166 0.092 Uiso 1 1 calc R U . . . C8 C 0.4089(3) 0.2162(3) 0.6937(3) 0.0657(16) Uani 1 1 d . U . . . C9 C 0.3485(3) 0.2541(3) 0.7072(3) 0.0679(17) Uani 1 1 d . U . . . H9 H 0.318223 0.263202 0.681855 0.081 Uiso 1 1 calc R U . . . C10 C 0.2777(3) 0.3144(3) 0.7618(3) 0.0666(16) Uani 1 1 d . U . . . C11 C 0.2246(3) 0.3191(3) 0.7358(3) 0.0744(19) Uani 1 1 d . U . . . H11 H 0.223859 0.294727 0.709889 0.089 Uiso 1 1 calc R U . . . C12 C 0.1714(3) 0.3606(3) 0.7485(3) 0.0769(19) Uani 1 1 d . U . . . C13 C 0.1725(3) 0.3956(3) 0.7869(3) 0.0663(16) Uani 1 1 d . U . . . C14 C 0.2254(4) 0.3890(4) 0.8120(4) 0.083(2) Uani 1 1 d . U . . . H14 H 0.226202 0.413074 0.838139 0.099 Uiso 1 1 calc R U . . . C15 C 0.2779(3) 0.3487(3) 0.8010(3) 0.077(2) Uani 1 1 d . U . . . H15 H 0.313896 0.344442 0.819871 0.092 Uiso 1 1 calc R U . . . C16 C 0.1135(4) 0.3648(5) 0.7208(5) 0.123(4) Uani 1 1 d . U . . . H16A H 0.102197 0.403873 0.702315 0.184 Uiso 1 1 calc R U . . . H16B H 0.078311 0.355340 0.747673 0.184 Uiso 1 1 calc R U . . . H16C H 0.122163 0.337929 0.694206 0.184 Uiso 1 1 calc R U . . . C17 C 0.1169(3) 0.4418(3) 0.8006(3) 0.0681(17) Uani 1 1 d . U . . . C18 C 0.0703(3) 0.4299(3) 0.8438(3) 0.0755(19) Uani 1 1 d . U . . . C19 C 0.0218(4) 0.4747(3) 0.8556(3) 0.078(2) Uani 1 1 d . U . . . H19 H -0.011022 0.467028 0.883699 0.094 Uiso 1 1 calc R U . . . C20 C 0.0190(3) 0.5300(3) 0.8283(3) 0.0700(18) Uani 1 1 d . U . . . C21 C 0.0653(3) 0.5409(4) 0.7848(3) 0.0744(19) Uani 1 1 d . U . . . H21 H 0.063683 0.577914 0.764221 0.089 Uiso 1 1 calc R U . . . C22 C 0.1132(3) 0.4964(3) 0.7726(3) 0.0747(19) Uani 1 1 d . U . . . H22 H 0.145158 0.503814 0.743668 0.090 Uiso 1 1 calc R U . . . C23 C 0.0739(4) 0.3713(4) 0.8761(4) 0.098(3) Uani 1 1 d . U . . . H23A H 0.083014 0.342412 0.851522 0.148 Uiso 1 1 calc R U . . . H23B H 0.033316 0.368328 0.898339 0.148 Uiso 1 1 calc R U . . . H23C H 0.107654 0.364991 0.899662 0.148 Uiso 1 1 calc R U . . . C24 C -0.0262(3) 0.6234(3) 0.8383(3) 0.0673(17) Uani 1 1 d . U . . . H24 H 0.013757 0.633135 0.823253 0.081 Uiso 1 1 calc R U . . . C25 C -0.0792(3) 0.6691(3) 0.8539(3) 0.0640(16) Uani 1 1 d . U . . . C26 C -0.1417(3) 0.6564(4) 0.8688(3) 0.078(2) Uani 1 1 d . U . . . H26 H -0.149881 0.618938 0.869108 0.094 Uiso 1 1 calc R U . . . C27 C -0.1901(3) 0.7000(4) 0.8829(3) 0.078(2) Uani 1 1 d . U . . . H27 H -0.232471 0.693526 0.892282 0.094 Uiso 1 1 calc R U . . . C28 C -0.1745(3) 0.7545(3) 0.8827(3) 0.0725(18) Uani 1 1 d . U . . . C29 C -0.1116(3) 0.7629(3) 0.8691(3) 0.0662(16) Uani 1 1 d . U . . . C30 C -0.2210(4) 0.8032(4) 0.8962(3) 0.083(2) Uani 1 1 d . U . . . H30 H -0.264500 0.800243 0.905196 0.099 Uiso 1 1 calc R U . . . C31 C -0.2014(4) 0.8519(4) 0.8956(3) 0.085(2) Uani 1 1 d . U . . . H31 H -0.231224 0.884518 0.904265 0.102 Uiso 1 1 calc R U . . . C32 C -0.1359(4) 0.8565(4) 0.8822(3) 0.084(2) Uani 1 1 d . U . . . H32 H -0.123208 0.892074 0.882992 0.101 Uiso 1 1 calc R U . . . C41 C 0.7029(3) 0.2079(3) 0.8164(3) 0.0699(18) Uani 1 1 d . U . . . H41 H 0.683283 0.177512 0.836112 0.084 Uiso 1 1 calc R U . . . C42 C 0.7699(3) 0.2025(3) 0.8148(3) 0.0761(19) Uani 1 1 d . U . . . H42 H 0.794068 0.169165 0.832318 0.091 Uiso 1 1 calc R U . . . C43 C 0.7984(3) 0.2465(3) 0.7875(3) 0.078(2) Uani 1 1 d . U . . . H43 H 0.842939 0.244198 0.785665 0.093 Uiso 1 1 calc R U . . . C44 C 0.7609(3) 0.2955(3) 0.7621(3) 0.0700(17) Uani 1 1 d . U . . . C45 C 0.6944(3) 0.2960(3) 0.7632(3) 0.0628(15) Uani 1 1 d . U . . . C46 C 0.7857(4) 0.3436(4) 0.7334(4) 0.083(2) Uani 1 1 d . U . . . H46 H 0.829619 0.344869 0.731217 0.100 Uiso 1 1 calc R U . . . C47 C 0.7457(4) 0.3882(4) 0.7091(4) 0.084(2) Uani 1 1 d . U . . . H47 H 0.761224 0.421205 0.690211 0.101 Uiso 1 1 calc R U . . . C48 C 0.6809(3) 0.3845(3) 0.7121(3) 0.0650(16) Uani 1 1 d . U . . . C49 C 0.6387(3) 0.4315(3) 0.6830(3) 0.0699(18) Uani 1 1 d . U . . . H49 H 0.653042 0.466855 0.670760 0.084 Uiso 1 1 calc R U . . . C50 C 0.5417(3) 0.4721(3) 0.6481(3) 0.0585(15) Uani 1 1 d . U . . . C51 C 0.5578(3) 0.5236(3) 0.6206(2) 0.0576(15) Uani 1 1 d . U . . . H51 H 0.600809 0.528663 0.616036 0.069 Uiso 1 1 calc R U . . . C52 C 0.5120(3) 0.5680(3) 0.5997(3) 0.0595(15) Uani 1 1 d . U . . . C53 C 0.4489(3) 0.5592(3) 0.6051(2) 0.0558(14) Uani 1 1 d . U . . . C54 C 0.4338(3) 0.5077(3) 0.6321(3) 0.0654(16) Uani 1 1 d . U . . . H54 H 0.391099 0.501814 0.635866 0.079 Uiso 1 1 calc R U . . . C55 C 0.4786(3) 0.4649(3) 0.6536(3) 0.0650(16) Uani 1 1 d . U . . . H55 H 0.466565 0.430306 0.672348 0.078 Uiso 1 1 calc R U . . . C56 C 0.5310(3) 0.6239(3) 0.5719(3) 0.0709(18) Uani 1 1 d . U . . . H56A H 0.534085 0.625073 0.532570 0.106 Uiso 1 1 calc R U . . . H56B H 0.572100 0.626994 0.582069 0.106 Uiso 1 1 calc R U . . . H56C H 0.499003 0.655871 0.583032 0.106 Uiso 1 1 calc R U . . . C57 C 0.3961(3) 0.6052(3) 0.5843(3) 0.0599(15) Uani 1 1 d . U . . . C58 C 0.3835(3) 0.6125(3) 0.5306(3) 0.0577(15) Uani 1 1 d . U . . . C59 C 0.3314(3) 0.6531(3) 0.5160(3) 0.0651(17) Uani 1 1 d . U . . . H59 H 0.322502 0.659171 0.479464 0.078 Uiso 1 1 calc R U . . . C60 C 0.2925(3) 0.6847(3) 0.5522(3) 0.0612(15) Uani 1 1 d . U . . . C61 C 0.3059(3) 0.6780(3) 0.6051(3) 0.0642(16) Uani 1 1 d . U . . . H61 H 0.280027 0.700398 0.630262 0.077 Uiso 1 1 calc R U . . . C62 C 0.3576(3) 0.6381(3) 0.6208(3) 0.0639(16) Uani 1 1 d . U . . . H62 H 0.366923 0.633092 0.657191 0.077 Uiso 1 1 calc R U . . . C63 C 0.4236(3) 0.5770(3) 0.4900(3) 0.0664(18) Uani 1 1 d . U . . . H63A H 0.407159 0.588081 0.454878 0.100 Uiso 1 1 calc R U . . . H63B H 0.422355 0.536407 0.502500 0.100 Uiso 1 1 calc R U . . . H63C H 0.467485 0.583542 0.486417 0.100 Uiso 1 1 calc R U . . . C64 C 0.1904(3) 0.7369(3) 0.5635(3) 0.0665(17) Uani 1 1 d . U . . . H64 H 0.188790 0.721719 0.600778 0.080 Uiso 1 1 calc R U . . . C65 C 0.1344(3) 0.7760(3) 0.5423(3) 0.0706(19) Uani 1 1 d . U . . . C66 C 0.1378(4) 0.8004(4) 0.4875(3) 0.100(3) Uani 1 1 d . U . . . H66 H 0.176045 0.793119 0.464130 0.120 Uiso 1 1 calc R U . . . C67 C 0.0852(4) 0.8348(5) 0.4682(3) 0.108(3) Uani 1 1 d . U . . . H67 H 0.086917 0.852265 0.431551 0.130 Uiso 1 1 calc R U . . . C68 C 0.0277(3) 0.8440(4) 0.5040(3) 0.081(2) Uani 1 1 d . U . . . C69 C 0.0290(3) 0.8175(3) 0.5582(3) 0.0639(16) Uani 1 1 d . U . . . C70 C -0.0297(4) 0.8769(4) 0.4889(4) 0.097(3) Uani 1 1 d . U . . . H70 H -0.032951 0.894436 0.452615 0.117 Uiso 1 1 calc R U . . . C71 C -0.0805(4) 0.8831(4) 0.5271(4) 0.093(3) Uani 1 1 d . U . . . H71 H -0.119327 0.906216 0.518042 0.112 Uiso 1 1 calc R U . . . C72 C -0.0753(3) 0.8545(3) 0.5811(3) 0.078(2) Uani 1 1 d . U . . . H72 H -0.111643 0.858122 0.607142 0.093 Uiso 1 1 calc R U . . . C81 C 0.5700(4) 0.1302(3) 0.8921(3) 0.085(2) Uani 1 1 d . U . . . H81 H 0.593940 0.119128 0.859721 0.102 Uiso 1 1 calc R U . . . C82 C 0.5605(5) 0.0871(4) 0.9355(4) 0.095(3) Uani 1 1 d . U . . . H82 H 0.578613 0.048200 0.933173 0.114 Uiso 1 1 calc R U . . . C83 C 0.5248(4) 0.1026(4) 0.9810(4) 0.093(3) Uani 1 1 d . U . . . H83 H 0.516711 0.074543 1.011162 0.112 Uiso 1 1 calc R U . . . C84 C 0.5000(4) 0.1598(3) 0.9834(3) 0.078(2) Uani 1 1 d . U . . . C85 C 0.5143(4) 0.1996(3) 0.9393(3) 0.0728(18) Uani 1 1 d . U . . . C86 C 0.4633(5) 0.1796(4) 1.0289(4) 0.096(3) Uani 1 1 d . U . . . H86 H 0.454372 0.153587 1.060571 0.115 Uiso 1 1 calc R U . . . C87 C 0.4399(4) 0.2377(4) 1.0275(3) 0.084(2) Uani 1 1 d . U . . . H87 H 0.413074 0.251476 1.057518 0.100 Uiso 1 1 calc R U . . . C88 C 0.4561(3) 0.2758(3) 0.9818(3) 0.0659(16) Uani 1 1 d . U . . . C89 C 0.4333(3) 0.3361(3) 0.9805(3) 0.0618(15) Uani 1 1 d . U . . . H89 H 0.400700 0.348981 1.007411 0.074 Uiso 1 1 calc R U . . . C90 C 0.4301(3) 0.4331(3) 0.9435(3) 0.0640(16) Uani 1 1 d . U . . . C91 C 0.3996(3) 0.4570(3) 0.9883(3) 0.0733(19) Uani 1 1 d . U . . . H91 H 0.396055 0.433866 1.022577 0.088 Uiso 1 1 calc R U . . . C92 C 0.3740(3) 0.5148(3) 0.9835(3) 0.0683(17) Uani 1 1 d . U . . . C93 C 0.3793(3) 0.5493(3) 0.9340(3) 0.0627(15) Uani 1 1 d . U . . . C94 C 0.4124(3) 0.5244(3) 0.8891(3) 0.0701(18) Uani 1 1 d . U . . . H94 H 0.418012 0.547491 0.854942 0.084 Uiso 1 1 calc R U . . . C95 C 0.4370(3) 0.4659(3) 0.8944(3) 0.0684(17) Uani 1 1 d . U . . . H95 H 0.458536 0.449115 0.863832 0.082 Uiso 1 1 calc R U . . . C96 C 0.3389(5) 0.5410(4) 1.0341(4) 0.102(3) Uani 1 1 d . U . . . H96A H 0.365861 0.563411 1.046596 0.154 Uiso 1 1 calc R U . . . H96B H 0.329170 0.510153 1.062893 0.154 Uiso 1 1 calc R U . . . H96C H 0.299410 0.565831 1.024664 0.154 Uiso 1 1 calc R U . . . C97 C 0.3509(3) 0.6121(3) 0.9253(3) 0.0626(15) Uani 1 1 d . U . . . C98 C 0.3798(3) 0.6544(3) 0.9383(3) 0.0681(17) Uani 1 1 d . U . . . C99 C 0.3517(3) 0.7111(3) 0.9277(3) 0.0689(17) Uani 1 1 d . U . . . H99 H 0.370933 0.740047 0.937088 0.083 Uiso 1 1 calc R U . . . C100 C 0.2967(3) 0.7263(3) 0.9040(3) 0.0678(17) Uani 1 1 d . U . . . C101 C 0.2665(3) 0.6857(3) 0.8917(3) 0.0646(16) Uani 1 1 d . U . . . H101 H 0.227793 0.696604 0.876119 0.077 Uiso 1 1 calc R U . . . C102 C 0.2935(3) 0.6277(3) 0.9025(3) 0.0658(17) Uani 1 1 d . U . . . H102 H 0.273007 0.599051 0.894304 0.079 Uiso 1 1 calc R U . . . C103 C 0.4412(4) 0.6377(4) 0.9642(4) 0.090(2) Uani 1 1 d . U . . . H10A H 0.467048 0.604391 0.949471 0.134 Uiso 1 1 calc R U . . . H10B H 0.431509 0.628214 1.003471 0.134 Uiso 1 1 calc R U . . . H10C H 0.464554 0.669804 0.956417 0.134 Uiso 1 1 calc R U . . . C104 C 0.2443(3) 0.8068(3) 0.8518(3) 0.0694(17) Uani 1 1 d . U . . . H104 H 0.235503 0.780893 0.830229 0.083 Uiso 1 1 calc R U . . . C105 C 0.2223(3) 0.8689(3) 0.8376(3) 0.0703(17) Uani 1 1 d . U . . . C106 C 0.2334(4) 0.9092(3) 0.8677(3) 0.083(2) Uani 1 1 d . U . . . H106 H 0.253845 0.896445 0.899549 0.099 Uiso 1 1 calc R U . . . C107 C 0.2153(5) 0.9667(4) 0.8522(4) 0.101(3) Uani 1 1 d . U . . . H107 H 0.223399 0.994290 0.872261 0.122 Uiso 1 1 calc R U . . . C108 C 0.1844(4) 0.9831(4) 0.8054(4) 0.090(2) Uani 1 1 d . U . . . C109 C 0.1751(4) 0.9416(3) 0.7758(3) 0.0757(18) Uani 1 1 d . U . . . C110 C 0.1629(5) 1.0424(4) 0.7838(5) 0.108(3) Uani 1 1 d . U . . . H110 H 0.169547 1.073090 0.800457 0.129 Uiso 1 1 calc R U . . . C111 C 0.1328(5) 1.0518(4) 0.7386(5) 0.109(3) Uani 1 1 d . U . . . H111 H 0.116374 1.089924 0.724216 0.131 Uiso 1 1 calc R U . . . C112 C 0.1258(5) 1.0079(4) 0.7135(4) 0.096(2) Uani 1 1 d . U . . . H112 H 0.104940 1.017058 0.681695 0.115 Uiso 1 1 calc R U . . . C121 C 0.0063(4) 0.9453(3) 0.7911(3) 0.082(2) Uani 1 1 d . U . . . H121 H -0.010649 0.955708 0.757418 0.098 Uiso 1 1 calc R U . . . C122 C 0.0096(5) 0.9883(4) 0.8202(4) 0.101(3) Uani 1 1 d . U . . . H122 H -0.007645 1.026766 0.807687 0.121 Uiso 1 1 calc R U . . . C123 C 0.0370(5) 0.9761(4) 0.8660(4) 0.113(3) Uani 1 1 d . U . . . H123 H 0.043829 1.005580 0.884299 0.135 Uiso 1 1 calc R U . . . C124 C 0.0561(4) 0.9162(4) 0.8869(4) 0.086(2) Uani 1 1 d . U . . . C125 C 0.0485(3) 0.8764(3) 0.8562(3) 0.0697(17) Uani 1 1 d . U . . . C126 C 0.0825(5) 0.8991(4) 0.9346(4) 0.103(3) Uani 1 1 d . U . . . H126 H 0.088502 0.926733 0.955542 0.124 Uiso 1 1 calc R U . . . C127 C 0.1003(4) 0.8418(4) 0.9517(4) 0.096(3) Uani 1 1 d . U . . . H127 H 0.119441 0.828798 0.984149 0.115 Uiso 1 1 calc R U . . . C128 C 0.0892(3) 0.8034(3) 0.9196(3) 0.0703(17) Uani 1 1 d . U . . . C129 C 0.1080(3) 0.7405(3) 0.9369(3) 0.0737(18) Uani 1 1 d . U . . . H129 H 0.130727 0.728263 0.967532 0.088 Uiso 1 1 calc R U . . . C130 C 0.1161(3) 0.6428(3) 0.9275(3) 0.0696(17) Uani 1 1 d . U . . . C131 C 0.1248(4) 0.6177(4) 0.9805(3) 0.081(2) Uani 1 1 d . U . . . H131 H 0.115110 0.640685 1.008828 0.098 Uiso 1 1 calc R U . . . C132 C 0.1476(4) 0.5589(4) 0.9922(3) 0.083(2) Uani 1 1 d . U . . . C133 C 0.1617(3) 0.5268(3) 0.9503(3) 0.0724(18) Uani 1 1 d . U . . . C134 C 0.1520(3) 0.5511(3) 0.8980(3) 0.0720(18) Uani 1 1 d . U . . . H134 H 0.161156 0.527950 0.869822 0.086 Uiso 1 1 calc R U . . . C135 C 0.1287(3) 0.6098(3) 0.8861(3) 0.0694(17) Uani 1 1 d . U . . . H135 H 0.121669 0.626544 0.850157 0.083 Uiso 1 1 calc R U . . . C136 C 0.1563(5) 0.5344(4) 1.0506(4) 0.102(3) Uani 1 1 d . U . . . H13A H 0.196496 0.507545 1.051823 0.153 Uiso 1 1 calc R U . . . H13B H 0.121267 0.514271 1.066447 0.153 Uiso 1 1 calc R U . . . H13C H 0.156889 0.565516 1.071126 0.153 Uiso 1 1 calc R U . . . C137 C 0.1898(4) 0.4629(3) 0.9579(3) 0.0733(18) Uani 1 1 d . U . . . C138 C 0.1552(4) 0.4201(4) 0.9814(3) 0.0787(19) Uani 1 1 d . U . . . C139 C 0.1856(4) 0.3641(4) 0.9836(3) 0.081(2) Uani 1 1 d . U . . . H139 H 0.162740 0.334853 1.001052 0.097 Uiso 1 1 calc R U . . . C140 C 0.2476(4) 0.3481(3) 0.9617(3) 0.0743(18) Uani 1 1 d . U . . . C141 C 0.2830(3) 0.3897(3) 0.9403(3) 0.0726(18) Uani 1 1 d . U . . . H141 H 0.326274 0.379501 0.926764 0.087 Uiso 1 1 calc R U . . . C142 C 0.2544(4) 0.4481(3) 0.9387(3) 0.0762(19) Uani 1 1 d . U . . . H142 H 0.278758 0.477240 0.924559 0.091 Uiso 1 1 calc R U . . . C143 C 0.0867(4) 0.4331(4) 1.0027(4) 0.098(3) Uani 1 1 d . U . . . H14A H 0.065283 0.465096 0.978821 0.147 Uiso 1 1 calc R U . . . H14B H 0.082837 0.443517 1.039203 0.147 Uiso 1 1 calc R U . . . H14C H 0.067053 0.399326 1.004074 0.147 Uiso 1 1 calc R U . . . C144 C 0.3162(3) 0.2694(3) 0.9306(3) 0.0718(18) Uani 1 1 d . U . . . H144 H 0.336103 0.295581 0.904508 0.086 Uiso 1 1 calc R U . . . C145 C 0.3375(3) 0.2082(3) 0.9316(3) 0.0732(18) Uani 1 1 d . U . . . C146 C 0.3140(4) 0.1665(4) 0.9728(3) 0.090(2) Uani 1 1 d . U . . . H146 H 0.283724 0.179126 1.001453 0.108 Uiso 1 1 calc R U . . . C147 C 0.3332(4) 0.1105(4) 0.9723(4) 0.093(3) Uani 1 1 d . U . . . H147 H 0.317591 0.083485 1.000308 0.111 Uiso 1 1 calc R U . . . C148 C 0.3780(4) 0.0922(4) 0.9285(4) 0.088(2) Uani 1 1 d . U . . . C149 C 0.4007(4) 0.1344(4) 0.8877(3) 0.081(2) Uani 1 1 d . U . . . C150 C 0.3995(4) 0.0351(4) 0.9197(4) 0.101(3) Uani 1 1 d . U . . . H150 H 0.385386 0.004880 0.944959 0.121 Uiso 1 1 calc R U . . . C151 C 0.4399(5) 0.0230(4) 0.8756(5) 0.110(3) Uani 1 1 d . U . . . H151 H 0.453629 -0.015518 0.869044 0.132 Uiso 1 1 calc R U . . . C152 C 0.4617(4) 0.0687(4) 0.8393(4) 0.105(3) Uani 1 1 d . U . . . H152 H 0.492482 0.059659 0.809677 0.126 Uiso 1 1 calc R U . . . C161 C -0.1074(3) 0.8616(3) 0.7451(3) 0.0690(18) Uani 1 1 d . U . . . H161 H -0.094086 0.895732 0.749801 0.083 Uiso 1 1 calc R U . . . C162 C -0.1730(3) 0.8589(4) 0.7545(3) 0.0753(19) Uani 1 1 d . U . . . H162 H -0.202684 0.891020 0.764771 0.090 Uiso 1 1 calc R U . . . C163 C -0.1925(3) 0.8124(4) 0.7491(4) 0.083(2) Uani 1 1 d . U . . . H163 H -0.236498 0.810799 0.755014 0.099 Uiso 1 1 calc R U . . . C164 C -0.1486(3) 0.7640(4) 0.7346(3) 0.0742(18) Uani 1 1 d . U . . . C165 C -0.0843(3) 0.7704(3) 0.7233(3) 0.0635(16) Uani 1 1 d . U . . . C166 C -0.1646(3) 0.7121(4) 0.7286(4) 0.094(3) Uani 1 1 d . U . . . H166 H -0.207479 0.706562 0.736445 0.113 Uiso 1 1 calc R U . . . C167 C -0.1184(3) 0.6689(4) 0.7115(4) 0.084(2) Uani 1 1 d . U . . . H167 H -0.128624 0.633021 0.707959 0.101 Uiso 1 1 calc R U . . . C168 C -0.0563(3) 0.6789(3) 0.6995(3) 0.0668(17) Uani 1 1 d . U . . . C169 C -0.0055(3) 0.6337(3) 0.6808(3) 0.0708(18) Uani 1 1 d . U . . . H169 H -0.014609 0.596365 0.682179 0.085 Uiso 1 1 calc R U . . . C170 C 0.0989(3) 0.5998(3) 0.6469(3) 0.0622(16) Uani 1 1 d . U . . . C171 C 0.0906(3) 0.5534(3) 0.6247(3) 0.078(2) Uani 1 1 d . U . . . H171 H 0.049151 0.550335 0.618539 0.093 Uiso 1 1 calc R U . . . C172 C 0.1427(3) 0.5096(3) 0.6107(4) 0.079(2) Uani 1 1 d . U . . . C173 C 0.2031(3) 0.5172(3) 0.6183(3) 0.0673(17) Uani 1 1 d . U . . . C174 C 0.2107(3) 0.5634(3) 0.6407(3) 0.0675(17) Uani 1 1 d . U . . . H174 H 0.251937 0.566255 0.647593 0.081 Uiso 1 1 calc R U . . . C175 C 0.1603(3) 0.6063(3) 0.6537(3) 0.0648(17) Uani 1 1 d . U . . . H175 H 0.167327 0.639246 0.666753 0.078 Uiso 1 1 calc R U . . . C176 C 0.1320(4) 0.4594(4) 0.5875(5) 0.106(3) Uani 1 1 d . U . . . H17A H 0.143687 0.465010 0.548242 0.159 Uiso 1 1 calc R U . . . H17B H 0.087145 0.455741 0.595355 0.159 Uiso 1 1 calc R U . . . H17C H 0.158021 0.424573 0.603727 0.159 Uiso 1 1 calc R U . . . C177 C 0.2608(3) 0.4725(3) 0.6059(3) 0.0679(17) Uani 1 1 d . U . . . C178 C 0.2920(3) 0.4725(3) 0.5530(3) 0.0703(18) Uani 1 1 d . U . . . C179 C 0.3471(3) 0.4312(3) 0.5459(3) 0.0732(19) Uani 1 1 d . U . . . H179 H 0.368780 0.429338 0.510520 0.088 Uiso 1 1 calc R U . . . C180 C 0.3706(3) 0.3932(3) 0.5887(3) 0.0676(17) Uani 1 1 d . U . . . C181 C 0.3395(3) 0.3946(3) 0.6399(3) 0.0684(18) Uani 1 1 d . U . . . H181 H 0.355013 0.368446 0.669526 0.082 Uiso 1 1 calc R U . . . C182 C 0.2850(3) 0.4346(3) 0.6478(3) 0.0692(17) Uani 1 1 d . U . . . H182 H 0.263722 0.435898 0.683411 0.083 Uiso 1 1 calc R U . . . C183 C 0.2694(4) 0.5142(4) 0.5068(3) 0.090(2) Uani 1 1 d . U . . . H18A H 0.300445 0.510052 0.474718 0.135 Uiso 1 1 calc R U . . . H18B H 0.264261 0.553102 0.515692 0.135 Uiso 1 1 calc R U . . . H18C H 0.228657 0.506899 0.499406 0.135 Uiso 1 1 calc R U . . . C184 C 0.4644(3) 0.3346(3) 0.6121(3) 0.0668(17) Uani 1 1 d . U . . . H184 H 0.453186 0.344459 0.647590 0.080 Uiso 1 1 calc R U . . . C185 C 0.5253(3) 0.2956(3) 0.5983(3) 0.0641(16) Uani 1 1 d . U . . . C186 C 0.5371(3) 0.2701(3) 0.5502(3) 0.0723(19) Uani 1 1 d . U . . . H186 H 0.505792 0.276399 0.525985 0.087 Uiso 1 1 calc R U . . . C187 C 0.5945(4) 0.2363(3) 0.5391(3) 0.077(2) Uani 1 1 d . U . . . H187 H 0.604831 0.221336 0.505746 0.093 Uiso 1 1 calc R U . . . C188 C 0.6384(3) 0.2239(3) 0.5781(3) 0.0680(17) Uani 1 1 d . U . . . C189 C 0.6228(3) 0.2500(3) 0.6255(3) 0.0650(16) Uani 1 1 d . U . . . C190 C 0.6962(3) 0.1863(3) 0.5721(3) 0.0743(19) Uani 1 1 d . U . . . H190 H 0.708229 0.166782 0.541364 0.089 Uiso 1 1 calc R U . . . C191 C 0.7343(3) 0.1789(3) 0.6121(3) 0.0766(19) Uani 1 1 d . U . . . H191 H 0.773519 0.153266 0.609649 0.092 Uiso 1 1 calc R U . . . C192 C 0.7165(3) 0.2086(3) 0.6569(3) 0.0704(18) Uani 1 1 d . U . . . H192 H 0.744788 0.203197 0.683578 0.084 Uiso 1 1 calc R U . . . C201 C 0.0147(4) 0.9295(3) 0.6384(3) 0.075(2) Uani 1 1 d . U . . . H201 H -0.024710 0.929831 0.660537 0.090 Uiso 1 1 calc R U . . . C202 C 0.0144(3) 0.9654(3) 0.5891(3) 0.077(2) Uani 1 1 d . U . . . H202 H -0.023444 0.989369 0.578685 0.093 Uiso 1 1 calc R U . . . C203 C 0.0692(4) 0.9650(4) 0.5568(3) 0.082(2) Uani 1 1 d . U . . . H203 H 0.070808 0.989348 0.523056 0.098 Uiso 1 1 calc R U . . . C204 C 0.1252(3) 0.9280(3) 0.5729(3) 0.0708(18) Uani 1 1 d . U . . . C205 C 0.1211(3) 0.8954(3) 0.6234(3) 0.0607(15) Uani 1 1 d . U . . . C206 C 0.1851(4) 0.9250(4) 0.5406(3) 0.083(2) Uani 1 1 d . U . . . H206 H 0.189224 0.946850 0.505701 0.100 Uiso 1 1 calc R U . . . C207 C 0.2355(4) 0.8909(3) 0.5605(3) 0.0742(19) Uani 1 1 d . U . . . H207 H 0.275891 0.888574 0.539722 0.089 Uiso 1 1 calc R U . . . C208 C 0.2284(3) 0.8581(3) 0.6127(3) 0.0674(17) Uani 1 1 d . U . . . C209 C 0.2823(3) 0.8199(3) 0.6343(3) 0.0711(18) Uani 1 1 d . U . . . H209 H 0.320427 0.812225 0.610866 0.085 Uiso 1 1 calc R U . . . C210 C 0.3334(3) 0.7564(3) 0.7033(3) 0.0624(15) Uani 1 1 d . U . . . C211 C 0.3963(3) 0.7572(3) 0.6825(3) 0.0733(19) Uani 1 1 d . U . . . H211 H 0.406016 0.786236 0.653778 0.088 Uiso 1 1 calc R U . . . C212 C 0.4441(3) 0.7176(4) 0.7020(3) 0.0737(19) Uani 1 1 d . U . . . C213 C 0.4303(3) 0.6741(3) 0.7433(3) 0.0656(16) Uani 1 1 d . U . . . C214 C 0.3666(3) 0.6738(3) 0.7650(3) 0.0665(17) Uani 1 1 d . U . . . H214 H 0.356611 0.645208 0.794084 0.080 Uiso 1 1 calc R U . . . C215 C 0.3191(3) 0.7140(3) 0.7449(3) 0.0652(17) Uani 1 1 d . U . . . H215 H 0.276300 0.712859 0.759368 0.078 Uiso 1 1 calc R U . . . C216 C 0.5134(4) 0.7197(5) 0.6787(4) 0.104(3) Uani 1 1 d . U . . . H21A H 0.514879 0.738974 0.641258 0.156 Uiso 1 1 calc R U . . . H21B H 0.537189 0.680612 0.679461 0.156 Uiso 1 1 calc R U . . . H21C H 0.532278 0.740786 0.700502 0.156 Uiso 1 1 calc R U . . . C217 C 0.4798(3) 0.6273(3) 0.7663(3) 0.0610(15) Uani 1 1 d . U . . . C218 C 0.5174(3) 0.6357(3) 0.8038(3) 0.0694(17) Uani 1 1 d . U . . . C219 C 0.5628(3) 0.5912(3) 0.8226(3) 0.0708(17) Uani 1 1 d . U . . . H219 H 0.588552 0.596782 0.848185 0.085 Uiso 1 1 calc R U . . . C220 C 0.5713(3) 0.5382(3) 0.8046(3) 0.0642(16) Uani 1 1 d . U . . . C221 C 0.5340(3) 0.5287(3) 0.7680(3) 0.0688(17) Uani 1 1 d . U . . . H221 H 0.539225 0.492311 0.756301 0.083 Uiso 1 1 calc R U . . . C222 C 0.4885(3) 0.5738(3) 0.7487(3) 0.0701(17) Uani 1 1 d . U . . . H222 H 0.462958 0.568176 0.723027 0.084 Uiso 1 1 calc R U . . . C223 C 0.5077(4) 0.6917(4) 0.8258(4) 0.087(2) Uani 1 1 d . U . . . H22A H 0.517931 0.721854 0.796499 0.130 Uiso 1 1 calc R U . . . H22B H 0.535494 0.688250 0.854094 0.130 Uiso 1 1 calc R U . . . H22C H 0.463455 0.701336 0.841119 0.130 Uiso 1 1 calc R U . . . C224 C 0.6119(3) 0.4431(3) 0.8323(3) 0.0687(17) Uani 1 1 d . U . . . H224 H 0.575063 0.434509 0.821185 0.082 Uiso 1 1 calc R U . . . C225 C 0.6599(3) 0.3955(3) 0.8571(3) 0.0696(17) Uani 1 1 d . U . . . C226 C 0.7237(3) 0.4010(4) 0.8554(3) 0.0765(19) Uani 1 1 d . U . . . H226 H 0.738957 0.434173 0.836679 0.092 Uiso 1 1 calc R U . . . C227 C 0.7626(4) 0.3574(4) 0.8813(4) 0.087(2) Uani 1 1 d . U . . . H227 H 0.805899 0.360239 0.880605 0.104 Uiso 1 1 calc R U . . . C228 C 0.7410(4) 0.3088(4) 0.9086(3) 0.0813(19) Uani 1 1 d . U . . . C229 C 0.6755(4) 0.3059(4) 0.9076(3) 0.0750(18) Uani 1 1 d . U . . . C230 C 0.7780(4) 0.2625(4) 0.9373(4) 0.094(2) Uani 1 1 d . U . . . H230 H 0.821547 0.262380 0.939100 0.113 Uiso 1 1 calc R U . . . C231 C 0.7504(5) 0.2189(5) 0.9618(4) 0.100(3) Uani 1 1 d . U . . . H231 H 0.774996 0.187575 0.981664 0.121 Uiso 1 1 calc R U . . . C232 C 0.6845(5) 0.2173(4) 0.9593(4) 0.097(2) Uani 1 1 d . U . . . H232 H 0.666420 0.185288 0.977601 0.117 Uiso 1 1 calc R U . . . S1A S 0.4656(3) 0.1716(2) 0.4785(2) 0.0934(14) Uani 0.640(3) 1 d D U P A 1 S2A S 0.5819(4) 0.0986(4) 0.4830(4) 0.0921(11) Uani 0.640(3) 1 d D U P A 1 F1A F 0.3898(7) 0.2023(5) 0.4051(5) 0.116(3) Uani 0.640(3) 1 d D U P A 1 F2A F 0.4718(5) 0.1332(5) 0.3859(5) 0.114(3) Uani 0.640(3) 1 d D U P A 1 F3A F 0.3935(5) 0.1130(4) 0.4428(5) 0.122(3) Uani 0.640(3) 1 d D U P A 1 F4A F 0.6565(4) 0.0015(4) 0.4908(5) 0.127(3) Uani 0.640(3) 1 d D U P A 1 F5A F 0.5636(5) -0.0013(5) 0.4677(5) 0.125(3) Uani 0.640(3) 1 d D U P A 1 F6A F 0.5751(5) 0.0065(4) 0.5497(5) 0.128(3) Uani 0.640(3) 1 d D U P A 1 O1A O 0.5015(5) 0.2151(5) 0.4531(5) 0.105(3) Uani 0.640(3) 1 d D U P A 1 O2A O 0.4118(5) 0.1862(6) 0.5182(4) 0.116(3) Uani 0.640(3) 1 d D U P A 1 O3A O 0.6019(5) 0.1100(5) 0.4257(4) 0.108(3) Uani 0.640(3) 1 d D U P A 1 O4A O 0.6204(5) 0.1149(5) 0.5184(5) 0.096(3) Uani 0.640(3) 1 d D U P A 1 N1A N 0.5058(5) 0.1102(5) 0.4994(6) 0.098(2) Uani 0.640(3) 1 d D U P A 1 C1A C 0.4274(6) 0.1526(6) 0.4254(5) 0.107(2) Uani 0.640(3) 1 d D U P A 1 C2A C 0.5951(7) 0.0208(5) 0.4976(6) 0.109(3) Uiso 0.640(3) 1 d D U P A 1 S2L S 0.5790(12) 0.1016(10) 0.4813(10) 0.104(2) Uani 0.265(3) 1 d D U P B 2 S1L S 0.4516(8) 0.1591(7) 0.4775(7) 0.109(2) Uani 0.265(3) 1 d D U P B 2 F5L F 0.6474(12) 0.0243(12) 0.4422(12) 0.141(6) Uiso 0.265(3) 1 d D U P B 2 F4L F 0.5485(13) 0.0267(13) 0.4306(12) 0.138(6) Uiso 0.265(3) 1 d D U P B 2 F6L F 0.5681(12) -0.0036(11) 0.5080(12) 0.122(5) Uiso 0.265(3) 1 d D U P B 2 O1L O 0.3974(12) 0.1601(13) 0.5177(11) 0.106(5) Uiso 0.265(3) 1 d D U P B 2 F3L F 0.4216(13) 0.0942(10) 0.4208(11) 0.124(5) Uiso 0.265(3) 1 d D U P B 2 F1L F 0.4898(13) 0.1472(14) 0.3793(13) 0.116(6) Uiso 0.265(3) 1 d D U P B 2 O2L O 0.4729(14) 0.2191(11) 0.4610(13) 0.106(5) Uiso 0.265(3) 1 d D U P B 2 F2L F 0.3908(17) 0.1884(13) 0.3945(14) 0.114(5) Uiso 0.265(3) 1 d D U P B 2 O3L O 0.5964(13) 0.1400(10) 0.4338(9) 0.091(5) Uiso 0.265(3) 1 d D U P B 2 O4L O 0.6121(15) 0.0933(13) 0.5297(11) 0.096(5) Uiso 0.265(3) 1 d D U P B 2 N1L N 0.5089(11) 0.1236(13) 0.5070(12) 0.097(2) Uiso 0.265(3) 1 d D U P B 2 C1L C 0.4357(15) 0.1445(13) 0.4154(11) 0.111(3) Uiso 0.265(3) 1 d D U P B 2 C2L C 0.5878(14) 0.0319(11) 0.4639(12) 0.106(3) Uiso 0.265(3) 1 d D U P B 2 S1M S 0.4874(14) 0.1799(14) 0.4825(14) 0.103(3) Uiso 0.095(2) 1 d D U P C 3 S2M S 0.5724(12) 0.0599(11) 0.5165(11) 0.105(3) Uiso 0.095(2) 1 d D U P C 3 O4M O 0.556(3) 0.028(3) 0.5678(18) 0.114(8) Uiso 0.095(2) 1 d D U P C 3 N1M N 0.510(2) 0.1108(18) 0.507(3) 0.098(3) Uiso 0.095(2) 1 d D U P C 3 F6M F 0.656(2) 0.003(3) 0.457(3) 0.121(7) Uiso 0.095(2) 1 d D U P C 3 O1M O 0.534(2) 0.179(3) 0.437(2) 0.107(7) Uiso 0.095(2) 1 d D U P C 3 F5M F 0.574(3) 0.032(3) 0.4167(19) 0.127(8) Uiso 0.095(2) 1 d D U P C 3 F4M F 0.580(3) -0.039(2) 0.484(3) 0.128(7) Uiso 0.095(2) 1 d D U P C 3 C1M C 0.4139(18) 0.1829(19) 0.4496(18) 0.106(3) Uiso 0.095(2) 1 d D U P C 3 O3M O 0.632(2) 0.080(3) 0.513(3) 0.105(5) Uiso 0.095(2) 1 d D U P C 3 F3M F 0.435(3) 0.172(3) 0.3996(18) 0.121(5) Uiso 0.095(2) 1 d D U P C 3 F1M F 0.393(2) 0.138(2) 0.479(2) 0.111(5) Uiso 0.095(2) 1 d D U P C 3 O2M O 0.453(3) 0.211(2) 0.524(2) 0.107(5) Uiso 0.095(2) 1 d D U P C 3 F2M F 0.381(2) 0.2355(19) 0.444(2) 0.112(8) Uiso 0.095(2) 1 d D U P C 3 C2M C 0.593(2) 0.0129(19) 0.4647(17) 0.118(4) Uiso 0.095(2) 1 d D U P C 3 S1B S 0.82535(9) 0.00812(10) 0.63284(8) 0.0820(6) Uani 1 1 d . U . . . S2B S 0.81216(10) 0.04875(9) 0.73328(9) 0.0835(6) Uani 1 1 d . U . . . F1B F 0.7731(3) -0.0462(3) 0.5776(2) 0.1178(18) Uani 1 1 d . U . . . F2B F 0.7257(3) -0.0410(3) 0.6575(3) 0.1208(18) Uani 1 1 d . U . . . F3B F 0.7159(2) 0.0328(2) 0.5959(2) 0.1115(17) Uani 1 1 d . U . . . F4B F 0.8965(3) 0.0966(3) 0.7639(3) 0.141(2) Uani 1 1 d . U . . . F5B F 0.8614(3) 0.1395(2) 0.6903(3) 0.129(2) Uani 1 1 d . U . . . F6B F 0.9270(2) 0.0602(3) 0.6902(3) 0.132(2) Uani 1 1 d . U . . . O1B O 0.8640(3) -0.0438(3) 0.6535(2) 0.0939(18) Uani 1 1 d . U . . . O2B O 0.8500(3) 0.0387(3) 0.5835(2) 0.110(2) Uani 1 1 d . U . . . O3B O 0.8397(3) -0.0057(2) 0.7602(2) 0.0917(17) Uani 1 1 d . U . . . O4B O 0.7624(3) 0.0839(2) 0.7615(2) 0.0916(16) Uani 1 1 d . U . . . N1B N 0.7929(3) 0.0487(3) 0.6758(3) 0.0893(19) Uani 1 1 d . U . . . C1B C 0.7564(4) -0.0117(4) 0.6162(4) 0.094(2) Uani 1 1 d . U . . . C2B C 0.8770(5) 0.0881(4) 0.7201(5) 0.109(3) Uani 1 1 d . U . . . S1C S 0.6250(7) -0.1836(5) 0.8135(5) 0.0988(16) Uani 0.613(7) 1 d . U P D 1 S2C S 0.6194(4) -0.0853(4) 0.8516(4) 0.0976(17) Uani 0.613(7) 1 d . U P D 1 F1C F 0.5621(6) -0.1386(7) 0.7354(5) 0.135(3) Uani 0.613(7) 1 d . U P D 1 F2C F 0.6570(7) -0.1374(7) 0.7143(6) 0.150(4) Uani 0.613(7) 1 d . U P D 1 F3C F 0.6185(7) -0.2245(6) 0.7251(5) 0.151(3) Uani 0.613(7) 1 d . U P D 1 F4C F 0.6169(5) 0.0210(4) 0.8165(4) 0.094(3) Uani 0.613(7) 1 d . U P D 1 F5C F 0.6282(6) -0.0284(4) 0.7546(4) 0.125(3) Uani 0.613(7) 1 d . U P D 1 F6C F 0.7055(5) -0.0322(4) 0.7949(6) 0.114(3) Uani 0.613(7) 1 d . U P D 1 O1C O 0.5612(8) -0.1892(8) 0.8387(7) 0.113(4) Uani 0.613(7) 1 d . U P D 1 O2C O 0.6767(7) -0.2367(6) 0.8206(6) 0.119(4) Uani 0.613(7) 1 d . U P D 1 O3C O 0.6459(6) -0.0826(5) 0.8995(5) 0.113(3) Uani 0.613(7) 1 d . U P D 1 O4C O 0.5515(5) -0.0805(5) 0.8500(6) 0.123(3) Uani 0.613(7) 1 d . U P D 1 N1C N 0.6568(8) -0.1353(7) 0.8189(6) 0.098(2) Uani 0.613(7) 1 d . U P D 1 C1C C 0.6144(10) -0.1758(10) 0.7463(9) 0.119(3) Uani 0.613(7) 1 d . U P D 1 C2C C 0.6424(8) -0.0280(8) 0.8027(8) 0.096(2) Uani 0.613(7) 1 d . U P D 1 S2I S 0.6074(7) -0.0756(6) 0.8415(6) 0.102(2) Uani 0.387(7) 1 d D U P D 2 S1I S 0.6300(12) -0.1922(8) 0.8110(9) 0.105(2) Uani 0.387(7) 1 d D U P D 2 O2I O 0.5756(11) -0.2049(11) 0.8451(12) 0.101(5) Uiso 0.387(7) 1 d D U P D 2 O1I O 0.6794(12) -0.2367(10) 0.7967(9) 0.110(5) Uiso 0.387(7) 1 d D U P D 2 N1I N 0.6511(12) -0.1386(8) 0.8355(9) 0.097(3) Uiso 0.387(7) 1 d D U P D 2 O3I O 0.5943(10) -0.0641(8) 0.8964(6) 0.108(4) Uiso 0.387(7) 1 d D U P D 2 O4I O 0.5560(9) -0.0576(9) 0.8078(9) 0.120(5) Uiso 0.387(7) 1 d D U P D 2 F4I F 0.6396(8) 0.0285(7) 0.8255(7) 0.091(5) Uiso 0.387(7) 1 d D U P D 2 F5I F 0.6791(9) -0.0269(7) 0.7619(6) 0.102(4) Uiso 0.387(7) 1 d D U P D 2 F6I F 0.7148(7) -0.0376(7) 0.8382(7) 0.113(4) Uiso 0.387(7) 1 d D U P D 2 F1I F 0.5772(10) -0.1956(9) 0.7255(8) 0.138(5) Uiso 0.387(7) 1 d D U P D 2 F2I F 0.5706(11) -0.1100(9) 0.7395(10) 0.145(5) Uiso 0.387(7) 1 d D U P D 2 F3I F 0.6634(11) -0.1629(10) 0.7091(10) 0.137(5) Uiso 0.387(7) 1 d D U P D 2 C1I C 0.6088(13) -0.1591(11) 0.7418(10) 0.117(3) Uiso 0.387(7) 1 d D U P D 2 C2I C 0.6614(10) -0.0250(10) 0.8144(9) 0.095(3) Uiso 0.387(7) 1 d D U P D 2 S1D S 0.8394(4) -0.0571(3) 1.0247(3) 0.1078(16) Uani 0.583(3) 1 d . U P E 1 S2D S 0.7605(3) 0.0402(2) 0.9877(2) 0.1003(15) Uani 0.583(3) 1 d . U P E 1 F1D F 0.9560(6) -0.0335(6) 1.0105(6) 0.136(3) Uani 0.583(3) 1 d . U P E 1 F2D F 0.9456(5) -0.1218(5) 0.9971(6) 0.134(3) Uani 0.583(3) 1 d . U P E 1 F3D F 0.9166(5) -0.0434(5) 0.9367(5) 0.130(3) Uani 0.583(3) 1 d . U P E 1 F4D F 0.8338(7) 0.0767(6) 0.9030(6) 0.143(3) Uani 0.583(3) 1 d . U P E 1 F5D F 0.7303(7) 0.0795(5) 0.8910(7) 0.125(4) Uani 0.583(3) 1 d . U P E 1 F6D F 0.7942(7) -0.0002(5) 0.8946(5) 0.129(3) Uani 0.583(3) 1 d . U P E 1 O1D O 0.8642(9) -0.0654(8) 1.0807(6) 0.143(4) Uani 0.583(3) 1 d . U P E 1 O2D O 0.8074(5) -0.0903(5) 1.0013(5) 0.095(3) Uani 0.583(3) 1 d . U P E 1 O3D O 0.7087(7) 0.0089(6) 0.9876(6) 0.120(4) Uani 0.583(3) 1 d . U P E 1 O4D O 0.7413(7) 0.0953(5) 1.0001(5) 0.120(3) Uani 0.583(3) 1 d . U P E 1 N1D N 0.8183(7) 0.0092(6) 1.0150(6) 0.105(2) Uani 0.583(3) 1 d . U P E 1 C1D C 0.9092(14) -0.0470(13) 0.9809(12) 0.117(3) Uani 0.583(3) 1 d . U P E 1 C2D C 0.7735(12) 0.0474(9) 0.9133(9) 0.108(3) Uani 0.583(3) 1 d . U P E 1 S1J S 0.8518(10) -0.0682(10) 1.0284(10) 0.114(3) Uani 0.221(3) 1 d D U P F 2 S2J S 0.7819(8) 0.0256(7) 0.9836(7) 0.106(3) Uani 0.221(3) 1 d D U P F 2 N1J N 0.7991(14) -0.0394(10) 0.9905(13) 0.102(3) Uiso 0.221(3) 1 d D U P F 2 F3J F 0.9392(15) -0.1032(15) 0.9601(14) 0.125(6) Uiso 0.221(3) 1 d D U P F 2 F1J F 0.9387(16) -0.0115(12) 0.9763(14) 0.137(6) Uiso 0.221(3) 1 d D U P F 2 F2J F 0.9723(14) -0.0824(14) 1.0336(12) 0.134(4) Uiso 0.221(3) 1 d D U P F 2 O2J O 0.8350(18) -0.1227(14) 1.0112(15) 0.123(6) Uiso 0.221(3) 1 d D U P F 2 O1J O 0.8435(17) -0.0832(16) 1.0848(11) 0.100(6) Uiso 0.221(3) 1 d D U P F 2 C1J C 0.9312(13) -0.0657(14) 0.9965(14) 0.115(3) Uiso 0.221(3) 1 d D U P F 2 O3J O 0.8129(16) 0.0658(13) 0.9957(13) 0.098(5) Uiso 0.221(3) 1 d D U P F 2 F6J F 0.8246(15) 0.0226(16) 0.8861(12) 0.120(5) Uiso 0.221(3) 1 d D U P F 2 F4J F 0.7368(15) 0.0111(12) 0.8918(13) 0.123(5) Uiso 0.221(3) 1 d D U P F 2 F5J F 0.7449(18) 0.0944(12) 0.8971(17) 0.109(6) Uiso 0.221(3) 1 d D U P F 2 O4J O 0.7205(14) 0.0354(16) 1.0194(14) 0.119(5) Uiso 0.221(3) 1 d D U P F 2 C2J C 0.7681(18) 0.0423(15) 0.9126(11) 0.105(3) Uiso 0.221(3) 1 d D U P F 2 S1K S 0.8236(8) 0.0422(6) 0.9413(8) 0.132(5) Uani 0.196(3) 1 d D U P G 3 S2K S 0.8957(9) -0.0551(9) 1.0006(8) 0.130(6) Uani 0.196(3) 1 d D U P G 3 N1K N 0.8440(17) -0.0285(11) 0.9588(15) 0.118(7) Uiso 0.196(3) 1 d D U P G 3 O3K O 0.945(2) -0.088(3) 0.970(2) 0.181(16) Uiso 0.196(3) 1 d D U P G 3 O2K O 0.829(2) 0.0715(17) 0.9826(15) 0.117(12) Uiso 0.196(3) 1 d D U P G 3 O1K O 0.840(3) 0.050(3) 0.8828(12) 0.162(17) Uiso 0.196(3) 1 d D U P G 3 O4K O 0.913(2) -0.0285(17) 1.0424(16) 0.136(11) Uiso 0.196(3) 1 d D U P G 3 F4K F 0.7934(17) -0.0778(17) 1.0660(17) 0.165(12) Uiso 0.196(3) 1 d D U P G 3 F3K F 0.7153(14) 0.0930(12) 0.9181(12) 0.097(9) Uiso 0.196(3) 1 d D U P G 3 F2K F 0.716(2) 0.035(2) 0.9965(15) 0.163(16) Uiso 0.196(3) 1 d D U P G 3 F1K F 0.7157(18) 0.0005(15) 0.9288(18) 0.152(11) Uiso 0.196(3) 1 d D U P G 3 F5K F 0.839(3) -0.1524(19) 1.034(2) 0.23(2) Uiso 0.196(3) 1 d D U P G 3 F6K F 0.885(2) -0.123(2) 1.0896(17) 0.209(17) Uiso 0.196(3) 1 d D U P G 3 C1K C 0.7357(13) 0.0427(14) 0.9436(15) 0.109(9) Uiso 0.196(3) 1 d D U P G 3 C2K C 0.8510(17) -0.1074(15) 1.0496(15) 0.134(10) Uiso 0.196(3) 1 d D U P G 3 S1E S 0.8789(3) 0.5097(3) 0.6403(2) 0.1404(16) Uani 0.656(4) 1 d D U P H 1 S2E S 0.7584(3) 0.5692(3) 0.6228(3) 0.1301(15) Uani 0.656(4) 1 d D U P H 1 F1E F 0.8825(8) 0.4902(7) 0.5423(6) 0.182(4) Uani 0.656(4) 1 d D U P H 1 F4E F 0.7371(8) 0.6321(7) 0.6979(7) 0.185(4) Uani 0.656(4) 1 d D U P H 1 F2E F 0.9662(7) 0.4524(7) 0.5760(7) 0.202(4) Uani 0.656(4) 1 d D U P H 1 F3E F 0.9432(9) 0.5420(8) 0.5473(6) 0.226(6) Uani 0.656(4) 1 d D U P H 1 F5E F 0.6554(6) 0.5953(7) 0.6874(6) 0.170(4) Uani 0.656(4) 1 d D U P H 1 F6E F 0.7363(7) 0.5366(7) 0.7262(6) 0.179(4) Uani 0.656(4) 1 d D U P H 1 O1E O 0.9265(7) 0.5246(6) 0.6667(6) 0.159(4) Uani 0.656(4) 1 d D U P H 1 O2E O 0.8653(7) 0.4537(6) 0.6643(6) 0.150(4) Uani 0.656(4) 1 d D U P H 1 O3E O 0.7403(7) 0.5168(6) 0.6196(5) 0.144(4) Uani 0.656(4) 1 d D U P H 1 O4E O 0.7479(9) 0.6187(8) 0.5853(7) 0.202(5) Uani 0.656(4) 1 d D U P H 1 N1E N 0.8302(8) 0.5649(8) 0.6357(8) 0.154(3) Uani 0.656(4) 1 d D U P H 1 C1E C 0.9214(11) 0.4991(10) 0.5707(8) 0.167(3) Uani 0.656(4) 1 d D U P H 1 C2E C 0.7183(10) 0.5864(9) 0.6896(8) 0.157(3) Uani 0.656(4) 1 d D U P H 1 S2G S 0.7414(6) 0.5603(5) 0.6634(6) 0.149(2) Uani 0.344(4) 1 d D U P H 2 S1G S 0.8621(6) 0.5635(6) 0.6074(6) 0.162(3) Uani 0.344(4) 1 d D U P H 2 F1G F 0.8484(14) 0.4601(12) 0.6304(11) 0.186(6) Uiso 0.344(4) 1 d D U P H 2 F2G F 0.8887(16) 0.4557(13) 0.5557(11) 0.196(6) Uiso 0.344(4) 1 d D U P H 2 F3G F 0.9435(13) 0.4719(12) 0.6195(13) 0.190(5) Uiso 0.344(4) 1 d D U P H 2 F4G F 0.7100(13) 0.6716(11) 0.6352(11) 0.188(6) Uiso 0.344(4) 1 d D U P H 2 F6G F 0.7160(16) 0.6388(14) 0.7224(12) 0.188(7) Uiso 0.344(4) 1 d D U P H 2 F5G F 0.6432(12) 0.6331(13) 0.6940(12) 0.177(6) Uiso 0.344(4) 1 d D U P H 2 N1G N 0.8132(10) 0.5674(14) 0.6648(10) 0.151(3) Uiso 0.344(4) 1 d D U P H 2 C1G C 0.8868(15) 0.4887(10) 0.5950(14) 0.165(3) Uiso 0.344(4) 1 d D U P H 2 O2G O 0.9119(12) 0.5967(11) 0.6028(12) 0.164(8) Uiso 0.344(4) 1 d D U P H 2 O1G O 0.8197(14) 0.5906(13) 0.5608(11) 0.180(5) Uiso 0.344(4) 1 d D U P H 2 O3G O 0.7121(14) 0.5629(13) 0.6090(9) 0.152(5) Uiso 0.344(4) 1 d D U P H 2 O4G O 0.7058(15) 0.5350(14) 0.7104(11) 0.166(6) Uiso 0.344(4) 1 d D U P H 2 C2G C 0.6993(15) 0.6342(11) 0.6742(12) 0.160(4) Uiso 0.344(4) 1 d D U P H 2 S1F S 1.0040(6) 0.2330(5) 0.8011(5) 0.223(3) Uani 0.644(4) 1 d D U P I 1 S2F S 0.9917(6) 0.2153(6) 0.6914(5) 0.248(3) Uani 0.644(4) 1 d D U P I 1 F4F F 0.9931(10) 0.3188(9) 0.6690(9) 0.261(7) Uani 0.644(4) 1 d D U P I 1 F1F F 1.0341(9) 0.1328(8) 0.8414(8) 0.219(5) Uani 0.644(4) 1 d D U P I 1 F5F F 1.0732(11) 0.2717(11) 0.6338(11) 0.299(7) Uani 0.644(4) 1 d D U P I 1 F2F F 0.9326(9) 0.1573(8) 0.8279(8) 0.220(5) Uani 0.644(4) 1 d D U P I 1 F6F F 0.9879(13) 0.2624(12) 0.5995(10) 0.308(8) Uani 0.644(4) 1 d D U P I 1 F3F F 0.9690(10) 0.1791(9) 0.8954(8) 0.231(4) Uani 0.644(4) 1 d D U P I 1 O1F O 1.0520(10) 0.2486(10) 0.8233(10) 0.226(5) Uani 0.644(4) 1 d D U P I 1 O2F O 0.9478(11) 0.2615(10) 0.8230(10) 0.223(5) Uani 0.644(4) 1 d D U P I 1 O3F O 1.0139(11) 0.1640(9) 0.6616(9) 0.229(6) Uani 0.644(4) 1 d D U P I 1 O4F O 0.9224(9) 0.2422(10) 0.6832(11) 0.247(6) Uani 0.644(4) 1 d D U P I 1 N1F N 1.0231(14) 0.2075(13) 0.7439(8) 0.239(4) Uani 0.644(4) 1 d D U P I 1 C1F C 0.9829(13) 0.1689(10) 0.8444(11) 0.216(4) Uani 0.644(4) 1 d D U P I 1 C2F C 1.0075(15) 0.2785(11) 0.6408(11) 0.265(5) Uani 0.644(4) 1 d D U P I 1 S1H S 0.9642(9) 0.2310(8) 0.8849(7) 0.209(4) Uani 0.356(4) 1 d D U P I 2 S2H S 0.9721(10) 0.2820(9) 0.7817(8) 0.225(4) Uani 0.356(4) 1 d D U P I 2 N1H N 0.9315(17) 0.2841(15) 0.8425(11) 0.221(5) Uiso 0.356(4) 1 d D U P I 2 F3H F 0.8901(13) 0.1587(12) 0.8896(13) 0.208(7) Uiso 0.356(4) 1 d D U P I 2 F1H F 0.9825(18) 0.1287(15) 0.8474(14) 0.226(6) Uiso 0.356(4) 1 d D U P I 2 F2H F 0.9695(16) 0.1232(14) 0.9275(13) 0.228(7) Uiso 0.356(4) 1 d D U P I 2 F4H F 1.0546(19) 0.2369(16) 0.7082(15) 0.271(6) Uiso 0.356(4) 1 d D U P I 2 F6H F 0.9938(18) 0.1778(15) 0.7376(17) 0.257(7) Uiso 0.356(4) 1 d D U P I 2 F5H F 1.0738(16) 0.1892(14) 0.7764(14) 0.243(6) Uiso 0.356(4) 1 d D U P I 2 O2H O 0.9274(14) 0.2464(12) 0.9375(10) 0.170(8) Uiso 0.356(4) 1 d D U P I 2 C1H C 0.9477(17) 0.1597(12) 0.8839(16) 0.216(4) Uiso 0.356(4) 1 d D U P I 2 O1H O 1.0299(13) 0.2272(16) 0.8847(16) 0.214(7) Uiso 0.356(4) 1 d D U P I 2 O4H O 0.9418(18) 0.2824(18) 0.7342(14) 0.246(8) Uiso 0.356(4) 1 d D U P I 2 O3H O 1.0247(16) 0.3098(16) 0.7884(16) 0.224(7) Uiso 0.356(4) 1 d D U P I 2 C2H C 1.0224(17) 0.2157(14) 0.7566(17) 0.238(4) Uiso 0.356(4) 1 d D U P I 2 N1S N 0.2535(5) 0.5796(5) 0.7733(4) 0.133(3) Uani 1 1 d . U . . . C1S C 0.2925(4) 0.5397(4) 0.7717(3) 0.090(2) Uani 1 1 d . U . . . C2S C 0.3402(5) 0.4903(5) 0.7731(5) 0.118(3) Uani 1 1 d . U . . . H2S1 H 0.345436 0.474164 0.810789 0.177 Uiso 1 1 calc R U . . . H2S2 H 0.380313 0.500755 0.754712 0.177 Uiso 1 1 calc R U . . . H2S3 H 0.327965 0.461873 0.754689 0.177 Uiso 1 1 calc R U . . . N2S N 0.2643(7) 0.2742(8) 0.5987(6) 0.186(6) Uani 1 1 d . U . . . C3S C 0.2860(8) 0.2890(7) 0.5564(7) 0.147(5) Uani 1 1 d . U . . . C4S C 0.3150(10) 0.3041(7) 0.5021(7) 0.201(8) Uani 1 1 d . U . . . H4S1 H 0.356301 0.279432 0.496435 0.302 Uiso 1 1 calc R U . . . H4S2 H 0.320709 0.344161 0.496899 0.302 Uiso 1 1 calc R U . . . H4S3 H 0.287672 0.298879 0.476095 0.302 Uiso 1 1 calc R U . . . N3S N 0.8443(7) 0.4958(10) 0.8085(7) 0.230(7) Uani 1 1 d . U . . . C5S C 0.8862(8) 0.4566(9) 0.7919(7) 0.172(6) Uani 1 1 d . U . . . C6S C 0.9445(8) 0.4265(9) 0.7662(9) 0.221(9) Uani 1 1 d . U . . . H6S1 H 0.934815 0.407928 0.737232 0.331 Uiso 1 1 calc R U . . . H6S2 H 0.965100 0.397416 0.793120 0.331 Uiso 1 1 calc R U . . . H6S3 H 0.972907 0.453745 0.750861 0.331 Uiso 1 1 calc R U . . . N4S N 0.6642(5) 0.6509(6) 0.8997(5) 0.145(4) Uani 1 1 d . U . . . C7S C 0.6963(8) 0.6135(8) 0.8857(9) 0.176(6) Uani 1 1 d . U . . . C8S C 0.7277(6) 0.5631(5) 0.8486(6) 0.143(5) Uani 1 1 d . U . . . H8S1 H 0.704843 0.530816 0.858887 0.215 Uiso 1 1 calc R U . . . H8S2 H 0.772328 0.550267 0.854458 0.215 Uiso 1 1 calc R U . . . H8S3 H 0.724837 0.578154 0.810344 0.215 Uiso 1 1 calc R U . . . N5S N 0.1698(9) 1.0637(7) 0.5780(7) 0.103(5) Uiso 0.5 1 d . U P . . C9S C 0.2091(12) 1.0831(10) 0.5695(10) 0.118(7) Uiso 0.5 1 d . U P . . C10S C 0.254(2) 1.1191(18) 0.5505(17) 0.205(15) Uiso 0.5 1 d . U P . . N6S N 0.3996(8) -0.1242(7) 0.9150(7) 0.194(6) Uiso 1 1 d . U . . . C11S C 0.4080(8) -0.1370(7) 0.8740(8) 0.156(5) Uiso 1 1 d . U . . . C12S C 0.4119(9) -0.1457(8) 0.8248(8) 0.185(6) Uiso 1 1 d . U . . . N7X N 0.9211(11) 0.3064(11) 0.9117(10) 0.121(6) Uiso 0.387(3) 1 d D U P J 1 C14X C 1.0130(14) 0.2592(14) 0.9710(13) 0.133(6) Uiso 0.387(3) 1 d D U P J 1 C13X C 0.9627(15) 0.2790(15) 0.9354(14) 0.137(7) Uiso 0.387(3) 1 d D U P J 1 N7S N 1.0432(14) 0.2983(13) 1.0198(12) 0.126(6) Uiso 0.331(3) 1 d D U P K 2 C13S C 1.0785(16) 0.2634(16) 0.9984(16) 0.125(5) Uiso 0.331(3) 1 d D U P K 2 C14S C 1.1313(16) 0.2304(15) 0.9681(15) 0.124(7) Uiso 0.331(3) 1 d D U P K 2 N7Z N 1.0451(17) 0.2633(17) 1.0012(15) 0.128(6) Uiso 0.283(3) 1 d D U P L 3 C13Z C 1.0823(18) 0.2504(19) 0.9668(16) 0.123(5) Uiso 0.283(3) 1 d D U P L 3 C14Z C 1.1397(17) 0.2260(18) 0.9338(17) 0.121(6) Uiso 0.283(3) 1 d D U P L 3 O2S O 0.839(2) 0.370(2) 0.549(2) 0.253(8) Uiso 0.325(14) 1 d D U P M 2 C57S C 0.932(3) 0.299(3) 0.557(4) 0.261(10) Uiso 0.325(14) 1 d D U P M 2 H57A H 0.977143 0.291121 0.561889 0.392 Uiso 0.325(14) 1 calc R U P M 2 H57B H 0.908700 0.276733 0.586439 0.392 Uiso 0.325(14) 1 calc R U P M 2 H57C H 0.926747 0.287934 0.522243 0.392 Uiso 0.325(14) 1 calc R U P M 2 C56S C 0.906(3) 0.365(3) 0.557(4) 0.258(8) Uiso 0.325(14) 1 d D U P M 2 H56D H 0.909958 0.376916 0.591822 0.310 Uiso 0.325(14) 1 calc R U P M 2 H56E H 0.928138 0.388200 0.527149 0.310 Uiso 0.325(14) 1 calc R U P M 2 C55S C 0.806(3) 0.332(3) 0.583(4) 0.247(8) Uiso 0.325(14) 1 d D U P M 2 H55A H 0.827522 0.320182 0.616382 0.297 Uiso 0.325(14) 1 calc R U P M 2 H55B H 0.810002 0.297702 0.565291 0.297 Uiso 0.325(14) 1 calc R U P M 2 C54S C 0.741(3) 0.351(3) 0.599(3) 0.217(11) Uiso 0.325(14) 1 d D U P M 2 H54A H 0.723893 0.319484 0.622951 0.326 Uiso 0.325(14) 1 calc R U P M 2 H54B H 0.736261 0.383768 0.618090 0.326 Uiso 0.325(14) 1 calc R U P M 2 H54C H 0.718665 0.361189 0.566775 0.326 Uiso 0.325(14) 1 calc R U P M 2 C57X C 0.9998(15) 0.3192(14) 0.4760(14) 0.240(13) Uiso 0.675(14) 1 d D U P M 1 H57D H 1.030032 0.345349 0.473834 0.360 Uiso 0.675(14) 1 calc R U P M 1 H57E H 1.016338 0.282032 0.495823 0.360 Uiso 0.675(14) 1 calc R U P M 1 H57F H 0.993601 0.314347 0.439390 0.360 Uiso 0.675(14) 1 calc R U P M 1 C56X C 0.9429(16) 0.3417(17) 0.5026(16) 0.267(9) Uiso 0.675(14) 1 d D U P M 1 H56F H 0.935043 0.380101 0.481075 0.320 Uiso 0.675(14) 1 calc R U P M 1 H56G H 0.957245 0.348546 0.536181 0.320 Uiso 0.675(14) 1 calc R U P M 1 O2X O 0.8790(13) 0.3342(13) 0.5222(11) 0.260(8) Uiso 0.675(14) 1 d D U P M 1 C55X C 0.8561(17) 0.3291(19) 0.5777(14) 0.258(8) Uiso 0.675(14) 1 d D U P M 1 H55C H 0.875543 0.353873 0.595898 0.310 Uiso 0.675(14) 1 calc R U P M 1 H55D H 0.867889 0.289019 0.594798 0.310 Uiso 0.675(14) 1 calc R U P M 1 C54X C 0.7865(15) 0.3461(18) 0.5843(19) 0.228(10) Uiso 0.675(14) 1 d D U P M 1 H54D H 0.770739 0.342502 0.622906 0.342 Uiso 0.675(14) 1 calc R U P M 1 H54E H 0.775055 0.385946 0.567694 0.342 Uiso 0.675(14) 1 calc R U P M 1 H54F H 0.767417 0.321238 0.566597 0.342 Uiso 0.675(14) 1 calc R U P M 1 C51S C 0.3376(11) -0.0726(10) 0.7080(10) 0.129(7) Uiso 0.5 1 d D U P N 1 H51A H 0.310867 -0.087020 0.740601 0.154 Uiso 0.5 1 calc R U P N 1 H51B H 0.362275 -0.105567 0.690998 0.154 Uiso 0.5 1 calc R U P N 1 C53S C 0.4707(13) 0.0038(13) 0.7040(13) 0.167(11) Uiso 0.5 1 d D U P N 1 H53A H 0.501425 0.016844 0.674379 0.251 Uiso 0.5 1 calc R U P N 1 H53B H 0.449816 0.035972 0.723023 0.251 Uiso 0.5 1 calc R U P N 1 H53C H 0.492586 -0.026338 0.729302 0.251 Uiso 0.5 1 calc R U P N 1 C52S C 0.4236(18) -0.0187(19) 0.6821(15) 0.243(17) Uiso 0.5 1 d D U P N 1 H52A H 0.402230 0.011620 0.656029 0.291 Uiso 0.5 1 calc R U P N 1 H52B H 0.445009 -0.050701 0.662309 0.291 Uiso 0.5 1 calc R U P N 1 O1S O 0.3793(9) -0.0376(9) 0.7216(8) 0.168(7) Uiso 0.5 1 d D U P N 1 C50S C 0.2985(11) -0.0332(10) 0.6693(9) 0.127(7) Uiso 0.5 1 d D U P N 1 H50A H 0.268608 -0.053571 0.657908 0.190 Uiso 0.5 1 calc R U P N 1 H50B H 0.274938 -0.000738 0.686839 0.190 Uiso 0.5 1 calc R U P N 1 H50C H 0.325989 -0.019156 0.637580 0.190 Uiso 0.5 1 calc R U P N 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0583(3) 0.0609(3) 0.0699(3) -0.0025(2) -0.0030(2) 0.0112(2) Ag2 0.0577(3) 0.0690(3) 0.0668(3) -0.0048(3) 0.0052(2) 0.0066(2) Ag3 0.0575(3) 0.0713(3) 0.0732(3) -0.0062(3) -0.0059(2) 0.0073(2) Ag4 0.0526(3) 0.0597(3) 0.0692(3) -0.0062(2) -0.0050(2) 0.0081(2) Ag5 0.0508(3) 0.0634(3) 0.0646(3) -0.0050(2) -0.0070(2) 0.0098(2) Ag6 0.0545(3) 0.0677(3) 0.0594(3) -0.0066(2) -0.0078(2) 0.0043(2) Ag7 0.0497(3) 0.0720(3) 0.0673(3) -0.0045(3) -0.0110(2) 0.0002(2) Ag8 0.0469(2) 0.0681(3) 0.0605(3) -0.0056(2) -0.0016(2) 0.0080(2) I1 0.0541(2) 0.0623(3) 0.0656(3) -0.0057(2) -0.00415(19) 0.00859(19) I2 0.0493(2) 0.0653(3) 0.0656(3) -0.0043(2) -0.00754(19) 0.00664(19) N1 0.056(3) 0.060(3) 0.076(4) -0.006(3) 0.001(2) 0.012(2) N2 0.055(3) 0.058(3) 0.069(3) -0.005(3) 0.004(2) -0.001(2) N3 0.054(3) 0.059(3) 0.074(4) -0.004(3) 0.004(3) 0.006(2) N4 0.044(3) 0.080(3) 0.090(4) -0.021(3) 0.001(3) 0.004(3) N5 0.047(3) 0.074(3) 0.061(3) -0.008(3) -0.011(2) 0.003(2) N6 0.062(3) 0.085(4) 0.067(4) -0.015(3) -0.007(3) 0.009(3) N7 0.055(3) 0.065(3) 0.069(4) -0.007(3) -0.007(3) 0.014(2) N8 0.045(3) 0.069(3) 0.080(4) -0.013(3) -0.006(3) 0.010(2) N9 0.052(3) 0.061(3) 0.064(3) -0.002(2) 0.001(2) 0.007(2) N10 0.051(3) 0.068(3) 0.066(3) 0.001(3) -0.001(2) 0.009(2) N11 0.050(3) 0.057(3) 0.067(3) -0.005(2) -0.002(2) 0.006(2) N12 0.049(3) 0.080(4) 0.071(3) -0.013(3) -0.004(2) 0.006(3) N13 0.075(4) 0.069(3) 0.064(3) -0.001(3) -0.007(3) 0.009(3) N14 0.056(3) 0.072(3) 0.061(3) 0.002(3) -0.010(2) 0.005(3) N15 0.052(3) 0.075(3) 0.061(3) -0.007(3) -0.015(2) 0.012(3) N16 0.063(3) 0.073(3) 0.078(4) -0.023(3) -0.016(3) 0.013(3) N17 0.058(3) 0.077(3) 0.072(3) -0.016(3) -0.003(3) 0.007(3) N18 0.080(4) 0.077(4) 0.090(4) -0.004(3) -0.011(3) 0.003(3) N19 0.056(3) 0.075(3) 0.074(3) -0.014(3) -0.012(3) 0.013(3) N20 0.045(3) 0.077(3) 0.069(3) -0.016(3) -0.010(2) 0.010(2) N21 0.051(3) 0.081(3) 0.064(3) -0.008(3) -0.010(3) 0.011(3) N22 0.072(4) 0.071(3) 0.075(4) 0.003(3) -0.007(3) 0.003(3) N23 0.057(3) 0.083(4) 0.078(4) -0.002(3) -0.005(3) 0.001(3) N24 0.059(3) 0.083(4) 0.093(4) 0.002(3) 0.011(3) 0.003(3) N25 0.053(3) 0.060(3) 0.056(3) 0.000(2) -0.007(2) 0.012(2) N26 0.046(3) 0.069(3) 0.061(3) -0.012(3) -0.011(2) 0.013(2) N27 0.044(3) 0.075(3) 0.074(4) -0.017(3) -0.005(2) 0.002(2) N28 0.060(3) 0.060(3) 0.067(3) -0.005(3) 0.008(2) 0.011(2) N29 0.055(3) 0.053(3) 0.066(3) 0.001(2) 0.000(2) 0.007(2) N30 0.059(3) 0.063(3) 0.073(4) 0.003(3) -0.001(3) 0.004(2) N31 0.055(3) 0.067(3) 0.064(3) -0.006(3) -0.009(2) 0.011(2) N32 0.054(3) 0.058(3) 0.062(3) -0.006(2) -0.004(2) 0.006(2) N33 0.049(3) 0.070(3) 0.070(3) -0.011(3) -0.005(2) 0.005(2) N34 0.051(3) 0.082(3) 0.073(4) -0.017(3) -0.006(3) 0.013(3) N35 0.056(3) 0.083(4) 0.063(3) -0.017(3) -0.018(3) 0.012(3) N36 0.076(4) 0.085(4) 0.077(4) -0.024(3) -0.020(3) 0.023(3) C1 0.059(4) 0.055(4) 0.079(4) -0.001(3) 0.004(3) 0.004(3) C2 0.064(4) 0.064(4) 0.073(4) 0.002(3) 0.006(3) 0.016(3) C3 0.073(4) 0.063(4) 0.074(4) -0.010(3) 0.007(3) 0.010(3) C4 0.065(4) 0.058(4) 0.069(4) -0.001(3) 0.001(3) 0.009(3) C5 0.058(3) 0.055(4) 0.060(4) 0.000(3) 0.009(3) 0.000(3) C6 0.076(4) 0.072(4) 0.070(4) -0.014(4) 0.001(3) 0.004(3) C7 0.071(4) 0.077(5) 0.074(4) -0.010(3) -0.011(3) 0.012(3) C8 0.060(3) 0.066(4) 0.062(4) -0.004(3) -0.001(3) 0.003(3) C9 0.059(4) 0.057(4) 0.077(4) 0.001(3) 0.000(3) 0.002(3) C10 0.053(3) 0.064(4) 0.074(4) -0.006(3) -0.004(3) 0.005(3) C11 0.060(4) 0.081(5) 0.081(5) -0.022(4) -0.003(3) -0.003(3) C12 0.057(4) 0.077(5) 0.091(5) -0.018(4) -0.009(3) 0.007(3) C13 0.051(3) 0.067(4) 0.073(4) -0.009(3) -0.001(3) 0.004(3) C14 0.061(4) 0.091(5) 0.092(5) -0.030(4) -0.009(3) 0.015(4) C15 0.057(4) 0.083(5) 0.084(5) -0.017(4) -0.011(3) 0.012(3) C16 0.069(5) 0.142(9) 0.166(10) -0.078(8) -0.037(6) 0.026(5) C17 0.049(3) 0.079(4) 0.070(4) -0.015(3) -0.003(3) 0.005(3) C18 0.064(4) 0.076(4) 0.081(5) -0.018(3) 0.004(3) 0.001(3) C19 0.064(4) 0.077(4) 0.082(5) -0.009(4) 0.016(4) -0.003(3) C20 0.047(3) 0.074(4) 0.082(5) -0.013(3) 0.004(3) 0.002(3) C21 0.048(3) 0.087(5) 0.077(5) -0.005(4) -0.002(3) 0.004(3) C22 0.054(4) 0.082(4) 0.078(5) -0.011(3) -0.002(3) 0.010(3) C23 0.086(6) 0.087(5) 0.100(6) 0.004(4) 0.019(5) 0.005(4) C24 0.043(3) 0.075(4) 0.078(5) -0.009(4) -0.004(3) 0.000(3) C25 0.045(3) 0.073(4) 0.069(4) -0.014(3) -0.006(3) 0.007(3) C26 0.053(3) 0.090(5) 0.091(5) -0.026(4) -0.003(3) -0.003(3) C27 0.040(3) 0.100(5) 0.095(5) -0.031(4) -0.008(3) 0.003(3) C28 0.051(3) 0.089(4) 0.075(4) -0.028(4) -0.009(3) 0.009(3) C29 0.050(3) 0.081(4) 0.063(4) -0.017(3) -0.004(3) 0.006(3) C30 0.053(4) 0.103(5) 0.086(5) -0.031(5) -0.005(4) 0.018(3) C31 0.076(4) 0.090(5) 0.078(5) -0.023(4) -0.003(4) 0.019(4) C32 0.083(4) 0.089(5) 0.075(5) -0.031(4) -0.007(4) 0.013(4) C41 0.067(4) 0.060(4) 0.075(4) -0.005(3) -0.014(3) 0.010(3) C42 0.063(4) 0.072(4) 0.088(5) -0.015(4) -0.022(4) 0.016(3) C43 0.052(4) 0.077(4) 0.100(6) -0.016(4) -0.022(4) 0.014(3) C44 0.057(3) 0.070(4) 0.079(5) -0.013(3) -0.013(3) 0.008(3) C45 0.050(3) 0.060(3) 0.072(4) -0.015(3) -0.008(3) 0.012(3) C46 0.053(4) 0.085(5) 0.103(6) -0.008(4) -0.010(4) 0.005(3) C47 0.057(4) 0.077(5) 0.115(6) -0.006(4) -0.022(4) -0.002(3) C48 0.051(3) 0.067(4) 0.072(4) -0.013(3) -0.006(3) 0.005(3) C49 0.061(4) 0.061(4) 0.078(5) -0.004(3) -0.004(3) 0.003(3) C50 0.052(3) 0.058(3) 0.057(4) -0.008(3) -0.002(3) 0.009(3) C51 0.045(3) 0.069(4) 0.051(3) -0.006(3) 0.004(3) 0.002(3) C52 0.053(3) 0.065(4) 0.052(3) -0.005(3) 0.001(3) 0.004(3) C53 0.051(3) 0.059(3) 0.050(3) -0.006(3) -0.003(3) 0.005(2) C54 0.052(3) 0.068(4) 0.071(4) -0.002(3) -0.008(3) -0.001(3) C55 0.060(3) 0.054(4) 0.074(4) -0.004(3) -0.007(3) 0.002(3) C56 0.058(4) 0.070(4) 0.073(5) 0.004(3) -0.003(3) 0.003(3) C57 0.054(3) 0.059(4) 0.058(3) -0.004(3) -0.005(3) 0.004(3) C58 0.051(3) 0.055(3) 0.060(3) -0.005(3) -0.001(3) 0.000(3) C59 0.056(3) 0.074(4) 0.057(4) -0.004(3) -0.002(3) 0.004(3) C60 0.049(3) 0.059(4) 0.068(4) -0.004(3) -0.003(3) 0.003(3) C61 0.051(3) 0.066(4) 0.068(4) -0.012(3) 0.000(3) 0.007(3) C62 0.053(3) 0.067(4) 0.064(4) -0.006(3) -0.006(3) 0.007(3) C63 0.060(4) 0.073(4) 0.056(4) -0.005(3) 0.004(3) 0.005(3) C64 0.058(3) 0.069(4) 0.063(4) -0.003(3) -0.004(3) 0.007(3) C65 0.059(3) 0.069(4) 0.068(4) 0.002(3) -0.003(3) 0.014(3) C66 0.059(4) 0.135(7) 0.073(4) 0.022(5) 0.007(3) 0.021(4) C67 0.073(5) 0.152(8) 0.062(5) 0.034(5) 0.005(4) 0.022(5) C68 0.056(4) 0.098(5) 0.069(4) 0.008(4) 0.000(3) 0.014(4) C69 0.052(3) 0.069(4) 0.064(4) -0.003(3) -0.008(3) 0.004(3) C70 0.073(4) 0.124(7) 0.071(5) 0.017(5) -0.011(3) 0.019(4) C71 0.060(4) 0.111(6) 0.092(5) -0.009(5) -0.016(4) 0.026(4) C72 0.055(4) 0.083(5) 0.085(4) -0.007(4) -0.011(3) 0.012(3) C81 0.093(5) 0.071(4) 0.071(5) 0.001(3) 0.000(4) 0.020(4) C82 0.108(6) 0.066(5) 0.095(5) -0.002(4) 0.001(5) 0.011(4) C83 0.100(6) 0.078(4) 0.077(5) 0.010(4) 0.007(4) 0.012(4) C84 0.083(5) 0.068(4) 0.067(4) 0.005(3) -0.004(3) 0.009(3) C85 0.069(4) 0.073(4) 0.066(4) -0.002(3) -0.010(3) 0.008(3) C86 0.108(6) 0.082(5) 0.080(5) 0.001(4) 0.011(4) 0.001(4) C87 0.084(5) 0.082(4) 0.070(4) 0.002(4) 0.006(4) -0.001(4) C88 0.057(4) 0.074(4) 0.059(4) -0.003(3) -0.009(3) 0.005(3) C89 0.051(3) 0.070(4) 0.063(4) -0.014(3) -0.014(3) 0.005(3) C90 0.046(3) 0.070(4) 0.072(4) -0.012(3) -0.017(3) 0.008(3) C91 0.062(4) 0.089(4) 0.059(4) -0.008(3) -0.011(3) 0.012(3) C92 0.059(4) 0.079(4) 0.059(4) -0.009(3) -0.012(3) 0.012(3) C93 0.048(3) 0.075(4) 0.063(3) -0.017(3) -0.015(3) 0.009(3) C94 0.066(4) 0.073(4) 0.061(4) -0.012(3) -0.005(3) 0.015(3) C95 0.063(4) 0.068(4) 0.065(4) -0.011(3) -0.008(3) 0.014(3) C96 0.118(7) 0.093(6) 0.080(5) -0.027(5) 0.016(5) 0.013(5) C97 0.058(3) 0.073(4) 0.052(4) -0.012(3) -0.010(3) 0.007(3) C98 0.062(4) 0.076(4) 0.063(4) -0.016(3) -0.016(3) 0.005(3) C99 0.062(4) 0.074(4) 0.069(4) -0.013(3) -0.016(3) 0.000(3) C100 0.061(4) 0.078(4) 0.062(4) -0.024(3) -0.015(3) 0.014(3) C101 0.052(3) 0.067(4) 0.070(4) -0.012(3) -0.011(3) 0.010(3) C102 0.057(3) 0.074(4) 0.060(4) -0.012(3) -0.009(3) 0.010(3) C103 0.067(4) 0.096(6) 0.105(6) -0.019(5) -0.039(4) 0.012(4) C104 0.058(4) 0.068(4) 0.082(4) -0.022(3) -0.015(3) 0.007(3) C105 0.065(4) 0.067(4) 0.074(4) -0.018(3) -0.010(3) 0.008(3) C106 0.098(6) 0.075(4) 0.072(5) -0.013(4) -0.026(4) 0.007(4) C107 0.119(7) 0.073(4) 0.107(6) -0.021(4) -0.031(5) 0.016(5) C108 0.097(6) 0.068(4) 0.100(5) -0.011(4) -0.026(4) 0.008(4) C109 0.070(4) 0.069(4) 0.080(4) -0.008(3) -0.007(3) 0.004(3) C110 0.130(8) 0.067(4) 0.121(7) -0.016(5) -0.029(6) 0.008(5) C111 0.121(7) 0.067(5) 0.129(7) -0.007(5) -0.029(6) 0.013(5) C112 0.108(6) 0.080(5) 0.094(6) 0.005(4) -0.029(5) -0.004(4) C121 0.075(5) 0.081(4) 0.080(5) -0.013(4) -0.010(4) 0.014(4) C122 0.123(7) 0.076(5) 0.093(6) -0.012(4) -0.023(5) 0.017(5) C123 0.144(8) 0.079(5) 0.107(6) -0.033(5) -0.041(6) 0.040(5) C124 0.088(5) 0.076(4) 0.086(5) -0.029(4) -0.019(4) 0.025(4) C125 0.051(3) 0.081(4) 0.071(4) -0.019(3) -0.009(3) 0.013(3) C126 0.115(7) 0.092(5) 0.104(6) -0.045(5) -0.041(5) 0.027(5) C127 0.094(6) 0.098(5) 0.093(6) -0.035(4) -0.035(5) 0.024(5) C128 0.057(4) 0.079(4) 0.069(4) -0.014(3) -0.012(3) 0.009(3) C129 0.060(4) 0.087(4) 0.067(4) -0.009(3) -0.019(3) 0.015(3) C130 0.054(4) 0.077(4) 0.070(4) -0.007(3) -0.016(3) 0.012(3) C131 0.072(4) 0.094(5) 0.071(4) -0.012(4) -0.019(4) 0.013(4) C132 0.067(4) 0.094(5) 0.077(4) -0.003(4) -0.023(4) 0.018(4) C133 0.065(4) 0.070(4) 0.073(4) 0.000(3) -0.017(3) 0.010(3) C134 0.066(4) 0.072(4) 0.074(4) -0.004(3) -0.021(3) 0.003(3) C135 0.060(4) 0.079(4) 0.065(4) -0.003(3) -0.021(3) 0.004(3) C136 0.112(7) 0.101(6) 0.084(5) -0.004(5) -0.028(5) 0.012(5) C137 0.068(4) 0.074(4) 0.072(4) -0.004(3) -0.021(3) 0.008(3) C138 0.070(4) 0.080(4) 0.076(5) -0.002(4) -0.012(4) 0.007(3) C139 0.075(4) 0.080(4) 0.071(5) 0.006(4) 0.004(4) 0.001(3) C140 0.067(4) 0.073(4) 0.075(5) -0.006(4) -0.012(3) 0.006(3) C141 0.056(4) 0.072(4) 0.082(5) -0.008(4) -0.016(3) 0.012(3) C142 0.062(4) 0.077(4) 0.084(5) -0.005(4) -0.018(3) 0.005(3) C143 0.084(5) 0.098(6) 0.089(6) 0.009(5) 0.009(4) 0.011(4) C144 0.059(4) 0.069(4) 0.078(5) 0.002(3) -0.003(3) 0.000(3) C145 0.064(4) 0.071(4) 0.073(4) 0.007(3) -0.009(3) 0.004(3) C146 0.086(5) 0.086(4) 0.079(5) 0.008(4) 0.010(4) 0.005(4) C147 0.091(6) 0.079(4) 0.087(5) 0.009(4) 0.005(4) 0.009(4) C148 0.085(5) 0.079(4) 0.084(5) 0.006(4) 0.001(4) 0.001(4) C149 0.064(4) 0.081(4) 0.084(5) -0.002(4) -0.004(3) 0.008(3) C150 0.090(6) 0.080(5) 0.109(6) 0.005(4) 0.017(5) 0.008(4) C151 0.091(6) 0.081(5) 0.134(7) -0.007(5) 0.016(5) 0.016(4) C152 0.078(5) 0.089(5) 0.118(7) -0.002(5) 0.024(5) 0.024(4) C161 0.051(3) 0.082(4) 0.062(4) -0.005(3) -0.002(3) 0.011(3) C162 0.055(3) 0.079(4) 0.079(5) -0.012(4) -0.001(3) 0.015(3) C163 0.047(4) 0.095(5) 0.100(6) -0.022(5) -0.010(4) 0.009(3) C164 0.043(3) 0.090(4) 0.083(5) -0.017(4) -0.001(3) 0.003(3) C165 0.044(3) 0.073(4) 0.064(4) -0.010(3) -0.005(3) 0.013(3) C166 0.042(3) 0.113(5) 0.127(7) -0.042(5) 0.002(4) -0.003(3) C167 0.052(3) 0.093(5) 0.108(6) -0.027(5) -0.002(4) -0.006(3) C168 0.046(3) 0.072(4) 0.078(4) -0.014(3) -0.004(3) 0.000(3) C169 0.056(3) 0.065(4) 0.089(5) -0.016(4) -0.006(3) -0.004(3) C170 0.048(3) 0.065(4) 0.068(4) -0.012(3) -0.007(3) 0.006(3) C171 0.048(3) 0.090(5) 0.093(5) -0.026(4) -0.010(3) 0.005(3) C172 0.052(3) 0.076(4) 0.109(6) -0.032(4) -0.008(4) 0.003(3) C173 0.053(3) 0.058(4) 0.086(5) -0.014(3) -0.005(3) 0.006(3) C174 0.045(3) 0.064(4) 0.089(5) -0.017(3) -0.004(3) 0.005(3) C175 0.052(3) 0.057(4) 0.079(4) -0.012(3) -0.005(3) 0.006(3) C176 0.066(5) 0.109(7) 0.148(9) -0.066(6) -0.009(5) 0.008(4) C177 0.049(3) 0.072(4) 0.080(4) -0.022(3) -0.004(3) 0.005(3) C178 0.061(4) 0.065(4) 0.079(4) -0.017(3) -0.010(3) 0.012(3) C179 0.058(4) 0.079(5) 0.075(4) -0.022(3) -0.001(3) 0.011(3) C180 0.053(3) 0.061(4) 0.083(4) -0.017(3) 0.000(3) 0.008(3) C181 0.054(4) 0.063(4) 0.078(4) -0.008(3) 0.001(3) 0.005(3) C182 0.052(3) 0.073(4) 0.075(4) -0.015(3) 0.005(3) 0.001(3) C183 0.072(5) 0.093(6) 0.088(5) -0.011(4) -0.003(4) 0.022(4) C184 0.064(4) 0.060(4) 0.063(4) -0.001(3) 0.006(3) 0.007(3) C185 0.063(4) 0.054(4) 0.063(4) 0.000(3) 0.003(3) 0.006(3) C186 0.067(4) 0.072(4) 0.066(4) -0.011(3) -0.004(3) 0.018(3) C187 0.070(4) 0.085(5) 0.064(4) -0.006(4) 0.003(3) 0.010(4) C188 0.062(4) 0.061(4) 0.067(4) 0.000(3) 0.009(3) 0.006(3) C189 0.054(3) 0.059(4) 0.069(4) 0.001(3) 0.004(3) 0.007(3) C190 0.063(4) 0.071(4) 0.069(4) 0.001(3) 0.005(3) 0.018(3) C191 0.061(4) 0.074(4) 0.074(4) 0.007(3) 0.010(3) 0.011(3) C192 0.058(4) 0.065(4) 0.070(4) 0.011(3) 0.002(3) 0.009(3) C201 0.065(4) 0.080(5) 0.063(4) 0.004(3) -0.006(3) 0.014(3) C202 0.064(4) 0.076(5) 0.076(4) 0.013(4) -0.017(3) 0.014(3) C203 0.072(4) 0.091(5) 0.069(4) 0.009(4) -0.016(3) 0.008(4) C204 0.062(3) 0.078(4) 0.062(4) 0.000(3) -0.006(3) 0.004(3) C205 0.054(3) 0.057(4) 0.064(4) 0.000(3) -0.005(3) -0.001(3) C206 0.074(4) 0.104(6) 0.059(4) 0.005(4) -0.004(3) -0.002(4) C207 0.064(4) 0.086(5) 0.060(4) 0.001(3) 0.007(3) -0.004(3) C208 0.060(3) 0.063(4) 0.068(4) -0.004(3) 0.001(3) 0.006(3) C209 0.056(4) 0.079(5) 0.071(4) -0.011(3) -0.004(3) 0.004(3) C210 0.050(3) 0.069(4) 0.064(4) -0.014(3) -0.005(3) 0.003(3) C211 0.057(3) 0.083(5) 0.073(5) -0.002(4) -0.001(3) -0.005(3) C212 0.051(3) 0.098(5) 0.065(4) 0.003(3) -0.003(3) -0.010(3) C213 0.049(3) 0.082(4) 0.062(4) -0.014(3) -0.005(3) 0.002(3) C214 0.048(3) 0.078(4) 0.065(4) -0.005(3) 0.002(3) 0.001(3) C215 0.047(3) 0.071(4) 0.067(4) -0.008(3) 0.002(3) 0.009(3) C216 0.057(4) 0.131(8) 0.103(7) 0.012(6) 0.001(4) 0.003(4) C217 0.044(3) 0.072(4) 0.060(4) -0.011(3) -0.001(3) 0.003(3) C218 0.052(3) 0.079(4) 0.078(4) -0.021(3) -0.007(3) -0.005(3) C219 0.060(4) 0.079(4) 0.070(4) -0.013(3) -0.007(3) 0.000(3) C220 0.046(3) 0.076(4) 0.063(4) -0.011(3) -0.008(3) 0.008(3) C221 0.054(4) 0.073(4) 0.075(4) -0.024(3) -0.004(3) 0.008(3) C222 0.052(3) 0.087(4) 0.070(4) -0.020(3) -0.009(3) 0.002(3) C223 0.086(5) 0.087(5) 0.090(6) -0.026(4) -0.023(4) 0.001(4) C224 0.054(4) 0.075(4) 0.072(4) -0.018(4) -0.009(3) 0.010(3) C225 0.057(3) 0.075(4) 0.074(4) -0.022(3) -0.014(3) 0.011(3) C226 0.053(3) 0.087(5) 0.089(5) -0.027(4) -0.012(3) 0.005(3) C227 0.056(4) 0.102(5) 0.103(6) -0.034(4) -0.027(4) 0.016(3) C228 0.061(4) 0.093(5) 0.087(5) -0.034(4) -0.022(4) 0.020(3) C229 0.067(4) 0.080(4) 0.074(5) -0.022(3) -0.023(3) 0.019(3) C230 0.075(5) 0.110(6) 0.092(6) -0.025(4) -0.031(4) 0.023(4) C231 0.091(5) 0.114(6) 0.086(6) -0.020(5) -0.038(5) 0.032(4) C232 0.095(5) 0.098(6) 0.085(6) -0.015(4) -0.022(5) 0.027(4) S1A 0.092(3) 0.103(3) 0.089(2) -0.017(2) -0.013(2) -0.019(2) S2A 0.085(2) 0.093(2) 0.096(2) -0.015(2) 0.0005(19) -0.0174(19) F1A 0.116(5) 0.119(6) 0.109(6) -0.010(5) -0.026(5) -0.006(5) F2A 0.114(6) 0.127(6) 0.106(5) -0.035(5) -0.013(4) -0.011(5) F3A 0.120(5) 0.105(5) 0.142(6) -0.010(5) -0.012(5) -0.026(4) F4A 0.116(5) 0.116(5) 0.138(6) -0.024(5) -0.001(5) 0.006(4) F5A 0.125(5) 0.119(5) 0.136(6) -0.024(5) -0.007(5) -0.036(5) F6A 0.124(6) 0.116(6) 0.129(6) 0.000(5) 0.008(5) -0.015(5) O1A 0.109(6) 0.116(6) 0.087(5) -0.004(5) -0.018(5) -0.019(5) O2A 0.104(5) 0.124(6) 0.108(5) -0.016(5) 0.001(5) 0.004(5) O3A 0.104(6) 0.115(7) 0.089(5) -0.002(5) 0.014(5) -0.009(6) O4A 0.082(5) 0.098(6) 0.106(6) -0.022(5) -0.003(5) -0.008(5) N1A 0.094(3) 0.102(4) 0.095(3) -0.012(3) -0.006(3) -0.012(3) C1A 0.107(4) 0.108(4) 0.104(4) -0.015(4) -0.009(4) -0.018(3) S2L 0.096(3) 0.099(3) 0.100(3) -0.001(3) 0.011(3) -0.001(3) S1L 0.108(3) 0.112(3) 0.103(3) -0.013(3) -0.008(3) -0.014(3) S1B 0.0612(10) 0.0923(14) 0.0712(12) 0.0060(10) -0.0010(9) 0.0199(10) S2B 0.0745(12) 0.0770(13) 0.0866(14) -0.0050(10) -0.0103(10) 0.0134(10) F1B 0.102(4) 0.133(4) 0.112(4) -0.048(3) -0.007(3) 0.017(3) F2B 0.102(4) 0.136(5) 0.112(4) -0.019(3) 0.019(3) -0.011(3) F3B 0.073(3) 0.129(4) 0.122(4) -0.034(3) -0.023(3) 0.032(3) F4B 0.108(4) 0.121(5) 0.201(6) -0.037(5) -0.073(5) 0.017(3) F5B 0.098(4) 0.094(4) 0.175(6) 0.019(4) -0.021(4) 0.005(3) F6B 0.070(3) 0.117(4) 0.192(6) -0.010(4) -0.002(3) 0.006(3) O1B 0.076(3) 0.104(4) 0.074(3) 0.000(3) 0.006(3) 0.031(3) O2B 0.086(4) 0.137(5) 0.081(4) 0.020(4) -0.005(3) 0.013(4) O3B 0.091(4) 0.079(3) 0.087(4) -0.004(3) -0.010(3) 0.021(3) O4B 0.085(4) 0.085(4) 0.095(4) -0.019(3) -0.004(3) 0.011(3) N1B 0.074(4) 0.086(4) 0.092(4) -0.011(3) -0.012(3) 0.029(3) C1B 0.083(5) 0.105(6) 0.080(5) -0.026(4) 0.003(4) 0.020(4) C2B 0.076(5) 0.088(5) 0.148(8) 0.000(5) -0.027(5) 0.016(4) S1C 0.088(3) 0.113(4) 0.098(3) -0.014(3) -0.004(2) -0.030(3) S2C 0.080(3) 0.106(3) 0.095(3) -0.005(3) 0.011(2) -0.012(2) F1C 0.112(5) 0.163(8) 0.129(6) -0.013(6) -0.041(5) -0.008(6) F2C 0.146(7) 0.153(8) 0.135(7) 0.002(7) 0.024(6) -0.035(6) F3C 0.161(8) 0.158(7) 0.138(7) -0.048(6) -0.014(6) -0.017(6) F4C 0.082(5) 0.072(4) 0.114(6) -0.017(4) 0.006(5) 0.014(4) F5C 0.152(7) 0.118(6) 0.100(5) 0.006(4) -0.024(5) -0.017(6) F6C 0.087(4) 0.100(5) 0.147(7) -0.028(5) 0.025(5) -0.014(4) O1C 0.105(7) 0.126(9) 0.109(7) -0.009(7) 0.009(7) -0.047(6) O2C 0.122(7) 0.107(6) 0.120(8) -0.005(7) -0.017(7) -0.008(6) O3C 0.111(7) 0.133(7) 0.089(6) -0.003(5) -0.001(5) -0.023(6) O4C 0.079(5) 0.126(7) 0.139(7) 0.004(6) 0.018(5) 0.005(5) N1C 0.084(4) 0.104(4) 0.098(4) 0.000(4) 0.004(4) -0.019(4) C1C 0.107(4) 0.129(5) 0.119(4) -0.015(4) -0.007(4) -0.024(4) C2C 0.094(4) 0.093(4) 0.096(4) -0.017(4) 0.007(4) -0.010(4) S2I 0.095(4) 0.104(4) 0.097(4) -0.006(3) 0.010(3) -0.014(3) S1I 0.099(4) 0.114(4) 0.103(4) -0.008(4) -0.001(3) -0.032(4) S1D 0.117(3) 0.094(3) 0.101(3) -0.016(2) 0.000(3) 0.003(3) S2D 0.114(3) 0.086(3) 0.088(2) -0.002(2) 0.001(3) -0.005(2) F1D 0.131(6) 0.128(6) 0.158(7) -0.025(6) -0.036(6) -0.028(6) F2D 0.098(6) 0.124(6) 0.170(8) -0.024(6) 0.000(6) -0.004(5) F3D 0.118(6) 0.143(7) 0.123(5) -0.019(5) 0.011(5) -0.024(5) F4D 0.148(6) 0.125(7) 0.137(7) 0.014(6) 0.009(6) -0.025(6) F5D 0.128(7) 0.112(7) 0.112(7) 0.015(6) -0.021(6) 0.017(6) F6D 0.145(7) 0.116(6) 0.111(6) -0.028(5) 0.015(6) 0.002(5) O1D 0.156(9) 0.145(9) 0.113(7) -0.020(7) -0.016(7) 0.010(8) O2D 0.088(5) 0.076(5) 0.111(6) -0.018(5) -0.002(5) 0.007(5) O3D 0.119(7) 0.083(6) 0.150(9) -0.004(6) -0.010(6) -0.016(6) O4D 0.151(7) 0.088(6) 0.112(6) -0.030(5) -0.009(6) 0.015(5) N1D 0.115(4) 0.090(4) 0.101(4) -0.013(4) -0.004(4) 0.001(4) C1D 0.117(4) 0.116(4) 0.118(4) -0.022(4) -0.012(4) -0.021(4) C2D 0.118(4) 0.098(4) 0.097(4) -0.007(4) -0.013(4) 0.002(4) S1J 0.121(4) 0.106(4) 0.108(4) -0.014(4) -0.006(4) -0.006(4) S2J 0.113(4) 0.098(4) 0.098(4) -0.005(4) -0.006(4) -0.010(4) S1K 0.131(9) 0.090(8) 0.149(10) 0.009(8) 0.011(9) 0.007(7) S2K 0.116(10) 0.124(10) 0.141(11) 0.006(9) 0.014(9) -0.039(8) S1E 0.121(3) 0.162(3) 0.141(3) -0.019(3) 0.005(3) -0.049(3) S2E 0.127(3) 0.139(3) 0.130(3) 0.000(3) -0.018(3) -0.049(3) F1E 0.186(8) 0.209(9) 0.145(7) -0.010(7) -0.020(6) -0.033(7) F4E 0.180(8) 0.189(7) 0.199(8) -0.059(7) -0.004(7) -0.049(7) F2E 0.180(8) 0.237(8) 0.182(8) -0.049(7) -0.005(7) -0.014(7) F3E 0.242(13) 0.253(11) 0.177(10) -0.013(9) 0.058(10) -0.102(9) F5E 0.145(6) 0.188(8) 0.177(7) -0.030(7) 0.001(6) -0.037(6) F6E 0.173(9) 0.195(8) 0.162(8) -0.017(7) -0.012(7) -0.024(7) O1E 0.161(8) 0.181(9) 0.172(9) -0.044(8) -0.004(7) -0.113(7) O2E 0.134(7) 0.170(7) 0.165(8) -0.025(7) -0.034(6) -0.066(6) O3E 0.149(8) 0.161(8) 0.132(7) -0.005(6) -0.023(7) -0.060(7) O4E 0.204(9) 0.193(8) 0.183(8) 0.023(8) -0.009(8) -0.019(8) N1E 0.150(4) 0.161(4) 0.152(5) -0.017(4) 0.001(4) -0.045(4) C1E 0.165(6) 0.182(6) 0.156(6) -0.023(5) -0.009(5) -0.045(5) C2E 0.152(5) 0.164(5) 0.159(5) -0.027(4) -0.013(5) -0.041(5) S2G 0.145(4) 0.159(4) 0.148(4) -0.023(4) -0.006(4) -0.042(4) S1G 0.145(5) 0.170(5) 0.170(5) -0.028(4) -0.006(4) -0.030(4) S1F 0.226(5) 0.216(5) 0.229(5) -0.034(4) -0.032(4) -0.039(4) S2F 0.231(5) 0.260(6) 0.257(6) -0.037(5) -0.025(5) -0.056(5) F4F 0.241(14) 0.286(13) 0.263(15) -0.042(11) -0.028(13) -0.056(12) F1F 0.205(9) 0.210(10) 0.241(11) -0.042(9) -0.039(9) -0.017(8) F5F 0.261(10) 0.345(13) 0.298(13) -0.050(12) -0.010(11) -0.084(11) F2F 0.209(8) 0.207(8) 0.240(9) -0.017(8) -0.046(8) -0.022(7) F6F 0.296(16) 0.356(18) 0.277(13) -0.048(13) -0.083(14) -0.028(15) F3F 0.241(7) 0.219(8) 0.223(6) -0.029(6) -0.013(6) -0.026(7) O1F 0.231(9) 0.219(9) 0.236(9) -0.029(9) -0.048(9) -0.046(8) O2F 0.228(9) 0.219(9) 0.226(10) -0.048(9) -0.014(9) -0.042(9) O3F 0.218(12) 0.236(11) 0.246(12) -0.075(10) -0.030(11) -0.034(10) O4F 0.204(11) 0.223(12) 0.319(13) -0.058(11) -0.024(10) -0.039(10) N1F 0.240(6) 0.240(6) 0.241(6) -0.042(5) -0.022(5) -0.049(5) C1F 0.215(6) 0.211(6) 0.223(6) -0.035(5) -0.031(5) -0.031(5) C2F 0.246(9) 0.286(9) 0.269(9) -0.040(8) -0.031(9) -0.057(9) S1H 0.206(5) 0.210(6) 0.215(5) -0.036(5) -0.030(5) -0.034(5) S2H 0.223(6) 0.226(6) 0.226(6) -0.027(5) -0.035(5) -0.038(5) N1S 0.110(7) 0.132(7) 0.147(8) -0.023(6) -0.022(6) 0.013(5) C1S 0.083(5) 0.109(6) 0.079(5) -0.013(5) -0.007(4) -0.019(4) C2S 0.090(6) 0.131(8) 0.133(9) -0.030(7) -0.012(6) -0.008(5) N2S 0.169(12) 0.261(16) 0.125(8) -0.013(10) -0.039(8) -0.024(10) C3S 0.175(13) 0.140(11) 0.138(9) -0.022(9) -0.039(10) -0.036(9) C4S 0.31(2) 0.147(13) 0.137(10) -0.030(10) 0.005(12) -0.016(13) N3S 0.138(10) 0.364(19) 0.178(12) -0.082(13) -0.024(9) 0.025(11) C5S 0.117(9) 0.250(14) 0.145(10) -0.034(10) -0.033(8) 0.000(8) C6S 0.156(12) 0.253(18) 0.265(19) -0.136(16) -0.044(12) 0.036(12) N4S 0.096(6) 0.204(10) 0.165(9) -0.102(8) 0.032(6) -0.067(6) C7S 0.132(10) 0.179(11) 0.232(14) -0.066(10) -0.007(9) -0.044(8) C8S 0.128(9) 0.135(9) 0.174(11) -0.033(8) -0.079(8) 0.017(7) _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 2.388(6) . ? Ag1 N7 2.408(6) . ? Ag1 N13 2.417(6) . ? Ag1 I1 2.8769(6) . ? Ag1 Ag4 2.9717(7) . ? Ag1 Ag3 2.9890(8) . ? Ag1 Ag2 2.9980(8) . ? Ag2 N23 2.290(6) . ? Ag2 N2 2.379(6) . ? Ag2 N3 2.424(6) . ? Ag2 I1 2.8505(8) . ? Ag3 N35 2.254(6) . ? Ag3 N14 2.341(6) . ? Ag3 N15 2.390(5) . ? Ag3 I1 2.8610(7) . ? Ag4 N29 2.264(6) . ? Ag4 N8 2.357(6) . ? Ag4 N9 2.448(6) . ? Ag4 I1 2.7847(6) . ? Ag5 N25 2.390(6) . ? Ag5 N31 2.391(6) . ? Ag5 N19 2.429(6) . ? Ag5 I2 2.8555(6) . ? Ag5 Ag6 2.9639(7) . ? Ag5 Ag8 2.9725(8) . ? Ag5 Ag7 3.0000(7) . ? Ag6 N17 2.271(6) . ? Ag6 N32 2.339(5) . ? Ag6 N33 2.428(5) . ? Ag6 I2 2.8018(7) . ? Ag7 N5 2.251(6) . ? Ag7 N20 2.359(6) . ? Ag7 N21 2.434(6) . ? Ag7 I2 2.8417(7) . ? Ag8 N11 2.254(6) . ? Ag8 N26 2.361(5) . ? Ag8 N27 2.432(6) . ? Ag8 I2 2.8206(7) . ? N1 C1 1.319(8) . ? N1 C5 1.391(9) . ? N2 C8 1.322(9) . ? N2 C5 1.368(8) . ? N3 C9 1.256(9) . ? N3 C10 1.446(8) . ? N4 C24 1.248(9) . ? N4 C20 1.433(8) . ? N5 C25 1.300(9) . ? N5 C29 1.383(8) . ? N6 C32 1.326(9) . ? N6 C29 1.340(10) . ? N7 C41 1.311(8) . ? N7 C45 1.368(9) . ? N8 C48 1.307(9) . ? N8 C45 1.349(8) . ? N9 C49 1.273(9) . ? N9 C50 1.411(8) . ? N10 C64 1.270(8) . ? N10 C60 1.427(8) . ? N11 C65 1.326(8) . ? N11 C69 1.372(8) . ? N12 C72 1.321(9) . ? N12 C69 1.351(9) . ? N13 C81 1.287(9) . ? N13 C85 1.355(9) . ? N14 C88 1.349(9) . ? N14 C85 1.369(9) . ? N15 C89 1.249(9) . ? N15 C90 1.460(9) . ? N16 C104 1.267(9) . ? N16 C100 1.455(9) . ? N17 C105 1.300(9) . ? N17 C109 1.382(9) . ? N18 C112 1.340(11) . ? N18 C109 1.342(10) . ? N19 C121 1.342(10) . ? N19 C125 1.346(9) . ? N20 C128 1.315(9) . ? N20 C125 1.368(9) . ? N21 C129 1.265(10) . ? N21 C130 1.441(9) . ? N22 C144 1.263(9) . ? N22 C140 1.438(10) . ? N23 C145 1.347(9) . ? N23 C149 1.383(10) . ? N24 C152 1.283(11) . ? N24 C149 1.346(10) . ? N25 C161 1.314(8) . ? N25 C165 1.368(9) . ? N26 C168 1.325(9) . ? N26 C165 1.373(8) . ? N27 C169 1.272(9) . ? N27 C170 1.401(8) . ? N28 C184 1.273(9) . ? N28 C180 1.437(8) . ? N29 C185 1.317(9) . ? N29 C189 1.385(8) . ? N30 C192 1.326(8) . ? N30 C189 1.337(9) . ? N31 C201 1.326(8) . ? N31 C205 1.397(8) . ? N32 C208 1.359(8) . ? N32 C205 1.361(8) . ? N33 C209 1.267(9) . ? N33 C210 1.445(8) . ? N34 C224 1.245(9) . ? N34 C220 1.456(8) . ? N35 C225 1.325(10) . ? N35 C229 1.361(9) . ? N36 C229 1.337(11) . ? N36 C232 1.345(10) . ? C1 C2 1.425(11) . ? C1 H1 0.9500 . ? C2 C3 1.350(11) . ? C2 H2 0.9500 . ? C3 C4 1.408(9) . ? C3 H3 0.9500 . ? C4 C5 1.402(10) . ? C4 C6 1.421(11) . ? C6 C7 1.363(10) . ? C6 H6 0.9500 . ? C7 C8 1.393(10) . ? C7 H7 0.9500 . ? C8 C9 1.473(9) . ? C9 H9 0.9500 . ? C10 C11 1.379(10) . ? C10 C15 1.388(11) . ? C11 C12 1.409(10) . ? C11 H11 0.9500 . ? C12 C13 1.389(11) . ? C12 C16 1.498(12) . ? C13 C14 1.356(11) . ? C13 C17 1.516(9) . ? C14 C15 1.372(10) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C22 1.379(11) . ? C17 C18 1.406(10) . ? C18 C19 1.392(10) . ? C18 C23 1.501(12) . ? C19 C20 1.390(11) . ? C19 H19 0.9500 . ? C20 C21 1.403(10) . ? C21 C22 1.382(10) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.489(9) . ? C24 H24 0.9500 . ? C25 C26 1.427(10) . ? C26 C27 1.385(10) . ? C26 H26 0.9500 . ? C27 C28 1.412(11) . ? C27 H27 0.9500 . ? C28 C29 1.402(10) . ? C28 C30 1.443(10) . ? C30 C31 1.316(12) . ? C30 H30 0.9500 . ? C31 C32 1.431(12) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C41 C42 1.426(10) . ? C41 H41 0.9500 . ? C42 C43 1.364(11) . ? C42 H42 0.9500 . ? C43 C44 1.412(10) . ? C43 H43 0.9500 . ? C44 C46 1.415(11) . ? C44 C45 1.433(10) . ? C46 C47 1.362(11) . ? C46 H46 0.9500 . ? C47 C48 1.412(10) . ? C47 H47 0.9500 . ? C48 C49 1.475(10) . ? C49 H49 0.9500 . ? C50 C55 1.393(10) . ? C50 C51 1.397(9) . ? C51 C52 1.401(9) . ? C51 H51 0.9500 . ? C52 C53 1.407(9) . ? C52 C56 1.511(10) . ? C53 C54 1.385(10) . ? C53 C57 1.517(8) . ? C54 C55 1.370(9) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C62 1.390(9) . ? C57 C58 1.395(9) . ? C58 C59 1.392(9) . ? C58 C63 1.510(9) . ? C59 C60 1.372(9) . ? C59 H59 0.9500 . ? C60 C61 1.381(10) . ? C61 C62 1.388(9) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65 1.490(9) . ? C64 H64 0.9500 . ? C65 C66 1.408(11) . ? C66 C67 1.372(11) . ? C66 H66 0.9500 . ? C67 C68 1.432(11) . ? C67 H67 0.9500 . ? C68 C70 1.406(10) . ? C68 C69 1.411(10) . ? C70 C71 1.356(12) . ? C70 H70 0.9500 . ? C71 C72 1.429(12) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C81 C82 1.400(12) . ? C81 H81 0.9500 . ? C82 C83 1.353(12) . ? C82 H82 0.9500 . ? C83 C84 1.383(11) . ? C83 H83 0.9500 . ? C84 C85 1.384(11) . ? C84 C86 1.398(11) . ? C86 C87 1.388(12) . ? C86 H86 0.9500 . ? C87 C88 1.398(10) . ? C87 H87 0.9500 . ? C88 C89 1.437(10) . ? C89 H89 0.9500 . ? C90 C95 1.360(10) . ? C90 C91 1.377(10) . ? C91 C92 1.386(10) . ? C91 H91 0.9500 . ? C92 C93 1.384(10) . ? C92 C96 1.549(10) . ? C93 C94 1.407(9) . ? C93 C97 1.511(10) . ? C94 C95 1.397(10) . ? C94 H94 0.9500 . ? C95 H95 0.9500 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C97 C98 1.392(10) . ? C97 C102 1.404(9) . ? C98 C99 1.384(10) . ? C98 C103 1.520(10) . ? C99 C100 1.369(10) . ? C99 H99 0.9500 . ? C100 C101 1.371(10) . ? C101 C102 1.403(9) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 H10A 0.9800 . ? C103 H10B 0.9800 . ? C103 H10C 0.9800 . ? C104 C105 1.479(10) . ? C104 H104 0.9500 . ? C105 C106 1.396(11) . ? C106 C107 1.371(11) . ? C106 H106 0.9500 . ? C107 C108 1.402(13) . ? C107 H107 0.9500 . ? C108 C109 1.397(12) . ? C108 C110 1.453(12) . ? C110 C111 1.357(14) . ? C110 H110 0.9500 . ? C111 C112 1.358(13) . ? C111 H111 0.9500 . ? C112 H112 0.9500 . ? C121 C122 1.378(12) . ? C121 H121 0.9500 . ? C122 C123 1.337(13) . ? C122 H122 0.9500 . ? C123 C124 1.452(12) . ? C123 H123 0.9500 . ? C124 C125 1.369(11) . ? C124 C126 1.374(12) . ? C126 C127 1.371(13) . ? C126 H126 0.9500 . ? C127 C128 1.398(11) . ? C127 H127 0.9500 . ? C128 C129 1.496(11) . ? C129 H129 0.9500 . ? C130 C135 1.377(10) . ? C130 C131 1.395(11) . ? C131 C132 1.403(11) . ? C131 H131 0.9500 . ? C132 C133 1.375(11) . ? C132 C136 1.516(12) . ? C133 C134 1.379(11) . ? C133 C137 1.534(10) . ? C134 C135 1.403(10) . ? C134 H134 0.9500 . ? C135 H135 0.9500 . ? C136 H13A 0.9800 . ? C136 H13B 0.9800 . ? C136 H13C 0.9800 . ? C137 C138 1.392(11) . ? C137 C142 1.410(11) . ? C138 C139 1.376(11) . ? C138 C143 1.496(11) . ? C139 C140 1.384(10) . ? C139 H139 0.9500 . ? C140 C141 1.369(11) . ? C141 C142 1.419(10) . ? C141 H141 0.9500 . ? C142 H142 0.9500 . ? C143 H14A 0.9800 . ? C143 H14B 0.9800 . ? C143 H14C 0.9800 . ? C144 C145 1.452(10) . ? C144 H144 0.9500 . ? C145 C146 1.430(11) . ? C146 C147 1.333(12) . ? C146 H146 0.9500 . ? C147 C148 1.429(12) . ? C147 H147 0.9500 . ? C148 C150 1.405(12) . ? C148 C149 1.427(12) . ? C150 C151 1.348(13) . ? C150 H150 0.9500 . ? C151 C152 1.420(13) . ? C151 H151 0.9500 . ? C152 H152 0.9500 . ? C161 C162 1.419(10) . ? C161 H161 0.9500 . ? C162 C163 1.302(11) . ? C162 H162 0.9500 . ? C163 C164 1.417(10) . ? C163 H163 0.9500 . ? C164 C166 1.392(12) . ? C164 C165 1.413(10) . ? C166 C167 1.377(11) . ? C166 H166 0.9500 . ? C167 C168 1.393(10) . ? C167 H167 0.9500 . ? C168 C169 1.474(10) . ? C169 H169 0.9500 . ? C170 C171 1.377(10) . ? C170 C175 1.405(10) . ? C171 C172 1.436(10) . ? C171 H171 0.9500 . ? C172 C173 1.397(10) . ? C172 C176 1.492(12) . ? C173 C174 1.371(10) . ? C173 C177 1.517(9) . ? C174 C175 1.393(9) . ? C174 H174 0.9500 . ? C175 H175 0.9500 . ? C176 H17A 0.9800 . ? C176 H17B 0.9800 . ? C176 H17C 0.9800 . ? C177 C182 1.372(10) . ? C177 C178 1.405(10) . ? C178 C179 1.409(9) . ? C178 C183 1.482(11) . ? C179 C180 1.384(10) . ? C179 H179 0.9500 . ? C180 C181 1.370(10) . ? C181 C182 1.386(9) . ? C181 H181 0.9500 . ? C182 H182 0.9500 . ? C183 H18A 0.9800 . ? C183 H18B 0.9800 . ? C183 H18C 0.9800 . ? C184 C185 1.497(9) . ? C184 H184 0.9500 . ? C185 C186 1.416(10) . ? C186 C187 1.367(10) . ? C186 H186 0.9500 . ? C187 C188 1.422(11) . ? C187 H187 0.9500 . ? C188 C190 1.401(9) . ? C188 C189 1.410(10) . ? C190 C191 1.360(11) . ? C190 H190 0.9500 . ? C191 C192 1.403(11) . ? C191 H191 0.9500 . ? C192 H192 0.9500 . ? C201 C202 1.393(10) . ? C201 H201 0.9500 . ? C202 C203 1.339(11) . ? C202 H202 0.9500 . ? C203 C204 1.427(10) . ? C203 H203 0.9500 . ? C204 C205 1.382(10) . ? C204 C206 1.427(10) . ? C206 C207 1.338(10) . ? C206 H206 0.9500 . ? C207 C208 1.424(10) . ? C207 H207 0.9500 . ? C208 C209 1.451(10) . ? C209 H209 0.9500 . ? C210 C215 1.383(10) . ? C210 C211 1.390(9) . ? C211 C212 1.354(10) . ? C211 H211 0.9500 . ? C212 C213 1.393(10) . ? C212 C216 1.538(11) . ? C213 C214 1.410(9) . ? C213 C217 1.501(9) . ? C214 C215 1.362(9) . ? C214 H214 0.9500 . ? C215 H215 0.9500 . ? C216 H21A 0.9800 . ? C216 H21B 0.9800 . ? C216 H21C 0.9800 . ? C217 C218 1.394(10) . ? C217 C222 1.398(10) . ? C218 C219 1.377(10) . ? C218 C223 1.506(11) . ? C219 C220 1.393(10) . ? C219 H219 0.9500 . ? C220 C221 1.380(10) . ? C221 C222 1.393(10) . ? C221 H221 0.9500 . ? C222 H222 0.9500 . ? C223 H22A 0.9800 . ? C223 H22B 0.9800 . ? C223 H22C 0.9800 . ? C224 C225 1.510(10) . ? C224 H224 0.9500 . ? C225 C226 1.404(10) . ? C226 C227 1.352(11) . ? C226 H226 0.9500 . ? C227 C228 1.383(13) . ? C227 H227 0.9500 . ? C228 C230 1.401(12) . ? C228 C229 1.435(11) . ? C230 C231 1.325(14) . ? C230 H230 0.9500 . ? C231 C232 1.446(14) . ? C231 H231 0.9500 . ? C232 H232 0.9500 . ? S1A O1A 1.433(9) . ? S1A O2A 1.451(9) . ? S1A N1A 1.614(9) . ? S1A C1A 1.828(9) . ? S2A O3A 1.443(9) . ? S2A O4A 1.448(10) . ? S2A N1A 1.621(10) . ? S2A C2A 1.821(9) . ? F1A C1A 1.379(14) . ? F2A C1A 1.358(14) . ? F3A C1A 1.295(14) . ? F4A C2A 1.319(13) . ? F5A C2A 1.316(14) . ? F6A C2A 1.332(14) . ? S2L O3L 1.44(2) . ? S2L O4L 1.47(2) . ? S2L N1L 1.59(2) . ? S2L C2L 1.77(2) . ? S1L O1L 1.43(2) . ? S1L N1L 1.57(2) . ? S1L O2L 1.57(2) . ? S1L C1L 1.75(2) . ? F5L C2L 1.32(2) . ? F4L C2L 1.31(3) . ? F6L C2L 1.36(2) . ? F3L C1L 1.28(2) . ? F1L C1L 1.38(3) . ? F2L C1L 1.38(3) . ? S1M O1M 1.42(3) . ? S1M O2M 1.43(3) . ? S1M N1M 1.68(3) . ? S1M C1M 1.88(3) . ? S2M O4M 1.43(3) . ? S2M O3M 1.44(3) . ? S2M N1M 1.65(3) . ? S2M C2M 1.82(3) . ? F6M C2M 1.33(3) . ? F5M C2M 1.31(3) . ? F4M C2M 1.32(3) . ? C1M F1M 1.32(3) . ? C1M F2M 1.33(3) . ? C1M F3M 1.33(3) . ? S1B O2B 1.426(6) . ? S1B O1B 1.429(5) . ? S1B N1B 1.576(7) . ? S1B C1B 1.773(11) . ? S2B O4B 1.418(6) . ? S2B O3B 1.434(6) . ? S2B N1B 1.565(8) . ? S2B C2B 1.802(12) . ? F1B C1B 1.348(10) . ? F2B C1B 1.329(11) . ? F3B C1B 1.329(10) . ? F4B C2B 1.296(13) . ? F5B C2B 1.347(11) . ? F6B C2B 1.357(12) . ? S1C O1C 1.457(17) . ? S1C N1C 1.492(19) . ? S1C O2C 1.532(18) . ? S1C C1C 1.72(2) . ? S2C O3C 1.424(15) . ? S2C O4C 1.457(15) . ? S2C N1C 1.594(17) . ? S2C C2C 1.787(19) . ? F1C C1C 1.33(2) . ? F2C C1C 1.49(2) . ? F3C C1C 1.35(2) . ? F4C C2C 1.284(18) . ? F5C C2C 1.30(2) . ? F6C C2C 1.338(19) . ? S2I O3I 1.434(19) . ? S2I O4I 1.453(19) . ? S2I N1I 1.64(2) . ? S2I C2I 1.83(2) . ? S1I O2I 1.41(2) . ? S1I O1I 1.41(2) . ? S1I N1I 1.68(2) . ? S1I C1I 1.88(2) . ? F4I C2I 1.34(2) . ? F5I C2I 1.33(2) . ? F6I C2I 1.34(2) . ? F1I C1I 1.35(3) . ? F2I C1I 1.30(2) . ? F3I C1I 1.34(3) . ? S1D O2D 1.395(14) . ? S1D O1D 1.549(17) . ? S1D N1D 1.559(16) . ? S1D C1D 1.77(3) . ? S2D O4D 1.383(12) . ? S2D O3D 1.464(16) . ? S2D N1D 1.520(17) . ? S2D C2D 1.84(2) . ? F1D C1D 1.45(3) . ? F2D C1D 1.82(3) . ? F3D C1D 1.10(3) . ? F4D C2D 1.57(3) . ? F5D C2D 1.23(2) . ? F6D C2D 1.29(2) . ? S1J O1J 1.40(2) . ? S1J O2J 1.56(3) . ? S1J N1J 1.58(2) . ? S1J C1J 1.80(2) . ? S2J O3J 1.37(2) . ? S2J O4J 1.50(2) . ? S2J N1J 1.52(2) . ? S2J C2J 1.82(2) . ? F3J C1J 1.36(3) . ? F1J C1J 1.35(3) . ? F2J C1J 1.34(3) . ? F2J F2H 1.75(4) 2_757 ? F6J C2J 1.35(3) . ? F4J C2J 1.31(3) . ? F5J C2J 1.28(3) . ? S1K O2K 1.38(2) . ? S1K O1K 1.46(3) . ? S1K N1K 1.67(2) . ? S1K C1K 1.89(2) . ? S2K O3K 1.41(3) . ? S2K O4K 1.44(2) . ? S2K N1K 1.62(2) . ? S2K C2K 1.91(2) . ? F4K C2K 1.36(3) . ? F3K C1K 1.30(3) . ? F2K C1K 1.33(3) . ? F1K C1K 1.30(3) . ? F5K C2K 1.30(3) . ? F5K C14Z 1.83(6) 2_757 ? F6K C2K 1.30(3) . ? S1E O1E 1.430(12) . ? S1E O2E 1.449(13) . ? S1E N1E 1.529(16) . ? S1E C1E 1.893(19) . ? S2E O4E 1.397(15) . ? S2E O3E 1.404(13) . ? S2E N1E 1.614(16) . ? S2E C2E 1.853(19) . ? F1E C1E 1.25(2) . ? F4E C2E 1.30(2) . ? F2E C1E 1.34(2) . ? F3E C1E 1.24(2) . ? F5E C2E 1.34(2) . ? F6E C2E 1.41(2) . ? S2G O4G 1.43(2) . ? S2G O3G 1.58(2) . ? S2G N1G 1.60(2) . ? S2G C2G 1.88(2) . ? S1G O2G 1.44(2) . ? S1G O1G 1.57(2) . ? S1G N1G 1.67(2) . ? S1G C1G 1.84(2) . ? F1G C1G 1.33(3) . ? F2G C1G 1.36(2) . ? F3G C1G 1.41(3) . ? F4G C2G 1.25(2) . ? F6G C2G 1.34(3) . ? F5G C2G 1.25(3) . ? S1F O2F 1.368(19) . ? S1F O1F 1.383(17) . ? S1F N1F 1.627(19) . ? S1F C1F 1.83(2) . ? S2F O3F 1.513(17) . ? S2F N1F 1.54(2) . ? S2F O4F 1.543(18) . ? S2F C2F 1.87(2) . ? F4F C2F 1.26(2) . ? F1F C1F 1.27(2) . ? F5F C2F 1.39(2) . ? F2F C1F 1.31(2) . ? F6F C2F 1.32(2) . ? F3F C1F 1.33(2) . ? S1H O1H 1.41(2) . ? S1H O2H 1.51(2) . ? S1H N1H 1.64(2) . ? S1H C1H 1.82(2) . ? S2H O4H 1.44(2) . ? S2H O3H 1.47(2) . ? S2H N1H 1.66(2) . ? S2H C2H 1.90(2) . ? F3H C1H 1.24(3) . ? F1H C1H 1.33(3) . ? F2H C1H 1.37(3) . ? F4H C2H 1.39(3) . ? F6H C2H 1.37(3) . ? F5H C2H 1.29(3) . ? N1S C1S 1.154(12) . ? C1S C2S 1.416(13) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? N2S C3S 1.133(19) . ? C3S C4S 1.44(2) . ? C4S H4S1 0.9800 . ? C4S H4S2 0.9800 . ? C4S H4S3 0.9800 . ? N3S C5S 1.26(2) . ? C5S C6S 1.45(2) . ? C6S H6S1 0.9800 . ? C6S H6S2 0.9800 . ? C6S H6S3 0.9800 . ? N4S C7S 1.101(18) . ? C7S C8S 1.64(2) . ? C8S H8S1 0.9800 . ? C8S H8S2 0.9800 . ? C8S H8S3 0.9800 . ? N5S C9S 1.03(3) . ? C9S C10S 1.40(4) . ? N6S C11S 1.106(19) . ? C11S C12S 1.28(2) . ? N7X C13X 1.184(16) . ? C14X C13X 1.469(16) . ? N7S C13S 1.167(17) . ? C13S C14S 1.457(17) . ? N7Z C13Z 1.137(17) . ? C13Z C14Z 1.472(17) . ? O2S C55S 1.37(3) . ? O2S C56S 1.47(3) . ? C57S C56S 1.58(4) . ? C57S H57A 0.9800 . ? C57S H57B 0.9800 . ? C57S H57C 0.9800 . ? C56S H56D 0.9900 . ? C56S H56E 0.9900 . ? C55S C54S 1.41(4) . ? C55S H55A 0.9900 . ? C55S H55B 0.9900 . ? C54S H54A 0.9800 . ? C54S H54B 0.9800 . ? C54S H54C 0.9800 . ? C57X C56X 1.37(3) . ? C57X H57D 0.9800 . ? C57X H57E 0.9800 . ? C57X H57F 0.9800 . ? C56X O2X 1.43(2) . ? C56X H56F 0.9900 . ? C56X H56G 0.9900 . ? O2X C55X 1.41(3) . ? C55X C54X 1.48(3) . ? C55X H55C 0.9900 . ? C55X H55D 0.9900 . ? C54X H54D 0.9800 . ? C54X H54E 0.9800 . ? C54X H54F 0.9800 . ? C51S O1S 1.45(2) . ? C51S C50S 1.48(3) . ? C51S H51A 0.9900 . ? C51S H51B 0.9900 . ? C53S C52S 1.45(3) . ? C53S H53A 0.9800 . ? C53S H53B 0.9800 . ? C53S H53C 0.9800 . ? C52S O1S 1.36(3) . ? C52S H52A 0.9900 . ? C52S H52B 0.9900 . ? C50S H50A 0.9800 . ? C50S H50B 0.9800 . ? C50S H50C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N7 100.22(19) . . ? N1 Ag1 N13 99.4(2) . . ? N7 Ag1 N13 102.3(2) . . ? N1 Ag1 I1 117.03(13) . . ? N7 Ag1 I1 117.41(13) . . ? N13 Ag1 I1 117.39(14) . . ? N1 Ag1 Ag4 87.57(14) . . ? N7 Ag1 Ag4 78.27(14) . . ? N13 Ag1 Ag4 172.71(15) . . ? I1 Ag1 Ag4 56.839(16) . . ? N1 Ag1 Ag3 172.38(14) . . ? N7 Ag1 Ag3 87.40(14) . . ? N13 Ag1 Ag3 78.87(15) . . ? I1 Ag1 Ag3 58.346(17) . . ? Ag4 Ag1 Ag3 93.92(2) . . ? N1 Ag1 Ag2 78.59(13) . . ? N7 Ag1 Ag2 172.91(14) . . ? N13 Ag1 Ag2 84.80(15) . . ? I1 Ag1 Ag2 58.007(17) . . ? Ag4 Ag1 Ag2 94.68(2) . . ? Ag3 Ag1 Ag2 93.84(2) . . ? N23 Ag2 N2 127.8(2) . . ? N23 Ag2 N3 111.6(2) . . ? N2 Ag2 N3 69.96(19) . . ? N23 Ag2 I1 130.23(18) . . ? N2 Ag2 I1 99.90(14) . . ? N3 Ag2 I1 96.19(14) . . ? N23 Ag2 Ag1 110.94(15) . . ? N2 Ag2 Ag1 80.19(14) . . ? N3 Ag2 Ag1 137.16(13) . . ? I1 Ag2 Ag1 58.868(17) . . ? N35 Ag3 N14 127.2(2) . . ? N35 Ag3 N15 119.0(2) . . ? N14 Ag3 N15 71.2(2) . . ? N35 Ag3 I1 126.69(15) . . ? N14 Ag3 I1 100.16(14) . . ? N15 Ag3 I1 96.51(13) . . ? N35 Ag3 Ag1 103.02(15) . . ? N14 Ag3 Ag1 79.50(15) . . ? N15 Ag3 Ag1 137.57(15) . . ? I1 Ag3 Ag1 58.867(17) . . ? N29 Ag4 N8 118.93(19) . . ? N29 Ag4 N9 106.26(19) . . ? N8 Ag4 N9 70.9(2) . . ? N29 Ag4 I1 130.64(14) . . ? N8 Ag4 I1 107.44(14) . . ? N9 Ag4 I1 103.86(12) . . ? N29 Ag4 Ag1 108.53(13) . . ? N8 Ag4 Ag1 82.84(15) . . ? N9 Ag4 Ag1 143.50(14) . . ? I1 Ag4 Ag1 59.865(16) . . ? N25 Ag5 N31 101.85(18) . . ? N25 Ag5 N19 101.62(19) . . ? N31 Ag5 N19 102.1(2) . . ? N25 Ag5 I2 115.67(13) . . ? N31 Ag5 I2 117.05(12) . . ? N19 Ag5 I2 116.19(13) . . ? N25 Ag5 Ag6 170.96(13) . . ? N31 Ag5 Ag6 78.06(13) . . ? N19 Ag5 Ag6 87.17(14) . . ? I2 Ag5 Ag6 57.527(16) . . ? N25 Ag5 Ag8 78.03(13) . . ? N31 Ag5 Ag8 85.67(14) . . ? N19 Ag5 Ag8 172.09(15) . . ? I2 Ag5 Ag8 57.850(16) . . ? Ag6 Ag5 Ag8 92.974(19) . . ? N25 Ag5 Ag7 85.45(12) . . ? N31 Ag5 Ag7 172.66(13) . . ? N19 Ag5 Ag7 76.97(15) . . ? I2 Ag5 Ag7 58.003(16) . . ? Ag6 Ag5 Ag7 94.598(19) . . ? Ag8 Ag5 Ag7 95.13(2) . . ? N17 Ag6 N32 122.4(2) . . ? N17 Ag6 N33 109.7(2) . . ? N32 Ag6 N33 70.83(18) . . ? N17 Ag6 I2 130.88(16) . . ? N32 Ag6 I2 103.66(14) . . ? N33 Ag6 I2 100.23(14) . . ? N17 Ag6 Ag5 108.36(14) . . ? N32 Ag6 Ag5 81.75(13) . . ? N33 Ag6 Ag5 140.93(14) . . ? I2 Ag6 Ag5 59.293(17) . . ? N5 Ag7 N20 127.95(19) . . ? N5 Ag7 N21 111.6(2) . . ? N20 Ag7 N21 71.0(2) . . ? N5 Ag7 I2 129.06(14) . . ? N20 Ag7 I2 100.71(13) . . ? N21 Ag7 I2 96.33(13) . . ? N5 Ag7 Ag5 110.38(14) . . ? N20 Ag7 Ag5 80.73(15) . . ? N21 Ag7 Ag5 137.87(15) . . ? I2 Ag7 Ag5 58.450(16) . . ? N11 Ag8 N26 124.68(18) . . ? N11 Ag8 N27 109.9(2) . . ? N26 Ag8 N27 70.09(18) . . ? N11 Ag8 I2 132.03(14) . . ? N26 Ag8 I2 100.76(13) . . ? N27 Ag8 I2 98.58(14) . . ? N11 Ag8 Ag5 109.18(14) . . ? N26 Ag8 Ag5 81.74(14) . . ? N27 Ag8 Ag5 140.20(14) . . ? I2 Ag8 Ag5 58.994(16) . . ? Ag4 I1 Ag2 102.33(2) . . ? Ag4 I1 Ag3 101.00(2) . . ? Ag2 I1 Ag3 99.92(2) . . ? Ag4 I1 Ag1 63.297(17) . . ? Ag2 I1 Ag1 63.125(18) . . ? Ag3 I1 Ag1 62.787(18) . . ? Ag6 I2 Ag8 99.94(2) . . ? Ag6 I2 Ag7 101.90(2) . . ? Ag8 I2 Ag7 102.245(18) . . ? Ag6 I2 Ag5 63.180(17) . . ? Ag8 I2 Ag5 63.156(17) . . ? Ag7 I2 Ag5 63.547(17) . . ? C1 N1 C5 115.9(6) . . ? C1 N1 Ag1 116.3(5) . . ? C5 N1 Ag1 126.0(4) . . ? C8 N2 C5 118.6(6) . . ? C8 N2 Ag2 115.1(4) . . ? C5 N2 Ag2 124.5(5) . . ? C9 N3 C10 121.2(6) . . ? C9 N3 Ag2 113.8(4) . . ? C10 N3 Ag2 125.0(5) . . ? C24 N4 C20 118.7(6) . . ? C25 N5 C29 118.5(6) . . ? C25 N5 Ag7 129.2(4) . . ? C29 N5 Ag7 111.9(5) . . ? C32 N6 C29 117.4(7) . . ? C41 N7 C45 118.6(6) . . ? C41 N7 Ag1 113.1(5) . . ? C45 N7 Ag1 128.3(4) . . ? C48 N8 C45 119.1(6) . . ? C48 N8 Ag4 114.5(4) . . ? C45 N8 Ag4 122.6(5) . . ? C49 N9 C50 123.5(6) . . ? C49 N9 Ag4 111.0(4) . . ? C50 N9 Ag4 125.4(4) . . ? C64 N10 C60 119.2(6) . . ? C65 N11 C69 118.3(6) . . ? C65 N11 Ag8 129.5(4) . . ? C69 N11 Ag8 111.8(4) . . ? C72 N12 C69 118.1(6) . . ? C81 N13 C85 118.0(6) . . ? C81 N13 Ag1 115.4(5) . . ? C85 N13 Ag1 125.6(5) . . ? C88 N14 C85 118.5(6) . . ? C88 N14 Ag3 112.2(5) . . ? C85 N14 Ag3 126.3(5) . . ? C89 N15 C90 120.7(6) . . ? C89 N15 Ag3 113.5(4) . . ? C90 N15 Ag3 125.7(5) . . ? C104 N16 C100 119.1(6) . . ? C105 N17 C109 120.2(7) . . ? C105 N17 Ag6 126.8(5) . . ? C109 N17 Ag6 112.4(5) . . ? C112 N18 C109 115.6(8) . . ? C121 N19 C125 116.8(7) . . ? C121 N19 Ag5 114.2(5) . . ? C125 N19 Ag5 126.7(5) . . ? C128 N20 C125 118.1(6) . . ? C128 N20 Ag7 115.2(5) . . ? C125 N20 Ag7 125.3(4) . . ? C129 N21 C130 122.3(6) . . ? C129 N21 Ag7 112.2(5) . . ? C130 N21 Ag7 125.5(5) . . ? C144 N22 C140 120.1(7) . . ? C145 N23 C149 119.0(7) . . ? C145 N23 Ag2 131.1(5) . . ? C149 N23 Ag2 108.9(5) . . ? C152 N24 C149 118.4(7) . . ? C161 N25 C165 117.4(6) . . ? C161 N25 Ag5 114.2(5) . . ? C165 N25 Ag5 126.9(4) . . ? C168 N26 C165 118.7(6) . . ? C168 N26 Ag8 116.1(4) . . ? C165 N26 Ag8 123.4(5) . . ? C169 N27 C170 122.2(6) . . ? C169 N27 Ag8 113.2(5) . . ? C170 N27 Ag8 124.6(4) . . ? C184 N28 C180 118.5(6) . . ? C185 N29 C189 118.8(6) . . ? C185 N29 Ag4 128.7(4) . . ? C189 N29 Ag4 112.0(5) . . ? C192 N30 C189 117.1(6) . . ? C201 N31 C205 114.6(6) . . ? C201 N31 Ag5 116.1(5) . . ? C205 N31 Ag5 128.4(4) . . ? C208 N32 C205 117.0(6) . . ? C208 N32 Ag6 113.8(4) . . ? C205 N32 Ag6 125.6(4) . . ? C209 N33 C210 121.7(6) . . ? C209 N33 Ag6 112.4(4) . . ? C210 N33 Ag6 125.9(4) . . ? C224 N34 C220 118.0(6) . . ? C225 N35 C229 118.4(7) . . ? C225 N35 Ag3 128.6(4) . . ? C229 N35 Ag3 113.0(6) . . ? C229 N36 C232 118.0(8) . . ? N1 C1 C2 125.7(7) . . ? N1 C1 H1 117.1 . . ? C2 C1 H1 117.1 . . ? C3 C2 C1 117.8(6) . . ? C3 C2 H2 121.1 . . ? C1 C2 H2 121.1 . . ? C2 C3 C4 119.0(7) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C5 C4 C3 119.7(7) . . ? C5 C4 C6 117.3(6) . . ? C3 C4 C6 122.9(7) . . ? N2 C5 N1 115.9(6) . . ? N2 C5 C4 122.6(7) . . ? N1 C5 C4 121.3(6) . . ? C7 C6 C4 118.7(7) . . ? C7 C6 H6 120.7 . . ? C4 C6 H6 120.7 . . ? C6 C7 C8 120.7(7) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? N2 C8 C7 122.2(6) . . ? N2 C8 C9 117.1(6) . . ? C7 C8 C9 120.7(7) . . ? N3 C9 C8 122.3(7) . . ? N3 C9 H9 118.9 . . ? C8 C9 H9 118.9 . . ? C11 C10 C15 120.5(6) . . ? C11 C10 N3 123.8(7) . . ? C15 C10 N3 115.7(6) . . ? C10 C11 C12 118.9(7) . . ? C10 C11 H11 120.6 . . ? C12 C11 H11 120.6 . . ? C13 C12 C11 120.2(7) . . ? C13 C12 C16 121.2(7) . . ? C11 C12 C16 118.5(7) . . ? C14 C13 C12 118.9(6) . . ? C14 C13 C17 119.3(7) . . ? C12 C13 C17 121.8(6) . . ? C13 C14 C15 122.5(8) . . ? C13 C14 H14 118.8 . . ? C15 C14 H14 118.8 . . ? C14 C15 C10 119.0(7) . . ? C14 C15 H15 120.5 . . ? C10 C15 H15 120.5 . . ? C12 C16 H16A 109.5 . . ? C12 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C12 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C17 C18 119.6(6) . . ? C22 C17 C13 120.3(6) . . ? C18 C17 C13 120.1(7) . . ? C19 C18 C17 117.3(7) . . ? C19 C18 C23 121.7(7) . . ? C17 C18 C23 121.0(7) . . ? C20 C19 C18 123.1(7) . . ? C20 C19 H19 118.5 . . ? C18 C19 H19 118.5 . . ? C19 C20 C21 118.8(6) . . ? C19 C20 N4 117.6(6) . . ? C21 C20 N4 123.6(7) . . ? C22 C21 C20 118.2(7) . . ? C22 C21 H21 120.9 . . ? C20 C21 H21 120.9 . . ? C17 C22 C21 123.0(7) . . ? C17 C22 H22 118.5 . . ? C21 C22 H22 118.5 . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N4 C24 C25 121.0(7) . . ? N4 C24 H24 119.5 . . ? C25 C24 H24 119.5 . . ? N5 C25 C26 124.1(6) . . ? N5 C25 C24 116.1(6) . . ? C26 C25 C24 119.8(7) . . ? C27 C26 C25 118.5(8) . . ? C27 C26 H26 120.8 . . ? C25 C26 H26 120.8 . . ? C26 C27 C28 117.9(7) . . ? C26 C27 H27 121.0 . . ? C28 C27 H27 121.0 . . ? C29 C28 C27 120.0(6) . . ? C29 C28 C30 117.2(8) . . ? C27 C28 C30 122.9(7) . . ? N6 C29 N5 114.9(6) . . ? N6 C29 C28 124.1(6) . . ? N5 C29 C28 121.0(7) . . ? C31 C30 C28 118.1(8) . . ? C31 C30 H30 121.0 . . ? C28 C30 H30 121.0 . . ? C30 C31 C32 121.1(7) . . ? C30 C31 H31 119.4 . . ? C32 C31 H31 119.4 . . ? N6 C32 C31 122.1(9) . . ? N6 C32 H32 118.9 . . ? C31 C32 H32 118.9 . . ? N7 C41 C42 124.2(7) . . ? N7 C41 H41 117.9 . . ? C42 C41 H41 117.9 . . ? C43 C42 C41 118.3(7) . . ? C43 C42 H42 120.8 . . ? C41 C42 H42 120.8 . . ? C42 C43 C44 119.2(7) . . ? C42 C43 H43 120.4 . . ? C44 C43 H43 120.4 . . ? C43 C44 C46 123.6(7) . . ? C43 C44 C45 118.7(7) . . ? C46 C44 C45 117.7(6) . . ? N8 C45 N7 117.7(6) . . ? N8 C45 C44 121.5(7) . . ? N7 C45 C44 120.7(6) . . ? C47 C46 C44 119.0(7) . . ? C47 C46 H46 120.5 . . ? C44 C46 H46 120.5 . . ? C46 C47 C48 119.1(8) . . ? C46 C47 H47 120.4 . . ? C48 C47 H47 120.4 . . ? N8 C48 C47 123.4(6) . . ? N8 C48 C49 117.7(6) . . ? C47 C48 C49 118.7(7) . . ? N9 C49 C48 122.9(7) . . ? N9 C49 H49 118.5 . . ? C48 C49 H49 118.5 . . ? C55 C50 C51 118.5(6) . . ? C55 C50 N9 116.1(6) . . ? C51 C50 N9 125.2(6) . . ? C50 C51 C52 121.5(6) . . ? C50 C51 H51 119.2 . . ? C52 C51 H51 119.2 . . ? C51 C52 C53 118.6(6) . . ? C51 C52 C56 119.9(6) . . ? C53 C52 C56 121.5(6) . . ? C54 C53 C52 119.1(6) . . ? C54 C53 C57 118.7(6) . . ? C52 C53 C57 122.1(6) . . ? C55 C54 C53 122.0(7) . . ? C55 C54 H54 119.0 . . ? C53 C54 H54 119.0 . . ? C54 C55 C50 120.2(7) . . ? C54 C55 H55 119.9 . . ? C50 C55 H55 119.9 . . ? C52 C56 H56A 109.5 . . ? C52 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C52 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C62 C57 C58 120.1(6) . . ? C62 C57 C53 118.5(6) . . ? C58 C57 C53 121.3(5) . . ? C59 C58 C57 117.4(6) . . ? C59 C58 C63 121.0(6) . . ? C57 C58 C63 121.5(6) . . ? C60 C59 C58 122.7(7) . . ? C60 C59 H59 118.7 . . ? C58 C59 H59 118.7 . . ? C59 C60 C61 119.6(6) . . ? C59 C60 N10 116.5(6) . . ? C61 C60 N10 123.9(6) . . ? C60 C61 C62 119.0(6) . . ? C60 C61 H61 120.5 . . ? C62 C61 H61 120.5 . . ? C61 C62 C57 121.1(7) . . ? C61 C62 H62 119.4 . . ? C57 C62 H62 119.4 . . ? C58 C63 H63A 109.5 . . ? C58 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C58 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? N10 C64 C65 120.0(6) . . ? N10 C64 H64 120.0 . . ? C65 C64 H64 120.0 . . ? N11 C65 C66 123.4(6) . . ? N11 C65 C64 116.7(6) . . ? C66 C65 C64 119.9(6) . . ? C67 C66 C65 119.2(7) . . ? C67 C66 H66 120.4 . . ? C65 C66 H66 120.4 . . ? C66 C67 C68 119.3(7) . . ? C66 C67 H67 120.3 . . ? C68 C67 H67 120.3 . . ? C70 C68 C69 117.9(7) . . ? C70 C68 C67 124.9(7) . . ? C69 C68 C67 117.3(6) . . ? N12 C69 N11 114.4(6) . . ? N12 C69 C68 123.0(6) . . ? N11 C69 C68 122.6(6) . . ? C71 C70 C68 118.9(8) . . ? C71 C70 H70 120.5 . . ? C68 C70 H70 120.5 . . ? C70 C71 C72 119.6(7) . . ? C70 C71 H71 120.2 . . ? C72 C71 H71 120.2 . . ? N12 C72 C71 122.4(7) . . ? N12 C72 H72 118.8 . . ? C71 C72 H72 118.8 . . ? N13 C81 C82 124.3(8) . . ? N13 C81 H81 117.9 . . ? C82 C81 H81 117.9 . . ? C83 C82 C81 117.8(8) . . ? C83 C82 H82 121.1 . . ? C81 C82 H82 121.1 . . ? C82 C83 C84 119.5(8) . . ? C82 C83 H83 120.2 . . ? C84 C83 H83 120.2 . . ? C83 C84 C85 118.6(7) . . ? C83 C84 C86 123.2(7) . . ? C85 C84 C86 118.1(7) . . ? N13 C85 N14 115.3(6) . . ? N13 C85 C84 121.7(7) . . ? N14 C85 C84 122.9(7) . . ? C87 C86 C84 119.3(8) . . ? C87 C86 H86 120.3 . . ? C84 C86 H86 120.3 . . ? C86 C87 C88 119.7(7) . . ? C86 C87 H87 120.2 . . ? C88 C87 H87 120.2 . . ? N14 C88 C87 121.4(7) . . ? N14 C88 C89 118.6(6) . . ? C87 C88 C89 120.0(7) . . ? N15 C89 C88 121.7(6) . . ? N15 C89 H89 119.2 . . ? C88 C89 H89 119.2 . . ? C95 C90 C91 120.7(6) . . ? C95 C90 N15 116.0(6) . . ? C91 C90 N15 123.3(6) . . ? C90 C91 C92 120.2(7) . . ? C90 C91 H91 119.9 . . ? C92 C91 H91 119.9 . . ? C93 C92 C91 120.6(6) . . ? C93 C92 C96 119.7(7) . . ? C91 C92 C96 119.7(7) . . ? C92 C93 C94 118.3(6) . . ? C92 C93 C97 123.6(6) . . ? C94 C93 C97 118.1(6) . . ? C95 C94 C93 120.3(7) . . ? C95 C94 H94 119.8 . . ? C93 C94 H94 119.8 . . ? C90 C95 C94 119.8(7) . . ? C90 C95 H95 120.1 . . ? C94 C95 H95 120.1 . . ? C92 C96 H96A 109.5 . . ? C92 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C92 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C98 C97 C102 119.6(6) . . ? C98 C97 C93 122.7(6) . . ? C102 C97 C93 117.7(6) . . ? C99 C98 C97 119.3(6) . . ? C99 C98 C103 120.9(7) . . ? C97 C98 C103 119.9(7) . . ? C100 C99 C98 121.0(7) . . ? C100 C99 H99 119.5 . . ? C98 C99 H99 119.5 . . ? C99 C100 C101 121.0(7) . . ? C99 C100 N16 115.2(7) . . ? C101 C100 N16 123.8(6) . . ? C100 C101 C102 119.2(6) . . ? C100 C101 H101 120.4 . . ? C102 C101 H101 120.4 . . ? C101 C102 C97 119.9(7) . . ? C101 C102 H102 120.1 . . ? C97 C102 H102 120.1 . . ? C98 C103 H10A 109.5 . . ? C98 C103 H10B 109.5 . . ? H10A C103 H10B 109.5 . . ? C98 C103 H10C 109.5 . . ? H10A C103 H10C 109.5 . . ? H10B C103 H10C 109.5 . . ? N16 C104 C105 120.8(7) . . ? N16 C104 H104 119.6 . . ? C105 C104 H104 119.6 . . ? N17 C105 C106 121.5(7) . . ? N17 C105 C104 116.0(7) . . ? C106 C105 C104 122.4(7) . . ? C107 C106 C105 121.3(8) . . ? C107 C106 H106 119.4 . . ? C105 C106 H106 119.4 . . ? C106 C107 C108 116.9(9) . . ? C106 C107 H107 121.5 . . ? C108 C107 H107 121.5 . . ? C109 C108 C107 120.2(8) . . ? C109 C108 C110 116.5(8) . . ? C107 C108 C110 123.3(9) . . ? N18 C109 N17 115.1(7) . . ? N18 C109 C108 125.1(7) . . ? N17 C109 C108 119.8(7) . . ? C111 C110 C108 116.9(9) . . ? C111 C110 H110 121.6 . . ? C108 C110 H110 121.6 . . ? C110 C111 C112 121.4(9) . . ? C110 C111 H111 119.3 . . ? C112 C111 H111 119.3 . . ? N18 C112 C111 124.4(9) . . ? N18 C112 H112 117.8 . . ? C111 C112 H112 117.8 . . ? N19 C121 C122 123.3(8) . . ? N19 C121 H121 118.3 . . ? C122 C121 H121 118.3 . . ? C123 C122 C121 120.4(9) . . ? C123 C122 H122 119.8 . . ? C121 C122 H122 119.8 . . ? C122 C123 C124 117.7(9) . . ? C122 C123 H123 121.2 . . ? C124 C123 H123 121.2 . . ? C125 C124 C126 120.3(8) . . ? C125 C124 C123 117.5(8) . . ? C126 C124 C123 122.2(8) . . ? N19 C125 N20 115.2(7) . . ? N19 C125 C124 123.9(7) . . ? N20 C125 C124 120.9(7) . . ? C127 C126 C124 119.3(8) . . ? C127 C126 H126 120.3 . . ? C124 C126 H126 120.3 . . ? C126 C127 C128 117.5(8) . . ? C126 C127 H127 121.2 . . ? C128 C127 H127 121.2 . . ? N20 C128 C127 123.7(7) . . ? N20 C128 C129 117.2(7) . . ? C127 C128 C129 119.0(7) . . ? N21 C129 C128 122.6(7) . . ? N21 C129 H129 118.7 . . ? C128 C129 H129 118.7 . . ? C135 C130 C131 120.4(7) . . ? C135 C130 N21 116.2(6) . . ? C131 C130 N21 123.4(7) . . ? C130 C131 C132 120.6(8) . . ? C130 C131 H131 119.7 . . ? C132 C131 H131 119.7 . . ? C133 C132 C131 118.4(7) . . ? C133 C132 C136 123.6(7) . . ? C131 C132 C136 118.0(8) . . ? C132 C133 C134 121.2(7) . . ? C132 C133 C137 123.0(7) . . ? C134 C133 C137 115.8(7) . . ? C133 C134 C135 120.6(7) . . ? C133 C134 H134 119.7 . . ? C135 C134 H134 119.7 . . ? C130 C135 C134 118.8(7) . . ? C130 C135 H135 120.6 . . ? C134 C135 H135 120.6 . . ? C132 C136 H13A 109.5 . . ? C132 C136 H13B 109.5 . . ? H13A C136 H13B 109.5 . . ? C132 C136 H13C 109.5 . . ? H13A C136 H13C 109.5 . . ? H13B C136 H13C 109.5 . . ? C138 C137 C142 119.8(7) . . ? C138 C137 C133 123.8(7) . . ? C142 C137 C133 116.4(7) . . ? C139 C138 C137 117.9(7) . . ? C139 C138 C143 119.9(8) . . ? C137 C138 C143 122.2(7) . . ? C138 C139 C140 123.6(8) . . ? C138 C139 H139 118.2 . . ? C140 C139 H139 118.2 . . ? C141 C140 C139 119.1(7) . . ? C141 C140 N22 124.2(7) . . ? C139 C140 N22 116.7(7) . . ? C140 C141 C142 119.3(7) . . ? C140 C141 H141 120.4 . . ? C142 C141 H141 120.4 . . ? C137 C142 C141 120.1(8) . . ? C137 C142 H142 120.0 . . ? C141 C142 H142 120.0 . . ? C138 C143 H14A 109.5 . . ? C138 C143 H14B 109.5 . . ? H14A C143 H14B 109.5 . . ? C138 C143 H14C 109.5 . . ? H14A C143 H14C 109.5 . . ? H14B C143 H14C 109.5 . . ? N22 C144 C145 119.9(7) . . ? N22 C144 H144 120.0 . . ? C145 C144 H144 120.0 . . ? N23 C145 C146 120.9(7) . . ? N23 C145 C144 116.1(7) . . ? C146 C145 C144 123.1(7) . . ? C147 C146 C145 122.0(8) . . ? C147 C146 H146 119.0 . . ? C145 C146 H146 119.0 . . ? C146 C147 C148 118.4(8) . . ? C146 C147 H147 120.8 . . ? C148 C147 H147 120.8 . . ? C150 C148 C149 115.5(8) . . ? C150 C148 C147 125.6(8) . . ? C149 C148 C147 118.8(8) . . ? N24 C149 N23 115.6(7) . . ? N24 C149 C148 123.4(7) . . ? N23 C149 C148 120.9(7) . . ? C151 C150 C148 120.3(9) . . ? C151 C150 H150 119.8 . . ? C148 C150 H150 119.8 . . ? C150 C151 C152 118.9(9) . . ? C150 C151 H151 120.6 . . ? C152 C151 H151 120.6 . . ? N24 C152 C151 123.3(8) . . ? N24 C152 H152 118.4 . . ? C151 C152 H152 118.4 . . ? N25 C161 C162 123.1(8) . . ? N25 C161 H161 118.4 . . ? C162 C161 H161 118.4 . . ? C163 C162 C161 119.7(7) . . ? C163 C162 H162 120.1 . . ? C161 C162 H162 120.1 . . ? C162 C163 C164 120.6(7) . . ? C162 C163 H163 119.7 . . ? C164 C163 H163 119.7 . . ? C166 C164 C165 118.4(6) . . ? C166 C164 C163 124.9(7) . . ? C165 C164 C163 116.7(8) . . ? N25 C165 N26 116.8(6) . . ? N25 C165 C164 122.2(6) . . ? N26 C165 C164 121.0(7) . . ? C167 C166 C164 120.0(7) . . ? C167 C166 H166 120.0 . . ? C164 C166 H166 120.0 . . ? C166 C167 C168 118.4(8) . . ? C166 C167 H167 120.8 . . ? C168 C167 H167 120.8 . . ? N26 C168 C167 123.5(6) . . ? N26 C168 C169 116.5(6) . . ? C167 C168 C169 120.0(7) . . ? N27 C169 C168 122.2(7) . . ? N27 C169 H169 118.9 . . ? C168 C169 H169 118.9 . . ? C171 C170 N27 125.0(6) . . ? C171 C170 C175 119.6(6) . . ? N27 C170 C175 115.5(6) . . ? C170 C171 C172 121.9(7) . . ? C170 C171 H171 119.1 . . ? C172 C171 H171 119.1 . . ? C173 C172 C171 117.1(7) . . ? C173 C172 C176 122.3(6) . . ? C171 C172 C176 120.6(7) . . ? C174 C173 C172 120.4(6) . . ? C174 C173 C177 118.7(6) . . ? C172 C173 C177 120.8(6) . . ? C173 C174 C175 122.5(7) . . ? C173 C174 H174 118.7 . . ? C175 C174 H174 118.7 . . ? C174 C175 C170 118.3(7) . . ? C174 C175 H175 120.8 . . ? C170 C175 H175 120.8 . . ? C172 C176 H17A 109.5 . . ? C172 C176 H17B 109.5 . . ? H17A C176 H17B 109.5 . . ? C172 C176 H17C 109.5 . . ? H17A C176 H17C 109.5 . . ? H17B C176 H17C 109.5 . . ? C182 C177 C178 120.3(6) . . ? C182 C177 C173 118.8(6) . . ? C178 C177 C173 120.8(7) . . ? C177 C178 C179 116.7(7) . . ? C177 C178 C183 122.3(6) . . ? C179 C178 C183 120.9(7) . . ? C180 C179 C178 122.1(7) . . ? C180 C179 H179 119.0 . . ? C178 C179 H179 119.0 . . ? C181 C180 C179 119.9(6) . . ? C181 C180 N28 124.3(7) . . ? C179 C180 N28 115.8(6) . . ? C180 C181 C182 119.0(7) . . ? C180 C181 H181 120.5 . . ? C182 C181 H181 120.5 . . ? C177 C182 C181 122.0(7) . . ? C177 C182 H182 119.0 . . ? C181 C182 H182 119.0 . . ? C178 C183 H18A 109.5 . . ? C178 C183 H18B 109.5 . . ? H18A C183 H18B 109.5 . . ? C178 C183 H18C 109.5 . . ? H18A C183 H18C 109.5 . . ? H18B C183 H18C 109.5 . . ? N28 C184 C185 119.0(6) . . ? N28 C184 H184 120.5 . . ? C185 C184 H184 120.5 . . ? N29 C185 C186 123.4(6) . . ? N29 C185 C184 114.8(6) . . ? C186 C185 C184 121.8(7) . . ? C187 C186 C185 118.8(7) . . ? C187 C186 H186 120.6 . . ? C185 C186 H186 120.6 . . ? C186 C187 C188 119.3(7) . . ? C186 C187 H187 120.4 . . ? C188 C187 H187 120.4 . . ? C190 C188 C189 118.3(7) . . ? C190 C188 C187 123.2(7) . . ? C189 C188 C187 118.4(6) . . ? N30 C189 N29 115.3(6) . . ? N30 C189 C188 123.6(6) . . ? N29 C189 C188 121.1(7) . . ? C191 C190 C188 117.2(7) . . ? C191 C190 H190 121.4 . . ? C188 C190 H190 121.4 . . ? C190 C191 C192 120.9(6) . . ? C190 C191 H191 119.5 . . ? C192 C191 H191 119.5 . . ? N30 C192 C191 122.7(7) . . ? N30 C192 H192 118.7 . . ? C191 C192 H192 118.7 . . ? N31 C201 C202 126.7(7) . . ? N31 C201 H201 116.7 . . ? C202 C201 H201 116.7 . . ? C203 C202 C201 117.8(6) . . ? C203 C202 H202 121.1 . . ? C201 C202 H202 121.1 . . ? C202 C203 C204 120.0(7) . . ? C202 C203 H203 120.0 . . ? C204 C203 H203 120.0 . . ? C205 C204 C203 117.8(7) . . ? C205 C204 C206 118.9(6) . . ? C203 C204 C206 123.2(7) . . ? N32 C205 C204 123.2(6) . . ? N32 C205 N31 113.8(6) . . ? C204 C205 N31 123.0(6) . . ? C207 C206 C204 118.7(7) . . ? C207 C206 H206 120.6 . . ? C204 C206 H206 120.6 . . ? C206 C207 C208 120.0(7) . . ? C206 C207 H207 120.0 . . ? C208 C207 H207 120.0 . . ? N32 C208 C207 122.3(6) . . ? N32 C208 C209 117.1(6) . . ? C207 C208 C209 120.6(6) . . ? N33 C209 C208 122.4(6) . . ? N33 C209 H209 118.8 . . ? C208 C209 H209 118.8 . . ? C215 C210 C211 119.2(6) . . ? C215 C210 N33 116.5(6) . . ? C211 C210 N33 124.2(6) . . ? C212 C211 C210 121.7(7) . . ? C212 C211 H211 119.1 . . ? C210 C211 H211 119.1 . . ? C211 C212 C213 119.6(7) . . ? C211 C212 C216 120.8(7) . . ? C213 C212 C216 119.6(7) . . ? C212 C213 C214 118.7(6) . . ? C212 C213 C217 123.4(6) . . ? C214 C213 C217 117.8(6) . . ? C215 C214 C213 120.8(7) . . ? C215 C214 H214 119.6 . . ? C213 C214 H214 119.6 . . ? C214 C215 C210 119.9(6) . . ? C214 C215 H215 120.1 . . ? C210 C215 H215 120.1 . . ? C212 C216 H21A 109.5 . . ? C212 C216 H21B 109.5 . . ? H21A C216 H21B 109.5 . . ? C212 C216 H21C 109.5 . . ? H21A C216 H21C 109.5 . . ? H21B C216 H21C 109.5 . . ? C218 C217 C222 119.3(6) . . ? C218 C217 C213 122.3(6) . . ? C222 C217 C213 118.4(6) . . ? C219 C218 C217 119.4(7) . . ? C219 C218 C223 119.3(7) . . ? C217 C218 C223 121.2(6) . . ? C218 C219 C220 120.7(7) . . ? C218 C219 H219 119.6 . . ? C220 C219 H219 119.6 . . ? C221 C220 C219 120.9(6) . . ? C221 C220 N34 121.9(6) . . ? C219 C220 N34 117.2(6) . . ? C220 C221 C222 118.3(7) . . ? C220 C221 H221 120.8 . . ? C222 C221 H221 120.8 . . ? C221 C222 C217 121.3(7) . . ? C221 C222 H222 119.3 . . ? C217 C222 H222 119.3 . . ? C218 C223 H22A 109.5 . . ? C218 C223 H22B 109.5 . . ? H22A C223 H22B 109.5 . . ? C218 C223 H22C 109.5 . . ? H22A C223 H22C 109.5 . . ? H22B C223 H22C 109.5 . . ? N34 C224 C225 120.2(7) . . ? N34 C224 H224 119.9 . . ? C225 C224 H224 119.9 . . ? N35 C225 C226 123.7(7) . . ? N35 C225 C224 114.4(6) . . ? C226 C225 C224 121.9(8) . . ? C227 C226 C225 117.8(8) . . ? C227 C226 H226 121.1 . . ? C225 C226 H226 121.1 . . ? C226 C227 C228 121.6(8) . . ? C226 C227 H227 119.2 . . ? C228 C227 H227 119.2 . . ? C227 C228 C230 125.0(8) . . ? C227 C228 C229 117.2(7) . . ? C230 C228 C229 117.8(9) . . ? N36 C229 N35 115.3(7) . . ? N36 C229 C228 123.6(7) . . ? N35 C229 C228 121.2(8) . . ? C231 C230 C228 118.1(9) . . ? C231 C230 H230 121.0 . . ? C228 C230 H230 121.0 . . ? C230 C231 C232 122.6(8) . . ? C230 C231 H231 118.7 . . ? C232 C231 H231 118.7 . . ? N36 C232 C231 119.9(10) . . ? N36 C232 H232 120.0 . . ? C231 C232 H232 120.0 . . ? O1A S1A O2A 119.0(8) . . ? O1A S1A N1A 116.4(7) . . ? O2A S1A N1A 109.8(7) . . ? O1A S1A C1A 106.5(7) . . ? O2A S1A C1A 101.6(7) . . ? N1A S1A C1A 100.5(7) . . ? O3A S2A O4A 115.9(9) . . ? O3A S2A N1A 114.8(9) . . ? O4A S2A N1A 117.0(9) . . ? O3A S2A C2A 104.1(8) . . ? O4A S2A C2A 103.4(8) . . ? N1A S2A C2A 98.0(7) . . ? S1A N1A S2A 118.8(9) . . ? F3A C1A F2A 107.2(11) . . ? F3A C1A F1A 110.1(12) . . ? F2A C1A F1A 110.3(12) . . ? F3A C1A S1A 113.3(10) . . ? F2A C1A S1A 110.2(9) . . ? F1A C1A S1A 105.9(9) . . ? F5A C2A F4A 112.3(12) . . ? F5A C2A F6A 109.1(12) . . ? F4A C2A F6A 107.3(12) . . ? F5A C2A S2A 111.2(10) . . ? F4A C2A S2A 108.8(9) . . ? F6A C2A S2A 108.0(9) . . ? O3L S2L O4L 121(2) . . ? O3L S2L N1L 110(2) . . ? O4L S2L N1L 99(2) . . ? O3L S2L C2L 109.1(18) . . ? O4L S2L C2L 104.0(19) . . ? N1L S2L C2L 112.1(19) . . ? O1L S1L N1L 105.7(18) . . ? O1L S1L O2L 112.8(19) . . ? N1L S1L O2L 101.5(18) . . ? O1L S1L C1L 112.6(18) . . ? N1L S1L C1L 122.0(18) . . ? O2L S1L C1L 101.8(17) . . ? S1L N1L S2L 128(2) . . ? F3L C1L F1L 109(3) . . ? F3L C1L F2L 115(3) . . ? F1L C1L F2L 105(3) . . ? F3L C1L S1L 110(2) . . ? F1L C1L S1L 108(2) . . ? F2L C1L S1L 109(2) . . ? F4L C2L F5L 113(3) . . ? F4L C2L F6L 100(2) . . ? F5L C2L F6L 121(3) . . ? F4L C2L S2L 114(2) . . ? F5L C2L S2L 101(2) . . ? F6L C2L S2L 109(2) . . ? O1M S1M O2M 147(4) . . ? O1M S1M N1M 94(3) . . ? O2M S1M N1M 111(3) . . ? O1M S1M C1M 101(3) . . ? O2M S1M C1M 92(3) . . ? N1M S1M C1M 106(3) . . ? O4M S2M O3M 113(3) . . ? O4M S2M N1M 105(3) . . ? O3M S2M N1M 115(3) . . ? O4M S2M C2M 110(3) . . ? O3M S2M C2M 99(3) . . ? N1M S2M C2M 114(3) . . ? S2M N1M S1M 144(4) . . ? F1M C1M F2M 124(4) . . ? F1M C1M F3M 110(4) . . ? F2M C1M F3M 106(4) . . ? F1M C1M S1M 100(3) . . ? F2M C1M S1M 111(3) . . ? F3M C1M S1M 105(3) . . ? F5M C2M F4M 114(4) . . ? F5M C2M F6M 106(4) . . ? F4M C2M F6M 101(4) . . ? F5M C2M S2M 118(3) . . ? F4M C2M S2M 111(3) . . ? F6M C2M S2M 105(3) . . ? O2B S1B O1B 116.9(3) . . ? O2B S1B N1B 112.6(4) . . ? O1B S1B N1B 115.9(4) . . ? O2B S1B C1B 103.8(4) . . ? O1B S1B C1B 106.2(4) . . ? N1B S1B C1B 98.7(4) . . ? O4B S2B O3B 119.5(4) . . ? O4B S2B N1B 107.6(3) . . ? O3B S2B N1B 115.9(4) . . ? O4B S2B C2B 104.9(5) . . ? O3B S2B C2B 103.1(4) . . ? N1B S2B C2B 103.8(5) . . ? S2B N1B S1B 127.6(4) . . ? F2B C1B F3B 108.5(7) . . ? F2B C1B F1B 106.0(8) . . ? F3B C1B F1B 106.2(7) . . ? F2B C1B S1B 113.4(7) . . ? F3B C1B S1B 112.9(7) . . ? F1B C1B S1B 109.2(6) . . ? F4B C2B F5B 107.9(9) . . ? F4B C2B F6B 108.0(8) . . ? F5B C2B F6B 105.2(9) . . ? F4B C2B S2B 112.9(9) . . ? F5B C2B S2B 111.7(7) . . ? F6B C2B S2B 110.8(8) . . ? O1C S1C N1C 123.1(12) . . ? O1C S1C O2C 117.2(12) . . ? N1C S1C O2C 104.3(12) . . ? O1C S1C C1C 100.6(13) . . ? N1C S1C C1C 105.6(12) . . ? O2C S1C C1C 103.7(12) . . ? O3C S2C O4C 122.7(9) . . ? O3C S2C N1C 113.4(9) . . ? O4C S2C N1C 109.7(10) . . ? O3C S2C C2C 106.3(10) . . ? O4C S2C C2C 105.1(9) . . ? N1C S2C C2C 95.6(9) . . ? S1C N1C S2C 119.7(11) . . ? F1C C1C F3C 112.2(19) . . ? F1C C1C F2C 93.0(16) . . ? F3C C1C F2C 112.4(18) . . ? F1C C1C S1C 111.5(17) . . ? F3C C1C S1C 116.2(17) . . ? F2C C1C S1C 109.1(16) . . ? F4C C2C F5C 107.0(15) . . ? F4C C2C F6C 109.9(14) . . ? F5C C2C F6C 102.7(14) . . ? F4C C2C S2C 111.7(12) . . ? F5C C2C S2C 114.1(13) . . ? F6C C2C S2C 111.0(13) . . ? O3I S2I O4I 117.1(15) . . ? O3I S2I N1I 113.0(14) . . ? O4I S2I N1I 116.7(15) . . ? O3I S2I C2I 99.6(13) . . ? O4I S2I C2I 103.1(13) . . ? N1I S2I C2I 104.0(14) . . ? O2I S1I O1I 120(2) . . ? O2I S1I N1I 105.1(19) . . ? O1I S1I N1I 116(2) . . ? O2I S1I C1I 110.4(19) . . ? O1I S1I C1I 99.6(16) . . ? N1I S1I C1I 103.7(15) . . ? S2I N1I S1I 126.0(18) . . ? F2I C1I F3I 118(2) . . ? F2I C1I F1I 106(2) . . ? F3I C1I F1I 104(2) . . ? F2I C1I S1I 116(2) . . ? F3I C1I S1I 105.9(19) . . ? F1I C1I S1I 105.9(18) . . ? F5I C2I F6I 106.0(19) . . ? F5I C2I F4I 112.7(18) . . ? F6I C2I F4I 100.9(16) . . ? F5I C2I S2I 110.6(15) . . ? F6I C2I S2I 111.9(16) . . ? F4I C2I S2I 114.2(16) . . ? O2D S1D O1D 132.0(11) . . ? O2D S1D N1D 117.6(9) . . ? O1D S1D N1D 101.1(10) . . ? O2D S1D C1D 107.6(12) . . ? O1D S1D C1D 100.9(13) . . ? N1D S1D C1D 87.5(12) . . ? O4D S2D O3D 114.6(9) . . ? O4D S2D N1D 112.1(9) . . ? O3D S2D N1D 118.3(9) . . ? O4D S2D C2D 105.7(9) . . ? O3D S2D C2D 89.8(11) . . ? N1D S2D C2D 113.7(10) . . ? S2D N1D S1D 125.1(11) . . ? F3D C1D F1D 120(3) . . ? F3D C1D S1D 128(2) . . ? F1D C1D S1D 110.5(19) . . ? F3D C1D F2D 99(2) . . ? F1D C1D F2D 86.5(16) . . ? S1D C1D F2D 92.3(15) . . ? F5D C2D F6D 116(2) . . ? F5D C2D F4D 109.0(18) . . ? F6D C2D F4D 102.5(18) . . ? F5D C2D S2D 113.6(17) . . ? F6D C2D S2D 114.1(15) . . ? F4D C2D S2D 99.5(14) . . ? O1J S1J O2J 99(2) . . ? O1J S1J N1J 127(2) . . ? O2J S1J N1J 79.9(19) . . ? O1J S1J C1J 118(2) . . ? O2J S1J C1J 104(2) . . ? N1J S1J C1J 114(2) . . ? O3J S2J O4J 102(2) . . ? O3J S2J N1J 131(2) . . ? O4J S2J N1J 103(2) . . ? O3J S2J C2J 109(2) . . ? O4J S2J C2J 110(2) . . ? N1J S2J C2J 101.8(17) . . ? S2J N1J S1J 117(2) . . ? F2J C1J F1J 104(3) . . ? F2J C1J F3J 112(3) . . ? F1J C1J F3J 116(3) . . ? F2J C1J S1J 110(2) . . ? F1J C1J S1J 111(2) . . ? F3J C1J S1J 103(2) . . ? F5J C2J F4J 106(3) . . ? F5J C2J F6J 115(3) . . ? F4J C2J F6J 95(3) . . ? F5J C2J S2J 115(3) . . ? F4J C2J S2J 120(3) . . ? F6J C2J S2J 103(2) . . ? O2K S1K O1K 135(3) . . ? O2K S1K N1K 111(2) . . ? O1K S1K N1K 103(3) . . ? O2K S1K C1K 105(2) . . ? O1K S1K C1K 99(2) . . ? N1K S1K C1K 96.3(16) . . ? O3K S2K O4K 118(3) . . ? O3K S2K N1K 105(3) . . ? O4K S2K N1K 128(2) . . ? O3K S2K C2K 107(3) . . ? O4K S2K C2K 95(2) . . ? N1K S2K C2K 100.8(18) . . ? S2K N1K S1K 122(2) . . ? C2K F5K C14Z 125(4) . 2_757 ? F3K C1K F1K 115(3) . . ? F3K C1K F2K 116(4) . . ? F1K C1K F2K 100(3) . . ? F3K C1K S1K 103(2) . . ? F1K C1K S1K 120(3) . . ? F2K C1K S1K 103(3) . . ? F5K C2K F6K 110(4) . . ? F5K C2K F4K 105(3) . . ? F6K C2K F4K 111(4) . . ? F5K C2K S2K 121(3) . . ? F6K C2K S2K 104(3) . . ? F4K C2K S2K 107(3) . . ? O1E S1E O2E 110.2(9) . . ? O1E S1E N1E 102.6(10) . . ? O2E S1E N1E 125.3(10) . . ? O1E S1E C1E 102.7(10) . . ? O2E S1E C1E 104.8(10) . . ? N1E S1E C1E 109.2(11) . . ? O4E S2E O3E 125.4(11) . . ? O4E S2E N1E 104.5(11) . . ? O3E S2E N1E 115.4(10) . . ? O4E S2E C2E 107.8(11) . . ? O3E S2E C2E 102.7(9) . . ? N1E S2E C2E 97.3(10) . . ? S1E N1E S2E 124.6(12) . . ? F3E C1E F1E 107(2) . . ? F3E C1E F2E 112(2) . . ? F1E C1E F2E 108.2(19) . . ? F3E C1E S1E 112.5(16) . . ? F1E C1E S1E 108.4(16) . . ? F2E C1E S1E 108.2(15) . . ? F4E C2E F5E 111.6(19) . . ? F4E C2E F6E 115.3(19) . . ? F5E C2E F6E 110.1(17) . . ? F4E C2E S2E 106.7(15) . . ? F5E C2E S2E 107.9(14) . . ? F6E C2E S2E 104.6(14) . . ? O4G S2G O3G 113.9(19) . . ? O4G S2G N1G 120.9(18) . . ? O3G S2G N1G 122.8(17) . . ? O4G S2G C2G 91.7(17) . . ? O3G S2G C2G 92.9(15) . . ? N1G S2G C2G 100.2(16) . . ? O2G S1G O1G 107.1(18) . . ? O2G S1G N1G 113.2(16) . . ? O1G S1G N1G 105.3(16) . . ? O2G S1G C1G 116.4(17) . . ? O1G S1G C1G 102.9(16) . . ? N1G S1G C1G 110.7(16) . . ? S2G N1G S1G 117.4(17) . . ? F1G C1G F2G 94(2) . . ? F1G C1G F3G 100(3) . . ? F2G C1G F3G 109(2) . . ? F1G C1G S1G 104(2) . . ? F2G C1G S1G 140(3) . . ? F3G C1G S1G 102.4(19) . . ? F4G C2G F5G 118(3) . . ? F4G C2G F6G 118(3) . . ? F5G C2G F6G 92(3) . . ? F4G C2G S2G 113(2) . . ? F5G C2G S2G 110(2) . . ? F6G C2G S2G 102(2) . . ? O2F S1F O1F 107.4(17) . . ? O2F S1F N1F 130.9(17) . . ? O1F S1F N1F 117.1(17) . . ? O2F S1F C1F 86.3(14) . . ? O1F S1F C1F 106.8(15) . . ? N1F S1F C1F 99.2(14) . . ? O3F S2F N1F 111.1(16) . . ? O3F S2F O4F 111.2(15) . . ? N1F S2F O4F 127.0(17) . . ? O3F S2F C2F 105.3(14) . . ? N1F S2F C2F 115.6(16) . . ? O4F S2F C2F 81.7(14) . . ? S2F N1F S1F 135(2) . . ? F1F C1F F2F 119(2) . . ? F1F C1F F3F 108(2) . . ? F2F C1F F3F 109(2) . . ? F1F C1F S1F 103.3(18) . . ? F2F C1F S1F 107.7(18) . . ? F3F C1F S1F 109.7(19) . . ? F4F C2F F6F 139(3) . . ? F4F C2F F5F 101(2) . . ? F6F C2F F5F 109(3) . . ? F4F C2F S2F 102(2) . . ? F6F C2F S2F 97.0(19) . . ? F5F C2F S2F 103(2) . . ? O1H S1H O2H 112(2) . . ? O1H S1H N1H 115(2) . . ? O2H S1H N1H 99.9(17) . . ? O1H S1H C1H 109(2) . . ? O2H S1H C1H 102.2(18) . . ? N1H S1H C1H 118(2) . . ? O4H S2H O3H 130(3) . . ? O4H S2H N1H 122(2) . . ? O3H S2H N1H 100(2) . . ? O4H S2H C2H 81.3(19) . . ? O3H S2H C2H 97(2) . . ? N1H S2H C2H 125(2) . . ? S1H N1H S2H 108.9(19) . . ? F3H C1H F1H 116(3) . . ? F3H C1H F2H 104(3) . . ? F1H C1H F2H 94(3) . . ? F3H C1H S1H 112(2) . . ? F1H C1H S1H 118(3) . . ? F2H C1H S1H 110(2) . . ? F5H C2H F6H 110(3) . . ? F5H C2H F4H 94(3) . . ? F6H C2H F4H 99(3) . . ? F5H C2H S2H 123(3) . . ? F6H C2H S2H 119(3) . . ? F4H C2H S2H 104(3) . . ? N1S C1S C2S 176.5(11) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? N2S C3S C4S 176(2) . . ? C3S C4S H4S1 109.5 . . ? C3S C4S H4S2 109.5 . . ? H4S1 C4S H4S2 109.5 . . ? C3S C4S H4S3 109.5 . . ? H4S1 C4S H4S3 109.5 . . ? H4S2 C4S H4S3 109.5 . . ? N3S C5S C6S 162(2) . . ? C5S C6S H6S1 109.5 . . ? C5S C6S H6S2 109.5 . . ? H6S1 C6S H6S2 109.5 . . ? C5S C6S H6S3 109.5 . . ? H6S1 C6S H6S3 109.5 . . ? H6S2 C6S H6S3 109.5 . . ? N4S C7S C8S 160(2) . . ? C7S C8S H8S1 109.5 . . ? C7S C8S H8S2 109.5 . . ? H8S1 C8S H8S2 109.5 . . ? C7S C8S H8S3 109.5 . . ? H8S1 C8S H8S3 109.5 . . ? H8S2 C8S H8S3 109.5 . . ? N5S C9S C10S 167(3) . . ? N6S C11S C12S 172(2) . . ? N7X C13X C14X 165(4) . . ? N7S C13S C14S 167(4) . . ? N7Z C13Z C14Z 165(5) . . ? C55S O2S C56S 115(4) . . ? C56S C57S H57A 109.5 . . ? C56S C57S H57B 109.5 . . ? H57A C57S H57B 109.5 . . ? C56S C57S H57C 109.5 . . ? H57A C57S H57C 109.5 . . ? H57B C57S H57C 109.5 . . ? O2S C56S C57S 104(3) . . ? O2S C56S H56D 111.0 . . ? C57S C56S H56D 111.0 . . ? O2S C56S H56E 111.0 . . ? C57S C56S H56E 111.0 . . ? H56D C56S H56E 109.0 . . ? O2S C55S C54S 118(4) . . ? O2S C55S H55A 107.8 . . ? C54S C55S H55A 107.8 . . ? O2S C55S H55B 107.8 . . ? C54S C55S H55B 107.8 . . ? H55A C55S H55B 107.2 . . ? C55S C54S H54A 109.5 . . ? C55S C54S H54B 109.5 . . ? H54A C54S H54B 109.5 . . ? C55S C54S H54C 109.5 . . ? H54A C54S H54C 109.5 . . ? H54B C54S H54C 109.5 . . ? C56X C57X H57D 109.5 . . ? C56X C57X H57E 109.5 . . ? H57D C57X H57E 109.5 . . ? C56X C57X H57F 109.5 . . ? H57D C57X H57F 109.5 . . ? H57E C57X H57F 109.5 . . ? C57X C56X O2X 146(4) . . ? C57X C56X H56F 100.2 . . ? O2X C56X H56F 100.2 . . ? C57X C56X H56G 100.2 . . ? O2X C56X H56G 100.2 . . ? H56F C56X H56G 104.2 . . ? C55X O2X C56X 123(3) . . ? O2X C55X C54X 110(3) . . ? O2X C55X H55C 109.7 . . ? C54X C55X H55C 109.7 . . ? O2X C55X H55D 109.7 . . ? C54X C55X H55D 109.7 . . ? H55C C55X H55D 108.2 . . ? C55X C54X H54D 109.5 . . ? C55X C54X H54E 109.5 . . ? H54D C54X H54E 109.5 . . ? C55X C54X H54F 109.5 . . ? H54D C54X H54F 109.5 . . ? H54E C54X H54F 109.5 . . ? O1S C51S C50S 104.1(18) . . ? O1S C51S H51A 110.9 . . ? C50S C51S H51A 110.9 . . ? O1S C51S H51B 110.9 . . ? C50S C51S H51B 110.9 . . ? H51A C51S H51B 109.0 . . ? C52S C53S H53A 109.5 . . ? C52S C53S H53B 109.5 . . ? H53A C53S H53B 109.5 . . ? C52S C53S H53C 109.5 . . ? H53A C53S H53C 109.5 . . ? H53B C53S H53C 109.5 . . ? O1S C52S C53S 112(3) . . ? O1S C52S H52A 109.2 . . ? C53S C52S H52A 109.2 . . ? O1S C52S H52B 109.2 . . ? C53S C52S H52B 109.2 . . ? H52A C52S H52B 107.9 . . ? C52S O1S C51S 119(2) . . ? C51S C50S H50A 109.5 . . ? C51S C50S H50B 109.5 . . ? H50A C50S H50B 109.5 . . ? C51S C50S H50C 109.5 . . ? H50A C50S H50C 109.5 . . ? H50B C50S H50C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N1 C1 C2 0.9(10) . . . . ? Ag1 N1 C1 C2 -164.7(6) . . . . ? N1 C1 C2 C3 3.1(11) . . . . ? C1 C2 C3 C4 -1.9(11) . . . . ? C2 C3 C4 C5 -3.1(11) . . . . ? C2 C3 C4 C6 179.1(7) . . . . ? C8 N2 C5 N1 175.4(6) . . . . ? Ag2 N2 C5 N1 -20.6(8) . . . . ? C8 N2 C5 C4 0.3(10) . . . . ? Ag2 N2 C5 C4 164.3(5) . . . . ? C1 N1 C5 N2 178.7(6) . . . . ? Ag1 N1 C5 N2 -17.3(8) . . . . ? C1 N1 C5 C4 -6.2(9) . . . . ? Ag1 N1 C5 C4 157.9(5) . . . . ? C3 C4 C5 N2 -177.8(7) . . . . ? C6 C4 C5 N2 0.2(10) . . . . ? C3 C4 C5 N1 7.4(10) . . . . ? C6 C4 C5 N1 -174.6(6) . . . . ? C5 C4 C6 C7 -1.0(11) . . . . ? C3 C4 C6 C7 176.8(8) . . . . ? C4 C6 C7 C8 1.4(12) . . . . ? C5 N2 C8 C7 0.0(10) . . . . ? Ag2 N2 C8 C7 -165.4(6) . . . . ? C5 N2 C8 C9 -179.8(6) . . . . ? Ag2 N2 C8 C9 14.8(8) . . . . ? C6 C7 C8 N2 -0.9(12) . . . . ? C6 C7 C8 C9 178.9(7) . . . . ? C10 N3 C9 C8 176.3(7) . . . . ? Ag2 N3 C9 C8 -2.2(9) . . . . ? N2 C8 C9 N3 -8.7(11) . . . . ? C7 C8 C9 N3 171.5(7) . . . . ? C9 N3 C10 C11 21.3(11) . . . . ? Ag2 N3 C10 C11 -160.3(6) . . . . ? C9 N3 C10 C15 -158.7(7) . . . . ? Ag2 N3 C10 C15 19.6(9) . . . . ? C15 C10 C11 C12 2.1(12) . . . . ? N3 C10 C11 C12 -178.0(7) . . . . ? C10 C11 C12 C13 -0.7(12) . . . . ? C10 C11 C12 C16 -179.0(9) . . . . ? C11 C12 C13 C14 -0.2(12) . . . . ? C16 C12 C13 C14 178.0(9) . . . . ? C11 C12 C13 C17 178.5(7) . . . . ? C16 C12 C13 C17 -3.3(13) . . . . ? C12 C13 C14 C15 -0.2(13) . . . . ? C17 C13 C14 C15 -178.9(8) . . . . ? C13 C14 C15 C10 1.6(13) . . . . ? C11 C10 C15 C14 -2.5(12) . . . . ? N3 C10 C15 C14 177.5(7) . . . . ? C14 C13 C17 C22 88.5(10) . . . . ? C12 C13 C17 C22 -90.2(10) . . . . ? C14 C13 C17 C18 -88.2(10) . . . . ? C12 C13 C17 C18 93.2(10) . . . . ? C22 C17 C18 C19 0.8(12) . . . . ? C13 C17 C18 C19 177.5(7) . . . . ? C22 C17 C18 C23 -178.2(8) . . . . ? C13 C17 C18 C23 -1.5(12) . . . . ? C17 C18 C19 C20 -2.5(13) . . . . ? C23 C18 C19 C20 176.5(9) . . . . ? C18 C19 C20 C21 3.6(13) . . . . ? C18 C19 C20 N4 -179.8(8) . . . . ? C24 N4 C20 C19 151.6(8) . . . . ? C24 N4 C20 C21 -32.0(11) . . . . ? C19 C20 C21 C22 -2.8(12) . . . . ? N4 C20 C21 C22 -179.2(7) . . . . ? C18 C17 C22 C21 -0.3(12) . . . . ? C13 C17 C22 C21 -177.0(7) . . . . ? C20 C21 C22 C17 1.3(12) . . . . ? C20 N4 C24 C25 179.5(7) . . . . ? C29 N5 C25 C26 1.2(11) . . . . ? Ag7 N5 C25 C26 173.7(6) . . . . ? C29 N5 C25 C24 -178.3(6) . . . . ? Ag7 N5 C25 C24 -5.7(9) . . . . ? N4 C24 C25 N5 170.1(7) . . . . ? N4 C24 C25 C26 -9.4(11) . . . . ? N5 C25 C26 C27 1.0(12) . . . . ? C24 C25 C26 C27 -179.6(7) . . . . ? C25 C26 C27 C28 -1.3(12) . . . . ? C26 C27 C28 C29 -0.5(12) . . . . ? C26 C27 C28 C30 179.5(8) . . . . ? C32 N6 C29 N5 178.5(6) . . . . ? C32 N6 C29 C28 0.1(11) . . . . ? C25 N5 C29 N6 178.5(6) . . . . ? Ag7 N5 C29 N6 4.7(7) . . . . ? C25 N5 C29 C28 -3.0(10) . . . . ? Ag7 N5 C29 C28 -176.8(5) . . . . ? C27 C28 C29 N6 -178.9(7) . . . . ? C30 C28 C29 N6 1.1(11) . . . . ? C27 C28 C29 N5 2.7(11) . . . . ? C30 C28 C29 N5 -177.2(7) . . . . ? C29 C28 C30 C31 -1.1(12) . . . . ? C27 C28 C30 C31 179.0(8) . . . . ? C28 C30 C31 C32 -0.1(13) . . . . ? C29 N6 C32 C31 -1.4(11) . . . . ? C30 C31 C32 N6 1.5(13) . . . . ? C45 N7 C41 C42 0.7(11) . . . . ? Ag1 N7 C41 C42 -179.2(6) . . . . ? N7 C41 C42 C43 1.4(12) . . . . ? C41 C42 C43 C44 0.2(12) . . . . ? C42 C43 C44 C46 179.3(8) . . . . ? C42 C43 C44 C45 -3.6(11) . . . . ? C48 N8 C45 N7 175.8(6) . . . . ? Ag4 N8 C45 N7 -27.3(8) . . . . ? C48 N8 C45 C44 -1.8(10) . . . . ? Ag4 N8 C45 C44 155.1(5) . . . . ? C41 N7 C45 N8 178.1(6) . . . . ? Ag1 N7 C45 N8 -2.1(9) . . . . ? C41 N7 C45 C44 -4.2(10) . . . . ? Ag1 N7 C45 C44 175.6(5) . . . . ? C43 C44 C45 N8 -176.7(7) . . . . ? C46 C44 C45 N8 0.6(11) . . . . ? C43 C44 C45 N7 5.7(10) . . . . ? C46 C44 C45 N7 -177.0(7) . . . . ? C43 C44 C46 C47 178.1(8) . . . . ? C45 C44 C46 C47 1.0(12) . . . . ? C44 C46 C47 C48 -1.3(13) . . . . ? C45 N8 C48 C47 1.4(11) . . . . ? Ag4 N8 C48 C47 -157.2(6) . . . . ? C45 N8 C48 C49 178.1(6) . . . . ? Ag4 N8 C48 C49 19.4(8) . . . . ? C46 C47 C48 N8 0.1(13) . . . . ? C46 C47 C48 C49 -176.5(8) . . . . ? C50 N9 C49 C48 176.5(6) . . . . ? Ag4 N9 C49 C48 -1.1(9) . . . . ? N8 C48 C49 N9 -12.7(11) . . . . ? C47 C48 C49 N9 164.1(7) . . . . ? C49 N9 C50 C55 -163.2(7) . . . . ? Ag4 N9 C50 C55 14.0(8) . . . . ? C49 N9 C50 C51 13.8(10) . . . . ? Ag4 N9 C50 C51 -169.0(5) . . . . ? C55 C50 C51 C52 1.2(10) . . . . ? N9 C50 C51 C52 -175.7(6) . . . . ? C50 C51 C52 C53 -2.2(9) . . . . ? C50 C51 C52 C56 177.9(6) . . . . ? C51 C52 C53 C54 1.7(9) . . . . ? C56 C52 C53 C54 -178.4(6) . . . . ? C51 C52 C53 C57 179.1(6) . . . . ? C56 C52 C53 C57 -1.0(10) . . . . ? C52 C53 C54 C55 -0.2(10) . . . . ? C57 C53 C54 C55 -177.7(6) . . . . ? C53 C54 C55 C50 -0.9(11) . . . . ? C51 C50 C55 C54 0.4(10) . . . . ? N9 C50 C55 C54 177.6(6) . . . . ? C54 C53 C57 C62 78.8(9) . . . . ? C52 C53 C57 C62 -98.6(8) . . . . ? C54 C53 C57 C58 -97.4(8) . . . . ? C52 C53 C57 C58 85.2(9) . . . . ? C62 C57 C58 C59 -0.5(10) . . . . ? C53 C57 C58 C59 175.6(6) . . . . ? C62 C57 C58 C63 -179.1(7) . . . . ? C53 C57 C58 C63 -3.0(10) . . . . ? C57 C58 C59 C60 -1.0(11) . . . . ? C63 C58 C59 C60 177.6(7) . . . . ? C58 C59 C60 C61 2.2(11) . . . . ? C58 C59 C60 N10 -178.9(7) . . . . ? C64 N10 C60 C59 152.0(7) . . . . ? C64 N10 C60 C61 -29.1(11) . . . . ? C59 C60 C61 C62 -1.8(11) . . . . ? N10 C60 C61 C62 179.3(7) . . . . ? C60 C61 C62 C57 0.4(11) . . . . ? C58 C57 C62 C61 0.8(11) . . . . ? C53 C57 C62 C61 -175.4(7) . . . . ? C60 N10 C64 C65 -177.5(7) . . . . ? C69 N11 C65 C66 0.3(12) . . . . ? Ag8 N11 C65 C66 172.0(7) . . . . ? C69 N11 C65 C64 -177.0(7) . . . . ? Ag8 N11 C65 C64 -5.3(11) . . . . ? N10 C64 C65 N11 174.7(7) . . . . ? N10 C64 C65 C66 -2.7(13) . . . . ? N11 C65 C66 C67 0.7(16) . . . . ? C64 C65 C66 C67 177.9(10) . . . . ? C65 C66 C67 C68 -1.4(17) . . . . ? C66 C67 C68 C70 -178.1(11) . . . . ? C66 C67 C68 C69 1.1(16) . . . . ? C72 N12 C69 N11 -179.2(7) . . . . ? C72 N12 C69 C68 1.2(12) . . . . ? C65 N11 C69 N12 180.0(7) . . . . ? Ag8 N11 C69 N12 6.8(8) . . . . ? C65 N11 C69 C68 -0.5(11) . . . . ? Ag8 N11 C69 C68 -173.6(7) . . . . ? C70 C68 C69 N12 -1.4(14) . . . . ? C67 C68 C69 N12 179.3(9) . . . . ? C70 C68 C69 N11 179.1(8) . . . . ? C67 C68 C69 N11 -0.2(13) . . . . ? C69 C68 C70 C71 1.9(15) . . . . ? C67 C68 C70 C71 -178.8(11) . . . . ? C68 C70 C71 C72 -2.3(16) . . . . ? C69 N12 C72 C71 -1.6(12) . . . . ? C70 C71 C72 N12 2.2(15) . . . . ? C85 N13 C81 C82 0.2(14) . . . . ? Ag1 N13 C81 C82 -168.9(8) . . . . ? N13 C81 C82 C83 2.0(16) . . . . ? C81 C82 C83 C84 -1.0(15) . . . . ? C82 C83 C84 C85 -1.9(14) . . . . ? C82 C83 C84 C86 -179.2(10) . . . . ? C81 N13 C85 N14 179.3(7) . . . . ? Ag1 N13 C85 N14 -12.8(10) . . . . ? C81 N13 C85 C84 -3.4(12) . . . . ? Ag1 N13 C85 C84 164.5(6) . . . . ? C88 N14 C85 N13 176.5(7) . . . . ? Ag3 N14 C85 N13 -24.7(9) . . . . ? C88 N14 C85 C84 -0.7(11) . . . . ? Ag3 N14 C85 C84 158.1(6) . . . . ? C83 C84 C85 N13 4.3(13) . . . . ? C86 C84 C85 N13 -178.3(8) . . . . ? C83 C84 C85 N14 -178.7(8) . . . . ? C86 C84 C85 N14 -1.3(13) . . . . ? C83 C84 C86 C87 -179.5(9) . . . . ? C85 C84 C86 C87 3.2(14) . . . . ? C84 C86 C87 C88 -3.3(14) . . . . ? C85 N14 C88 C87 0.7(11) . . . . ? Ag3 N14 C88 C87 -161.0(6) . . . . ? C85 N14 C88 C89 -179.4(6) . . . . ? Ag3 N14 C88 C89 19.0(8) . . . . ? C86 C87 C88 N14 1.3(13) . . . . ? C86 C87 C88 C89 -178.6(8) . . . . ? C90 N15 C89 C88 178.5(6) . . . . ? Ag3 N15 C89 C88 -1.3(8) . . . . ? N14 C88 C89 N15 -12.5(10) . . . . ? C87 C88 C89 N15 167.4(7) . . . . ? C89 N15 C90 C95 -154.7(7) . . . . ? Ag3 N15 C90 C95 25.1(8) . . . . ? C89 N15 C90 C91 23.5(10) . . . . ? Ag3 N15 C90 C91 -156.7(5) . . . . ? C95 C90 C91 C92 1.6(11) . . . . ? N15 C90 C91 C92 -176.5(7) . . . . ? C90 C91 C92 C93 -0.6(11) . . . . ? C90 C91 C92 C96 179.0(8) . . . . ? C91 C92 C93 C94 -1.4(11) . . . . ? C96 C92 C93 C94 179.0(8) . . . . ? C91 C92 C93 C97 178.1(7) . . . . ? C96 C92 C93 C97 -1.6(11) . . . . ? C92 C93 C94 C95 2.4(11) . . . . ? C97 C93 C94 C95 -177.1(7) . . . . ? C91 C90 C95 C94 -0.6(11) . . . . ? N15 C90 C95 C94 177.6(6) . . . . ? C93 C94 C95 C90 -1.4(11) . . . . ? C92 C93 C97 C98 80.6(10) . . . . ? C94 C93 C97 C98 -99.9(8) . . . . ? C92 C93 C97 C102 -100.3(8) . . . . ? C94 C93 C97 C102 79.1(9) . . . . ? C102 C97 C98 C99 -0.8(10) . . . . ? C93 C97 C98 C99 178.2(6) . . . . ? C102 C97 C98 C103 178.6(7) . . . . ? C93 C97 C98 C103 -2.4(11) . . . . ? C97 C98 C99 C100 -1.1(11) . . . . ? C103 C98 C99 C100 179.5(7) . . . . ? C98 C99 C100 C101 2.4(11) . . . . ? C98 C99 C100 N16 -176.4(6) . . . . ? C104 N16 C100 C99 148.9(7) . . . . ? C104 N16 C100 C101 -29.9(11) . . . . ? C99 C100 C101 C102 -1.7(11) . . . . ? N16 C100 C101 C102 177.0(6) . . . . ? C100 C101 C102 C97 -0.3(10) . . . . ? C98 C97 C102 C101 1.5(10) . . . . ? C93 C97 C102 C101 -177.6(6) . . . . ? C100 N16 C104 C105 -178.5(6) . . . . ? C109 N17 C105 C106 2.9(11) . . . . ? Ag6 N17 C105 C106 173.3(6) . . . . ? C109 N17 C105 C104 -175.4(6) . . . . ? Ag6 N17 C105 C104 -5.1(10) . . . . ? N16 C104 C105 N17 178.0(7) . . . . ? N16 C104 C105 C106 -0.3(12) . . . . ? N17 C105 C106 C107 -1.5(13) . . . . ? C104 C105 C106 C107 176.7(9) . . . . ? C105 C106 C107 C108 1.0(14) . . . . ? C106 C107 C108 C109 -2.1(15) . . . . ? C106 C107 C108 C110 -179.5(10) . . . . ? C112 N18 C109 N17 177.2(7) . . . . ? C112 N18 C109 C108 0.6(13) . . . . ? C105 N17 C109 N18 179.3(7) . . . . ? Ag6 N17 C109 N18 7.6(8) . . . . ? C105 N17 C109 C108 -3.9(11) . . . . ? Ag6 N17 C109 C108 -175.6(6) . . . . ? C107 C108 C109 N18 180.0(9) . . . . ? C110 C108 C109 N18 -2.4(14) . . . . ? C107 C108 C109 N17 3.5(13) . . . . ? C110 C108 C109 N17 -178.9(8) . . . . ? C109 C108 C110 C111 3.4(15) . . . . ? C107 C108 C110 C111 -179.1(11) . . . . ? C108 C110 C111 C112 -2.8(17) . . . . ? C109 N18 C112 C111 0.2(14) . . . . ? C110 C111 C112 N18 1.1(18) . . . . ? C125 N19 C121 C122 1.1(12) . . . . ? Ag5 N19 C121 C122 -162.9(7) . . . . ? N19 C121 C122 C123 4.5(16) . . . . ? C121 C122 C123 C124 -7.1(17) . . . . ? C122 C123 C124 C125 4.4(15) . . . . ? C122 C123 C124 C126 -177.7(11) . . . . ? C121 N19 C125 N20 176.3(6) . . . . ? Ag5 N19 C125 N20 -21.9(9) . . . . ? C121 N19 C125 C124 -3.9(11) . . . . ? Ag5 N19 C125 C124 157.9(6) . . . . ? C128 N20 C125 N19 177.5(6) . . . . ? Ag7 N20 C125 N19 -16.7(8) . . . . ? C128 N20 C125 C124 -2.3(10) . . . . ? Ag7 N20 C125 C124 163.5(6) . . . . ? C126 C124 C125 N19 -176.8(9) . . . . ? C123 C124 C125 N19 1.2(13) . . . . ? C126 C124 C125 N20 3.0(13) . . . . ? C123 C124 C125 N20 -179.0(8) . . . . ? C125 C124 C126 C127 -1.2(15) . . . . ? C123 C124 C126 C127 -179.1(10) . . . . ? C124 C126 C127 C128 -1.2(15) . . . . ? C125 N20 C128 C127 -0.2(11) . . . . ? Ag7 N20 C128 C127 -167.4(7) . . . . ? C125 N20 C128 C129 -178.2(6) . . . . ? Ag7 N20 C128 C129 14.6(8) . . . . ? C126 C127 C128 N20 1.9(13) . . . . ? C126 C127 C128 C129 179.9(8) . . . . ? C130 N21 C129 C128 176.7(6) . . . . ? Ag7 N21 C129 C128 -3.3(9) . . . . ? N20 C128 C129 N21 -7.7(11) . . . . ? C127 C128 C129 N21 174.2(8) . . . . ? C129 N21 C130 C135 -147.7(7) . . . . ? Ag7 N21 C130 C135 32.2(9) . . . . ? C129 N21 C130 C131 31.4(11) . . . . ? Ag7 N21 C130 C131 -148.7(6) . . . . ? C135 C130 C131 C132 1.3(12) . . . . ? N21 C130 C131 C132 -177.7(7) . . . . ? C130 C131 C132 C133 0.5(12) . . . . ? C130 C131 C132 C136 179.6(8) . . . . ? C131 C132 C133 C134 -1.9(12) . . . . ? C136 C132 C133 C134 179.1(8) . . . . ? C131 C132 C133 C137 177.1(7) . . . . ? C136 C132 C133 C137 -2.0(13) . . . . ? C132 C133 C134 C135 1.4(12) . . . . ? C137 C133 C134 C135 -177.6(7) . . . . ? C131 C130 C135 C134 -1.8(11) . . . . ? N21 C130 C135 C134 177.3(6) . . . . ? C133 C134 C135 C130 0.5(11) . . . . ? C132 C133 C137 C138 74.7(11) . . . . ? C134 C133 C137 C138 -106.3(9) . . . . ? C132 C133 C137 C142 -106.3(9) . . . . ? C134 C133 C137 C142 72.7(9) . . . . ? C142 C137 C138 C139 -1.8(12) . . . . ? C133 C137 C138 C139 177.1(7) . . . . ? C142 C137 C138 C143 179.8(8) . . . . ? C133 C137 C138 C143 -1.3(13) . . . . ? C137 C138 C139 C140 -2.8(13) . . . . ? C143 C138 C139 C140 175.6(8) . . . . ? C138 C139 C140 C141 5.4(13) . . . . ? C138 C139 C140 N22 -176.2(8) . . . . ? C144 N22 C140 C141 -26.4(12) . . . . ? C144 N22 C140 C139 155.2(8) . . . . ? C139 C140 C141 C142 -3.2(12) . . . . ? N22 C140 C141 C142 178.5(7) . . . . ? C138 C137 C142 C141 3.8(12) . . . . ? C133 C137 C142 C141 -175.2(7) . . . . ? C140 C141 C142 C137 -1.2(12) . . . . ? C140 N22 C144 C145 -176.9(7) . . . . ? C149 N23 C145 C146 1.6(11) . . . . ? Ag2 N23 C145 C146 168.9(6) . . . . ? C149 N23 C145 C144 -177.0(7) . . . . ? Ag2 N23 C145 C144 -9.7(11) . . . . ? N22 C144 C145 N23 172.3(7) . . . . ? N22 C144 C145 C146 -6.2(12) . . . . ? N23 C145 C146 C147 -0.1(14) . . . . ? C144 C145 C146 C147 178.4(9) . . . . ? C145 C146 C147 C148 -1.1(15) . . . . ? C146 C147 C148 C150 -175.1(10) . . . . ? C146 C147 C148 C149 0.8(14) . . . . ? C152 N24 C149 N23 -179.1(8) . . . . ? C152 N24 C149 C148 0.4(13) . . . . ? C145 N23 C149 N24 177.7(7) . . . . ? Ag2 N23 C149 N24 7.8(9) . . . . ? C145 N23 C149 C148 -1.8(12) . . . . ? Ag2 N23 C149 C148 -171.8(7) . . . . ? C150 C148 C149 N24 -2.6(13) . . . . ? C147 C148 C149 N24 -178.9(9) . . . . ? C150 C148 C149 N23 176.9(8) . . . . ? C147 C148 C149 N23 0.7(13) . . . . ? C149 C148 C150 C151 1.4(15) . . . . ? C147 C148 C150 C151 177.3(10) . . . . ? C148 C150 C151 C152 1.8(17) . . . . ? C149 N24 C152 C151 3.1(15) . . . . ? C150 C151 C152 N24 -4.3(17) . . . . ? C165 N25 C161 C162 0.3(10) . . . . ? Ag5 N25 C161 C162 -166.8(6) . . . . ? N25 C161 C162 C163 1.0(12) . . . . ? C161 C162 C163 C164 0.8(13) . . . . ? C162 C163 C164 C166 178.9(9) . . . . ? C162 C163 C164 C165 -3.7(12) . . . . ? C161 N25 C165 N26 177.2(6) . . . . ? Ag5 N25 C165 N26 -17.7(8) . . . . ? C161 N25 C165 C164 -3.4(10) . . . . ? Ag5 N25 C165 C164 161.8(5) . . . . ? C168 N26 C165 N25 178.2(6) . . . . ? Ag8 N26 C165 N25 -18.1(8) . . . . ? C168 N26 C165 C164 -1.2(10) . . . . ? Ag8 N26 C165 C164 162.4(5) . . . . ? C166 C164 C165 N25 -177.4(7) . . . . ? C163 C164 C165 N25 5.1(11) . . . . ? C166 C164 C165 N26 2.1(11) . . . . ? C163 C164 C165 N26 -175.5(7) . . . . ? C165 C164 C166 C167 -0.8(14) . . . . ? C163 C164 C166 C167 176.5(9) . . . . ? C164 C166 C167 C168 -1.2(14) . . . . ? C165 N26 C168 C167 -0.9(11) . . . . ? Ag8 N26 C168 C167 -165.7(6) . . . . ? C165 N26 C168 C169 -179.1(6) . . . . ? Ag8 N26 C168 C169 16.1(8) . . . . ? C166 C167 C168 N26 2.1(13) . . . . ? C166 C167 C168 C169 -179.8(8) . . . . ? C170 N27 C169 C168 177.9(7) . . . . ? Ag8 N27 C169 C168 -0.4(9) . . . . ? N26 C168 C169 N27 -10.7(11) . . . . ? C167 C168 C169 N27 171.0(8) . . . . ? C169 N27 C170 C171 31.3(11) . . . . ? Ag8 N27 C170 C171 -150.5(6) . . . . ? C169 N27 C170 C175 -150.0(7) . . . . ? Ag8 N27 C170 C175 28.2(8) . . . . ? N27 C170 C171 C172 -178.0(8) . . . . ? C175 C170 C171 C172 3.3(12) . . . . ? C170 C171 C172 C173 -2.8(13) . . . . ? C170 C171 C172 C176 179.0(9) . . . . ? C171 C172 C173 C174 3.0(12) . . . . ? C176 C172 C173 C174 -178.8(9) . . . . ? C171 C172 C173 C177 178.5(7) . . . . ? C176 C172 C173 C177 -3.3(13) . . . . ? C172 C173 C174 C175 -4.1(12) . . . . ? C177 C173 C174 C175 -179.7(7) . . . . ? C173 C174 C175 C170 4.5(12) . . . . ? C171 C170 C175 C174 -4.0(11) . . . . ? N27 C170 C175 C174 177.2(7) . . . . ? C174 C173 C177 C182 75.5(10) . . . . ? C172 C173 C177 C182 -100.1(9) . . . . ? C174 C173 C177 C178 -99.6(9) . . . . ? C172 C173 C177 C178 84.8(10) . . . . ? C182 C177 C178 C179 1.8(11) . . . . ? C173 C177 C178 C179 176.8(7) . . . . ? C182 C177 C178 C183 -177.2(8) . . . . ? C173 C177 C178 C183 -2.2(12) . . . . ? C177 C178 C179 C180 -1.6(12) . . . . ? C183 C178 C179 C180 177.5(8) . . . . ? C178 C179 C180 C181 1.0(12) . . . . ? C178 C179 C180 N28 -178.5(7) . . . . ? C184 N28 C180 C181 -25.9(11) . . . . ? C184 N28 C180 C179 153.7(7) . . . . ? C179 C180 C181 C182 -0.6(12) . . . . ? N28 C180 C181 C182 178.9(7) . . . . ? C178 C177 C182 C181 -1.5(12) . . . . ? C173 C177 C182 C181 -176.6(7) . . . . ? C180 C181 C182 C177 0.8(12) . . . . ? C180 N28 C184 C185 -178.2(6) . . . . ? C189 N29 C185 C186 0.8(10) . . . . ? Ag4 N29 C185 C186 171.5(5) . . . . ? C189 N29 C185 C184 179.3(6) . . . . ? Ag4 N29 C185 C184 -10.0(9) . . . . ? N28 C184 C185 N29 167.3(7) . . . . ? N28 C184 C185 C186 -14.2(11) . . . . ? N29 C185 C186 C187 -3.6(12) . . . . ? C184 C185 C186 C187 177.9(7) . . . . ? C185 C186 C187 C188 5.2(12) . . . . ? C186 C187 C188 C190 175.1(8) . . . . ? C186 C187 C188 C189 -4.1(11) . . . . ? C192 N30 C189 N29 178.3(6) . . . . ? C192 N30 C189 C188 -4.1(10) . . . . ? C185 N29 C189 N30 177.9(6) . . . . ? Ag4 N29 C189 N30 5.8(7) . . . . ? C185 N29 C189 C188 0.3(10) . . . . ? Ag4 N29 C189 C188 -171.9(5) . . . . ? C190 C188 C189 N30 4.7(11) . . . . ? C187 C188 C189 N30 -176.1(7) . . . . ? C190 C188 C189 N29 -177.9(7) . . . . ? C187 C188 C189 N29 1.3(10) . . . . ? C189 C188 C190 C191 -1.9(11) . . . . ? C187 C188 C190 C191 179.0(7) . . . . ? C188 C190 C191 C192 -1.0(11) . . . . ? C189 N30 C192 C191 1.0(11) . . . . ? C190 C191 C192 N30 1.6(12) . . . . ? C205 N31 C201 C202 -0.6(12) . . . . ? Ag5 N31 C201 C202 -170.3(7) . . . . ? N31 C201 C202 C203 1.0(14) . . . . ? C201 C202 C203 C204 0.9(13) . . . . ? C202 C203 C204 C205 -3.0(13) . . . . ? C202 C203 C204 C206 179.7(9) . . . . ? C208 N32 C205 C204 1.6(11) . . . . ? Ag6 N32 C205 C204 158.7(6) . . . . ? C208 N32 C205 N31 180.0(6) . . . . ? Ag6 N32 C205 N31 -23.0(8) . . . . ? C203 C204 C205 N32 -178.2(7) . . . . ? C206 C204 C205 N32 -0.8(12) . . . . ? C203 C204 C205 N31 3.6(12) . . . . ? C206 C204 C205 N31 -179.0(7) . . . . ? C201 N31 C205 N32 179.8(7) . . . . ? Ag5 N31 C205 N32 -11.9(9) . . . . ? C201 N31 C205 C204 -1.8(11) . . . . ? Ag5 N31 C205 C204 166.4(6) . . . . ? C205 C204 C206 C207 -0.3(13) . . . . ? C203 C204 C206 C207 176.9(9) . . . . ? C204 C206 C207 C208 0.5(13) . . . . ? C205 N32 C208 C207 -1.4(11) . . . . ? Ag6 N32 C208 C207 -161.1(6) . . . . ? C205 N32 C208 C209 -179.7(7) . . . . ? Ag6 N32 C208 C209 20.6(8) . . . . ? C206 C207 C208 N32 0.3(13) . . . . ? C206 C207 C208 C209 178.6(8) . . . . ? C210 N33 C209 C208 176.9(7) . . . . ? Ag6 N33 C209 C208 -2.8(10) . . . . ? N32 C208 C209 N33 -12.2(12) . . . . ? C207 C208 C209 N33 169.5(8) . . . . ? C209 N33 C210 C215 -149.2(7) . . . . ? Ag6 N33 C210 C215 30.5(9) . . . . ? C209 N33 C210 C211 28.7(11) . . . . ? Ag6 N33 C210 C211 -151.6(6) . . . . ? C215 C210 C211 C212 -0.4(12) . . . . ? N33 C210 C211 C212 -178.3(7) . . . . ? C210 C211 C212 C213 1.4(12) . . . . ? C210 C211 C212 C216 -179.4(8) . . . . ? C211 C212 C213 C214 -2.3(12) . . . . ? C216 C212 C213 C214 178.5(8) . . . . ? C211 C212 C213 C217 177.9(7) . . . . ? C216 C212 C213 C217 -1.3(12) . . . . ? C212 C213 C214 C215 2.3(11) . . . . ? C217 C213 C214 C215 -177.9(7) . . . . ? C213 C214 C215 C210 -1.3(11) . . . . ? C211 C210 C215 C214 0.3(11) . . . . ? N33 C210 C215 C214 178.4(7) . . . . ? C212 C213 C217 C218 78.9(9) . . . . ? C214 C213 C217 C218 -100.8(9) . . . . ? C212 C213 C217 C222 -100.3(9) . . . . ? C214 C213 C217 C222 80.0(8) . . . . ? C222 C217 C218 C219 0.4(10) . . . . ? C213 C217 C218 C219 -178.8(7) . . . . ? C222 C217 C218 C223 -177.2(7) . . . . ? C213 C217 C218 C223 3.5(11) . . . . ? C217 C218 C219 C220 -0.1(11) . . . . ? C223 C218 C219 C220 177.6(7) . . . . ? C218 C219 C220 C221 -0.9(11) . . . . ? C218 C219 C220 N34 179.8(7) . . . . ? C224 N34 C220 C221 -31.8(10) . . . . ? C224 N34 C220 C219 147.6(7) . . . . ? C219 C220 C221 C222 1.4(11) . . . . ? N34 C220 C221 C222 -179.3(7) . . . . ? C220 C221 C222 C217 -1.0(11) . . . . ? C218 C217 C222 C221 0.2(11) . . . . ? C213 C217 C222 C221 179.4(7) . . . . ? C220 N34 C224 C225 -177.1(6) . . . . ? C229 N35 C225 C226 4.6(11) . . . . ? Ag3 N35 C225 C226 -175.6(5) . . . . ? C229 N35 C225 C224 -175.0(6) . . . . ? Ag3 N35 C225 C224 4.9(9) . . . . ? N34 C224 C225 N35 154.9(7) . . . . ? N34 C224 C225 C226 -24.6(11) . . . . ? N35 C225 C226 C227 -3.1(11) . . . . ? C224 C225 C226 C227 176.4(7) . . . . ? C225 C226 C227 C228 0.0(12) . . . . ? C226 C227 C228 C230 -178.6(8) . . . . ? C226 C227 C228 C229 1.2(12) . . . . ? C232 N36 C229 N35 -178.9(7) . . . . ? C232 N36 C229 C228 2.9(11) . . . . ? C225 N35 C229 N36 178.7(7) . . . . ? Ag3 N35 C229 N36 -1.1(8) . . . . ? C225 N35 C229 C228 -3.1(10) . . . . ? Ag3 N35 C229 C228 177.0(6) . . . . ? C227 C228 C229 N36 178.3(7) . . . . ? C230 C228 C229 N36 -1.8(12) . . . . ? C227 C228 C229 N35 0.3(11) . . . . ? C230 C228 C229 N35 -179.8(7) . . . . ? C227 C228 C230 C231 179.7(9) . . . . ? C229 C228 C230 C231 -0.1(12) . . . . ? C228 C230 C231 C232 0.8(14) . . . . ? C229 N36 C232 C231 -2.1(12) . . . . ? C230 C231 C232 N36 0.3(14) . . . . ? O1A S1A N1A S2A -8.8(14) . . . . ? O2A S1A N1A S2A -147.8(10) . . . . ? C1A S1A N1A S2A 105.7(11) . . . . ? O3A S2A N1A S1A -53.2(13) . . . . ? O4A S2A N1A S1A 87.7(12) . . . . ? C2A S2A N1A S1A -162.8(10) . . . . ? O1A S1A C1A F3A 179.5(11) . . . . ? O2A S1A C1A F3A -55.2(12) . . . . ? N1A S1A C1A F3A 57.7(12) . . . . ? O1A S1A C1A F2A 59.4(12) . . . . ? O2A S1A C1A F2A -175.3(11) . . . . ? N1A S1A C1A F2A -62.3(12) . . . . ? O1A S1A C1A F1A -59.8(12) . . . . ? O2A S1A C1A F1A 65.5(12) . . . . ? N1A S1A C1A F1A 178.5(10) . . . . ? O3A S2A C2A F5A -57.6(13) . . . . ? O4A S2A C2A F5A -179.1(11) . . . . ? N1A S2A C2A F5A 60.6(12) . . . . ? O3A S2A C2A F4A 66.6(12) . . . . ? O4A S2A C2A F4A -54.9(13) . . . . ? N1A S2A C2A F4A -175.2(11) . . . . ? O3A S2A C2A F6A -177.3(10) . . . . ? O4A S2A C2A F6A 61.2(12) . . . . ? N1A S2A C2A F6A -59.1(12) . . . . ? O1L S1L N1L S2L 171(3) . . . . ? O2L S1L N1L S2L -71(3) . . . . ? C1L S1L N1L S2L 41(4) . . . . ? O3L S2L N1L S1L 30(4) . . . . ? O4L S2L N1L S1L 159(3) . . . . ? C2L S2L N1L S1L -92(3) . . . . ? O1L S1L C1L F3L -64(3) . . . . ? N1L S1L C1L F3L 64(3) . . . . ? O2L S1L C1L F3L 175(2) . . . . ? O1L S1L C1L F1L 177(2) . . . . ? N1L S1L C1L F1L -55(3) . . . . ? O2L S1L C1L F1L 56(3) . . . . ? O1L S1L C1L F2L 64(3) . . . . ? N1L S1L C1L F2L -169(3) . . . . ? O2L S1L C1L F2L -57(3) . . . . ? O3L S2L C2L F4L -66(3) . . . . ? O4L S2L C2L F4L 163(3) . . . . ? N1L S2L C2L F4L 57(3) . . . . ? O3L S2L C2L F5L 55(3) . . . . ? O4L S2L C2L F5L -76(3) . . . . ? N1L S2L C2L F5L 178(2) . . . . ? O3L S2L C2L F6L -177(2) . . . . ? O4L S2L C2L F6L 52(3) . . . . ? N1L S2L C2L F6L -54(3) . . . . ? O4M S2M N1M S1M 141(8) . . . . ? O3M S2M N1M S1M 16(9) . . . . ? C2M S2M N1M S1M -98(8) . . . . ? O1M S1M N1M S2M 41(8) . . . . ? O2M S1M N1M S2M -118(8) . . . . ? C1M S1M N1M S2M 143(8) . . . . ? O1M S1M C1M F1M 126(4) . . . . ? O2M S1M C1M F1M -85(4) . . . . ? N1M S1M C1M F1M 28(4) . . . . ? O1M S1M C1M F2M -102(4) . . . . ? O2M S1M C1M F2M 48(4) . . . . ? N1M S1M C1M F2M 160(4) . . . . ? O1M S1M C1M F3M 12(4) . . . . ? O2M S1M C1M F3M 162(4) . . . . ? N1M S1M C1M F3M -86(4) . . . . ? O4M S2M C2M F5M 141(5) . . . . ? O3M S2M C2M F5M -100(5) . . . . ? N1M S2M C2M F5M 23(5) . . . . ? O4M S2M C2M F4M 8(5) . . . . ? O3M S2M C2M F4M 127(5) . . . . ? N1M S2M C2M F4M -110(4) . . . . ? O4M S2M C2M F6M -101(5) . . . . ? O3M S2M C2M F6M 18(5) . . . . ? N1M S2M C2M F6M 141(4) . . . . ? O4B S2B N1B S1B -168.1(6) . . . . ? O3B S2B N1B S1B -31.3(8) . . . . ? C2B S2B N1B S1B 81.0(7) . . . . ? O2B S1B N1B S2B -118.8(6) . . . . ? O1B S1B N1B S2B 19.4(8) . . . . ? C1B S1B N1B S2B 132.2(7) . . . . ? O2B S1B C1B F2B -179.8(6) . . . . ? O1B S1B C1B F2B 56.4(7) . . . . ? N1B S1B C1B F2B -63.8(7) . . . . ? O2B S1B C1B F3B -55.7(7) . . . . ? O1B S1B C1B F3B -179.6(6) . . . . ? N1B S1B C1B F3B 60.2(7) . . . . ? O2B S1B C1B F1B 62.2(7) . . . . ? O1B S1B C1B F1B -61.6(7) . . . . ? N1B S1B C1B F1B 178.2(7) . . . . ? O4B S2B C2B F4B 62.1(7) . . . . ? O3B S2B C2B F4B -63.7(7) . . . . ? N1B S2B C2B F4B 175.0(6) . . . . ? O4B S2B C2B F5B -59.6(9) . . . . ? O3B S2B C2B F5B 174.6(8) . . . . ? N1B S2B C2B F5B 53.2(9) . . . . ? O4B S2B C2B F6B -176.5(7) . . . . ? O3B S2B C2B F6B 57.6(8) . . . . ? N1B S2B C2B F6B -63.7(8) . . . . ? O1C S1C N1C S2C -3(2) . . . . ? O2C S1C N1C S2C -139.6(12) . . . . ? C1C S1C N1C S2C 111.5(15) . . . . ? O3C S2C N1C S1C 114.9(13) . . . . ? O4C S2C N1C S1C -26.4(15) . . . . ? C2C S2C N1C S1C -134.7(13) . . . . ? O1C S1C C1C F1C 45.6(19) . . . . ? N1C S1C C1C F1C -83.4(18) . . . . ? O2C S1C C1C F1C 167.2(16) . . . . ? O1C S1C C1C F3C -84.7(18) . . . . ? N1C S1C C1C F3C 146.3(17) . . . . ? O2C S1C C1C F3C 37(2) . . . . ? O1C S1C C1C F2C 147.0(15) . . . . ? N1C S1C C1C F2C 18.0(19) . . . . ? O2C S1C C1C F2C -91.4(17) . . . . ? O3C S2C C2C F4C -66.1(15) . . . . ? O4C S2C C2C F4C 65.4(16) . . . . ? N1C S2C C2C F4C 177.5(14) . . . . ? O3C S2C C2C F5C 172.4(12) . . . . ? O4C S2C C2C F5C -56.2(15) . . . . ? N1C S2C C2C F5C 56.0(15) . . . . ? O3C S2C C2C F6C 57.0(15) . . . . ? O4C S2C C2C F6C -171.6(13) . . . . ? N1C S2C C2C F6C -59.5(15) . . . . ? O3I S2I N1I S1I 119(2) . . . . ? O4I S2I N1I S1I -21(3) . . . . ? C2I S2I N1I S1I -133.9(19) . . . . ? O2I S1I N1I S2I -60(3) . . . . ? O1I S1I N1I S2I 165(2) . . . . ? C1I S1I N1I S2I 56(2) . . . . ? O2I S1I C1I F2I 63(3) . . . . ? O1I S1I C1I F2I -169(2) . . . . ? N1I S1I C1I F2I -49(3) . . . . ? O2I S1I C1I F3I -164(2) . . . . ? O1I S1I C1I F3I -36(2) . . . . ? N1I S1I C1I F3I 84(2) . . . . ? O2I S1I C1I F1I -54(2) . . . . ? O1I S1I C1I F1I 74(2) . . . . ? N1I S1I C1I F1I -166(2) . . . . ? O3I S2I C2I F5I -178.3(18) . . . . ? O4I S2I C2I F5I -57(2) . . . . ? N1I S2I C2I F5I 65(2) . . . . ? O3I S2I C2I F6I 63.8(19) . . . . ? O4I S2I C2I F6I -175.3(17) . . . . ? N1I S2I C2I F6I -53(2) . . . . ? O3I S2I C2I F4I -50.0(19) . . . . ? O4I S2I C2I F4I 71(2) . . . . ? N1I S2I C2I F4I -166.8(17) . . . . ? O4D S2D N1D S1D 160.1(11) . . . . ? O3D S2D N1D S1D 23.3(16) . . . . ? C2D S2D N1D S1D -80.2(15) . . . . ? O2D S1D N1D S2D 7.7(16) . . . . ? O1D S1D N1D S2D -143.1(13) . . . . ? C1D S1D N1D S2D 116.3(15) . . . . ? O2D S1D C1D F3D 33(3) . . . . ? O1D S1D C1D F3D 174(3) . . . . ? N1D S1D C1D F3D -86(3) . . . . ? O2D S1D C1D F1D -157.5(16) . . . . ? O1D S1D C1D F1D -17(2) . . . . ? N1D S1D C1D F1D 84.2(18) . . . . ? O2D S1D C1D F2D -70.4(13) . . . . ? O1D S1D C1D F2D 70.5(14) . . . . ? N1D S1D C1D F2D 171.3(13) . . . . ? O4D S2D C2D F5D -47(2) . . . . ? O3D S2D C2D F5D 69.0(19) . . . . ? N1D S2D C2D F5D -169.9(17) . . . . ? O4D S2D C2D F6D 177.5(18) . . . . ? O3D S2D C2D F6D -67(2) . . . . ? N1D S2D C2D F6D 54(2) . . . . ? O4D S2D C2D F4D 69.1(13) . . . . ? O3D S2D C2D F4D -175.3(12) . . . . ? N1D S2D C2D F4D -54.3(14) . . . . ? O3J S2J N1J S1J 15(4) . . . . ? O4J S2J N1J S1J -103(3) . . . . ? C2J S2J N1J S1J 143(2) . . . . ? O1J S1J N1J S2J 85(4) . . . . ? O2J S1J N1J S2J 179(3) . . . . ? C1J S1J N1J S2J -80(3) . . . . ? F2H F2J C1J F1J -137(9) 2_757 . . . ? F2H F2J C1J F3J -10(10) 2_757 . . . ? F2H F2J C1J S1J 104(9) 2_757 . . . ? O1J S1J C1J F2J 3(4) . . . . ? O2J S1J C1J F2J -105(3) . . . . ? N1J S1J C1J F2J 170(3) . . . . ? O1J S1J C1J F1J -112(3) . . . . ? O2J S1J C1J F1J 140(3) . . . . ? N1J S1J C1J F1J 55(3) . . . . ? O1J S1J C1J F3J 123(3) . . . . ? O2J S1J C1J F3J 14(3) . . . . ? N1J S1J C1J F3J -71(3) . . . . ? O3J S2J C2J F5J -48(4) . . . . ? O4J S2J C2J F5J 63(4) . . . . ? N1J S2J C2J F5J 172(3) . . . . ? O3J S2J C2J F4J -177(3) . . . . ? O4J S2J C2J F4J -66(3) . . . . ? N1J S2J C2J F4J 42(3) . . . . ? O3J S2J C2J F6J 79(3) . . . . ? O4J S2J C2J F6J -170(3) . . . . ? N1J S2J C2J F6J -62(3) . . . . ? O3K S2K N1K S1K -119(4) . . . . ? O4K S2K N1K S1K 25(5) . . . . ? C2K S2K N1K S1K 130(3) . . . . ? O2K S1K N1K S2K -30(4) . . . . ? O1K S1K N1K S2K 120(3) . . . . ? C1K S1K N1K S2K -139(3) . . . . ? O2K S1K C1K F3K 81(3) . . . . ? O1K S1K C1K F3K -61(3) . . . . ? N1K S1K C1K F3K -165(3) . . . . ? O2K S1K C1K F1K -149(4) . . . . ? O1K S1K C1K F1K 69(4) . . . . ? N1K S1K C1K F1K -35(4) . . . . ? O2K S1K C1K F2K -40(4) . . . . ? O1K S1K C1K F2K 178(4) . . . . ? N1K S1K C1K F2K 74(3) . . . . ? C14Z F5K C2K F6K 5(6) 2_757 . . . ? C14Z F5K C2K F4K -114(5) 2_757 . . . ? C14Z F5K C2K S2K 125(4) 2_757 . . . ? O1E S1E N1E S2E -164.1(14) . . . . ? O2E S1E N1E S2E -38(2) . . . . ? C1E S1E N1E S2E 87.4(16) . . . . ? O4E S2E N1E S1E -137.0(16) . . . . ? O3E S2E N1E S1E 4.6(19) . . . . ? C2E S2E N1E S1E 112.4(16) . . . . ? O1E S1E C1E F3E -57(2) . . . . ? O2E S1E C1E F3E -171.8(18) . . . . ? N1E S1E C1E F3E 52(2) . . . . ? O1E S1E C1E F1E -174.8(16) . . . . ? O2E S1E C1E F1E 70.0(18) . . . . ? N1E S1E C1E F1E -66.3(19) . . . . ? O1E S1E C1E F2E 68.1(18) . . . . ? O2E S1E C1E F2E -47.1(18) . . . . ? N1E S1E C1E F2E 176.5(15) . . . . ? O4E S2E C2E F4E -51.4(19) . . . . ? O3E S2E C2E F4E 174.6(15) . . . . ? N1E S2E C2E F4E 56.4(17) . . . . ? O4E S2E C2E F5E 68.8(17) . . . . ? O3E S2E C2E F5E -65.3(16) . . . . ? N1E S2E C2E F5E 176.6(15) . . . . ? O4E S2E C2E F6E -174.0(15) . . . . ? O3E S2E C2E F6E 51.9(16) . . . . ? N1E S2E C2E F6E -66.2(15) . . . . ? O4G S2G N1G S1G 148(2) . . . . ? O3G S2G N1G S1G -13(3) . . . . ? C2G S2G N1G S1G -113(2) . . . . ? O2G S1G N1G S2G 151(2) . . . . ? O1G S1G N1G S2G 34(3) . . . . ? C1G S1G N1G S2G -77(2) . . . . ? O2G S1G C1G F1G 143(2) . . . . ? O1G S1G C1G F1G -100(3) . . . . ? N1G S1G C1G F1G 12(3) . . . . ? O2G S1G C1G F2G -102(4) . . . . ? O1G S1G C1G F2G 15(4) . . . . ? N1G S1G C1G F2G 127(4) . . . . ? O2G S1G C1G F3G 39(3) . . . . ? O1G S1G C1G F3G 156(2) . . . . ? N1G S1G C1G F3G -92(2) . . . . ? O4G S2G C2G F4G -169(3) . . . . ? O3G S2G C2G F4G -55(3) . . . . ? N1G S2G C2G F4G 69(3) . . . . ? O4G S2G C2G F5G -34(3) . . . . ? O3G S2G C2G F5G 80(3) . . . . ? N1G S2G C2G F5G -156(2) . . . . ? O4G S2G C2G F6G 62(3) . . . . ? O3G S2G C2G F6G 176(2) . . . . ? N1G S2G C2G F6G -60(2) . . . . ? O3F S2F N1F S1F -155(2) . . . . ? O4F S2F N1F S1F -14(4) . . . . ? C2F S2F N1F S1F 85(3) . . . . ? O2F S1F N1F S2F 14(4) . . . . ? O1F S1F N1F S2F -139(3) . . . . ? C1F S1F N1F S2F 107(3) . . . . ? O2F S1F C1F F1F -168(2) . . . . ? O1F S1F C1F F1F -61(2) . . . . ? N1F S1F C1F F1F 61(2) . . . . ? O2F S1F C1F F2F 66(2) . . . . ? O1F S1F C1F F2F 173(2) . . . . ? N1F S1F C1F F2F -65(2) . . . . ? O2F S1F C1F F3F -53(2) . . . . ? O1F S1F C1F F3F 54(2) . . . . ? N1F S1F C1F F3F 176(2) . . . . ? O3F S2F C2F F4F -175(2) . . . . ? N1F S2F C2F F4F -52(3) . . . . ? O4F S2F C2F F4F 75(2) . . . . ? O3F S2F C2F F6F 42(2) . . . . ? N1F S2F C2F F6F 165(2) . . . . ? O4F S2F C2F F6F -68(2) . . . . ? O3F S2F C2F F5F -70(2) . . . . ? N1F S2F C2F F5F 53(2) . . . . ? O4F S2F C2F F5F -180(2) . . . . ? O1H S1H N1H S2H 51(3) . . . . ? O2H S1H N1H S2H 172(2) . . . . ? C1H S1H N1H S2H -79(3) . . . . ? O4H S2H N1H S1H 127(3) . . . . ? O3H S2H N1H S1H -81(3) . . . . ? C2H S2H N1H S1H 25(4) . . . . ? F2J F2H C1H F3H 171(6) 2_757 . . . ? F2J F2H C1H F1H 53(7) 2_757 . . . ? F2J F2H C1H S1H -69(7) 2_757 . . . ? O1H S1H C1H F3H 173(3) . . . . ? O2H S1H C1H F3H 54(3) . . . . ? N1H S1H C1H F3H -54(4) . . . . ? O1H S1H C1H F1H -49(4) . . . . ? O2H S1H C1H F1H -168(3) . . . . ? N1H S1H C1H F1H 84(3) . . . . ? O1H S1H C1H F2H 58(3) . . . . ? O2H S1H C1H F2H -61(3) . . . . ? N1H S1H C1H F2H -170(2) . . . . ? O4H S2H C2H F5H 170(4) . . . . ? O3H S2H C2H F5H 40(4) . . . . ? N1H S2H C2H F5H -67(4) . . . . ? O4H S2H C2H F6H -42(4) . . . . ? O3H S2H C2H F6H -172(4) . . . . ? N1H S2H C2H F6H 81(4) . . . . ? O4H S2H C2H F4H 66(3) . . . . ? O3H S2H C2H F4H -63(3) . . . . ? N1H S2H C2H F4H -170(3) . . . . ? N7Z C13Z C14Z F5K 43(21) . . . 2_757 ? C55S O2S C56S C57S 50(9) . . . . ? C56S O2S C55S C54S 147(8) . . . . ? C57X C56X O2X C55X 117(7) . . . . ? C56X O2X C55X C54X 156(3) . . . . ? C53S C52S O1S C51S -167(3) . . . . ? C50S C51S O1S C52S -67(4) . . . . ? _refine_diff_density_max 1.586 _refine_diff_density_min -0.862 _refine_diff_density_rms 0.145 _shelx_res_file ; TITL cut08 in P-1 ctm426b_sq.res created by SHELXL-2018/3 at 17:04:32 on 27-Mar-2020 CELL 0.68890 21.6420 24.0386 25.2054 80.592 81.819 79.012 ZERR 2.00 0.0003 0.0004 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N O F S AG I DISP $C 0.00315 0.00158 10.63663 DISP $H -0.00002 0.00000 0.66583 DISP $N 0.00614 0.00319 18.02576 DISP $O 0.01061 0.00581 29.59539 DISP $F 0.01683 0.00993 46.72991 DISP $S 0.12025 0.11793 478.96261 DISP $Ag -0.95145 1.05904 4312.27654 DISP $I -0.48672 1.74231 7013.74912 UNIT 446 357 97 51 72 24 16 4 MERG 2 ABIN DFIX 1.646 0.03 S1G N1G DFIX 1.828 0.03 S1G C1G DFIX 1.429 0.03 S1G O1G DFIX 1.429 0.03 S1G O2G DFIX 1.321 0.03 C1G F1G DFIX 1.321 0.03 C1G F2G DFIX 1.321 0.03 C1G F3G DFIX 1.646 0.03 N1G S2G DFIX 1.429 0.03 S2G o4G DFIX 1.429 0.03 S2G O3G DFIX 1.828 0.03 S2G C2G DFIX 1.321 0.03 C2G F4G DFIX 1.321 0.03 C2G F5G DFIX 1.321 0.03 C2G F6G DANG 2.493 0.06 O2G O1G DANG 2.596 0.06 O2G C1G DANG 2.483 0.06 O2G N1G DANG 2.596 0.06 O1G C1G DANG 2.483 0.06 O1G N1G DANG 2.850 0.06 C1G N1G DANG 2.607 0.06 S1G F1G DANG 2.607 0.06 S1G F2G DANG 2.607 0.06 S1G F3G DANG 2.140 0.03 F1G F2G DANG 2.140 0.06 F1G F3G DANG 2.139 0.06 F2G f3G DANG 2.926 0.06 S1G S2G DANG 2.480 0.06 N1G O3G DANG 2.480 0.06 N1G O4G DANG 2.866 0.06 N1G C2G DANG 2.490 0.06 O3G O4G DANG 2.595 0.06 O3G C2G DANG 2.595 0.06 O4G C2G DANG 2.607 0.06 S2G F4G DANG 2.608 0.06 S2G F5G DANG 2.608 0.06 S2G F6G DANG 2.139 0.06 F4G F5G DANG 2.139 0.06 F4G F6G DANG 2.140 0.06 F5G F6G DFIX 1.646 0.03 S1I N1I DFIX 1.828 0.03 S1I C1I DFIX 1.429 0.03 S1I O1I DFIX 1.429 0.03 S1I O2I DFIX 1.321 0.03 C1I F1I DFIX 1.321 0.03 C1I F2I DFIX 1.321 0.03 C1I F3I DFIX 1.646 0.03 N1I S2I DFIX 1.429 0.03 S2I o4I DFIX 1.429 0.03 S2I O3I DFIX 1.828 0.03 S2I C2I DFIX 1.321 0.03 C2I F4I DFIX 1.321 0.03 C2I F5I DFIX 1.321 0.03 C2I F6I DANG 2.493 0.06 O2I O1I DANG 2.596 0.06 O2I C1I DANG 2.483 0.06 O2I N1I DANG 2.596 0.06 O1I C1I DANG 2.483 0.06 O1I N1I DANG 2.850 0.06 C1I N1I DANG 2.607 0.06 S1I F1I DANG 2.607 0.06 S1I F2I DANG 2.607 0.06 S1I F3I DANG 2.140 0.06 F1I F2I DANG 2.140 0.06 F1I F3I DANG 2.139 0.06 F2I f3I DANG 2.926 0.06 S1I S2I DANG 2.480 0.06 N1I O3I DANG 2.480 0.06 N1I O4I DANG 2.866 0.06 N1I C2I DANG 2.490 0.06 O3I O4I DANG 2.595 0.06 O3I C2I DANG 2.595 0.06 O4I C2I DANG 2.607 0.06 S2I F4I DANG 2.608 0.06 S2I F5I DANG 2.608 0.06 S2I F6I DANG 2.139 0.06 F4I F5I DANG 2.139 0.06 F4I F6I DANG 2.140 0.06 F5I F6I DFIX 1.646 0.03 S1E N1E DFIX 1.828 0.03 S1E C1E DFIX 1.429 0.03 S1E O1E DFIX 1.429 0.03 S1E O2E DFIX 1.321 0.03 C1E F1E DFIX 1.321 0.03 C1E F2E DFIX 1.321 0.03 C1E F3E DFIX 1.646 0.03 N1E S2E DFIX 1.429 0.03 S2E o4E DFIX 1.429 0.03 S2E O3E DFIX 1.828 0.03 S2E C2E DFIX 1.321 0.03 C2E F4E DFIX 1.321 0.03 C2E F5E DFIX 1.321 0.03 C2E F6E DANG 2.493 0.06 O2E O1E DANG 2.596 0.06 O2E C1E DANG 2.483 0.06 O2E N1E DANG 2.596 0.06 O1E C1E DANG 2.483 0.06 O1E N1E DANG 2.850 0.06 C1E N1E DANG 2.607 0.06 S1E F1E DANG 2.607 0.06 S1E F2E DANG 2.607 0.06 S1E F3E DANG 2.140 0.06 F1E F2E DANG 2.140 0.06 F1E F3E DANG 2.139 0.06 F2E f3E DANG 2.926 0.06 S1E S2E DANG 2.480 0.06 N1E O3E DANG 2.480 0.06 N1E O4E DANG 2.866 0.06 N1E C2E DANG 2.490 0.06 O3E O4E DANG 2.595 0.06 O3E C2E DANG 2.595 0.06 O4E C2E DANG 2.607 0.06 S2E F4E DANG 2.608 0.06 S2E F5E DANG 2.608 0.06 S2E F6E DANG 2.139 0.06 F4E F5E DANG 2.139 0.06 F4E F6E DANG 2.140 0.06 F5E F6E DFIX 1.646 0.03 S1J N1J DFIX 1.828 0.03 S1J C1J DFIX 1.429 0.03 S1J O1J DFIX 1.429 0.03 S1J O2J DFIX 1.321 0.03 C1J F1J DFIX 1.321 0.03 C1J F2J DFIX 1.321 0.03 C1J F3J DFIX 1.646 0.03 N1J S2J DFIX 1.429 0.03 S2J o4J DFIX 1.429 0.03 S2J O3J DFIX 1.828 0.03 S2J C2J DFIX 1.321 0.03 C2J F4J DFIX 1.321 0.03 C2J F5J DFIX 1.321 0.03 C2J F6J DANG 2.493 0.06 O2J O1J DANG 2.596 0.06 O2J C1J DANG 2.483 0.06 O2J N1J DANG 2.596 0.06 O1J C1J DANG 2.483 0.06 O1J N1J DANG 2.850 0.06 C1J N1J DANG 2.607 0.06 S1J F1J DANG 2.607 0.06 S1J F2J DANG 2.607 0.06 S1J F3J DANG 2.140 0.06 F1J F2J DANG 2.140 0.06 F1J F3J DANG 2.139 0.06 F2J f3J DANG 2.926 0.06 S1J S2J DANG 2.480 0.06 N1J O3J DANG 2.480 0.06 N1J O4J DANG 2.866 0.06 N1J C2J DANG 2.490 0.06 O3J O4J DANG 2.595 0.06 O3J C2J DANG 2.595 0.06 O4J C2J DANG 2.607 0.06 S2J F4J DANG 2.608 0.06 S2J F5J DANG 2.608 0.06 S2J F6J DANG 2.139 0.06 F4J F5J DANG 2.139 0.06 F4J F6J DANG 2.140 0.06 F5J F6J DFIX 1.646 0.03 S1F N1F DFIX 1.828 0.03 S1F C1F DFIX 1.429 0.03 S1F O1F DFIX 1.429 0.03 S1F O2F DFIX 1.321 0.03 C1F F1F DFIX 1.321 0.03 C1F F2F DFIX 1.321 0.03 C1F F3F DFIX 1.646 0.03 N1F S2F DFIX 1.429 0.03 S2F o4F DFIX 1.429 0.03 S2F O3F DFIX 1.828 0.03 S2F C2F DFIX 1.321 0.03 C2F F4F DFIX 1.321 0.03 C2F F5F DFIX 1.321 0.03 C2F F6F DANG 2.493 0.06 O2F O1F DANG 2.596 0.06 O2F C1F DANG 2.483 0.06 O2F N1F DANG 2.596 0.06 O1F C1F DANG 2.483 0.06 O1F N1F DANG 2.850 0.06 C1F N1F DANG 2.607 0.06 S1F F1F DANG 2.607 0.06 S1F F2F DANG 2.607 0.06 S1F F3F DANG 2.140 0.06 F1F F2F DANG 2.140 0.06 F1F F3F DANG 2.139 0.06 F2F f3F DANG 2.926 0.06 S1F S2F DANG 2.480 0.06 N1F O3F DANG 2.480 0.06 N1F O4F DANG 2.866 0.06 N1F C2F DANG 2.490 0.06 O3F O4F DANG 2.595 0.06 O3F C2F DANG 2.595 0.06 O4F C2F DANG 2.607 0.06 S2F F4F DANG 2.608 0.06 S2F F5F DANG 2.608 0.06 S2F F6F DANG 2.139 0.06 F4F F5F DANG 2.139 0.06 F4F F6F DANG 2.140 0.06 F5F F6F DFIX 1.646 0.013 S1A N1A DFIX 1.828 0.010 S1A C1A DFIX 1.429 0.013 S1A O1A DFIX 1.429 0.013 S1A O2A DFIX 1.321 0.020 C1a F1a DFIX 1.321 0.020 C1a F2a DFIX 1.321 0.020 C1a F3a DFIX 1.646 0.013 N1A S2A DFIX 1.429 0.013 S2A o4A DFIX 1.429 0.013 S2A O3a DFIX 1.828 0.010 S2A C2a DFIX 1.321 0.020 C2a F4a DFIX 1.321 0.020 C2a F5a DFIX 1.321 0.020 C2a F6a DANG 2.493 O2a O1a DANG 2.596 O2a C1a DANG 2.483 O2a N1A DANG 2.596 O1a C1a DANG 2.483 O1a N1A DANG 2.850 C1a N1A DANG 2.607 S1A F1a DANG 2.607 S1A F2a DANG 2.607 S1A F3a DANG 2.140 F1a F2a DANG 2.140 F1a F3a DANG 2.139 F2a f3a DANG 2.926 S1A S2A DANG 2.480 N1A O3a DANG 2.480 N1A O4a DANG 2.866 N1A C2a DANG 2.490 O3a O4a DANG 2.595 O3a C2a DANG 2.595 O4a C2a DANG 2.607 S2A F4a DANG 2.608 S2A F5a DANG 2.608 S2A F6a DANG 2.139 F4a F5a DANG 2.139 F4a F6a DANG 2.140 F5a F6a DFIX 1.646 0.03 S1H N1H DFIX 1.828 0.03 S1H C1H DFIX 1.429 0.03 S1H O1H DFIX 1.429 0.03 S1H O2H DFIX 1.321 0.03 C1H F1H DFIX 1.321 0.03 C1H F2H DFIX 1.321 0.03 C1H F3H DFIX 1.646 0.03 N1H S2H DFIX 1.429 0.03 S2H o4H DFIX 1.429 0.03 S2H O3H DFIX 1.828 0.03 S2H C2H DFIX 1.321 0.03 C2H F4H DFIX 1.321 0.03 C2H F5H DFIX 1.321 0.03 C2H F6H DANG 2.493 0.06 O2H O1H DANG 2.596 0.06 O2H C1H DANG 2.483 0.06 O2H N1H DANG 2.596 0.06 O1H C1H DANG 2.483 0.06 O1H N1H DANG 2.850 0.06 C1H N1H DANG 2.607 0.06 S1H F1H DANG 2.607 0.06 S1H F2H DANG 2.607 0.06 S1H F3H DANG 2.140 0.06 F1H F2H DANG 2.140 0.06 F1H F3H DANG 2.139 0.06 F2H f3H DANG 2.926 0.06 S1H S2H DANG 2.480 0.06 N1H O3H DANG 2.480 0.06 N1H O4H DANG 2.866 0.06 N1H C2H DANG 2.490 0.06 O3H O4H DANG 2.595 0.06 O3H C2H DANG 2.595 0.06 O4H C2H DANG 2.607 0.06 S2H F4H DANG 2.608 0.06 S2H F5H DANG 2.608 0.06 S2H F6H DANG 2.139 0.06 F4H F5H DANG 2.139 0.06 F4H F6H DFIX 1.646 0.03 S1K N1K DFIX 1.828 0.03 S1K C1K DFIX 1.429 0.03 S1K O1K DFIX 1.429 0.03 S1K O2K DFIX 1.321 0.03 C1K F1K DFIX 1.321 0.03 C1K F2K DFIX 1.321 0.03 C1K F3K DFIX 1.646 0.03 N1K S2K DFIX 1.429 0.03 S2K o4K DFIX 1.429 0.03 S2K O3K DFIX 1.828 0.03 S2K C2K DFIX 1.321 0.03 C2K F4K DFIX 1.321 0.03 C2K F5K DFIX 1.321 0.03 C2K F6K DANG 2.493 0.06 O2K O1K DANG 2.596 0.06 O2K C1K DANG 2.483 0.06 O2K N1K DANG 2.596 0.06 O1K C1K DANG 2.483 0.06 O1K N1K DANG 2.850 0.06 C1K N1K DANG 2.607 0.06 S1K F1K DANG 2.607 0.06 S1K F2K DANG 2.607 0.06 S1K F3K DANG 2.140 0.06 F1K F2K DANG 2.140 0.06 F1K F3K DANG 2.139 0.06 F2K f3K DANG 2.926 0.06 S1K S2K DANG 2.480 0.06 N1K O3K DANG 2.480 0.06 N1K O4K DANG 2.866 0.06 N1K C2K DANG 2.490 0.06 O3K O4K DANG 2.595 0.06 O3K C2K DANG 2.595 0.06 O4K C2K DANG 2.607 0.06 S2K F4K DANG 2.608 0.06 S2K F5K DANG 2.608 0.06 S2K F6K DANG 2.139 0.06 F4K F5K DANG 2.139 0.06 F4K F6K DANG 2.140 0.06 F5K F6K DANG 2.140 0.06 F5H F6H DFIX 1.646 0.03 S1L N1L DFIX 1.828 0.03 S1L C1L DFIX 1.429 0.03 S1L O1L DFIX 1.429 0.03 S1L O2L DFIX 1.321 0.03 C1L F1L DFIX 1.321 0.03 C1L F2L DFIX 1.321 0.03 C1L F3L DFIX 1.646 0.03 N1L S2L DFIX 1.429 0.03 S2L o4L DFIX 1.429 0.03 S2L O3L DFIX 1.828 0.03 S2L C2L DFIX 1.321 0.03 C2L F4L DFIX 1.321 0.03 C2L F5L DFIX 1.321 0.03 C2L F6L DANG 2.493 0.06 O2L O1L DANG 2.596 0.06 O2L C1L DANG 2.483 0.06 O2L N1L DANG 2.596 0.06 O1L C1L DANG 2.483 0.06 O1L N1L DANG 2.850 0.06 C1L N1L DANG 2.607 0.06 S1L F1L DANG 2.607 0.06 S1L F2L DANG 2.607 0.06 S1L F3L DANG 2.140 0.06 F1L F2L DANG 2.140 0.06 F1L F3L DANG 2.139 0.06 F2L f3L DANG 2.926 0.06 S1L S2L DANG 2.480 0.06 N1L O3L DANG 2.480 0.06 N1L O4L DANG 2.866 0.06 N1L C2L DANG 2.490 0.06 O3L O4L DANG 2.595 0.06 O3L C2L DANG 2.595 0.06 O4L C2L DANG 2.607 0.06 S2L F4L DANG 2.608 0.06 S2L F5L DANG 2.608 0.06 S2L F6L DANG 2.139 0.06 F4L F5L DANG 2.139 0.06 F4L F6L DANG 2.140 0.06 F5L F6L DFIX 1.646 0.03 S1M N1M DFIX 1.828 0.03 S1M C1M DFIX 1.429 0.03 S1M O1M DFIX 1.429 0.03 S1M O2M DFIX 1.321 0.03 C1M F1M DFIX 1.321 0.03 C1M F2M DFIX 1.321 0.03 C1M F3M DFIX 1.646 0.03 N1M S2M DFIX 1.429 0.03 S2M o4M DFIX 1.429 0.03 S2M O3M DFIX 1.828 0.03 S2M C2M DFIX 1.321 0.03 C2M F4M DFIX 1.321 0.03 C2M F5M DFIX 1.321 0.03 C2M F6M DANG 2.493 0.06 O2M O1M DANG 2.596 0.06 O2M C1M DANG 2.483 0.06 O2M N1M DANG 2.596 0.06 O1M C1M DANG 2.483 0.06 O1M N1M DANG 2.850 0.06 C1M N1M DANG 2.607 0.06 S1M F1M DANG 2.607 0.06 S1M F2M DANG 2.607 0.06 S1M F3M DANG 2.140 0.06 F1M F2M DANG 2.140 0.06 F1M F3M DANG 2.139 0.06 F2M f3M DANG 2.926 0.06 S1M S2M DANG 2.480 0.06 N1M O3M DANG 2.480 0.06 N1M O4M DANG 2.866 0.06 N1M C2M DANG 2.490 0.06 O3M O4M DANG 2.595 0.06 O3M C2M DANG 2.595 0.06 O4M C2M DANG 2.607 0.06 S2M F4M DANG 2.608 0.06 S2M F5M DANG 2.608 0.06 S2M F6M DANG 2.139 0.06 F4M F5M DANG 2.139 0.06 F4M F6M DANG 2.140 0.06 F5M F6M DFIX 1.415 0.032 O1S C52S DFIX 1.415 0.032 O1S C51S DFIX 1.473 0.048 C51S C50S DFIX 1.473 0.048 C52S C53S DANG 2.414 C51S C52S DANG 2.364 O1S C50S DANG 2.384 O1S C53S DFIX 1.415 0.032 O2s C56s DFIX 1.415 0.032 O2s C55s DFIX 1.473 0.048 C55s C54s DFIX 1.473 0.048 C56s C57s DANG 2.414 C55s C56s DANG 2.364 O2s C54s DANG 2.384 O2s C57s DFIX 1.415 0.032 O2x C56x DFIX 1.415 0.032 O2x C55x DFIX 1.473 0.048 C55x C54x DFIX 1.473 0.048 C56x C57x DANG 2.414 C55x C56x DANG 2.364 O2x C54x DANG 2.384 O2x C57x SIMU $C $N $S $F $O RIGU $C $N $S $F $O SIMU 0.01 0.02 s1e > c2g SIMU 0.01 0.02 s1f > c2h SIMU 0.005 0.01 o2s > c54s DFIX 1.16 N7s c13s DFIX 1.45 c13s c14s DFIX 2.61 N7s c14s DFIX 1.16 N7x c13x DFIX 1.45 c13x c14x DFIX 2.61 N7x c14x DFIX 1.16 N7z c13z DFIX 1.45 c13z c14z DFIX 2.61 N7z c14z SIMU 0.005 0.01 n7x > c14z SIMU 0.01 0.02 s1c > c2i SIMU 0.01 0.02 s1d > c2j SIMU 0.01 0.02 o2s > c54x SUMP 1.0000 0.0001 1.0 5 1.0 7 1.0 16 SUMP 1.0000 0.0001 1.0 6 1.0 20 1.0 21 SUMP 1.0000 0.0001 1.0 4 1.0 19 1.0 22 SIMU 0.01 0.02 s1a > c2m ISOR 0.02 n6s c11s c12s n3s c5s c6s n4s c7s c8s FMAP 2 PLAN 10 BOND $H ACTA conf temp -173 size 0.08 0.06 0.06 l.s. 24 WGHT 0.125500 FVAR 0.04865 0.65569 0.64393 0.64050 0.19553 0.38692 0.58309 FVAR 0.29517 0.50000 0.50000 0.24675 0.50000 0.61254 0.87033 FVAR 0.32880 0.22134 0.32453 0.68652 0.26470 0.28253 0.33055 FVAR 0.09476 AG1 7 0.556230 0.243978 0.806571 11.00000 0.05831 0.06086 = 0.06993 -0.00247 -0.00301 0.01116 AG2 7 0.417134 0.243440 0.811341 11.00000 0.05770 0.06899 = 0.06685 -0.00484 0.00520 0.00662 AG3 7 0.538108 0.330547 0.882588 11.00000 0.05751 0.07131 = 0.07315 -0.00616 -0.00588 0.00731 AG4 7 0.561111 0.330568 0.708036 11.00000 0.05258 0.05971 = 0.06919 -0.00616 -0.00499 0.00807 AG5 7 0.042092 0.829172 0.737085 11.00000 0.05076 0.06342 = 0.06459 -0.00505 -0.00696 0.00980 AG6 7 0.179785 0.826632 0.735579 11.00000 0.05449 0.06774 = 0.05942 -0.00660 -0.00776 0.00428 AG7 7 0.031646 0.745462 0.838842 11.00000 0.04965 0.07197 = 0.06731 -0.00449 -0.01102 0.00017 AG8 7 0.062386 0.741671 0.662696 11.00000 0.04686 0.06814 = 0.06054 -0.00557 -0.00159 0.00796 I1 8 0.465481 0.348110 0.793065 11.00000 0.05414 0.06233 = 0.06560 -0.00574 -0.00415 0.00859 I2 8 0.130141 0.724835 0.753317 11.00000 0.04926 0.06532 = 0.06555 -0.00434 -0.00754 0.00664 N1 3 0.555904 0.174937 0.748477 11.00000 0.05597 0.05983 = 0.07629 -0.00588 0.00127 0.01239 N2 3 0.453036 0.210549 0.726399 11.00000 0.05527 0.05787 = 0.06861 -0.00523 0.00402 -0.00113 N3 3 0.335658 0.274669 0.750932 11.00000 0.05446 0.05852 = 0.07421 -0.00411 0.00414 0.00591 N4 3 -0.033493 0.572336 0.844508 11.00000 0.04439 0.07990 = 0.08997 -0.02113 0.00092 0.00407 N5 3 -0.064463 0.719197 0.853418 11.00000 0.04657 0.07397 = 0.06097 -0.00840 -0.01078 0.00299 N6 3 -0.092288 0.812807 0.868668 11.00000 0.06211 0.08467 = 0.06665 -0.01485 -0.00717 0.00860 N7 3 0.666723 0.252149 0.792295 11.00000 0.05507 0.06486 = 0.06896 -0.00736 -0.00750 0.01389 N8 3 0.656575 0.340367 0.737488 11.00000 0.04535 0.06918 = 0.07951 -0.01320 -0.00649 0.01039 N9 3 0.583910 0.426655 0.673400 11.00000 0.05236 0.06113 = 0.06404 -0.00203 0.00093 0.00741 N10 3 0.240265 0.723959 0.531611 11.00000 0.05149 0.06848 = 0.06606 0.00083 -0.00133 0.00859 N11 3 0.082332 0.783946 0.576903 11.00000 0.05028 0.05721 = 0.06746 -0.00502 -0.00190 0.00560 N12 3 -0.021831 0.823354 0.596022 11.00000 0.04918 0.07960 = 0.07104 -0.01348 -0.00360 0.00551 N13 3 0.548323 0.183744 0.893122 11.00000 0.07547 0.06911 = 0.06386 -0.00092 -0.00682 0.00936 N14 3 0.493136 0.257196 0.938199 11.00000 0.05593 0.07241 = 0.06072 0.00196 -0.01018 0.00528 N15 3 0.455146 0.372104 0.944840 11.00000 0.05191 0.07469 = 0.06132 -0.00716 -0.01518 0.01246 N16 3 0.274605 0.787643 0.892222 11.00000 0.06263 0.07339 = 0.07765 -0.02259 -0.01596 0.01274 N17 3 0.193330 0.884279 0.794412 11.00000 0.05756 0.07704 = 0.07174 -0.01645 -0.00291 0.00663 N18 3 0.146154 0.952492 0.730652 11.00000 0.08012 0.07684 = 0.09013 -0.00363 -0.01078 0.00295 N19 3 0.025819 0.889650 0.807928 11.00000 0.05613 0.07531 = 0.07437 -0.01439 -0.01166 0.01294 N20 3 0.064451 0.819096 0.873574 11.00000 0.04457 0.07724 = 0.06886 -0.01580 -0.01012 0.01012 N21 3 0.094952 0.703129 0.912372 11.00000 0.05130 0.08129 = 0.06374 -0.00826 -0.01027 0.01140 N22 3 0.271002 0.287693 0.964333 11.00000 0.07239 0.07135 = 0.07541 0.00343 -0.00741 0.00281 N23 3 0.380538 0.192122 0.890432 11.00000 0.05685 0.08282 = 0.07838 -0.00228 -0.00546 0.00061 N24 3 0.441993 0.121595 0.844355 11.00000 0.05910 0.08336 = 0.09260 0.00176 0.01064 0.00286 N25 3 -0.064080 0.819052 0.730041 11.00000 0.05289 0.06007 = 0.05561 0.00023 -0.00720 0.01195 N26 3 -0.038907 0.727329 0.705220 11.00000 0.04640 0.06879 = 0.06142 -0.01198 -0.01087 0.01263 N27 3 0.050132 0.643122 0.663014 11.00000 0.04432 0.07534 = 0.07358 -0.01679 -0.00461 0.00163 N28 3 0.427982 0.354442 0.575440 11.00000 0.05957 0.06008 = 0.06683 -0.00497 0.00766 0.01061 N29 3 0.565440 0.286151 0.634684 11.00000 0.05497 0.05276 = 0.06553 0.00146 0.00015 0.00732 N30 3 0.661819 0.244016 0.663452 11.00000 0.05891 0.06336 = 0.07252 0.00347 -0.00116 0.00424 N31 3 0.064371 0.894832 0.657622 11.00000 0.05532 0.06671 = 0.06435 -0.00557 -0.00861 0.01143 N32 3 0.171611 0.859762 0.643840 11.00000 0.05381 0.05820 = 0.06159 -0.00575 -0.00396 0.00646 N33 3 0.280333 0.796519 0.683189 11.00000 0.04862 0.06970 = 0.06996 -0.01108 -0.00539 0.00511 N34 3 0.620482 0.493645 0.826303 11.00000 0.05080 0.08221 = 0.07321 -0.01729 -0.00573 0.01273 N35 3 0.636680 0.349199 0.880543 11.00000 0.05642 0.08310 = 0.06306 -0.01691 -0.01758 0.01193 N36 3 0.648687 0.260998 0.931217 11.00000 0.07552 0.08501 = 0.07665 -0.02369 -0.01977 0.02274 C1 1 0.610120 0.140628 0.738179 11.00000 0.05905 0.05457 = 0.07916 -0.00050 0.00362 0.00430 AFIX 43 H1 2 0.642018 0.138953 0.760958 11.00000 -1.20000 AFIX 0 C2 1 0.625068 0.105835 0.695871 11.00000 0.06448 0.06359 = 0.07292 0.00171 0.00582 0.01595 AFIX 43 H2 2 0.664488 0.080663 0.691954 11.00000 -1.20000 AFIX 0 C3 1 0.581378 0.109812 0.661536 11.00000 0.07325 0.06325 = 0.07377 -0.00952 0.00723 0.01042 AFIX 43 H3 2 0.589988 0.088218 0.632146 11.00000 -1.20000 AFIX 0 C4 1 0.522871 0.146435 0.669932 11.00000 0.06524 0.05799 = 0.06865 -0.00104 0.00088 0.00908 C5 1 0.509732 0.175880 0.715006 11.00000 0.05792 0.05475 = 0.05996 0.00050 0.00890 -0.00045 C6 1 0.474489 0.153926 0.635476 11.00000 0.07590 0.07154 = 0.06985 -0.01372 0.00129 0.00395 AFIX 43 H6 2 0.481217 0.135443 0.604077 11.00000 -1.20000 AFIX 0 C7 1 0.418251 0.188141 0.648361 11.00000 0.07145 0.07652 = 0.07385 -0.00964 -0.01128 0.01176 AFIX 43 H7 2 0.385112 0.192883 0.626166 11.00000 -1.20000 AFIX 0 C8 1 0.408861 0.216232 0.693737 11.00000 0.06037 0.06602 = 0.06159 -0.00429 -0.00135 0.00337 C9 1 0.348489 0.254068 0.707163 11.00000 0.05858 0.05732 = 0.07734 0.00086 -0.00030 0.00168 AFIX 43 H9 2 0.318223 0.263202 0.681855 11.00000 -1.20000 AFIX 0 C10 1 0.277703 0.314370 0.761792 11.00000 0.05350 0.06405 = 0.07412 -0.00645 -0.00450 0.00523 C11 1 0.224575 0.319081 0.735843 11.00000 0.05952 0.08132 = 0.08097 -0.02248 -0.00341 -0.00286 AFIX 43 H11 2 0.223859 0.294727 0.709889 11.00000 -1.20000 AFIX 0 C12 1 0.171395 0.360620 0.748484 11.00000 0.05694 0.07712 = 0.09143 -0.01809 -0.00868 0.00685 C13 1 0.172526 0.395650 0.786906 11.00000 0.05121 0.06678 = 0.07320 -0.00892 -0.00090 0.00380 C14 1 0.225447 0.388974 0.811972 11.00000 0.06084 0.09067 = 0.09207 -0.03031 -0.00856 0.01459 AFIX 43 H14 2 0.226202 0.413074 0.838139 11.00000 -1.20000 AFIX 0 C15 1 0.277932 0.348729 0.800964 11.00000 0.05674 0.08299 = 0.08381 -0.01726 -0.01121 0.01215 AFIX 43 H15 2 0.313896 0.344442 0.819871 11.00000 -1.20000 AFIX 0 C16 1 0.113509 0.364802 0.720773 11.00000 0.06949 0.14173 = 0.16581 -0.07769 -0.03735 0.02630 AFIX 137 H16A 2 0.102197 0.403873 0.702315 11.00000 -1.50000 H16B 2 0.078311 0.355340 0.747673 11.00000 -1.50000 H16C 2 0.122163 0.337929 0.694206 11.00000 -1.50000 AFIX 0 C17 1 0.116865 0.441796 0.800582 11.00000 0.04899 0.07931 = 0.06987 -0.01494 -0.00251 0.00483 C18 1 0.070325 0.429878 0.843774 11.00000 0.06370 0.07565 = 0.08086 -0.01787 0.00391 0.00056 C19 1 0.021767 0.474668 0.855618 11.00000 0.06440 0.07669 = 0.08161 -0.00871 0.01593 -0.00335 AFIX 43 H19 2 -0.011022 0.467028 0.883699 11.00000 -1.20000 AFIX 0 C20 1 0.018997 0.530046 0.828290 11.00000 0.04720 0.07377 = 0.08167 -0.01305 0.00397 0.00151 C21 1 0.065274 0.540938 0.784775 11.00000 0.04829 0.08727 = 0.07738 -0.00511 -0.00151 0.00433 AFIX 43 H21 2 0.063683 0.577914 0.764221 11.00000 -1.20000 AFIX 0 C22 1 0.113224 0.496436 0.772620 11.00000 0.05387 0.08163 = 0.07789 -0.01055 -0.00159 0.00997 AFIX 43 H22 2 0.145158 0.503814 0.743668 11.00000 -1.20000 AFIX 0 C23 1 0.073886 0.371319 0.876134 11.00000 0.08594 0.08691 = 0.09982 0.00365 0.01864 0.00512 AFIX 137 H23A 2 0.083014 0.342412 0.851522 11.00000 -1.50000 H23B 2 0.033316 0.368328 0.898339 11.00000 -1.50000 H23C 2 0.107654 0.364991 0.899662 11.00000 -1.50000 AFIX 0 C24 1 -0.026230 0.623359 0.838257 11.00000 0.04341 0.07470 = 0.07816 -0.00910 -0.00366 -0.00024 AFIX 43 H24 2 0.013757 0.633135 0.823253 11.00000 -1.20000 AFIX 0 C25 1 -0.079243 0.669145 0.853942 11.00000 0.04476 0.07250 = 0.06888 -0.01355 -0.00565 0.00671 C26 1 -0.141694 0.656437 0.868829 11.00000 0.05328 0.08985 = 0.09113 -0.02606 -0.00250 -0.00339 AFIX 43 H26 2 -0.149881 0.618938 0.869108 11.00000 -1.20000 AFIX 0 C27 1 -0.190100 0.700050 0.882865 11.00000 0.04047 0.09995 = 0.09483 -0.03087 -0.00759 0.00308 AFIX 43 H27 2 -0.232471 0.693526 0.892282 11.00000 -1.20000 AFIX 0 C28 1 -0.174520 0.754488 0.882743 11.00000 0.05064 0.08929 = 0.07513 -0.02770 -0.00928 0.00950 C29 1 -0.111585 0.762944 0.869071 11.00000 0.04969 0.08104 = 0.06272 -0.01724 -0.00417 0.00577 C30 1 -0.220999 0.803217 0.896190 11.00000 0.05257 0.10277 = 0.08563 -0.03124 -0.00526 0.01810 AFIX 43 H30 2 -0.264500 0.800243 0.905196 11.00000 -1.20000 AFIX 0 C31 1 -0.201385 0.851889 0.895617 11.00000 0.07560 0.08982 = 0.07809 -0.02297 -0.00327 0.01925 AFIX 43 H31 2 -0.231224 0.884518 0.904265 11.00000 -1.20000 AFIX 0 C32 1 -0.135874 0.856522 0.882190 11.00000 0.08291 0.08861 = 0.07513 -0.03087 -0.00702 0.01263 AFIX 43 H32 2 -0.123208 0.892074 0.882992 11.00000 -1.20000 AFIX 0 C41 1 0.702933 0.207927 0.816363 11.00000 0.06651 0.06019 = 0.07500 -0.00456 -0.01401 0.00953 AFIX 43 H41 2 0.683283 0.177512 0.836112 11.00000 -1.20000 AFIX 0 C42 1 0.769892 0.202549 0.814804 11.00000 0.06328 0.07160 = 0.08770 -0.01540 -0.02164 0.01567 AFIX 43 H42 2 0.794068 0.169165 0.832318 11.00000 -1.20000 AFIX 0 C43 1 0.798383 0.246523 0.787544 11.00000 0.05170 0.07651 = 0.10043 -0.01609 -0.02157 0.01366 AFIX 43 H43 2 0.842939 0.244198 0.785665 11.00000 -1.20000 AFIX 0 C44 1 0.760885 0.295543 0.762148 11.00000 0.05676 0.06963 = 0.07880 -0.01325 -0.01346 0.00801 C45 1 0.694396 0.296025 0.763235 11.00000 0.04993 0.05983 = 0.07230 -0.01505 -0.00788 0.01165 C46 1 0.785700 0.343636 0.733448 11.00000 0.05346 0.08530 = 0.10264 -0.00814 -0.00958 0.00459 AFIX 43 H46 2 0.829619 0.344869 0.731217 11.00000 -1.20000 AFIX 0 C47 1 0.745711 0.388154 0.709056 11.00000 0.05723 0.07725 = 0.11460 -0.00617 -0.02235 -0.00176 AFIX 43 H47 2 0.761224 0.421205 0.690211 11.00000 -1.20000 AFIX 0 C48 1 0.680908 0.384544 0.712140 11.00000 0.05076 0.06671 = 0.07225 -0.01347 -0.00579 0.00549 C49 1 0.638703 0.431467 0.682962 11.00000 0.06134 0.06145 = 0.07825 -0.00370 -0.00433 0.00288 AFIX 43 H49 2 0.653042 0.466855 0.670760 11.00000 -1.20000 AFIX 0 C50 1 0.541679 0.472066 0.648088 11.00000 0.05151 0.05841 = 0.05724 -0.00849 -0.00200 0.00870 C51 1 0.557795 0.523617 0.620617 11.00000 0.04498 0.06894 = 0.05054 -0.00639 0.00390 0.00210 AFIX 43 H51 2 0.600809 0.528663 0.616036 11.00000 -1.20000 AFIX 0 C52 1 0.511991 0.568040 0.599671 11.00000 0.05331 0.06480 = 0.05197 -0.00539 0.00053 0.00385 C53 1 0.448852 0.559162 0.605104 11.00000 0.05129 0.05885 = 0.04982 -0.00627 -0.00251 0.00546 C54 1 0.433782 0.507676 0.632120 11.00000 0.05180 0.06754 = 0.07082 -0.00225 -0.00798 -0.00052 AFIX 43 H54 2 0.391099 0.501814 0.635866 11.00000 -1.20000 AFIX 0 C55 1 0.478573 0.464934 0.653611 11.00000 0.06025 0.05373 = 0.07424 -0.00362 -0.00676 0.00161 AFIX 43 H55 2 0.466565 0.430306 0.672348 11.00000 -1.20000 AFIX 0 C56 1 0.530961 0.623902 0.571895 11.00000 0.05793 0.06978 = 0.07318 0.00351 -0.00266 0.00291 AFIX 137 H56A 2 0.534085 0.625073 0.532570 11.00000 -1.50000 H56B 2 0.572100 0.626994 0.582069 11.00000 -1.50000 H56C 2 0.499003 0.655871 0.583032 11.00000 -1.50000 AFIX 0 C57 1 0.396071 0.605190 0.584313 11.00000 0.05441 0.05943 = 0.05838 -0.00395 -0.00520 0.00414 C58 1 0.383482 0.612535 0.530621 11.00000 0.05131 0.05526 = 0.06026 -0.00514 -0.00122 -0.00005 C59 1 0.331433 0.653109 0.515996 11.00000 0.05577 0.07357 = 0.05684 -0.00419 -0.00171 0.00391 AFIX 43 H59 2 0.322502 0.659171 0.479464 11.00000 -1.20000 AFIX 0 C60 1 0.292501 0.684705 0.552189 11.00000 0.04894 0.05931 = 0.06752 -0.00358 -0.00343 0.00320 C61 1 0.305876 0.677996 0.605055 11.00000 0.05073 0.06615 = 0.06783 -0.01182 -0.00002 0.00670 AFIX 43 H61 2 0.280027 0.700398 0.630262 11.00000 -1.20000 AFIX 0 C62 1 0.357619 0.638058 0.620827 11.00000 0.05265 0.06661 = 0.06444 -0.00587 -0.00600 0.00657 AFIX 43 H62 2 0.366923 0.633092 0.657191 11.00000 -1.20000 AFIX 0 C63 1 0.423644 0.577026 0.490044 11.00000 0.06000 0.07267 = 0.05574 -0.00544 0.00422 0.00469 AFIX 137 H63A 2 0.407159 0.588081 0.454878 11.00000 -1.50000 H63B 2 0.422355 0.536407 0.502500 11.00000 -1.50000 H63C 2 0.467485 0.583542 0.486417 11.00000 -1.50000 AFIX 0 C64 1 0.190383 0.736924 0.563465 11.00000 0.05810 0.06859 = 0.06273 -0.00335 -0.00449 0.00713 AFIX 43 H64 2 0.188790 0.721719 0.600778 11.00000 -1.20000 AFIX 0 C65 1 0.134394 0.775951 0.542343 11.00000 0.05910 0.06870 = 0.06842 0.00236 -0.00297 0.01406 C66 1 0.137795 0.800374 0.487503 11.00000 0.05869 0.13505 = 0.07333 0.02241 0.00686 0.02087 AFIX 43 H66 2 0.176045 0.793119 0.464130 11.00000 -1.20000 AFIX 0 C67 1 0.085217 0.834764 0.468238 11.00000 0.07326 0.15248 = 0.06170 0.03370 0.00549 0.02228 AFIX 43 H67 2 0.086917 0.852265 0.431551 11.00000 -1.20000 AFIX 0 C68 1 0.027739 0.844009 0.504006 11.00000 0.05622 0.09809 = 0.06940 0.00816 0.00002 0.01436 C69 1 0.029005 0.817519 0.558174 11.00000 0.05152 0.06893 = 0.06389 -0.00344 -0.00844 0.00396 C70 1 -0.029738 0.876859 0.488949 11.00000 0.07273 0.12416 = 0.07123 0.01717 -0.01054 0.01901 AFIX 43 H70 2 -0.032951 0.894436 0.452615 11.00000 -1.20000 AFIX 0 C71 1 -0.080524 0.883051 0.527124 11.00000 0.06022 0.11134 = 0.09242 -0.00889 -0.01616 0.02623 AFIX 43 H71 2 -0.119327 0.906216 0.518042 11.00000 -1.20000 AFIX 0 C72 1 -0.075325 0.854533 0.581079 11.00000 0.05508 0.08285 = 0.08515 -0.00738 -0.01050 0.01249 AFIX 43 H72 2 -0.111643 0.858122 0.607142 11.00000 -1.20000 AFIX 0 C81 1 0.569979 0.130163 0.892082 11.00000 0.09288 0.07138 = 0.07108 0.00140 0.00030 0.01965 AFIX 43 H81 2 0.593940 0.119128 0.859721 11.00000 -1.20000 AFIX 0 C82 1 0.560518 0.087080 0.935546 11.00000 0.10763 0.06578 = 0.09516 -0.00170 0.00130 0.01111 AFIX 43 H82 2 0.578613 0.048200 0.933173 11.00000 -1.20000 AFIX 0 C83 1 0.524751 0.102645 0.981043 11.00000 0.10042 0.07832 = 0.07740 0.00999 0.00719 0.01177 AFIX 43 H83 2 0.516711 0.074543 1.011162 11.00000 -1.20000 AFIX 0 C84 1 0.499997 0.159750 0.983368 11.00000 0.08260 0.06836 = 0.06693 0.00523 -0.00366 0.00901 C85 1 0.514322 0.199628 0.939315 11.00000 0.06948 0.07302 = 0.06564 -0.00153 -0.00980 0.00807 C86 1 0.463264 0.179594 1.028949 11.00000 0.10843 0.08207 = 0.07959 0.00131 0.01056 0.00078 AFIX 43 H86 2 0.454372 0.153587 1.060571 11.00000 -1.20000 AFIX 0 C87 1 0.439921 0.237674 1.027529 11.00000 0.08395 0.08249 = 0.07002 0.00235 0.00572 -0.00055 AFIX 43 H87 2 0.413074 0.251476 1.057518 11.00000 -1.20000 AFIX 0 C88 1 0.456102 0.275781 0.981756 11.00000 0.05679 0.07395 = 0.05891 -0.00250 -0.00857 0.00469 C89 1 0.433263 0.336130 0.980474 11.00000 0.05064 0.06998 = 0.06277 -0.01446 -0.01391 0.00485 AFIX 43 H89 2 0.400700 0.348981 1.007411 11.00000 -1.20000 AFIX 0 C90 1 0.430134 0.433129 0.943526 11.00000 0.04612 0.06980 = 0.07227 -0.01204 -0.01682 0.00837 C91 1 0.399603 0.457038 0.988305 11.00000 0.06219 0.08938 = 0.05885 -0.00829 -0.01136 0.01170 AFIX 43 H91 2 0.396055 0.433866 1.022577 11.00000 -1.20000 AFIX 0 C92 1 0.374039 0.514795 0.983524 11.00000 0.05929 0.07893 = 0.05875 -0.00923 -0.01216 0.01167 C93 1 0.379293 0.549268 0.933975 11.00000 0.04806 0.07465 = 0.06286 -0.01700 -0.01506 0.00875 C94 1 0.412389 0.524406 0.889067 11.00000 0.06621 0.07306 = 0.06058 -0.01222 -0.00476 0.01499 AFIX 43 H94 2 0.418012 0.547491 0.854942 11.00000 -1.20000 AFIX 0 C95 1 0.437024 0.465928 0.894420 11.00000 0.06276 0.06760 = 0.06507 -0.01063 -0.00755 0.01414 AFIX 43 H95 2 0.458536 0.449115 0.863832 11.00000 -1.20000 AFIX 0 C96 1 0.338891 0.540950 1.034062 11.00000 0.11834 0.09341 = 0.08013 -0.02749 0.01552 0.01306 AFIX 137 H96A 2 0.365861 0.563411 1.046596 11.00000 -1.50000 H96B 2 0.329170 0.510153 1.062893 11.00000 -1.50000 H96C 2 0.299410 0.565831 1.024664 11.00000 -1.50000 AFIX 0 C97 1 0.350928 0.612102 0.925324 11.00000 0.05838 0.07261 = 0.05160 -0.01210 -0.01008 0.00722 C98 1 0.379808 0.654368 0.938293 11.00000 0.06205 0.07650 = 0.06337 -0.01553 -0.01594 0.00515 C99 1 0.351736 0.711148 0.927721 11.00000 0.06242 0.07426 = 0.06917 -0.01348 -0.01641 -0.00025 AFIX 43 H99 2 0.370933 0.740047 0.937088 11.00000 -1.20000 AFIX 0 C100 1 0.296732 0.726348 0.903975 11.00000 0.06081 0.07757 = 0.06204 -0.02423 -0.01458 0.01374 C101 1 0.266533 0.685670 0.891713 11.00000 0.05161 0.06658 = 0.06962 -0.01239 -0.01137 0.01030 AFIX 43 H101 2 0.227793 0.696604 0.876119 11.00000 -1.20000 AFIX 0 C102 1 0.293524 0.627695 0.902468 11.00000 0.05679 0.07400 = 0.05972 -0.01200 -0.00945 0.01021 AFIX 43 H102 2 0.273007 0.599051 0.894304 11.00000 -1.20000 AFIX 0 C103 1 0.441180 0.637715 0.964215 11.00000 0.06750 0.09567 = 0.10516 -0.01934 -0.03861 0.01237 AFIX 137 H10A 2 0.467048 0.604391 0.949471 11.00000 -1.50000 H10B 2 0.431509 0.628214 1.003471 11.00000 -1.50000 H10C 2 0.464554 0.669804 0.956417 11.00000 -1.50000 AFIX 0 C104 1 0.244276 0.806781 0.851758 11.00000 0.05758 0.06799 = 0.08167 -0.02194 -0.01546 0.00670 AFIX 43 H104 2 0.235503 0.780893 0.830229 11.00000 -1.20000 AFIX 0 C105 1 0.222349 0.868932 0.837608 11.00000 0.06543 0.06745 = 0.07380 -0.01834 -0.00994 0.00777 C106 1 0.233406 0.909182 0.867710 11.00000 0.09763 0.07545 = 0.07243 -0.01310 -0.02624 0.00677 AFIX 43 H106 2 0.253845 0.896445 0.899549 11.00000 -1.20000 AFIX 0 C107 1 0.215341 0.966745 0.852219 11.00000 0.11917 0.07340 = 0.10676 -0.02087 -0.03092 0.01648 AFIX 43 H107 2 0.223399 0.994290 0.872261 11.00000 -1.20000 AFIX 0 C108 1 0.184429 0.983056 0.805428 11.00000 0.09658 0.06757 = 0.09989 -0.01119 -0.02574 0.00817 C109 1 0.175078 0.941631 0.775831 11.00000 0.07034 0.06873 = 0.08035 -0.00811 -0.00670 0.00391 C110 1 0.162890 1.042365 0.783771 11.00000 0.12955 0.06717 = 0.12136 -0.01574 -0.02882 0.00837 AFIX 43 H110 2 0.169547 1.073090 0.800457 11.00000 -1.20000 AFIX 0 C111 1 0.132830 1.051785 0.738607 11.00000 0.12111 0.06742 = 0.12852 -0.00664 -0.02950 0.01290 AFIX 43 H111 2 0.116374 1.089924 0.724216 11.00000 -1.20000 AFIX 0 C112 1 0.125755 1.007889 0.713528 11.00000 0.10839 0.07972 = 0.09398 0.00494 -0.02869 -0.00433 AFIX 43 H112 2 0.104940 1.017058 0.681695 11.00000 -1.20000 AFIX 0 C121 1 0.006313 0.945337 0.791105 11.00000 0.07509 0.08104 = 0.07950 -0.01252 -0.01035 0.01391 AFIX 43 H121 2 -0.010649 0.955708 0.757418 11.00000 -1.20000 AFIX 0 C122 1 0.009640 0.988265 0.820232 11.00000 0.12276 0.07557 = 0.09314 -0.01196 -0.02251 0.01737 AFIX 43 H122 2 -0.007645 1.026766 0.807687 11.00000 -1.20000 AFIX 0 C123 1 0.037042 0.976066 0.866039 11.00000 0.14374 0.07884 = 0.10659 -0.03279 -0.04057 0.04045 AFIX 43 H123 2 0.043829 1.005580 0.884299 11.00000 -1.20000 AFIX 0 C124 1 0.056055 0.916167 0.886890 11.00000 0.08802 0.07585 = 0.08591 -0.02882 -0.01915 0.02455 C125 1 0.048548 0.876380 0.856245 11.00000 0.05105 0.08086 = 0.07091 -0.01863 -0.00872 0.01276 C126 1 0.082546 0.899114 0.934602 11.00000 0.11470 0.09247 = 0.10384 -0.04502 -0.04139 0.02703 AFIX 43 H126 2 0.088502 0.926733 0.955542 11.00000 -1.20000 AFIX 0 C127 1 0.100299 0.841841 0.951687 11.00000 0.09400 0.09846 = 0.09255 -0.03541 -0.03542 0.02436 AFIX 43 H127 2 0.119441 0.828798 0.984149 11.00000 -1.20000 AFIX 0 C128 1 0.089185 0.803351 0.919566 11.00000 0.05652 0.07944 = 0.06895 -0.01363 -0.01183 0.00925 C129 1 0.108037 0.740538 0.936900 11.00000 0.05961 0.08679 = 0.06651 -0.00881 -0.01885 0.01480 AFIX 43 H129 2 0.130727 0.728263 0.967532 11.00000 -1.20000 AFIX 0 C130 1 0.116089 0.642758 0.927498 11.00000 0.05355 0.07740 = 0.07030 -0.00728 -0.01557 0.01154 C131 1 0.124759 0.617711 0.980460 11.00000 0.07241 0.09385 = 0.07056 -0.01156 -0.01912 0.01277 AFIX 43 H131 2 0.115110 0.640685 1.008828 11.00000 -1.20000 AFIX 0 C132 1 0.147594 0.558912 0.992249 11.00000 0.06685 0.09415 = 0.07707 -0.00345 -0.02250 0.01751 C133 1 0.161664 0.526846 0.950270 11.00000 0.06482 0.07016 = 0.07288 -0.00028 -0.01672 0.00985 C134 1 0.151970 0.551145 0.898016 11.00000 0.06551 0.07224 = 0.07417 -0.00410 -0.02060 0.00278 AFIX 43 H134 2 0.161156 0.527950 0.869822 11.00000 -1.20000 AFIX 0 C135 1 0.128657 0.609829 0.886114 11.00000 0.05989 0.07866 = 0.06481 -0.00262 -0.02120 0.00387 AFIX 43 H135 2 0.121669 0.626544 0.850157 11.00000 -1.20000 AFIX 0 C136 1 0.156334 0.534395 1.050563 11.00000 0.11236 0.10061 = 0.08391 -0.00428 -0.02819 0.01169 AFIX 137 H13A 2 0.196496 0.507545 1.051823 11.00000 -1.50000 H13B 2 0.121267 0.514271 1.066447 11.00000 -1.50000 H13C 2 0.156889 0.565516 1.071126 11.00000 -1.50000 AFIX 0 C137 1 0.189823 0.462856 0.957879 11.00000 0.06769 0.07368 = 0.07219 -0.00385 -0.02135 0.00771 C138 1 0.155236 0.420059 0.981427 11.00000 0.06965 0.07972 = 0.07649 -0.00161 -0.01201 0.00704 C139 1 0.185597 0.364104 0.983575 11.00000 0.07525 0.08002 = 0.07109 0.00592 0.00381 0.00136 AFIX 43 H139 2 0.162740 0.334853 1.001052 11.00000 -1.20000 AFIX 0 C140 1 0.247598 0.348100 0.961675 11.00000 0.06685 0.07345 = 0.07501 -0.00616 -0.01224 0.00592 C141 1 0.283000 0.389656 0.940323 11.00000 0.05606 0.07202 = 0.08193 -0.00842 -0.01579 0.01208 AFIX 43 H141 2 0.326274 0.379501 0.926764 11.00000 -1.20000 AFIX 0 C142 1 0.254385 0.448065 0.938651 11.00000 0.06193 0.07687 = 0.08356 -0.00515 -0.01794 0.00533 AFIX 43 H142 2 0.278758 0.477240 0.924559 11.00000 -1.20000 AFIX 0 C143 1 0.086692 0.433127 1.002717 11.00000 0.08350 0.09810 = 0.08857 0.00879 0.00886 0.01088 AFIX 137 H14A 2 0.065283 0.465096 0.978821 11.00000 -1.50000 H14B 2 0.082837 0.443517 1.039203 11.00000 -1.50000 H14C 2 0.067053 0.399326 1.004074 11.00000 -1.50000 AFIX 0 C144 1 0.316153 0.269375 0.930572 11.00000 0.05949 0.06855 = 0.07754 0.00198 -0.00330 -0.00046 AFIX 43 H144 2 0.336103 0.295581 0.904508 11.00000 -1.20000 AFIX 0 C145 1 0.337528 0.208215 0.931645 11.00000 0.06382 0.07083 = 0.07299 0.00679 -0.00867 0.00418 C146 1 0.313990 0.166525 0.972833 11.00000 0.08561 0.08648 = 0.07863 0.00756 0.01030 0.00507 AFIX 43 H146 2 0.283724 0.179126 1.001453 11.00000 -1.20000 AFIX 0 C147 1 0.333234 0.110538 0.972271 11.00000 0.09112 0.07882 = 0.08718 0.00898 0.00502 0.00857 AFIX 43 H147 2 0.317591 0.083485 1.000308 11.00000 -1.20000 AFIX 0 C148 1 0.377965 0.092159 0.928488 11.00000 0.08500 0.07945 = 0.08415 0.00617 0.00126 0.00075 C149 1 0.400697 0.134384 0.887658 11.00000 0.06431 0.08079 = 0.08398 -0.00188 -0.00412 0.00807 C150 1 0.399452 0.035075 0.919714 11.00000 0.08978 0.08030 = 0.10934 0.00470 0.01663 0.00763 AFIX 43 H150 2 0.385386 0.004880 0.944959 11.00000 -1.20000 AFIX 0 C151 1 0.439930 0.022951 0.875646 11.00000 0.09117 0.08084 = 0.13412 -0.00734 0.01566 0.01601 AFIX 43 H151 2 0.453629 -0.015518 0.869044 11.00000 -1.20000 AFIX 0 C152 1 0.461739 0.068685 0.839262 11.00000 0.07811 0.08864 = 0.11842 -0.00158 0.02396 0.02395 AFIX 43 H152 2 0.492482 0.059659 0.809677 11.00000 -1.20000 AFIX 0 C161 1 -0.107379 0.861590 0.745060 11.00000 0.05116 0.08202 = 0.06213 -0.00541 -0.00210 0.01061 AFIX 43 H161 2 -0.094086 0.895732 0.749801 11.00000 -1.20000 AFIX 0 C162 1 -0.173033 0.858937 0.754529 11.00000 0.05477 0.07928 = 0.07949 -0.01195 -0.00053 0.01474 AFIX 43 H162 2 -0.202684 0.891020 0.764771 11.00000 -1.20000 AFIX 0 C163 1 -0.192483 0.812368 0.749128 11.00000 0.04739 0.09454 = 0.10017 -0.02169 -0.00958 0.00911 AFIX 43 H163 2 -0.236498 0.810799 0.755014 11.00000 -1.20000 AFIX 0 C164 1 -0.148618 0.763996 0.734551 11.00000 0.04332 0.09047 = 0.08303 -0.01705 -0.00149 0.00295 C165 1 -0.084330 0.770403 0.723258 11.00000 0.04429 0.07284 = 0.06400 -0.01003 -0.00533 0.01287 C166 1 -0.164648 0.712122 0.728649 11.00000 0.04194 0.11316 = 0.12712 -0.04170 0.00219 -0.00276 AFIX 43 H166 2 -0.207479 0.706562 0.736445 11.00000 -1.20000 AFIX 0 C167 1 -0.118410 0.668860 0.711507 11.00000 0.05200 0.09260 = 0.10759 -0.02711 -0.00164 -0.00570 AFIX 43 H167 2 -0.128624 0.633021 0.707959 11.00000 -1.20000 AFIX 0 C168 1 -0.056294 0.678910 0.699494 11.00000 0.04628 0.07226 = 0.07759 -0.01364 -0.00357 0.00014 C169 1 -0.005499 0.633730 0.680842 11.00000 0.05601 0.06541 = 0.08948 -0.01638 -0.00598 -0.00391 AFIX 43 H169 2 -0.014609 0.596365 0.682179 11.00000 -1.20000 AFIX 0 C170 1 0.098896 0.599763 0.646924 11.00000 0.04831 0.06516 = 0.06786 -0.01162 -0.00746 0.00620 C171 1 0.090571 0.553423 0.624741 11.00000 0.04773 0.08990 = 0.09347 -0.02570 -0.00984 0.00536 AFIX 43 H171 2 0.049151 0.550335 0.618539 11.00000 -1.20000 AFIX 0 C172 1 0.142704 0.509605 0.610700 11.00000 0.05170 0.07575 = 0.10898 -0.03211 -0.00828 0.00330 C173 1 0.203102 0.517188 0.618293 11.00000 0.05262 0.05785 = 0.08581 -0.01396 -0.00525 0.00568 C174 1 0.210713 0.563405 0.640676 11.00000 0.04481 0.06382 = 0.08945 -0.01719 -0.00381 0.00454 AFIX 43 H174 2 0.251937 0.566255 0.647593 11.00000 -1.20000 AFIX 0 C175 1 0.160326 0.606345 0.653666 11.00000 0.05209 0.05743 = 0.07886 -0.01228 -0.00491 0.00631 AFIX 43 H175 2 0.167327 0.639246 0.666753 11.00000 -1.20000 AFIX 0 C176 1 0.131968 0.459427 0.587517 11.00000 0.06607 0.10929 = 0.14831 -0.06647 -0.00881 0.00849 AFIX 137 H17A 2 0.143687 0.465010 0.548242 11.00000 -1.50000 H17B 2 0.087145 0.455741 0.595355 11.00000 -1.50000 H17C 2 0.158021 0.424573 0.603727 11.00000 -1.50000 AFIX 0 C177 1 0.260813 0.472480 0.605864 11.00000 0.04874 0.07157 = 0.08042 -0.02230 -0.00382 0.00454 C178 1 0.292044 0.472488 0.553044 11.00000 0.06084 0.06480 = 0.07920 -0.01717 -0.01000 0.01208 C179 1 0.347097 0.431181 0.545880 11.00000 0.05812 0.07878 = 0.07503 -0.02181 -0.00088 0.01147 AFIX 43 H179 2 0.368780 0.429338 0.510520 11.00000 -1.20000 AFIX 0 C180 1 0.370595 0.393200 0.588723 11.00000 0.05281 0.06065 = 0.08267 -0.01713 -0.00004 0.00750 C181 1 0.339468 0.394570 0.639909 11.00000 0.05441 0.06314 = 0.07809 -0.00788 0.00136 0.00496 AFIX 43 H181 2 0.355013 0.368446 0.669526 11.00000 -1.20000 AFIX 0 C182 1 0.284978 0.434619 0.647844 11.00000 0.05242 0.07304 = 0.07536 -0.01459 0.00455 0.00055 AFIX 43 H182 2 0.263722 0.435898 0.683411 11.00000 -1.20000 AFIX 0 C183 1 0.269438 0.514163 0.506801 11.00000 0.07241 0.09273 = 0.08802 -0.01072 -0.00299 0.02246 AFIX 137 H18A 2 0.300445 0.510052 0.474718 11.00000 -1.50000 H18B 2 0.264261 0.553102 0.515692 11.00000 -1.50000 H18C 2 0.228657 0.506899 0.499406 11.00000 -1.50000 AFIX 0 C184 1 0.464429 0.334622 0.612058 11.00000 0.06359 0.05991 = 0.06337 -0.00146 0.00576 0.00747 AFIX 43 H184 2 0.453186 0.344459 0.647590 11.00000 -1.20000 AFIX 0 C185 1 0.525255 0.295589 0.598259 11.00000 0.06323 0.05369 = 0.06307 -0.00029 0.00302 0.00630 C186 1 0.537128 0.270115 0.550160 11.00000 0.06657 0.07248 = 0.06554 -0.01134 -0.00393 0.01761 AFIX 43 H186 2 0.505792 0.276399 0.525985 11.00000 -1.20000 AFIX 0 C187 1 0.594451 0.236332 0.539120 11.00000 0.06968 0.08489 = 0.06367 -0.00608 0.00274 0.00951 AFIX 43 H187 2 0.604831 0.221336 0.505746 11.00000 -1.20000 AFIX 0 C188 1 0.638389 0.223870 0.578122 11.00000 0.06165 0.06054 = 0.06744 0.00026 0.00869 0.00581 C189 1 0.622755 0.250027 0.625533 11.00000 0.05414 0.05888 = 0.06855 0.00124 0.00429 0.00654 C190 1 0.696175 0.186291 0.572093 11.00000 0.06345 0.07125 = 0.06877 0.00089 0.00535 0.01786 AFIX 43 H190 2 0.708229 0.166782 0.541364 11.00000 -1.20000 AFIX 0 C191 1 0.734294 0.178912 0.612085 11.00000 0.06148 0.07398 = 0.07386 0.00747 0.01001 0.01105 AFIX 43 H191 2 0.773519 0.153266 0.609649 11.00000 -1.20000 AFIX 0 C192 1 0.716506 0.208639 0.656880 11.00000 0.05836 0.06550 = 0.06985 0.01118 0.00150 0.00858 AFIX 43 H192 2 0.744788 0.203197 0.683578 11.00000 -1.20000 AFIX 0 C201 1 0.014704 0.929474 0.638393 11.00000 0.06467 0.07983 = 0.06316 0.00438 -0.00563 0.01431 AFIX 43 H201 2 -0.024710 0.929831 0.660537 11.00000 -1.20000 AFIX 0 C202 1 0.014383 0.965396 0.589061 11.00000 0.06352 0.07593 = 0.07633 0.01340 -0.01735 0.01418 AFIX 43 H202 2 -0.023444 0.989369 0.578685 11.00000 -1.20000 AFIX 0 C203 1 0.069194 0.964993 0.556762 11.00000 0.07217 0.09122 = 0.06880 0.00889 -0.01590 0.00782 AFIX 43 H203 2 0.070808 0.989348 0.523056 11.00000 -1.20000 AFIX 0 C204 1 0.125161 0.928014 0.572938 11.00000 0.06214 0.07794 = 0.06192 0.00041 -0.00574 0.00410 C205 1 0.121117 0.895398 0.623434 11.00000 0.05386 0.05722 = 0.06401 -0.00029 -0.00466 -0.00099 C206 1 0.185121 0.925033 0.540628 11.00000 0.07373 0.10373 = 0.05949 0.00518 -0.00380 -0.00174 AFIX 43 H206 2 0.189224 0.946850 0.505701 11.00000 -1.20000 AFIX 0 C207 1 0.235473 0.890913 0.560470 11.00000 0.06450 0.08595 = 0.06024 0.00110 0.00703 -0.00361 AFIX 43 H207 2 0.275891 0.888574 0.539722 11.00000 -1.20000 AFIX 0 C208 1 0.228429 0.858107 0.612712 11.00000 0.05968 0.06325 = 0.06839 -0.00388 0.00116 0.00569 C209 1 0.282293 0.819939 0.634276 11.00000 0.05627 0.07913 = 0.07108 -0.01125 -0.00405 0.00362 AFIX 43 H209 2 0.320427 0.812225 0.610866 11.00000 -1.20000 AFIX 0 C210 1 0.333385 0.756434 0.703327 11.00000 0.04991 0.06905 = 0.06389 -0.01391 -0.00507 0.00317 C211 1 0.396306 0.757195 0.682483 11.00000 0.05687 0.08279 = 0.07264 -0.00235 -0.00095 -0.00498 AFIX 43 H211 2 0.406016 0.786236 0.653778 11.00000 -1.20000 AFIX 0 C212 1 0.444110 0.717637 0.702015 11.00000 0.05100 0.09783 = 0.06536 0.00259 -0.00348 -0.00964 C213 1 0.430253 0.674128 0.743282 11.00000 0.04911 0.08180 = 0.06154 -0.01412 -0.00478 0.00167 C214 1 0.366555 0.673811 0.765024 11.00000 0.04785 0.07767 = 0.06526 -0.00511 0.00169 0.00100 AFIX 43 H214 2 0.356611 0.645208 0.794084 11.00000 -1.20000 AFIX 0 C215 1 0.319113 0.713987 0.744891 11.00000 0.04683 0.07088 = 0.06684 -0.00768 0.00242 0.00932 AFIX 43 H215 2 0.276300 0.712859 0.759368 11.00000 -1.20000 AFIX 0 C216 1 0.513395 0.719688 0.678695 11.00000 0.05720 0.13058 = 0.10318 0.01210 0.00134 0.00347 AFIX 137 H21A 2 0.514879 0.738974 0.641258 11.00000 -1.50000 H21B 2 0.537189 0.680612 0.679461 11.00000 -1.50000 H21C 2 0.532278 0.740786 0.700502 11.00000 -1.50000 AFIX 0 C217 1 0.479764 0.627312 0.766263 11.00000 0.04405 0.07225 = 0.06032 -0.01106 -0.00078 0.00338 C218 1 0.517421 0.635659 0.803816 11.00000 0.05209 0.07855 = 0.07834 -0.02123 -0.00683 -0.00473 C219 1 0.562794 0.591225 0.822622 11.00000 0.05966 0.07886 = 0.07014 -0.01308 -0.00746 -0.00020 AFIX 43 H219 2 0.588552 0.596782 0.848185 11.00000 -1.20000 AFIX 0 C220 1 0.571323 0.538214 0.804562 11.00000 0.04637 0.07612 = 0.06339 -0.01094 -0.00758 0.00787 C221 1 0.534017 0.528711 0.767996 11.00000 0.05419 0.07290 = 0.07537 -0.02397 -0.00436 0.00817 AFIX 43 H221 2 0.539225 0.492311 0.756301 11.00000 -1.20000 AFIX 0 C222 1 0.488538 0.573844 0.748678 11.00000 0.05203 0.08668 = 0.06959 -0.01957 -0.00888 0.00191 AFIX 43 H222 2 0.462958 0.568176 0.723027 11.00000 -1.20000 AFIX 0 C223 1 0.507730 0.691661 0.825800 11.00000 0.08557 0.08655 = 0.09017 -0.02606 -0.02262 0.00112 AFIX 137 H22A 2 0.517931 0.721854 0.796499 11.00000 -1.50000 H22B 2 0.535494 0.688250 0.854094 11.00000 -1.50000 H22C 2 0.463455 0.701336 0.841119 11.00000 -1.50000 AFIX 0 C224 1 0.611915 0.443123 0.832279 11.00000 0.05400 0.07458 = 0.07242 -0.01813 -0.00879 0.00959 AFIX 43 H224 2 0.575063 0.434509 0.821185 11.00000 -1.20000 AFIX 0 C225 1 0.659942 0.395515 0.857112 11.00000 0.05735 0.07460 = 0.07359 -0.02194 -0.01373 0.01144 C226 1 0.723681 0.400959 0.855401 11.00000 0.05340 0.08695 = 0.08879 -0.02750 -0.01227 0.00488 AFIX 43 H226 2 0.738957 0.434173 0.836679 11.00000 -1.20000 AFIX 0 C227 1 0.762602 0.357402 0.881260 11.00000 0.05581 0.10168 = 0.10280 -0.03396 -0.02668 0.01613 AFIX 43 H227 2 0.805899 0.360239 0.880605 11.00000 -1.20000 AFIX 0 C228 1 0.740961 0.308809 0.908650 11.00000 0.06086 0.09349 = 0.08749 -0.03446 -0.02174 0.02024 C229 1 0.675515 0.305941 0.907621 11.00000 0.06680 0.07974 = 0.07429 -0.02168 -0.02337 0.01863 C230 1 0.777972 0.262516 0.937284 11.00000 0.07544 0.11027 = 0.09193 -0.02547 -0.03126 0.02280 AFIX 43 H230 2 0.821547 0.262380 0.939100 11.00000 -1.20000 AFIX 0 C231 1 0.750439 0.218947 0.961751 11.00000 0.09095 0.11437 = 0.08641 -0.02003 -0.03844 0.03236 AFIX 43 H231 2 0.774996 0.187575 0.981664 11.00000 -1.20000 AFIX 0 C232 1 0.684471 0.217254 0.959343 11.00000 0.09540 0.09824 = 0.08512 -0.01537 -0.02171 0.02692 AFIX 43 H232 2 0.666420 0.185288 0.977601 11.00000 -1.20000 AFIX 0 PART 1 S1A 6 0.465630 0.171619 0.478536 41.00000 0.09168 0.10305 = 0.08855 -0.01702 -0.01342 -0.01887 S2A 6 0.581897 0.098634 0.482979 41.00000 0.08524 0.09316 = 0.09616 -0.01540 0.00047 -0.01744 F1A 5 0.389780 0.202322 0.405134 41.00000 0.11589 0.11858 = 0.10946 -0.00987 -0.02643 -0.00648 F2A 5 0.471799 0.133196 0.385859 41.00000 0.11350 0.12656 = 0.10622 -0.03508 -0.01322 -0.01147 F3A 5 0.393468 0.113012 0.442796 41.00000 0.11984 0.10461 = 0.14184 -0.01003 -0.01191 -0.02567 F4A 5 0.656544 0.001493 0.490805 41.00000 0.11580 0.11578 = 0.13771 -0.02432 -0.00055 0.00609 F5A 5 0.563575 -0.001253 0.467700 41.00000 0.12537 0.11879 = 0.13608 -0.02436 -0.00694 -0.03638 F6A 5 0.575073 0.006490 0.549662 41.00000 0.12428 0.11581 = 0.12939 0.00033 0.00771 -0.01498 O1A 4 0.501502 0.215091 0.453086 41.00000 0.10912 0.11639 = 0.08728 -0.00431 -0.01802 -0.01900 O2A 4 0.411782 0.186162 0.518170 41.00000 0.10423 0.12370 = 0.10799 -0.01575 0.00051 0.00365 O3A 4 0.601888 0.110032 0.425735 41.00000 0.10371 0.11517 = 0.08888 -0.00243 0.01379 -0.00918 O4A 4 0.620408 0.114905 0.518408 41.00000 0.08161 0.09824 = 0.10645 -0.02157 -0.00331 -0.00837 N1A 3 0.505846 0.110152 0.499436 41.00000 0.09355 0.10154 = 0.09486 -0.01221 -0.00644 -0.01168 C1A 1 0.427428 0.152630 0.425444 41.00000 0.10662 0.10820 = 0.10425 -0.01455 -0.00858 -0.01760 C2A 1 0.595090 0.020828 0.497624 41.00000 0.10897 PART 2 S2L 6 0.579028 0.101642 0.481283 191.00000 0.09565 0.09948 = 0.10036 -0.00145 0.01137 -0.00108 S1L 6 0.451596 0.159053 0.477540 191.00000 0.10836 0.11177 = 0.10259 -0.01262 -0.00809 -0.01361 F5L 5 0.647355 0.024272 0.442154 191.00000 0.14112 F4L 5 0.548517 0.026696 0.430647 191.00000 0.13777 F6L 5 0.568145 -0.003557 0.508002 191.00000 0.12198 O1L 4 0.397430 0.160096 0.517680 191.00000 0.10604 F3L 5 0.421625 0.094181 0.420756 191.00000 0.12418 F1L 5 0.489788 0.147199 0.379315 191.00000 0.11602 O2L 4 0.472887 0.219068 0.460972 191.00000 0.10638 F2L 5 0.390773 0.188437 0.394457 191.00000 0.11444 O3L 4 0.596408 0.140036 0.433832 191.00000 0.09109 O4L 4 0.612076 0.093304 0.529747 191.00000 0.09608 N1L 3 0.508931 0.123643 0.507028 191.00000 0.09660 C1L 1 0.435713 0.144520 0.415423 191.00000 0.11093 C2L 1 0.587846 0.031931 0.463919 191.00000 0.10621 PART 3 S1M 6 0.487446 0.179904 0.482539 221.00000 0.10310 S2M 6 0.572359 0.059923 0.516503 221.00000 0.10496 O4M 4 0.555828 0.028257 0.567821 221.00000 0.11429 N1M 3 0.510436 0.110838 0.506545 221.00000 0.09765 F6M 5 0.656169 0.002528 0.457337 221.00000 0.12128 O1M 4 0.534102 0.179408 0.436972 221.00000 0.10691 F5M 5 0.574448 0.032458 0.416674 221.00000 0.12668 F4M 5 0.580482 -0.038514 0.484292 221.00000 0.12772 C1M 1 0.413880 0.182932 0.449576 221.00000 0.10607 O3M 4 0.631763 0.079622 0.512793 221.00000 0.10496 F3M 5 0.434884 0.171808 0.399632 221.00000 0.12072 F1M 5 0.392669 0.137883 0.478557 221.00000 0.11142 O2M 4 0.452545 0.210612 0.524164 221.00000 0.10711 F2M 5 0.380511 0.235460 0.444350 221.00000 0.11215 C2M 1 0.592936 0.012880 0.464735 221.00000 0.11750 PART 0 S1B 6 0.825351 0.008115 0.632840 11.00000 0.06124 0.09233 = 0.07115 0.00602 -0.00103 0.01994 S2B 6 0.812164 0.048749 0.733277 11.00000 0.07449 0.07696 = 0.08660 -0.00500 -0.01028 0.01339 F1B 5 0.773111 -0.046228 0.577553 11.00000 0.10199 0.13343 = 0.11186 -0.04773 -0.00660 0.01686 F2B 5 0.725720 -0.041011 0.657463 11.00000 0.10222 0.13577 = 0.11178 -0.01868 0.01881 -0.01126 F3B 5 0.715895 0.032834 0.595882 11.00000 0.07289 0.12861 = 0.12231 -0.03416 -0.02325 0.03250 F4B 5 0.896530 0.096586 0.763880 11.00000 0.10788 0.12081 = 0.20061 -0.03729 -0.07277 0.01696 F5B 5 0.861395 0.139499 0.690257 11.00000 0.09764 0.09434 = 0.17515 0.01879 -0.02140 0.00496 F6B 5 0.926967 0.060248 0.690202 11.00000 0.06978 0.11703 = 0.19204 -0.01025 -0.00168 0.00562 O1B 4 0.863952 -0.043839 0.653454 11.00000 0.07632 0.10408 = 0.07391 0.00049 0.00585 0.03077 O2B 4 0.849963 0.038744 0.583510 11.00000 0.08598 0.13709 = 0.08099 0.01963 -0.00466 0.01310 O3B 4 0.839723 -0.005691 0.760233 11.00000 0.09090 0.07940 = 0.08747 -0.00417 -0.00955 0.02128 O4B 4 0.762434 0.083924 0.761526 11.00000 0.08481 0.08501 = 0.09499 -0.01884 -0.00394 0.01079 N1B 3 0.792861 0.048704 0.675767 11.00000 0.07351 0.08604 = 0.09170 -0.01128 -0.01223 0.02878 C1B 1 0.756434 -0.011665 0.616156 11.00000 0.08283 0.10534 = 0.08029 -0.02636 0.00266 0.02015 C2B 1 0.877026 0.088121 0.720056 11.00000 0.07558 0.08823 = 0.14810 0.00005 -0.02681 0.01634 PART 1 S1C 6 0.625045 -0.183601 0.813485 131.00000 0.08815 0.11333 = 0.09759 -0.01441 -0.00374 -0.02957 S2C 6 0.619378 -0.085276 0.851600 131.00000 0.08033 0.10611 = 0.09522 -0.00504 0.01139 -0.01228 F1C 5 0.562056 -0.138572 0.735397 131.00000 0.11250 0.16332 = 0.12932 -0.01315 -0.04084 -0.00838 F2C 5 0.657039 -0.137385 0.714329 131.00000 0.14617 0.15252 = 0.13542 0.00231 0.02373 -0.03533 F3C 5 0.618534 -0.224484 0.725086 131.00000 0.16127 0.15803 = 0.13780 -0.04790 -0.01375 -0.01724 F4C 5 0.616918 0.021017 0.816531 131.00000 0.08179 0.07160 = 0.11380 -0.01660 0.00588 0.01436 F5C 5 0.628238 -0.028422 0.754553 131.00000 0.15182 0.11780 = 0.09996 0.00583 -0.02359 -0.01737 F6C 5 0.705524 -0.032211 0.794870 131.00000 0.08734 0.09970 = 0.14653 -0.02806 0.02544 -0.01406 O1C 4 0.561235 -0.189184 0.838745 131.00000 0.10519 0.12645 = 0.10858 -0.00904 0.00924 -0.04713 O2C 4 0.676652 -0.236696 0.820583 131.00000 0.12208 0.10712 = 0.12003 -0.00506 -0.01741 -0.00786 O3C 4 0.645859 -0.082596 0.899517 131.00000 0.11122 0.13302 = 0.08891 -0.00279 -0.00109 -0.02285 O4C 4 0.551499 -0.080487 0.850032 131.00000 0.07910 0.12552 = 0.13948 0.00393 0.01793 0.00493 N1C 3 0.656808 -0.135253 0.818935 131.00000 0.08354 0.10389 = 0.09776 0.00037 0.00397 -0.01857 C1C 1 0.614353 -0.175790 0.746281 131.00000 0.10692 0.12898 = 0.11854 -0.01453 -0.00650 -0.02417 C2C 1 0.642432 -0.028027 0.802709 131.00000 0.09374 0.09268 = 0.09649 -0.01737 0.00685 -0.01037 PART 2 S2I 6 0.607357 -0.075616 0.841477 -131.00000 0.09475 0.10378 = 0.09693 -0.00642 0.00961 -0.01398 S1I 6 0.629952 -0.192154 0.810960 -131.00000 0.09905 0.11356 = 0.10306 -0.00780 -0.00088 -0.03181 O2I 4 0.575630 -0.204894 0.845060 -131.00000 0.10116 O1I 4 0.679365 -0.236724 0.796732 -131.00000 0.11006 N1I 3 0.651120 -0.138621 0.835500 -131.00000 0.09682 O3I 4 0.594287 -0.064087 0.896389 -131.00000 0.10772 O4I 4 0.555991 -0.057622 0.807765 -131.00000 0.11970 F4I 5 0.639643 0.028511 0.825502 -131.00000 0.09109 F5I 5 0.679109 -0.026916 0.761893 -131.00000 0.10219 F6I 5 0.714843 -0.037647 0.838198 -131.00000 0.11284 F1I 5 0.577218 -0.195610 0.725477 -131.00000 0.13846 F2I 5 0.570645 -0.110000 0.739463 -131.00000 0.14471 F3I 5 0.663403 -0.162915 0.709118 -131.00000 0.13745 C1I 1 0.608814 -0.159061 0.741798 -131.00000 0.11711 C2I 1 0.661361 -0.024966 0.814412 -131.00000 0.09462 PART 1 S1D 6 0.839404 -0.057059 1.024674 71.00000 0.11674 0.09366 = 0.10139 -0.01599 -0.00011 0.00330 S2D 6 0.760516 0.040155 0.987681 71.00000 0.11439 0.08586 = 0.08831 -0.00172 0.00143 -0.00533 F1D 5 0.955964 -0.033495 1.010469 71.00000 0.13050 0.12840 = 0.15781 -0.02483 -0.03554 -0.02847 F2D 5 0.945598 -0.121810 0.997059 71.00000 0.09799 0.12439 = 0.17020 -0.02412 -0.00033 -0.00380 F3D 5 0.916597 -0.043449 0.936703 71.00000 0.11788 0.14265 = 0.12318 -0.01898 0.01112 -0.02404 F4D 5 0.833838 0.076733 0.903011 71.00000 0.14833 0.12465 = 0.13672 0.01366 0.00946 -0.02504 F5D 5 0.730278 0.079530 0.891011 71.00000 0.12844 0.11243 = 0.11184 0.01492 -0.02082 0.01722 F6D 5 0.794156 -0.000240 0.894569 71.00000 0.14466 0.11579 = 0.11055 -0.02770 0.01477 0.00248 O1D 4 0.864160 -0.065436 1.080652 71.00000 0.15644 0.14549 = 0.11300 -0.02020 -0.01558 0.01006 O2D 4 0.807418 -0.090272 1.001262 71.00000 0.08808 0.07605 = 0.11140 -0.01831 -0.00197 0.00667 O3D 4 0.708745 0.008865 0.987633 71.00000 0.11895 0.08277 = 0.15029 -0.00394 -0.00983 -0.01578 O4D 4 0.741339 0.095277 1.000057 71.00000 0.15073 0.08767 = 0.11158 -0.02984 -0.00940 0.01527 N1D 3 0.818256 0.009173 1.014958 71.00000 0.11490 0.08974 = 0.10111 -0.01251 -0.00400 0.00099 C1D 1 0.909176 -0.047023 0.980949 71.00000 0.11713 0.11568 = 0.11829 -0.02177 -0.01158 -0.02057 C2D 1 0.773526 0.047361 0.913340 71.00000 0.11833 0.09823 = 0.09730 -0.00735 -0.01332 0.00218 PART 2 S1J 6 0.851804 -0.068228 1.028438 161.00000 0.12122 0.10615 = 0.10752 -0.01404 -0.00553 -0.00603 S2J 6 0.781936 0.025574 0.983576 161.00000 0.11328 0.09830 = 0.09754 -0.00504 -0.00614 -0.00968 N1J 3 0.799057 -0.039360 0.990535 161.00000 0.10246 F3J 5 0.939200 -0.103163 0.960145 161.00000 0.12533 F1J 5 0.938737 -0.011466 0.976342 161.00000 0.13652 F2J 5 0.972346 -0.082358 1.033572 161.00000 0.13390 O2J 4 0.834985 -0.122687 1.011199 161.00000 0.12282 O1J 4 0.843482 -0.083226 1.084841 161.00000 0.09972 C1J 1 0.931186 -0.065747 0.996515 161.00000 0.11519 O3J 4 0.812943 0.065766 0.995666 161.00000 0.09803 F6J 5 0.824596 0.022605 0.886097 161.00000 0.11984 F4J 5 0.736792 0.011100 0.891815 161.00000 0.12324 F5J 5 0.744886 0.094378 0.897081 161.00000 0.10938 O4J 4 0.720465 0.035368 1.019431 161.00000 0.11871 C2J 1 0.768112 0.042304 0.912559 161.00000 0.10528 PART 3 S1K 6 0.823578 0.042207 0.941272 51.00000 0.13080 0.08984 = 0.14934 0.00878 0.01118 0.00717 S2K 6 0.895678 -0.055128 1.000606 51.00000 0.11577 0.12372 = 0.14089 0.00588 0.01408 -0.03925 N1K 3 0.843997 -0.028517 0.958771 51.00000 0.11754 O3K 4 0.944734 -0.088208 0.970425 51.00000 0.18130 O2K 4 0.828884 0.071544 0.982553 51.00000 0.11688 O1K 4 0.840314 0.049513 0.882846 51.00000 0.16198 O4K 4 0.912593 -0.028462 1.042362 51.00000 0.13633 F4K 5 0.793425 -0.077845 1.065993 51.00000 0.16493 F3K 5 0.715332 0.092954 0.918130 51.00000 0.09686 F2K 5 0.716154 0.034587 0.996516 51.00000 0.16327 F1K 5 0.715719 0.000476 0.928760 51.00000 0.15222 F5K 5 0.838528 -0.152424 1.033846 51.00000 0.22969 F6K 5 0.885457 -0.122879 1.089615 51.00000 0.20890 C1K 1 0.735714 0.042730 0.943647 51.00000 0.10895 C2K 1 0.851019 -0.107436 1.049579 51.00000 0.13360 PART 1 S1E 6 0.878891 0.509677 0.640288 21.00000 0.12134 0.16200 = 0.14115 -0.01855 0.00461 -0.04927 S2E 6 0.758356 0.569180 0.622792 21.00000 0.12710 0.13860 = 0.12985 -0.00046 -0.01818 -0.04862 F1E 5 0.882524 0.490227 0.542253 21.00000 0.18563 0.20933 = 0.14459 -0.01032 -0.02001 -0.03264 F4E 5 0.737055 0.632105 0.697942 21.00000 0.18001 0.18923 = 0.19909 -0.05851 -0.00438 -0.04893 F2E 5 0.966227 0.452412 0.575993 21.00000 0.18033 0.23679 = 0.18211 -0.04937 -0.00509 -0.01404 F3E 5 0.943210 0.542022 0.547265 21.00000 0.24209 0.25327 = 0.17696 -0.01290 0.05837 -0.10226 F5E 5 0.655433 0.595291 0.687353 21.00000 0.14489 0.18820 = 0.17682 -0.03010 0.00083 -0.03728 F6E 5 0.736272 0.536580 0.726181 21.00000 0.17317 0.19516 = 0.16193 -0.01723 -0.01180 -0.02373 O1E 4 0.926519 0.524555 0.666676 21.00000 0.16124 0.18056 = 0.17197 -0.04437 -0.00434 -0.11283 O2E 4 0.865275 0.453684 0.664334 21.00000 0.13437 0.17004 = 0.16546 -0.02455 -0.03434 -0.06552 O3E 4 0.740294 0.516847 0.619614 21.00000 0.14943 0.16064 = 0.13199 -0.00493 -0.02349 -0.05976 O4E 4 0.747923 0.618708 0.585333 21.00000 0.20403 0.19293 = 0.18318 0.02346 -0.00948 -0.01878 N1E 3 0.830166 0.564904 0.635713 21.00000 0.15037 0.16079 = 0.15201 -0.01653 0.00086 -0.04486 C1E 1 0.921436 0.499059 0.570716 21.00000 0.16518 0.18211 = 0.15636 -0.02316 -0.00900 -0.04534 C2E 1 0.718253 0.586352 0.689608 21.00000 0.15247 0.16379 = 0.15947 -0.02729 -0.01328 -0.04072 PART 2 S2G 6 0.741436 0.560279 0.663439 -21.00000 0.14462 0.15879 = 0.14791 -0.02345 -0.00594 -0.04224 S1G 6 0.862130 0.563477 0.607426 -21.00000 0.14529 0.17007 = 0.16985 -0.02834 -0.00638 -0.02962 F1G 5 0.848430 0.460086 0.630381 -21.00000 0.18598 F2G 5 0.888733 0.455730 0.555706 -21.00000 0.19620 F3G 5 0.943482 0.471889 0.619455 -21.00000 0.19031 F4G 5 0.710043 0.671627 0.635204 -21.00000 0.18825 F6G 5 0.716035 0.638823 0.722442 -21.00000 0.18787 F5G 5 0.643160 0.633138 0.693954 -21.00000 0.17689 N1G 3 0.813220 0.567353 0.664834 -21.00000 0.15101 C1G 1 0.886792 0.488673 0.594994 -21.00000 0.16486 O2G 4 0.911853 0.596743 0.602819 -21.00000 0.16361 O1G 4 0.819727 0.590592 0.560788 -21.00000 0.18006 O3G 4 0.712051 0.562946 0.608956 -21.00000 0.15170 O4G 4 0.705838 0.534957 0.710369 -21.00000 0.16646 C2G 1 0.699310 0.634203 0.674211 -21.00000 0.16023 PART 1 S1F 6 1.004021 0.232963 0.801090 31.00000 0.22647 0.21641 = 0.22886 -0.03394 -0.03198 -0.03941 S2F 6 0.991662 0.215309 0.691384 31.00000 0.23103 0.25994 = 0.25743 -0.03663 -0.02507 -0.05569 F4F 5 0.993065 0.318754 0.669035 31.00000 0.24093 0.28610 = 0.26268 -0.04183 -0.02836 -0.05600 F1F 5 1.034093 0.132846 0.841352 31.00000 0.20501 0.20968 = 0.24147 -0.04214 -0.03934 -0.01731 F5F 5 1.073220 0.271746 0.633786 31.00000 0.26139 0.34483 = 0.29839 -0.04956 -0.01014 -0.08388 F2F 5 0.932649 0.157298 0.827879 31.00000 0.20869 0.20728 = 0.23969 -0.01716 -0.04588 -0.02239 F6F 5 0.987896 0.262416 0.599466 31.00000 0.29622 0.35607 = 0.27660 -0.04845 -0.08274 -0.02778 F3F 5 0.968988 0.179088 0.895405 31.00000 0.24097 0.21931 = 0.22330 -0.02948 -0.01286 -0.02575 O1F 4 1.051980 0.248614 0.823264 31.00000 0.23109 0.21889 = 0.23634 -0.02938 -0.04796 -0.04626 O2F 4 0.947792 0.261506 0.823045 31.00000 0.22795 0.21906 = 0.22648 -0.04768 -0.01367 -0.04235 O3F 4 1.013853 0.163990 0.661604 31.00000 0.21845 0.23642 = 0.24648 -0.07528 -0.02999 -0.03423 O4F 4 0.922435 0.242230 0.683215 31.00000 0.20425 0.22335 = 0.31854 -0.05763 -0.02429 -0.03856 N1F 3 1.023079 0.207540 0.743857 31.00000 0.23962 0.23984 = 0.24068 -0.04213 -0.02237 -0.04890 C1F 1 0.982854 0.168875 0.844407 31.00000 0.21495 0.21051 = 0.22271 -0.03512 -0.03126 -0.03077 C2F 1 1.007469 0.278470 0.640777 31.00000 0.24604 0.28595 = 0.26873 -0.03968 -0.03051 -0.05656 PART 2 S1H 6 0.964249 0.231037 0.884854 -31.00000 0.20597 0.21042 = 0.21500 -0.03576 -0.03031 -0.03414 S2H 6 0.972132 0.282046 0.781664 -31.00000 0.22349 0.22594 = 0.22596 -0.02735 -0.03520 -0.03796 N1H 3 0.931546 0.284119 0.842531 -31.00000 0.22054 F3H 5 0.890066 0.158727 0.889647 -31.00000 0.20757 F1H 5 0.982519 0.128655 0.847447 -31.00000 0.22568 F2H 5 0.969538 0.123218 0.927503 -31.00000 0.22815 F4H 5 1.054569 0.236859 0.708180 -31.00000 0.27076 F6H 5 0.993833 0.177842 0.737593 -31.00000 0.25674 F5H 5 1.073799 0.189151 0.776381 -31.00000 0.24250 O2H 4 0.927358 0.246402 0.937541 -31.00000 0.17013 C1H 1 0.947652 0.159737 0.883851 -31.00000 0.21587 O1H 4 1.029872 0.227219 0.884719 -31.00000 0.21375 O4H 4 0.941840 0.282361 0.734185 -31.00000 0.24591 O3H 4 1.024731 0.309814 0.788384 -31.00000 0.22407 C2H 1 1.022444 0.215663 0.756599 -31.00000 0.23786 PART 0 N1S 3 0.253537 0.579635 0.773340 11.00000 0.10985 0.13221 = 0.14654 -0.02321 -0.02154 0.01265 C1S 1 0.292526 0.539656 0.771663 11.00000 0.08320 0.10934 = 0.07874 -0.01322 -0.00740 -0.01888 C2S 1 0.340229 0.490317 0.773072 11.00000 0.09028 0.13073 = 0.13270 -0.03016 -0.01176 -0.00783 AFIX 137 H2S1 2 0.345436 0.474164 0.810789 11.00000 -1.50000 H2S2 2 0.380313 0.500755 0.754712 11.00000 -1.50000 H2S3 2 0.327965 0.461873 0.754689 11.00000 -1.50000 AFIX 0 N2S 3 0.264269 0.274215 0.598744 11.00000 0.16891 0.26126 = 0.12483 -0.01276 -0.03858 -0.02409 C3S 1 0.285968 0.289031 0.556402 11.00000 0.17533 0.13952 = 0.13783 -0.02200 -0.03887 -0.03575 C4S 1 0.314985 0.304080 0.502112 11.00000 0.30544 0.14662 = 0.13741 -0.02976 0.00521 -0.01631 AFIX 137 H4S1 2 0.356301 0.279432 0.496435 11.00000 -1.50000 H4S2 2 0.320709 0.344161 0.496899 11.00000 -1.50000 H4S3 2 0.287672 0.298879 0.476095 11.00000 -1.50000 AFIX 0 N3S 3 0.844274 0.495769 0.808506 11.00000 0.13778 0.36427 = 0.17819 -0.08219 -0.02405 0.02547 C5S 1 0.886166 0.456615 0.791856 11.00000 0.11710 0.24967 = 0.14505 -0.03360 -0.03304 0.00048 C6S 1 0.944489 0.426476 0.766180 11.00000 0.15588 0.25325 = 0.26499 -0.13585 -0.04442 0.03565 AFIX 137 H6S1 2 0.934815 0.407928 0.737232 11.00000 -1.50000 H6S2 2 0.965100 0.397416 0.793120 11.00000 -1.50000 H6S3 2 0.972907 0.453745 0.750861 11.00000 -1.50000 AFIX 0 N4S 3 0.664195 0.650934 0.899705 11.00000 0.09576 0.20359 = 0.16500 -0.10238 0.03177 -0.06666 C7S 1 0.696314 0.613525 0.885737 11.00000 0.13160 0.17935 = 0.23235 -0.06569 -0.00688 -0.04435 C8S 1 0.727733 0.563135 0.848634 11.00000 0.12762 0.13500 = 0.17372 -0.03254 -0.07915 0.01662 AFIX 137 H8S1 2 0.704843 0.530816 0.858887 11.00000 -1.50000 H8S2 2 0.772328 0.550267 0.854458 11.00000 -1.50000 H8S3 2 0.724837 0.578154 0.810344 11.00000 -1.50000 AFIX 0 N5S 3 0.169797 1.063656 0.577995 10.50000 0.10320 C9S 1 0.209055 1.083083 0.569522 10.50000 0.11755 C10S 1 0.253845 1.119143 0.550518 10.50000 0.20488 N6S 3 0.399592 -0.124154 0.914997 11.00000 0.19358 C11S 1 0.407970 -0.137016 0.874039 11.00000 0.15568 C12S 1 0.411862 -0.145746 0.824808 11.00000 0.18461 PART 1 N7X 3 0.921093 0.306397 0.911665 61.00000 0.12137 C14X 1 1.013026 0.259205 0.971014 61.00000 0.13333 C13X 1 0.962718 0.279049 0.935439 61.00000 0.13699 PART 2 N7S 3 1.043215 0.298295 1.019756 211.00000 0.12586 C13S 1 1.078524 0.263433 0.998414 211.00000 0.12461 C14S 1 1.131289 0.230381 0.968119 211.00000 0.12385 PART 3 N7Z 3 1.045112 0.263261 1.001230 201.00000 0.12795 C13Z 1 1.082323 0.250369 0.966762 201.00000 0.12345 C14Z 1 1.139738 0.225956 0.933823 201.00000 0.12104 PART 2 O2S 4 0.838710 0.370169 0.549256 171.00000 0.25342 C57S 1 0.932066 0.298900 0.556882 171.00000 0.26102 AFIX 33 H57A 2 0.977143 0.291121 0.561889 171.00000 -1.50000 H57B 2 0.908700 0.276733 0.586439 171.00000 -1.50000 H57C 2 0.926747 0.287934 0.522243 171.00000 -1.50000 AFIX 0 C56S 1 0.905638 0.364852 0.557000 171.00000 0.25822 AFIX 23 H56D 2 0.909958 0.376916 0.591822 171.00000 -1.20000 H56E 2 0.928138 0.388200 0.527149 171.00000 -1.20000 AFIX 0 C55S 1 0.806097 0.332153 0.583154 171.00000 0.24710 AFIX 23 H55A 2 0.827522 0.320182 0.616382 171.00000 -1.20000 H55B 2 0.810002 0.297702 0.565291 171.00000 -1.20000 AFIX 0 C54S 1 0.741305 0.350546 0.598943 171.00000 0.21739 AFIX 33 H54A 2 0.723893 0.319484 0.622951 171.00000 -1.50000 H54B 2 0.736261 0.383768 0.618090 171.00000 -1.50000 H54C 2 0.718665 0.361189 0.566775 171.00000 -1.50000 AFIX 0 PART 1 C57X 1 0.999791 0.319239 0.476010 -171.00000 0.24026 AFIX 33 H57D 2 1.030032 0.345349 0.473834 -171.00000 -1.50000 H57E 2 1.016338 0.282032 0.495823 -171.00000 -1.50000 H57F 2 0.993601 0.314347 0.439390 -171.00000 -1.50000 AFIX 0 C56X 1 0.942876 0.341656 0.502619 -171.00000 0.26699 AFIX 23 H56F 2 0.935043 0.380101 0.481075 -171.00000 -1.20000 H56G 2 0.957245 0.348546 0.536181 -171.00000 -1.20000 AFIX 0 O2X 4 0.879025 0.334236 0.522223 -171.00000 0.25959 C55X 1 0.856134 0.329096 0.577733 -171.00000 0.25831 AFIX 23 H55C 2 0.875543 0.353873 0.595898 -171.00000 -1.20000 H55D 2 0.867889 0.289019 0.594798 -171.00000 -1.20000 AFIX 0 C54X 1 0.786469 0.346130 0.584284 -171.00000 0.22785 AFIX 33 H54D 2 0.770739 0.342502 0.622906 -171.00000 -1.50000 H54E 2 0.775055 0.385946 0.567694 -171.00000 -1.50000 H54F 2 0.767417 0.321238 0.566597 -171.00000 -1.50000 AFIX 0 C51S 1 0.337636 -0.072600 0.707967 10.50000 0.12862 AFIX 23 H51A 2 0.310867 -0.087020 0.740601 10.50000 -1.20000 H51B 2 0.362275 -0.105567 0.690998 10.50000 -1.20000 AFIX 0 C53S 1 0.470664 0.003760 0.703975 10.50000 0.16710 AFIX 33 H53A 2 0.501425 0.016844 0.674379 10.50000 -1.50000 H53B 2 0.449816 0.035972 0.723023 10.50000 -1.50000 H53C 2 0.492586 -0.026338 0.729302 10.50000 -1.50000 AFIX 0 C52S 1 0.423630 -0.018697 0.682143 10.50000 0.24270 AFIX 23 H52A 2 0.402230 0.011620 0.656029 10.50000 -1.20000 H52B 2 0.445009 -0.050701 0.662309 10.50000 -1.20000 AFIX 0 O1S 4 0.379349 -0.037649 0.721555 10.50000 0.16757 C50S 1 0.298483 -0.033184 0.669305 10.50000 0.12689 AFIX 33 H50A 2 0.268608 -0.053571 0.657908 10.50000 -1.50000 H50B 2 0.274938 -0.000738 0.686839 10.50000 -1.50000 H50C 2 0.325989 -0.019156 0.637580 10.50000 -1.50000 AFIX 0 HKLF 4 REM cut08 in P-1 REM wR2 = 0.2245, GooF = S = 0.965, Restrained GooF = 0.941 for all data REM R1 = 0.0741 for 25956 Fo > 4sig(Fo) and 0.1226 for all 50624 data REM 3693 parameters refined using 7556 restraints END WGHT 0.1360 0.0000 REM Highest difference peak 1.586, deepest hole -0.862, 1-sigma level 0.145 Q1 1 0.4365 0.3266 0.7772 11.00000 0.05 1.59 Q2 1 0.3856 0.2263 0.7995 11.00000 0.05 1.48 Q3 1 0.5271 0.2234 0.7928 11.00000 0.05 1.44 Q4 1 0.5402 0.3179 0.6845 11.00000 0.05 1.34 Q5 1 0.1005 0.7067 0.7338 11.00000 0.05 1.32 Q6 1 0.5068 0.3099 0.8744 11.00000 0.05 1.29 Q7 1 0.0188 0.8146 0.7134 11.00000 0.05 1.25 Q8 1 0.0066 0.7280 0.8239 11.00000 0.05 1.23 Q9 1 0.0379 0.7252 0.6409 11.00000 0.05 1.21 Q10 1 0.2032 0.8374 0.7597 11.00000 0.05 1.10 ; _shelx_res_checksum 56195 _shelx_hkl_file ; -14 -14 -25 -0.57 0.23 -12 -9 -25 0.00 0.25 -12 -16 -21 1.08 0.25 -12 -21 13 0.01 0.10 -11 -14 -21 0.76 0.26 -10 -10 -22 0.42 0.30 -10 -18 -15 0.51 0.23 -9 0 -23 8.23 0.65 -9 1 -23 2.60 0.38 -9 -9 -21 -0.20 0.38 -9 -21 -2 2.20 0.21 -9 -20 7 -0.08 0.05 -9 -19 10 0.81 0.12 -8 9 -20 2.46 0.31 -8 13 -18 2.41 0.28 -8 -16 -13 1.71 0.30 -8 -13 18 9.18 0.63 -7 -2 -20 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4 11 124.06 7.53 0 21 22 -0.20 2.09 1 15 22 0.96 1.77 1 18 23 0.73 1.93 2 9 20 0.91 1.05 2 12 22 27.89 2.44 4 3 17 5.34 0.92 4 11 24 1.48 1.62 4 18 27 0.23 2.46 6 -3 10 10.05 0.89 6 -1 14 23.89 1.70 8 -3 13 0.47 0.75 8 0 18 0.62 1.05 8 8 26 0.59 1.73 8 11 28 1.00 2.33 9 -2 16 1.93 0.99 10 -5 11 0.51 0.72 10 10 29 0.82 2.53 11 -8 -1 5.54 0.39 11 2 23 1.46 1.71 11 9 29 2.06 2.51 12 -1 20 -0.06 1.33 12 8 29 0.00 2.43 13 0 22 0.91 1.59 15 -6 13 1.59 1.29 15 0 23 1.23 1.94 16 -9 2 1.23 0.49 16 -7 11 0.26 1.29 17 -6 14 -0.09 1.50 17 -4 18 6.51 2.03 18 -3 20 1.02 2.26 19 -9 4 3.07 1.19 19 -7 12 0.61 1.68 20 -8 9 2.24 1.68 20 -2 22 0.82 2.67 21 -8 9 0.67 1.82 21 -5 17 1.13 2.54 22 -5 17 1.87 2.71 23 -7 12 0.50 2.55 -6 18 2 0.02 0.29 -5 18 9 7.98 0.60 -4 20 13 0.25 0.67 -2 12 15 1.04 0.84 -2 19 18 6.22 1.59 -1 19 20 0.09 1.66 0 14 20 7.65 1.47 0 20 22 -0.46 1.93 1 11 20 4.08 1.24 2 -2 2 713.41 42.86 3 -2 6 106.08 6.42 3 13 24 8.26 1.94 4 8 22 -0.26 1.23 5 -4 5 3.32 0.47 6 9 25 4.03 1.67 7 0 17 5.82 1.08 8 -4 11 2.32 0.66 8 -2 15 48.49 3.17 9 -7 -6 13.53 0.85 9 0 19 13.49 1.54 9 11 29 8.94 2.78 10 -2 17 9.52 1.28 10 0 20 1.72 1.24 10 7 27 0.91 1.95 11 1 22 2.98 1.56 11 6 27 1.34 2.03 12 -8 3 25.78 1.71 13 -5 14 72.75 4.70 13 -4 16 6.19 1.35 13 7 29 -0.50 2.55 14 -8 6 77.03 4.82 14 2 25 1.07 2.09 14 3 26 2.76 2.23 14 4 27 0.25 2.37 15 -8 7 4.58 1.10 15 -3 19 11.53 2.01 16 -2 21 12.26 2.28 16 3 27 0.26 2.47 17 0 24 0.76 2.24 18 -9 4 2.98 1.02 18 -7 12 0.19 1.51 18 -1 23 0.66 2.35 19 -2 22 3.78 2.54 20 -5 17 1.94 2.24 21 -6 15 1.32 2.41 21 -4 19 -0.71 2.67 22 -8 9 0.67 2.04 -3 21 16 -0.63 1.37 0 7 15 5.30 0.78 0 8 16 0.08 0.77 0 16 21 -0.15 1.56 1 3 12 9.65 0.90 2 3 14 184.22 11.17 2 16 24 0.41 1.96 3 0 11 129.90 7.89 3 5 18 11.17 1.18 3 6 19 3.42 0.97 3 15 25 0.05 1.96 3 18 26 1.11 2.32 4 -1 11 0.93 0.57 5 1 16 27.78 1.94 5 9 24 0.88 1.47 8 9 27 0.03 1.95 9 -5 10 1.42 0.62 11 -2 18 7.24 1.33 12 2 24 0.53 1.87 12 3 25 6.49 2.15 13 -8 5 31.76 2.13 13 -7 9 10.92 1.20 14 1 24 -0.02 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18 8.30 1.57 13 -1 21 5.61 1.65 14 -5 15 4.84 1.39 14 -4 17 7.20 1.58 14 0 23 0.27 1.77 16 -4 18 1.88 1.83 17 -1 23 -0.62 2.15 19 -6 15 6.70 2.00 -3 14 14 5.20 0.88 -3 16 15 0.22 0.95 -2 18 18 0.24 1.38 -1 7 13 9.75 0.87 -1 13 18 6.13 1.19 -1 15 19 0.35 1.24 1 8 18 39.06 2.64 1 21 24 -0.95 2.35 2 1 11 272.64 16.44 3 1 13 0.41 0.63 3 8 21 4.93 1.22 4 -4 1 0.91 0.24 4 -3 6 7.25 0.63 4 -2 9 5.80 0.64 4 12 25 3.14 1.77 4 14 26 -0.05 1.96 5 -2 11 1.49 0.58 5 -1 13 0.38 0.63 6 3 20 0.88 1.04 6 5 22 6.30 1.35 6 6 23 -0.35 1.37 6 10 26 0.17 1.81 7 6 24 6.54 1.55 7 10 27 -0.25 2.02 8 -6 5 19.71 1.32 8 -1 17 113.69 7.07 8 5 24 16.43 1.98 8 12 29 0.78 2.55 9 -1 18 4.27 1.18 9 3 23 4.64 1.56 9 4 24 4.53 1.69 9 9 28 3.75 2.25 10 -7 5 0.03 0.52 10 -1 19 6.23 1.31 11 -8 0 59.94 3.63 12 1 23 0.29 1.71 12 6 28 -0.43 2.25 17 -7 12 0.21 1.36 20 -9 5 19.62 1.94 -3 10 11 16.80 1.17 -3 19 16 1.32 1.25 -2 6 9 44.58 2.75 -2 13 16 1.60 0.95 -2 15 17 0.73 1.06 -1 10 16 55.87 3.57 0 10 18 6.44 1.09 1 0 6 51.69 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0.65 0.00 13 5 30 -0.03 0.00 14 5 30 -1.70 0.00 15 5 30 -0.11 0.00 -7 6 30 0.80 0.00 -6 6 30 1.27 0.00 -5 6 30 -0.05 0.00 12 6 30 0.09 0.00 13 6 30 -0.92 0.00 14 6 30 -0.40 0.00 15 6 30 1.19 0.00 -7 7 30 -0.21 0.00 -6 7 30 -0.61 0.00 -5 7 30 -1.64 0.00 -4 7 30 -0.85 0.00 12 7 30 -2.78 0.00 13 7 30 -0.44 0.00 14 7 30 0.98 0.00 15 7 30 0.74 0.00 -6 8 30 0.04 0.00 -5 8 30 -0.09 0.00 -4 8 30 1.41 0.00 12 8 30 -0.78 0.00 13 8 30 2.86 0.00 14 8 30 1.20 0.00 15 8 30 -0.82 0.00 -6 9 30 0.85 0.00 -5 9 30 0.00 0.00 -4 9 30 0.28 0.00 -3 9 30 -0.86 0.00 12 9 30 4.41 0.00 13 9 30 2.32 0.00 14 9 30 -2.02 0.00 15 9 30 -1.43 0.00 -5 10 30 -1.17 0.00 -4 10 30 0.12 0.00 -3 10 30 -0.08 0.00 1 10 30 -0.59 0.00 9 10 30 -0.97 0.00 12 10 30 1.84 0.00 13 10 30 -3.13 0.00 14 10 30 -2.80 0.00 -5 11 30 0.09 0.00 -4 11 30 1.52 0.00 -3 11 30 0.39 0.00 -2 11 30 0.06 0.00 10 11 30 0.53 0.00 11 11 30 0.32 0.00 12 11 30 -2.58 0.00 13 11 30 -2.44 0.00 14 11 30 1.24 0.00 -4 12 30 0.55 0.00 -3 12 30 -1.50 0.00 -2 12 30 -1.25 0.00 -1 12 30 -0.52 0.00 0 12 30 -0.11 0.00 10 12 30 -0.02 0.00 11 12 30 -0.44 0.00 12 12 30 -0.64 0.00 13 12 30 1.44 0.00 14 12 30 2.24 0.00 -3 13 30 -1.50 0.00 -2 13 30 0.60 0.00 -1 13 30 1.40 0.00 0 13 30 1.15 0.00 1 13 30 0.78 0.00 9 13 30 -0.16 0.00 10 13 30 1.09 0.00 11 13 30 0.51 0.00 12 13 30 0.26 0.00 13 13 30 0.91 0.00 -2 14 30 1.87 0.00 -1 14 30 0.87 0.00 0 14 30 -0.77 0.00 1 14 30 -0.98 0.00 2 14 30 -1.19 0.00 3 14 30 -0.44 0.00 4 14 30 0.36 0.00 5 14 30 0.71 0.00 6 14 30 0.84 0.00 7 14 30 -0.34 0.00 8 14 30 -0.61 0.00 9 14 30 0.54 0.00 10 14 30 0.69 0.00 11 14 30 -0.53 0.00 12 14 30 -0.35 0.00 -1 15 30 -1.34 0.00 0 15 30 -1.53 0.00 1 15 30 -0.31 0.00 2 15 30 0.40 0.00 3 15 30 0.87 0.00 4 15 30 0.83 0.00 5 15 30 0.01 0.00 6 15 30 -0.46 0.00 7 15 30 -0.31 0.00 8 15 30 -0.14 0.00 9 15 30 0.38 0.00 10 15 30 0.04 0.00 11 15 30 -0.28 0.00 12 15 30 0.05 0.00 1 16 30 1.29 0.00 2 16 30 0.74 0.00 3 16 30 0.22 0.00 4 16 30 -0.23 0.00 5 16 30 -0.84 0.00 6 16 30 -0.09 0.00 7 16 30 0.28 0.00 8 16 30 0.05 0.00 9 16 30 0.14 0.00 10 16 30 0.20 0.00 3 17 30 -0.53 0.00 4 17 30 -0.41 0.00 5 17 30 -0.22 0.00 6 17 30 0.44 0.00 7 17 30 0.24 0.00 8 17 30 -0.38 0.00 -1 -5 31 -0.23 0.00 0 -5 31 -0.19 0.00 1 -5 31 -0.63 0.00 2 -5 31 0.17 0.00 3 -5 31 1.28 0.00 4 -5 31 0.73 0.00 5 -5 31 -0.82 0.00 -2 -4 31 -0.35 0.00 -1 -4 31 0.52 0.00 0 -4 31 0.12 0.00 1 -4 31 -0.56 0.00 2 -4 31 0.65 0.00 3 -4 31 0.89 0.00 4 -4 31 -0.71 0.00 5 -4 31 -1.03 0.00 6 -4 31 0.34 0.00 7 -4 31 0.63 0.00 -3 -3 31 -0.24 0.00 -2 -3 31 -0.76 0.00 -1 -3 31 0.59 0.00 0 -3 31 -0.47 0.00 1 -3 31 -0.62 0.00 2 -3 31 1.20 0.00 3 -3 31 0.11 0.00 4 -3 31 -1.50 0.00 5 -3 31 -0.49 0.00 6 -3 31 0.68 0.00 7 -3 31 0.28 0.00 8 -3 31 -0.33 0.00 -4 -2 31 0.62 0.00 -3 -2 31 -1.33 0.00 -2 -2 31 -0.12 0.00 -1 -2 31 1.27 0.00 0 -2 31 -0.94 0.00 1 -2 31 -0.04 0.00 2 -2 31 1.03 0.00 3 -2 31 -1.36 0.00 4 -2 31 -1.30 0.00 5 -2 31 1.10 0.00 6 -2 31 1.58 0.00 7 -2 31 0.39 0.00 8 -2 31 -0.39 0.00 9 -2 31 -0.30 0.00 -4 -1 31 0.18 0.00 -3 -1 31 -0.93 0.00 -2 -1 31 1.40 0.00 -1 -1 31 0.21 0.00 0 -1 31 -2.21 0.00 1 -1 31 0.52 0.00 2 -1 31 0.56 0.00 3 -1 31 -1.20 0.00 4 -1 31 1.12 0.00 5 -1 31 2.27 0.00 6 -1 31 0.18 0.00 7 -1 31 -1.52 0.00 8 -1 31 -1.47 0.00 9 -1 31 -0.12 0.00 10 -1 31 0.79 0.00 -5 0 31 0.69 0.00 -4 0 31 -0.58 0.00 -3 0 31 -0.56 0.00 -2 0 31 0.65 0.00 -1 0 31 -2.04 0.00 0 0 31 -1.00 0.00 1 0 31 3.00 0.00 5 0 31 -0.48 0.00 6 0 31 -2.25 0.00 7 0 31 -1.26 0.00 8 0 31 0.46 0.00 9 0 31 1.66 0.00 10 0 31 0.88 0.00 11 0 31 -0.88 0.00 -5 1 31 0.65 0.00 -4 1 31 -0.81 0.00 -3 1 31 -0.25 0.00 -2 1 31 0.12 0.00 -1 1 31 -0.88 0.00 7 1 31 1.35 0.00 8 1 31 1.03 0.00 9 1 31 0.43 0.00 10 1 31 -1.08 0.00 11 1 31 -1.40 0.00 -5 2 31 0.31 0.00 -4 2 31 -0.99 0.00 -3 2 31 0.30 0.00 -2 2 31 0.70 0.00 -1 2 31 0.94 0.00 2 2 31 -4.65 0.00 8 2 31 -0.76 0.00 9 2 31 0.11 0.00 10 2 31 -0.34 0.00 11 2 31 0.36 0.00 12 2 31 1.52 0.00 -5 3 31 -0.72 0.00 -4 3 31 -0.95 0.00 -3 3 31 0.95 0.00 -2 3 31 0.72 0.00 -1 3 31 0.09 0.00 8 3 31 0.30 0.00 9 3 31 1.33 0.00 10 3 31 -0.75 0.00 11 3 31 -0.30 0.00 12 3 31 0.13 0.00 -5 4 31 -0.75 0.00 -4 4 31 -0.08 0.00 -3 4 31 1.31 0.00 -2 4 31 -0.22 0.00 -1 4 31 -1.41 0.00 9 4 31 -0.55 0.00 10 4 31 -2.40 0.00 11 4 31 0.36 0.00 12 4 31 0.81 0.00 -5 5 31 -0.69 0.00 -4 5 31 0.57 0.00 -3 5 31 0.84 0.00 -2 5 31 -1.41 0.00 -1 5 31 -0.93 0.00 9 5 31 -0.94 0.00 10 5 31 -0.04 0.00 11 5 31 2.70 0.00 12 5 31 0.33 0.00 13 5 31 -0.92 0.00 -5 6 31 0.60 0.00 -4 6 31 1.25 0.00 -3 6 31 -0.22 0.00 -2 6 31 -1.31 0.00 -1 6 31 0.78 0.00 9 6 31 0.36 0.00 10 6 31 0.73 0.00 11 6 31 0.70 0.00 12 6 31 -2.01 0.00 13 6 31 -0.69 0.00 -5 7 31 1.46 0.00 -4 7 31 -0.32 0.00 -3 7 31 -1.30 0.00 -2 7 31 -0.22 0.00 -1 7 31 1.69 0.00 9 7 31 -1.69 0.00 10 7 31 -0.87 0.00 11 7 31 -0.12 0.00 12 7 31 -0.60 0.00 13 7 31 1.29 0.00 -4 8 31 -1.92 0.00 -3 8 31 -0.18 0.00 -2 8 31 1.43 0.00 -1 8 31 0.71 0.00 0 8 31 -1.38 0.00 9 8 31 -2.20 0.00 10 8 31 1.19 0.00 11 8 31 1.55 0.00 12 8 31 -0.05 0.00 13 8 31 -0.10 0.00 -4 9 31 -0.33 0.00 -3 9 31 2.08 0.00 -2 9 31 0.59 0.00 -1 9 31 -1.36 0.00 0 9 31 -1.39 0.00 1 9 31 0.23 0.00 8 9 31 -0.80 0.00 9 9 31 0.32 0.00 10 9 31 2.00 0.00 11 9 31 -0.67 0.00 12 9 31 -2.28 0.00 13 9 31 -0.49 0.00 -3 10 31 0.92 0.00 -2 10 31 -1.86 0.00 -1 10 31 -1.31 0.00 0 10 31 0.79 0.00 1 10 31 1.60 0.00 2 10 31 1.05 0.00 3 10 31 -0.77 0.00 6 10 31 -0.68 0.00 7 10 31 -0.07 0.00 8 10 31 0.27 0.00 9 10 31 0.29 0.00 10 10 31 -0.45 0.00 11 10 31 -2.06 0.00 12 10 31 -0.06 0.00 -2 11 31 -1.36 0.00 -1 11 31 1.34 0.00 0 11 31 1.98 0.00 1 11 31 0.24 0.00 2 11 31 -0.78 0.00 3 11 31 -1.70 0.00 4 11 31 -0.20 0.00 5 11 31 0.41 0.00 6 11 31 -0.31 0.00 7 11 31 0.28 0.00 8 11 31 0.12 0.00 9 11 31 -0.44 0.00 10 11 31 -0.25 0.00 11 11 31 0.68 0.00 12 11 31 2.09 0.00 -1 12 31 1.73 0.00 0 12 31 -0.34 0.00 1 12 31 -1.86 0.00 2 12 31 -1.21 0.00 3 12 31 -0.30 0.00 4 12 31 1.16 0.00 5 12 31 0.89 0.00 6 12 31 -0.37 0.00 7 12 31 0.19 0.00 8 12 31 0.12 0.00 9 12 31 0.10 0.00 10 12 31 0.79 0.00 11 12 31 0.62 0.00 0 13 31 -1.75 0.00 1 13 31 -0.98 0.00 2 13 31 1.12 0.00 3 13 31 1.21 0.00 4 13 31 1.10 0.00 5 13 31 -0.33 0.00 6 13 31 -0.93 0.00 7 13 31 0.18 0.00 8 13 31 0.19 0.00 9 13 31 0.05 0.00 10 13 31 -0.14 0.00 1 14 31 1.35 0.00 2 14 31 1.61 0.00 3 14 31 -0.02 0.00 4 14 31 -0.83 0.00 5 14 31 -0.98 0.00 6 14 31 -0.31 0.00 7 14 31 0.63 0.00 8 14 31 0.16 0.00 9 14 31 -0.32 0.00 4 15 31 -0.55 0.00 5 15 31 0.37 0.00 6 15 31 0.52 0.00 7 15 31 0.42 0.00 1 -2 32 -1.11 0.00 2 -2 32 0.29 0.00 3 -2 32 0.77 0.00 4 -2 32 -0.08 0.00 0 -1 32 0.17 0.00 1 -1 32 -0.02 0.00 2 -1 32 1.19 0.00 3 -1 32 0.20 0.00 4 -1 32 -1.00 0.00 5 -1 32 -0.26 0.00 6 -1 32 -0.56 0.00 -1 0 32 1.00 0.00 0 0 32 0.35 0.00 1 0 32 -0.46 0.00 2 0 32 0.03 0.00 3 0 32 -1.21 0.00 4 0 32 -0.74 0.00 5 0 32 0.79 0.00 6 0 32 0.38 0.00 7 0 32 0.49 0.00 -2 1 32 -0.56 0.00 -1 1 32 0.63 0.00 0 1 32 -1.29 0.00 1 1 32 -0.75 0.00 2 1 32 0.42 0.00 3 1 32 -0.06 0.00 4 1 32 1.21 0.00 5 1 32 1.13 0.00 6 1 32 -0.40 0.00 7 1 32 -0.01 0.00 8 1 32 0.07 0.00 -2 2 32 -0.06 0.00 -1 2 32 0.10 0.00 0 2 32 -0.63 0.00 1 2 32 1.62 0.00 2 2 32 1.28 0.00 3 2 32 -0.01 0.00 4 2 32 0.56 0.00 5 2 32 -0.90 0.00 6 2 32 -1.06 0.00 7 2 32 0.60 0.00 8 2 32 -0.26 0.00 9 2 32 -1.01 0.00 -2 3 32 0.98 0.00 -1 3 32 0.65 0.00 0 3 32 0.96 0.00 1 3 32 1.51 0.00 2 3 32 -1.39 0.00 3 3 32 -1.34 0.00 4 3 32 -0.05 0.00 5 3 32 -1.07 0.00 6 3 32 0.45 0.00 7 3 32 0.77 0.00 8 3 32 -1.52 0.00 9 3 32 -0.50 0.00 -2 4 32 1.41 0.00 -1 4 32 0.38 0.00 0 4 32 0.15 0.00 1 4 32 -1.33 0.00 2 4 32 -2.52 0.00 3 4 32 0.70 0.00 4 4 32 1.10 0.00 5 4 32 -0.55 0.00 6 4 32 0.85 0.00 7 4 32 -0.35 0.00 8 4 32 -1.15 0.00 9 4 32 2.23 0.00 10 4 32 1.96 0.00 -2 5 32 0.56 0.00 -1 5 32 -0.69 0.00 0 5 32 -1.27 0.00 1 5 32 -1.54 0.00 2 5 32 0.37 0.00 3 5 32 2.77 0.00 4 5 32 -0.21 0.00 5 5 32 -1.32 0.00 6 5 32 1.02 0.00 7 5 32 -0.25 0.00 8 5 32 0.60 0.00 9 5 32 2.14 0.00 10 5 32 -1.67 0.00 -2 6 32 -0.05 0.00 -1 6 32 -1.21 0.00 0 6 32 -0.70 0.00 1 6 32 0.74 0.00 2 6 32 2.11 0.00 3 6 32 0.82 0.00 4 6 32 -2.31 0.00 5 6 32 -0.12 0.00 6 6 32 1.94 0.00 7 6 32 -0.47 0.00 8 6 32 -0.08 0.00 9 6 32 -0.39 0.00 10 6 32 -2.85 0.00 -2 7 32 0.08 0.00 -1 7 32 -0.71 0.00 0 7 32 0.82 0.00 1 7 32 1.74 0.00 2 7 32 0.27 0.00 3 7 32 -1.48 0.00 4 7 32 -1.20 0.00 5 7 32 1.71 0.00 6 7 32 0.88 0.00 7 7 32 -2.14 0.00 8 7 32 -0.44 0.00 9 7 32 -0.07 0.00 10 7 32 -0.16 0.00 -1 8 32 -0.32 0.00 0 8 32 1.44 0.00 1 8 32 0.21 0.00 2 8 32 -1.69 0.00 3 8 32 -0.60 0.00 4 8 32 0.72 0.00 5 8 32 1.03 0.00 6 8 32 -1.19 0.00 7 8 32 -1.61 0.00 8 8 32 1.22 0.00 9 8 32 0.98 0.00 10 8 32 0.06 0.00 0 9 32 0.81 0.00 1 9 32 -1.32 0.00 2 9 32 -1.02 0.00 3 9 32 1.18 0.00 4 9 32 0.35 0.00 5 9 32 -0.71 0.00 6 9 32 -0.73 0.00 7 9 32 0.24 0.00 8 9 32 1.67 0.00 9 9 32 -0.15 0.00 10 9 32 -0.90 0.00 0 10 32 -0.39 0.00 1 10 32 -1.33 0.00 2 10 32 0.50 0.00 3 10 32 1.18 0.00 4 10 32 -1.10 0.00 5 10 32 -0.16 0.00 6 10 32 0.78 0.00 7 10 32 0.57 0.00 8 10 32 0.49 0.00 9 10 32 -0.70 0.00 2 11 32 1.28 0.00 3 11 32 0.17 0.00 4 11 32 -0.83 0.00 5 11 32 1.04 0.00 6 11 32 0.59 0.00 7 11 32 -0.70 0.00 8 11 32 0.00 0.00 3 12 32 -0.48 0.00 4 12 32 -0.46 0.00 5 12 32 0.72 0.00 6 12 32 -0.88 0.00 7 12 32 -0.76 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 291119) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.167 0.249 0.464 148 47 ' ' 2 0.269 0.135 0.743 165 55 ' ' 3 0.463 0.483 0.076 7 -1 ' ' 4 0.537 0.517 0.924 7 -1 ' ' 5 0.731 0.865 0.257 165 55 ' ' 6 0.833 0.750 0.536 147 47 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 10 1 8.280 -4 7 2 7.626 -1 -10 3 9.063 7 -4 3 8.168 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL cut08 in P-1 CELL 21.6420 24.0386 25.2054 80.59 81.82 79.01 SPGR P-1 # Solvent Accessible Volume = 643 # Electrons Found in S.A.V. = 203 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.694 0.899 0.253 ! 2.33 eA-3 Q102 0.564 0.675 0.220 ! 2.20 eA-3 C103 0.773 0.828 0.194 ! 2.15 eA-3 C104 0.700 0.890 0.208 ! 2.10 eA-3 C105 0.231 0.201 0.412 ! 2.06 eA-3 C106 0.787 0.819 0.254 ! 2.06 eA-3 C107 0.741 0.851 0.176 ! 2.04 eA-3 Q108 0.614 0.775 0.204 ! 1.92 eA-3 C109 0.718 0.873 0.294 ! 1.87 eA-3 C110 0.758 0.844 0.215 ! 1.80 eA-3 Q111 0.469 0.690 0.305 ! 1.79 eA-3 Q112 0.470 0.775 0.213 ! 1.75 eA-3 Q113 0.492 0.688 0.128 ! 1.73 eA-3 C114 0.172 0.219 0.466 ! 1.67 eA-3 C115 0.762 0.837 0.288 ! 1.65 eA-3 C116 0.188 0.245 0.411 ! 1.64 eA-3 C117 0.775 0.811 0.162 ! 1.64 eA-3 Q118 0.896 0.297 0.264 ! 1.61 eA-3 C119 0.154 0.251 0.444 ! 1.60 eA-3 Q120 0.979 0.186 0.289 ! 1.59 eA-3 C121 0.231 0.214 0.381 ! 1.57 eA-3 Q122 0.993 0.271 0.181 ! 1.57 eA-3 C123 0.177 0.247 0.458 ! 1.46 eA-3 Q124 0.808 0.788 0.151 ! 1.45 eA-3 Q125 0.960 0.272 0.360 ! 1.41 eA-3 Q126 0.792 0.154 0.251 ! 1.41 eA-3 Q127 0.105 0.283 0.446 ! 1.41 eA-3 Q128 0.215 0.194 0.456 ! 1.35 eA-3 Q129 0.506 0.629 0.188 ! 1.24 eA-3 Q130 0.841 0.255 0.224 ! 1.22 eA-3 Q131 0.904 0.296 0.228 ! 1.22 eA-3 Q132 0.909 0.245 0.313 ! 1.14 eA-3 Q133 0.071 0.274 0.478 ! 1.12 eA-3 Q134 0.980 0.204 0.256 ! 1.11 eA-3 Q135 0.529 0.702 0.193 ! 1.10 eA-3 C136 0.118 0.269 0.483 ! 1.09 eA-3 Q137 0.252 0.197 0.469 ! 1.09 eA-3 Q138 0.931 0.150 0.246 ! 1.06 eA-3 Q139 0.908 0.234 0.343 ! 1.05 eA-3 Q140 0.943 0.226 0.149 ! 1.04 eA-3 Q141 0.536 0.121 0.455 ! 1.01 eA-3 Q142 0.830 0.899 0.413 ! 1.01 eA-3 Q143 0.819 0.175 0.264 ! 1.00 eA-3 Q144 0.845 0.193 0.285 ! 0.99 eA-3 Q145 0.034 0.308 0.469 ! 0.99 eA-3 Q146 0.617 0.111 0.194 ! 0.98 eA-3 Q147 0.988 0.185 0.245 ! 0.98 eA-3 Q148 0.651 0.104 0.273 ! 0.97 eA-3 Q149 0.555 0.739 0.164 ! 0.96 eA-3 Q150 0.211 0.160 0.484 ! 0.96 eA-3 Q151 0.814 0.225 0.252 ! 0.95 eA-3 Q152 0.986 0.292 0.135 ! 0.94 eA-3 Q153 0.420 0.941 0.473 ! 0.94 eA-3 Q154 0.654 0.914 0.397 ! 0.94 eA-3 Q155 0.602 0.704 0.204 ! 0.91 eA-3 C156 0.694 0.887 0.333 ! 0.91 eA-3 C157 0.795 0.820 0.326 ! 0.90 eA-3 C158 0.727 0.913 0.192 ! 0.90 eA-3 Q159 0.966 0.259 0.160 ! 0.90 eA-3 Q160 0.509 0.011 0.311 ! 0.89 eA-3 Q161 0.560 0.716 0.183 ! 0.88 eA-3 Q162 0.851 0.235 0.269 ! 0.88 eA-3 Q163 0.415 0.631 0.304 ! 0.88 eA-3 Q164 0.453 0.711 0.092 ! 0.88 eA-3 Q165 0.953 0.301 0.312 ! 0.87 eA-3 Q166 0.657 0.866 0.408 ! 0.87 eA-3 Q167 0.835 0.214 0.232 ! 0.87 eA-3 Q168 0.929 0.728 0.484 ! 0.86 eA-3 Q169 0.506 0.699 0.148 ! 0.86 eA-3 Q170 0.509 0.620 0.216 ! 0.86 eA-3 C171 0.187 0.283 0.469 ! 0.85 eA-3 Q172 0.412 0.141 0.483 ! 0.85 eA-3 Q173 0.945 0.757 0.018 ! 0.84 eA-3 Q174 0.435 0.654 0.094 ! 0.84 eA-3 Q175 0.811 0.947 0.433 ! 0.84 eA-3 Q176 0.061 0.283 0.445 ! 0.84 eA-3 Q177 0.305 0.422 0.405 ! 0.84 eA-3 Q178 0.882 0.774 0.426 ! 0.84 eA-3 Q179 0.961 0.171 0.259 ! 0.83 eA-3 Q180 0.822 0.780 0.205 ! 0.83 eA-3 Q181 0.201 0.254 0.493 ! 0.82 eA-3 C182 0.659 0.904 0.327 ! 0.82 eA-3 Q183 0.157 0.327 0.467 ! 0.82 eA-3 Q184 0.733 0.861 0.424 ! 0.82 eA-3 Q185 0.188 0.164 0.464 ! 0.81 eA-3 Q186 0.784 0.954 0.418 ! 0.81 eA-3 Q187 0.274 0.326 0.347 ! 0.81 eA-3 Q188 0.305 0.205 0.449 ! 0.80 eA-3 Q189 0.688 0.053 0.313 ! 0.80 eA-3 Q190 0.271 0.400 0.171 ! 0.80 eA-3 Q191 0.774 0.962 0.047 ! 0.80 eA-3 Q192 0.228 0.243 0.466 ! 0.80 eA-3 Q193 0.680 0.922 0.323 ! 0.79 eA-3 Q194 0.108 0.425 0.476 ! 0.79 eA-3 C195 0.786 0.860 0.320 ! 0.79 eA-3 Q196 0.078 0.309 0.489 ! 0.79 eA-3 Q197 0.636 0.895 0.280 ! 0.79 eA-3 Q198 0.772 0.905 0.411 ! 0.79 eA-3 Q199 0.054 0.326 0.465 ! 0.79 eA-3 ) ; _shelx_fab_checksum 81625