data_mo_2017206-3aa_0ma _audit_creation_date 2017-04-07 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5335) ; _shelx_SHELXL_version_number '2014/7' _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _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. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C26 H23 N O' _chemical_formula_sum 'C26 H23 N O' _chemical_formula_weight 365.45 _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' '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' _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/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.934(2) _cell_length_b 22.154(4) _cell_length_c 8.9741(18) _cell_angle_alpha 90 _cell_angle_beta 94.349(5) _cell_angle_gamma 90 _cell_volume 1969.3(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1023 _cell_measurement_temperature 205 _cell_measurement_theta_max 19.31 _cell_measurement_theta_min 2.252 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6506 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0886 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.8726. The \l/2 correction factor is 0.0015.' _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_meas . _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 776 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.13 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0807 _diffrn_reflns_av_unetI/netI 0.0923 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 15889 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.606 _diffrn_reflns_theta_min 1.838 _diffrn_ambient_temperature 205 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2278 _reflns_number_total 4474 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 v7.68A (Bruker, 2009)' _computing_data_collection ? _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _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 (Sheldrick, 2015)' _refine_diff_density_max 0.351 _refine_diff_density_min -0.230 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 4474 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1387 _refine_ls_R_factor_gt 0.0623 _refine_ls_restrained_S_all 0.985 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1459 _refine_ls_wR_factor_ref 0.1816 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C8(H8A,H8B) 2.b Aromatic/amide H refined with riding coordinates: C11(H11), C9(H9), C12(H12), C3(H3), C10(H10), C14(H14), C23(H23), C20(H20), C18(H18), C1(H1), C15(H15), C5(H5), C21(H21), C22(H22), C16(H16), C2(H2), C17(H17), C4(H4) 2.c Idealised Me refined as rotating group: C25(H25A,H25B,H25C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? _atom_sites_special_details ; The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual = -1, Ralpha = 0.037 ; 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 O1 O 0.82451(19) 0.47660(7) 0.3353(2) 0.0479(5) Uani 1 1 d . . . . . N1 N 0.9193(2) 0.38254(9) 0.3613(2) 0.0379(5) Uani 1 1 d . . . . . C24 C 0.8933(2) 0.32436(10) 0.3016(3) 0.0345(6) Uani 1 1 d . . . . . C6 C 0.7572(2) 0.41782(10) 0.0279(3) 0.0364(6) Uani 1 1 d . . . . . C26 C 0.8288(2) 0.42337(11) 0.3015(3) 0.0377(6) Uani 1 1 d . . . . . C19 C 0.7848(3) 0.32661(11) 0.1961(3) 0.0380(6) Uani 1 1 d . . . . . C7 C 0.7341(2) 0.39074(10) 0.1811(3) 0.0356(6) Uani 1 1 d . . . . . C13 C 0.3216(2) 0.36655(11) 0.8354(3) 0.0404(6) Uani 1 1 d . . . . . C8 C 0.5859(2) 0.39660(12) 0.2196(3) 0.0414(6) Uani 1 1 d . . . . . H8A H 0.5617 0.4395 0.2186 0.050 Uiso 1 1 calc R . . . . H8B H 0.5282 0.3766 0.1411 0.050 Uiso 1 1 calc R . . . . C11 C 0.4423(3) 0.36806(12) 0.6004(3) 0.0435(7) Uani 1 1 d . . . . . H11 H 0.4823 0.3308 0.6271 0.052 Uiso 1 1 calc R . . . . C9 C 0.5560(3) 0.37063(12) 0.3667(3) 0.0435(7) Uani 1 1 d . . . . . H9 H 0.5972 0.3336 0.3939 0.052 Uiso 1 1 calc R . . . . C12 C 0.3585(3) 0.39177(12) 0.6937(3) 0.0447(7) Uani 1 1 d . . . . . H12 H 0.3186 0.4289 0.6652 0.054 Uiso 1 1 calc R . . . . C3 C 0.8097(3) 0.46502(12) -0.2517(3) 0.0490(7) Uani 1 1 d . . . . . H3 H 0.8270 0.4813 -0.3451 0.059 Uiso 1 1 calc R . . . . C10 C 0.4769(3) 0.39481(12) 0.4620(3) 0.0440(7) Uani 1 1 d . . . . . H10 H 0.4397 0.4329 0.4375 0.053 Uiso 1 1 calc R . . . . C25 C 1.0298(3) 0.39685(12) 0.4696(3) 0.0468(7) Uani 1 1 d . . . . . H25A H 1.0203 0.3740 0.5604 0.070 Uiso 1 1 calc GR . . . . H25B H 1.0285 0.4397 0.4921 0.070 Uiso 1 1 calc GR . . . . H25C H 1.1146 0.3865 0.4291 0.070 Uiso 1 1 calc GR . . . . C14 C 0.3424(3) 0.30619(12) 0.8730(3) 0.0472(7) Uani 1 1 d . . . . . H14 H 0.3838 0.2804 0.8070 0.057 Uiso 1 1 calc R . . . . C23 C 0.9587(3) 0.27132(12) 0.3422(3) 0.0492(7) Uani 1 1 d . . . . . H23 H 1.0334 0.2707 0.4131 0.059 Uiso 1 1 calc R . . . . C20 C 0.7374(3) 0.27455(12) 0.1290(3) 0.0497(7) Uani 1 1 d . . . . . H20 H 0.6641 0.2755 0.0564 0.060 Uiso 1 1 calc R . . . . C18 C 0.2660(3) 0.40379(13) 0.9397(3) 0.0512(7) Uani 1 1 d . . . . . H18 H 0.2522 0.4449 0.9175 0.061 Uiso 1 1 calc R . . . . C1 C 0.8871(3) 0.42551(13) -0.0130(3) 0.0530(8) Uani 1 1 d . . . . . H1 H 0.9600 0.4146 0.0545 0.064 Uiso 1 1 calc R . . . . C15 C 0.3028(3) 0.28369(13) 1.0067(3) 0.0533(8) Uani 1 1 d . . . . . H15 H 0.3142 0.2425 1.0291 0.064 Uiso 1 1 calc R . . . . C5 C 0.6534(3) 0.43412(13) -0.0754(3) 0.0552(8) Uani 1 1 d . . . . . H5 H 0.5635 0.4296 -0.0515 0.066 Uiso 1 1 calc R . . . . C21 C 0.8004(3) 0.21958(12) 0.1706(3) 0.0576(8) Uani 1 1 d . . . . . H21 H 0.7676 0.1832 0.1277 0.069 Uiso 1 1 calc R . . . . C22 C 0.9089(3) 0.21899(13) 0.2735(3) 0.0588(9) Uani 1 1 d . . . . . H22 H 0.9512 0.1820 0.2984 0.071 Uiso 1 1 calc R . . . . C16 C 0.2469(3) 0.32139(15) 1.1067(4) 0.0569(8) Uani 1 1 d . . . . . H16 H 0.2195 0.3059 1.1971 0.068 Uiso 1 1 calc R . . . . C2 C 0.9129(3) 0.44903(13) -0.1517(3) 0.0569(8) Uani 1 1 d . . . . . H2 H 1.0026 0.4539 -0.1764 0.068 Uiso 1 1 calc R . . . . C17 C 0.2312(3) 0.38165(14) 1.0745(4) 0.0584(8) Uani 1 1 d . . . . . H17 H 0.1965 0.4078 1.1446 0.070 Uiso 1 1 calc R . . . . C4 C 0.6804(3) 0.45709(14) -0.2141(3) 0.0592(8) Uani 1 1 d . . . . . H4 H 0.6082 0.4673 -0.2833 0.071 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0613(12) 0.0336(10) 0.0483(12) -0.0031(8) -0.0003(9) 0.0022(9) N1 0.0384(11) 0.0399(12) 0.0347(13) 0.0010(9) -0.0026(10) 0.0002(10) C24 0.0373(13) 0.0334(13) 0.0339(15) 0.0029(11) 0.0095(11) 0.0007(11) C6 0.0409(14) 0.0324(13) 0.0356(15) 0.0016(11) 0.0014(12) -0.0033(11) C26 0.0404(14) 0.0362(14) 0.0368(16) 0.0031(11) 0.0057(12) 0.0008(11) C19 0.0420(14) 0.0371(14) 0.0356(15) 0.0010(11) 0.0081(12) -0.0010(11) C7 0.0340(13) 0.0383(13) 0.0343(15) 0.0009(11) 0.0026(11) 0.0009(11) C13 0.0345(13) 0.0452(15) 0.0416(16) 0.0020(12) 0.0032(12) 0.0025(12) C8 0.0391(14) 0.0485(15) 0.0363(16) 0.0051(12) 0.0017(12) 0.0035(12) C11 0.0430(14) 0.0420(15) 0.0455(17) 0.0063(12) 0.0035(13) 0.0019(12) C9 0.0388(14) 0.0475(16) 0.0448(17) 0.0084(13) 0.0066(13) 0.0038(12) C12 0.0445(15) 0.0456(15) 0.0443(17) 0.0067(13) 0.0043(13) 0.0036(13) C3 0.0651(19) 0.0452(16) 0.0375(16) 0.0047(13) 0.0095(14) -0.0081(14) C10 0.0425(15) 0.0452(15) 0.0449(17) 0.0074(13) 0.0076(13) 0.0052(12) C25 0.0414(15) 0.0590(17) 0.0388(17) 0.0033(13) -0.0040(12) -0.0062(13) C14 0.0566(17) 0.0428(15) 0.0427(17) 0.0001(13) 0.0073(14) 0.0023(13) C23 0.0530(17) 0.0483(17) 0.0471(18) 0.0104(13) 0.0088(14) 0.0150(14) C20 0.0571(17) 0.0469(16) 0.0461(18) -0.0081(13) 0.0098(14) -0.0078(14) C18 0.0478(16) 0.0486(16) 0.058(2) 0.0024(14) 0.0119(15) 0.0084(13) C1 0.0419(16) 0.072(2) 0.0457(19) 0.0091(15) 0.0048(14) 0.0046(14) C15 0.0624(18) 0.0461(16) 0.0514(19) 0.0100(14) 0.0040(16) -0.0057(14) C5 0.0418(16) 0.071(2) 0.052(2) 0.0180(15) -0.0021(14) -0.0087(14) C21 0.084(2) 0.0359(16) 0.055(2) -0.0081(14) 0.0205(18) -0.0066(15) C22 0.089(2) 0.0395(16) 0.051(2) 0.0056(14) 0.0258(18) 0.0173(16) C16 0.0475(17) 0.077(2) 0.0478(19) 0.0133(16) 0.0150(14) -0.0005(16) C2 0.0482(17) 0.068(2) 0.057(2) 0.0065(16) 0.0164(15) -0.0015(15) C17 0.0489(17) 0.069(2) 0.059(2) -0.0015(16) 0.0147(15) 0.0123(15) C4 0.0607(19) 0.069(2) 0.0461(19) 0.0154(15) -0.0079(15) -0.0070(16) _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 O1 C26 1.219(3) . ? N1 C24 1.412(3) . ? N1 C26 1.357(3) . ? N1 C25 1.445(3) . ? C24 C19 1.381(3) . ? C24 C23 1.378(3) . ? C6 C7 1.534(3) . ? C6 C1 1.378(4) . ? C6 C5 1.381(4) . ? C26 C7 1.556(3) . ? C19 C7 1.510(3) . ? C19 C20 1.368(3) . ? C7 C8 1.543(3) . ? C13 C12 1.460(4) . ? C13 C14 1.391(4) . ? C13 C18 1.393(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 C9 1.490(4) . ? C11 H11 0.9400 . ? C11 C12 1.333(4) . ? C11 C10 1.440(4) . ? C9 H9 0.9400 . ? C9 C10 1.319(4) . ? C12 H12 0.9400 . ? C3 H3 0.9400 . ? C3 C2 1.357(4) . ? C3 C4 1.364(4) . ? C10 H10 0.9400 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 H25C 0.9700 . ? C14 H14 0.9400 . ? C14 C15 1.383(4) . ? C23 H23 0.9400 . ? C23 C22 1.387(4) . ? C20 H20 0.9400 . ? C20 C21 1.406(4) . ? C18 H18 0.9400 . ? C18 C17 1.373(4) . ? C1 H1 0.9400 . ? C1 C2 1.391(4) . ? C15 H15 0.9400 . ? C15 C16 1.374(4) . ? C5 H5 0.9400 . ? C5 C4 1.390(4) . ? C21 H21 0.9400 . ? C21 C22 1.365(4) . ? C22 H22 0.9400 . ? C16 H16 0.9400 . ? C16 C17 1.373(4) . ? C2 H2 0.9400 . ? C17 H17 0.9400 . ? C4 H4 0.9400 . ? 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 C24 N1 C25 124.3(2) . . ? C26 N1 C24 111.2(2) . . ? C26 N1 C25 124.5(2) . . ? C19 C24 N1 109.8(2) . . ? C23 C24 N1 127.5(2) . . ? C23 C24 C19 122.7(2) . . ? C1 C6 C7 119.6(2) . . ? C1 C6 C5 117.1(2) . . ? C5 C6 C7 123.3(2) . . ? O1 C26 N1 125.5(2) . . ? O1 C26 C7 126.2(2) . . ? N1 C26 C7 108.2(2) . . ? C24 C19 C7 109.4(2) . . ? C20 C19 C24 119.7(2) . . ? C20 C19 C7 130.8(2) . . ? C6 C7 C26 108.48(19) . . ? C6 C7 C8 112.2(2) . . ? C19 C7 C6 112.1(2) . . ? C19 C7 C26 101.28(19) . . ? C19 C7 C8 112.1(2) . . ? C8 C7 C26 110.0(2) . . ? C14 C13 C12 122.5(2) . . ? C14 C13 C18 117.7(3) . . ? C18 C13 C12 119.8(2) . . ? C7 C8 H8A 108.5 . . ? C7 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C9 C8 C7 115.1(2) . . ? C9 C8 H8A 108.5 . . ? C9 C8 H8B 108.5 . . ? C12 C11 H11 117.3 . . ? C12 C11 C10 125.5(3) . . ? C10 C11 H11 117.3 . . ? C8 C9 H9 117.0 . . ? C10 C9 C8 125.9(3) . . ? C10 C9 H9 117.0 . . ? C13 C12 H12 116.3 . . ? C11 C12 C13 127.3(2) . . ? C11 C12 H12 116.3 . . ? C2 C3 H3 120.6 . . ? C2 C3 C4 118.8(3) . . ? C4 C3 H3 120.6 . . ? C11 C10 H10 117.1 . . ? C9 C10 C11 125.8(2) . . ? C9 C10 H10 117.1 . . ? N1 C25 H25A 109.5 . . ? N1 C25 H25B 109.5 . . ? N1 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C13 C14 H14 119.6 . . ? C15 C14 C13 120.7(3) . . ? C15 C14 H14 119.6 . . ? C24 C23 H23 121.6 . . ? C24 C23 C22 116.8(3) . . ? C22 C23 H23 121.6 . . ? C19 C20 H20 120.6 . . ? C19 C20 C21 118.8(3) . . ? C21 C20 H20 120.6 . . ? C13 C18 H18 119.3 . . ? C17 C18 C13 121.3(3) . . ? C17 C18 H18 119.3 . . ? C6 C1 H1 119.2 . . ? C6 C1 C2 121.6(3) . . ? C2 C1 H1 119.2 . . ? C14 C15 H15 119.9 . . ? C16 C15 C14 120.2(3) . . ? C16 C15 H15 119.9 . . ? C6 C5 H5 119.6 . . ? C6 C5 C4 120.8(3) . . ? C4 C5 H5 119.6 . . ? C20 C21 H21 120.0 . . ? C22 C21 C20 120.0(3) . . ? C22 C21 H21 120.0 . . ? C23 C22 H22 119.0 . . ? C21 C22 C23 122.0(3) . . ? C21 C22 H22 119.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 C15 119.9(3) . . ? C17 C16 H16 120.0 . . ? C3 C2 C1 120.5(3) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C18 C17 H17 120.0 . . ? C16 C17 C18 120.0(3) . . ? C16 C17 H17 120.0 . . ? C3 C4 C5 121.2(3) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -1 -1 1.3 0 0 1 0.5 1.1 0 0 1 -1.4 1.3 0 0 -1 0.4 1.2 0 0 2 1519.95 72.69 0 0 -2 1507.55 72.79 0 0 -2 1564.84 73.19 0 0 -3 -1.4 3 0 0 -3 1.8 2.8 0 0 -4 270.97 16.3 0 0 -5 2.9 3.4 0 0 -6 687.33 37.1 0 0 9 -2.2 6.4 0 0 10 1.4 8.2 0 0 11 6.5 9.5 0 1 0 -0.7 0.4 0 1 0 -0.8 0.4 0 -1 0 -0.4 0.3 0 -1 0 -0.2 0.2 0 1 1 798.82 37.8 0 1 1 782.62 38.2 0 -1 -1 801.12 37.8 0 -1 -1 786.12 38.3 0 1 -2 148.29 11.3 0 -1 2 151.08 9 0 -1 -2 175.58 10.3 0 -1 -2 172.48 10.8 0 1 -3 339.47 18.5 0 -1 -3 353.86 20.6 0 -1 -3 358.06 19.8 0 -1 -4 36.6 5.7 0 -1 -4 5.3 3.8 0 -1 -5 6.4 4.2 0 -1 -6 0.4 3.5 0 -1 -7 81.29 10.8 0 -1 9 0.8 7.8 0 1 10 1.3 8.2 0 -1 10 3.5 8.5 0 1 11 20.2 11.5 0 -1 11 -3.8 9.7 0 2 0 61.89 5 0 2 0 72.59 5.3 0 -2 0 70.39 5 0 -2 0 73.29 5.4 0 2 -1 1250.67 63.39 0 2 1 1281.07 60.49 0 2 -1 1312.47 60.39 0 -2 1 1296.17 60.39 0 -2 -1 1299.77 61.89 0 -2 -1 1257.17 60.59 0 -2 2 13.6 2 0 -2 -2 19.3 4.1 0 -2 2 5.5 3.1 0 -2 -2 11.5 3.6 0 -2 -3 89.69 9.1 0 -2 3 79.59 6.3 0 -2 -3 120.29 9.8 0 -2 -5 -0.1 4.4 0 -2 -5 -3.8 3.1 0 -2 -6 14.4 6.2 0 -2 7 180.58 19.9 0 -2 -7 140.39 15.3 0 -2 8 26.6 10.3 0 -2 9 23.4 9.9 0 -2 10 27.2 10.6 0 -2 11 63.89 16.4 0 3 0 -4.3 2.4 0 3 0 -5.1 2.2 0 3 0 -4.6 1.9 0 -3 0 -9.9 2.2 0 -3 0 -7.3 1.9 0 3 1 16.4 3.1 0 3 -1 23 2.9 0 3 -1 24.5 4.2 0 -3 1 8.4 2.9 0 -3 -1 19.4 3.5 0 -3 -1 17.2 3.7 0 -3 1 23.2 3 0 3 -2 2074.69 103.99 0 -3 2 2118.49 100.19 0 -3 2 2116.79 98.29 0 -3 -2 2078.39 100.89 0 -3 -2 2083.89 99.19 0 -3 3 143.69 8.1 0 -3 3 136.19 8.2 0 -3 -3 142.69 11.1 0 -3 3 140.69 12.8 0 -3 -3 116.99 11.3 0 -3 4 250.37 18 0 -3 5 30.2 7.9 0 -3 -5 25.5 7.1 0 -3 -5 26.4 6.7 0 -3 -6 14.7 6.3 0 -3 6 4.9 5.6 0 -3 -6 8.2 5.5 0 -3 7 -0.3 5.7 0 -3 -7 -8.9 4.8 0 -3 8 154.08 20 0 -3 9 -14.2 6.2 0 -3 10 -0.4 8.3 0 -3 11 3.5 10 0 4 0 6945.11 327.37 0 -4 0 6779.12 319.37 0 -4 0 6778.92 316.37 0 4 1 451.25 23.7 0 4 -1 476.05 23.2 0 4 -1 444.16 24.4 0 -4 1 451.65 23.2 0 -4 1 468.05 24.4 0 -4 -1 424.76 24.3 0 -4 -1 452.65 23.6 0 4 -2 1009.9 49.3 0 4 -2 1035.5 53.49 0 -4 -2 1037.3 52.19 0 -4 2 1032.3 49.3 0 -4 -2 1040.2 50.69 0 4 -3 5 4.6 0 -4 3 13.2 2.4 0 -4 3 12.8 4.8 0 -4 -3 22.9 5.4 0 -4 -3 14.5 4.5 0 4 -4 65.09 10.5 0 -4 4 67.99 5.7 0 -4 4 83.19 10.9 0 -4 4 77.99 5.6 0 -4 5 29.2 7.6 0 -4 -5 27.2 7 0 -4 -5 14.6 6.2 0 -4 5 14.9 3.1 0 -4 -6 11 6.3 0 -4 -6 10.4 6.4 0 -4 6 6.4 2.9 0 -4 6 13.5 6.7 0 -4 -7 46.2 10 0 -4 7 37.8 10.4 0 -4 -7 31.5 9.3 0 -4 -8 60.39 11.9 0 -4 8 54.89 12.4 0 -4 9 21.7 10.8 0 -4 10 12.7 10.8 0 -4 11 3.4 10.7 0 5 0 2.3 2.8 0 -5 0 0.8 3.1 0 -5 0 -2.3 3.4 0 5 -1 208.78 13.2 0 5 1 211.38 12.5 0 -5 -1 176.78 13.1 0 -5 1 206.08 12.4 0 -5 1 196.98 13.6 0 -5 -1 202.08 12.9 0 5 -2 897.11 44.9 0 5 2 926.71 47.7 0 5 -2 1009.5 49.2 0 -5 -2 934.01 46.3 0 -5 2 884.91 44.9 0 -5 -2 929.91 48 0 5 -3 5.1 4.8 0 -5 -3 -1.9 3.2 0 -5 3 9.5 2.4 0 -5 3 3.9 3.9 0 -5 -3 11.3 3.9 0 5 -4 13.4 6.5 0 -5 -4 -0.4 3.2 0 -5 4 18.1 3 0 -5 -4 17.9 5.9 0 -5 4 4.9 5.3 0 -5 4 20.7 3.1 0 5 -5 64.49 11.4 0 -5 5 64.19 5.3 0 -5 -5 54.69 9.3 0 -5 -5 54.79 9.5 0 -5 5 58.09 5.2 0 -5 5 53.59 10.1 0 -5 -6 114.19 14.4 0 -5 6 108.89 15.2 0 -5 -6 152.18 16.6 0 -5 -7 9.9 7.4 0 -5 -7 32.4 9.3 0 -5 7 31 9.6 0 -5 -8 91.79 15 0 -5 -8 93.69 14.1 0 -5 8 72.99 14.9 0 -5 9 120.39 19.7 0 -5 10 26.6 12 0 -5 11 13.9 11.7 0 6 0 6289.37 299.57 0 -6 0 6193.28 290.47 0 -6 0 6213.68 292.97 0 6 1 1982.3 98.79 0 6 -1 1941.11 98.69 0 -6 1 2011 95.99 0 -6 1 1972.7 96.49 0 -6 -1 2091.89 95.79 0 6 -2 1632.64 81.19 0 6 2 1607.44 79.69 0 -6 2 1620.44 76.59 0 -6 -2 1601.04 77.39 0 -6 -2 1492.95 79.49 0 6 3 67.19 8.9 0 6 -3 48.2 9.2 0 -6 3 62.89 9.3 0 -6 3 70.49 6 0 -6 -3 72.59 9.9 0 -6 -3 76.79 8.8 0 6 -4 715.63 42.4 0 -6 -4 706.83 40.7 0 -6 4 736.53 41.4 0 -6 4 707.43 35.2 0 -6 -4 745.63 39.6 0 6 -5 139.89 17.5 0 -6 -5 187.08 14.9 0 -6 5 173.18 18 0 -6 -5 154.18 16.5 0 -6 -6 39.8 9.1 0 -6 6 13.9 7.4 0 -6 -6 40.2 9.2 0 -6 -7 4.6 7.4 0 -6 -7 23.5 8.8 0 -6 7 23.3 9.1 0 -6 -8 -1.1 6.8 0 -6 -8 2.6 7.4 0 -6 8 2.8 7.8 0 -6 9 77.19 15.9 0 -6 10 -3.9 8.7 0 -6 11 -1.9 11.3 0 7 0 -0.3 3 0 -7 0 -1.2 3.4 0 -7 0 -7.5 2.8 0 7 -1 3378.46 161.98 0 7 1 3158.28 162.08 0 -7 1 3334.07 157.78 0 -7 1 3317.37 157.58 0 -7 -1 3392.86 156.58 0 7 -2 300.67 19.7 0 7 2 290.67 18 0 -7 -2 306.17 18.3 0 -7 2 282.97 17 0 7 3 160.08 12.8 0 7 -3 137.49 14.9 0 -7 -3 171.48 16 0 -7 3 144.89 10 0 7 -4 904.71 49.7 0 -7 -4 834.52 47.6 0 -7 4 802.32 47.4 0 -7 -4 829.12 45.7 0 -7 4 882.11 41.9 0 7 -5 47.3 10.7 0 -7 5 61.39 11 0 -7 -5 60.69 9.6 0 -7 -5 42 9.2 0 -7 -6 43.3 9.4 0 -7 -6 49.8 10.4 0 -7 6 46.4 10.6 0 -7 -7 32.8 9.6 0 -7 -7 25.1 9.2 0 -7 7 15.7 8.7 0 -7 8 69.79 15 0 -7 -8 48.8 12.7 0 -7 -8 65.69 13.3 0 -7 9 67.79 15.5 0 -7 10 35.8 14.1 0 -7 11 13.4 12.2 0 8 0 25.6 5 0 -8 0 24.9 6.3 0 -8 0 29.7 6.1 0 8 1 243.78 16.3 0 8 -1 246.68 16.1 0 -8 -1 246.28 16.2 0 -8 1 245.48 15.9 0 8 -2 4 4.6 0 8 2 2.4 3.3 0 -8 2 -0.3 4 0 -8 -2 -2 3.8 0 -8 2 -1 2.9 0 -8 -2 -1.6 3.3 0 8 3 39.4 8 0 8 -3 62.09 10 0 -8 3 66.29 6.7 0 -8 -3 63.89 10.2 0 8 -4 464.75 30.9 0 8 4 442.46 29 0 -8 4 491.95 31 0 -8 4 493.75 24.7 0 -8 -4 466.75 28.4 0 -8 -4 446.86 29.9 0 8 5 116.49 14.5 0 8 -5 91.69 14.7 0 -8 -5 92.79 13.5 0 -8 -5 106.89 13.4 0 -8 5 110.39 15.4 0 -8 -6 24.3 7.7 0 -8 6 35.6 9.9 0 -8 -6 9.7 7.4 0 -8 -7 -0.3 6.5 0 -8 -7 -6.2 6.4 0 -8 7 1.2 7 0 -8 -8 -9.7 7 0 -8 -8 2.2 7.2 0 -8 8 -1.3 7.2 0 -8 9 98.39 18.5 0 -8 -9 66.09 14.9 0 -8 10 46.3 14.6 0 8 11 14.1 13.1 0 -8 11 7.8 11.6 0 9 0 -2.8 3.5 0 -9 0 0.6 3.8 0 -9 0 -4.5 3.6 0 9 1 583.34 31.6 0 9 -1 551.64 31.8 0 -9 1 559.64 31.7 0 -9 1 600.54 34.1 0 -9 -1 570.04 33.2 0 9 -2 124.09 12.7 0 9 2 124.89 11.9 0 -9 2 106.09 12.9 0 -9 -2 86.29 11.7 0 -9 2 105.19 10.1 0 9 3 191.08 15 0 9 -3 205.68 16.8 0 -9 -3 209.38 19.3 0 -9 3 199.18 13.3 0 -9 -3 197.08 15.4 0 9 -4 629.24 38.8 0 9 4 649.43 37.1 0 -9 -4 671.23 36.2 0 -9 4 603.64 37.8 0 -9 4 614.34 32.2 0 -9 -4 570.84 37.8 0 9 -5 22.7 8.6 0 9 5 9.2 6.4 0 -9 5 12.6 6.9 0 -9 5 14.6 3.3 0 -9 -5 8.3 6.2 0 -9 -5 1.4 5.3 0 9 -6 21.8 9.6 0 9 6 11.9 7.3 0 -9 -6 6.5 7.1 0 -9 -6 1.7 5.7 0 -9 6 13.8 7.2 0 9 7 93.69 15.8 0 -9 7 101.29 16.9 0 -9 -7 74.49 13.4 0 -9 -7 87.49 15.5 0 9 8 61.69 14 0 -9 8 45.7 13 0 -9 -8 58.99 13.1 0 -9 -8 79.29 15.1 0 9 9 24.6 11.6 0 -9 9 20.7 11.1 0 9 10 11.5 11.4 0 -9 10 0.7 10.3 0 9 11 17.2 13.4 0 -9 11 25.7 14.1 0 10 0 1741.03 84.49 0 -10 0 1657.23 84.79 0 -10 0 1640.34 84.79 0 10 1 167.88 12.8 0 10 -1 163.28 13.3 0 -10 -1 205.58 17.8 0 -10 1 147.39 16.7 0 -10 -1 204.68 14.8 0 -10 1 164.68 14.9 0 10 -2 172.78 15.7 0 10 2 181.68 16.7 0 -10 2 159.58 17.2 0 -10 -2 152.08 14.5 0 -10 -2 89.39 13.3 0 -10 2 182.58 12.7 0 10 3 1514.15 75.69 0 10 -3 1439.06 77.49 0 -10 -3 1447.26 74.19 0 -10 -3 1510.95 77.49 0 -10 3 1408.66 71.89 0 10 4 83.99 11.3 0 10 -4 49 10.7 0 -10 4 76.29 7.8 0 -10 -4 71.59 12 0 -10 4 63.09 11.6 0 -10 -4 98.99 11.9 0 10 -5 218.88 22.8 0 10 5 219.98 18.5 0 -10 5 205.38 12.8 0 -10 -5 205.28 21.7 0 -10 5 205.28 22.3 0 -10 -5 220.68 17.8 0 10 6 15.6 8.1 0 10 -6 19.3 10.2 0 -10 6 22.8 9.3 0 -10 -6 24.2 8 0 -10 -6 14.8 8.7 0 10 7 5.3 7 0 -10 -7 -3 6.7 0 -10 7 -7 6.1 0 -10 -7 -2.4 6.9 0 10 8 -8.4 6.2 0 -10 -8 5.9 8.7 0 -10 8 33.1 12 0 -10 -8 8.2 8.8 0 10 9 71.29 16.2 0 -10 -9 95.89 17.3 0 -10 9 106.79 19.2 0 10 10 11.2 11 0 -10 10 10.5 12 0 11 0 -0.2 4.1 0 -11 0 0 4.4 0 -11 0 10.3 11.3 0 11 -1 120.29 11.9 0 11 1 109.49 11.1 0 -11 -1 87.69 12.1 0 -11 -1 102.99 12.3 0 -11 1 116.49 12.2 0 -11 1 100.49 15.6 0 11 -2 16.8 6.2 0 11 2 20.4 6.6 0 -11 -2 13.3 5.9 0 -11 2 17.5 5.3 0 -11 -2 -1.9 2.8 0 -11 2 13.6 6.1 0 11 -3 9.2 6.2 0 11 3 15.1 5.5 0 -11 -3 22.9 7.9 0 -11 -3 -2 4.4 0 -11 3 8.6 5 0 -11 3 11.5 4.7 0 11 -4 12.9 7.8 0 11 4 32.8 8 0 -11 4 17.8 7.1 0 -11 4 26.3 5.5 0 -11 -4 25.9 7.3 0 -11 -4 36 9.7 0 11 5 218.68 20.5 0 11 -5 176.88 21 0 -11 -5 189.68 21.1 0 -11 -5 197.58 19.3 0 -11 5 169.38 20.4 0 11 -6 79.39 15.6 0 11 6 183.08 19.2 0 -11 -6 103.89 16.3 0 -11 -6 122.79 16 0 -11 6 92.09 16.1 0 11 7 24.9 10.2 0 -11 -7 25.2 9.3 0 -11 7 21.4 10 0 -11 -7 26.3 10.9 0 11 8 91.79 16.9 0 -11 -8 91.69 16.2 0 -11 -8 65.79 15.5 0 -11 8 96.89 18.2 0 11 9 18.9 10.9 0 -11 -9 4.7 10.8 0 -11 9 1.8 9 0 11 10 44.3 15 0 -11 10 23.5 13.8 0 12 0 993.7 51.79 0 -12 0 957.2 53.39 0 -12 0 991.4 53.99 0 12 -1 717.83 40 0 12 1 719.83 38.9 0 -12 -1 710.43 40.7 0 -12 -1 726.03 41.9 0 -12 1 693.33 42.7 0 -12 1 720.53 40.5 0 12 -2 245.78 18.9 0 12 2 229.68 18.9 0 -12 -2 305.87 22 0 -12 2 260.07 18.2 0 -12 2 253.17 24.3 0 -12 -2 264.87 19.3 0 12 -3 -5.7 5 0 12 3 5.2 5.3 0 -12 -3 -6 4.2 0 -12 -3 1.7 5.8 0 -12 3 0.6 4.8 0 -12 3 1.9 4 0 12 -4 292.67 23 0 12 4 257.37 20.1 0 -12 -4 256.07 20.5 0 -12 4 287.97 17.8 0 -12 -4 263.07 25.6 0 12 -5 11.5 7.9 0 12 5 18.5 7.8 0 -12 5 15.9 7.6 0 -12 -5 23.4 7.4 0 -12 -5 7.6 6.8 0 12 6 0.8 6.5 0 12 -6 -2.3 7 0 -12 -6 1.7 6.5 0 -12 -6 9.8 7.4 0 -12 6 -9.7 5.3 0 12 7 104.59 17 0 -12 7 66.89 15.5 0 -12 -7 83.69 16.6 0 -12 -7 104.09 16.4 0 12 8 88.69 16.3 0 -12 -8 59.39 14.2 0 -12 8 74.69 16.4 0 -12 -8 88.29 17.3 0 12 9 17 10.7 0 -12 -9 9.6 10.9 0 -12 9 -2.9 8.8 0 12 10 49.8 15.9 0 -12 10 24.8 13.8 0 13 0 -4.9 4 0 -13 0 7.5 6.2 0 -13 0 -0.5 4.5 0 13 1 168.88 13.4 0 13 -1 172.68 14.3 0 -13 -1 191.08 18 0 -13 1 165.58 16.5 0 -13 1 145.59 18.4 0 -13 -1 177.88 18.4 0 13 2 27.8 7.4 0 13 -2 20.3 7.1 0 -13 2 28.9 7.2 0 -13 -2 31.6 8 0 -13 2 27.1 8.8 0 -13 -2 14.8 7.1 0 13 3 366.06 25.5 0 13 -3 352.36 25.8 0 -13 -3 351.56 25 0 -13 3 383.86 23.4 0 13 -4 151.98 18.9 0 13 4 188.78 18.4 0 -13 -4 208.88 22.6 0 -13 -4 192.08 19.2 0 -13 4 183.68 14.2 0 13 -5 2.4 6.9 0 13 5 3.8 6.2 0 -13 5 3 7.5 0 -13 -5 7.8 6.6 0 -13 -5 -4.5 6.6 0 13 6 16.1 8.5 0 13 -6 -1 7.2 0 -13 -6 -2.9 6 0 -13 -6 -1.7 6.9 0 -13 6 9.3 8.2 0 13 7 48.5 12.4 0 -13 -7 48.8 13 0 -13 -7 22.8 10 0 -13 7 50.99 13.4 0 13 8 20.5 10.3 0 -13 -8 22.6 11.4 0 -13 8 22.3 11.5 0 13 9 -8.2 8.3 0 -13 -9 -7.3 9.7 0 -13 9 -0.9 10.2 0 -13 10 17.3 12.6 0 14 0 367.86 22.9 0 -14 0 370.96 25.9 0 -14 0 322.87 24.8 0 14 -1 385.06 25.9 0 14 1 409.06 25.1 0 -14 1 391.96 29.7 0 -14 1 448.46 27.8 0 -14 -1 422.46 27.6 0 -14 -1 432.96 29.3 0 14 -2 339.17 23.3 0 14 2 307.17 21.4 0 -14 -2 340.67 25.2 0 -14 2 294.07 21.8 0 -14 2 326.37 26.1 0 -14 -2 321.87 23.2 0 14 -3 1.4 6.1 0 14 3 7.6 7 0 -14 3 -4.2 4.6 0 -14 -3 -0.2 3.8 0 -14 -3 8.1 5.8 0 -14 3 -0.1 5 0 14 4 2.3 6.1 0 14 -4 2.7 6.9 0 -14 -4 13.3 6.4 0 -14 -4 7.9 7.3 0 -14 4 -1.7 5 0 -14 4 -3.3 4.2 0 14 5 84.29 12.5 0 14 -5 46.1 12.1 0 -14 -5 37.1 11.9 0 -14 -5 57.19 11.8 0 -14 5 42.1 11.9 0 14 6 0.3 7.1 0 14 -6 1.3 8.2 0 -14 -6 12.3 8.9 0 -14 -6 14.4 7.9 0 -14 6 12.1 8.2 0 14 7 44.5 12.1 0 -14 -7 45.1 12.4 0 -14 7 17.5 11.1 0 -14 -7 38.4 12.7 0 14 8 27.2 11.6 0 -14 8 55.09 15.6 0 -14 -8 64.99 16.2 0 -14 -9 22.1 12.3 0 -14 9 2.9 10.7 0 -14 10 -0.3 11.1 0 15 0 -3.3 4.6 0 -15 0 -7.1 4.8 0 -15 0 4.4 5.6 0 15 1 78.19 9.9 0 15 -1 52.19 9.7 0 -15 1 55.79 10.3 0 -15 -1 87.19 13.1 0 -15 -1 54.39 10.9 0 -15 1 79.29 14.6 0 15 -2 5.1 6.1 0 15 2 -2.5 4.7 0 -15 -2 2.9 5.5 0 -15 2 0.5 4.5 0 -15 2 3.9 8.6 0 -15 -2 1 5.6 0 15 -3 17.7 8.1 0 15 3 24.3 8.5 0 -15 3 12.1 8.3 0 -15 -3 1 4 0 -15 3 25 7.2 0 -15 -3 16.9 7.5 0 15 -4 51.59 11.6 0 15 4 41.7 10.9 0 -15 4 55.29 13.9 0 -15 -4 65.49 12 0 -15 4 61.19 9.5 0 -15 -4 45.9 12 0 15 -5 16.1 9.2 0 15 5 29.2 9.6 0 -15 -5 20 9.1 0 -15 -5 16.8 8.5 0 -15 5 12.4 10 0 15 6 52.29 11.8 0 15 -6 44.7 12.9 0 -15 -6 39.7 12 0 -15 -6 38.1 10.6 0 -15 6 27.5 12.2 0 -15 -7 60.79 14.9 0 -15 -7 70.09 14.4 0 -15 7 29.3 12.3 0 -15 8 19.9 12.9 0 -15 -8 39.4 14.8 0 -15 -9 53.79 16.2 0 -15 9 13.6 12.6 0 16 0 92.79 11.5 0 -16 0 103.59 14.3 0 -16 0 67.19 12.1 0 16 -1 113.69 13.4 0 16 1 110.29 12.3 0 -16 1 159.58 16.8 0 -16 -1 101.19 15.5 0 -16 1 99.69 16.7 0 -16 -1 93.49 14 0 16 2 9.2 6.2 0 16 -2 31.1 8.9 0 -16 -2 29.5 8.8 0 -16 2 14.3 6.8 0 -16 2 15.8 9.8 0 -16 -2 33.2 10.1 0 16 -3 95.29 14.6 0 16 3 84.39 13.7 0 -16 3 132.19 21.1 0 -16 -3 130.49 16.1 0 -16 3 94.39 12.9 0 -16 -3 97.69 16 0 16 -4 378.76 27.8 0 16 4 299.47 28.7 0 -16 4 330.97 23.2 0 -16 -4 357.76 29.1 0 -16 4 348.77 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2 27.2 12.7 -11 -4 -2 14.9 11 11 -4 2 10.3 9.9 -11 4 -3 29.1 15.2 11 4 3 2.1 10.1 -11 -4 -3 10.4 11.4 11 -4 3 14.6 10.6 -11 4 -4 12.2 13.6 11 4 4 4.8 9.4 11 -4 4 -8.6 7.9 -11 -4 -4 7.1 12.5 -11 4 -5 33.9 16.9 11 4 5 32.9 14.3 11 -4 5 46.6 15.7 -11 -4 -5 22.2 13.9 -11 5 6 6.9 24.9 -11 -5 6 11.2 24.7 -11 5 5 19.2 26.4 -11 -5 5 3 26 11 -5 -5 -1.9 10.1 -11 5 4 -14.2 15.3 -11 -5 4 -3.3 18 11 -5 -4 -1.4 9.9 11 5 -3 18.9 11.4 -11 5 3 40.2 19.3 11 -5 -3 18.8 12.3 11 5 -2 3.3 10.3 -11 5 2 10.8 14.3 11 -5 -2 -6.7 8.6 -11 5 1 35.8 16.5 11 5 -1 27.7 12.9 11 -5 -1 29.2 12.4 -11 5 0 11.9 13.2 11 5 0 24.6 12.4 -11 -5 0 37 13.4 11 -5 0 24.1 12.4 -11 5 -1 46.6 16.4 11 5 1 61.39 16.2 11 -5 1 68.79 16.8 -11 -5 -1 53.19 14.5 11 5 2 13.2 11.6 -11 -5 -2 10.5 10.5 11 -5 2 -0.5 9.1 11 5 3 2 8.8 -11 5 -3 -18.7 12 11 -5 3 20.1 11.8 -11 -5 -3 1.5 11.1 -11 5 -4 3.1 13.4 11 5 4 -1.6 9.4 11 -5 4 -2.3 9.3 -11 -5 -4 -1.5 11.2 -11 -5 -5 -2.6 12 -11 6 6 -4.7 23.1 -11 6 5 18.1 26.4 11 -6 -5 34.2 14.6 -11 6 4 6.4 17.5 11 -6 -4 -0.6 9.9 11 6 -3 12.8 10.8 -11 6 3 0.1 15.3 11 -6 -3 5.8 10.2 11 6 -2 -1.6 9.7 -11 6 2 19.6 15.9 11 -6 -2 8.9 10.7 -11 6 1 19.6 15.8 11 6 -1 32.7 13.1 11 -6 -1 56.69 16.1 -11 6 0 -14.8 11.8 11 6 0 1.3 10.2 11 -6 0 3.7 10.4 -11 -6 0 -4.4 9 -11 6 -1 -8 11.4 11 6 1 11.2 11.4 11 -6 1 5.8 9.6 -11 -6 -1 7.2 10.2 11 6 2 8.9 11.3 -11 -6 -2 15.1 11.6 11 -6 2 10.7 10.5 -11 6 -3 -13.7 11.3 11 6 3 5.3 10.3 11 -6 3 -3.7 7.6 -11 -6 -3 -5.4 9.9 11 6 4 1.9 10.1 -11 6 -4 0 14.5 -11 -6 -4 2.1 12.4 11 -6 4 1.9 9 -11 7 6 -4.3 21.3 -11 7 5 10.8 24.4 11 -7 -5 10.4 11.4 -11 7 4 30.3 20.8 11 -7 -4 33.2 14.5 11 7 -3 50.19 15 -11 7 3 31.8 18.8 11 -7 -3 43.2 15.6 11 7 -2 5.4 10.2 -11 7 2 16 16.5 11 -7 -2 11.8 11.8 -11 7 1 34.8 17 11 7 -1 7.5 10.8 11 -7 -1 27.9 12.6 11 7 0 93.99 18.8 -11 7 0 81.79 20.9 11 -7 0 52.49 15.6 -11 -7 0 105.49 19 -11 7 -1 65.89 18.9 11 7 1 42.8 15.2 11 -7 1 36 12.6 -11 -7 -1 10.8 12 11 7 2 19.2 10.9 -11 7 -2 0 11.9 -11 -7 -2 21.5 12.3 11 -7 2 -2.9 8.7 -11 7 -3 24 15.1 11 7 3 30.7 12.7 -11 -7 -3 30.6 14.3 11 -7 3 -3.8 9.2 -11 7 -4 18.4 15.5 11 7 4 7 11.1 11 -7 4 2.7 10.2 -11 -7 -4 34.3 15.1 -11 8 6 28.8 25.6 -11 8 5 -11.4 22.9 11 -8 -5 4 11.9 -11 8 4 -12.7 17.4 11 -8 -4 9.8 10.8 -11 8 3 10.7 16.2 11 8 -3 3 9.9 11 -8 -3 14.7 12 -11 8 2 8.4 15.6 11 8 -2 13 11.3 11 -8 -2 10.5 11.6 11 8 -1 20.1 11.2 -11 8 1 3 14.6 11 -8 -1 1.8 9.1 -11 8 0 4.9 13 11 8 0 -0.2 10.1 -11 -8 0 2 11.7 11 -8 0 -0.1 9.3 -11 8 -1 8.9 13.3 11 8 1 18.3 12.1 11 -8 1 16.1 11.4 -11 -8 -1 20.4 13.2 -11 8 -2 -8 11.5 11 8 2 7.7 10.5 -11 -8 -2 -3.3 9.7 11 -8 2 -14.9 7.7 11 8 3 11.7 11.8 -11 8 -3 -6 13.8 -11 -8 -3 7.9 12.2 11 -8 3 17.4 11.3 11 8 4 7.3 11 -11 8 -4 1.2 13.7 11 -8 4 -0.2 9.1 -11 -8 -4 9.6 12.8 -11 9 5 16.4 26.1 11 -9 -5 -8.4 10.1 -11 9 4 10.3 22.9 11 -9 -4 10.1 11.9 -11 9 3 16.6 17.3 11 -9 -3 20.5 11.9 -11 9 2 30.3 17.2 11 9 -2 29.3 13.3 11 -9 -2 33.4 14.3 11 9 -1 63.49 16.7 -11 9 1 49.4 17.8 11 -9 -1 57.19 16.3 -11 -9 1 24.9 13.3 11 9 0 -4.5 10.1 -11 9 0 -4.1 13.2 11 -9 0 -7.6 8.5 -11 -9 0 -4.4 10.1 -11 9 -1 88.29 21.6 11 9 1 66.99 17.4 11 -9 1 66.59 16.4 -11 -9 -1 68.69 18.1 -11 9 -2 -7.7 12.9 11 9 2 -3.4 10.1 11 -9 2 12.2 10.5 -11 -9 -2 12.6 11.9 -11 9 -3 -12.3 11.8 11 9 3 13.5 12 -11 -9 -3 17.6 13 11 -9 3 7.2 10.4 -11 9 -4 7.7 14 11 9 4 11.4 11.9 11 -9 4 3.7 10.5 -11 -9 -4 34 16 -11 10 5 15.8 21.8 11 -10 -5 29.1 14.7 -11 10 4 14.2 22.7 11 -10 -4 24.7 13.4 -11 10 3 24.7 21.4 11 -10 -3 21 11.1 -11 10 2 -10.2 14.5 11 10 -2 13 11.8 11 -10 -2 -8.8 10.2 11 10 -1 5 10.5 -11 10 1 -3.6 13.2 11 -10 -1 3.8 10.2 -11 -10 1 -1.8 9.4 -11 10 0 -19.9 10.7 11 10 0 14.1 11.6 11 -10 0 5.9 9.7 -11 -10 0 -5.3 11.3 -11 10 -1 17.8 16 11 10 1 2.4 10.7 11 -10 1 9 10.2 -11 -10 -1 -7 10.2 11 10 2 27.1 12.9 -11 10 -2 12.1 14.9 11 -10 2 15.5 11 -11 -10 -2 -14.4 11 -11 10 -3 4.1 14.2 11 10 3 6.7 10.4 11 -10 3 2.3 9.5 -11 -10 -3 -7.4 10.9 -11 11 5 -5.2 19.9 -11 11 4 64.39 25.7 11 -11 -4 0.8 11.3 -11 11 3 20.1 19.3 11 -11 -3 4.4 11.5 -11 11 2 24.6 18.9 11 11 -2 8.9 11.3 11 -11 -2 16.6 12.2 -11 11 1 0.6 16.7 11 11 -1 -13.7 9.5 11 -11 -1 -0.4 9.8 -11 -11 1 -15.8 9.5 -11 11 0 -4.4 14 11 11 0 0.9 10.4 -11 -11 0 6.6 12.2 11 -11 0 12.2 10.4 -11 11 -1 11.2 14.2 11 11 1 7.8 11.9 -11 -11 -1 9.5 12.8 11 -11 1 5.9 10.4 11 11 2 8.8 12.2 -11 11 -2 -2 13.3 11 -11 2 6.6 9.9 -11 -11 -2 25.6 15.3 -11 11 -3 -5 13.6 -11 -11 -3 22.5 14.4 11 -11 3 7.9 11.1 -11 12 4 42.2 22.4 11 -12 -4 17.7 14.1 -11 12 3 9.5 18.9 11 -12 -3 6.5 11.7 11 12 -2 11.1 11.6 -11 12 2 13.8 18.7 11 -12 -2 19.6 13.5 11 12 -1 17.5 13.4 -11 12 1 37.2 19 11 -12 -1 30 14.2 -11 -12 1 17.8 12.4 -11 12 0 22.7 18.2 11 12 0 -1.5 10.2 11 -12 0 -3.2 9.2 -11 -12 0 9.5 11.4 11 12 1 42.7 16 -11 12 -1 57.39 20.1 -11 -12 -1 29.4 16 11 -12 1 23.4 12.2 -11 12 -2 3.4 15.3 -11 -12 -2 3.5 13.2 11 -12 2 17.2 11.1 -11 13 3 5.8 16.5 11 -13 -3 19.1 14 -11 13 2 9.1 17.3 -11 -13 2 31.4 14.4 11 -13 -2 21.2 13.5 11 13 -1 4.2 12 -11 13 1 29.1 17.8 -11 -13 1 -0.2 11.2 11 -13 -1 4.2 11.2 11 13 0 -0.4 11.1 -11 13 0 3.7 14.4 -11 -13 0 11.3 13.3 11 -13 0 6.5 10.2 -11 13 -1 25 17.4 11 -13 1 10.2 10.6 -11 -13 -1 31.9 14.6 -11 13 -2 -6.9 12.2 11 -13 2 10.7 11 -11 -13 -2 1.5 12.8 -11 14 3 14.8 18.5 -11 14 2 18.1 16.6 -11 -14 2 11.4 12.4 11 -14 -2 3.8 11.8 -11 14 1 2.4 14.4 11 14 -1 -9.2 10.5 11 -14 -1 8.2 12 -11 -14 1 -2.2 11.2 -11 14 0 -14.9 12.4 11 14 0 -8.1 11.1 -11 -14 0 8.5 12.1 11 -14 0 -8.9 9.6 -11 14 -1 -6.4 12.9 -11 -14 -1 -9.6 11.3 11 -14 1 -3.9 9.7 -11 15 1 -10.6 13.9 -11 -15 1 2.4 11.9 11 -15 -1 0 10.7 -11 -15 0 3 11.7 -12 0 5 15.4 24.1 -12 0 4 75.89 29.2 12 0 -4 56.59 16.6 12 0 -3 3.4 12 -12 0 3 31.4 21.8 12 0 -2 -8.5 10.9 -12 0 2 55.99 19.1 -12 0 1 -0.5 12.7 12 0 -1 -5.3 10.1 -12 0 0 35.3 16.1 12 0 0 58.39 15.4 12 0 1 0.1 10.4 -12 0 -1 2 11.4 12 0 2 23.5 13 12 0 3 12.2 10.7 -12 1 5 27.1 25.5 -12 -1 5 17.9 25.8 12 1 -4 10 11.7 -12 1 4 2.4 21.3 12 -1 -4 -4.9 11.1 -12 -1 4 3 23.4 12 1 -3 -0.8 10.8 -12 1 3 31.7 22.3 12 -1 -3 -10.6 9.6 -12 -1 3 18.3 20.5 12 1 -2 9.7 11.7 -12 1 2 0.9 14.8 -12 -1 2 17 17.1 12 -1 -2 -3.3 9.6 -12 1 1 7.6 14.3 12 1 -1 -7.4 9.6 -12 -1 1 -5.4 13.1 12 -1 -1 5.8 11 -12 1 0 30.4 16.2 12 1 0 6.6 11.8 12 -1 0 27.6 13.7 -12 -1 0 21.4 14.3 -12 1 -1 23.9 14.1 12 1 1 70.89 18.1 12 -1 1 53.59 16.4 -12 1 -2 9.5 13.8 12 1 2 -9.2 9.2 12 -1 2 -2.4 10.9 12 1 3 -2 9.4 -12 1 -3 -6.6 12.2 12 -1 3 18.1 11.1 -12 -1 -3 7.4 11.9 -12 2 5 10.5 24 -12 -2 5 -11.1 22.7 -12 2 4 25.7 23.5 -12 -2 4 11.5 24.2 12 -2 -4 19.1 12.7 12 2 -3 -0.8 11.4 -12 2 3 43.9 22.8 -12 -2 3 40.3 21.6 12 -2 -3 6.7 10.9 12 2 -2 -0.7 10.7 -12 2 2 29.6 18.5 -12 -2 2 22.3 17.4 12 -2 -2 18.2 12.3 12 2 -1 11.3 12.1 -12 2 1 23.4 16.2 12 -2 -1 8.7 12.2 12 2 0 20.2 12.8 -12 2 0 31.7 16.4 12 -2 0 23.4 14.3 -12 2 -1 27.8 14.4 12 2 1 8.2 10.8 12 -2 1 6.7 10.5 -12 2 -2 -10.6 12.1 12 2 2 8.5 11.9 12 -2 2 25.3 12.8 12 2 3 -3.7 8.1 -12 2 -3 2.1 14.9 -12 -2 -3 6.4 11.7 12 -2 3 -5.7 9.5 -12 3 5 3.4 23.9 -12 -3 5 25.9 25 -12 3 4 15.4 22.6 12 -3 -4 11.2 13 -12 -3 4 36.5 25.3 12 3 -3 28.2 13.7 -12 3 3 53.59 24.2 12 -3 -3 23.2 13.8 -12 -3 3 38.2 21 -12 3 2 28 18.1 12 3 -2 3 10.5 12 -3 -2 2.8 10.9 -12 3 1 15.8 16.4 12 3 -1 5.4 10.7 12 -3 -1 7.6 11.6 -12 3 0 23.8 16.5 12 3 0 0.7 11.8 12 -3 0 -16.7 9.1 12 3 1 31.9 14.4 -12 3 -1 33 15.2 12 -3 1 42.7 15.8 -12 3 -2 -9.8 11.9 12 3 2 6.5 10.8 12 -3 2 12.7 10.9 12 3 3 2.8 10.7 -12 3 -3 -2.5 14.5 -12 -3 -3 2.5 12 12 -3 3 1.3 10.2 -12 4 4 3.9 20.6 12 -4 -4 -10.9 10.4 12 4 -3 26.7 13.4 -12 4 3 38.7 21.5 12 -4 -3 19 13 12 4 -2 0.5 11.1 -12 4 2 29.2 20.3 12 -4 -2 16.8 12.5 -12 4 1 35.7 18.7 12 4 -1 22.4 12.7 12 -4 -1 19.9 12.8 -12 4 0 20.2 16.2 12 4 0 -4.2 9.7 12 -4 0 2.9 11.3 -12 4 -1 20.2 14 12 4 1 -6.5 9.9 12 -4 1 1.2 10.5 12 4 2 1.8 11.2 -12 4 -2 15.2 14.7 12 -4 2 13.5 10.7 -12 -4 -2 -2.1 10.9 12 4 3 14.8 12.3 -12 4 -3 6.8 14.6 12 -4 3 -10.8 8.5 -12 -4 -3 -1.4 12.1 -12 5 4 4.3 19.7 12 -5 -4 8.4 12.3 12 5 -3 -5.4 11.9 -12 5 3 12.5 20.9 12 -5 -3 -2.2 11 12 5 -2 -12.4 9.9 -12 5 2 21.3 19 12 -5 -2 0.5 11.1 12 5 -1 18.8 12.8 -12 5 1 -10.2 14.6 12 -5 -1 -5.5 10.6 -12 5 0 25.6 15.9 12 5 0 -1.3 10.7 12 -5 0 6.6 11.2 -12 5 -1 -2.3 13.8 12 5 1 6 11.3 12 -5 1 11.2 11.8 -12 5 -2 -7.1 11.1 12 5 2 2.7 11.5 12 -5 2 -1.9 9.1 -12 -5 -2 14.4 12.3 -12 -5 -3 -3.5 12.5 -12 6 4 34.1 22 12 -6 -4 22.8 14.1 -12 6 3 52.89 23 12 6 -3 48.7 16.5 12 -6 -3 67.09 19.1 -12 6 2 34.9 19.6 12 6 -2 39.9 15.3 12 -6 -2 15.2 13.2 -12 6 1 34.7 17.5 12 6 -1 -0.5 10.5 12 -6 -1 10.1 12 12 6 0 -0.4 11.8 -12 6 0 -1 13.5 12 -6 0 13.1 12.9 -12 6 -1 14.1 13.7 12 6 1 3.5 11.9 12 -6 1 0.3 11.1 -12 6 -2 15.4 14 12 6 2 7.2 12.3 -12 -6 -2 12.8 12.6 12 -6 2 4.6 9.6 -12 7 4 5.8 19.1 -12 7 3 28.8 19.3 12 -7 -3 -14.4 9.9 12 7 -2 6 13.1 -12 7 2 8.6 17.1 12 -7 -2 -5.4 9.8 12 7 -1 7.8 12.3 -12 7 1 17.2 17.3 12 -7 -1 -1.8 10.5 -12 7 0 16.8 17.1 12 7 0 0.7 11.3 12 -7 0 19.3 13 -12 7 -1 -11.7 11.7 12 7 1 -7.6 10.4 -12 -7 -1 5.8 12 12 -7 1 3.2 10.5 12 7 2 4.4 12.2 -12 7 -2 20 15.6 12 -7 2 3.7 11.6 -12 -7 -2 -3.8 12 -12 8 3 37.5 19.6 12 -8 -3 22.1 15.5 -12 8 2 22.4 18.6 12 8 -2 -5.8 10.4 12 -8 -2 -5.5 10.1 12 8 -1 17.6 13.2 -12 8 1 25.3 17.5 12 -8 -1 23.1 14.1 -12 8 0 -9.4 13.7 12 8 0 8.9 11.6 12 -8 0 -0.5 10.8 12 8 1 28.9 14.9 -12 8 -1 -14.4 12.4 12 -8 1 13.1 11.5 -12 -8 -1 24.7 14.1 -12 -8 -2 -0.5 12.2 -12 9 3 46.3 23.6 12 -9 -3 29.5 15.8 -12 9 2 -1.6 15 12 9 -2 -6.1 11.3 12 -9 -2 9.9 12.8 12 9 -1 16.6 12.7 -12 9 1 11.1 15.9 12 -9 -1 7.7 13 12 9 0 20 13.3 -12 9 0 -5.2 13.3 12 -9 0 6.3 11.6 12 9 1 25 14.5 -12 9 -1 10 13.9 12 -9 1 19.1 12.6 -12 -9 -1 24.8 13.4 -12 10 2 4.1 16.4 12 10 -2 32.6 15.1 12 -10 -2 2.6 13.1 -12 10 1 -1.6 14.1 12 10 -1 2.3 12.3 12 -10 -1 17.9 13.9 -12 10 0 -0.9 14.3 12 10 0 -11.8 11.7 12 -10 0 -8.9 9.3 _iucr_refine_instructions_details ; mo_2017206-3aa_0ma.res created by SHELXL-2014/7 TITL mo_2017206-3aa_0ma_a.res in P2(1)/c REM Old TITL mo_2017206-3aa_0ma_a.res in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.197, Rweak 0.025, Alpha 0.028, Orientation as input REM Formula found by SHELXT: C26 N O CELL 0.71073 9.9338 22.1542 8.9741 90 94.349 90 ZERR 4 0.0021 0.0044 0.0018 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 104 92 4 4 L.S. 10 PLAN -5 0 0 TEMP -68.15 BOND $H list 4 fmap 2 acta OMIT 2 1 2 REM REM REM WGHT 0.078000 FVAR 0.72048 O1 4 0.824508 0.476603 0.335324 11.00000 0.06129 0.03357 = 0.04829 -0.00312 -0.00031 0.00224 N1 3 0.919311 0.382545 0.361285 11.00000 0.03844 0.03992 = 0.03467 0.00098 -0.00259 0.00017 C24 1 0.893301 0.324363 0.301587 11.00000 0.03734 0.03341 = 0.03393 0.00294 0.00948 0.00070 C6 1 0.757239 0.417822 0.027889 11.00000 0.04091 0.03243 = 0.03564 0.00165 0.00143 -0.00333 C26 1 0.828824 0.423373 0.301524 11.00000 0.04042 0.03620 = 0.03684 0.00308 0.00573 0.00082 C19 1 0.784754 0.326608 0.196106 11.00000 0.04195 0.03713 = 0.03561 0.00103 0.00813 -0.00098 C7 1 0.734103 0.390743 0.181136 11.00000 0.03404 0.03831 = 0.03431 0.00087 0.00257 0.00094 C13 1 0.321599 0.366548 0.835352 11.00000 0.03454 0.04517 = 0.04157 0.00197 0.00316 0.00248 C8 1 0.585946 0.396600 0.219627 11.00000 0.03907 0.04848 = 0.03633 0.00514 0.00169 0.00346 AFIX 23 H8A 2 0.561711 0.439486 0.218594 11.00000 -1.20000 H8B 2 0.528201 0.376630 0.141074 11.00000 -1.20000 AFIX 0 C11 1 0.442347 0.368065 0.600352 11.00000 0.04297 0.04203 = 0.04549 0.00634 0.00345 0.00192 AFIX 43 H11 2 0.482301 0.330759 0.627057 11.00000 -1.20000 AFIX 0 C9 1 0.555980 0.370627 0.366667 11.00000 0.03877 0.04746 = 0.04483 0.00843 0.00656 0.00379 AFIX 43 H9 2 0.597221 0.333650 0.393936 11.00000 -1.20000 AFIX 0 C12 1 0.358496 0.391771 0.693731 11.00000 0.04446 0.04558 = 0.04425 0.00675 0.00425 0.00356 AFIX 43 H12 2 0.318644 0.428901 0.665188 11.00000 -1.20000 AFIX 0 C3 1 0.809728 0.465016 -0.251713 11.00000 0.06511 0.04519 = 0.03754 0.00474 0.00953 -0.00810 AFIX 43 H3 2 0.827047 0.481251 -0.345128 11.00000 -1.20000 AFIX 0 C10 1 0.476861 0.394809 0.461991 11.00000 0.04252 0.04515 = 0.04494 0.00737 0.00759 0.00517 AFIX 43 H10 2 0.439686 0.432875 0.437488 11.00000 -1.20000 AFIX 0 C25 1 1.029776 0.396850 0.469610 11.00000 0.04143 0.05897 = 0.03883 0.00329 -0.00396 -0.00615 AFIX 137 H25A 2 1.020337 0.373954 0.560359 11.00000 -1.50000 H25B 2 1.028538 0.439665 0.492071 11.00000 -1.50000 H25C 2 1.114609 0.386533 0.429119 11.00000 -1.50000 AFIX 0 C14 1 0.342387 0.306194 0.873034 11.00000 0.05664 0.04280 = 0.04270 0.00013 0.00728 0.00231 AFIX 43 H14 2 0.383773 0.280420 0.806963 11.00000 -1.20000 AFIX 0 C23 1 0.958680 0.271319 0.342198 11.00000 0.05299 0.04834 = 0.04707 0.01043 0.00882 0.01498 AFIX 43 H23 2 1.033370 0.270651 0.413064 11.00000 -1.20000 AFIX 0 C20 1 0.737439 0.274550 0.129028 11.00000 0.05706 0.04686 = 0.04608 -0.00808 0.00982 -0.00783 AFIX 43 H20 2 0.664145 0.275497 0.056380 11.00000 -1.20000 AFIX 0 C18 1 0.266049 0.403792 0.939749 11.00000 0.04776 0.04857 = 0.05838 0.00243 0.01193 0.00843 AFIX 43 H18 2 0.252181 0.444890 0.917522 11.00000 -1.20000 AFIX 0 C1 1 0.887088 0.425506 -0.013033 11.00000 0.04193 0.07156 = 0.04569 0.00911 0.00485 0.00464 AFIX 43 H1 2 0.960003 0.414579 0.054462 11.00000 -1.20000 AFIX 0 C15 1 0.302822 0.283689 1.006676 11.00000 0.06237 0.04606 = 0.05144 0.01005 0.00402 -0.00575 AFIX 43 H15 2 0.314216 0.242476 1.029129 11.00000 -1.20000 AFIX 0 C5 1 0.653449 0.434124 -0.075372 11.00000 0.04179 0.07054 = 0.05238 0.01797 -0.00214 -0.00869 AFIX 43 H5 2 0.563474 0.429635 -0.051519 11.00000 -1.20000 AFIX 0 C21 1 0.800355 0.219578 0.170637 11.00000 0.08408 0.03589 = 0.05516 -0.00814 0.02054 -0.00664 AFIX 43 H21 2 0.767648 0.183235 0.127655 11.00000 -1.20000 AFIX 0 C22 1 0.908934 0.218993 0.273452 11.00000 0.08864 0.03948 = 0.05139 0.00559 0.02579 0.01731 AFIX 43 H22 2 0.951230 0.182010 0.298379 11.00000 -1.20000 AFIX 0 C16 1 0.246919 0.321389 1.106707 11.00000 0.04749 0.07704 = 0.04781 0.01334 0.01502 -0.00053 AFIX 43 H16 2 0.219494 0.305929 1.197134 11.00000 -1.20000 AFIX 0 C2 1 0.912936 0.449029 -0.151717 11.00000 0.04822 0.06780 = 0.05662 0.00651 0.01638 -0.00148 AFIX 43 H2 2 1.002587 0.453891 -0.176378 11.00000 -1.20000 AFIX 0 C17 1 0.231157 0.381654 1.074458 11.00000 0.04885 0.06895 = 0.05890 -0.00146 0.01467 0.01226 AFIX 43 H17 2 0.196456 0.407789 1.144632 11.00000 -1.20000 AFIX 0 C4 1 0.680411 0.457086 -0.214128 11.00000 0.06065 0.06910 = 0.04611 0.01536 -0.00789 -0.00700 AFIX 43 H4 2 0.608235 0.467334 -0.283314 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_2017206-3aa_0ma_a.res in P2(1)/c REM R1 = 0.0623 for 2278 Fo > 4sig(Fo) and 0.1387 for all 4474 data REM 254 parameters refined using 0 restraints END WGHT 0.0778 0.0000 REM Highest difference peak 0.351, deepest hole -0.230, 1-sigma level 0.046 Q1 1 0.6830 0.4803 0.0176 11.00000 0.05 0.24 Q2 1 0.1884 0.3694 0.9029 11.00000 0.05 0.21 Q3 1 0.8012 0.3950 -0.0757 11.00000 0.05 0.18 Q4 1 1.0692 0.3478 0.5020 11.00000 0.05 0.18 Q5 1 0.7107 0.5059 -0.1244 11.00000 0.05 0.18 REM The information below was added by Olex2. REM REM R1 = 0.0623 for 2278 Fo > 4sig(Fo) and 0.1387 for all 16153 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.35, deepest hole -0.23 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1387 REM R1_gt = 0.0623 REM wR_ref = 0.1816 REM GOOF = 0.985 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 16153 REM Reflections_gt = 2278 REM Parameters = n/a REM Hole = -0.23 REM Peak = 0.35 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received'