data_d20369 _audit_creation_date 2019-12-07 _audit_creation_method ; Olex2 1.2 (compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C26 H28 Fe N3, C24 H32 O8, F6 P' _chemical_formula_sum 'C50 H60 F6 Fe N3 O8 P' _chemical_formula_weight 1031.83 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.199(2) _cell_length_b 10.1660(16) _cell_length_c 50.127(8) _cell_angle_alpha 90 _cell_angle_beta 96.831(4) _cell_angle_gamma 90 _cell_volume 6172.2(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7746 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 25.018 _cell_measurement_theta_min 2.349 _shelx_estimated_absorpt_T_max 0.997 _shelx_estimated_absorpt_T_min 0.805 _exptl_absorpt_coefficient_mu 0.333 _exptl_absorpt_correction_T_max 0.9967 _exptl_absorpt_correction_T_min 0.8052 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.110 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 2160 _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.52 _exptl_crystal_size_min 0.01 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0881 _diffrn_reflns_av_unetI/netI 0.0902 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 59 _diffrn_reflns_limit_l_min -59 _diffrn_reflns_number 46847 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.087 _diffrn_reflns_theta_max 25.087 _diffrn_reflns_theta_min 2.164 _diffrn_ambient_temperature 199.91 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'D8 Venture' _diffrn_measurement_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6695 _reflns_number_total 10864 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 1.051 _refine_diff_density_min -0.613 _refine_diff_density_rms 0.082 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 629 _refine_ls_number_reflns 10864 _refine_ls_number_restraints 469 _refine_ls_R_factor_all 0.1621 _refine_ls_R_factor_gt 0.1111 _refine_ls_restrained_S_all 1.115 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+20.8868P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2582 _refine_ls_wR_factor_ref 0.2854 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C25-C26 1.55 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.02 Uanis(C15) = Uanis(C17) Uanis(C13) = Uanis(C16) 4. Rigid body (RIGU) restrains C19, N3 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001 C16, N2 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 5. Others Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1) Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1) 6.a Ternary CH refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9) 6.b Secondary CH2 refined with riding coordinates: C11(H11A,H11B), C12(H12A,H12B), C25(H25A,H25B), C25'(H25C,H25D), C27(H27A, H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), N1(H1A,H1B) 6.c Me refined with riding coordinates: C26(H26A,H26B,H26C), C26'(H26D,H26E,H26F) 6.d Aromatic/amide H refined with riding coordinates: C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C34(H34), C35(H35), C36(H36), C37(H37), C46(H46), C47(H47), C48(H48), C49(H49) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 C1 C 0.1822(6) 0.7322(8) 0.50166(15) 0.0589(15) Uani 1 1 d . U . . . H1 H 0.145916 0.808815 0.509542 0.071 Uiso 1 1 calc R . . . . C2 C 0.1705(6) 0.6028(8) 0.50884(14) 0.0567(15) Uani 1 1 d . U . . . H2 H 0.123687 0.569357 0.522461 0.068 Uiso 1 1 calc R . . . . C3 C 0.2358(6) 0.5245(8) 0.49303(14) 0.0551(15) Uani 1 1 d . U . . . H3 H 0.243470 0.426544 0.493706 0.066 Uiso 1 1 calc R . . . . C4 C 0.2871(6) 0.6101(7) 0.47648(14) 0.0561(15) Uani 1 1 d . U . . . H4 H 0.339250 0.583571 0.463475 0.067 Uiso 1 1 calc R . . . . C5 C 0.2541(6) 0.7402(8) 0.48138(14) 0.0571(15) Uani 1 1 d . U . . . H5 H 0.277337 0.821870 0.472467 0.068 Uiso 1 1 calc R . . . . C6 C 0.4389(5) 0.5520(6) 0.54127(12) 0.0398(12) Uani 1 1 d . U . . . H6 H 0.444733 0.453895 0.541910 0.048 Uiso 1 1 calc R . . . . C7 C 0.4966(5) 0.6364(6) 0.52516(13) 0.0424(13) Uani 1 1 d . U . . . H7 H 0.550045 0.608597 0.512582 0.051 Uiso 1 1 calc R . . . . C8 C 0.4652(5) 0.7665(7) 0.53032(13) 0.0438(13) Uani 1 1 d . U . . . H8 H 0.491568 0.847362 0.521673 0.053 Uiso 1 1 calc R . . . . C9 C 0.3876(5) 0.7630(6) 0.54862(13) 0.0406(13) Uani 1 1 d . U . . . H9 H 0.350192 0.841159 0.555605 0.049 Uiso 1 1 calc R . . . . C10 C 0.3707(5) 0.6288(6) 0.55577(12) 0.0367(11) Uani 1 1 d . U . . . C11 C 0.2908(5) 0.5797(6) 0.57380(11) 0.0378(12) Uani 1 1 d . U . . . H11A H 0.283261 0.483108 0.571802 0.045 Uiso 1 1 calc R . . . . H11B H 0.217438 0.619483 0.568345 0.045 Uiso 1 1 calc R . . . . C12 C 0.2514(6) 0.5545(8) 0.62098(13) 0.0543(14) Uani 1 1 d . U . . . H12A H 0.174622 0.582031 0.614954 0.065 Uiso 1 1 calc R . . . . H12B H 0.254511 0.457291 0.619996 0.065 Uiso 1 1 calc R . . . . C13 C 0.2815(8) 0.5962(10) 0.64898(17) 0.0813(12) Uani 1 1 d . U . . . C14 C 0.2283(8) 0.7072(10) 0.65826(17) 0.0828(18) Uani 1 1 d . U . . . H14 H 0.173575 0.751431 0.646477 0.099 Uiso 1 1 calc R . . . . C15 C 0.2538(8) 0.7522(11) 0.68386(18) 0.0904(14) Uani 1 1 d . U . . . H15 H 0.215369 0.825341 0.690050 0.108 Uiso 1 1 calc R . . . . C16 C 0.3335(8) 0.6926(11) 0.70021(18) 0.0813(12) Uani 1 1 d . U . . . C17 C 0.3859(8) 0.5806(11) 0.69357(18) 0.0904(14) Uani 1 1 d . U . . . H17 H 0.438173 0.537526 0.706183 0.108 Uiso 1 1 calc R . . . . C18 C 0.3582(8) 0.5290(11) 0.66605(18) 0.0887(18) Uani 1 1 d . U . . . H18 H 0.392466 0.451689 0.660337 0.106 Uiso 1 1 calc R . . . . C19 C 0.4244(10) 0.7742(13) 0.7675(2) 0.109(2) Uani 1 1 d . U . . . C20 C 0.3775(9) 0.8854(12) 0.7761(2) 0.105(2) Uani 1 1 d . U . . . H20 H 0.325001 0.932420 0.764199 0.126 Uiso 1 1 calc R . . . . C21 C 0.4066(9) 0.9310(13) 0.80259(19) 0.105(2) Uani 1 1 d . U . . . H21 H 0.373762 1.009487 0.808196 0.126 Uiso 1 1 calc R . . . . C22 C 0.4787(9) 0.8673(12) 0.8199(2) 0.105(2) Uani 1 1 d . U . . . C23 C 0.5219(9) 0.7498(13) 0.8115(2) 0.115(2) Uani 1 1 d . U . . . H23 H 0.568752 0.698326 0.823865 0.138 Uiso 1 1 calc R . . . . C24 C 0.4968(10) 0.7065(13) 0.7848(2) 0.116(2) Uani 1 1 d . U . . . H24 H 0.530806 0.629370 0.778898 0.140 Uiso 1 1 calc R . . . . C25 C 0.516(3) 0.896(3) 0.8485(9) 0.105(3) Uani 0.45(3) 1 d D U P A 1 H25A H 0.566278 0.826085 0.856216 0.126 Uiso 0.45(3) 1 calc R . P A 1 H25B H 0.451603 0.899594 0.858784 0.126 Uiso 0.45(3) 1 calc R . P A 1 C26 C 0.577(3) 1.031(3) 0.8505(6) 0.115(6) Uani 0.45(3) 1 d D U P A 1 H26A H 0.601658 1.050130 0.869444 0.173 Uiso 0.45(3) 1 calc R . P A 1 H26B H 0.640827 1.026495 0.840466 0.173 Uiso 0.45(3) 1 calc R . P A 1 H26C H 0.526457 1.099808 0.843027 0.173 Uiso 0.45(3) 1 calc R . P A 1 C25' C 0.497(2) 0.919(3) 0.8488(8) 0.105(3) Uani 0.55(3) 1 d . U P A 2 H25C H 0.456015 1.002739 0.850175 0.126 Uiso 0.55(3) 1 calc R . P A 2 H25D H 0.469647 0.854619 0.861220 0.126 Uiso 0.55(3) 1 calc R . P A 2 C26' C 0.6123(18) 0.941(3) 0.8557(4) 0.108(6) Uani 0.55(3) 1 d . U P A 2 H26D H 0.625909 0.974005 0.874157 0.162 Uiso 0.55(3) 1 calc R . P A 2 H26E H 0.651966 0.857550 0.854374 0.162 Uiso 0.55(3) 1 calc R . P A 2 H26F H 0.638383 1.005135 0.843369 0.162 Uiso 0.55(3) 1 calc R . P A 2 C27 C 0.5402(6) 0.8587(7) 0.63226(18) 0.0683(16) Uani 1 1 d . U . . . H27A H 0.550121 0.817442 0.650275 0.082 Uiso 1 1 calc R . . . . H27B H 0.576660 0.945896 0.633598 0.082 Uiso 1 1 calc R . . . . C28 C 0.5904(6) 0.7766(7) 0.61328(18) 0.0648(16) Uani 1 1 d . U . . . H28A H 0.562926 0.802634 0.594652 0.078 Uiso 1 1 calc R . . . . H28B H 0.671601 0.787471 0.615876 0.078 Uiso 1 1 calc R . . . . C29 C 0.6217(6) 0.5530(7) 0.60365(17) 0.0618(15) Uani 1 1 d . U . . . H29A H 0.701563 0.573478 0.606800 0.074 Uiso 1 1 calc R . . . . H29B H 0.597507 0.559419 0.584128 0.074 Uiso 1 1 calc R . . . . C30 C 0.6011(6) 0.4184(7) 0.61339(18) 0.0641(16) Uani 1 1 d . U . . . H30A H 0.640366 0.353184 0.603332 0.077 Uiso 1 1 calc R . . . . H30B H 0.629356 0.410971 0.632675 0.077 Uiso 1 1 calc R . . . . C31 C 0.4603(6) 0.2545(6) 0.61169(16) 0.0588(15) Uani 1 1 d . U . . . H31A H 0.393951 0.244351 0.621141 0.071 Uiso 1 1 calc R . . . . H31B H 0.522442 0.209018 0.622398 0.071 Uiso 1 1 calc R . . . . C32 C 0.4396(6) 0.1926(7) 0.58467(16) 0.0559(15) Uani 1 1 d . U . . . H32A H 0.499681 0.214686 0.573799 0.067 Uiso 1 1 calc R . . . . H32B H 0.435570 0.095703 0.586333 0.067 Uiso 1 1 calc R . . . . C33 C 0.2981(6) 0.1990(6) 0.54738(15) 0.0520(13) Uani 1 1 d . U . . . C34 C 0.3569(7) 0.1254(7) 0.53098(16) 0.0629(16) Uani 1 1 d . U . . . H34 H 0.431242 0.101716 0.536790 0.075 Uiso 1 1 calc R . . . . C35 C 0.3070(7) 0.0857(8) 0.50571(17) 0.0690(17) Uani 1 1 d . U . . . H35 H 0.348460 0.036945 0.494214 0.083 Uiso 1 1 calc R . . . . C36 C 0.1999(7) 0.1159(7) 0.49743(16) 0.0653(16) Uani 1 1 d . U . . . H36 H 0.165751 0.086009 0.480494 0.078 Uiso 1 1 calc R . . . . C37 C 0.1399(7) 0.1917(7) 0.51409(15) 0.0589(15) Uani 1 1 d . U . . . H37 H 0.065410 0.214506 0.508211 0.071 Uiso 1 1 calc R . . . . C38 C 0.1882(6) 0.2333(6) 0.53886(15) 0.0502(13) Uani 1 1 d . U . . . C39 C 0.0214(5) 0.3226(6) 0.55170(15) 0.0525(14) Uani 1 1 d . U . . . H39A H -0.015349 0.236248 0.548478 0.063 Uiso 1 1 calc R . . . . H39B H 0.003609 0.377406 0.535438 0.063 Uiso 1 1 calc R . . . . C40 C -0.0185(6) 0.3875(6) 0.57504(16) 0.0536(14) Uani 1 1 d . U . . . H40A H -0.100154 0.384429 0.572801 0.064 Uiso 1 1 calc R . . . . H40B H 0.007937 0.336710 0.591402 0.064 Uiso 1 1 calc R . . . . C41 C -0.0562(6) 0.6123(6) 0.56493(17) 0.0564(15) Uani 1 1 d . U . . . H41A H -0.132363 0.596801 0.569198 0.068 Uiso 1 1 calc R . . . . H41B H -0.055535 0.599072 0.545388 0.068 Uiso 1 1 calc R . . . . C42 C -0.0226(6) 0.7496(7) 0.57220(17) 0.0565(15) Uani 1 1 d . U . . . H42A H -0.078570 0.811584 0.563579 0.068 Uiso 1 1 calc R . . . . H42B H -0.018472 0.761075 0.591903 0.068 Uiso 1 1 calc R . . . . C43 C 0.1014(6) 0.9139(6) 0.56222(16) 0.0567(15) Uani 1 1 d . U . . . H43A H 0.036935 0.956239 0.551760 0.068 Uiso 1 1 calc R . . . . H43B H 0.165829 0.927117 0.552221 0.068 Uiso 1 1 calc R . . . . C44 C 0.1236(6) 0.9821(6) 0.58894(15) 0.0558(15) Uani 1 1 d . U . . . H44A H 0.127985 1.078321 0.586240 0.067 Uiso 1 1 calc R . . . . H44B H 0.062737 0.964155 0.599856 0.067 Uiso 1 1 calc R . . . . C45 C 0.2627(7) 0.9951(7) 0.62652(16) 0.0609(14) Uani 1 1 d . U . . . C46 C 0.2011(8) 1.0821(8) 0.63954(18) 0.0756(17) Uani 1 1 d . U . . . H46 H 0.129103 1.106219 0.631730 0.091 Uiso 1 1 calc R . . . . C47 C 0.2446(9) 1.1351(9) 0.6643(2) 0.0894(19) Uani 1 1 d . U . . . H47 H 0.201137 1.192996 0.673556 0.107 Uiso 1 1 calc R . . . . C48 C 0.3496(9) 1.1039(9) 0.6752(2) 0.091(2) Uani 1 1 d . U . . . H48 H 0.379734 1.141903 0.691765 0.109 Uiso 1 1 calc R . . . . C49 C 0.4123(8) 1.0162(8) 0.66192(18) 0.0812(18) Uani 1 1 d . U . . . H49 H 0.484700 0.992937 0.669606 0.097 Uiso 1 1 calc R . . . . C50 C 0.3696(7) 0.9639(7) 0.63795(17) 0.0643(15) Uani 1 1 d . U . . . F1 F 0.2451(5) 0.7807(4) 0.41747(12) 0.0986(18) Uani 1 1 d . U . . . F2 F 0.2806(5) 0.9043(6) 0.38207(13) 0.124(2) Uani 1 1 d . U . . . F3 F 0.1848(4) 1.0688(4) 0.39772(12) 0.0957(17) Uani 1 1 d . U . . . F4 F 0.1462(4) 0.9415(5) 0.43200(10) 0.0888(16) Uani 1 1 d . U . . . F5 F 0.1040(5) 0.8757(6) 0.39021(14) 0.123(2) Uani 1 1 d . U . . . F6 F 0.3214(5) 0.9709(6) 0.42348(16) 0.131(2) Uani 1 1 d . U . . . Fe1 Fe 0.33051(7) 0.65622(9) 0.51598(2) 0.0396(3) Uani 1 1 d . U . . . N1 N 0.3269(4) 0.6121(5) 0.60254(10) 0.0407(11) Uani 1 1 d . U . . . H1A H 0.328833 0.701061 0.604581 0.049 Uiso 1 1 calc R . . . . H1B H 0.396469 0.580870 0.607172 0.049 Uiso 1 1 calc R . . . . O1 O 0.4241(4) 0.8744(4) 0.62333(11) 0.0587(12) Uani 1 1 d . U . . . O2 O 0.5620(4) 0.6417(4) 0.61775(11) 0.0593(12) Uani 1 1 d . U . . . O3 O 0.4860(4) 0.3922(4) 0.60966(11) 0.0595(12) Uani 1 1 d . U . . . O4 O 0.3374(4) 0.2435(4) 0.57244(10) 0.0522(11) Uani 1 1 d . U . . . O5 O 0.1371(4) 0.3050(4) 0.55695(9) 0.0499(11) Uani 1 1 d . U . . . O6 O 0.0159(4) 0.5223(4) 0.57913(10) 0.0547(11) Uani 1 1 d . U . . . O7 O 0.0807(4) 0.7779(4) 0.56377(10) 0.0551(11) Uani 1 1 d . U . . . O8 O 0.2266(4) 0.9342(4) 0.60274(10) 0.0534(11) Uani 1 1 d . U . . . P1 P 0.21385(18) 0.92449(19) 0.40690(5) 0.0611(6) Uani 1 1 d . U . . . N2 N 0.3499(7) 0.7683(10) 0.72886(18) 0.1048(19) Uani 1 1 d . U . . . N3 N 0.4098(8) 0.6945(11) 0.74050(19) 0.117(2) Uani 1 1 d . U . . . 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 C1 0.055(3) 0.068(3) 0.050(3) 0.002(3) -0.008(3) 0.007(3) C2 0.050(3) 0.072(3) 0.046(3) 0.007(3) -0.003(3) -0.007(3) C3 0.060(3) 0.059(3) 0.044(3) 0.005(3) -0.008(3) -0.006(3) C4 0.061(3) 0.061(3) 0.044(3) 0.004(3) -0.004(3) 0.000(3) C5 0.062(3) 0.059(3) 0.047(3) 0.007(3) -0.007(3) 0.000(3) C6 0.029(2) 0.045(3) 0.044(3) -0.002(2) 0.004(2) 0.006(2) C7 0.032(3) 0.052(3) 0.044(3) -0.007(2) 0.007(2) 0.003(2) C8 0.040(3) 0.046(3) 0.047(3) -0.001(3) 0.008(2) -0.003(2) C9 0.040(3) 0.037(3) 0.046(3) -0.003(2) 0.007(2) 0.002(2) C10 0.035(2) 0.037(2) 0.039(2) -0.003(2) 0.007(2) 0.002(2) C11 0.040(3) 0.041(3) 0.032(3) -0.004(2) 0.003(2) -0.003(2) C12 0.053(3) 0.070(3) 0.041(3) -0.002(3) 0.012(2) -0.010(3) C13 0.083(3) 0.108(3) 0.055(2) -0.005(2) 0.013(2) -0.018(2) C14 0.095(4) 0.103(4) 0.052(3) -0.007(3) 0.013(3) -0.019(3) C15 0.094(3) 0.118(3) 0.059(3) -0.004(3) 0.010(2) -0.014(3) C16 0.083(3) 0.108(3) 0.055(2) -0.005(2) 0.013(2) -0.018(2) C17 0.094(3) 0.118(3) 0.059(3) -0.004(3) 0.010(2) -0.014(3) C18 0.086(4) 0.121(4) 0.060(3) -0.007(3) 0.012(3) -0.006(3) C19 0.115(4) 0.140(5) 0.072(4) -0.020(3) 0.004(3) 0.002(4) C20 0.112(4) 0.138(5) 0.063(4) -0.021(4) 0.002(4) 0.004(4) C21 0.113(5) 0.137(5) 0.063(4) -0.024(4) 0.001(4) 0.006(4) C22 0.113(4) 0.137(5) 0.062(3) -0.030(4) 0.002(3) 0.008(4) C23 0.124(5) 0.143(5) 0.075(4) -0.031(4) -0.001(4) 0.012(4) C24 0.126(5) 0.142(5) 0.078(4) -0.032(4) 0.003(4) 0.009(4) C25 0.113(6) 0.138(6) 0.062(4) -0.030(5) 0.001(5) 0.007(5) C26 0.109(11) 0.145(12) 0.087(10) -0.034(11) -0.009(10) 0.008(11) C25' 0.113(6) 0.138(6) 0.061(4) -0.030(5) 0.001(5) 0.008(5) C26' 0.112(10) 0.138(12) 0.068(9) -0.021(10) -0.013(9) -0.002(10) C27 0.063(3) 0.045(3) 0.094(4) -0.009(3) -0.004(3) -0.012(3) C28 0.051(3) 0.046(3) 0.096(4) 0.001(3) 0.005(3) -0.009(3) C29 0.042(3) 0.054(3) 0.090(4) -0.009(3) 0.009(3) -0.002(3) C30 0.045(3) 0.050(3) 0.094(4) -0.011(3) -0.001(3) 0.005(3) C31 0.049(3) 0.037(3) 0.086(3) -0.002(3) -0.010(3) 0.006(3) C32 0.049(3) 0.039(3) 0.077(3) -0.003(3) -0.002(3) 0.008(2) C33 0.060(3) 0.033(2) 0.064(3) -0.004(2) 0.009(2) -0.007(2) C34 0.075(3) 0.044(3) 0.072(3) -0.008(3) 0.019(3) -0.014(3) C35 0.092(4) 0.051(3) 0.067(3) -0.009(3) 0.023(3) -0.016(3) C36 0.092(4) 0.047(3) 0.058(3) -0.004(3) 0.014(3) -0.015(3) C37 0.076(3) 0.040(3) 0.059(3) 0.001(3) 0.004(3) -0.010(3) C38 0.060(3) 0.031(2) 0.058(3) -0.002(2) 0.003(2) -0.008(2) C39 0.047(3) 0.037(3) 0.069(3) 0.005(3) -0.009(3) -0.003(2) C40 0.046(3) 0.038(3) 0.074(3) 0.007(3) -0.004(3) -0.004(2) C41 0.045(3) 0.040(3) 0.083(3) 0.001(3) 0.004(3) 0.005(2) C42 0.046(3) 0.040(3) 0.084(3) -0.003(3) 0.009(3) 0.007(3) C43 0.057(3) 0.032(3) 0.083(3) 0.004(3) 0.014(3) 0.006(3) C44 0.059(3) 0.032(3) 0.078(3) -0.002(3) 0.012(3) 0.011(3) C45 0.074(3) 0.038(3) 0.071(3) -0.012(2) 0.011(3) -0.003(3) C46 0.091(4) 0.055(3) 0.081(4) -0.024(3) 0.012(3) 0.001(3) C47 0.110(4) 0.067(4) 0.091(4) -0.035(3) 0.011(4) 0.003(4) C48 0.113(4) 0.068(4) 0.088(4) -0.032(3) 0.000(4) -0.002(4) C49 0.099(4) 0.058(3) 0.083(4) -0.020(3) -0.003(3) -0.002(3) C50 0.077(3) 0.039(3) 0.075(3) -0.014(2) 0.003(3) -0.006(3) F1 0.127(4) 0.049(3) 0.134(5) 0.032(3) 0.073(4) 0.030(3) F2 0.162(5) 0.098(4) 0.135(5) 0.047(4) 0.108(4) 0.064(4) F3 0.106(4) 0.055(3) 0.138(5) 0.041(3) 0.064(3) 0.027(3) F4 0.108(4) 0.078(3) 0.091(4) 0.030(3) 0.058(3) 0.040(3) F5 0.121(5) 0.108(5) 0.137(5) -0.003(4) 0.005(4) -0.020(4) F6 0.085(4) 0.111(5) 0.192(7) 0.028(5) -0.007(4) -0.004(3) Fe1 0.0428(5) 0.0401(5) 0.0351(5) 0.0019(4) 0.0015(4) 0.0013(4) N1 0.041(2) 0.046(2) 0.035(2) 0.001(2) 0.007(2) -0.003(2) O1 0.058(2) 0.038(2) 0.078(3) -0.010(2) -0.002(2) -0.008(2) O2 0.049(2) 0.040(2) 0.089(3) -0.003(2) 0.010(2) -0.002(2) O3 0.045(2) 0.038(2) 0.091(3) -0.007(2) -0.010(2) 0.0045(19) O4 0.048(2) 0.039(2) 0.068(3) -0.009(2) 0.000(2) 0.0039(19) O5 0.050(2) 0.034(2) 0.063(3) -0.0034(19) -0.005(2) -0.0012(18) O6 0.046(2) 0.038(2) 0.078(3) 0.001(2) -0.001(2) -0.0002(19) O7 0.052(2) 0.035(2) 0.080(3) 0.001(2) 0.015(2) 0.0076(19) O8 0.061(2) 0.032(2) 0.068(3) -0.006(2) 0.010(2) 0.0057(19) P1 0.0634(13) 0.0442(11) 0.0827(15) 0.0189(10) 0.0381(11) 0.0139(10) N2 0.104(4) 0.128(4) 0.083(4) 0.002(3) 0.013(3) -0.007(4) N3 0.114(4) 0.142(5) 0.092(4) 0.001(4) 0.003(4) -0.001(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 H1 1.0000 . ? C1 C2 1.375(10) . ? C1 C5 1.423(10) . ? C1 Fe1 2.019(7) . ? C2 H2 1.0000 . ? C2 C3 1.431(10) . ? C2 Fe1 2.017(7) . ? C3 H3 1.0000 . ? C3 C4 1.401(10) . ? C3 Fe1 2.034(7) . ? C4 H4 1.0000 . ? C4 C5 1.412(10) . ? C4 Fe1 2.043(7) . ? C5 H5 1.0000 . ? C5 Fe1 2.054(7) . ? C6 H6 1.0000 . ? C6 C7 1.421(9) . ? C6 C10 1.405(8) . ? C6 Fe1 2.020(6) . ? C7 H7 1.0000 . ? C7 C8 1.409(9) . ? C7 Fe1 2.034(6) . ? C8 H8 1.0000 . ? C8 C9 1.395(9) . ? C8 Fe1 2.048(6) . ? C9 H9 1.0000 . ? C9 C10 1.432(8) . ? C9 Fe1 2.017(6) . ? C10 C11 1.492(8) . ? C10 Fe1 2.016(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 N1 1.492(7) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.470(10) . ? C12 N1 1.500(8) . ? C13 C14 1.408(13) . ? C13 C18 1.373(12) . ? C14 H14 0.9500 . ? C14 C15 1.363(12) . ? C15 H15 0.9500 . ? C15 C16 1.340(13) . ? C16 C17 1.366(13) . ? C16 N2 1.621(12) . ? C17 H17 0.9500 . ? C17 C18 1.477(12) . ? C18 H18 0.9500 . ? C19 C20 1.359(15) . ? C19 C24 1.348(15) . ? C19 N3 1.571(14) . ? C20 H20 0.9500 . ? C20 C21 1.413(13) . ? C21 H21 0.9500 . ? C21 C22 1.327(14) . ? C22 C23 1.391(15) . ? C22 C25 1.48(5) . ? C22 C25' 1.53(4) . ? C23 H23 0.9500 . ? C23 C24 1.408(13) . ? C24 H24 0.9500 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C26 1.55(2) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C25' H25C 0.9900 . ? C25' H25D 0.9900 . ? C25' C26' 1.43(3) . ? C26' H26D 0.9800 . ? C26' H26E 0.9800 . ? C26' H26F 0.9800 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.454(11) . ? C27 O1 1.444(8) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 O2 1.438(8) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.484(10) . ? C29 O2 1.402(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 O3 1.419(8) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C32 1.487(10) . ? C31 O3 1.441(8) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 O4 1.420(7) . ? C33 C34 1.375(10) . ? C33 C38 1.402(9) . ? C33 O4 1.367(8) . ? C34 H34 0.9500 . ? C34 C35 1.398(11) . ? C35 H35 0.9500 . ? C35 C36 1.359(11) . ? C36 H36 0.9500 . ? C36 C37 1.404(11) . ? C37 H37 0.9500 . ? C37 C38 1.376(10) . ? C38 O5 1.370(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C40 1.475(10) . ? C39 O5 1.416(7) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 O6 1.441(8) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 C42 1.488(9) . ? C41 O6 1.403(8) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C42 O7 1.406(8) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C43 C44 1.504(10) . ? C43 O7 1.410(8) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C44 O8 1.445(8) . ? C45 C46 1.375(11) . ? C45 C50 1.397(11) . ? C45 O8 1.368(8) . ? C46 H46 0.9500 . ? C46 C47 1.397(12) . ? C47 H47 0.9500 . ? C47 C48 1.369(12) . ? C48 H48 0.9500 . ? C48 C49 1.394(12) . ? C49 H49 0.9500 . ? C49 C50 1.360(11) . ? C50 O1 1.387(9) . ? F1 P1 1.585(5) . ? F2 P1 1.579(5) . ? F3 P1 1.565(5) . ? F4 P1 1.594(5) . ? F5 P1 1.573(6) . ? F6 P1 1.542(6) . ? N1 H1A 0.9100 . ? N1 H1B 0.9100 . ? N2 N3 1.156(11) . ? 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 C2 C1 H1 125.3 . . ? C2 C1 C5 109.5(7) . . ? C2 C1 Fe1 70.0(4) . . ? C5 C1 H1 125.3 . . ? C5 C1 Fe1 70.9(4) . . ? Fe1 C1 H1 125.3 . . ? C1 C2 H2 126.1 . . ? C1 C2 C3 107.8(7) . . ? C1 C2 Fe1 70.2(4) . . ? C3 C2 H2 126.1 . . ? C3 C2 Fe1 69.9(4) . . ? Fe1 C2 H2 126.1 . . ? C2 C3 H3 126.3 . . ? C2 C3 Fe1 68.7(4) . . ? C4 C3 C2 107.5(7) . . ? C4 C3 H3 126.3 . . ? C4 C3 Fe1 70.2(4) . . ? Fe1 C3 H3 126.3 . . ? C3 C4 H4 125.6 . . ? C3 C4 C5 108.8(7) . . ? C3 C4 Fe1 69.6(4) . . ? C5 C4 H4 125.6 . . ? C5 C4 Fe1 70.3(4) . . ? Fe1 C4 H4 125.6 . . ? C1 C5 H5 126.7 . . ? C1 C5 Fe1 68.2(4) . . ? C4 C5 C1 106.5(7) . . ? C4 C5 H5 126.7 . . ? C4 C5 Fe1 69.4(4) . . ? Fe1 C5 H5 126.7 . . ? C7 C6 H6 125.6 . . ? C7 C6 Fe1 70.0(4) . . ? C10 C6 H6 125.6 . . ? C10 C6 C7 108.8(6) . . ? C10 C6 Fe1 69.5(3) . . ? Fe1 C6 H6 125.6 . . ? C6 C7 H7 126.3 . . ? C6 C7 Fe1 69.0(3) . . ? C8 C7 C6 107.4(6) . . ? C8 C7 H7 126.3 . . ? C8 C7 Fe1 70.3(4) . . ? Fe1 C7 H7 126.3 . . ? C7 C8 H8 125.7 . . ? C7 C8 Fe1 69.3(4) . . ? C9 C8 C7 108.5(6) . . ? C9 C8 H8 125.7 . . ? C9 C8 Fe1 68.8(4) . . ? Fe1 C8 H8 125.7 . . ? C8 C9 H9 125.7 . . ? C8 C9 C10 108.5(6) . . ? C8 C9 Fe1 71.1(4) . . ? C10 C9 H9 125.7 . . ? C10 C9 Fe1 69.2(3) . . ? Fe1 C9 H9 125.7 . . ? C6 C10 C9 106.8(5) . . ? C6 C10 C11 126.6(6) . . ? C6 C10 Fe1 69.8(4) . . ? C9 C10 C11 126.5(5) . . ? C9 C10 Fe1 69.3(4) . . ? C11 C10 Fe1 123.1(4) . . ? C10 C11 H11A 109.3 . . ? C10 C11 H11B 109.3 . . ? C10 C11 N1 111.8(5) . . ? H11A C11 H11B 107.9 . . ? N1 C11 H11A 109.3 . . ? N1 C11 H11B 109.3 . . ? H12A C12 H12B 107.9 . . ? C13 C12 H12A 109.2 . . ? C13 C12 H12B 109.2 . . ? C13 C12 N1 111.9(6) . . ? N1 C12 H12A 109.2 . . ? N1 C12 H12B 109.2 . . ? C14 C13 C12 118.3(9) . . ? C18 C13 C12 121.7(9) . . ? C18 C13 C14 120.0(9) . . ? C13 C14 H14 119.4 . . ? C15 C14 C13 121.2(10) . . ? C15 C14 H14 119.4 . . ? C14 C15 H15 120.3 . . ? C16 C15 C14 119.4(11) . . ? C16 C15 H15 120.3 . . ? C15 C16 C17 123.7(9) . . ? C15 C16 N2 109.3(9) . . ? C17 C16 N2 126.8(9) . . ? C16 C17 H17 121.2 . . ? C16 C17 C18 117.5(10) . . ? C18 C17 H17 121.2 . . ? C13 C18 C17 117.9(10) . . ? C13 C18 H18 121.0 . . ? C17 C18 H18 121.0 . . ? C20 C19 N3 133.8(11) . . ? C24 C19 C20 119.4(11) . . ? C24 C19 N3 106.7(11) . . ? C19 C20 H20 120.0 . . ? C19 C20 C21 120.1(11) . . ? C21 C20 H20 120.0 . . ? C20 C21 H21 119.1 . . ? C22 C21 C20 121.8(11) . . ? C22 C21 H21 119.1 . . ? C21 C22 C23 117.8(10) . . ? C21 C22 C25 129.7(18) . . ? C21 C22 C25' 117.3(16) . . ? C23 C22 C25 112.4(17) . . ? C23 C22 C25' 124.4(16) . . ? C22 C23 H23 119.7 . . ? C22 C23 C24 120.6(12) . . ? C24 C23 H23 119.7 . . ? C19 C24 C23 120.1(12) . . ? C19 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C22 C25 H25A 109.8 . . ? C22 C25 H25B 109.8 . . ? C22 C25 C26 109(3) . . ? H25A C25 H25B 108.3 . . ? C26 C25 H25A 109.8 . . ? C26 C25 H25B 109.8 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C25' H25C 110.1 . . ? C22 C25' H25D 110.1 . . ? H25C C25' H25D 108.4 . . ? C26' C25' C22 108(2) . . ? C26' C25' H25C 110.1 . . ? C26' C25' H25D 110.1 . . ? C25' C26' H26D 109.5 . . ? C25' C26' H26E 109.5 . . ? C25' C26' H26F 109.5 . . ? H26D C26' H26E 109.5 . . ? H26D C26' H26F 109.5 . . ? H26E C26' H26F 109.5 . . ? H27A C27 H27B 108.2 . . ? C28 C27 H27A 109.8 . . ? C28 C27 H27B 109.8 . . ? O1 C27 H27A 109.8 . . ? O1 C27 H27B 109.8 . . ? O1 C27 C28 109.5(6) . . ? C27 C28 H28A 110.0 . . ? C27 C28 H28B 110.0 . . ? H28A C28 H28B 108.4 . . ? O2 C28 C27 108.5(7) . . ? O2 C28 H28A 110.0 . . ? O2 C28 H28B 110.0 . . ? H29A C29 H29B 108.4 . . ? C30 C29 H29A 110.1 . . ? C30 C29 H29B 110.1 . . ? O2 C29 H29A 110.1 . . ? O2 C29 H29B 110.1 . . ? O2 C29 C30 108.0(6) . . ? C29 C30 H30A 109.8 . . ? C29 C30 H30B 109.8 . . ? H30A C30 H30B 108.2 . . ? O3 C30 C29 109.5(6) . . ? O3 C30 H30A 109.8 . . ? O3 C30 H30B 109.8 . . ? H31A C31 H31B 108.0 . . ? C32 C31 H31A 109.4 . . ? C32 C31 H31B 109.4 . . ? O3 C31 H31A 109.4 . . ? O3 C31 H31B 109.4 . . ? O3 C31 C32 111.2(6) . . ? C31 C32 H32A 110.4 . . ? C31 C32 H32B 110.4 . . ? H32A C32 H32B 108.6 . . ? O4 C32 C31 106.5(6) . . ? O4 C32 H32A 110.4 . . ? O4 C32 H32B 110.4 . . ? C34 C33 C38 120.0(7) . . ? O4 C33 C34 125.4(7) . . ? O4 C33 C38 114.6(6) . . ? C33 C34 H34 120.1 . . ? C33 C34 C35 119.8(8) . . ? C35 C34 H34 120.1 . . ? C34 C35 H35 119.7 . . ? C36 C35 C34 120.7(8) . . ? C36 C35 H35 119.7 . . ? C35 C36 H36 120.2 . . ? C35 C36 C37 119.5(8) . . ? C37 C36 H36 120.2 . . ? C36 C37 H37 119.7 . . ? C38 C37 C36 120.5(8) . . ? C38 C37 H37 119.7 . . ? C37 C38 C33 119.4(7) . . ? O5 C38 C33 115.1(6) . . ? O5 C38 C37 125.5(7) . . ? H39A C39 H39B 108.3 . . ? C40 C39 H39A 109.9 . . ? C40 C39 H39B 109.9 . . ? O5 C39 H39A 109.9 . . ? O5 C39 H39B 109.9 . . ? O5 C39 C40 108.9(6) . . ? C39 C40 H40A 108.5 . . ? C39 C40 H40B 108.5 . . ? H40A C40 H40B 107.5 . . ? O6 C40 C39 114.9(6) . . ? O6 C40 H40A 108.5 . . ? O6 C40 H40B 108.5 . . ? H41A C41 H41B 108.1 . . ? C42 C41 H41A 109.6 . . ? C42 C41 H41B 109.6 . . ? O6 C41 H41A 109.6 . . ? O6 C41 H41B 109.6 . . ? O6 C41 C42 110.4(6) . . ? C41 C42 H42A 109.6 . . ? C41 C42 H42B 109.6 . . ? H42A C42 H42B 108.1 . . ? O7 C42 C41 110.5(6) . . ? O7 C42 H42A 109.6 . . ? O7 C42 H42B 109.6 . . ? H43A C43 H43B 107.6 . . ? C44 C43 H43A 108.6 . . ? C44 C43 H43B 108.6 . . ? O7 C43 H43A 108.6 . . ? O7 C43 H43B 108.6 . . ? O7 C43 C44 114.7(6) . . ? C43 C44 H44A 109.9 . . ? C43 C44 H44B 109.9 . . ? H44A C44 H44B 108.3 . . ? O8 C44 C43 109.0(5) . . ? O8 C44 H44A 109.9 . . ? O8 C44 H44B 109.9 . . ? C46 C45 C50 119.2(8) . . ? O8 C45 C46 124.5(7) . . ? O8 C45 C50 116.3(7) . . ? C45 C46 H46 120.1 . . ? C45 C46 C47 119.9(9) . . ? C47 C46 H46 120.1 . . ? C46 C47 H47 119.9 . . ? C48 C47 C46 120.2(9) . . ? C48 C47 H47 119.9 . . ? C47 C48 H48 120.1 . . ? C47 C48 C49 119.9(9) . . ? C49 C48 H48 120.1 . . ? C48 C49 H49 120.1 . . ? C50 C49 C48 119.8(9) . . ? C50 C49 H49 120.1 . . ? C49 C50 C45 121.0(8) . . ? C49 C50 O1 124.5(8) . . ? O1 C50 C45 114.5(7) . . ? C1 Fe1 C3 68.0(3) . . ? C1 Fe1 C4 68.0(3) . . ? C1 Fe1 C5 40.9(3) . . ? C1 Fe1 C6 156.3(3) . . ? C1 Fe1 C7 160.9(3) . . ? C1 Fe1 C8 124.3(3) . . ? C2 Fe1 C1 39.8(3) . . ? C2 Fe1 C3 41.4(3) . . ? C2 Fe1 C4 68.4(3) . . ? C2 Fe1 C5 68.3(3) . . ? C2 Fe1 C6 121.2(3) . . ? C2 Fe1 C7 158.5(3) . . ? C2 Fe1 C8 158.3(3) . . ? C3 Fe1 C4 40.2(3) . . ? C3 Fe1 C5 68.0(3) . . ? C3 Fe1 C7 123.1(3) . . ? C3 Fe1 C8 159.6(3) . . ? C4 Fe1 C5 40.3(3) . . ? C4 Fe1 C8 124.8(3) . . ? C6 Fe1 C3 107.2(3) . . ? C6 Fe1 C4 124.3(3) . . ? C6 Fe1 C5 160.9(3) . . ? C6 Fe1 C7 41.0(2) . . ? C6 Fe1 C8 68.2(3) . . ? C7 Fe1 C4 109.4(3) . . ? C7 Fe1 C5 124.9(3) . . ? C7 Fe1 C8 40.4(2) . . ? C8 Fe1 C5 109.5(3) . . ? C9 Fe1 C1 106.9(3) . . ? C9 Fe1 C2 121.5(3) . . ? C9 Fe1 C3 158.6(3) . . ? C9 Fe1 C4 159.1(3) . . ? C9 Fe1 C5 122.6(3) . . ? C9 Fe1 C6 68.7(3) . . ? C9 Fe1 C7 68.4(3) . . ? C9 Fe1 C8 40.1(2) . . ? C10 Fe1 C1 120.4(3) . . ? C10 Fe1 C2 104.8(3) . . ? C10 Fe1 C3 121.6(3) . . ? C10 Fe1 C4 158.8(3) . . ? C10 Fe1 C5 157.7(3) . . ? C10 Fe1 C6 40.8(2) . . ? C10 Fe1 C7 69.1(2) . . ? C10 Fe1 C8 68.8(3) . . ? C10 Fe1 C9 41.6(2) . . ? C11 N1 C12 112.1(5) . . ? C11 N1 H1A 109.2 . . ? C11 N1 H1B 109.2 . . ? C12 N1 H1A 109.2 . . ? C12 N1 H1B 109.2 . . ? H1A N1 H1B 107.9 . . ? C50 O1 C27 115.0(6) . . ? C29 O2 C28 112.7(6) . . ? C30 O3 C31 113.2(5) . . ? C33 O4 C32 118.0(5) . . ? C38 O5 C39 117.8(5) . . ? C41 O6 C40 113.2(5) . . ? C42 O7 C43 113.0(5) . . ? C45 O8 C44 115.8(5) . . ? F1 P1 F4 87.9(3) . . ? F2 P1 F1 91.0(3) . . ? F2 P1 F4 178.8(3) . . ? F3 P1 F1 177.5(4) . . ? F3 P1 F2 90.6(3) . . ? F3 P1 F4 90.6(3) . . ? F3 P1 F5 89.4(3) . . ? F5 P1 F1 92.5(4) . . ? F5 P1 F2 91.5(4) . . ? F5 P1 F4 88.0(3) . . ? F6 P1 F1 86.9(4) . . ? F6 P1 F2 88.8(4) . . ? F6 P1 F3 91.2(3) . . ? F6 P1 F4 91.7(4) . . ? F6 P1 F5 179.3(4) . . ? N3 N2 C16 98.2(10) . . ? N2 N3 C19 95.8(10) . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.686 -0.847 0.250 762.4 171.3 ? 2 0.024 -0.315 0.750 762.4 171.3 ? 3 0.209 0.744 0.057 16.6 0.0 ? 4 0.291 0.244 0.443 16.6 0.0 ? 5 0.709 0.756 0.557 16.6 0.0 ? 6 0.791 0.256 0.943 16.6 0.0 ? _shelx_fab_file ; -14 0 -8 -3.6107 -0.0417 -14 0 -6 4.7821 0.0796 -14 0 -4 -2.5550 -0.0455 -14 0 -2 -1.8389 0.0003 -14 0 0 4.3794 0.0163 -14 0 2 -3.1104 -0.0120 -14 0 4 0.5624 0.0053 -14 0 6 -0.1568 -0.0033 -14 0 8 2.0393 0.0070 -14 0 10 -3.4447 -0.0117 -14 0 12 2.9151 0.0072 -14 0 14 -1.9313 0.0058 -14 0 16 1.2604 -0.0118 -14 0 18 0.1543 0.0045 -14 0 20 -2.9276 0.0031 -14 0 22 4.8367 -0.0024 -14 1 -8 0.1665 -0.1481 -14 1 -7 2.7425 0.0088 -14 1 -6 0.8123 0.0766 -14 1 -5 -8.4120 -0.0237 -14 1 -4 -1.1215 -0.0166 -14 1 -3 13.4111 0.0181 -14 1 -2 -0.1152 -0.0108 -14 1 -1 -15.7215 -0.0088 -14 1 0 1.4631 0.0125 -14 1 1 15.8375 0.0093 -14 1 2 0.0100 -0.0019 -14 1 3 -14.7303 -0.0069 -14 1 4 -5.5250 -0.0042 -14 1 5 12.0461 -0.0084 -14 1 6 12.4631 -0.0045 -14 1 7 -7.5492 0.0232 -14 1 8 -16.0838 0.0147 -14 1 9 2.9825 -0.0211 -14 1 10 13.8003 -0.0061 -14 1 11 -1.3483 0.0051 -14 1 12 -7.3834 -0.0102 -14 1 13 3.4422 0.0108 -14 1 14 1.5354 0.0029 -14 1 15 -6.0748 -0.0155 -14 1 16 0.8449 0.0212 -14 1 17 5.4025 0.0092 -14 1 18 -1.0930 -0.0110 -14 1 19 -1.3472 -0.0051 -14 1 20 1.5903 -0.0566 -14 1 21 -2.2494 0.0172 -14 1 22 -2.7827 0.1300 -14 2 -5 3.4643 -0.1197 -14 2 -4 1.4003 0.0122 -14 2 -3 -8.2251 0.0727 -14 2 -2 -2.4779 -0.0284 -14 2 -1 12.1975 -0.0189 -14 2 0 2.3835 0.0248 -14 2 1 -13.5290 -0.0096 -14 2 2 -1.3299 -0.0007 -14 2 3 11.0624 0.0070 -14 2 4 0.8258 -0.0183 -14 2 5 -4.8284 0.0077 -14 2 6 -1.9542 0.0158 -14 2 7 -2.5762 -0.0083 -14 2 8 4.8772 -0.0023 -14 2 9 6.8611 -0.0044 -14 2 10 -9.1212 -0.0060 -14 2 11 -5.9736 0.0019 -14 2 12 13.0930 0.0083 -14 2 13 2.0851 0.0154 -14 2 14 -14.7133 -0.0115 -14 2 15 0.4718 0.0017 -14 2 16 13.1664 0.0145 -14 2 17 0.1435 -0.0763 -14 2 18 -9.2848 -0.0132 -14 2 19 -1.6818 0.1460 -14 3 1 -4.2063 -0.0915 -14 3 2 -1.2883 0.0303 -14 3 3 4.1371 0.0612 -14 3 4 -2.2193 -0.0133 -14 3 5 -0.8155 -0.0047 -14 3 6 6.3692 -0.0054 -14 3 7 -1.8541 -0.0221 -14 3 8 -7.6796 0.0187 -14 3 9 1.4727 -0.0034 -14 3 10 5.0314 -0.0239 -14 3 11 0.2614 0.0529 -14 3 12 -1.1835 0.0238 -14 3 13 -0.2762 -0.0902 -13 0 -11 1.5158 -0.2074 -13 0 -9 -0.5450 0.0927 -13 0 -7 0.5764 -0.0080 -13 0 -5 -0.3514 0.0001 -13 0 -3 -0.3677 -0.0246 -13 0 -1 0.8603 0.0179 -13 0 1 0.6907 0.0184 -13 0 3 -2.9475 -0.0354 -13 0 5 2.3697 0.0160 -13 0 7 1.5029 0.0086 -13 0 9 -5.8678 -0.0113 -13 0 11 6.3549 -0.0010 -13 0 13 -2.5020 0.0100 -13 0 15 -1.4943 -0.0088 -13 0 17 2.9731 -0.0000 -13 0 19 -2.3515 0.0069 -13 0 21 1.2506 -0.0021 -13 0 23 1.0383 -0.0080 -13 0 25 -5.6059 0.0053 -13 0 27 9.8636 0.0084 -13 0 29 -10.1534 -0.0062 -13 0 31 5.5907 -0.0210 -13 1 -12 -0.5203 -0.0004 -13 1 -11 5.5139 -0.0178 -13 1 -10 4.4281 0.0293 -13 1 -9 -2.6354 -0.0315 -13 1 -8 -7.3158 -0.0588 -13 1 -7 0.5921 0.0459 -13 1 -6 6.0188 0.0635 -13 1 -5 0.0318 -0.0254 -13 1 -4 -0.5343 -0.0400 -13 1 -3 -0.6944 0.0034 -13 1 -2 -5.7569 0.0111 -13 1 -1 2.3891 0.0045 -13 1 0 8.9645 0.0047 -13 1 1 -3.7181 -0.0040 -13 1 2 -7.8772 -0.0067 -13 1 3 3.1321 0.0007 -13 1 4 3.6583 0.0026 -13 1 5 0.4588 0.0017 -13 1 6 1.2625 -0.0000 -13 1 7 -5.0237 0.0024 -13 1 8 -4.2083 0.0024 -13 1 9 7.2635 -0.0066 -13 1 10 3.6802 -0.0041 -13 1 11 -6.0945 -0.0048 -13 1 12 -0.0494 -0.0001 -13 1 13 2.2864 0.0242 -13 1 14 -3.9738 0.0039 -13 1 15 1.1683 -0.0204 -13 1 16 5.1956 0.0015 -13 1 17 -2.1843 -0.0079 -13 1 18 -2.7859 -0.0120 -13 1 19 1.5772 0.0151 -13 1 20 -0.8328 0.0184 -13 1 21 -1.1445 0.0240 -13 1 22 2.1733 -0.0200 -13 1 23 1.7949 -0.0625 -13 1 24 -0.6389 0.0168 -13 1 25 -1.7961 0.0388 -13 1 26 -0.8376 -0.0040 -13 1 27 0.2721 0.0382 -13 1 28 -0.5992 -0.0136 -13 1 29 1.6724 -0.1037 -13 1 30 4.1351 0.0199 -13 1 31 -2.4096 0.1170 -13 1 32 -6.2067 -0.0116 -13 2 -12 2.2274 -0.0398 -13 2 -11 -1.4060 0.0245 -13 2 -10 -4.3426 0.0379 -13 2 -9 2.1275 -0.0038 -13 2 -8 5.7593 0.0170 -13 2 -7 0.4118 -0.0068 -13 2 -6 -4.9467 -0.0695 -13 2 -5 -3.7278 -0.0042 -13 2 -4 2.9981 0.0654 -13 2 -3 4.1636 0.0105 -13 2 -2 -2.0080 -0.0221 -13 2 -1 -2.3062 0.0010 -13 2 0 2.4490 -0.0088 -13 2 1 1.0458 -0.0105 -13 2 2 -2.7000 0.0100 -13 2 3 -2.5959 0.0035 -13 2 4 1.5009 -0.0003 -13 2 5 6.1586 0.0059 -13 2 6 -0.2500 -0.0025 -13 2 7 -8.1235 -0.0022 -13 2 8 0.2426 -0.0024 -13 2 9 6.5399 -0.0047 -13 2 10 -0.9563 0.0028 -13 2 11 -2.1381 -0.0005 -13 2 12 0.9345 0.0136 -13 2 13 -2.1539 0.0102 -13 2 14 0.2879 -0.0351 -13 2 15 3.8478 -0.0085 -13 2 16 -1.5319 0.0278 -13 2 17 -4.2722 0.0006 -13 2 18 2.1988 0.0145 -13 2 19 5.5592 -0.0037 -13 2 20 -2.6794 -0.0448 -13 2 21 -7.4117 0.0169 -13 2 22 3.1973 0.0242 -13 2 23 6.7927 -0.0223 -13 2 24 -3.0141 0.0152 -13 2 25 -2.3477 0.0138 -13 2 26 1.2249 -0.0121 -13 2 27 -2.6078 -0.0020 -13 2 28 1.4080 -0.0380 -13 2 29 4.3245 -0.0042 -13 2 30 -2.8376 0.0832 -13 2 31 -2.1175 0.0028 -13 3 -12 0.0768 -0.0556 -13 3 -11 -3.5984 -0.0071 -13 3 -10 1.5392 -0.0083 -13 3 -9 3.2747 -0.0117 -13 3 -8 -2.4910 0.0227 -13 3 -7 -3.3150 0.0238 -13 3 -6 1.3411 0.0101 -13 3 -5 5.2666 -0.0211 -13 3 -4 0.3553 -0.0383 -13 3 -3 -7.6200 0.0158 -13 3 -2 1.0794 0.0378 -13 3 -1 8.4648 -0.0146 -13 3 0 -6.2117 -0.0274 -13 3 1 -7.7986 0.0100 -13 3 2 11.1072 0.0173 -13 3 3 5.4850 0.0002 -13 3 4 -11.0158 0.0034 -13 3 5 -1.5290 -0.0065 -13 3 6 6.2144 -0.0255 -13 3 7 -2.6613 0.0040 -13 3 8 -1.4355 0.0193 -13 3 9 4.3163 0.0009 -13 3 10 -0.3546 0.0156 -13 3 11 -2.0679 -0.0033 -13 3 12 0.2864 -0.0437 -13 3 13 -1.3738 0.0036 -13 3 14 -1.2634 0.0442 -13 3 15 2.7297 -0.0021 -13 3 16 3.3518 -0.0303 -13 3 17 -1.6386 -0.0031 -13 3 18 -4.0116 0.0170 -13 3 19 0.0284 0.0105 -13 3 20 2.5616 -0.0064 -13 3 21 0.4964 -0.0147 -13 3 22 -1.7334 0.0049 -13 3 23 -0.3752 0.0103 -13 3 24 4.5668 -0.0183 -13 3 25 0.2135 -0.0001 -13 3 26 -9.7885 0.0344 -13 3 27 -0.4762 -0.0037 -13 3 28 12.4244 -0.0386 -13 4 -11 -1.2862 0.0997 -13 4 -10 7.1462 -0.0105 -13 4 -9 2.0583 -0.0494 -13 4 -8 -6.0338 -0.0073 -13 4 -7 -0.1796 -0.0069 -13 4 -6 4.5509 0.0165 -13 4 -5 -2.6049 0.0161 -13 4 -4 -5.7336 -0.0117 -13 4 -3 2.6423 0.0037 -13 4 -2 7.0829 0.0065 -13 4 -1 1.0189 -0.0054 -13 4 0 -4.7230 -0.0076 -13 4 1 -4.2244 -0.0107 -13 4 2 0.6005 0.0081 -13 4 3 2.1424 0.0114 -13 4 4 -0.8442 -0.0039 -13 4 5 4.3204 0.0044 -13 4 6 6.6095 -0.0015 -13 4 7 -9.3768 -0.0087 -13 4 8 -9.8700 0.0046 -13 4 9 9.2301 -0.0040 -13 4 10 2.9012 -0.0024 -13 4 11 -5.6683 0.0116 -13 4 12 11.8194 -0.0084 -13 4 14 -23.4450 0.0195 -13 4 19 5.4179 -0.0060 -13 5 -3 -1.8062 0.0922 -13 5 -2 0.6992 0.0088 -13 5 -1 -1.8652 -0.0513 -13 5 0 5.4888 0.0120 -13 5 1 3.6146 0.0109 -13 5 2 -11.0470 -0.0029 -13 5 3 -1.8486 0.0055 -13 5 4 12.1677 -0.0163 -13 5 5 -0.8799 -0.0032 -13 5 6 -9.5916 0.0149 -13 5 7 1.0857 -0.0054 -13 5 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-0.0919 0.0133 0 10 8 1.2838 -0.0000 0 10 9 -1.2199 -0.0149 0 10 10 -0.6525 -0.0007 0 10 11 1.6370 0.0025 0 10 12 -0.8570 0.0062 0 10 13 -1.0111 0.0010 0 10 14 2.5888 -0.0134 0 10 15 -0.4924 0.0082 0 10 16 -2.9438 0.0117 0 10 17 2.4507 -0.0071 0 10 18 1.2870 -0.0033 0 10 19 -3.2761 -0.0095 0 10 20 0.8749 0.0086 0 10 21 2.2253 0.0139 0 10 22 -2.4591 -0.0362 0 10 23 -0.7999 0.0107 0 10 24 3.1170 0.0614 0 10 25 1.2585 -0.0396 0 10 26 -2.6551 -0.0477 0 10 27 -2.8960 0.0370 0 10 28 1.1118 -0.0152 0 10 29 2.4670 0.0005 0 10 30 0.7076 0.1019 0 10 31 0.6010 -0.0401 0 10 32 -1.6224 -0.1672 0 10 33 -3.0408 0.0450 0 11 1 0.0151 -0.0013 0 11 2 -0.6823 0.0072 0 11 3 0.2016 0.0060 0 11 4 1.4783 0.0030 0 11 5 -0.7644 -0.0016 0 11 6 -1.7205 -0.0125 0 11 7 0.7889 -0.0107 0 11 8 1.1063 0.0014 0 11 9 0.1077 0.0180 0 11 10 0.0305 0.0125 0 11 11 -1.2079 -0.0109 0 11 12 -0.8594 -0.0089 0 11 13 2.2095 -0.0013 0 11 14 1.0832 0.0052 0 11 15 -2.4462 0.0034 0 11 16 -1.1275 -0.0200 0 11 17 0.8256 0.0017 0 11 18 0.8219 0.0254 0 11 19 2.5845 0.0004 0 11 20 -0.1881 0.0158 0 11 21 -5.5926 -0.0115 0 11 22 -0.5032 -0.0812 0 11 23 5.4593 0.0198 0 11 24 0.7682 0.1079 0 12 0 -2.8066 0.0519 0 12 1 1.9640 -0.0019 0 12 2 2.1229 -0.0379 0 12 3 -2.2794 -0.0003 0 12 4 -1.3810 -0.0120 0 12 5 2.2451 -0.0193 0 12 6 1.3787 0.0856 0 12 7 -1.7363 0.0588 0 12 8 -1.7973 -0.1283 1 0 3 85.4957 0.5470 1 0 5 22.7305 -0.1220 1 0 13 36.4442 -0.0732 1 0 15 -2.8117 0.0512 1 0 17 -2.2477 0.0086 1 0 19 -3.2115 -0.0015 1 0 21 8.1448 -0.0444 1 0 23 -5.4200 0.0479 1 0 25 -2.5159 -0.0003 1 0 27 8.8597 -0.0378 1 0 29 -7.2238 0.0298 1 0 31 0.0092 -0.0029 1 0 33 2.9986 -0.0039 1 0 35 -1.2669 -0.0079 1 0 37 -0.8142 0.0109 1 0 39 -0.8887 0.0027 1 0 41 3.4848 -0.0130 1 0 43 -4.3451 0.0047 1 0 45 3.2942 0.0089 1 0 47 -2.3042 -0.0044 1 0 49 1.7912 -0.0174 1 0 51 -0.4471 0.0289 1 0 53 -0.7902 -0.0119 1 0 55 1.6346 -0.0142 1 0 57 -1.6552 0.0166 1 1 1 -87.8822 0.0109 1 1 2 0.1087 0.0331 1 1 3 47.7165 -0.0295 1 1 4 -31.3306 -0.0642 1 1 5 -14.3255 0.0687 1 1 6 34.9263 0.0694 1 1 7 11.4174 -0.0877 1 1 8 -12.7261 -0.0349 1 1 9 -27.7865 0.0643 1 1 10 -10.5880 -0.0126 1 1 11 29.4523 -0.0169 1 1 12 16.8252 0.0404 1 1 13 -23.6315 -0.0193 1 1 14 -7.7762 -0.0438 1 1 15 11.9490 0.0258 1 1 16 -2.9968 0.0346 1 1 17 -3.0720 -0.0121 1 1 18 5.9705 -0.0146 1 1 19 0.3126 -0.0002 1 1 20 -2.1273 -0.0151 1 1 21 -0.7214 -0.0002 1 1 22 -3.0878 0.0334 1 1 23 3.5110 0.0054 1 1 24 4.5973 -0.0223 1 1 25 -4.6210 -0.0036 1 1 26 -1.4026 -0.0010 1 1 27 3.7629 -0.0048 1 1 28 -2.8139 0.0068 1 1 29 -2.1154 0.0090 1 1 30 2.8231 0.0028 1 1 31 5.0957 -0.0050 1 1 32 1.9895 -0.0041 1 1 33 -9.1017 0.0007 1 1 34 -6.2527 -0.0044 1 1 35 8.2295 -0.0021 1 1 36 5.6928 0.0052 1 1 37 -2.0590 0.0032 1 1 38 -2.4072 0.0000 1 1 39 -3.9065 0.0038 1 1 40 1.3042 0.0046 1 1 41 4.8184 -0.0127 1 1 42 -2.7973 -0.0130 1 1 43 -2.0063 0.0104 1 1 44 3.2437 0.0065 1 1 45 -1.3477 0.0023 1 1 46 -0.8522 0.0056 1 1 47 2.2383 -0.0079 1 1 48 -2.0839 0.0001 1 1 49 -1.7848 -0.0007 1 1 50 2.8178 -0.0129 1 1 51 0.4580 0.0022 1 1 52 -1.3693 0.0011 1 1 53 0.6966 0.0283 1 1 54 -0.4455 0.0274 1 1 55 -1.1349 -0.0810 1 1 56 1.2878 -0.0285 1 1 57 0.8026 0.1147 1 1 58 -1.2457 -0.0047 1 2 1 -0.5703 0.0242 1 2 3 18.9443 -0.0140 1 2 4 -25.6487 -0.0377 1 2 5 -30.9379 -0.0191 1 2 6 -3.0096 0.0131 1 2 7 39.1119 0.0300 1 2 8 20.2989 0.0107 1 2 9 -30.4365 -0.0109 1 2 10 -15.9889 -0.0159 1 2 11 17.3184 -0.0027 1 2 12 2.3445 0.0062 1 2 13 -8.1273 -0.0110 1 2 14 5.5800 0.0013 1 2 15 1.3430 0.0297 1 2 16 -3.2264 -0.0041 1 2 17 -0.5364 -0.0251 1 2 18 -3.1300 0.0088 1 2 19 1.4831 0.0034 1 2 20 7.3011 -0.0084 1 2 21 -2.1449 0.0094 1 2 22 -6.6490 -0.0058 1 2 23 0.0632 -0.0047 1 2 24 1.5260 0.0181 1 2 25 2.4357 -0.0014 1 2 26 4.4725 -0.0084 1 2 27 -4.0755 -0.0050 1 2 28 -6.7971 -0.0092 1 2 29 3.3051 0.0163 1 2 30 4.2970 0.0076 1 2 31 -1.0657 -0.0139 1 2 32 -1.2426 0.0060 1 2 33 -0.0751 -0.0040 1 2 34 1.0379 -0.0042 1 2 35 0.5305 0.0169 1 2 36 -2.3792 -0.0081 1 2 37 0.3917 -0.0096 1 2 38 2.2974 0.0029 1 2 39 -2.0002 -0.0049 1 2 40 -1.0771 0.0164 1 2 41 3.0673 0.0059 1 2 42 0.7696 -0.0193 1 2 43 -1.0667 0.0009 1 2 44 -1.0233 0.0053 1 2 45 -2.2053 0.0048 1 2 46 0.2434 -0.0055 1 2 47 3.7632 -0.0172 1 2 48 1.3028 0.0246 1 2 49 -2.5448 0.0101 1 2 50 -1.7564 -0.0346 1 2 51 0.3189 0.0133 1 2 52 0.8839 0.0324 1 2 53 -0.0298 -0.0147 1 2 54 -0.0724 -0.0514 1 2 55 1.2344 -0.0180 1 2 56 0.2668 0.0966 1 2 57 -2.1608 0.0425 1 3 1 1.9441 -0.0114 1 3 2 11.1664 -0.0102 1 3 4 1.7886 0.0062 1 3 5 26.2918 0.0130 1 3 6 -7.7084 0.0039 1 3 7 -26.3366 -0.0042 1 3 8 4.5794 -0.0082 1 3 9 19.0358 -0.0040 1 3 10 0.9955 0.0038 1 3 11 -8.8061 -0.0119 1 3 12 -3.3748 0.0025 1 3 14 0.9845 -0.0018 1 3 15 -8.3408 -0.0438 1 3 16 3.7284 -0.0036 1 3 17 9.3959 0.0079 1 3 18 -6.9464 0.0020 1 3 19 -6.4032 0.0214 1 3 20 6.1358 0.0062 1 3 21 1.5954 -0.0086 1 3 22 -1.7553 -0.0048 1 3 23 2.9052 -0.0182 1 3 24 -2.3104 -0.0094 1 3 25 -4.1262 0.0142 1 3 26 3.1159 0.0134 1 3 27 0.6959 0.0113 1 3 28 -1.1616 0.0039 1 3 29 3.7375 -0.0164 1 3 30 -0.3216 -0.0159 1 3 31 -6.0764 -0.0051 1 3 32 0.1998 0.0002 1 3 33 4.3154 0.0205 1 3 34 0.2317 0.0183 1 3 35 -1.4016 -0.0111 1 3 36 -0.1775 -0.0052 1 3 37 -0.0695 -0.0092 1 3 38 0.0234 -0.0211 1 3 39 0.0869 0.0186 1 3 40 -0.2239 0.0148 1 3 41 -0.4581 -0.0057 1 3 42 0.2015 0.0199 1 3 43 0.5361 -0.0235 1 3 44 -0.0583 -0.0290 1 3 45 1.1241 0.0418 1 3 46 0.3063 -0.0072 1 3 47 -2.4582 -0.0248 1 3 48 -0.6065 0.0414 1 3 49 1.9468 -0.0077 1 3 50 -0.1940 -0.0298 1 3 51 0.3628 0.0068 1 3 52 1.9253 -0.0047 1 3 53 -1.9683 0.0332 1 3 54 -2.9840 0.0112 1 3 55 1.9164 -0.0567 1 3 56 2.5491 0.0156 1 4 1 3.1427 -0.0120 1 4 2 5.2167 0.0054 1 4 3 -6.3414 0.0103 1 4 4 -5.2863 -0.0046 1 4 5 6.2227 -0.0011 1 4 6 2.8633 0.0004 1 4 7 -2.7947 0.0041 1 4 8 0.2947 0.0060 1 4 9 -1.1219 -0.0164 1 4 10 -1.4501 -0.0058 1 4 11 1.6302 0.0194 1 4 12 0.2832 -0.0033 1 4 13 1.6196 -0.0148 1 4 14 1.3866 0.0110 1 4 15 -4.6760 0.0168 1 4 16 -1.9008 -0.0093 1 4 17 3.8821 -0.0210 1 4 18 1.3481 0.0041 1 4 19 -1.8118 0.0131 1 4 20 -0.3230 -0.0040 1 4 21 -0.0223 0.0019 1 4 22 -1.1645 0.0053 1 4 23 1.5438 -0.0080 1 4 24 2.0748 -0.0012 1 4 25 -1.7552 0.0041 1 4 26 -2.2472 -0.0038 1 4 27 2.1035 0.0016 1 4 28 2.4208 0.0026 1 4 29 -2.2399 -0.0062 1 4 30 -3.0282 -0.0002 1 4 31 1.8617 0.0051 1 4 32 2.7527 0.0040 1 4 33 -0.6233 0.0064 1 4 34 -0.0613 -0.0064 1 4 35 -0.9602 -0.0126 1 4 36 -2.8983 -0.0041 1 4 37 2.1275 -0.0070 1 4 38 3.1808 0.0183 1 4 39 -2.3216 0.0326 1 4 40 -1.3439 -0.0160 1 4 41 1.3581 -0.0198 1 4 42 0.8383 -0.0011 1 4 43 -0.5446 -0.0255 1 4 44 -2.2482 0.0067 1 4 45 -0.1486 0.0407 1 4 46 2.3988 0.0110 1 4 47 -0.2808 -0.0006 1 4 48 0.1811 -0.0233 1 4 49 2.1758 -0.0355 1 4 50 -2.6286 -0.0114 1 4 51 -4.4838 0.0123 1 4 52 1.8904 0.0947 1 4 53 5.4186 0.0375 1 4 54 0.5500 -0.1721 1 4 55 -4.5127 -0.0437 1 5 1 -4.0583 -0.0004 1 5 2 -2.0208 0.0134 1 5 3 -2.1877 0.0005 1 5 4 3.4185 -0.0127 1 5 5 4.5746 -0.0025 1 5 6 -5.5317 -0.0003 1 5 7 -4.0364 0.0047 1 5 8 4.7471 0.0056 1 5 9 4.4817 -0.0013 1 5 10 -1.1541 0.0035 1 5 11 -5.1614 -0.0047 1 5 12 -2.0820 -0.0102 1 5 13 4.7740 0.0064 1 5 14 2.6660 0.0039 1 5 15 -0.5666 -0.0048 1 5 16 -2.1331 0.0028 1 5 17 -3.0509 0.0038 1 5 18 2.8931 -0.0008 1 5 19 1.8662 -0.0013 1 5 20 -3.4984 0.0012 1 5 21 0.8538 -0.0024 1 5 22 2.6039 -0.0087 1 5 23 -2.2474 0.0001 1 5 24 -0.7519 0.0083 1 5 25 1.0442 0.0083 1 5 26 -0.5030 0.0060 1 5 27 0.9539 -0.0120 1 5 28 0.5697 -0.0148 1 5 29 -2.1494 0.0070 1 5 30 -0.3135 0.0055 1 5 31 2.4572 -0.0007 1 5 32 0.0098 0.0066 1 5 33 -1.5449 -0.0033 1 5 34 -0.1867 -0.0060 1 5 35 -1.4100 0.0076 1 5 36 1.0092 0.0019 1 5 37 5.1946 -0.0084 1 5 38 -1.8065 -0.0058 1 5 39 -5.8553 0.0024 1 5 40 1.5876 0.0071 1 5 41 3.1833 -0.0009 1 5 42 -0.5672 0.0061 1 5 43 -0.2792 0.0114 1 5 44 0.0068 -0.0220 1 5 45 -0.1394 -0.0163 1 5 46 -0.2888 0.0206 1 5 47 -0.7739 0.0036 1 5 48 1.2086 -0.0018 1 5 49 0.2437 -0.0066 1 5 50 -2.4053 -0.0161 1 5 51 1.3841 0.0671 1 5 52 3.5979 0.0179 1 5 53 -1.6765 -0.1584 1 6 1 0.1325 -0.0072 1 6 2 -3.7895 -0.0087 1 6 3 -0.2011 -0.0007 1 6 4 7.1980 0.0112 1 6 5 -2.3015 0.0008 1 6 6 -7.2901 -0.0109 1 6 7 3.0993 0.0103 1 6 8 2.6470 0.0009 1 6 9 -2.9163 -0.0161 1 6 10 1.0985 0.0074 1 6 11 1.3229 0.0067 1 6 12 0.3454 -0.0034 1 6 13 0.4654 0.0049 1 6 14 -4.2043 -0.0033 1 6 15 -1.4742 -0.0034 1 6 16 4.2629 0.0019 1 6 17 3.3674 -0.0046 1 6 18 -0.8146 0.0016 1 6 19 -4.4207 0.0026 1 6 20 -1.4572 0.0008 1 6 21 3.6316 0.0061 1 6 22 0.6390 -0.0025 1 6 23 -2.0040 -0.0044 1 6 24 0.7466 -0.0034 1 6 25 1.2546 -0.0051 1 6 26 -0.0559 0.0098 1 6 27 -1.8544 0.0024 1 6 28 -1.5684 -0.0097 1 6 29 2.7770 0.0104 1 6 30 2.1053 0.0071 1 6 31 -2.6034 -0.0073 1 6 32 -1.1623 -0.0071 1 6 33 1.3941 -0.0104 1 6 34 0.2882 0.0060 1 6 35 -0.6501 0.0062 1 6 36 -0.6439 -0.0002 1 6 37 0.3628 0.0249 1 6 38 2.0987 -0.0075 1 6 39 -0.7945 -0.0291 1 6 40 -3.7645 0.0125 1 6 41 1.7465 -0.0214 1 6 42 4.3004 -0.0116 1 6 43 -1.9760 0.0616 1 6 44 -3.2572 0.0053 1 6 45 0.5706 -0.0118 1 6 46 1.0275 -0.0032 1 6 47 1.4382 -0.1012 1 6 48 0.8675 0.0184 1 6 49 -1.7919 0.1650 1 6 50 -1.1197 -0.0437 1 7 1 1.6508 -0.0032 1 7 2 -2.8426 0.0029 1 7 3 -0.6347 0.0011 1 7 4 3.9205 0.0011 1 7 5 -1.9562 -0.0038 1 7 6 -3.2799 -0.0039 1 7 7 2.9556 0.0084 1 7 8 2.7766 -0.0015 1 7 9 -0.6786 -0.0051 1 7 10 -3.4971 0.0076 1 7 11 -3.0379 -0.0021 1 7 12 4.0768 -0.0064 1 7 13 3.9281 -0.0004 1 7 14 -2.6684 0.0023 1 7 15 -2.0741 0.0102 1 7 16 0.5378 -0.0032 1 7 17 0.4912 -0.0094 1 7 18 -0.0495 0.0057 1 7 19 -0.1892 -0.0048 1 7 20 1.3596 0.0000 1 7 21 -0.8620 0.0135 1 7 22 -2.3500 -0.0112 1 7 23 3.4671 -0.0080 1 7 24 1.4882 0.0109 1 7 25 -6.0020 0.0042 1 7 26 0.1424 0.0061 1 7 27 5.5597 -0.0110 1 7 28 -1.1646 -0.0184 1 7 29 -2.2303 0.0119 1 7 30 0.6652 0.0081 1 7 31 -0.2495 0.0027 1 7 32 0.8034 0.0069 1 7 33 0.4186 -0.0118 1 7 34 -2.0763 0.0003 1 7 35 0.4311 -0.0023 1 7 36 2.2089 -0.0128 1 7 37 0.1305 0.0212 1 7 38 -0.7521 -0.0096 1 7 39 -1.9777 -0.0198 1 7 40 -0.7440 0.0529 1 7 41 2.4048 0.0067 1 7 42 0.7923 -0.0455 1 7 43 0.1024 -0.0027 1 7 44 0.4324 -0.0411 1 7 45 -3.7292 -0.0006 1 7 46 -1.1686 0.1340 1 7 47 5.0918 0.0249 1 8 1 0.9772 0.0092 1 8 2 -0.8117 -0.0086 1 8 3 -2.4043 -0.0071 1 8 4 0.7953 0.0094 1 8 5 2.2247 0.0003 1 8 6 0.3227 -0.0061 1 8 7 -1.0275 0.0064 1 8 8 -1.5274 0.0014 1 8 9 0.1517 -0.0065 1 8 10 1.4735 -0.0016 1 8 11 -1.1151 0.0017 1 8 12 -0.6115 0.0045 1 8 13 3.1465 0.0006 1 8 14 -0.0532 -0.0015 1 8 15 -4.2881 0.0014 1 8 16 -0.1244 -0.0064 1 8 17 4.3711 -0.0026 1 8 18 0.1685 0.0052 1 8 19 -3.1895 0.0009 1 8 20 0.6597 0.0102 1 8 21 1.8489 0.0006 1 8 22 -0.9734 -0.0195 1 8 23 -0.5112 -0.0000 1 8 24 0.0554 0.0034 1 8 25 -1.5894 -0.0009 1 8 26 1.4875 0.0214 1 8 27 3.3498 0.0017 1 8 28 -1.4785 -0.0218 1 8 29 -4.2005 -0.0022 1 8 30 -0.4130 0.0033 1 8 31 3.6924 -0.0009 1 8 32 1.6283 -0.0040 1 8 33 -2.5068 0.0082 1 8 34 -0.7978 0.0301 1 8 35 1.8366 -0.0117 1 8 36 -0.9668 -0.0417 1 8 37 -2.0858 0.0047 1 8 38 0.8669 0.0195 1 8 39 2.6049 0.0065 1 8 40 1.3285 0.0005 1 8 41 -2.3596 -0.0109 1 8 42 -2.8548 0.0120 1 8 43 1.5732 0.0083 1 9 1 0.4909 0.0023 1 9 2 -0.4576 -0.0002 1 9 3 -1.5404 -0.0109 1 9 4 -1.3781 0.0049 1 9 5 2.2418 0.0060 1 9 6 1.7834 -0.0074 1 9 7 -1.6372 0.0046 1 9 8 -0.5492 0.0016 1 9 9 0.3066 -0.0080 1 9 10 -0.6833 0.0071 1 9 11 0.4859 0.0063 1 9 12 1.2157 -0.0053 1 9 13 -1.3528 -0.0076 1 9 14 -1.0562 -0.0055 1 9 15 1.1318 0.0087 1 9 16 0.4910 0.0080 1 9 17 0.0435 -0.0020 1 9 18 -0.4000 0.0042 1 9 19 -0.3474 -0.0071 1 9 20 0.5925 -0.0151 1 9 21 -0.6033 0.0066 1 9 22 -0.8674 0.0071 1 9 23 2.0039 0.0005 1 9 24 0.4892 0.0179 1 9 25 -1.4808 0.0010 1 9 26 0.5628 -0.0381 1 9 27 -0.6773 -0.0098 1 9 28 -0.9677 0.0281 1 9 29 1.5310 0.0042 1 9 30 0.3624 0.0106 1 9 31 -0.2255 0.0233 1 9 32 0.8645 -0.0315 1 9 33 -0.7908 -0.0423 1 9 34 -1.4553 -0.0163 1 9 35 -0.4667 0.0205 1 9 36 1.0066 0.1135 1 9 37 2.5329 0.0263 1 9 38 -0.1267 -0.1692 1 10 1 0.5351 0.0026 1 10 2 -1.9767 -0.0058 1 10 3 0.0530 -0.0039 1 10 4 3.1341 0.0168 1 10 5 -0.1360 0.0082 1 10 6 -3.1541 -0.0105 1 10 7 0.5465 -0.0075 1 10 8 2.1588 -0.0077 1 10 9 -1.1042 0.0031 1 10 10 -1.5566 0.0095 1 10 11 1.5381 -0.0030 1 10 12 1.8236 0.0068 1 10 13 -1.0673 0.0070 1 10 14 -1.8199 -0.0132 1 10 15 -0.2243 -0.0096 1 10 16 1.4028 0.0039 1 10 17 0.0210 0.0129 1 10 18 -1.3679 -0.0059 1 10 19 2.3468 -0.0212 1 10 20 1.8350 0.0251 1 10 21 -4.8567 0.0278 1 10 22 -1.5285 -0.0281 1 10 23 5.0168 -0.0233 1 10 24 0.0965 -0.0016 1 10 25 -2.3877 0.0129 1 10 26 0.6248 0.0273 1 10 27 -0.8060 -0.0111 1 10 28 0.0309 -0.0077 1 10 29 2.4108 0.0242 1 10 30 -0.4269 -0.0451 1 10 31 -2.6493 -0.0455 1 10 32 -0.9171 0.0797 1 11 1 0.6722 0.0044 1 11 2 0.5763 -0.0231 1 11 3 -0.1450 -0.0260 1 11 4 0.0028 0.0189 1 11 5 -0.5916 0.0192 1 11 6 0.2575 -0.0015 1 11 7 1.0969 0.0039 1 11 8 -0.2537 -0.0090 1 11 9 -1.0498 -0.0135 1 11 10 -0.1784 0.0018 1 11 11 0.7252 0.0094 1 11 12 0.3614 0.0110 1 11 13 -0.8050 -0.0044 1 11 14 -0.2021 -0.0144 1 11 15 0.9803 -0.0078 1 11 16 0.0851 0.0075 1 11 17 -0.8342 0.0247 1 11 18 0.0819 0.0032 1 11 19 0.2696 -0.0043 1 11 20 -1.3421 -0.0112 1 11 21 0.3722 -0.0796 1 11 22 3.0191 0.0099 1 11 23 -0.6384 0.1691 1 11 24 -3.0313 -0.0000 1 12 1 1.0324 0.0109 1 12 2 -1.1316 -0.0362 1 12 3 -0.7558 -0.0360 1 12 4 1.7928 0.0396 1 12 5 -0.3088 0.0686 1 12 6 -2.1413 -0.0353 2 0 2 -4.6666 0.3028 2 0 4 35.2545 -0.1260 2 0 12 50.0053 -0.1039 2 0 14 -3.8671 0.0238 2 0 16 -18.1797 0.0658 2 0 18 16.0393 -0.0677 2 0 20 -4.0686 0.0161 2 0 22 -4.8212 0.0008 2 0 24 5.5023 0.0268 2 0 26 -2.2861 -0.0374 2 0 28 0.3238 0.0040 2 0 30 -4.2178 0.0311 2 0 32 8.3646 -0.0251 2 0 34 -8.1258 -0.0070 2 0 36 3.2712 0.0216 2 0 38 1.1477 -0.0062 2 0 40 -1.5535 -0.0110 2 0 42 -1.4121 0.0054 2 0 44 4.9735 0.0111 2 0 46 -6.1215 -0.0091 2 0 48 5.1726 -0.0138 2 0 50 -2.3823 0.0216 2 0 52 0.4133 0.0209 2 0 54 -0.3638 -0.1017 2 0 56 1.3768 0.1634 2 1 2 9.7863 0.1712 2 1 3 -7.8748 0.0401 2 1 4 25.2970 -0.0877 2 1 5 27.4090 0.0294 2 1 6 -55.8574 0.0196 2 1 7 -32.1647 -0.0573 2 1 9 18.5257 0.0287 2 1 10 -28.5937 0.0545 2 1 11 0.4037 0.0074 2 1 12 6.4248 -0.0484 2 1 13 -9.8028 -0.0105 2 1 14 3.8868 0.0033 2 1 15 6.4730 -0.0075 2 1 16 0.3819 0.0313 2 1 17 1.1953 0.0143 2 1 18 -6.6156 -0.0266 2 1 19 -5.0698 -0.0041 2 1 20 10.0886 0.0014 2 1 21 3.6766 -0.0058 2 1 22 -7.6872 0.0120 2 1 23 -0.7816 0.0088 2 1 24 2.8508 -0.0062 2 1 25 -0.6545 -0.0117 2 1 26 2.2560 -0.0021 2 1 27 0.6370 0.0135 2 1 28 -4.2562 -0.0010 2 1 29 -0.8200 -0.0044 2 1 30 4.4713 0.0096 2 1 31 2.6290 -0.0117 2 1 32 -4.7973 -0.0080 2 1 33 -5.2267 0.0184 2 1 34 3.6087 -0.0067 2 1 35 6.4869 -0.0110 2 1 36 -0.8793 0.0180 2 1 37 -5.0897 0.0010 2 1 38 -2.1176 -0.0116 2 1 39 2.3320 0.0032 2 1 40 2.5160 -0.0045 2 1 41 -0.1941 -0.0016 2 1 42 -1.3100 0.0100 2 1 43 -1.1283 -0.0079 2 1 44 -0.2954 0.0003 2 1 45 2.5077 0.0206 2 1 46 0.6992 -0.0112 2 1 47 -3.8533 -0.0155 2 1 48 -0.8809 0.0085 2 1 49 4.1495 -0.0151 2 1 50 1.4535 0.0023 2 1 51 -3.3854 0.0346 2 1 52 -1.4938 -0.0037 2 1 53 2.4225 0.0006 2 1 54 1.1480 -0.0132 2 1 55 -1.7334 -0.0713 2 1 56 -0.7049 0.0371 2 1 57 1.1444 0.1081 2 2 2 30.1108 0.0237 2 2 3 -15.1983 0.0219 2 2 4 -35.6110 -0.0560 2 2 5 14.9132 -0.0188 2 2 6 40.1179 0.0489 2 2 7 1.9424 0.0292 2 2 8 -35.2987 -0.0003 2 2 9 -17.0069 -0.0320 2 2 10 19.1732 -0.0428 2 2 11 17.7055 0.0159 2 2 12 -5.6478 0.0413 2 2 13 -6.9175 0.0038 2 2 14 -3.1076 -0.0125 2 2 15 -2.8961 -0.0077 2 2 16 3.7068 -0.0008 2 2 17 4.5014 -0.0012 2 2 18 -0.6600 -0.0083 2 2 19 0.1225 0.0066 2 2 20 -1.7060 0.0104 2 2 21 -4.9451 -0.0044 2 2 22 1.0102 0.0058 2 2 23 5.9104 0.0016 2 2 24 1.3713 -0.0150 2 2 25 -3.2416 0.0019 2 2 26 -2.5577 -0.0004 2 2 27 -0.5767 -0.0098 2 2 28 1.4166 0.0205 2 2 29 1.9339 0.0139 2 2 30 2.3851 -0.0185 2 2 31 -0.0686 -0.0045 2 2 32 -4.4782 -0.0004 2 2 33 -2.6092 -0.0079 2 2 34 3.9564 0.0098 2 2 35 3.3089 0.0078 2 2 36 -1.9071 0.0007 2 2 37 -1.9973 -0.0036 2 2 38 0.1675 -0.0144 2 2 39 0.7364 0.0109 2 2 40 1.3424 0.0113 2 2 41 -0.1647 -0.0168 2 2 42 -1.6403 0.0044 2 2 43 -0.1752 -0.0013 2 2 44 -0.0004 -0.0070 2 2 45 0.3567 0.0257 2 2 46 1.7204 -0.0165 2 2 47 0.0777 -0.0159 2 2 48 -2.0803 0.0413 2 2 49 -0.4567 -0.0205 2 2 50 0.4377 -0.0311 2 2 51 -0.1856 0.0260 2 2 52 0.6423 -0.0090 2 2 53 1.5268 0.0226 2 2 54 -0.2889 0.0326 2 2 55 -2.3189 -0.0726 2 2 56 -0.5910 -0.0175 2 3 2 8.3761 0.0055 2 3 3 -4.2160 0.0177 2 3 4 -6.1849 -0.0157 2 3 5 -7.5116 0.0068 2 3 6 3.3005 0.0233 2 3 7 12.3031 -0.0224 2 3 8 -0.6878 -0.0172 2 3 9 -6.9548 0.0228 2 3 10 3.4931 0.0039 2 3 11 -2.2009 -0.0137 2 3 12 -7.0270 0.0024 2 3 13 6.3594 0.0046 2 3 14 6.7065 0.0049 2 3 15 -2.9729 0.0011 2 3 16 -4.1165 -0.0191 2 3 17 -3.2315 -0.0050 2 3 18 3.0602 0.0241 2 3 19 6.0286 0.0075 2 3 20 -3.9467 -0.0091 2 3 21 -3.0916 -0.0043 2 3 22 4.3715 -0.0124 2 3 23 -1.7863 -0.0060 2 3 24 -3.7422 0.0121 2 3 25 4.2429 0.0131 2 3 26 1.3210 0.0116 2 3 27 -2.9422 -0.0063 2 3 28 0.8744 -0.0222 2 3 29 0.6210 -0.0055 2 3 30 -2.5005 -0.0019 2 3 31 -0.0294 0.0013 2 3 32 2.2628 0.0281 2 3 33 0.5398 0.0170 2 3 34 0.2612 -0.0167 2 3 35 -0.7421 -0.0208 2 3 36 -2.6195 -0.0168 2 3 37 0.4104 -0.0006 2 3 38 2.1600 0.0274 2 3 39 -0.5222 0.0155 2 3 40 0.1871 -0.0083 2 3 41 0.5215 0.0025 2 3 42 -0.9477 -0.0091 2 3 43 0.5360 -0.0266 2 3 44 1.0649 0.0083 2 3 45 -1.6987 0.0133 2 3 46 -1.8364 0.0023 2 3 47 1.0428 0.0258 2 3 48 3.0021 -0.0193 2 3 49 1.0923 -0.0290 2 3 50 -2.2375 0.0400 2 3 51 -1.9803 -0.0335 2 3 52 -0.4544 -0.0432 2 3 53 0.5875 0.1156 2 3 54 2.4264 0.0142 2 3 55 1.3661 -0.1483 2 4 2 -5.7558 0.0048 2 4 3 -4.4440 0.0148 2 4 4 9.1745 -0.0043 2 4 5 2.3604 -0.0037 2 4 6 -8.1365 0.0009 2 4 7 0.6072 -0.0011 2 4 8 2.3674 -0.0004 2 4 9 -3.8684 -0.0015 2 4 10 3.7296 -0.0002 2 4 11 6.4693 0.0028 2 4 12 -4.7404 0.0068 2 4 13 -7.8161 -0.0013 2 4 14 -0.1660 -0.0123 2 4 15 8.0516 0.0058 2 4 16 4.0475 0.0066 2 4 17 -6.8810 -0.0169 2 4 18 -2.8952 0.0030 2 4 19 3.1678 0.0207 2 4 20 -0.5319 -0.0032 2 4 21 1.0051 -0.0112 2 4 22 3.3313 -0.0017 2 4 23 -2.6545 0.0027 2 4 24 -2.6888 -0.0003 2 4 25 1.1587 -0.0058 2 4 26 0.5508 0.0035 2 4 27 0.8530 0.0075 2 4 28 0.3280 0.0032 2 4 29 -0.7753 0.0045 2 4 30 0.6179 -0.0119 2 4 31 -0.3881 -0.0153 2 4 32 -2.2182 0.0066 2 4 33 1.4889 0.0055 2 4 34 2.3012 0.0078 2 4 35 -2.3131 0.0133 2 4 36 -0.5597 -0.0137 2 4 37 2.5950 -0.0177 2 4 38 -1.4336 0.0055 2 4 39 -1.3563 0.0121 2 4 40 0.9917 0.0112 2 4 41 -0.5874 -0.0160 2 4 42 0.4561 -0.0269 2 4 43 0.4997 0.0215 2 4 44 -0.8152 0.0243 2 4 45 1.6368 -0.0047 2 4 46 -0.0515 0.0062 2 4 47 -2.4210 -0.0262 2 4 48 1.2569 -0.0318 2 4 49 -0.3307 0.0336 2 4 50 -2.0338 -0.0027 2 4 51 3.5894 -0.0037 2 4 52 2.5660 0.0959 2 4 53 -3.8045 -0.0332 2 4 54 -2.3676 -0.1682 2 5 2 -1.1443 0.0032 2 5 3 -1.0667 0.0139 2 5 4 4.7229 -0.0086 2 5 5 -0.7190 -0.0200 2 5 6 -6.1342 0.0046 2 5 7 3.6704 0.0207 2 5 8 6.8067 0.0019 2 5 9 -5.1630 -0.0128 2 5 10 -6.2064 -0.0048 2 5 11 3.1931 0.0005 2 5 12 5.6478 0.0054 2 5 13 1.3467 0.0036 2 5 14 -3.1807 -0.0054 2 5 15 -4.9954 0.0029 2 5 16 -2.5106 0.0028 2 5 17 6.4821 -0.0052 2 5 18 6.0088 0.0028 2 5 19 -5.2584 -0.0038 2 5 20 -5.1798 -0.0065 2 5 21 1.8274 0.0105 2 5 22 1.4357 0.0027 2 5 23 1.6710 -0.0056 2 5 24 1.2469 0.0047 2 5 25 -3.0721 0.0010 2 5 26 -0.3568 -0.0052 2 5 27 1.8845 -0.0041 2 5 28 -2.0666 -0.0013 2 5 29 -0.5531 0.0014 2 5 30 3.3094 0.0011 2 5 31 0.0153 0.0108 2 5 32 -2.6158 0.0089 2 5 33 0.6694 -0.0102 2 5 34 1.0329 -0.0114 2 5 35 -1.3796 -0.0120 2 5 36 1.0611 -0.0008 2 5 37 0.3026 0.0247 2 5 38 -1.9886 0.0066 2 5 39 2.4945 -0.0047 2 5 40 0.7972 0.0057 2 5 41 -3.3903 -0.0189 2 5 42 1.3960 -0.0082 2 5 43 0.8091 0.0077 2 5 44 -2.4959 -0.0198 2 5 45 2.4677 0.0227 2 5 46 0.9487 0.0419 2 5 47 -2.8549 -0.0247 2 5 48 1.5827 -0.0135 2 5 49 0.8932 -0.0113 2 5 50 -2.6220 -0.0381 2 5 51 0.4638 0.0489 2 5 52 1.6034 0.0453 2 6 2 -2.2023 -0.0007 2 6 3 3.2685 -0.0053 2 6 4 2.5633 0.0077 2 6 5 -4.0755 -0.0036 2 6 6 -1.4827 -0.0036 2 6 7 1.4368 0.0093 2 6 8 -0.6614 -0.0074 2 6 9 3.4792 -0.0037 2 6 10 2.9058 0.0077 2 6 11 -6.8701 -0.0043 2 6 12 -3.6399 0.0061 2 6 13 5.8109 0.0014 2 6 14 4.6307 -0.0149 2 6 15 -2.9988 0.0080 2 6 16 -4.5336 0.0056 2 6 17 2.0869 -0.0102 2 6 18 2.4602 0.0082 2 6 19 -2.5426 0.0053 2 6 20 0.3068 -0.0068 2 6 21 1.7977 -0.0051 2 6 22 -2.0313 -0.0037 2 6 23 0.4474 0.0114 2 6 24 1.6949 0.0042 2 6 25 -1.4370 -0.0133 2 6 26 -0.2940 0.0023 2 6 27 0.6828 0.0050 2 6 28 -0.6029 0.0020 2 6 29 -0.0425 0.0054 2 6 30 0.6599 -0.0090 2 6 31 0.9406 -0.0072 2 6 32 -0.8214 -0.0055 2 6 33 -2.4772 -0.0006 2 6 34 0.3270 0.0279 2 6 35 2.8512 0.0097 2 6 36 0.9167 -0.0158 2 6 37 -1.9380 -0.0124 2 6 38 -1.5927 -0.0228 2 6 39 0.2919 0.0119 2 6 40 1.0906 0.0261 2 6 41 0.7330 -0.0174 2 6 42 -0.0264 0.0125 2 6 43 -0.3225 0.0247 2 6 44 -0.4679 -0.0047 2 6 45 -1.1818 -0.0156 2 6 46 0.7139 -0.0999 2 6 47 2.6151 -0.0110 2 6 48 -1.2031 0.2067 2 6 49 -2.8458 0.0275 2 7 2 0.0638 -0.0020 2 7 3 0.3879 -0.0078 2 7 4 -2.7519 0.0150 2 7 5 -1.2277 -0.0026 2 7 6 3.7676 -0.0155 2 7 7 1.2077 0.0088 2 7 8 -2.5877 0.0089 2 7 9 -1.3659 -0.0037 2 7 10 -0.4346 -0.0075 2 7 11 2.4723 -0.0012 2 7 12 2.9073 0.0080 2 7 13 -3.0780 -0.0044 2 7 14 -3.4054 0.0007 2 7 15 1.8219 0.0117 2 7 16 3.0790 -0.0131 2 7 17 0.5690 -0.0077 2 7 18 -3.2989 0.0118 2 7 19 -2.1340 -0.0023 2 7 20 3.0708 0.0014 2 7 21 1.7268 0.0036 2 7 22 -1.1860 -0.0044 2 7 23 -0.6774 0.0025 2 7 24 -1.5730 -0.0078 2 7 25 -0.1349 0.0004 2 7 26 2.9616 0.0126 2 7 27 0.2783 -0.0122 2 7 28 -1.5099 -0.0005 2 7 29 0.0360 0.0109 2 7 30 -0.1207 -0.0047 2 7 31 -0.1066 0.0083 2 7 32 -0.3350 -0.0114 2 7 33 -0.1026 -0.0136 2 7 34 2.0614 0.0243 2 7 35 0.7142 -0.0134 2 7 36 -2.8367 -0.0131 2 7 37 -0.7050 0.0358 2 7 38 1.5730 0.0005 2 7 39 -0.2802 -0.0138 2 7 40 0.2025 -0.0120 2 7 41 1.1758 -0.0165 2 7 42 -0.5784 0.0236 2 7 43 -0.9353 -0.0166 2 7 44 -0.7985 0.0015 2 7 45 -0.3225 0.0998 2 7 46 1.8199 -0.0463 2 8 2 1.2008 0.0049 2 8 3 -0.3367 -0.0044 2 8 4 -2.8148 -0.0047 2 8 5 0.1894 -0.0006 2 8 6 3.3763 0.0010 2 8 7 -0.8765 -0.0007 2 8 8 -2.4342 0.0033 2 8 9 0.9004 0.0061 2 8 10 0.7358 -0.0048 2 8 11 -0.2150 -0.0065 2 8 12 0.7818 0.0037 2 8 13 -0.1661 0.0021 2 8 14 -0.7883 -0.0021 2 8 15 -0.8363 -0.0011 2 8 16 0.4488 0.0023 2 8 17 2.8832 0.0029 2 8 18 -0.6029 -0.0050 2 8 19 -3.3946 0.0031 2 8 20 0.9106 0.0057 2 8 21 1.9142 -0.0159 2 8 22 -1.0180 -0.0002 2 8 23 0.0775 0.0172 2 8 24 -0.6945 -0.0070 2 8 25 -0.6169 -0.0027 2 8 26 3.6335 0.0069 2 8 27 -0.2220 -0.0006 2 8 28 -6.0172 -0.0015 2 8 29 -0.1314 -0.0231 2 8 30 6.5113 0.0029 2 8 31 1.8327 0.0380 2 8 32 -4.9822 -0.0140 2 8 33 -2.8607 -0.0029 2 8 34 3.0728 0.0201 2 8 35 1.2373 -0.0479 2 8 36 -2.0567 -0.0094 2 8 37 1.9072 0.0329 2 8 38 1.8876 -0.0102 2 8 39 -3.2491 0.0578 2 8 40 -1.5447 0.0197 2 8 41 1.8445 -0.1329 2 8 42 1.2170 -0.0092 2 9 2 -0.0669 0.0021 2 9 3 -1.5428 -0.0012 2 9 4 0.7811 0.0030 2 9 5 2.6128 0.0025 2 9 6 -0.5127 0.0007 2 9 7 -1.3115 -0.0016 2 9 8 -0.6135 -0.0044 2 9 9 -0.8187 0.0013 2 9 10 0.5140 -0.0010 2 9 11 1.5093 -0.0055 2 9 12 -0.0338 0.0071 2 9 13 -0.4126 0.0067 2 9 14 0.4680 -0.0021 2 9 15 -1.5042 0.0012 2 9 16 -0.7677 -0.0058 2 9 17 1.6682 -0.0094 2 9 18 0.2906 0.0011 2 9 19 0.8395 0.0072 2 9 20 1.0825 0.0103 2 9 21 -4.6445 0.0000 2 9 22 -1.2158 -0.0089 2 9 23 7.2747 0.0009 2 9 24 -0.7651 -0.0044 2 9 25 -6.5795 -0.0116 2 9 26 2.1029 0.0086 2 9 27 3.7799 0.0180 2 9 28 -0.7904 -0.0006 2 9 29 -1.2850 -0.0052 2 9 30 -2.0005 0.0068 2 9 31 0.6565 -0.0204 2 9 32 3.6290 -0.0427 2 9 33 -1.2407 0.0275 2 9 34 -3.3323 0.0811 2 9 35 1.3329 0.0059 2 9 36 2.2542 -0.0834 2 9 37 -0.7872 -0.0524 2 10 2 0.4413 0.0022 2 10 3 0.1484 -0.0126 2 10 4 -0.0185 -0.0006 2 10 5 -0.2351 0.0041 2 10 6 -0.2597 0.0010 2 10 7 0.4794 0.0045 2 10 8 0.4243 -0.0046 2 10 9 -0.3802 0.0002 2 10 10 -0.6172 0.0032 2 10 11 0.3043 -0.0045 2 10 12 0.3439 0.0057 2 10 13 -0.1377 -0.0012 2 10 14 -0.3434 -0.0075 2 10 15 -0.6006 0.0011 2 10 16 0.7473 -0.0107 2 10 17 1.7353 0.0145 2 10 18 -0.7111 0.0330 2 10 19 -2.0134 -0.0259 2 10 20 -0.2611 -0.0272 2 10 21 0.7167 0.0172 2 10 22 1.8166 -0.0107 2 10 23 0.6073 -0.0038 2 10 24 -2.3796 0.0404 2 10 25 -0.6780 0.0028 2 10 26 1.2299 -0.0192 2 10 27 0.0282 -0.0003 2 10 28 -0.0171 -0.0485 2 10 29 -0.0937 -0.0241 2 10 30 0.1709 0.1099 2 10 31 0.7026 0.0601 2 11 2 -1.3708 0.0133 2 11 3 2.2951 0.0100 2 11 4 1.4623 0.0069 2 11 5 -1.6004 -0.0114 2 11 6 -1.6389 0.0015 2 11 7 -0.3723 -0.0145 2 11 8 1.5571 -0.0254 2 11 9 1.3045 0.0319 2 11 10 -1.2348 0.0245 2 11 11 -0.8337 -0.0144 2 11 12 0.3133 0.0027 2 11 13 0.5053 -0.0166 2 11 14 1.0054 -0.0186 2 11 15 -1.4565 0.0224 2 11 16 -2.0958 0.0053 2 11 17 2.2831 0.0033 2 11 18 2.5611 0.0219 2 11 19 -1.7827 -0.0334 2 11 20 -2.2131 -0.0522 2 11 21 1.0433 0.0417 2 11 22 1.8386 0.0852 3 0 3 18.2955 0.3014 3 0 5 -21.1527 -0.2353 3 0 7 25.7337 0.1430 3 0 9 -19.8493 -0.0437 3 0 11 8.1982 -0.0213 3 0 13 9.8660 0.0260 3 0 15 -25.7020 -0.0017 3 0 17 29.6380 -0.0006 3 0 19 -22.8741 -0.0210 3 0 21 11.0065 0.0268 3 0 23 -2.6415 -0.0061 3 0 25 -1.4194 -0.0067 3 0 27 1.7293 -0.0076 3 0 29 -2.6868 0.0229 3 0 31 3.8536 -0.0137 3 0 33 -2.9280 -0.0059 3 0 35 0.4352 0.0101 3 0 37 1.5246 -0.0001 3 0 39 -1.5706 -0.0052 3 0 41 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3 8 13 -1.2398 0.0113 3 8 14 2.2981 0.0063 3 8 15 0.6762 -0.0097 3 8 16 -0.5884 -0.0117 3 8 17 -0.9254 0.0002 3 8 18 -1.6151 -0.0044 3 8 19 1.0338 0.0033 3 8 20 2.6870 0.0215 3 8 21 -1.0077 0.0033 3 8 22 -2.5551 -0.0153 3 8 23 0.7325 -0.0101 3 8 24 1.6390 -0.0044 3 8 25 -0.0276 0.0070 3 8 26 -1.1513 0.0099 3 8 27 -1.2061 0.0052 3 8 28 0.6521 -0.0016 3 8 29 3.8014 -0.0150 3 8 30 0.1522 0.0025 3 8 31 -6.9783 0.0124 3 8 32 -0.6855 -0.0120 3 8 33 8.8861 -0.0027 3 8 34 0.2479 0.0130 3 8 35 -8.5033 0.0045 3 8 36 1.3971 -0.0242 3 8 37 6.7265 -0.0262 3 8 38 -2.8058 0.0834 3 8 39 -4.4683 0.0503 3 8 40 2.8107 -0.1602 3 8 41 2.2863 -0.0521 3 9 3 -2.8049 -0.0027 3 9 4 -0.4860 -0.0147 3 9 5 3.2303 -0.0011 3 9 6 1.1505 0.0012 3 9 7 -3.1432 0.0042 3 9 8 -2.3745 0.0056 3 9 9 2.2570 -0.0057 3 9 10 2.7179 -0.0027 3 9 11 -0.9914 0.0100 3 9 12 -1.6807 0.0031 3 9 13 1.0875 -0.0139 3 9 14 -0.5419 -0.0094 3 9 15 -1.9192 0.0075 3 9 16 2.1629 0.0087 3 9 17 2.6225 0.0052 3 9 18 -1.2590 0.0027 3 9 19 -2.0603 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-0.5172 -0.0545 4 1 51 2.3633 0.0011 4 1 52 0.2364 0.0980 4 1 53 1.8368 -0.0526 4 1 54 -0.5392 -0.1136 4 2 4 -5.2015 -0.0159 4 2 5 -2.0289 -0.0312 4 2 6 8.4070 0.0093 4 2 7 2.0019 0.0094 4 2 8 -10.6735 0.0069 4 2 9 1.3442 -0.0024 4 2 10 10.0992 -0.0207 4 2 11 -5.4282 0.0067 4 2 12 -7.9432 0.0251 4 2 13 7.1414 -0.0043 4 2 14 5.9462 -0.0189 4 2 15 -5.2082 -0.0056 4 2 16 -3.9318 0.0100 4 2 17 0.8079 0.0072 4 2 18 1.5326 -0.0090 4 2 19 2.1717 0.0032 4 2 20 1.4237 0.0141 4 2 21 -2.2119 -0.0108 4 2 22 -2.0345 -0.0136 4 2 23 0.1529 0.0052 4 2 24 1.6683 0.0046 4 2 25 1.4231 0.0051 4 2 26 -0.0232 0.0029 4 2 27 -1.1546 -0.0078 4 2 28 -2.1400 -0.0036 4 2 29 0.2812 0.0042 4 2 30 3.1877 0.0035 4 2 31 0.2089 -0.0024 4 2 32 -3.1984 -0.0064 4 2 33 -0.0691 0.0035 4 2 34 3.0603 0.0062 4 2 35 -0.1841 -0.0023 4 2 36 -3.9425 0.0007 4 2 37 1.0701 -0.0031 4 2 38 4.2915 -0.0075 4 2 39 -3.0722 0.0079 4 2 40 -3.6535 0.0061 4 2 41 5.2370 -0.0062 4 2 42 1.8545 0.0012 4 2 43 -5.6421 -0.0046 4 2 44 -0.8560 -0.0063 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-0.0179 4 6 33 1.4064 0.0008 4 6 34 1.8034 0.0188 4 6 35 0.4255 0.0046 4 6 36 -0.5170 0.0197 4 6 37 -2.3504 0.0026 4 6 38 -0.2988 -0.0425 4 6 39 1.5089 -0.0137 4 6 40 -0.7604 0.0002 4 6 41 2.1602 0.0083 4 6 42 1.5313 0.0433 4 6 43 -4.9632 0.0135 4 6 44 -0.0083 0.0167 4 6 45 4.6883 -0.0316 4 6 46 -2.0337 -0.1490 4 7 4 -2.1052 -0.0029 4 7 5 0.1912 0.0054 4 7 6 1.1004 0.0007 4 7 7 -0.6579 0.0053 4 7 8 -0.9925 0.0096 4 7 9 -0.1649 -0.0092 4 7 10 1.5051 -0.0112 4 7 11 1.1705 -0.0034 4 7 12 -1.3212 0.0003 4 7 13 -1.3200 0.0151 4 7 14 0.2406 0.0073 4 7 15 0.4383 -0.0102 4 7 16 -0.3538 -0.0011 4 7 17 -0.2778 -0.0005 4 7 18 3.1929 -0.0087 4 7 19 0.9122 0.0019 4 7 20 -6.2600 0.0071 4 7 21 -0.7977 0.0028 4 7 22 6.7197 0.0033 4 7 23 -0.1225 -0.0064 4 7 24 -3.7639 -0.0062 4 7 25 0.8334 0.0129 4 7 26 0.0850 -0.0030 4 7 27 0.1295 -0.0200 4 7 28 0.6486 0.0067 4 7 29 -1.6075 0.0160 4 7 30 0.8232 0.0069 4 7 31 1.8977 -0.0086 4 7 32 -1.4037 -0.0182 4 7 33 -1.2461 0.0215 4 7 34 0.0023 0.0027 4 7 35 0.5248 -0.0447 4 7 36 1.1165 0.0254 4 7 37 -0.2541 0.0369 4 7 38 -0.2502 -0.0298 4 7 39 -0.0901 -0.0067 4 7 40 -1.1825 0.0079 4 7 41 0.3992 0.0275 4 7 42 0.8855 0.0079 4 7 43 -0.2296 -0.1202 4 8 4 -0.8330 -0.0005 4 8 5 1.2049 0.0142 4 8 6 1.1549 -0.0086 4 8 7 -0.0906 -0.0128 4 8 8 -0.9115 0.0008 4 8 9 -1.1780 0.0021 4 8 10 0.4015 0.0142 4 8 11 1.5959 0.0089 4 8 12 -0.1297 -0.0130 4 8 13 -1.0088 -0.0075 4 8 14 -0.4486 0.0006 4 8 15 0.6944 -0.0063 4 8 16 0.3196 0.0008 4 8 17 -0.9145 0.0134 4 8 18 0.3234 0.0062 4 8 19 0.4249 0.0000 4 8 20 -1.1276 -0.0014 4 8 21 0.2909 -0.0144 4 8 22 1.9782 -0.0120 4 8 23 -0.5889 -0.0013 4 8 24 -2.0939 0.0112 4 8 25 0.0266 0.0347 4 8 26 1.8759 0.0051 4 8 27 0.3678 -0.0349 4 8 28 -1.2140 -0.0117 4 8 29 0.5294 -0.0101 4 8 30 -0.5997 -0.0034 4 8 31 -1.6688 0.0402 4 8 32 3.3845 0.0212 4 8 33 1.6963 -0.0039 4 8 34 -5.3841 -0.0200 4 8 35 -0.4023 -0.0674 4 8 36 5.4296 0.0026 4 8 37 -0.5401 0.1070 4 8 38 -4.0665 0.0119 4 8 39 0.0937 -0.0995 4 9 4 -0.0730 0.0020 4 9 5 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-0.8335 0.0052 9 1 32 -7.3674 -0.0111 9 1 33 1.2631 0.0189 9 1 34 4.7069 0.0070 9 1 35 -2.1532 -0.0159 9 1 36 -0.3030 0.0325 9 1 37 2.1151 -0.0462 9 1 38 -1.9327 -0.0567 9 1 39 -1.1027 0.1242 9 1 40 0.5249 0.0422 9 1 41 -0.0787 -0.1455 9 2 9 5.6889 0.0093 9 2 10 2.8927 -0.0132 9 2 11 -5.3536 -0.0340 9 2 12 -0.6979 -0.0154 9 2 13 4.1701 0.0416 9 2 14 0.2739 0.0303 9 2 15 -3.1999 -0.0292 9 2 16 -1.8943 -0.0233 9 2 17 1.9903 0.0046 9 2 18 3.1509 0.0060 9 2 19 -0.4099 0.0155 9 2 20 -1.8485 0.0026 9 2 21 -1.1169 -0.0148 9 2 22 -0.7060 -0.0019 9 2 23 0.5529 0.0022 9 2 24 1.8720 0.0061 9 2 25 1.2799 -0.0069 9 2 26 -1.0394 -0.0160 9 2 27 -2.6038 0.0284 9 2 28 -0.5880 0.0187 9 2 29 3.5474 -0.0252 9 2 30 0.8313 -0.0174 9 2 31 -4.2115 -0.0144 9 2 32 0.3893 0.0259 9 2 33 4.6559 0.0323 9 2 34 -1.4258 -0.0276 9 2 35 -3.4005 0.0159 9 2 36 0.9890 -0.0169 9 2 37 0.2763 -0.0742 9 2 38 0.9150 0.1005 9 2 39 2.3687 0.0525 9 2 40 -2.4848 -0.1502 9 2 41 -2.0033 0.0395 9 3 9 1.5332 -0.0085 9 3 10 -0.2365 -0.0092 9 3 11 -1.7000 0.0040 9 3 12 0.7226 0.0110 9 3 13 1.2701 0.0157 9 3 14 0.9068 -0.0156 9 3 15 -1.3654 -0.0287 9 3 16 -2.1839 0.0276 9 3 17 2.6774 0.0142 9 3 18 0.3503 -0.0288 9 3 19 -2.7388 0.0132 9 3 20 3.0748 0.0113 9 3 21 0.5810 -0.0186 9 3 22 -3.8063 0.0018 9 3 23 2.1182 -0.0028 9 3 24 1.2879 0.0028 9 3 25 -2.6882 0.0207 9 3 26 1.5987 0.0008 9 3 27 -1.0767 -0.0189 9 3 28 -1.9040 -0.0263 9 3 29 5.8907 0.0109 9 3 30 0.1332 0.0327 9 3 31 -7.1904 -0.0025 9 3 32 0.8760 0.0104 9 3 33 3.7965 -0.0215 9 3 34 -0.1703 -0.0471 9 3 35 1.1743 0.0582 9 3 36 -1.3559 0.0003 9 3 37 -3.5049 -0.0732 9 3 38 2.0350 0.1015 9 3 39 2.2392 0.0466 9 4 9 1.4741 0.0015 9 4 10 0.1494 -0.0122 9 4 11 -0.9562 0.0090 9 4 12 -0.4545 0.0153 9 4 13 -1.7212 0.0034 9 4 14 1.4423 -0.0043 9 4 15 2.8757 -0.0186 9 4 16 -1.9300 -0.0110 9 4 17 -1.4743 0.0076 9 4 18 0.6574 0.0153 9 4 19 0.2910 0.0123 9 4 20 1.2957 0.0007 9 4 21 -1.3978 -0.0054 9 4 22 -2.6466 -0.0227 9 4 23 4.4360 -0.0171 9 4 24 2.8455 0.0182 9 4 25 -5.1796 0.0148 9 4 26 -2.2766 0.0161 9 4 27 2.5053 0.0094 9 4 28 1.8468 -0.0308 9 4 29 0.4012 -0.0104 9 4 30 -1.4309 -0.0108 9 4 31 -1.0316 -0.0230 9 4 32 0.7364 0.0648 9 4 33 -0.4337 0.0508 9 4 34 0.5295 -0.0613 9 4 35 1.8013 -0.0487 9 4 36 -1.6683 0.0145 9 4 37 -1.9180 0.0425 9 5 9 1.6297 -0.0070 9 5 10 -0.1256 -0.0131 9 5 11 -1.5353 0.0073 9 5 12 -0.2845 0.0071 9 5 13 -0.4150 0.0025 9 5 14 0.3300 0.0023 9 5 15 1.7067 -0.0090 9 5 16 -0.5940 -0.0104 9 5 17 -1.7087 0.0100 9 5 18 1.8852 0.0166 9 5 19 0.2161 -0.0128 9 5 20 -3.3134 -0.0128 9 5 21 1.4934 0.0058 9 5 22 3.0792 -0.0027 9 5 23 -2.7546 0.0231 9 5 24 -0.9182 0.0097 9 5 25 3.0169 -0.0438 9 5 26 -1.6723 0.0056 9 5 27 -1.4011 0.0163 9 5 28 2.0495 -0.0200 9 5 29 -0.5060 0.0325 9 5 30 0.7339 0.0025 9 5 31 0.5958 -0.0300 9 5 32 -4.8542 0.0375 9 5 33 1.2322 -0.0277 9 5 34 6.6612 -0.0601 9 5 35 -2.6995 0.0542 9 6 9 -0.5369 0.0021 9 6 10 0.7672 0.0022 9 6 11 -1.2155 -0.0182 9 6 12 0.3168 0.0003 9 6 13 4.3307 0.0078 9 6 14 1.6860 -0.0132 9 6 15 -5.3710 0.0300 9 6 16 -4.5907 0.0133 9 6 17 3.1372 -0.0444 9 6 18 4.9031 0.0048 9 6 19 0.2850 0.0055 9 6 20 -2.3460 -0.0153 9 6 21 -2.3995 0.0413 9 6 22 -0.2672 0.0064 9 6 23 2.5190 -0.0388 9 6 24 1.0722 0.0009 9 6 25 -2.2847 0.0057 9 6 26 -0.1044 0.0030 9 6 27 2.3126 -0.0077 9 6 28 -1.5031 0.0044 9 6 29 -1.7486 0.0602 9 6 30 2.8212 -0.0303 9 6 31 -0.0157 -0.1123 9 7 9 1.5706 0.0048 9 7 10 1.3226 0.0164 9 7 11 -0.5505 -0.0118 9 7 12 -3.7427 -0.0119 9 7 13 -1.2603 -0.0003 9 7 14 2.7824 -0.0066 9 7 15 1.7522 0.0134 9 7 16 2.0649 0.0041 9 7 17 0.0501 0.0058 9 7 18 -6.0498 0.0202 9 7 19 -2.6580 -0.0466 9 7 20 5.1134 -0.0299 9 7 21 4.4830 0.0587 9 7 22 -1.2378 0.0064 9 7 23 -5.0474 -0.0256 9 7 24 -1.3348 0.0325 9 7 25 4.5349 -0.0130 9 7 26 1.1436 -0.0656 9 7 27 -2.7982 0.0239 9 8 9 1.4931 0.0058 9 8 10 2.7496 0.0136 9 8 11 -1.1030 0.0016 9 8 12 -3.0833 -0.0056 9 8 13 4.3463 -0.0094 9 8 14 1.4369 0.0151 9 8 15 -7.9060 0.0116 9 8 16 0.3817 -0.0184 9 8 17 7.7255 -0.0052 9 8 18 -0.4761 -0.0311 9 8 19 -4.1651 -0.0013 9 8 20 -0.3240 0.1144 9 9 9 0.7146 0.0465 9 9 10 -0.1028 -0.0400 10 0 10 -1.0066 0.2871 10 0 12 1.2294 -0.2617 10 0 14 -1.1478 0.1422 10 0 16 2.3198 -0.0171 10 0 18 -3.6955 -0.0338 10 0 20 4.0569 0.0136 10 0 22 -2.0613 0.0154 10 0 24 -0.6146 -0.0074 10 0 26 0.2483 -0.0262 10 0 28 2.0255 0.0386 10 0 30 -3.1931 -0.0059 10 0 32 1.8916 -0.0341 10 0 34 -0.5036 0.0166 10 0 36 1.4089 0.0641 10 0 38 -3.1911 -0.1294 10 1 10 4.0173 -0.0476 10 1 11 -2.9289 -0.0030 10 1 12 -2.7792 0.0081 10 1 13 3.3183 0.0078 10 1 14 0.5416 0.0092 10 1 15 -2.2376 -0.0252 10 1 16 0.5856 0.0048 10 1 17 1.4527 0.0358 10 1 18 -0.1600 -0.0285 10 1 19 -1.1837 -0.0345 10 1 20 -0.4833 0.0279 10 1 21 -0.1045 0.0344 10 1 22 1.0918 -0.0001 10 1 23 2.2288 -0.0318 10 1 24 -0.3625 -0.0171 10 1 25 -2.9595 0.0041 10 1 26 -0.4872 0.0021 10 1 27 0.6414 0.0386 10 1 28 0.0679 0.0123 10 1 29 4.1788 -0.0414 10 1 30 1.1425 0.0014 10 1 31 -8.3809 -0.0141 10 1 32 -2.0290 -0.0051 10 1 33 9.0313 0.0583 10 1 34 1.3685 -0.0439 10 1 35 -5.6437 -0.0167 10 1 36 -0.0450 0.1004 10 1 37 0.6329 -0.0795 10 2 10 0.5270 -0.0171 10 2 11 -0.9713 -0.0097 10 2 12 0.9529 0.0041 10 2 13 -0.2483 -0.0011 10 2 14 -2.0166 0.0155 10 2 15 0.8934 -0.0005 10 2 16 0.4471 -0.0167 10 2 17 -0.1695 0.0007 10 2 18 1.5919 0.0066 10 2 19 -0.4313 0.0060 10 2 20 -2.3844 -0.0057 10 2 21 -0.5465 -0.0083 10 2 22 0.6626 0.0079 10 2 23 2.0007 -0.0005 10 2 24 1.9362 0.0015 10 2 25 -2.3842 0.0119 10 2 26 -2.0129 -0.0072 10 2 27 0.9013 -0.0215 10 2 28 0.0656 -0.0081 10 2 29 1.0758 0.0390 10 2 30 1.3127 0.0146 10 2 31 -1.6963 -0.0641 10 2 32 0.4566 0.0239 10 2 33 0.9002 0.0750 10 2 34 -4.0406 -0.0724 10 2 35 0.2592 -0.0601 10 2 36 5.7574 0.0635 10 2 37 -0.4626 0.0387 10 3 10 -3.9302 -0.0084 10 3 11 1.0937 -0.0271 10 3 12 6.1455 0.0231 10 3 13 -0.5334 0.0259 10 3 14 -6.2388 -0.0268 10 3 15 -1.0180 -0.0233 10 3 16 5.3945 0.0120 10 3 17 1.6539 0.0220 10 3 18 -3.8617 0.0118 10 3 19 -0.2659 -0.0205 10 3 20 1.5176 -0.0176 10 3 21 -0.5172 0.0141 10 3 22 -0.0906 -0.0057 10 3 23 -1.4940 0.0021 10 3 24 0.2366 0.0254 10 3 25 5.0514 -0.0178 10 3 26 -3.2179 -0.0041 10 3 27 -6.7438 0.0086 10 3 28 7.9186 -0.0363 10 3 29 4.9316 0.0221 10 3 30 -11.2036 0.0375 10 3 31 -2.1347 -0.0225 10 3 32 10.7163 0.0029 10 3 33 0.8683 -0.0412 10 3 34 -6.6949 -0.0213 10 3 35 -1.0281 0.1145 10 4 10 -2.2238 -0.0018 10 4 11 -0.3986 0.0184 10 4 12 1.9027 0.0088 10 4 13 -0.7156 -0.0001 10 4 14 0.1907 -0.0154 10 4 15 1.4938 -0.0190 10 4 16 -0.8856 0.0133 10 4 17 -2.4951 0.0230 10 4 18 0.2873 -0.0065 10 4 19 3.1597 -0.0161 10 4 20 0.2640 0.0136 10 4 21 -1.9218 0.0094 10 4 22 1.3300 -0.0331 10 4 23 -1.2313 -0.0056 10 4 24 -3.2890 0.0301 10 4 25 4.2466 0.0046 10 4 26 1.7947 0.0096 10 4 27 -4.5858 -0.0047 10 4 28 2.6255 -0.0361 10 4 29 2.6375 -0.0126 10 4 30 -5.8802 -0.0062 10 4 31 -0.6837 0.0638 10 4 32 4.8386 0.0910 10 4 33 0.4719 -0.1189 10 5 10 -0.6213 0.0175 10 5 11 3.0882 -0.0024 10 5 12 0.2461 -0.0078 10 5 13 -2.3565 0.0237 10 5 14 1.3792 -0.0111 10 5 15 0.0029 -0.0289 10 5 16 -2.9523 0.0205 10 5 17 4.1867 0.0063 10 5 18 2.6074 -0.0139 10 5 19 -8.1828 0.0159 10 5 20 -1.0045 0.0045 10 5 21 8.3931 -0.0121 10 5 22 0.1667 -0.0027 10 5 23 -3.9846 -0.0083 10 5 24 0.1782 0.0100 10 5 25 -1.9560 0.0239 10 5 26 -0.4417 -0.0365 10 5 27 5.1492 -0.0276 10 5 28 0.5156 0.0897 10 5 29 -4.5318 0.0204 10 5 30 -0.2670 -0.1394 10 6 10 2.0599 -0.0099 10 6 11 3.2701 -0.0122 10 6 12 -0.7450 -0.0008 10 6 13 -1.9201 0.0153 10 6 14 -1.1517 0.0071 10 6 15 -2.0333 -0.0074 10 6 16 2.4382 -0.0026 10 6 17 6.5056 0.0087 10 6 18 -2.5515 -0.0121 10 6 19 -7.5031 -0.0178 10 6 20 1.6911 0.0279 10 6 21 4.2849 0.0055 10 6 22 -1.1287 -0.0286 10 6 23 -0.0261 0.0318 10 6 24 1.2224 0.0093 10 6 25 -1.8655 -0.0532 10 6 26 -1.3154 0.0082 10 7 10 -0.5612 0.0076 10 7 11 1.5591 -0.0299 10 7 12 -0.8452 0.0094 10 7 13 0.9833 0.0238 10 7 14 2.9440 -0.0107 10 7 15 -2.3136 0.0003 10 7 16 -4.0085 -0.0022 10 7 17 -0.0174 0.0050 10 7 18 3.1132 -0.0063 10 7 19 3.5108 -0.0468 10 7 20 -1.1622 0.0463 10 7 21 -4.5862 0.0804 10 8 10 3.1898 0.0039 10 8 11 -9.9882 -0.0314 10 8 12 -3.4699 0.0079 10 8 13 8.6263 0.0199 11 0 11 -1.6779 0.0087 11 0 13 3.6152 -0.0578 11 0 15 -1.9900 0.0840 11 0 17 -1.5675 -0.0548 11 0 19 4.3299 -0.0069 11 0 21 -4.9044 0.0367 11 0 23 3.4600 -0.0052 11 0 25 -3.3200 -0.0446 11 0 27 4.9874 0.0519 11 0 29 -6.2911 -0.0063 11 0 31 4.9419 -0.0533 11 0 33 -1.8377 0.0829 11 1 11 -1.0752 -0.0987 11 1 12 1.6138 -0.0207 11 1 13 0.3368 0.0564 11 1 14 -1.9771 -0.0137 11 1 15 1.4455 -0.0202 11 1 16 1.1966 0.0325 11 1 17 -1.4061 0.0086 11 1 18 -0.6454 -0.0115 11 1 19 -0.4441 -0.0043 11 1 20 0.4957 -0.0281 11 1 21 3.3560 -0.0055 11 1 22 -0.0011 0.0371 11 1 23 -4.3698 0.0070 11 1 24 -0.5093 -0.0024 11 1 25 2.3962 0.0075 11 1 26 0.2861 -0.0321 11 1 27 0.3911 -0.0273 11 1 28 0.8150 0.0298 11 1 29 -1.9259 0.0535 11 1 30 -1.7008 -0.0168 11 1 31 1.3576 -0.0938 11 1 32 1.4337 0.0338 11 1 33 -0.3177 0.1166 11 2 11 -4.6958 -0.0161 11 2 12 3.4816 -0.0295 11 2 13 3.1632 0.0270 11 2 14 -3.4151 0.0144 11 2 15 -1.6292 -0.0226 11 2 16 2.7910 -0.0032 11 2 17 1.9315 -0.0002 11 2 18 -1.9963 0.0128 11 2 19 -2.7169 0.0250 11 2 20 0.3892 -0.0256 11 2 21 1.3877 -0.0270 11 2 22 1.4902 0.0189 11 2 23 2.5657 0.0105 11 2 24 -2.4354 -0.0001 11 2 25 -5.0759 -0.0008 11 2 26 1.5413 -0.0061 11 2 27 4.1664 -0.0062 11 2 28 0.6384 0.0005 11 2 29 -1.1634 0.0368 11 2 30 -2.2020 -0.0157 11 2 31 -0.7413 -0.0722 11 2 32 2.3234 0.0677 11 3 11 0.3544 -0.0022 11 3 12 0.4916 -0.0327 11 3 13 -3.6729 0.0014 11 3 14 -2.1534 0.0326 11 3 15 5.6099 0.0034 11 3 16 1.6741 -0.0027 11 3 17 -4.8424 -0.0084 11 3 18 0.8910 -0.0238 11 3 19 0.7694 0.0076 11 3 20 -2.7812 0.0058 11 3 21 3.6035 -0.0105 11 3 22 1.9379 0.0463 11 3 23 -5.9178 0.0291 11 3 24 0.6607 -0.0748 11 3 25 4.9592 -0.0435 11 3 26 -2.7068 0.0417 11 3 27 -1.4960 0.0187 11 3 28 2.4886 0.0323 11 3 29 -1.8266 0.0327 11 3 30 -0.8710 -0.0917 11 4 11 1.7073 -0.0094 11 4 12 -2.1740 0.0103 11 4 13 -0.6440 0.0137 11 4 14 2.1263 -0.0131 11 4 15 -0.9916 -0.0295 11 4 16 -4.5062 0.0160 11 4 17 1.4123 0.0351 11 4 18 7.4691 -0.0077 11 4 19 -0.4055 -0.0145 11 4 20 -7.1247 -0.0092 11 4 21 -0.5872 -0.0133 11 4 22 2.0653 0.0216 11 4 23 0.3962 0.0048 11 4 24 4.9419 -0.0281 11 4 25 -0.5029 0.0580 11 4 26 -8.7920 0.0367 11 4 27 2.0123 -0.1294 11 4 28 7.4193 -0.0460 11 5 11 2.0168 0.0164 11 5 12 -2.3223 0.0053 11 5 13 -3.1252 0.0080 11 5 14 0.7584 -0.0101 11 5 15 3.0963 -0.0454 11 5 16 2.4981 -0.0023 11 5 17 -1.7238 0.0697 11 5 18 -7.2009 0.0174 11 5 19 0.0506 -0.0652 11 5 20 10.5619 -0.0063 11 5 21 1.9574 0.0409 11 5 22 -10.0755 -0.0289 11 5 23 -3.7861 -0.0178 11 5 24 6.0252 0.0483 11 6 11 -0.0822 -0.0413 11 6 12 2.4497 -0.0186 11 6 13 -1.0878 0.0367 11 6 14 -3.6944 0.0109 11 6 15 0.3082 0.0253 11 6 16 5.5393 0.0014 11 6 17 1.5289 -0.1102 11 6 18 -7.3947 -0.0117 11 6 19 -2.6706 0.1500 11 6 20 6.9559 0.0127 11 7 11 -3.8689 0.0277 11 7 12 -7.4849 0.0774 11 7 13 4.3393 -0.0429 12 0 12 -0.8241 -0.1222 12 0 14 2.0369 0.0649 12 0 16 -5.3658 -0.0226 12 0 18 7.6449 0.0076 12 0 20 -7.0902 -0.0127 12 0 22 3.5208 0.0380 12 0 24 0.1580 -0.0798 12 0 26 -1.9534 0.1087 12 1 12 -1.0053 -0.0562 12 1 13 4.6635 -0.0298 12 1 14 2.1530 0.0504 12 1 15 -6.7076 0.0032 12 1 16 -2.4182 -0.0289 12 1 17 8.3924 0.0514 12 1 18 1.4889 0.0000 12 1 19 -9.0225 -0.0924 12 1 20 0.6498 0.0144 12 1 21 8.0967 0.0800 12 1 22 -2.4795 -0.0101 12 1 23 -5.8288 -0.0085 12 1 24 2.1960 0.0171 12 1 25 3.1294 -0.0824 12 1 26 -0.5010 -0.0531 12 1 27 -0.8435 0.1274 12 2 12 4.5021 -0.0206 12 2 13 0.4776 -0.0328 12 2 14 -6.6870 0.0526 12 2 15 1.7409 0.0518 12 2 16 7.1010 -0.0433 12 2 17 -3.7305 -0.0161 12 2 18 -6.7384 0.0130 12 2 19 4.0507 -0.0274 12 2 20 5.6318 -0.0015 12 2 21 -2.3308 0.0165 12 2 22 -2.3037 0.0035 12 2 23 0.0082 0.0474 12 2 24 -1.5458 0.0133 12 2 25 1.1478 -0.0998 12 2 26 3.3071 -0.0451 12 3 12 4.2828 0.0387 12 3 13 0.1552 -0.0361 12 3 14 -0.5063 -0.0276 12 3 15 1.1395 0.0487 12 3 16 -3.3013 0.0068 12 3 17 0.2087 -0.0384 12 3 18 3.4257 0.0024 12 3 19 -2.6548 0.0089 12 3 20 -0.6012 0.0070 12 3 21 3.3244 0.0393 12 3 22 -2.2225 -0.0151 12 3 23 -1.9729 -0.0829 12 3 24 3.0717 -0.0030 12 4 12 -1.4598 0.0325 12 4 13 1.8283 0.0311 12 4 14 -0.3351 -0.0152 12 4 15 0.9504 -0.0402 12 4 16 0.7056 -0.0034 12 4 17 1.2296 0.0330 12 4 18 0.4011 0.0149 12 4 19 -4.4772 -0.0376 12 4 20 -1.3980 -0.0272 12 4 21 4.5516 0.0620 12 5 12 1.7341 0.0038 12 5 13 -4.2888 0.0107 12 5 14 -0.8156 -0.0640 12 5 15 4.7709 -0.0235 12 5 16 -1.0849 0.1313 13 0 13 -2.5906 -0.2539 13 0 15 1.4516 0.1839 13 0 17 1.2857 -0.0462 13 0 19 -3.1345 -0.0636 13 1 13 8.3332 -0.0016 13 1 14 -1.6921 0.0307 13 1 15 -9.2888 0.0051 13 1 16 2.3997 0.0038 13 1 17 7.8016 0.0487 13 1 18 -2.7411 -0.0605 13 1 19 -4.7194 -0.1015 13 2 13 -1.6144 -0.0033 13 2 14 1.0743 0.0036 13 2 15 4.2649 -0.0207 13 2 16 -1.0587 0.0263 13 2 17 -4.7646 0.0271 13 2 18 1.2056 -0.0733 13 3 13 -2.1977 -0.0009 13 3 14 -0.9060 0.1739 13 3 15 -0.6447 -0.0043 0 0 0 0.0 0.0 ; loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma -2 0 0 835.62 27 -2 0 0 822.82 27.6 2 0 0 826.92 27 2 0 0 824.92 27.5 3 0 0 2.9 3.1 3 0 0 -2.1 1.6 -3 0 0 1.4 1.8 4 0 0 18.4 2.2 -4 0 0 14.7 2.9 -4 0 0 21.9 2.2 4 0 0 14.8 2.9 -5 0 0 -0.7 3.1 5 0 0 -1.8 1.7 5 0 0 -1.2 3 -5 0 0 -1.9 1.7 6 0 0 234.98 10.9 -6 0 0 223.28 10.8 -6 0 0 225.48 9 6 0 0 212.38 8.9 -7 0 0 0.1 3.8 -7 0 0 2 2.5 -8 0 0 3.3 2.8 -8 0 0 0.8 4 -9 0 0 3.7 5.2 -9 0 0 11.5 3.7 -10 0 0 5.4 6.5 -10 0 0 3.3 3.9 -11 0 0 0 6 -11 0 0 4 4.5 -12 0 0 18.2 5.3 -12 0 0 18 8.1 -13 0 0 8 4.9 -13 0 0 2.9 6.8 -14 0 0 5 5.8 -14 0 0 14.8 7.4 1 -1 0 93.79 3.9 1 -1 0 100.59 3.5 -1 1 0 100.29 3.4 -1 1 0 97.39 4 1 1 0 101.29 3.9 -2 -1 0 950.4 31 -2 -1 0 980.7 31.3 2 -1 0 933.81 30.5 2 -1 0 936.71 31.9 2 -1 0 930.61 31.3 2 1 0 925.31 31.3 -2 1 0 932.21 30.5 2 1 0 936.51 31 -2 1 0 941.21 31.4 -2 1 0 934.51 31.8 3 -1 0 1348.17 45.6 -3 -1 0 1390.46 45 -3 -1 0 1354.76 45.5 3 -1 0 1330.27 46 3 -1 0 1371.76 44.5 -3 1 0 1462.25 46.4 3 1 0 1348.37 45.5 3 1 0 1365.66 45 -3 1 0 1381.26 44.5 4 -1 0 336.07 11.4 -4 -1 0 323.27 12.7 -4 -1 0 331.27 11.9 4 -1 0 322.17 13.2 4 -1 0 338.37 12.7 -4 1 0 344.07 11.4 4 1 0 316.27 14.4 4 1 0 325.57 12.2 -4 1 0 324.07 12.7 5 -1 0 25.1 2.6 -5 -1 0 23.2 4 5 -1 0 19.5 4.1 5 -1 0 26.1 4.5 -5 -1 0 28.3 3.1 5 1 0 30.5 3.3 -5 1 0 28.1 2.6 -5 1 0 25.8 4 -6 -1 0 29.9 5.2 6 -1 0 32.6 3.8 -6 -1 0 30.9 3.6 6 -1 0 33.8 5.8 -6 1 0 29 3.1 -6 1 0 27.7 4.8 -7 -1 0 25.2 5.2 -7 -1 0 20.8 3.4 -7 1 0 32.3 3.6 -7 1 0 22.3 4.9 -8 -1 0 94.99 5.8 -8 -1 0 91.09 7.9 -8 1 0 91.69 5.5 -8 1 0 87.39 7.8 -9 -1 0 11.5 5.9 -9 -1 0 15.6 4 -9 1 0 13.9 5.7 -10 -1 0 3.1 4 -10 -1 0 8.1 6.9 -10 1 0 8.5 6.5 -10 1 0 4.3 3.7 -11 -1 0 8.7 6.6 -11 -1 0 -1.8 4.3 -11 1 0 13.1 7 -11 1 0 -2.7 3.6 -12 -1 0 2.9 4.6 -12 -1 0 16.2 7 -12 1 0 0.6 6.3 -12 1 0 6.6 4.6 -13 -1 0 1.8 4.6 -13 -1 0 1 7.4 -13 1 0 20.1 8.3 -14 -1 0 8.2 5.3 -14 -1 0 17.7 8.8 -14 1 0 9.5 4.8 -14 1 0 21.1 7.4 0 -2 0 1318.07 42.4 0 -2 0 1330.37 42.9 0 -2 0 1300.67 42.8 0 -2 0 1228.08 43.5 0 2 0 1288.07 42.4 0 2 0 1304.47 42.9 0 2 0 1295.47 43.6 0 2 0 1349.77 43 -1 -2 0 1936.81 63.29 -1 -2 0 1935.01 63.49 1 -2 0 1943.01 63.59 -1 -2 0 1937.11 63.39 1 -2 0 1923.91 64.39 -1 -2 0 1899.11 63.09 -1 2 0 1993.9 64.39 1 2 0 1916.51 63.09 -1 2 0 1947.61 63.49 1 2 0 2042.4 63.79 1 2 0 1895.81 63.39 1 2 0 1935.31 63.49 2 -2 0 550.64 19.1 -2 -2 0 541.25 18.9 2 -2 0 550.44 20.2 2 -2 0 536.65 18.9 2 -2 0 550.64 17.8 -2 -2 0 525.55 18.6 -2 2 0 547.55 17.9 2 2 0 555.74 18.8 -2 2 0 572.94 20.4 2 2 0 516.35 18.8 2 2 0 520.25 18.5 2 2 0 557.84 19.3 -2 2 0 543.95 19.1 3 -2 0 327.57 14.3 -3 -2 0 305.77 11.6 3 -2 0 329.07 10.8 3 -2 0 328.07 12.1 -3 -2 0 307.57 12.1 3 2 0 313.27 12.1 -3 2 0 318.07 13.1 -3 2 0 330.07 10.8 -3 2 0 322.17 12.2 4 -2 0 14.3 1.6 -4 -2 0 11.5 2.9 -4 -2 0 9.1 2.2 4 -2 0 10.1 3.6 4 2 0 15.4 2.6 -4 2 0 10.7 2.9 -4 2 0 11.4 1.5 -4 2 0 11.3 3.4 4 2 0 12.8 3 -5 -2 0 489.05 19 -5 -2 0 517.15 18 5 -2 0 512.15 17.1 -5 2 0 492.85 19.1 -6 -2 0 41.5 5.8 6 -2 0 38.9 3.4 -6 -2 0 47.4 4.6 -6 2 0 38 5.4 -6 2 0 36.6 3 -7 -2 0 229.48 11.7 -7 -2 0 233.58 10.1 7 -2 0 243.08 9.2 -7 2 0 219.78 11.9 -7 2 0 235.38 9.3 -8 -2 0 33.6 6.1 -8 -2 0 44.8 5.2 -8 2 0 47.8 7 -8 2 0 39.3 3.7 -9 -2 0 2.5 5.4 -9 -2 0 2.4 3.5 -9 2 0 8.8 3.2 -9 2 0 5.9 5.8 -10 -2 0 13.4 5.1 -10 -2 0 15.7 8.9 -10 2 0 22 4.3 -10 2 0 10.6 6.8 -11 -2 0 13.7 7.5 -11 -2 0 18 5.2 -11 2 0 21.4 4.6 -11 2 0 24.8 8.3 -12 -2 0 25.9 8.5 -12 -2 0 12.1 5.6 -12 2 0 16.7 8.6 -12 2 0 11.7 4.6 -13 -2 0 34.8 10.9 -13 -2 0 8.2 5.6 -13 2 0 24.1 5 -13 2 0 38 11 -14 -2 0 8 5.9 -14 2 0 25.8 10.5 -14 2 0 21.2 5.1 0 -3 0 2.2 1.7 0 -3 0 1.7 1.6 0 -3 0 -1 2 0 -3 0 1.6 2.5 0 3 0 2.4 2.3 0 3 0 2.6 1.5 0 3 0 5.1 3.1 1 -3 0 138.99 6.6 1 -3 0 123.49 5.3 1 -3 0 123.49 7.7 -1 -3 0 140.29 5.8 -1 -3 0 138.79 6.1 -1 -3 0 136.09 7 -1 -3 0 148.89 6.4 1 3 0 134.49 5.8 -1 3 0 139.19 8.1 1 3 0 146.69 6.8 1 3 0 139.49 7.6 1 3 0 143.79 6.3 -1 3 0 144.59 6.6 -2 -3 0 57.49 3.9 -2 -3 0 55.89 3.9 -2 -3 0 55.49 3.6 2 -3 0 60.09 6 -2 -3 0 62.79 5.5 2 -3 0 60.29 2.7 2 -3 0 53.69 3.7 2 3 0 55.19 4 -2 3 0 65.59 6.3 2 3 0 56.19 4 -2 3 0 57.09 4.3 2 3 0 50.59 4.7 2 3 0 49 4.1 3 -3 0 190.58 10.4 -3 -3 0 205.88 8.2 3 -3 0 199.08 8.6 3 -3 0 184.18 8.8 3 -3 0 204.88 7 -3 -3 0 203.98 8.7 3 3 0 206.78 8.6 -3 3 0 208.08 8.9 3 3 0 194.68 8.6 3 3 0 191.48 8.6 3 3 0 201.18 8.2 -3 3 0 199.08 10.3 4 -3 0 42.2 2.3 -4 -3 0 52.89 5.2 4 -3 0 45.3 4.3 -4 -3 0 41.4 3.9 -4 3 0 42.1 4.5 4 3 0 40 4.5 -4 3 0 49.9 2.7 4 3 0 37.1 4.3 -4 3 0 46 5.4 4 3 0 41.3 4.3 5 -3 0 82.59 3.8 -5 -3 0 80.89 6.5 -5 -3 0 81.39 5.3 -5 3 0 85.99 3.8 -5 3 0 82.59 6.3 5 3 0 88.99 5.9 -5 3 0 85.39 8.2 -6 -3 0 49.5 4.5 6 -3 0 41.5 2.9 -6 -3 0 47.8 6.7 -6 3 0 39.4 5.6 -6 3 0 37.7 2.9 -7 -3 0 15.1 5.2 -7 -3 0 7.9 3.5 7 -3 0 14.9 2.4 -7 3 0 12.3 2.3 -7 3 0 19 5.5 8 -3 0 13.2 2.8 -8 -3 0 6.9 5.1 -8 -3 0 9.3 3.8 -8 3 0 5 5.1 -8 3 0 8.7 2.5 -9 -3 0 15 6.4 -9 -3 0 17.5 4.7 -9 3 0 18.1 7.2 -9 3 0 24.2 3.7 -10 -3 0 61.39 9.4 -10 3 0 62.29 5.1 -11 -3 0 56.29 9.9 -11 -3 0 46.1 7 -11 3 0 49.3 5.5 -11 3 0 57.69 10.6 -12 -3 0 18.7 8.5 -12 -3 0 4.6 5.2 -12 3 0 9.6 4.1 -12 3 0 7.3 8.1 -13 -3 0 10.4 8 -13 -3 0 2.3 5.4 -13 3 0 10.4 4.2 0 -4 0 185.28 8.6 0 -4 0 195.78 8.3 0 -4 0 195.08 7.5 0 4 0 181.08 8.8 0 4 0 199.88 10.4 -1 -4 0 219.48 9.1 -1 -4 0 222.48 8.6 1 -4 0 217.28 9.4 1 -4 0 209.58 9.5 -1 -4 0 220.28 9.4 1 -4 0 212.38 8.2 1 -4 0 220.38 11.2 1 4 0 222.08 9.4 1 4 0 233.08 8.7 -1 4 0 227.68 11.5 1 4 0 228.58 10.8 1 4 0 199.08 9.7 -1 4 0 221.18 9.8 -2 -4 0 -2.3 2.3 -2 -4 0 3.6 2.4 -2 -4 0 5.3 2.6 2 -4 0 0.6 1.6 -2 -4 0 2.5 2.4 2 -4 0 -0.7 2.7 2 -4 0 -1 1.9 -2 4 0 8.4 4 2 4 0 2.5 2.3 2 4 0 0.1 2.8 -2 4 0 4.2 3.1 2 4 0 10.7 3.7 2 4 0 4 2.4 -3 -4 0 5.7 2.7 -3 -4 0 14.8 3.6 3 -4 0 9.2 1.6 3 4 0 8.3 3.1 3 4 0 8.6 3.7 3 4 0 8.1 3.6 -3 4 0 11.9 5.2 -4 -4 0 13.5 3.2 -4 -4 0 12.3 4 4 -4 0 11.9 3.3 4 -4 0 13.4 1.6 4 4 0 11 3.7 4 4 0 10.2 3.7 -4 4 0 11.6 4.6 5 -4 0 66.59 3.2 -5 -4 0 69.19 6.6 -5 -4 0 77.69 5.2 5 4 0 68.59 6 -5 4 0 75.49 3.8 -5 4 0 71.39 6.2 5 4 0 63.59 6 -5 4 0 69.99 8.2 -6 -4 0 68.69 5.4 -6 -4 0 71.39 7 6 -4 0 70.69 3.6 -6 4 0 71.19 8.7 6 4 0 71.59 6.2 6 4 0 73.39 6 -6 4 0 71.89 7.7 -7 -4 0 12.6 4.1 -7 -4 0 14.4 5.4 7 -4 0 9.1 2.1 -7 4 0 12.8 2.4 7 4 0 9.2 4.5 -7 4 0 17 5.4 7 4 0 8.1 3.2 8 -4 0 37.4 4.4 -8 -4 0 29.6 7.2 -8 -4 0 41.3 5.5 -8 4 0 40.7 7.8 8 4 0 37.3 6 -8 4 0 34.1 3.5 9 -4 0 3.7 3.9 -9 -4 0 1.5 4.2 -9 -4 0 8.9 6.7 -9 4 0 1.7 6.1 -9 4 0 4.5 2.7 -10 -4 0 7.5 6.6 -10 -4 0 14 5.4 -10 4 0 7.5 7.5 -10 4 0 10.3 3.3 -11 -4 0 3.2 4.6 -11 -4 0 5.1 6.6 -11 4 0 8.5 7.3 -11 4 0 9 3.3 -12 -4 0 3 5.6 -12 -4 0 11.6 8.2 -12 4 0 8.7 3.7 -12 4 0 6.9 7.8 -13 -4 0 7.7 8 -13 -4 0 5.6 5.9 -13 4 0 28.9 9.5 0 -5 0 -0.3 2.4 0 -5 0 1.2 2.2 0 5 0 0.8 4.8 0 5 0 -0.6 3.4 1 -5 0 125.89 7.1 -1 -5 0 118.09 6.8 1 -5 0 131.59 5.8 -1 -5 0 131.49 8.8 -1 -5 0 142.99 6.4 1 5 0 119.99 7.8 -1 5 0 117.29 7.6 1 5 0 141.79 6.3 -1 5 0 124.79 9.9 1 5 0 113.19 7.8 1 5 0 133.99 9.6 -2 -5 0 210.18 9.6 -2 -5 0 223.48 10.3 -2 -5 0 207.48 9 2 -5 0 210.08 8.1 2 5 0 204.88 10.5 2 5 0 197.98 9.7 -2 5 0 222.28 12.7 2 5 0 231.08 11.8 -2 5 0 208.08 10.2 -3 -5 0 62.39 5.5 3 -5 0 56.09 4.8 -3 -5 0 50.09 5 -3 -5 0 56.69 4.7 3 -5 0 57.09 3.4 3 -5 0 53.69 3.3 3 5 0 65.29 7.2 3 5 0 64.09 6 -3 5 0 65.39 6.3 -3 5 0 60.09 8.8 4 -5 0 175.18 6.7 -4 -5 0 183.38 9.4 -4 -5 0 180.68 8.4 -4 5 0 168.38 11.7 4 5 0 176.88 10 5 -5 0 84.29 3.7 -5 -5 0 83.19 5.9 5 5 0 85.69 7.2 -5 5 0 72.99 9.3 5 5 0 86.29 7.4 -6 -5 0 -2.7 3.1 6 -5 0 4.7 1.5 -6 -5 0 2.1 4.9 6 5 0 4.7 3.8 -6 5 0 -5.5 5.1 6 5 0 -1.2 4.1 -7 -5 0 25.9 5 -7 -5 0 36 7 -7 5 0 24.4 6.9 -7 5 0 43.1 7.5 7 5 0 29.9 5.9 -7 5 0 29.7 3.3 7 5 0 27.2 5.1 -8 -5 0 1.2 4.2 -8 -5 0 8.4 6.7 -8 5 0 1.7 5.1 8 5 0 1.5 4.4 8 5 0 -1.5 5.1 -8 5 0 -0.4 2.6 -9 -5 0 41.2 11.4 -9 -5 0 44.6 6.9 9 -5 0 42.2 4.5 -9 5 0 50.39 4.2 -9 5 0 45.9 8.4 9 5 0 46.5 7.6 -10 -5 0 0.6 7 -10 -5 0 2.9 5.1 -10 5 0 0.4 6 10 5 0 2 5.5 -10 5 0 2.6 2.8 -11 -5 0 2.7 4.8 -11 -5 0 9.4 7.9 11 5 0 2 5.9 -11 5 0 4.1 6.4 -11 5 0 2.6 3.1 -12 5 0 7.4 7.4 -13 -5 0 16 8.3 -13 -5 0 8.1 6.6 -13 5 0 35.6 9 13 5 0 5.4 8.6 0 -6 0 682.23 25.2 0 -6 0 691.03 24.1 0 6 0 700.73 26.2 0 6 0 696.93 27.9 1 -6 0 125.39 6 1 -6 0 118.89 7.2 -1 -6 0 132.29 6.5 -1 -6 0 121.99 7.1 1 6 0 141.39 10.4 1 6 0 119.89 8.2 -1 6 0 128.99 8.4 2 -6 0 88.09 4.7 2 -6 0 91.59 6.6 -2 -6 0 90.49 5.8 -2 -6 0 81.79 6.1 -2 6 0 90.09 7.4 2 6 0 100.39 9.9 2 6 0 94.69 9 -2 6 0 105.69 10 -3 -6 0 31.6 5 -3 -6 0 31.7 4.4 3 -6 0 24.8 2.7 3 -6 0 30.2 3.1 -3 6 0 27.3 6.3 -3 6 0 26.9 5.4 3 6 0 21.4 5.4 3 6 0 34.6 5.9 -4 -6 0 48.6 5 -4 -6 0 55.39 6.7 4 -6 0 52.19 3.2 4 -6 0 48.1 3.3 4 6 0 67.19 7.2 -4 6 0 45.5 7.7 4 6 0 41.3 6.5 -5 -6 0 117.79 7.2 -5 -6 0 120.89 8.7 5 6 0 100.29 8.5 -5 6 0 106.99 11.3 5 6 0 112.39 9.4 -6 -6 0 54.79 7.9 -6 -6 0 52.09 6.1 -6 6 0 38.7 8.2 6 6 0 46.2 6.7 6 6 0 51.89 7.3 -7 -6 0 -4.3 6.2 -7 -6 0 3.9 4.6 7 6 0 4.7 5.3 -7 6 0 5.5 7.7 7 6 0 -1.6 4.6 -8 -6 0 2.4 6.8 -8 -6 0 9.9 5.1 8 6 0 7.2 5.7 -9 -6 0 27.5 5.8 -9 -6 0 19.4 8.3 9 6 0 20 6.8 -10 -6 0 25.8 8.9 -10 -6 0 26 6.1 10 6 0 21.4 7.1 -10 6 0 63.89 11.5 -11 -6 0 15.1 7.6 11 6 0 3.1 6.4 -11 6 0 13.3 8.3 -12 -6 0 28.1 8.9 -12 -6 0 0.8 6.1 -12 6 0 28 9.3 12 6 0 20 8.3 0 -7 0 5.5 3.4 0 -7 0 3.2 2.8 0 7 0 6 5.8 0 7 0 10.8 4.6 1 -7 0 2.8 3.3 -1 -7 0 4.4 3.4 -1 -7 0 3.8 3.3 1 -7 0 1.6 2.6 1 7 0 4 4.5 -1 7 0 4 4.1 -1 7 0 2.7 5.7 1 7 0 0.3 5.2 -2 -7 0 34.5 5.4 -2 -7 0 35 4.6 2 -7 0 31.2 5.3 2 -7 0 28.5 3.6 2 7 0 36 6.3 -2 7 0 24.5 5.6 -2 7 0 34.2 7.8 3 -7 0 18 3.1 -3 -7 0 12 3.9 3 -7 0 17.9 4.9 3 7 0 18.9 6.3 -3 7 0 6.8 6 3 7 0 17.2 5.8 -3 7 0 18.5 5.4 4 -7 0 24.5 3.3 -4 -7 0 20.1 4.5 4 -7 0 22.8 3.5 -4 -7 0 20.8 5.5 4 7 0 32.7 7.2 -4 7 0 24 7.3 4 7 0 17.7 6 -5 -7 0 10.7 4.4 5 -7 0 6.8 2.6 -5 -7 0 6.3 5.7 5 7 0 -0.3 5.5 -5 7 0 3.8 7.3 5 7 0 4.3 5.3 -6 -7 0 7.7 6.9 -6 -7 0 13.1 5.2 6 7 0 0.9 5.9 -6 7 0 8.3 7.8 6 7 0 7.3 5.9 -7 -7 0 38.3 8.4 -7 -7 0 58.49 7.6 7 7 0 50.59 7.9 -7 7 0 42 9.6 7 7 0 56.99 8.7 -8 -7 0 42.9 7 -8 -7 0 31.2 8.7 -8 7 0 20.3 8.7 8 7 0 32.3 7.3 8 7 0 34.6 7.5 -9 -7 0 41.2 7.5 -9 -7 0 41.4 9.7 9 7 0 31 7.7 -10 -7 0 5.3 6.4 -10 -7 0 12.7 8.4 10 7 0 19 7.1 -11 -7 0 1.1 6.3 -11 -7 0 15.1 9.8 11 7 0 0.5 6.7 0 -8 0 45.5 5.1 0 -8 0 43 6.2 0 8 0 43.6 8.8 0 8 0 46.7 7 1 -8 0 12.9 3.7 -1 -8 0 26.8 4.6 1 -8 0 19.1 4.9 -1 8 0 17.3 5.8 -1 8 0 24.3 8 1 8 0 16.4 5.7 1 8 0 14 7.3 -2 -8 0 82.59 6.4 -2 -8 0 75.19 7.6 2 -8 0 81.89 5.5 2 8 0 71.29 9.8 2 8 0 88.49 9.2 -2 8 0 69.69 8.2 -2 8 0 64.39 11.4 3 -8 0 3.8 3.5 -3 -8 0 -2.1 4.6 3 -8 0 -1 2.9 -3 -8 0 1.9 3.9 3 -8 0 -0.6 4.3 -3 8 0 6 7.3 3 8 0 12.9 7.3 3 8 0 -3.4 5.5 -3 8 0 -4.4 4.9 -4 -8 0 3.8 5.6 4 -8 0 9.4 2.5 4 -8 0 5.2 4.4 -4 -8 0 7.7 4.5 4 -8 0 4.5 2.9 4 8 0 1.1 6.5 4 8 0 8.1 6 -5 -8 0 3.6 6.2 -5 -8 0 6.6 7.7 5 8 0 0 6.3 5 8 0 4.6 6.4 -5 8 0 2.1 7.3 -6 -8 0 -4.3 6.9 -6 -8 0 5.7 5 -6 8 0 -6.5 7.6 6 8 0 9.5 6.9 6 8 0 5 5.9 -7 -8 0 0.1 5.2 7 8 0 10 6.5 -7 8 0 -1.3 7.7 7 8 0 1.5 6.5 -8 -8 0 6.2 8.5 -8 -8 0 1.3 5.2 -8 8 0 -3.5 8.2 8 8 0 5.1 6.4 8 8 0 6.3 6.9 -9 -8 0 4.5 8.6 9 8 0 5 7.2 -10 -8 0 6.1 6.9 -10 -8 0 -2.1 8.4 10 8 0 5.4 7.5 0 -9 0 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5.7 -9 -6 7 75.79 8.6 -9 -6 7 76.69 11.4 -9 6 7 51.49 11.4 -9 6 7 87.09 10 9 6 -7 68.49 8.5 -8 -6 7 24.6 6.1 -8 6 7 19.6 8.7 8 6 -7 28.2 6.3 -8 6 7 32.4 7.8 -7 -6 7 9.6 6.9 -7 -6 7 3.4 4.4 7 6 -7 12 5.3 -7 6 7 4.1 7.3 -6 -6 7 11.6 6 -6 -6 7 7.3 4.4 -6 6 7 9.6 6.9 6 6 -7 6.1 4.7 -5 -6 7 54.39 7.4 -5 -6 7 56.39 5.9 -5 6 7 50.69 8.6 5 6 -7 70.79 7.4 5 6 -7 60.49 6.5 -4 -6 7 16 4.1 -4 -6 7 15.2 4.7 4 -6 -7 14.5 3.3 -4 -6 7 14.1 3.1 -4 6 7 3.1 5.5 -4 6 7 12.4 4.8 4 6 -7 17.1 4.5 4 6 -7 13.9 4.6 -3 -6 7 67.69 6.5 -3 -6 7 65.99 6 -3 -6 7 59.29 5.5 3 6 -7 78.29 6.9 3 6 -7 59.99 6.9 -3 6 7 62.39 8.8 -3 6 7 73.49 7.2 -2 -6 7 141.29 7.3 2 -6 -7 120.99 5.6 -2 -6 7 135.89 8.3 -2 6 7 137.79 11.8 2 6 -7 133.59 8.2 2 6 -7 142.09 9.5 -2 6 7 139.39 8.9 -1 -6 7 21.8 4.5 -1 -6 7 25 3.8 1 -6 -7 28.8 3.1 -1 6 7 27.7 5.2 -1 6 7 25.2 3 1 6 -7 31.3 5.1 -1 6 7 25.6 6.4 1 6 -7 28.6 5.6 0 -6 7 53.79 5.9 0 -6 7 58.59 4.6 0 -6 -7 69.99 4.2 0 6 7 59.29 6.9 0 6 7 60.39 4.2 0 6 -7 44.4 6.4 0 6 -7 54.89 5.6 0 6 7 62.49 8.1 -1 6 -7 16.7 5 -2 -6 -7 10.5 3.5 -2 -6 -7 16.7 3.2 2 -6 7 15 4.6 2 6 7 14.3 4.9 -2 6 -7 1.6 4.6 2 6 7 19.4 5.8 2 6 7 7.1 2.9 -2 6 -7 16.1 4.2 -3 -6 -7 16.2 3.6 3 -6 7 16.9 2.6 -3 -6 -7 14.8 4.4 3 6 7 16.5 5.6 -3 6 -7 20.3 6.2 3 6 7 17 5.6 -4 -6 -7 43.7 5.9 4 -6 7 38.9 3.5 -4 -6 -7 49.4 5.1 -4 6 -7 44.8 7.3 4 6 7 46 6.7 4 6 7 41.3 6.6 -5 -6 -7 3.6 5 5 -6 7 1.4 2 -5 -6 -7 1.6 3.6 5 6 7 7 6 5 6 7 1.2 5 -6 -6 -7 -3.5 5.4 -6 -6 -7 2.7 3.8 6 6 7 2.7 5.3 6 6 7 5.2 5.5 -7 -6 -7 138.99 10.8 7 6 7 120.79 10.9 -8 -6 -7 9.2 5 -8 -6 -7 11 6.5 8 6 7 12.6 6.1 8 6 7 15.7 5.8 -9 -6 -7 13.1 5.6 -9 -6 -7 5.4 6.7 -9 6 -7 -3.8 3.2 9 6 7 2.2 6 9 6 7 2.3 5.9 -10 -6 -7 14.4 7.7 -10 -6 -7 7.1 5.6 10 6 7 6.4 5.8 -10 6 -7 14.6 3.9 10 6 7 1.3 6.4 -11 -6 -7 9.4 7.8 -11 -6 -7 -1.7 5.5 11 6 7 5.7 5.8 11 6 7 8.9 7.8 -12 -6 -7 18 8.6 12 6 7 11.7 8.6 -11 -7 7 4.9 10 -11 -7 7 9.5 6.7 11 7 -7 5.8 6.4 -10 -7 7 9.2 5.9 -10 -7 7 -3.6 8 -10 7 7 2.2 8.4 10 7 -7 13.1 6.5 -9 -7 7 4.2 8.4 -9 -7 7 16.1 6 9 7 -7 13.2 6.3 -9 7 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5.4 -5 8 7 -0.1 8.2 5 8 -7 -3.9 5.8 -4 -8 7 48.3 8 -4 -8 7 54.89 6.9 4 -8 -7 44.5 6.4 4 8 -7 42.2 7.7 4 8 -7 55.09 8.4 -4 8 7 39.1 10.7 3 -8 -7 51.29 6.5 -3 -8 7 63.59 7 3 -8 -7 54.69 3.9 -3 -8 7 56.29 7.8 -3 8 7 49.8 10.2 -3 8 7 60.19 8.6 3 8 -7 74.89 8.6 3 8 -7 57.09 8.7 2 -8 -7 6.9 3 -2 -8 7 11.9 4.5 -2 -8 7 9.1 4.9 -2 8 7 8.7 7.7 -2 8 7 13.1 5.7 2 8 -7 12.3 6.8 2 8 -7 4.6 5.1 -1 -8 7 47.4 6.9 -1 -8 7 53.79 5.8 1 -8 -7 43.6 4.4 -1 8 7 57.09 8.4 1 8 -7 49.6 7.5 -1 8 7 39 9.5 1 8 -7 53.09 8.5 0 -8 -7 41.9 4.5 0 -8 7 46.6 5.6 0 -8 7 44.3 6.8 0 8 7 39.3 9.3 0 8 7 62.69 8.5 0 8 -7 34.6 6.5 0 8 -7 37.9 7.9 1 -8 7 7.6 3.8 1 -8 7 5.5 4.8 -1 -8 -7 3.8 3.5 -1 -8 -7 3.3 4.4 -1 8 -7 -2.4 6 -1 8 -7 -1.4 4.5 1 8 7 4 6.9 1 8 7 -2.4 5.7 -2 -8 -7 201.18 9.6 -2 -8 -7 187.88 10.2 2 -8 7 179.38 11.7 2 8 7 198.18 12.8 2 8 7 182.08 15.1 -2 8 -7 167.58 11.5 -2 8 -7 199.08 14.7 -3 -8 -7 60.99 7.8 3 -8 7 61.79 5.8 -3 -8 -7 62.19 6 3 -8 7 81.19 9.9 -3 8 -7 79.49 10.8 3 8 7 59.89 9 3 8 7 62.49 9.9 -4 -8 -7 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2.8 3.2 4 -5 -9 11.8 3 -4 5 9 12.4 4.3 4 5 -9 8.1 3.6 -4 5 9 10.8 5.9 -3 -5 9 59.19 6.1 -3 -5 9 55.09 5.5 3 5 -9 50.49 5.4 -3 5 9 70.79 6.7 3 5 -9 53.19 6 -3 5 9 43.4 7.4 -2 -5 9 119.39 7.7 -2 -5 9 114.29 7.4 -2 -5 9 118.89 6.2 -2 -5 9 108.19 6.5 2 -5 -9 121.99 4.8 2 5 -9 106.59 7.1 -2 5 9 128.39 8.1 2 5 -9 132.89 8.1 -2 5 9 118.39 10.6 1 -5 -9 52.79 3.3 -1 -5 9 69.79 5 -1 -5 9 66.49 4.7 -1 -5 9 45.5 5.6 -1 -5 9 63.09 5.7 -1 5 9 54.69 3.6 1 5 -9 53.49 6.4 -1 5 9 55.39 6.1 -1 5 9 71.79 8.9 1 5 -9 53.99 5.1 0 -5 -9 43.8 3.3 0 -5 9 50.59 5.3 0 -5 9 43 3.9 0 -5 9 51.39 4.8 0 5 9 57.89 6.3 0 5 -9 46.4 5.6 0 5 9 44.1 3.5 0 5 9 35.1 6.6 0 5 -9 46.2 5 1 -5 9 81.49 5.7 -1 -5 -9 84.89 4.9 1 -5 9 80.89 5.7 1 -5 9 101.99 7.3 1 5 9 111.69 7.5 -1 5 -9 97.19 6.1 1 5 9 84.19 5.1 -1 5 -9 85.09 8.1 1 5 9 90.99 8.9 -2 -5 -9 60.89 4.4 -2 -5 -9 64.79 4.8 2 -5 9 57.69 4.1 2 5 9 68.39 4.5 -2 5 -9 43.8 6.1 3 -5 9 236.88 9.3 -3 -5 -9 236.68 10.1 -3 -5 -9 226.78 9.6 -3 5 -9 222.68 12.6 3 5 9 241.38 12.7 3 5 9 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-0.1 10.2 -4 -4 54 -14.6 7.4 -4 4 54 17.5 13.3 -3 -4 54 -0.3 7.6 3 -4 -54 5.2 5.7 -3 4 54 0.4 7.9 2 -4 -54 0.9 5.5 -2 -4 54 1.2 8.9 -2 4 54 1.4 9.7 -2 4 54 -4.5 7.2 1 -4 -54 -1 5.3 -1 -4 54 -10.2 6.4 -1 4 54 -9.1 9.6 0 -4 54 -1.4 7.4 0 -4 -54 12.6 5.9 0 4 54 0 9.9 -1 -4 -54 12.5 6.1 1 -4 54 3.5 7.6 1 4 54 -2.1 10 2 -4 54 -3.1 7.6 -2 -4 -54 4.5 6 -3 -5 54 -15.9 6.6 3 -5 -54 -2.5 4.8 -3 5 54 -6.3 8.8 -3 5 54 -10.9 10.4 -2 -5 54 14 9 2 -5 -54 21.8 6.3 -2 5 54 18.2 11.9 -2 5 54 8.4 9 -1 -5 54 -5.1 7.2 1 -5 -54 0.7 5.4 -1 5 54 -4.5 10.8 0 -5 -54 7.1 5.6 0 -5 54 2.2 7.7 -7 0 55 12.1 8.7 -7 0 55 -18.3 7.9 -6 0 55 -14.5 7.7 -5 0 55 -19.2 7.1 -5 0 55 4.9 7.8 -4 0 55 1.9 7.4 -4 0 55 -13.3 7.2 -3 0 55 24.6 9.2 -3 0 55 8 7.8 -2 0 55 4.2 7.9 -2 0 55 -6.8 6.4 -1 0 55 19.4 7.9 -1 0 55 21.8 9.2 0 0 -55 10.5 7.1 0 0 55 -6.2 6 1 0 55 27.8 10.1 -1 0 -55 21.6 6.7 -2 0 -55 6.7 6.6 2 0 55 -7.5 8.4 -3 0 -55 7.9 6.1 3 0 55 12.7 9.8 4 0 55 -6.8 9 -7 1 55 6 8.4 -6 -1 55 7.2 7 -6 -1 55 -15.2 7.8 -6 1 55 0.9 7.9 -6 1 55 -18.3 8.9 -5 -1 55 -15.3 7.6 -5 -1 55 11.8 8.1 -5 1 55 7.5 8.6 -4 -1 55 23.8 8.5 -4 -1 55 19.2 9 -4 1 55 15.8 9.5 -4 1 55 6.8 8.3 -3 -1 55 -5 7.1 -3 -1 55 -5.8 6.6 -3 1 55 -9.8 6.4 -3 1 55 9 8.4 -2 -1 55 -5.9 5.9 -2 -1 55 1.8 7.2 -2 1 55 -6.7 6.2 -2 1 55 -6.4 8.1 -1 -1 55 -3.9 6.6 1 -1 -55 8.9 6.1 -1 1 55 0.7 5.8 -1 1 55 -4.8 7.4 0 -1 55 -3.1 6.1 0 -1 -55 6.5 6.1 0 1 55 -3.3 8 0 1 55 -7.8 5.5 0 1 -55 3.4 7.8 1 -1 55 22.4 9.6 -1 1 -55 19.1 7.7 -2 -1 -55 1.9 6.1 2 -1 55 2.8 8 -2 1 -55 10.3 7.5 2 1 55 0.1 7.7 -3 -1 -55 11.4 6.8 3 -1 55 16.2 11.3 -3 1 -55 9.2 6.9 -6 -2 55 3 9.4 -6 2 55 -1.4 8.3 -5 -2 55 -15.2 7.8 -5 -2 55 9.3 6.5 -5 2 55 -5.4 7.8 -4 -2 55 13.6 7 -4 -2 55 -12 7.7 -4 2 55 -14.3 7 -4 2 55 10.4 9.4 -3 -2 55 4.8 7.4 -3 -2 55 -2.7 6.3 -3 2 55 1 9.2 -3 2 55 -17.3 7 2 -2 -55 36.4 7.7 -2 -2 55 32.2 8.9 -2 2 55 31.3 10.9 -2 2 55 27.5 8.3 -1 -2 55 2.1 6.7 1 -2 -55 12.8 6.3 -1 2 55 0.2 8.6 -1 2 55 -7.7 6.5 0 -2 -55 17.8 7 0 -2 55 2.4 7.4 0 2 55 12.5 9.5 0 2 55 1.3 6.2 -1 -2 -55 -10.4 6.2 1 -2 55 3.8 7.2 -1 2 -55 8.8 6.7 1 2 55 2.9 6.2 1 2 55 4.1 9 -2 -2 -55 -4.1 5.8 2 -2 55 -1 7.6 -2 2 -55 6.2 6.5 2 2 55 12.7 8 2 2 55 -5.7 9.6 -3 -2 -55 3.8 6.8 -5 3 55 7.7 10 -4 -3 55 4.7 8.7 -4 -3 55 15.2 7 -4 3 55 11.4 10 -3 -3 55 5.3 7.6 -3 3 55 14.9 10.3 -2 -3 55 0.7 7.1 2 -3 -55 2 5.7 -2 3 55 1.4 9.5 -1 -3 55 1.3 7.5 1 -3 -55 -2.9 5.6 0 -3 55 11.9 7.6 0 -3 -55 20.2 7.1 0 3 55 14.8 10.2 1 -3 55 0 8.6 1 3 55 -4.7 9 -2 -3 -55 15.3 7 2 -3 55 47.7 14.4 2 3 55 16.5 10.2 -4 -4 55 -14.4 7.5 -4 4 55 1.9 10.5 -3 -4 55 -5.7 7.1 -3 4 55 -3.1 9.6 -3 4 55 2.8 9.1 -2 -4 55 8.2 8.1 2 -4 -55 21.2 5.9 -2 4 55 3.9 10.1 -2 4 55 0.7 7.8 1 -4 -55 8.5 6 -1 -4 55 -7.8 6.6 -1 4 55 2.6 10.2 0 -4 -55 18.9 6.2 0 -4 55 -3.6 7 0 4 55 13.7 11.6 1 -4 55 -11.1 6.4 1 4 55 0.5 11.4 -6 0 56 0.3 7.7 -5 0 56 8.7 8.9 -5 0 56 -15.4 7.3 -4 0 56 4.7 7.8 -4 0 56 11.9 8.5 -3 0 56 8.5 8.2 -3 0 56 -3.9 6.6 -2 0 56 -4.6 5.9 -2 0 56 2.2 7.5 -1 0 56 -7.2 7.5 -1 0 56 -1.5 6.6 0 0 56 18.5 7.4 0 0 -56 12.5 7.6 1 0 56 2.2 7 -1 0 -56 10.7 6.6 -2 0 -56 26.5 8.9 2 0 56 11.4 8.3 3 0 56 5.2 10.1 -6 -1 56 17.6 8.2 -6 1 56 0.4 8.3 -5 -1 56 -13.5 8.5 -5 1 56 -6 7.2 -5 1 56 -20.7 7.4 -4 -1 56 -15.5 7.2 -4 -1 56 2 7.4 -4 1 56 -7.3 7.6 -4 1 56 6.6 8.8 -3 -1 56 6.6 8 -3 -1 56 17.6 7.9 -3 1 56 22.7 9.6 -3 1 56 14.8 8 -2 -1 56 21.2 8.7 -2 -1 56 15.1 8.7 -2 1 56 15.5 9.3 -2 1 56 7.4 7.8 -1 -1 56 2.6 6.6 1 -1 -56 -2.3 5.5 -1 1 56 -3.9 7.7 -1 1 56 6.4 7 0 -1 56 12.4 7.2 0 -1 -56 8.6 7.1 0 1 56 27.4 9.7 0 1 -56 4.9 6.7 0 1 56 4.5 6.5 -1 -1 -56 -9.3 5.7 1 -1 56 10.2 7.7 1 1 56 0.4 8.5 1 1 56 5 7.2 -1 1 -56 9.6 7.1 -2 -1 -56 6.1 7 2 -1 56 9.4 8.5 2 1 56 2.2 8.8 -2 1 -56 16.3 7.1 3 -1 56 1.9 9.2 -3 -1 -56 4.5 7.2 -6 2 56 12.7 9.7 -5 -2 56 -3.6 9.1 -5 -2 56 13.2 7.3 -5 2 56 13.9 9.8 -4 -2 56 -6.5 8.3 -4 2 56 13.4 9.2 -3 -2 56 3.4 7.4 -3 -2 56 1.1 6.8 -3 2 56 12.6 10.8 -3 2 56 -0.7 8.6 2 -2 -56 6.8 6.1 -2 -2 56 6.3 7.3 -2 2 56 -7.9 7 -2 2 56 12.4 9 -1 -2 56 16.4 7.6 1 -2 -56 5.5 6.2 -1 2 56 5.1 9.2 -1 2 56 -9.4 6.2 0 -2 -56 7.1 6.6 0 -2 56 1 7 0 2 56 -1 10.1 0 2 56 -4.8 6.2 -1 -2 -56 10.9 6.8 1 -2 56 -0.8 8 1 2 56 4.7 7.3 1 2 56 5.9 9.7 2 -2 56 0.1 8.9 -2 -2 -56 2.9 6.5 2 2 56 14.4 8.4 2 2 56 0.9 10.3 -5 -3 56 -14.6 8.4 -5 3 56 12.7 10.3 -4 -3 56 -11.4 8.8 -4 -3 56 12.5 6.6 -4 3 56 -4.2 9.3 -3 -3 56 -4.7 7.4 -3 3 56 20.1 11.1 -2 -3 56 1.8 7.5 2 -3 -56 12.1 6.3 -1 -3 56 -0.4 7.7 1 -3 -56 3.6 5.6 -1 3 56 7.2 10.2 0 -3 56 -8.2 7.2 0 -3 -56 6.8 6.3 0 3 56 6.1 9.5 -1 -3 -56 2.5 6.9 1 -3 56 -4.1 8.4 1 3 56 6.4 10.6 -3 -4 56 -6.5 7.3 -3 4 56 -11.3 7.8 -3 4 56 9.1 10.8 2 -4 -56 3.8 5.5 -2 -4 56 -2 7.5 -2 4 56 12.7 10.7 -1 -4 56 -6.2 7.6 1 -4 -56 -0.6 5.9 -1 4 56 14.1 12 0 4 56 11.9 11.1 -5 0 57 -14.4 7.1 -5 0 57 14.5 9.3 -4 0 57 4.9 7.9 -4 0 57 -16.4 7.5 -3 0 57 5.2 7.6 -3 0 57 40.2 10.5 -2 0 57 -8.5 5.6 -2 0 57 3.2 7.9 -1 0 57 10.5 7.6 -1 0 57 7.4 8.9 0 0 57 -4.6 6.5 0 0 -57 7.6 6.9 -1 0 -57 11 6.5 1 0 57 4.7 8.3 2 0 57 -6.1 8.4 -2 0 -57 -6.4 6.4 -5 -1 57 17.9 8.1 -5 -1 57 -5.1 9 -5 1 57 -12.9 9.4 -5 1 57 10.9 8.7 -4 -1 57 14 8.3 -4 -1 57 -2.5 8.4 -4 1 57 0.2 8.9 -4 1 57 20.7 9.6 -3 -1 57 4.1 7.9 -3 -1 57 -6 7.7 -3 1 57 -11 7.2 -3 1 57 12.7 8.8 -2 -1 57 -1.3 7.7 -2 -1 57 -9.5 6.6 -2 1 57 -6.6 8.1 -2 1 57 -9 7.1 -1 -1 57 -2.8 6.8 1 -1 -57 0.6 6.1 -1 1 57 0.5 9.3 -1 1 57 -6.2 6.4 0 -1 -57 10.6 6.9 0 -1 57 -2.7 6.3 -1 -1 -57 11.8 8.1 -1 1 -57 7.5 7.1 1 1 57 -1.4 8 1 1 57 6.6 7.3 2 -1 57 -2.2 8.1 -2 -1 -57 -0.1 6.8 2 1 57 7.2 9.1 -5 -2 57 10.4 8.2 -5 -2 57 -22.2 8.8 -5 2 57 8.8 9.1 -4 -2 57 -11 8.6 -4 -2 57 1.4 6.6 -4 2 57 7.4 9.3 -3 -2 57 0 7.5 -3 -2 57 0.7 8 -3 2 57 13.2 10.4 -2 -2 57 9.2 7.9 -2 2 57 18 10.3 -1 -2 57 -2.1 6.8 1 -2 -57 5.8 6.5 -1 2 57 -11.6 6.9 0 -2 57 7.2 8.9 0 -2 -57 -7.4 7.1 0 2 57 4 8.9 0 2 57 3.2 7.4 -1 -2 -57 7 6.4 1 -2 57 -3.6 8 1 2 57 -3.5 8 1 2 57 -4.1 9 -4 -3 57 -3.9 8.3 -4 3 57 13.2 12.3 -3 -3 57 -2.6 7.1 2 -3 -57 4.2 6 -2 3 57 2.2 10.6 1 -3 -57 1.6 5.6 -1 3 57 4.1 9.8 0 -3 57 7.5 8.2 0 3 57 17.3 10.7 -5 0 58 -18 7.6 -5 0 58 -2 8.5 -4 0 58 9 8.7 -4 0 58 33.5 9.7 -3 0 58 1.6 7.8 -3 0 58 -5.9 7.3 -2 0 58 5.3 6.6 -2 0 58 -5.6 8.2 -1 0 58 -1.5 6.7 -1 0 58 -0.5 8.4 0 0 -58 13.6 6.4 0 0 58 6.2 7.7 -1 0 -58 8.3 6.5 1 0 58 1 6.3 -4 -1 58 -8 8.7 -4 -1 58 3.5 7.6 -4 1 58 8.9 9.8 -3 -1 58 14.2 8 -3 -1 58 -6 7.9 -3 1 58 19.5 10 -3 1 58 2.4 8.7 -2 -1 58 12.7 8.6 -2 -1 58 -3.6 7.5 -2 1 58 28.6 10.5 -2 1 58 -2.2 7.9 1 -1 -58 11 6.3 -1 -1 58 -11.8 6.6 -1 1 58 -7.1 9.1 0 -1 58 4.4 9 0 -1 -58 11.2 6.7 0 1 58 -6.4 6.5 0 1 58 9.7 9.3 1 -1 58 -11.9 7.4 -1 -1 -58 2.3 7.1 1 1 58 -4.7 8.2 -1 1 -58 9.6 8.2 1 1 58 -0.3 7.1 -4 -2 58 -13.5 8.2 -4 -2 58 -0.7 7 -4 2 58 20.7 9.7 -3 -2 58 -0.2 7.8 -3 -2 58 7.8 7.4 -3 2 58 5.9 9.9 -2 -2 58 -6.1 6.7 -1 -2 58 -9.8 6.8 -1 2 58 9.1 9.5 0 -2 58 3 8.4 0 -2 -58 4.2 6.6 0 2 58 14.8 10.4 -3 0 59 27.2 9.9 -3 0 59 10.3 9.7 -2 0 59 -2.6 6.5 -2 0 59 10.7 9.3 -1 0 59 15.8 9 -1 0 59 -0.2 6.9 0 0 59 1.3 8.3 0 0 -59 -4.5 6.1 0 0 59 -3.2 6 -3 -1 59 1.4 8.3 -3 -1 59 -20.3 7.9 -3 1 59 -16.8 8.2 -3 1 59 8.8 9.3 -2 -1 59 -3.8 7.6 -2 -1 59 -2 7.9 -2 1 59 -8.1 7.8 -2 1 59 14.8 9.4 -1 -1 59 0.6 8.6 1 -1 -59 3.2 6 -1 -1 59 -4.9 7.1 -1 1 59 8 10.2 -1 1 59 -1.6 6.8 0 -1 59 -1.7 7 0 -1 -59 10 6.7 0 1 59 -7.1 7.2 0 1 59 -10.4 8.1 _iucr_refine_instructions_details ; TITL mo_d20369_0m_a.res in P2(1)/n d20369.res created by SHELXL-2018/3 at 17:05:51 on 07-Dec-2019 CELL 0.71073 12.1987 10.166 50.127 90 96.831 90 ZERR 4 0.002 0.0016 0.0081 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F Fe N O P UNIT 200 240 24 4 12 32 4 DFIX 1.55 C25 C26 SIMU 0.005 0.02 2 RIGU 0.005 0.001 C19 N3 RIGU 0.005 0.005 C16 N2 EADP C15 C17 EADP C13 C16 L.S. 10 PLAN 20 SIZE 0.01 0.52 0.68 TEMP -73.24 BOND $H LIST 6 ABIN fmap 2 acta MERG 2 OMIT 0 2 0 OMIT 0 2 2 OMIT 0 1 4 OMIT 0 1 6 OMIT 2 0 8 OMIT -1 1 21 OMIT 2 0 6 OMIT 1 0 11 OMIT 0 1 11 OMIT -2 2 29 OMIT 0 4 9 OMIT 0 5 2 OMIT 0 3 15 OMIT 3 3 5 OMIT -1 2 3 OMIT 0 1 24 OMIT -1 1 23 OMIT -1 3 28 OMIT 0 3 11 OMIT -1 0 5 OMIT 2 1 8 OMIT 0 6 7 OMIT -2 2 24 OMIT 0 5 17 OMIT 2 0 10 REM REM REM WGHT 0.101700 20.886799 FVAR 0.21006 0.45194 C1 1 0.182157 0.732172 0.501665 11.00000 0.05525 0.06787 = 0.05027 0.00198 -0.00802 0.00680 AFIX 13 H1 2 0.145916 0.808815 0.509542 11.00000 -1.20000 AFIX 0 C2 1 0.170457 0.602816 0.508841 11.00000 0.05017 0.07214 = 0.04554 0.00662 -0.00329 -0.00680 AFIX 13 H2 2 0.123687 0.569357 0.522461 11.00000 -1.20000 AFIX 0 C3 1 0.235772 0.524457 0.493032 11.00000 0.05969 0.05864 = 0.04353 0.00550 -0.00771 -0.00605 AFIX 13 H3 2 0.243470 0.426544 0.493706 11.00000 -1.20000 AFIX 0 C4 1 0.287143 0.610087 0.476477 11.00000 0.06088 0.06126 = 0.04381 0.00390 -0.00377 -0.00028 AFIX 13 H4 2 0.339250 0.583571 0.463475 11.00000 -1.20000 AFIX 0 C5 1 0.254136 0.740152 0.481382 11.00000 0.06203 0.05874 = 0.04714 0.00713 -0.00726 0.00027 AFIX 13 H5 2 0.277337 0.821870 0.472467 11.00000 -1.20000 AFIX 0 C6 1 0.438898 0.551989 0.541272 11.00000 0.02946 0.04537 = 0.04440 -0.00222 0.00431 0.00648 AFIX 13 H6 2 0.444733 0.453895 0.541910 11.00000 -1.20000 AFIX 0 C7 1 0.496596 0.636366 0.525158 11.00000 0.03196 0.05223 = 0.04380 -0.00663 0.00732 0.00258 AFIX 13 H7 2 0.550045 0.608597 0.512582 11.00000 -1.20000 AFIX 0 C8 1 0.465228 0.766488 0.530315 11.00000 0.03957 0.04578 = 0.04670 -0.00061 0.00759 -0.00329 AFIX 13 H8 2 0.491568 0.847362 0.521673 11.00000 -1.20000 AFIX 0 C9 1 0.387588 0.763013 0.548616 11.00000 0.03963 0.03706 = 0.04556 -0.00308 0.00661 0.00178 AFIX 13 H9 2 0.350192 0.841159 0.555605 11.00000 -1.20000 AFIX 0 C10 1 0.370693 0.628829 0.555773 11.00000 0.03514 0.03698 = 0.03863 -0.00291 0.00677 0.00158 C11 1 0.290750 0.579683 0.573800 11.00000 0.04019 0.04053 = 0.03227 -0.00408 0.00272 -0.00306 AFIX 23 H11A 2 0.283261 0.483108 0.571802 11.00000 -1.20000 H11B 2 0.217438 0.619483 0.568345 11.00000 -1.20000 AFIX 0 C12 1 0.251415 0.554460 0.620984 11.00000 0.05293 0.07027 = 0.04116 -0.00170 0.01184 -0.00966 AFIX 23 H12A 2 0.174622 0.582031 0.614954 11.00000 -1.20000 H12B 2 0.254511 0.457291 0.619996 11.00000 -1.20000 AFIX 0 C13 1 0.281494 0.596233 0.648982 11.00000 0.08266 0.10755 = 0.05492 -0.00525 0.01345 -0.01762 C14 1 0.228252 0.707189 0.658263 11.00000 0.09451 0.10304 = 0.05184 -0.00734 0.01306 -0.01931 AFIX 43 H14 2 0.173575 0.751431 0.646477 11.00000 -1.20000 AFIX 0 C15 1 0.253762 0.752247 0.683856 11.00000 0.09404 0.11831 = 0.05904 -0.00415 0.01039 -0.01433 AFIX 43 H15 2 0.215369 0.825341 0.690050 11.00000 -1.20000 AFIX 0 C16 1 0.333453 0.692571 0.700205 11.00000 0.08266 0.10755 = 0.05492 -0.00525 0.01345 -0.01762 C17 1 0.385880 0.580594 0.693568 11.00000 0.09404 0.11831 = 0.05904 -0.00415 0.01039 -0.01433 AFIX 43 H17 2 0.438173 0.537526 0.706183 11.00000 -1.20000 AFIX 0 C18 1 0.358228 0.528993 0.666050 11.00000 0.08576 0.12150 = 0.05966 -0.00687 0.01181 -0.00641 AFIX 43 H18 2 0.392466 0.451689 0.660337 11.00000 -1.20000 AFIX 0 C19 1 0.424428 0.774214 0.767539 11.00000 0.11464 0.13977 = 0.07217 -0.01981 0.00419 0.00209 C20 1 0.377485 0.885358 0.776074 11.00000 0.11203 0.13775 = 0.06348 -0.02077 0.00198 0.00403 AFIX 43 H20 2 0.325001 0.932420 0.764199 11.00000 -1.20000 AFIX 0 C21 1 0.406627 0.931037 0.802591 11.00000 0.11269 0.13708 = 0.06304 -0.02399 0.00123 0.00575 AFIX 43 H21 2 0.373762 1.009487 0.808196 11.00000 -1.20000 AFIX 0 C22 1 0.478666 0.867340 0.819885 11.00000 0.11334 0.13722 = 0.06152 -0.03023 0.00224 0.00801 C23 1 0.521862 0.749808 0.811472 11.00000 0.12424 0.14274 = 0.07461 -0.03103 -0.00082 0.01196 AFIX 43 H23 2 0.568752 0.698326 0.823865 11.00000 -1.20000 AFIX 0 C24 1 0.496758 0.706450 0.784777 11.00000 0.12600 0.14241 = 0.07825 -0.03167 0.00282 0.00902 AFIX 43 H24 2 0.530806 0.629370 0.778898 11.00000 -1.20000 AFIX 0 PART 1 C25 1 0.515980 0.896359 0.848497 21.00000 0.11332 0.13808 = 0.06157 -0.03000 0.00078 0.00736 AFIX 23 H25A 2 0.566278 0.826085 0.856216 21.00000 -1.20000 H25B 2 0.451603 0.899594 0.858784 21.00000 -1.20000 AFIX 0 C26 1 0.576828 1.030541 0.850547 21.00000 0.10911 0.14454 = 0.08661 -0.03422 -0.00866 0.00849 AFIX 33 H26A 2 0.601658 1.050130 0.869444 21.00000 -1.50000 H26B 2 0.640827 1.026495 0.840466 21.00000 -1.50000 H26C 2 0.526457 1.099808 0.843027 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C25' 1 0.496870 0.919343 0.848798 -21.00000 0.11277 0.13778 = 0.06138 -0.03048 0.00090 0.00784 AFIX 23 H25C 2 0.456015 1.002739 0.850175 -21.00000 -1.20000 H25D 2 0.469647 0.854619 0.861220 -21.00000 -1.20000 AFIX 0 C26' 1 0.612312 0.940677 0.855716 -21.00000 0.11198 0.13785 = 0.06760 -0.02090 -0.01295 -0.00151 AFIX 33 H26D 2 0.625909 0.974005 0.874157 -21.00000 -1.50000 H26E 2 0.651966 0.857550 0.854374 -21.00000 -1.50000 H26F 2 0.638383 1.005135 0.843369 -21.00000 -1.50000 AFIX 0 PART 0 C27 1 0.540246 0.858722 0.632262 11.00000 0.06311 0.04497 = 0.09368 -0.00855 -0.00402 -0.01187 AFIX 23 H27A 2 0.550121 0.817442 0.650275 11.00000 -1.20000 H27B 2 0.576660 0.945896 0.633598 11.00000 -1.20000 AFIX 0 C28 1 0.590386 0.776553 0.613281 11.00000 0.05119 0.04641 = 0.09582 0.00062 0.00513 -0.00876 AFIX 23 H28A 2 0.562926 0.802634 0.594652 11.00000 -1.20000 H28B 2 0.671601 0.787471 0.615876 11.00000 -1.20000 AFIX 0 C29 1 0.621738 0.552960 0.603646 11.00000 0.04165 0.05388 = 0.09025 -0.00925 0.00933 -0.00166 AFIX 23 H29A 2 0.701563 0.573478 0.606800 11.00000 -1.20000 H29B 2 0.597507 0.559419 0.584128 11.00000 -1.20000 AFIX 0 C30 1 0.601095 0.418374 0.613386 11.00000 0.04550 0.05014 = 0.09434 -0.01139 -0.00137 0.00483 AFIX 23 H30A 2 0.640366 0.353184 0.603332 11.00000 -1.20000 H30B 2 0.629356 0.410971 0.632675 11.00000 -1.20000 AFIX 0 C31 1 0.460250 0.254459 0.611693 11.00000 0.04888 0.03714 = 0.08587 -0.00157 -0.01040 0.00584 AFIX 23 H31A 2 0.393951 0.244351 0.621141 11.00000 -1.20000 H31B 2 0.522442 0.209018 0.622398 11.00000 -1.20000 AFIX 0 C32 1 0.439591 0.192574 0.584675 11.00000 0.04923 0.03912 = 0.07714 -0.00330 -0.00212 0.00778 AFIX 23 H32A 2 0.499681 0.214686 0.573799 11.00000 -1.20000 H32B 2 0.435570 0.095703 0.586333 11.00000 -1.20000 AFIX 0 C33 1 0.298149 0.198978 0.547385 11.00000 0.05977 0.03281 = 0.06396 -0.00409 0.00931 -0.00738 C34 1 0.356908 0.125444 0.530977 11.00000 0.07534 0.04369 = 0.07203 -0.00839 0.01895 -0.01363 AFIX 43 H34 2 0.431242 0.101716 0.536790 11.00000 -1.20000 AFIX 0 C35 1 0.307015 0.085657 0.505714 11.00000 0.09181 0.05134 = 0.06703 -0.00859 0.02319 -0.01621 AFIX 43 H35 2 0.348460 0.036945 0.494214 11.00000 -1.20000 AFIX 0 C36 1 0.199853 0.115928 0.497433 11.00000 0.09162 0.04732 = 0.05807 -0.00372 0.01365 -0.01539 AFIX 43 H36 2 0.165751 0.086009 0.480494 11.00000 -1.20000 AFIX 0 C37 1 0.139903 0.191722 0.514088 11.00000 0.07636 0.04027 = 0.05912 0.00054 0.00448 -0.01041 AFIX 43 H37 2 0.065410 0.214506 0.508211 11.00000 -1.20000 AFIX 0 C38 1 0.188211 0.233262 0.538856 11.00000 0.06005 0.03124 = 0.05840 -0.00207 0.00296 -0.00815 C39 1 0.021407 0.322577 0.551699 11.00000 0.04745 0.03691 = 0.06936 0.00506 -0.00887 -0.00343 AFIX 23 H39A 2 -0.015349 0.236248 0.548478 11.00000 -1.20000 H39B 2 0.003609 0.377406 0.535438 11.00000 -1.20000 AFIX 0 C40 1 -0.018460 0.387513 0.575043 11.00000 0.04625 0.03805 = 0.07392 0.00656 -0.00392 -0.00440 AFIX 23 H40A 2 -0.100154 0.384429 0.572801 11.00000 -1.20000 H40B 2 0.007937 0.336710 0.591402 11.00000 -1.20000 AFIX 0 C41 1 -0.056234 0.612281 0.564935 11.00000 0.04515 0.04041 = 0.08296 0.00131 0.00447 0.00469 AFIX 23 H41A 2 -0.132363 0.596801 0.569198 11.00000 -1.20000 H41B 2 -0.055535 0.599072 0.545388 11.00000 -1.20000 AFIX 0 C42 1 -0.022594 0.749575 0.572197 11.00000 0.04586 0.04038 = 0.08361 -0.00335 0.00929 0.00675 AFIX 23 H42A 2 -0.078570 0.811584 0.563579 11.00000 -1.20000 H42B 2 -0.018472 0.761075 0.591903 11.00000 -1.20000 AFIX 0 C43 1 0.101410 0.913943 0.562216 11.00000 0.05658 0.03181 = 0.08325 0.00357 0.01420 0.00586 AFIX 23 H43A 2 0.036935 0.956239 0.551760 11.00000 -1.20000 H43B 2 0.165829 0.927117 0.552221 11.00000 -1.20000 AFIX 0 C44 1 0.123591 0.982086 0.588944 11.00000 0.05879 0.03191 = 0.07780 -0.00185 0.01227 0.01114 AFIX 23 H44A 2 0.127985 1.078321 0.586240 11.00000 -1.20000 H44B 2 0.062737 0.964155 0.599856 11.00000 -1.20000 AFIX 0 C45 1 0.262713 0.995094 0.626516 11.00000 0.07411 0.03802 = 0.07129 -0.01238 0.01107 -0.00308 C46 1 0.201093 1.082141 0.639536 11.00000 0.09131 0.05466 = 0.08132 -0.02355 0.01206 0.00112 AFIX 43 H46 2 0.129103 1.106219 0.631730 11.00000 -1.20000 AFIX 0 C47 1 0.244592 1.135107 0.664274 11.00000 0.10972 0.06712 = 0.09095 -0.03550 0.01052 0.00304 AFIX 43 H47 2 0.201137 1.192996 0.673556 11.00000 -1.20000 AFIX 0 C48 1 0.349641 1.103863 0.675184 11.00000 0.11260 0.06794 = 0.08838 -0.03169 0.00005 -0.00159 AFIX 43 H48 2 0.379734 1.141903 0.691765 11.00000 -1.20000 AFIX 0 C49 1 0.412333 1.016153 0.661922 11.00000 0.09929 0.05829 = 0.08284 -0.01991 -0.00250 -0.00240 AFIX 43 H49 2 0.484700 0.992937 0.669606 11.00000 -1.20000 AFIX 0 C50 1 0.369575 0.963939 0.637953 11.00000 0.07719 0.03920 = 0.07505 -0.01360 0.00318 -0.00555 F1 3 0.245082 0.780720 0.417472 11.00000 0.12743 0.04872 = 0.13359 0.03204 0.07280 0.02968 F2 3 0.280556 0.904306 0.382071 11.00000 0.16153 0.09843 = 0.13484 0.04655 0.10775 0.06369 F3 3 0.184793 1.068762 0.397722 11.00000 0.10646 0.05458 = 0.13802 0.04105 0.06448 0.02721 F4 3 0.146193 0.941490 0.431996 11.00000 0.10839 0.07800 = 0.09117 0.03047 0.05817 0.04009 F5 3 0.103991 0.875735 0.390206 11.00000 0.12134 0.10849 = 0.13686 -0.00317 0.00458 -0.02002 F6 3 0.321448 0.970877 0.423482 11.00000 0.08450 0.11098 = 0.19239 0.02790 -0.00662 -0.00431 FE1 4 0.330512 0.656216 0.515981 11.00000 0.04280 0.04009 = 0.03513 0.00189 0.00148 0.00128 N1 5 0.326901 0.612113 0.602541 11.00000 0.04121 0.04596 = 0.03549 0.00061 0.00734 -0.00338 AFIX 23 H1A 2 0.328833 0.701061 0.604581 11.00000 -1.20000 H1B 2 0.396469 0.580870 0.607172 11.00000 -1.20000 AFIX 0 O1 6 0.424052 0.874413 0.623331 11.00000 0.05801 0.03800 = 0.07779 -0.01040 -0.00156 -0.00832 O2 6 0.562046 0.641683 0.617754 11.00000 0.04869 0.04045 = 0.08911 -0.00291 0.00954 -0.00240 O3 6 0.486017 0.392175 0.609660 11.00000 0.04466 0.03833 = 0.09112 -0.00729 -0.01048 0.00449 O4 6 0.337416 0.243451 0.572443 11.00000 0.04821 0.03867 = 0.06799 -0.00899 0.00031 0.00387 O5 6 0.137082 0.304976 0.556949 11.00000 0.04956 0.03426 = 0.06299 -0.00340 -0.00494 -0.00118 O6 6 0.015893 0.522332 0.579127 11.00000 0.04595 0.03774 = 0.07829 0.00132 -0.00128 -0.00020 O7 6 0.080695 0.777915 0.563769 11.00000 0.05189 0.03511 = 0.08015 0.00115 0.01535 0.00762 O8 6 0.226630 0.934215 0.602745 11.00000 0.06105 0.03194 = 0.06765 -0.00605 0.00957 0.00573 P1 7 0.213850 0.924485 0.406904 11.00000 0.06344 0.04415 = 0.08271 0.01888 0.03812 0.01390 N2 5 0.349891 0.768310 0.728862 11.00000 0.10380 0.12769 = 0.08333 0.00212 0.01301 -0.00657 N3 5 0.409829 0.694545 0.740503 11.00000 0.11399 0.14226 = 0.09203 0.00067 0.00253 -0.00090 HKLF 4 REM mo_d20369_0m_a.res in P2(1)/n REM wR2 = 0.2854, GooF = S = 1.090, Restrained GooF = 1.115 for all data REM R1 = 0.1111 for 6695 Fo > 4sig(Fo) and 0.1621 for all 10864 data REM 629 parameters refined using 469 restraints END WGHT 0.1044 24.3368 REM Highest difference peak 1.051, deepest hole -0.613, 1-sigma level 0.082 Q1 1 0.4143 0.6491 0.5196 11.00000 0.05 1.05 Q2 1 0.2518 0.6568 0.5143 11.00000 0.05 0.93 Q3 1 0.4065 0.6569 0.7243 11.00000 0.05 0.66 Q4 1 0.3930 0.4924 0.6924 11.00000 0.05 0.54 Q5 1 0.1873 0.8025 0.3905 11.00000 0.05 0.49 Q6 1 0.3951 0.6448 0.7030 11.00000 0.05 0.48 Q7 1 0.1317 0.9430 0.4083 11.00000 0.05 0.46 Q8 1 0.2313 0.9924 0.4348 11.00000 0.05 0.45 Q9 1 0.2629 1.0734 0.4161 11.00000 0.05 0.39 Q10 1 0.3164 0.7750 0.5354 11.00000 0.05 0.39 Q11 1 0.3267 0.7288 0.6842 11.00000 0.05 0.38 Q12 1 0.4437 1.0140 0.7821 11.00000 0.05 0.37 Q13 1 0.0079 0.5109 0.5558 11.00000 0.05 0.37 Q14 1 0.3363 0.9499 0.3967 11.00000 0.05 0.36 Q15 1 0.2988 0.6897 0.6662 11.00000 0.05 0.36 Q16 1 0.2874 0.9136 0.4077 11.00000 0.05 0.35 Q17 1 0.3183 0.7427 0.5427 11.00000 0.05 0.35 Q18 1 0.2633 0.1176 0.4957 11.00000 0.05 0.34 Q19 1 0.1003 0.5418 0.5836 11.00000 0.05 0.34 Q20 1 0.5031 0.5788 0.5327 11.00000 0.05 0.33 REM The information below was added by Olex2. REM REM R1 = 0.1111 for 6695 Fo > 4sig(Fo) and 0.1621 for all 48402 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.05, deepest hole -0.61 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1621 REM R1_gt = 0.1111 REM wR_ref = 0.2854 REM GOOF = 1.090 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 48402 REM Reflections_gt = 6695 REM Parameters = n/a REM Hole = -0.61 REM Peak = 1.05 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received'