#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 10 _journal_issue 4 _journal_year 2019 _journal_page_first 409 _journal_page_last 416 #=============================================================================== data_pat_1 _audit_creation_method SHELXL-2014/6 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H28 N2 O3' _chemical_formula_weight 380.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.636(2) _cell_length_b 11.208(12) _cell_length_c 16.725(13) _cell_angle_alpha 90.000(3) _cell_angle_beta 90.000(3) _cell_angle_gamma 90.000(3) _cell_volume 1994(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.268 _exptl_crystal_F_000 816 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.540 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.260 _exptl_absorpt_coefficient_mu 0.671 _shelx_estimated_absorpt_T_min 0.713 _shelx_estimated_absorpt_T_max 0.845 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type CuK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 1650 _diffrn_reflns_av_unetI/netI 0.0436 _diffrn_reflns_v_R_equivalents ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_theta_min 4.749 _diffrn_reflns_theta_max 59.985 _diffrn_reflns_theta_full 67.680 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measured_fraction_theta_full 0.797 _diffrn_reflns_Laue_measured_fraction_max 0.964 _diffrn_reflns_Laue_measured_fraction_full 0.797 _diffrn_reflns_point_group_measured_fraction_max 0.556 _diffrn_reflns_point_group_measured_fraction_full 0.457 _reflns_number_total 1650 _reflns_number_gt 1202 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max 0.000 _reflns_Friedel_fraction_full 0.000 _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. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+1.4920P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0096(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack 1.6(10) _chemical_absolute_configuration ? _refine_ls_number_reflns 1650 _refine_ls_number_parameters 258 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1013 _refine_ls_R_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.1720 _refine_ls_wR_factor_gt 0.1327 _refine_ls_goodness_of_fit_ref 1.243 _refine_ls_restrained_S_all 1.243 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.2424(5) -1.2116(5) -0.3966(4) 0.0807(16) Uani 1 1 d . . . . . O2 O -0.0914(4) -0.8953(4) -0.4017(3) 0.0561(13) Uani 1 1 d . . . . . O3 O -0.2598(5) -0.8836(6) -0.3235(4) 0.0843(18) Uani 1 1 d . . . . . N1 N 0.3019(5) -0.7272(6) -0.3474(4) 0.0611(17) Uani 1 1 d . . . . . N4 N 0.0932(6) -0.5374(5) -0.4103(3) 0.0583(16) Uani 1 1 d . . . . . C2 C 0.1699(6) -0.7043(7) -0.3265(4) 0.0518(17) Uani 1 1 d . . . . . H2A H 0.1575 -0.7338 -0.2719 0.062 Uiso 1 1 calc R U . . . C3 C 0.1201(7) -0.5769(6) -0.3286(4) 0.0560(19) Uani 1 1 d . . . . . H3A H 0.1837 -0.5238 -0.3054 0.067 Uiso 1 1 calc R U . . . C5 C 0.0171(7) -0.6285(6) -0.4517(4) 0.0567(19) Uani 1 1 d . . . . . H5A H -0.0176 -0.5980 -0.5020 0.068 Uiso 1 1 calc R U . . . C6 C 0.1005(7) -0.7363(6) -0.4654(3) 0.0538(18) Uani 1 1 d . . . . . H6A H 0.1843 -0.7131 -0.4822 0.065 Uiso 1 1 calc R U . . . H6B H 0.0646 -0.7901 -0.5047 0.065 Uiso 1 1 calc R U . . . C7 C 0.1014(6) -0.7915(6) -0.3826(4) 0.0467(15) Uani 1 1 d . . . . . C8 C 0.1871(7) -0.8984(7) -0.3772(4) 0.0530(19) Uani 1 1 d . . . . . C9 C 0.1699(7) -1.0149(6) -0.3924(4) 0.058(2) Uani 1 1 d . . . . . H9A H 0.0921 -1.0428 -0.4096 0.069 Uiso 1 1 calc R U . . . C10 C 0.2711(7) -1.0946(7) -0.3819(4) 0.058(2) Uani 1 1 d . . . . . C11 C 0.3862(8) -1.0507(7) -0.3596(4) 0.068(2) Uani 1 1 d . . . . . H11A H 0.4531 -1.1033 -0.3531 0.081 Uiso 1 1 calc R U . . . C12 C 0.4054(7) -0.9307(7) -0.3467(4) 0.064(2) Uani 1 1 d . . . . . H12A H 0.4843 -0.9028 -0.3318 0.076 Uiso 1 1 calc R U . . . C13 C 0.3058(7) -0.8517(7) -0.3562(4) 0.0548(19) Uani 1 1 d . . . . . C14 C 0.0000(7) -0.5697(7) -0.2774(4) 0.0604(19) Uani 1 1 d . . . . . H14A H -0.0012 -0.6342 -0.2387 0.072 Uiso 1 1 calc R U . . . H14B H -0.0024 -0.4946 -0.2487 0.072 Uiso 1 1 calc R U . . . C15 C -0.1123(7) -0.5794(6) -0.3327(4) 0.0592(19) Uani 1 1 d . . . . . H15A H -0.1904 -0.5943 -0.3032 0.071 Uiso 1 1 calc R U . . . C16 C -0.0877(7) -0.6752(5) -0.3956(4) 0.0478(16) Uani 1 1 d . . . . . H16A H -0.1645 -0.6899 -0.4264 0.057 Uiso 1 1 calc R U . . . C17 C -0.0380(6) -0.7943(6) -0.3609(4) 0.0477(16) Uani 1 1 d . . . . . H17A H -0.0507 -0.7991 -0.3029 0.057 Uiso 1 1 calc R U . . . C18 C -0.3525(9) -0.4401(10) -0.3797(6) 0.106(3) Uani 1 1 d . . . . . H18A H -0.3988 -0.4524 -0.4283 0.159 Uiso 1 1 calc R U . . . H18B H -0.3919 -0.3781 -0.3490 0.159 Uiso 1 1 calc R U . . . H18C H -0.3516 -0.5126 -0.3492 0.159 Uiso 1 1 calc R U . . . C19 C -0.2206(9) -0.4044(8) -0.3993(6) 0.081(3) Uani 1 1 d . . . . . H19A H -0.2094 -0.3348 -0.4287 0.098 Uiso 1 1 calc R U . . . C20 C -0.1171(8) -0.4649(7) -0.3780(5) 0.065(2) Uani 1 1 d . . . . . C21 C 0.0137(8) -0.4292(7) -0.4059(5) 0.076(2) Uani 1 1 d . . . . . H21A H 0.0088 -0.3916 -0.4581 0.091 Uiso 1 1 calc R U . . . H21B H 0.0501 -0.3725 -0.3687 0.091 Uiso 1 1 calc R U . . . C22 C 0.3963(7) -0.6738(8) -0.2942(5) 0.088(3) Uani 1 1 d . . . . . H22A H 0.3859 -0.5887 -0.2936 0.133 Uiso 1 1 calc R U . . . H22B H 0.4790 -0.6931 -0.3133 0.133 Uiso 1 1 calc R U . . . H22C H 0.3858 -0.7046 -0.2411 0.133 Uiso 1 1 calc R U . . . C23 C 0.3375(8) -1.2960(8) -0.3813(6) 0.094(3) Uani 1 1 d . . . . . H23A H 0.3073 -1.3744 -0.3942 0.141 Uiso 1 1 calc R U . . . H23B H 0.3601 -1.2931 -0.3258 0.141 Uiso 1 1 calc R U . . . H23C H 0.4099 -1.2782 -0.4134 0.141 Uiso 1 1 calc R U . . . C24 C -0.2058(8) -0.9325(8) -0.3753(5) 0.064(2) Uani 1 1 d . . . . . C25 C -0.2453(9) -1.0413(7) -0.4187(6) 0.082(3) Uani 1 1 d . . . . . H25A H -0.1800 -1.1002 -0.4154 0.124 Uiso 1 1 calc R U . . . H25B H -0.2607 -1.0220 -0.4737 0.124 Uiso 1 1 calc R U . . . H25C H -0.3208 -1.0723 -0.3951 0.124 Uiso 1 1 calc R 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 O1 0.064(3) 0.061(3) 0.118(4) 0.007(3) -0.014(4) 0.012(3) O2 0.050(3) 0.053(3) 0.065(3) -0.005(2) -0.009(3) -0.007(3) O3 0.056(3) 0.111(5) 0.086(4) -0.013(4) 0.008(3) -0.016(4) N1 0.043(4) 0.072(4) 0.068(4) 0.001(4) -0.001(3) -0.004(3) N4 0.070(4) 0.048(3) 0.057(3) 0.002(3) 0.007(3) -0.001(3) C2 0.044(4) 0.064(4) 0.047(4) -0.004(4) 0.001(3) 0.005(4) C3 0.063(5) 0.055(4) 0.050(4) -0.008(4) 0.003(4) -0.004(4) C5 0.066(5) 0.055(4) 0.049(4) -0.002(3) 0.004(4) 0.003(4) C6 0.057(4) 0.061(4) 0.044(3) -0.002(3) 0.008(3) 0.010(4) C7 0.043(4) 0.050(4) 0.047(3) 0.003(3) -0.001(3) 0.007(4) C8 0.045(4) 0.062(5) 0.053(4) -0.002(4) -0.005(3) 0.002(4) C9 0.056(5) 0.061(5) 0.056(4) 0.003(4) -0.009(4) 0.003(4) C10 0.050(5) 0.059(4) 0.065(5) 0.005(4) -0.003(4) 0.005(4) C11 0.055(5) 0.074(5) 0.074(5) 0.014(4) -0.006(4) 0.011(5) C12 0.041(4) 0.087(6) 0.062(4) 0.009(4) -0.003(4) 0.009(5) C13 0.042(4) 0.067(5) 0.056(4) 0.001(4) -0.002(4) 0.001(4) C14 0.070(5) 0.062(4) 0.050(4) -0.014(4) 0.005(4) -0.001(4) C15 0.056(4) 0.063(5) 0.059(4) -0.007(4) 0.002(4) 0.000(4) C16 0.049(4) 0.053(4) 0.041(3) 0.003(3) -0.003(3) -0.005(3) C17 0.044(4) 0.053(4) 0.045(3) -0.009(3) -0.003(3) -0.002(4) C18 0.084(7) 0.115(8) 0.119(8) -0.008(7) -0.002(6) 0.027(7) C19 0.088(7) 0.067(5) 0.090(6) -0.006(5) -0.005(6) 0.018(5) C20 0.068(5) 0.057(4) 0.071(5) -0.008(4) -0.002(5) 0.010(4) C21 0.084(6) 0.053(4) 0.091(6) 0.004(5) 0.004(5) -0.001(5) C22 0.056(5) 0.096(7) 0.113(7) -0.018(6) -0.025(5) -0.017(6) C23 0.080(6) 0.070(5) 0.132(8) 0.014(6) -0.020(6) 0.024(5) C24 0.055(5) 0.075(6) 0.063(5) 0.012(5) -0.008(4) -0.012(5) C25 0.079(6) 0.064(5) 0.104(6) 0.003(5) -0.019(6) -0.016(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C10 1.369(9) . ? O1 C23 1.409(9) . ? O2 C24 1.359(9) . ? O2 C17 1.439(7) . ? O3 C24 1.175(9) . ? N1 C13 1.404(9) . ? N1 C22 1.469(9) . ? N1 C2 1.469(8) . ? N4 C3 1.465(9) . ? N4 C5 1.475(9) . ? N4 C21 1.481(9) . ? C2 C3 1.523(10) . ? C2 C7 1.538(9) . ? C2 H2A 0.9800 . ? C3 C14 1.540(10) . ? C3 H3A 0.9800 . ? C5 C6 1.517(9) . ? C5 C16 1.548(9) . ? C5 H5A 0.9800 . ? C6 C7 1.517(8) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.509(9) . ? C7 C17 1.526(9) . ? C8 C9 1.343(10) . ? C8 C13 1.411(10) . ? C9 C10 1.409(10) . ? C9 H9A 0.9300 . ? C10 C11 1.371(10) . ? C11 C12 1.378(10) . ? C11 H11A 0.9300 . ? C12 C13 1.390(10) . ? C12 H12A 0.9300 . ? C14 C15 1.515(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C20 1.492(10) . ? C15 C16 1.526(9) . ? C15 H15A 0.9800 . ? C16 C17 1.549(9) . ? C16 H16A 0.9800 . ? C17 H17A 0.9800 . ? C18 C19 1.496(13) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.340(11) . ? C19 H19A 0.9300 . ? C20 C21 1.521(11) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 C25 1.480(10) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? 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 C10 O1 C23 116.8(6) . . ? C24 O2 C17 116.2(6) . . ? C13 N1 C22 116.7(7) . . ? C13 N1 C2 103.1(6) . . ? C22 N1 C2 116.0(6) . . ? C3 N4 C5 109.7(5) . . ? C3 N4 C21 108.2(6) . . ? C5 N4 C21 106.1(6) . . ? N1 C2 C3 119.4(6) . . ? N1 C2 C7 101.3(5) . . ? C3 C2 C7 114.6(6) . . ? N1 C2 H2A 106.9 . . ? C3 C2 H2A 106.9 . . ? C7 C2 H2A 106.9 . . ? N4 C3 C2 111.9(6) . . ? N4 C3 C14 109.9(6) . . ? C2 C3 C14 108.9(6) . . ? N4 C3 H3A 108.7 . . ? C2 C3 H3A 108.7 . . ? C14 C3 H3A 108.7 . . ? N4 C5 C6 107.5(6) . . ? N4 C5 C16 110.2(5) . . ? C6 C5 C16 104.1(5) . . ? N4 C5 H5A 111.6 . . ? C6 C5 H5A 111.6 . . ? C16 C5 H5A 111.6 . . ? C5 C6 C7 100.9(5) . . ? C5 C6 H6A 111.6 . . ? C7 C6 H6A 111.6 . . ? C5 C6 H6B 111.6 . . ? C7 C6 H6B 111.6 . . ? H6A C6 H6B 109.4 . . ? C8 C7 C6 112.4(5) . . ? C8 C7 C17 123.8(6) . . ? C6 C7 C17 102.7(5) . . ? C8 C7 C2 100.5(5) . . ? C6 C7 C2 107.5(6) . . ? C17 C7 C2 109.2(5) . . ? C9 C8 C13 122.0(7) . . ? C9 C8 C7 132.8(7) . . ? C13 C8 C7 105.1(6) . . ? C8 C9 C10 119.2(7) . . ? C8 C9 H9A 120.4 . . ? C10 C9 H9A 120.4 . . ? O1 C10 C11 126.2(7) . . ? O1 C10 C9 114.5(7) . . ? C11 C10 C9 119.3(7) . . ? C10 C11 C12 121.6(8) . . ? C10 C11 H11A 119.2 . . ? C12 C11 H11A 119.2 . . ? C11 C12 C13 119.4(8) . . ? C11 C12 H12A 120.3 . . ? C13 C12 H12A 120.3 . . ? C12 C13 N1 130.0(7) . . ? C12 C13 C8 118.3(7) . . ? N1 C13 C8 111.6(7) . . ? C15 C14 C3 108.1(5) . . ? C15 C14 H14A 110.1 . . ? C3 C14 H14A 110.1 . . ? C15 C14 H14B 110.1 . . ? C3 C14 H14B 110.1 . . ? H14A C14 H14B 108.4 . . ? C20 C15 C14 106.0(6) . . ? C20 C15 C16 105.2(6) . . ? C14 C15 C16 109.6(6) . . ? C20 C15 H15A 111.9 . . ? C14 C15 H15A 111.9 . . ? C16 C15 H15A 111.9 . . ? C15 C16 C5 107.7(6) . . ? C15 C16 C17 114.0(5) . . ? C5 C16 C17 105.8(5) . . ? C15 C16 H16A 109.7 . . ? C5 C16 H16A 109.7 . . ? C17 C16 H16A 109.7 . . ? O2 C17 C7 106.7(5) . . ? O2 C17 C16 111.4(5) . . ? C7 C17 C16 103.0(5) . . ? O2 C17 H17A 111.8 . . ? C7 C17 H17A 111.8 . . ? C16 C17 H17A 111.8 . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C18 125.2(9) . . ? C20 C19 H19A 117.4 . . ? C18 C19 H19A 117.4 . . ? C19 C20 C15 126.7(8) . . ? C19 C20 C21 122.4(8) . . ? C15 C20 C21 110.5(7) . . ? N4 C21 C20 108.8(6) . . ? N4 C21 H21A 109.9 . . ? C20 C21 H21A 109.9 . . ? N4 C21 H21B 109.9 . . ? C20 C21 H21B 109.9 . . ? H21A C21 H21B 108.3 . . ? N1 C22 H22A 109.5 . . ? N1 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N1 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O1 C23 H23A 109.5 . . ? O1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? O1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O3 C24 O2 122.3(8) . . ? O3 C24 C25 127.4(8) . . ? O2 C24 C25 110.3(8) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? _refine_diff_density_max 0.208 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.050 _shelxl_version_number 2014/6 _shelx_res_file ; TITL pat_1 in P2(1)2(1)2(1) CELL 1.5418 10.6360 11.208 16.725 90.000 90.000 90.000 ZERR 4.00 0.0021 0.012 0.013 0.003 0.003 0.003 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O UNIT 92 112 8 12 SIZE 0.26 0.30 0.54 omit 0 0 4 omit 1 0 1 acta L.S. 4 BOND $H FMAP 2 PLAN 20 WGHT 0.055900 1.492000 EXTI 0.009638 FVAR 0.49600 O1 4 0.242445 -1.211556 -0.396624 11.00000 0.06409 0.06053 = 0.11750 0.00738 -0.01425 0.01245 O2 4 -0.091441 -0.895305 -0.401677 11.00000 0.05006 0.05304 = 0.06510 -0.00530 -0.00941 -0.00657 O3 4 -0.259813 -0.883574 -0.323484 11.00000 0.05573 0.11149 = 0.08560 -0.01309 0.00824 -0.01592 N1 3 0.301898 -0.727196 -0.347372 11.00000 0.04300 0.07192 = 0.06844 0.00074 -0.00147 -0.00411 N4 3 0.093182 -0.537442 -0.410336 11.00000 0.07026 0.04807 = 0.05664 0.00156 0.00714 -0.00079 C2 1 0.169887 -0.704294 -0.326489 11.00000 0.04393 0.06388 = 0.04747 -0.00389 0.00084 0.00474 AFIX 13 H2A 2 0.157524 -0.733754 -0.271884 11.00000 -1.20000 AFIX 0 C3 1 0.120130 -0.576904 -0.328604 11.00000 0.06341 0.05505 = 0.04957 -0.00798 0.00284 -0.00393 AFIX 13 H3A 2 0.183655 -0.523825 -0.305449 11.00000 -1.20000 AFIX 0 C5 1 0.017074 -0.628459 -0.451705 11.00000 0.06566 0.05521 = 0.04909 -0.00237 0.00359 0.00289 AFIX 13 H5A 2 -0.017573 -0.597966 -0.502007 11.00000 -1.20000 AFIX 0 C6 1 0.100511 -0.736319 -0.465431 11.00000 0.05685 0.06066 = 0.04379 -0.00196 0.00830 0.00955 AFIX 23 H6A 2 0.184319 -0.713133 -0.482215 11.00000 -1.20000 H6B 2 0.064648 -0.790122 -0.504719 11.00000 -1.20000 AFIX 0 C7 1 0.101375 -0.791455 -0.382581 11.00000 0.04283 0.05032 = 0.04694 0.00301 -0.00095 0.00656 C8 1 0.187089 -0.898424 -0.377232 11.00000 0.04460 0.06159 = 0.05266 -0.00208 -0.00462 0.00196 C9 1 0.169889 -1.014929 -0.392351 11.00000 0.05611 0.06127 = 0.05625 0.00333 -0.00920 0.00254 AFIX 43 H9A 2 0.092085 -1.042758 -0.409558 11.00000 -1.20000 AFIX 0 C10 1 0.271088 -1.094572 -0.381850 11.00000 0.05044 0.05855 = 0.06523 0.00512 -0.00312 0.00499 C11 1 0.386219 -1.050743 -0.359641 11.00000 0.05532 0.07370 = 0.07396 0.01412 -0.00588 0.01122 AFIX 43 H11A 2 0.453059 -1.103347 -0.353118 11.00000 -1.20000 AFIX 0 C12 1 0.405400 -0.930724 -0.346740 11.00000 0.04137 0.08694 = 0.06228 0.00929 -0.00258 0.00855 AFIX 43 H12A 2 0.484322 -0.902796 -0.331816 11.00000 -1.20000 AFIX 0 C13 1 0.305765 -0.851729 -0.356224 11.00000 0.04168 0.06685 = 0.05574 0.00112 -0.00240 0.00092 C14 1 0.000027 -0.569707 -0.277399 11.00000 0.06979 0.06150 = 0.04982 -0.01418 0.00510 -0.00065 AFIX 23 H14A 2 -0.001199 -0.634152 -0.238696 11.00000 -1.20000 H14B 2 -0.002439 -0.494551 -0.248684 11.00000 -1.20000 AFIX 0 C15 1 -0.112343 -0.579415 -0.332691 11.00000 0.05575 0.06268 = 0.05924 -0.00745 0.00165 -0.00012 AFIX 13 H15A 2 -0.190394 -0.594274 -0.303185 11.00000 -1.20000 AFIX 0 C16 1 -0.087692 -0.675212 -0.395569 11.00000 0.04895 0.05337 = 0.04103 0.00260 -0.00320 -0.00533 AFIX 13 H16A 2 -0.164501 -0.689865 -0.426408 11.00000 -1.20000 AFIX 0 C17 1 -0.037956 -0.794314 -0.360874 11.00000 0.04445 0.05312 = 0.04547 -0.00873 -0.00350 -0.00206 AFIX 13 H17A 2 -0.050709 -0.799142 -0.302934 11.00000 -1.20000 AFIX 0 C18 1 -0.352543 -0.440069 -0.379721 11.00000 0.08397 0.11470 = 0.11859 -0.00811 -0.00160 0.02721 AFIX 137 H18A 2 -0.398784 -0.452362 -0.428322 11.00000 -1.50000 H18B 2 -0.391905 -0.378082 -0.349020 11.00000 -1.50000 H18C 2 -0.351641 -0.512633 -0.349230 11.00000 -1.50000 AFIX 0 C19 1 -0.220556 -0.404434 -0.399341 11.00000 0.08774 0.06657 = 0.08967 -0.00640 -0.00468 0.01793 AFIX 43 H19A 2 -0.209378 -0.334764 -0.428695 11.00000 -1.20000 AFIX 0 C20 1 -0.117146 -0.464854 -0.378011 11.00000 0.06771 0.05664 = 0.07085 -0.00812 -0.00179 0.00994 C21 1 0.013674 -0.429152 -0.405896 11.00000 0.08414 0.05300 = 0.09094 0.00407 0.00427 -0.00117 AFIX 23 H21A 2 0.008787 -0.391619 -0.458063 11.00000 -1.20000 H21B 2 0.050092 -0.372470 -0.368688 11.00000 -1.20000 AFIX 0 C22 1 0.396337 -0.673751 -0.294246 11.00000 0.05617 0.09606 = 0.11306 -0.01809 -0.02496 -0.01692 AFIX 137 H22A 2 0.385930 -0.588675 -0.293573 11.00000 -1.50000 H22B 2 0.478999 -0.693053 -0.313324 11.00000 -1.50000 H22C 2 0.385810 -0.704591 -0.241117 11.00000 -1.50000 AFIX 0 C23 1 0.337496 -1.296029 -0.381290 11.00000 0.08029 0.07032 = 0.13212 0.01365 -0.02006 0.02355 AFIX 137 H23A 2 0.307252 -1.374385 -0.394232 11.00000 -1.50000 H23B 2 0.360142 -1.293114 -0.325761 11.00000 -1.50000 H23C 2 0.409873 -1.278157 -0.413426 11.00000 -1.50000 AFIX 0 C24 1 -0.205760 -0.932524 -0.375261 11.00000 0.05456 0.07513 = 0.06330 0.01249 -0.00764 -0.01173 C25 1 -0.245281 -1.041304 -0.418682 11.00000 0.07936 0.06377 = 0.10408 0.00252 -0.01900 -0.01586 AFIX 137 H25A 2 -0.179977 -1.100230 -0.415419 11.00000 -1.50000 H25B 2 -0.260703 -1.021984 -0.473735 11.00000 -1.50000 H25C 2 -0.320797 -1.072256 -0.395056 11.00000 -1.50000 AFIX 0 HKLF 4 REM pat_1 in P2(1)2(1)2(1) REM R1 = 0.0608 for 1202 Fo > 4sig(Fo) and 0.1013 for all 1650 data REM 258 parameters refined using 0 restraints END WGHT 0.0558 1.4972 REM Highest difference peak 0.208, deepest hole -0.212, 1-sigma level 0.050 Q1 1 0.2479 -0.7100 -0.4132 11.00000 0.05 0.21 Q2 1 -0.1570 -1.0795 -0.3375 11.00000 0.05 0.19 Q3 1 -0.1500 -0.9160 -0.3924 11.00000 0.05 0.19 Q4 1 0.1860 -0.6351 -0.4355 11.00000 0.05 0.18 Q5 1 -0.1695 -0.9056 -0.4638 11.00000 0.05 0.18 Q6 1 0.0505 -1.0929 -0.3783 11.00000 0.05 0.17 Q7 1 0.4003 -0.6425 -0.3822 11.00000 0.05 0.17 Q8 1 -0.0111 -0.3615 -0.4744 11.00000 0.05 0.17 Q9 1 -0.1596 -0.7236 -0.3257 11.00000 0.05 0.16 Q10 1 0.2423 -0.8766 -0.3676 11.00000 0.05 0.16 Q11 1 0.3195 -0.7732 -0.4265 11.00000 0.05 0.16 Q12 1 -0.2029 -0.7975 -0.3822 11.00000 0.05 0.16 Q13 1 -0.0499 -0.6596 -0.4219 11.00000 0.05 0.15 Q14 1 0.4957 -0.6088 -0.3883 11.00000 0.05 0.15 Q15 1 -0.5004 -0.3869 -0.3634 11.00000 0.05 0.15 Q16 1 0.2960 -0.9507 -0.4138 11.00000 0.05 0.15 Q17 1 -0.1799 -0.4369 -0.3148 11.00000 0.05 0.15 Q18 1 0.1263 -0.7462 -0.4134 11.00000 0.05 0.15 Q19 1 0.0051 -1.0010 -0.3965 11.00000 0.05 0.15 Q20 1 0.2186 -0.6123 -0.3952 11.00000 0.05 0.15 ; _shelx_res_checksum 20373 _shelx_hkl_file ; 1 0 0 1.38 0.41 0 2 0 0 909.67 4.76 0 3 0 0 -0.62 0.74 0 4 0 0 173.35 2.99 0 5 0 0 0.07 0.88 0 6 0 0 266.71 4.87 0 7 0 0 1.60 1.11 0 8 0 0 91.50 3.82 0 9 0 0 -1.56 1.55 0 11 0 0 2.15 1.52 0 0 1 0 0.49 0.40 0 1 1 0 231.91 1.94 0 2 1 0 1.11 0.72 0 3 1 0 40.89 1.49 0 4 1 0 183.88 3.21 0 5 1 0 383.51 5.17 0 6 1 0 70.26 2.64 0 7 1 0 -0.11 1.15 0 8 1 0 17.09 2.04 0 9 1 0 8.18 1.98 0 10 1 0 -0.13 1.76 0 11 1 0 1.73 1.39 0 0 2 0 406.43 3.07 0 1 2 0 127.47 1.86 0 2 2 0 30.36 1.23 0 3 2 0 16.63 1.18 0 4 2 0 28.55 1.53 0 5 2 0 1.72 1.01 0 6 2 0 -0.58 1.09 0 7 2 0 96.83 3.63 0 9 2 0 0.92 1.80 0 10 2 0 4.23 1.69 0 11 2 0 -0.73 1.42 0 0 3 0 -0.66 0.78 0 1 3 0 56.54 1.59 0 2 3 0 278.75 3.46 0 3 3 0 412.35 4.61 0 4 3 0 140.02 3.10 0 5 3 0 173.90 3.88 0 6 3 0 221.05 4.88 0 7 3 0 31.40 2.44 0 8 3 0 -0.52 1.63 0 9 3 0 18.55 2.53 0 10 3 0 23.46 4.36 0 11 3 0 0.74 1.43 0 0 4 0 67.11 1.97 0 1 4 0 110.45 2.45 0 2 4 0 5.91 1.00 0 3 4 0 188.91 3.52 0 4 4 0 270.50 4.60 0 5 4 0 234.77 4.75 0 6 4 0 3.15 1.35 0 7 4 0 20.74 2.05 0 8 4 0 -1.42 1.73 0 9 4 0 3.68 1.82 0 10 4 0 8.49 1.94 0 11 4 0 -2.25 1.31 0 0 5 0 -0.63 0.86 0 1 5 0 42.09 1.87 0 2 5 0 221.85 4.00 0 3 5 0 13.10 1.45 0 4 5 0 142.41 3.70 0 5 5 0 36.71 2.38 0 6 5 0 168.39 4.80 0 9 5 0 2.29 1.70 0 10 5 0 0.81 1.52 0 0 6 0 980.43 9.23 0 1 6 0 0.58 1.00 0 2 6 0 10.72 1.38 0 3 6 0 167.83 4.14 0 4 6 0 14.81 1.65 0 5 6 0 31.54 2.44 0 6 6 0 12.67 1.96 0 7 6 0 1.85 1.57 0 8 6 0 21.25 2.47 0 9 6 0 2.54 2.24 0 10 6 0 -15.07 2.48 0 0 7 0 -1.94 1.18 0 1 7 0 4.61 1.34 0 2 7 0 6.22 1.31 0 3 7 0 1.77 1.28 0 4 7 0 21.20 2.11 0 5 7 0 41.23 2.81 0 6 7 0 35.69 2.81 0 8 7 0 3.92 1.67 0 9 7 0 -3.96 1.94 0 0 8 0 206.66 5.45 0 1 8 0 33.78 2.57 0 2 8 0 12.77 2.13 0 3 8 0 -0.34 1.37 0 4 8 0 23.61 2.43 0 5 8 0 32.25 2.72 0 6 8 0 5.33 1.72 0 8 8 0 -2.44 2.12 0 9 8 0 -0.57 1.10 0 0 9 0 -0.17 1.50 0 1 9 0 0.54 1.51 0 2 9 0 11.49 1.86 0 3 9 0 72.58 3.78 0 4 9 0 122.75 4.81 0 5 9 0 0.49 1.47 0 6 9 0 4.53 1.64 0 7 9 0 1.35 1.35 0 8 9 0 -5.65 1.49 0 0 10 0 40.91 3.18 0 1 10 0 1.59 1.83 0 2 10 0 8.03 2.15 0 3 10 0 1.46 1.70 0 4 10 0 3.38 1.64 0 5 10 0 22.49 2.44 0 6 10 0 -2.31 1.31 0 7 10 0 -0.85 1.12 0 0 11 0 4.21 1.65 0 1 11 0 12.33 2.21 0 2 11 0 12.66 2.10 0 3 11 0 0.90 1.73 0 4 11 0 5.71 1.74 0 5 11 0 4.19 1.45 0 0 12 0 5.48 1.75 0 1 12 0 6.59 1.75 0 2 12 0 -2.50 1.24 0 3 12 0 1.84 1.23 0 0 0 1 0.66 0.30 0 1 0 1 1629.84 8.52 0 2 0 1 112.64 1.78 0 3 0 1 144.38 2.37 0 4 0 1 8.08 0.99 0 5 0 1 0.98 0.88 0 6 0 1 34.28 2.01 0 7 0 1 16.94 1.80 0 8 0 1 98.16 3.99 0 9 0 1 -0.62 1.43 0 10 0 1 2.53 1.77 0 11 0 1 5.82 1.93 0 0 1 1 1587.36 5.67 0 1 1 1 810.36 3.98 0 2 1 1 814.17 4.91 0 3 1 1 302.60 3.53 0 4 1 1 426.75 4.88 0 5 1 1 422.57 5.55 0 6 1 1 12.83 1.53 0 7 1 1 28.33 2.21 0 8 1 1 42.46 2.81 0 9 1 1 133.81 5.05 0 11 1 1 15.86 2.24 0 0 2 1 17.78 0.94 0 1 2 1 730.58 4.49 0 2 2 1 248.69 2.94 0 3 2 1 93.01 2.14 0 4 2 1 129.86 2.87 0 5 2 1 196.55 4.00 0 6 2 1 42.97 2.37 0 7 2 1 52.86 2.90 0 9 2 1 19.95 2.53 0 10 2 1 8.80 2.21 0 11 2 1 0.94 1.57 0 0 3 1 67.05 1.71 0 1 3 1 84.99 1.89 0 2 3 1 190.43 2.92 0 3 3 1 28.90 1.47 0 4 3 1 16.80 1.36 0 5 3 1 211.73 4.31 0 6 3 1 42.32 2.42 0 7 3 1 10.84 1.71 0 9 3 1 11.99 2.45 0 10 3 1 9.47 2.01 0 11 3 1 -0.87 1.47 0 0 4 1 18.84 1.27 0 1 4 1 159.46 2.91 0 2 4 1 459.19 5.04 0 3 4 1 312.79 4.53 0 4 4 1 16.52 1.39 0 5 4 1 79.78 2.94 0 6 4 1 23.64 1.95 0 7 4 1 29.71 2.48 0 9 4 1 16.71 2.43 0 10 4 1 3.23 1.80 0 11 4 1 -2.68 1.33 0 0 5 1 138.82 3.13 0 1 5 1 128.25 3.00 0 2 5 1 232.33 4.14 0 3 5 1 42.36 2.04 0 4 5 1 75.91 2.87 0 5 5 1 93.23 3.36 0 6 5 1 20.66 2.11 0 7 5 1 22.26 2.45 0 9 5 1 8.40 2.04 0 10 5 1 2.26 1.86 0 0 6 1 315.88 5.28 0 1 6 1 136.05 3.54 0 2 6 1 238.45 4.71 0 3 6 1 0.70 1.15 0 4 6 1 20.23 1.84 0 5 6 1 20.70 2.03 0 6 6 1 25.91 2.34 0 7 6 1 6.81 1.97 0 8 6 1 4.31 1.89 0 9 6 1 5.10 2.91 0 10 6 1 -1.25 1.54 0 0 7 1 95.11 3.41 0 1 7 1 14.95 1.77 0 2 7 1 17.27 1.86 0 3 7 1 4.66 1.49 0 4 7 1 7.52 1.63 0 5 7 1 40.21 2.80 0 6 7 1 -2.98 1.48 0 8 7 1 6.55 1.77 0 9 7 1 0.19 1.57 0 0 8 1 6.46 1.66 0 1 8 1 58.60 3.10 0 2 8 1 44.19 2.82 0 3 8 1 96.50 3.97 0 4 8 1 1.79 1.56 0 6 8 1 9.26 2.17 0 7 8 1 1.62 1.52 0 8 8 1 1.62 1.57 0 9 8 1 -4.94 1.26 0 0 9 1 6.35 1.52 0 1 9 1 49.57 3.29 0 2 9 1 12.95 1.90 0 3 9 1 2.31 1.70 0 4 9 1 67.47 3.61 0 5 9 1 25.35 2.51 0 6 9 1 10.02 1.73 0 7 9 1 -0.82 1.37 0 8 9 1 -0.90 1.25 0 0 10 1 9.87 1.94 0 1 10 1 26.15 2.56 0 2 10 1 7.97 2.12 0 3 10 1 31.29 2.81 0 4 10 1 18.89 2.50 0 5 10 1 1.31 1.57 0 6 10 1 -0.42 1.44 0 7 10 1 2.16 1.16 0 0 11 1 -0.92 1.65 0 1 11 1 10.85 2.00 0 2 11 1 18.92 2.45 0 3 11 1 -1.12 1.58 0 4 11 1 0.35 1.34 0 5 11 1 -2.24 1.43 0 0 12 1 1.00 1.39 0 1 12 1 0.06 1.34 0 2 12 1 1.58 1.38 0 3 12 1 0.99 1.17 0 0 0 2 54.39 1.04 0 1 0 2 1051.54 4.82 0 2 0 2 5.16 0.86 0 3 0 2 34.49 1.40 0 4 0 2 21.61 1.35 0 5 0 2 187.48 3.71 0 6 0 2 46.30 2.30 0 7 0 2 55.58 2.76 0 8 0 2 7.39 1.60 0 9 0 2 43.50 3.17 0 10 0 2 -2.85 1.71 0 11 0 2 4.62 1.81 0 0 1 2 68.73 1.28 0 1 1 2 1571.65 6.56 0 2 1 2 1627.37 7.65 0 3 1 2 186.37 2.92 0 4 1 2 420.96 4.92 0 5 1 2 356.34 5.25 0 6 1 2 103.16 3.27 0 7 1 2 20.87 2.05 0 8 1 2 50.28 3.00 0 9 1 2 9.35 2.05 0 10 1 2 9.73 2.03 0 11 1 2 -0.19 1.67 0 0 2 2 1.24 0.76 0 1 2 2 1421.11 6.81 0 2 2 2 170.37 2.61 0 3 2 2 547.04 5.16 0 4 2 2 8.29 1.12 0 5 2 2 25.32 1.76 0 6 2 2 19.28 1.75 0 7 2 2 28.96 2.23 0 8 2 2 24.21 2.43 0 9 2 2 3.42 1.85 0 10 2 2 15.02 2.03 0 11 2 2 0.95 1.28 0 0 3 2 9.10 0.99 0 1 3 2 301.29 3.53 0 2 3 2 36.63 1.52 0 3 3 2 316.07 4.24 0 4 3 2 77.18 2.47 0 5 3 2 15.20 1.55 0 6 3 2 88.58 3.39 0 7 3 2 49.38 3.03 0 9 3 2 24.52 2.76 0 10 3 2 2.30 1.57 0 11 3 2 -0.68 1.26 0 0 4 2 61.61 1.92 0 1 4 2 747.12 6.33 0 2 4 2 160.36 3.15 0 3 4 2 29.50 1.60 0 4 4 2 211.37 4.21 0 5 4 2 3.60 1.26 0 6 4 2 101.13 3.64 0 10 4 2 5.42 1.81 0 11 4 2 -7.83 1.58 0 0 5 2 145.51 3.25 0 1 5 2 60.30 2.20 0 2 5 2 131.00 3.19 0 3 5 2 173.00 3.85 0 4 5 2 111.06 3.42 0 5 5 2 21.13 1.90 0 6 5 2 8.83 1.65 0 7 5 2 8.14 1.86 0 9 5 2 16.94 2.15 0 10 5 2 -0.12 2.52 0 0 6 2 2.09 1.21 0 1 6 2 7.06 1.36 0 2 6 2 30.73 1.96 0 3 6 2 40.44 2.30 0 4 6 2 18.43 1.91 0 5 6 2 23.91 2.20 0 6 6 2 14.69 1.96 0 8 6 2 4.15 2.17 0 9 6 2 1.87 1.57 0 10 6 2 -0.72 1.36 0 0 7 2 9.65 1.55 0 1 7 2 3.46 1.40 0 2 7 2 12.32 1.65 0 3 7 2 9.31 1.54 0 4 7 2 29.40 2.33 0 5 7 2 1.34 1.54 0 7 7 2 8.52 2.00 0 8 7 2 0.74 1.59 0 9 7 2 2.27 1.61 0 0 8 2 34.53 2.57 0 1 8 2 21.10 2.25 0 2 8 2 35.65 2.55 0 3 8 2 10.11 1.86 0 4 8 2 33.13 2.68 0 5 8 2 8.78 1.90 0 6 8 2 3.47 1.72 0 8 8 2 -1.85 1.58 0 9 8 2 -0.61 1.29 0 0 9 2 80.73 3.97 0 1 9 2 38.56 2.99 0 2 9 2 15.18 2.23 0 3 9 2 113.12 4.66 0 4 9 2 4.70 1.75 0 5 9 2 6.64 1.84 0 6 9 2 20.04 2.37 0 7 9 2 4.01 1.51 0 8 9 2 -3.35 1.33 0 0 10 2 1.01 1.80 0 1 10 2 33.93 2.93 0 2 10 2 25.65 2.65 0 3 10 2 33.31 2.74 0 4 10 2 3.23 1.72 0 5 10 2 3.56 1.53 0 6 10 2 0.25 1.35 0 7 10 2 -2.67 1.23 0 0 11 2 -0.88 1.55 0 1 11 2 15.70 2.34 0 2 11 2 0.39 1.60 0 3 11 2 2.04 1.72 0 4 11 2 0.87 1.49 0 5 11 2 -1.10 1.24 0 0 12 2 3.57 1.52 0 1 12 2 3.92 1.48 0 2 12 2 2.62 1.40 0 3 12 2 1.13 1.25 0 0 0 3 1.14 0.70 0 1 0 3 1918.50 7.80 0 2 0 3 1185.73 6.58 0 3 0 3 25.90 1.32 0 4 0 3 226.69 3.69 0 5 0 3 239.46 4.30 0 6 0 3 21.84 1.90 0 7 0 3 140.15 4.30 0 8 0 3 122.40 4.46 0 9 0 3 32.37 2.83 0 10 0 3 9.22 2.01 0 0 1 3 1557.12 6.85 0 1 1 3 334.61 3.17 0 2 1 3 271.29 3.21 0 3 1 3 57.33 1.80 0 4 1 3 272.44 4.17 0 5 1 3 205.45 4.10 0 6 1 3 0.89 1.15 0 7 1 3 11.66 1.69 0 8 1 3 63.35 3.41 0 9 1 3 68.83 3.96 0 11 1 3 4.87 1.79 0 0 2 3 804.36 5.33 0 1 2 3 421.01 3.89 0 2 2 3 114.29 2.31 0 3 2 3 247.09 3.65 0 4 2 3 109.84 2.86 0 5 2 3 128.93 3.41 0 6 2 3 147.36 4.13 0 7 2 3 53.40 2.99 0 11 2 3 0.73 1.44 0 0 3 3 225.61 3.22 0 1 3 3 596.00 5.22 0 2 3 3 69.95 2.04 0 3 3 3 240.41 3.89 0 4 3 3 33.98 1.83 0 5 3 3 93.24 3.08 0 6 3 3 100.18 3.53 0 7 3 3 6.09 1.67 0 10 3 3 10.39 2.20 0 11 3 3 -5.37 1.86 0 0 4 3 122.19 2.75 0 1 4 3 112.64 2.65 0 2 4 3 17.80 1.34 0 3 4 3 16.91 1.44 0 4 4 3 81.77 2.77 0 5 4 3 30.82 2.13 0 6 4 3 4.92 1.47 0 7 4 3 35.58 2.64 0 8 4 3 -1.30 1.62 0 9 4 3 -4.73 1.47 0 10 4 3 3.34 1.82 0 11 4 3 -1.89 1.18 0 0 5 3 7.39 1.13 0 1 5 3 218.45 4.08 0 2 5 3 302.28 4.89 0 3 5 3 159.17 3.78 0 4 5 3 17.41 1.61 0 5 5 3 3.39 1.57 0 6 5 3 11.57 1.91 0 8 5 3 11.93 2.26 0 9 5 3 24.26 2.83 0 10 5 3 1.41 1.49 0 0 6 3 51.12 2.42 0 1 6 3 109.14 3.27 0 2 6 3 171.69 4.18 0 3 6 3 1.81 1.19 0 4 6 3 -3.03 1.09 0 5 6 3 21.73 2.07 0 6 6 3 78.95 3.95 0 8 6 3 8.43 2.22 0 9 6 3 0.82 1.41 0 10 6 3 0.26 1.27 0 0 7 3 7.12 1.52 0 1 7 3 9.85 1.64 0 2 7 3 40.72 2.49 0 3 7 3 17.21 1.94 0 4 7 3 3.76 1.55 0 5 7 3 47.34 3.11 0 6 7 3 -1.11 1.66 0 8 7 3 2.82 1.63 0 9 7 3 -2.39 1.43 0 0 8 3 119.71 4.37 0 1 8 3 10.58 1.76 0 2 8 3 37.46 2.73 0 3 8 3 62.97 3.44 0 4 8 3 12.00 2.22 0 5 8 3 31.60 2.72 0 6 8 3 1.13 1.54 0 7 8 3 16.18 2.59 0 8 8 3 6.21 1.80 0 9 8 3 3.29 1.27 0 0 9 3 70.07 3.81 0 1 9 3 100.59 4.40 0 2 9 3 50.59 3.11 0 3 9 3 6.48 2.14 0 4 9 3 91.14 4.21 0 5 9 3 14.14 2.22 0 6 9 3 0.96 1.57 0 7 9 3 1.76 1.58 0 8 9 3 -2.42 1.22 0 0 10 3 34.33 3.16 0 1 10 3 7.63 1.88 0 2 10 3 11.01 2.21 0 3 10 3 3.29 1.71 0 5 10 3 -0.87 1.42 0 6 10 3 3.84 1.48 0 0 11 3 1.21 1.76 0 1 11 3 3.01 1.53 0 2 11 3 6.64 1.63 0 3 11 3 -0.48 1.53 0 4 11 3 -0.12 1.30 0 5 11 3 -1.60 1.12 0 0 12 3 -1.20 1.37 0 1 12 3 3.12 1.44 0 2 12 3 -2.22 1.25 0 3 12 3 2.06 1.32 0 0 0 4 9999.00 47.46 0 1 0 4 207.16 2.74 0 2 0 4 1746.45 8.85 0 3 0 4 31.83 1.51 0 4 0 4 226.84 3.89 0 5 0 4 184.58 3.99 0 6 0 4 155.83 4.09 0 7 0 4 0.93 1.50 0 8 0 4 12.15 2.05 0 9 0 4 65.35 3.74 0 11 0 4 4.30 1.73 0 0 1 4 2.15 0.90 0 1 1 4 943.94 5.97 0 2 1 4 125.37 2.46 0 3 1 4 29.99 1.50 0 4 1 4 184.46 3.57 0 5 1 4 169.62 3.87 0 6 1 4 94.24 3.37 0 7 1 4 57.72 3.06 0 8 1 4 2.51 1.60 0 9 1 4 17.85 2.52 0 10 1 4 1.87 1.66 0 11 1 4 2.85 1.82 0 0 2 4 402.50 4.12 0 1 2 4 167.58 2.77 0 2 2 4 60.38 1.89 0 3 2 4 116.57 2.71 0 4 2 4 439.92 5.70 0 5 2 4 199.84 4.32 0 6 2 4 19.55 1.83 0 7 2 4 81.29 3.57 0 8 2 4 39.48 2.93 0 10 2 4 5.55 2.02 0 11 2 4 0.82 1.40 0 0 3 4 32.95 1.54 0 1 3 4 52.76 1.82 0 2 3 4 15.15 1.23 0 3 3 4 44.74 1.98 0 4 3 4 223.80 4.33 0 5 3 4 90.48 3.15 0 6 3 4 57.36 2.96 0 7 3 4 46.53 3.00 0 8 3 4 6.12 1.79 0 10 3 4 2.49 2.21 0 11 3 4 -0.28 1.34 0 0 4 4 4.43 1.03 0 1 4 4 55.97 2.10 0 2 4 4 91.11 2.65 0 3 4 4 306.60 4.93 0 4 4 4 5.64 1.21 0 5 4 4 130.81 3.93 0 6 4 4 27.67 2.31 0 7 4 4 25.06 2.37 0 8 4 4 11.04 2.21 0 9 4 4 23.65 2.71 0 10 4 4 8.70 2.27 0 11 4 4 -2.67 1.26 0 0 5 4 53.55 2.30 0 1 5 4 105.06 3.02 0 2 5 4 193.73 4.16 0 3 5 4 87.67 3.00 0 4 5 4 264.91 5.44 0 5 5 4 25.49 2.14 0 6 5 4 42.58 2.75 0 7 5 4 109.14 4.51 0 8 5 4 4.95 1.78 0 9 5 4 7.12 2.09 0 10 5 4 -2.45 1.52 0 0 6 4 172.10 4.20 0 1 6 4 0.32 1.10 0 2 6 4 57.56 2.61 0 3 6 4 18.96 1.83 0 4 6 4 5.89 1.44 0 5 6 4 6.38 1.62 0 6 6 4 13.67 2.19 0 7 6 4 3.86 1.73 0 8 6 4 3.89 1.75 0 9 6 4 5.70 1.75 0 10 6 4 -3.15 1.43 0 0 7 4 106.40 3.79 0 1 7 4 6.45 1.49 0 2 7 4 52.31 2.86 0 3 7 4 1.31 1.40 0 4 7 4 49.74 3.08 0 5 7 4 19.06 2.15 0 6 7 4 50.71 3.21 0 8 7 4 1.11 1.63 0 9 7 4 -0.52 1.41 0 0 8 4 116.85 4.31 0 1 8 4 89.77 3.90 0 2 8 4 12.45 1.79 0 3 8 4 6.39 1.77 0 4 8 4 12.92 2.15 0 5 8 4 9.15 2.04 0 6 8 4 11.34 2.05 0 7 8 4 20.03 2.52 0 8 8 4 3.33 1.99 0 0 9 4 3.88 1.83 0 1 9 4 39.34 2.98 0 2 9 4 -1.75 1.63 0 3 9 4 41.66 3.34 0 5 9 4 4.91 1.76 0 6 9 4 -1.99 1.53 0 7 9 4 1.25 1.44 0 0 10 4 33.82 3.01 0 1 10 4 4.13 2.02 0 2 10 4 17.10 2.36 0 3 10 4 11.81 2.26 0 4 10 4 7.07 1.67 0 6 10 4 5.34 1.44 0 0 11 4 9.46 1.88 0 1 11 4 6.40 1.77 0 2 11 4 19.98 2.36 0 3 11 4 12.41 1.95 0 4 11 4 13.13 1.89 0 5 11 4 -3.81 1.12 0 0 12 4 6.89 1.63 0 1 12 4 -1.22 1.35 0 2 12 4 1.55 1.27 0 0 0 5 -2.12 0.87 0 1 0 5 302.41 3.67 0 2 0 5 58.46 1.91 0 3 0 5 6.69 1.11 0 4 0 5 21.94 1.59 0 5 0 5 125.15 3.43 0 6 0 5 20.12 1.99 0 7 0 5 7.95 1.72 0 8 0 5 29.70 2.58 0 9 0 5 27.73 2.73 0 10 0 5 2.08 1.75 0 11 0 5 9.40 1.78 0 0 1 5 1093.00 7.08 0 1 1 5 49.68 1.71 0 2 1 5 464.24 4.91 0 3 1 5 232.91 3.79 0 4 1 5 167.90 3.58 0 5 1 5 169.43 4.05 0 6 1 5 8.12 1.48 0 7 1 5 37.93 2.71 0 8 1 5 62.34 3.50 0 10 1 5 19.74 2.50 0 11 1 5 5.77 1.72 0 0 2 5 738.36 6.07 0 1 2 5 53.64 1.81 0 2 2 5 129.60 2.80 0 3 2 5 238.52 4.03 0 4 2 5 145.07 3.52 0 5 2 5 40.56 2.24 0 6 2 5 11.03 1.67 0 7 2 5 18.95 2.13 0 8 2 5 60.43 3.42 0 9 2 5 1.26 1.77 0 10 2 5 27.11 2.91 0 11 2 5 -0.97 1.34 0 0 3 5 267.50 4.05 0 1 3 5 82.38 2.33 0 2 3 5 5.66 1.08 0 3 3 5 231.13 4.18 0 4 3 5 82.46 2.82 0 5 3 5 36.30 2.23 0 6 3 5 3.99 1.51 0 7 3 5 0.60 1.60 0 8 3 5 113.92 4.69 0 9 3 5 3.74 1.69 0 10 3 5 -27.62 2.60 0 11 3 5 -0.91 1.26 0 0 4 5 -0.64 0.89 0 1 4 5 453.42 5.74 0 2 4 5 138.74 3.38 0 3 4 5 630.04 7.41 0 4 4 5 56.41 2.60 0 5 4 5 121.72 3.87 0 6 4 5 3.94 1.78 0 7 4 5 17.41 2.31 0 10 4 5 0.48 1.55 0 0 5 5 347.19 5.55 0 1 5 5 70.65 2.66 0 2 5 5 27.63 1.84 0 3 5 5 9.39 1.39 0 4 5 5 5.12 1.37 0 5 5 5 116.59 4.14 0 6 5 5 16.22 2.02 0 7 5 5 9.85 2.01 0 9 5 5 3.00 1.94 0 10 5 5 1.83 1.32 0 0 6 5 -1.45 1.12 0 1 6 5 26.53 2.02 0 2 6 5 58.56 2.80 0 3 6 5 29.74 2.25 0 4 6 5 22.67 2.07 0 5 6 5 3.58 1.52 0 6 6 5 22.71 2.42 0 7 6 5 1.64 1.58 0 8 6 5 8.78 2.17 0 9 6 5 7.76 1.83 0 0 7 5 2.25 1.33 0 1 7 5 47.46 2.77 0 2 7 5 -0.80 1.29 0 3 7 5 27.63 2.33 0 4 7 5 24.88 2.46 0 5 7 5 7.25 1.82 0 6 7 5 17.51 2.45 0 7 7 5 0.97 1.87 0 8 7 5 2.13 1.76 0 9 7 5 -5.55 1.56 0 0 8 5 5.75 1.70 0 1 8 5 19.29 2.31 0 2 8 5 19.42 2.43 0 3 8 5 36.74 2.82 0 4 8 5 25.24 2.47 0 5 8 5 63.88 3.72 0 6 8 5 3.06 1.67 0 7 8 5 10.74 1.97 0 8 8 5 5.53 1.48 0 0 9 5 11.05 2.21 0 1 9 5 61.58 3.73 0 2 9 5 29.26 2.77 0 3 9 5 14.83 2.29 0 4 9 5 16.02 2.32 0 5 9 5 22.65 2.41 0 6 9 5 -3.12 1.39 0 7 9 5 0.23 1.41 0 0 10 5 6.57 2.14 0 1 10 5 29.81 2.77 0 2 10 5 3.95 1.74 0 3 10 5 15.59 2.38 0 4 10 5 2.87 1.69 0 5 10 5 -7.03 1.23 0 6 10 5 -0.24 1.37 0 0 11 5 1.02 1.61 0 1 11 5 2.00 1.51 0 2 11 5 37.19 2.75 0 3 11 5 1.84 1.41 0 4 11 5 0.96 1.38 0 0 12 5 1.58 1.30 0 1 12 5 1.56 1.33 0 0 0 6 33.19 1.61 0 1 0 6 177.56 3.15 0 2 0 6 66.89 2.15 0 3 0 6 592.18 6.33 0 4 0 6 98.22 2.96 0 5 0 6 2.03 1.13 0 6 0 6 26.41 2.17 0 7 0 6 6.45 1.69 0 8 0 6 8.01 1.92 0 9 0 6 2.57 2.06 0 10 0 6 2.14 1.68 0 11 0 6 0.75 1.56 0 0 1 6 805.07 6.67 0 1 1 6 63.43 2.00 0 2 1 6 6.01 1.03 0 3 1 6 431.09 5.49 0 4 1 6 33.32 1.88 0 5 1 6 80.26 3.03 0 6 1 6 45.82 2.61 0 7 1 6 25.19 2.31 0 8 1 6 5.35 1.93 0 9 1 6 12.27 2.35 0 11 1 6 -0.53 1.37 0 0 2 6 299.34 4.27 0 1 2 6 118.44 2.75 0 2 2 6 4.24 1.07 0 3 2 6 265.29 4.52 0 4 2 6 61.12 2.51 0 5 2 6 15.15 1.74 0 6 2 6 51.24 2.89 0 7 2 6 1.96 1.70 0 8 2 6 49.91 3.31 0 9 2 6 12.94 2.15 0 10 2 6 0.70 1.52 0 11 2 6 -2.57 1.25 0 0 3 6 254.76 4.20 0 1 3 6 260.26 4.24 0 2 3 6 15.43 1.46 0 3 3 6 355.36 5.45 0 4 3 6 -0.82 1.12 0 5 3 6 66.56 2.98 0 6 3 6 9.20 1.84 0 7 3 6 85.01 4.10 0 8 3 6 19.01 2.43 0 9 3 6 2.77 1.82 0 10 3 6 0.57 1.71 0 0 4 6 9.39 1.34 0 1 4 6 118.98 3.19 0 2 4 6 67.90 2.57 0 3 4 6 30.76 2.00 0 4 4 6 23.94 1.87 0 5 4 6 15.46 1.79 0 6 4 6 18.00 2.12 0 7 4 6 2.18 1.66 0 9 4 6 10.08 1.98 0 10 4 6 -0.08 2.02 0 0 5 6 18.27 1.72 0 1 5 6 80.95 2.98 0 2 5 6 12.57 1.57 0 3 5 6 102.35 3.49 0 4 5 6 24.13 2.03 0 5 5 6 27.34 2.46 0 6 5 6 8.39 1.80 0 7 5 6 7.09 1.98 0 9 5 6 12.71 2.07 0 10 5 6 -4.75 1.79 0 0 6 6 22.25 1.91 0 1 6 6 31.44 2.23 0 2 6 6 -1.82 1.21 0 3 6 6 9.66 1.63 0 4 6 6 81.58 3.58 0 5 6 6 3.51 1.79 0 7 6 6 26.51 2.81 0 8 6 6 19.95 2.25 0 9 6 6 1.18 1.50 0 0 7 6 57.36 3.18 0 1 7 6 41.46 2.79 0 2 7 6 4.03 1.56 0 3 7 6 22.58 2.35 0 4 7 6 29.43 2.59 0 5 7 6 14.33 2.16 0 6 7 6 40.82 3.10 0 7 7 6 5.10 1.71 0 8 7 6 5.38 1.79 0 9 7 6 -0.38 1.22 0 0 8 6 -1.11 1.60 0 1 8 6 67.96 3.73 0 2 8 6 23.46 2.49 0 3 8 6 14.07 2.35 0 4 8 6 52.76 3.28 0 6 8 6 2.09 1.45 0 7 8 6 2.30 1.72 0 8 8 6 -1.70 1.22 0 0 9 6 30.52 2.83 0 1 9 6 71.54 3.99 0 2 9 6 7.94 1.84 0 3 9 6 43.80 3.20 0 4 9 6 -0.97 1.49 0 5 9 6 1.08 1.41 0 6 9 6 5.38 1.58 0 7 9 6 3.31 1.31 0 0 10 6 -0.31 1.59 0 1 10 6 20.72 2.54 0 2 10 6 -2.77 1.69 0 3 10 6 6.55 1.59 0 4 10 6 -0.37 1.46 0 5 10 6 2.76 1.38 0 6 10 6 -0.37 1.22 0 0 11 6 -1.54 1.34 0 1 11 6 12.08 1.95 0 2 11 6 3.10 1.58 0 3 11 6 6.53 1.42 0 4 11 6 1.39 1.34 0 0 0 7 0.79 0.94 0 1 0 7 274.16 4.22 0 2 0 7 121.76 3.02 0 3 0 7 2.17 0.99 0 4 0 7 -0.74 1.05 0 5 0 7 3.24 1.24 0 6 0 7 40.31 2.53 0 7 0 7 137.59 4.74 0 8 0 7 1.30 1.67 0 9 0 7 17.82 2.37 0 10 0 7 5.71 1.67 0 11 0 7 -4.73 2.33 0 0 1 7 174.67 3.47 0 1 1 7 222.79 3.88 0 2 1 7 116.38 3.04 0 3 1 7 120.08 3.16 0 4 1 7 75.18 2.86 0 5 1 7 218.72 5.00 0 6 1 7 5.25 1.48 0 7 1 7 8.97 1.71 0 8 1 7 47.73 3.32 0 9 1 7 14.73 2.31 0 10 1 7 6.76 1.76 0 11 1 7 0.44 1.17 0 0 2 7 339.98 4.98 0 1 2 7 106.94 2.85 0 2 2 7 151.19 3.48 0 3 2 7 80.90 2.85 0 4 2 7 320.55 5.69 0 5 2 7 15.81 1.78 0 6 2 7 148.40 4.75 0 7 2 7 6.71 1.76 0 8 2 7 45.41 3.32 0 10 2 7 18.83 2.26 0 0 3 7 57.88 2.30 0 1 3 7 228.17 4.31 0 2 3 7 128.91 3.43 0 3 3 7 126.41 3.53 0 4 3 7 5.28 1.30 0 5 3 7 -1.58 1.34 0 6 3 7 -3.54 1.33 0 7 3 7 0.54 1.54 0 8 3 7 3.86 1.71 0 9 3 7 0.70 1.64 0 10 3 7 3.76 1.39 0 0 4 7 36.62 2.14 0 1 4 7 39.45 2.17 0 2 4 7 47.71 2.45 0 3 4 7 26.16 2.01 0 4 4 7 3.49 1.25 0 5 4 7 16.66 1.95 0 6 4 7 10.51 1.98 0 7 4 7 23.83 2.70 0 8 4 7 7.10 2.10 0 9 4 7 3.07 1.53 0 10 4 7 0.00 1.22 0 0 5 7 3.06 1.34 0 1 5 7 37.06 2.30 0 2 5 7 212.46 4.98 0 3 5 7 67.30 3.04 0 4 5 7 9.46 1.78 0 5 5 7 21.17 2.31 0 6 5 7 14.92 2.13 0 7 5 7 14.59 2.28 0 8 5 7 11.95 2.04 0 9 5 7 0.90 1.42 0 10 5 7 -0.11 1.17 0 0 6 7 6.30 1.56 0 1 6 7 58.14 3.10 0 2 6 7 6.34 1.71 0 3 6 7 29.65 2.30 0 4 6 7 13.48 2.07 0 5 6 7 72.22 3.68 0 6 6 7 9.88 2.09 0 7 6 7 20.04 2.35 0 8 6 7 2.93 1.66 0 9 6 7 1.32 1.27 0 0 7 7 14.20 2.16 0 1 7 7 13.14 1.98 0 2 7 7 8.89 1.81 0 3 7 7 60.30 3.32 0 4 7 7 26.89 2.69 0 5 7 7 55.87 3.55 0 6 7 7 10.92 2.06 0 7 7 7 23.76 2.58 0 8 7 7 1.72 1.43 0 0 8 7 134.78 5.00 0 1 8 7 6.31 1.74 0 2 8 7 2.99 2.01 0 3 8 7 51.11 3.36 0 4 8 7 57.20 3.60 0 5 8 7 -0.16 1.74 0 6 8 7 2.49 1.44 0 7 8 7 7.80 1.91 0 8 8 7 -3.34 1.50 0 0 9 7 6.75 2.21 0 1 9 7 12.36 2.37 0 2 9 7 20.04 2.40 0 3 9 7 11.16 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