data_wit_exp_75 _audit_creation_date 2023-02-04 _audit_creation_method ; Olex2 1.5-ac5-024 (compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498) ; _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. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.125(C23 H19 N O)' _chemical_formula_sum 'C2.88 H2.38 N0.12 O0.12' _chemical_formula_weight 40.67 _chemical_melting_point ? _chemical_oxdiff_formula 'C H O N' 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' _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 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.0541(4) _cell_length_b 9.3301(5) _cell_length_c 11.8454(6) _cell_angle_alpha 81.010(4) _cell_angle_beta 89.182(4) _cell_angle_gamma 72.271(5) _cell_volume 836.91(8) _cell_formula_units_Z 16 _cell_measurement_reflns_used 1446 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 51.2890 _cell_measurement_theta_min 8.4100 _shelx_estimated_absorpt_T_max 0.914 _shelx_estimated_absorpt_T_min 0.862 _exptl_absorpt_coefficient_mu 0.611 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74379 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 344 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0045 _diffrn_reflns_av_unetI/netI 0.0121 _diffrn_reflns_Laue_measured_fraction_full 0.803 _diffrn_reflns_Laue_measured_fraction_max 0.803 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 1752 _diffrn_reflns_point_group_measured_fraction_full 0.803 _diffrn_reflns_point_group_measured_fraction_max 0.803 _diffrn_reflns_theta_full 51.329 _diffrn_reflns_theta_max 51.329 _diffrn_reflns_theta_min 8.415 _diffrn_ambient_temperature 293(2) _diffrn_detector 'Rigaku HyPix-6000 area detector' _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 0.803 _diffrn_measured_fraction_theta_max 0.803 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -9.00 97.50 0.75 0.50 -- 60.45 -99.00 -90.00 142 2 \w -14.00 59.50 0.75 0.50 -- 60.45 -57.00 0.00 98 3 \w -17.00 37.00 0.75 0.50 -- 60.45 -37.00 150.00 72 4 \w 38.00 134.00 0.75 0.50 -- 60.45 57.00 120.00 128 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-Custom' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1475439000 _diffrn_orient_matrix_UB_12 -0.1401614000 _diffrn_orient_matrix_UB_13 -0.0248992000 _diffrn_orient_matrix_UB_21 0.0719116000 _diffrn_orient_matrix_UB_22 0.1036972000 _diffrn_orient_matrix_UB_23 -0.0883039000 _diffrn_orient_matrix_UB_31 0.1159171000 _diffrn_orient_matrix_UB_32 0.0209012000 _diffrn_orient_matrix_UB_33 0.0945620000 _diffrn_radiation_monochromator 'multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'rotating anode X-ray generator' _diffrn_source_type micromax007 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1364 _reflns_number_total 1462 _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 'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.174 _refine_diff_density_min -0.171 _refine_diff_density_rms 0.036 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 1462 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0316 _refine_ls_R_factor_gt 0.0301 _refine_ls_restrained_S_all 1.056 _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^)+(0.0546P)^2^+0.1535P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0781 _refine_ls_wR_factor_ref 0.0793 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C00G(H00G) 2.b Aromatic/amide H refined with riding coordinates: C007(H007), C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O) 2.c Idealised Me refined as rotating group: C00P(H00E,H00I,H00P) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _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 O001 O 0.43276(13) 0.63444(11) 0.75303(9) 0.0218(3) Uani 1 1 d . . . . . N002 N 0.39319(17) 0.87967(16) 0.67192(12) 0.0248(4) Uani 1 1 d . . . . . C003 C 0.0982(2) 0.97358(17) 0.75240(13) 0.0205(4) Uani 1 1 d . . . . . C004 C 0.5849(2) 0.67223(18) 0.58085(14) 0.0199(4) Uani 1 1 d . . . . . C005 C 0.4672(2) 0.73938(19) 0.66703(14) 0.0210(4) Uani 1 1 d . . . . . C006 C 0.2793(2) 0.49444(18) 0.96021(14) 0.0215(4) Uani 1 1 d . . . . . C007 C 0.6307(2) 0.76478(19) 0.48949(14) 0.0229(5) Uani 1 1 d . . . . . H007 H 0.585790 0.870234 0.482793 0.027 Uiso 1 1 calc R U . . . C008 C 0.7423(2) 0.70072(19) 0.40911(14) 0.0234(4) Uani 1 1 d . . . . . H008 H 0.771596 0.763957 0.348649 0.028 Uiso 1 1 calc R U . . . C009 C 0.2541(2) 0.65547(18) 0.91581(14) 0.0230(4) Uani 1 1 d . . . . . H009 H 0.180399 0.723858 0.957640 0.028 Uiso 1 1 calc R U . . . C00A C 0.0085(2) 0.95081(19) 0.66088(14) 0.0260(5) Uani 1 1 d . . . . . H00A H 0.068439 0.886612 0.611141 0.031 Uiso 1 1 calc R U . . . C00B C 0.0072(2) 1.07212(18) 0.82418(14) 0.0241(5) Uani 1 1 d . . . . . H00B H 0.065660 1.089624 0.885235 0.029 Uiso 1 1 calc R U . . . C00C C 0.7654(2) 0.45186(19) 0.50799(14) 0.0241(5) Uani 1 1 d . . . . . H00C H 0.810182 0.346391 0.514784 0.029 Uiso 1 1 calc R U . . . C00D C 0.3687(2) 0.37435(19) 0.90302(14) 0.0249(5) Uani 1 1 d . . . . . H00D H 0.421103 0.395087 0.834515 0.030 Uiso 1 1 calc R U . . . C00E C 0.3200(2) 0.71900(19) 0.82539(14) 0.0206(4) Uani 1 1 d . . . . . C00F C 0.6540(2) 0.51469(18) 0.58884(14) 0.0226(4) Uani 1 1 d . . . . . H00F H 0.624661 0.451391 0.649260 0.027 Uiso 1 1 calc R U . . . C00G C 0.2899(2) 0.88572(18) 0.77636(14) 0.0225(4) Uani 1 1 d . . . . . H00G H 0.338519 0.933307 0.830286 0.027 Uiso 1 1 calc R U . . . C00H C -0.1703(2) 1.14484(19) 0.80570(15) 0.0274(5) Uani 1 1 d . . . . . H00H H -0.230111 1.211307 0.853996 0.033 Uiso 1 1 calc R U . . . C00I C 0.8123(2) 0.54265(18) 0.41643(14) 0.0211(4) Uani 1 1 d . . . . . C00J C -0.1690(2) 1.02252(19) 0.64275(15) 0.0285(5) Uani 1 1 d . . . . . H00J H -0.227784 1.005840 0.581496 0.034 Uiso 1 1 calc R U . . . C00K C -0.2584(2) 1.11874(19) 0.71579(15) 0.0260(5) Uani 1 1 d . . . . . H00K H -0.377812 1.165961 0.704429 0.031 Uiso 1 1 calc R U . . . C00L C 0.3798(2) 0.22628(19) 0.94705(15) 0.0284(5) Uani 1 1 d . . . . . H00L H 0.438798 0.148106 0.907623 0.034 Uiso 1 1 calc R U . . . C00M C 0.2047(2) 0.4568(2) 1.06315(15) 0.0285(5) Uani 1 1 d . . . . . H00M H 0.144123 0.534170 1.102856 0.034 Uiso 1 1 calc R U . . . C00N C 0.3044(2) 0.1921(2) 1.04921(15) 0.0291(5) Uani 1 1 d . . . . . H00N H 0.311835 0.091652 1.078086 0.035 Uiso 1 1 calc R U . . . C00O C 0.2185(2) 0.3073(2) 1.10765(15) 0.0303(5) Uani 1 1 d . . . . . H00O H 0.169473 0.285007 1.177193 0.036 Uiso 1 1 calc R U . . . C00P C 0.9347(2) 0.4732(2) 0.32914(14) 0.0279(5) Uani 1 1 d . . . . . H00E H 0.875956 0.428153 0.281532 0.042 Uiso 1 1 calc R U . . . H00I H 1.034309 0.396211 0.367262 0.042 Uiso 1 1 calc R U . . . H00P H 0.972158 0.550878 0.282774 0.042 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 O001 0.0221(7) 0.0192(7) 0.0224(7) -0.0032(6) 0.0060(5) -0.0040(5) N002 0.0227(8) 0.0222(9) 0.0286(9) -0.0042(7) 0.0050(7) -0.0057(7) C003 0.0240(10) 0.0167(9) 0.0205(10) -0.0004(8) 0.0048(8) -0.0074(8) C004 0.0162(9) 0.0220(10) 0.0228(10) -0.0057(9) 0.0014(8) -0.0069(8) C005 0.0183(9) 0.0213(11) 0.0232(10) 0.0013(9) -0.0015(8) -0.0081(8) C006 0.0184(9) 0.0248(10) 0.0202(10) -0.0008(9) 0.0000(8) -0.0065(8) C007 0.0204(9) 0.0200(9) 0.0278(10) -0.0036(9) -0.0001(8) -0.0053(8) C008 0.0222(10) 0.0274(11) 0.0203(9) 0.0004(8) 0.0016(8) -0.0094(8) C009 0.0224(9) 0.0250(10) 0.0211(10) -0.0065(9) 0.0035(8) -0.0054(8) C00A 0.0295(11) 0.0222(10) 0.0249(10) -0.0065(8) 0.0042(9) -0.0049(9) C00B 0.0260(10) 0.0243(10) 0.0227(10) -0.0056(8) 0.0019(8) -0.0082(8) C00C 0.0224(10) 0.0198(10) 0.0296(11) -0.0043(9) 0.0015(8) -0.0056(8) C00D 0.0227(9) 0.0268(11) 0.0233(10) -0.0017(9) 0.0053(8) -0.0062(8) C00E 0.0179(9) 0.0233(10) 0.0204(10) -0.0071(9) 0.0009(8) -0.0043(8) C00F 0.0205(9) 0.0232(10) 0.0236(10) -0.0010(8) 0.0042(8) -0.0076(8) C00G 0.0242(9) 0.0211(10) 0.0225(10) -0.0049(8) 0.0040(8) -0.0066(8) C00H 0.0283(11) 0.0249(10) 0.0287(11) -0.0084(8) 0.0065(8) -0.0060(8) C00I 0.0159(9) 0.0258(11) 0.0223(10) -0.0054(9) -0.0002(8) -0.0066(8) C00J 0.0312(11) 0.0279(11) 0.0263(10) -0.0028(9) -0.0027(8) -0.0094(9) C00K 0.0216(10) 0.0230(10) 0.0303(11) -0.0008(9) 0.0021(9) -0.0041(8) C00L 0.0261(10) 0.0210(11) 0.0362(12) -0.0050(9) 0.0054(9) -0.0043(8) C00M 0.0299(10) 0.0290(11) 0.0262(11) -0.0067(9) 0.0057(8) -0.0074(9) C00N 0.0245(10) 0.0246(10) 0.0358(11) 0.0041(9) 0.0000(9) -0.0084(8) C00O 0.0297(10) 0.0359(12) 0.0246(10) -0.0001(9) 0.0071(8) -0.0116(9) C00P 0.0257(10) 0.0307(10) 0.0277(10) -0.0060(9) 0.0023(8) -0.0085(8) _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 O001 C005 1.385(2) . ? O001 C00E 1.3910(19) . ? N002 C005 1.273(2) . ? N002 C00G 1.480(2) . ? C003 C00A 1.389(2) . ? C003 C00B 1.386(2) . ? C003 C00G 1.518(2) . ? C004 C005 1.464(2) . ? C004 C007 1.394(2) . ? C004 C00F 1.392(2) . ? C006 C009 1.465(2) . ? C006 C00D 1.402(2) . ? C006 C00M 1.395(2) . ? C007 C008 1.377(2) . ? C008 C00I 1.398(2) . ? C009 C00E 1.325(2) . ? C00A C00J 1.385(2) . ? C00B C00H 1.387(2) . ? C00C C00F 1.377(2) . ? C00C C00I 1.390(2) . ? C00D C00L 1.375(2) . ? C00E C00G 1.519(2) . ? C00H C00K 1.380(2) . ? C00I C00P 1.501(2) . ? C00J C00K 1.380(2) . ? C00L C00N 1.383(2) . ? C00M C00O 1.383(2) . ? C00N C00O 1.371(2) . ? 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 C005 O001 C00E 106.11(12) . . ? C005 N002 C00G 106.72(13) . . ? C00A C003 C00G 120.34(14) . . ? C00B C003 C00A 118.68(14) . . ? C00B C003 C00G 120.91(14) . . ? C007 C004 C005 120.65(15) . . ? C00F C004 C005 120.67(15) . . ? C00F C004 C007 118.68(15) . . ? O001 C005 C004 114.61(14) . . ? N002 C005 O001 116.98(14) . . ? N002 C005 C004 128.41(16) . . ? C00D C006 C009 123.90(15) . . ? C00M C006 C009 118.79(15) . . ? C00M C006 C00D 117.26(16) . . ? C008 C007 C004 120.29(16) . . ? C007 C008 C00I 121.43(15) . . ? C00E C009 C006 130.13(15) . . ? C00J C00A C003 120.84(15) . . ? C003 C00B C00H 120.55(15) . . ? C00F C00C C00I 121.45(15) . . ? C00L C00D C006 120.75(16) . . ? O001 C00E C00G 106.56(13) . . ? C009 C00E O001 122.89(15) . . ? C009 C00E C00G 130.52(14) . . ? C00C C00F C004 120.54(15) . . ? N002 C00G C003 113.00(13) . . ? N002 C00G C00E 103.62(12) . . ? C003 C00G C00E 112.77(13) . . ? C00K C00H C00B 120.12(15) . . ? C008 C00I C00P 121.30(15) . . ? C00C C00I C008 117.61(15) . . ? C00C C00I C00P 121.09(15) . . ? C00K C00J C00A 119.84(16) . . ? C00J C00K C00H 119.94(15) . . ? C00D C00L C00N 120.83(16) . . ? C00O C00M C006 121.63(16) . . ? C00O C00N C00L 119.52(16) . . ? C00N C00O C00M 119.99(16) . . ? loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 3 306.32 2.47 0 0 4 163.75 2.15 0 0 5 80.81 1.74 0 0 6 108.36 2.25 0 0 7 736.99 6.55 0 0 8 219.8 4.01 0 0 9 18.82 1.36 0 0 10 0.33 0.56 0 0 11 175.49 4.23 0 -1 11 5.34 0.87 0 -1 10 4.23 0.82 0 -1 9 59.16 2.3 0 -1 8 78.01 2.43 0 -1 7 65.04 2.03 0 -1 6 1141.48 7.37 0 -1 5 16.08 0.84 0 -1 5 17.91 0.61 0 -1 4 477.8 3.71 0 -1 4 479.96 2.9 0 -1 3 0.27 0.25 0 -1 3 0.37 0.22 0 -1 2 3605.84 7.14 0 1 2 4353.07 7.65 0 1 3 81.05 1.28 0 1 3 80.36 1.25 0 1 4 177.65 2.19 0 1 4 178.28 2.18 0 1 5 86.3 1.76 0 1 5 87.14 1.79 0 1 6 543.84 4.91 0 1 7 33.75 1.42 0 1 8 150.94 3.24 0 1 9 16.91 1.26 0 1 10 395.93 6.08 0 1 11 630.53 7.9 0 -2 11 0.1 0.46 0 -2 10 24.62 1.54 0 -2 9 31.53 1.7 0 -2 8 11.67 1.03 0 -2 7 0.79 0.42 0 -2 6 6.14 0.65 0 -2 5 1.12 0.39 0 -2 5 1.23 0.33 0 -2 4 43.77 1.19 0 -2 4 48.09 1.26 0 -2 3 835.31 4.77 0 -2 3 831.47 4.47 0 -2 2 1170.01 4.28 0 -2 2 1166.26 5.41 0 -2 0 305.1 2.47 0 -2 -1 0.35 0.26 0 2 3 231.76 2.03 0 2 3 237.25 2.35 0 2 4 48.37 1.14 0 2 4 46.27 1.21 0 2 5 231.39 2.78 0 2 5 227.08 2.91 0 2 6 19.47 1.03 0 2 6 18.73 0.94 0 2 7 22.89 1.15 0 2 8 135.03 2.99 0 2 9 1.68 0.59 0 2 10 430.22 6.14 0 2 11 24.19 1.57 0 -3 10 38.32 1.83 0 -3 9 287.68 4.89 0 -3 8 70.39 2.37 0 -3 7 10.12 0.92 0 -3 6 60.47 1.88 0 -3 6 60.85 1.75 0 -3 5 251.6 3.42 0 -3 5 252.55 3.45 0 -3 4 17.92 0.85 0 -3 4 17.83 0.95 0 -3 3 418 3.33 0 -3 3 418.34 4.07 0 -3 2 1279.86 4.78 0 -3 2 1281.02 6.74 0 -3 0 36.53 1.11 0 -3 -1 13.28 0.69 0 -3 -2 0.87 0.31 0 -3 -3 49.72 1.09 0 3 3 52.18 0.9 0 3 4 1360.86 5.59 0 3 4 1365.92 6.78 0 3 5 312.37 3.15 0 3 5 303.09 3.55 0 3 6 840.27 5.88 0 3 6 843.45 6.39 0 3 7 112.91 2.43 0 3 7 112.33 2.59 0 3 8 690.43 6.58 0 3 9 3.74 0.69 0 3 10 128.41 3.28 0 3 11 528.13 6.73 0 -4 6 45.86 1.77 0 -4 5 71.37 2.14 0 -4 4 132.07 2.8 0 -4 3 159.29 2.95 0 -4 2 1182.76 7.59 0 -4 0 110.12 2.2 0 -4 -1 1162.84 6.81 0 -4 -2 833.66 5.6 0 -4 -3 211.27 2.72 0 4 4 5.78 0.61 0 -4 -4 6.12 0.52 0 4 5 14.03 0.9 0 4 5 13.45 0.66 0 4 6 573.6 5.66 0 4 6 566.48 4.71 0 4 7 7.31 0.78 0 4 7 6.75 0.65 0 4 8 36.83 1.52 0 4 8 37.35 1.7 0 4 9 94.66 2.57 0 4 10 176.49 3.61 0 -5 6 11.54 1.06 0 -5 5 376.69 5.45 0 -5 4 354.98 5.16 0 -5 3 62.46 2.14 0 -5 2 31.65 1.5 0 -5 1 82.3 2.28 0 -5 0 747.85 6.6 0 -5 -1 43.17 1.59 0 -5 -2 9.09 0.77 0 -5 -3 139.31 2.63 0 -5 -4 12.49 0.81 0 5 4 13.61 0.95 0 5 5 20.62 1.19 0 5 6 4.87 0.7 0 5 7 390.24 5.31 0 5 8 302.58 4.94 0 5 9 4.64 0.79 0 -6 6 332.77 5.22 0 -6 5 421.53 6.17 0 -6 4 103.01 3.07 0 -6 3 25.87 1.57 0 -6 1 1.83 0.63 0 -6 0 89.28 2.66 0 -6 -1 18.78 1.25 0 -6 -2 220.68 3.9 0 -6 -3 372.64 4.9 0 6 4 15.62 1.09 0 -6 -4 15.92 1.06 0 6 5 91.14 2.6 0 6 6 353.82 5.24 0 6 7 252.67 4.54 0 6 8 96.15 2.89 0 6 9 2.63 0.66 0 -7 5 110.22 3.13 0 -7 4 31.25 1.81 0 -7 3 33.92 1.93 0 -7 1 45.35 2.18 0 -7 0 25.81 1.66 0 -7 -1 161.04 3.87 0 -7 -2 416.72 6.01 0 -7 -3 171.28 3.73 0 7 3 165.21 3.56 0 7 4 187.93 3.82 0 7 5 22.09 1.4 0 7 6 158.25 3.66 0 7 7 24.45 1.48 0 7 8 6.56 0.88 0 -8 3 4.79 0.89 0 -8 1 8.85 1.14 0 -8 0 102.64 3.39 0 -8 -1 2.18 0.76 0 8 2 226.41 4.41 0 -8 -2 226.14 4.72 0 8 3 120.64 3.21 0 -8 -3 117.03 3.25 0 8 4 95.24 2.88 0 8 5 8.56 0.94 0 8 6 13.77 1.14 0 9 2 149.68 3.54 -1 8 5 189.69 4.02 1 -8 -3 8.71 0.95 1 -8 -2 22.37 1.48 -1 8 2 22.33 1.49 -1 8 1 54.63 2.26 1 -8 -1 55.19 2.36 1 -8 0 471.89 6.93 1 -8 1 46.68 2.23 -1 7 8 1.38 0.63 -1 7 7 14.13 1.21 -1 7 6 592.37 7.27 -1 7 5 489.42 6.55 1 -7 -3 274.29 4.74 1 -7 -2 215.71 4.44 -1 7 2 220.76 4.24 1 -7 -1 0.54 0.55 1 -7 0 194.54 4.48 1 -7 1 92.93 3.14 1 -7 3 62.45 2.55 1 -7 4 8.34 0.99 -1 6 9 17.53 1.35 -1 6 8 0.67 0.56 -1 6 7 300.09 5.19 -1 6 6 931.23 9 1 -6 -4 12.48 0.97 1 -6 -3 10.37 0.95 -1 6 3 9.89 0.97 1 -6 -2 73.04 2.41 1 -6 -1 5.7 0.81 1 -6 0 45.57 2.03 1 -6 1 2.81 0.73 1 -6 3 0.16 0.56 1 -6 4 395.15 6.12 1 -6 5 181.84 4.07 1 -6 6 345.47 5.33 -1 5 9 14.34 1.25 -1 5 8 11.8 1.14 -1 5 7 157.94 3.62 -1 5 6 2.8 0.64 1 -5 -4 30.8 1.29 -1 5 3 399.06 4.9 1 -5 -3 407.81 4.83 1 -5 -2 3.5 0.58 1 -5 -1 154.13 3.12 1 -5 0 156.51 3.24 1 -5 1 0.27 0.49 1 -5 3 5.03 0.77 1 -5 4 48.26 2.08 1 -5 5 392.86 5.79 1 -5 6 390.12 5.63 -1 4 8 5.28 0.66 -1 4 8 5.91 0.84 -1 4 7 4.29 0.54 -1 4 7 4.56 0.73 -1 4 6 18.12 1.15 1 -4 -4 1.08 0.35 -1 4 3 74.55 1.9 1 -4 -3 69.68 1.73 1 -4 -2 246.27 3.33 1 -4 -1 35.25 1.34 1 -4 0 1.03 0.46 1 -4 1 606.47 5.63 1 -4 2 481.24 5.31 1 -4 3 108.17 2.64 1 -4 4 0.35 0.45 1 -4 5 6.7 0.81 1 -4 6 25.32 1.39 -1 3 11 108.75 3.04 -1 3 10 9.56 0.99 -1 3 9 45.21 1.85 -1 3 8 22 1.4 -1 3 8 21.77 1.22 -1 3 7 96.01 2.27 -1 3 7 99.2 2.58 -1 3 6 49.67 1.71 -1 3 6 52.18 1.55 -1 3 5 20.97 0.9 -1 3 4 933.64 4.95 1 -3 -4 934.51 4.82 -1 3 3 44.39 1.31 1 -3 -3 48.16 1.24 1 -3 -2 56.46 1.39 1 -3 -1 20.32 0.9 1 -3 0 1041.73 6.19 1 -3 1 612.27 3.4 1 -3 2 314.62 2.9 1 -3 2 316.23 3.7 1 -3 3 46.28 1.26 1 -3 3 46.38 1.54 1 -3 4 32.34 1.19 1 -3 4 35.22 1.4 1 -3 5 55.1 1.77 1 -3 5 54.11 1.71 1 -3 6 3.54 0.61 1 -3 6 3.52 0.55 1 -3 7 0.76 0.46 1 -3 8 45.74 1.99 1 -3 9 92.03 2.84 1 -3 10 137.57 3.42 -1 2 11 2.19 0.66 -1 2 10 986.12 9.33 -1 2 9 302.72 4.85 -1 2 8 57.57 1.98 -1 2 7 7.46 0.83 -1 2 7 7.1 0.72 -1 2 6 775.8 5.87 -1 2 6 770.93 6.33 -1 2 5 2291.12 9.05 -1 2 4 258.07 2.7 1 -2 -3 1046.87 4.45 -1 2 3 1041.27 5.47 -1 2 2 443.2 3.21 1 -2 -2 441.43 3.12 1 -2 -1 28.66 0.86 1 -2 0 684.05 4.24 1 -2 1 111.6 1.44 1 -2 2 68.03 1.26 1 -2 2 67.03 1.49 1 -2 3 132.9 2.16 1 -2 3 135.2 1.99 1 -2 4 58.51 1.53 1 -2 4 58.46 1.52 1 -2 5 33.05 1.17 1 -2 5 31.09 1.25 1 -2 6 165.86 3.11 1 -2 6 163.05 2.58 1 -2 7 917.2 7.97 1 -2 8 57.82 2.19 1 -2 9 11.75 1.14 1 -2 10 2.1 0.66 -1 1 11 83.19 2.89 -1 1 10 1.32 0.59 -1 1 9 97.15 2.85 -1 1 8 347.57 4.9 -1 1 7 102.83 2.5 -1 1 6 384.06 4.27 -1 1 5 109.13 2.03 1 -1 -4 394.61 2.24 -1 1 4 396.82 3.53 -1 1 3 224.2 2.35 -1 1 2 438.98 2.89 1 -1 0 920.21 3.96 1 -1 1 1337.9 4.68 1 -1 2 2499.96 7.39 1 -1 2 2507.21 6.99 1 -1 3 0.13 0.27 1 -1 3 0.28 0.28 1 -1 4 180.82 2.17 1 -1 4 181.76 2.45 1 -1 5 350.72 3.12 1 -1 5 355.49 3.87 1 -1 6 912.22 6.91 1 -1 7 16.64 1.09 1 -1 8 -0.09 0.46 1 -1 9 0.05 0.46 1 -1 10 28.07 1.72 1 -1 11 4.65 0.84 -1 0 9 0.48 0.57 -1 0 8 15.88 1.14 -1 0 3 28.44 0.87 -1 0 2 635.58 3.2 1 0 2 335.34 2.42 1 0 3 46.18 1.07 1 0 4 190.64 2.43 1 0 5 259.52 3.19 1 0 6 467.41 4.81 1 0 7 3.03 0.59 1 0 8 12.67 1.06 1 0 9 0.71 0.55 1 0 10 49.39 2.25 1 0 11 2.19 0.72 -1 -1 11 511.96 6.99 -1 -1 10 217.59 4.57 -1 -1 9 5.36 0.85 -1 -1 8 118.71 2.95 -1 -1 7 13.25 0.98 -1 -1 6 51.66 1.66 -1 -1 5 528.37 4.62 -1 -1 4 1498.57 6.79 -1 -1 4 1493.29 5.39 -1 -1 3 30.61 0.74 1 1 2 7242.57 10.52 1 1 3 1728.93 5.13 1 1 3 1728.46 6.04 1 1 4 109.96 1.8 1 1 5 252.02 3.06 1 1 6 75.54 1.91 1 1 7 13.13 0.98 1 1 8 0.37 0.46 1 1 9 1.12 0.6 1 1 10 4.08 0.79 1 1 11 40.52 2.08 -1 -2 11 127.27 3.35 -1 -2 10 66.44 2.47 -1 -2 9 148.32 3.54 -1 -2 8 40.93 1.76 -1 -2 7 174.48 3.25 -1 -2 6 14.15 0.92 -1 -2 5 293.9 3.48 -1 -2 5 296.03 3 -1 -2 4 587.92 4.22 -1 -2 4 588.23 4.36 -1 -2 3 810.64 4.38 -1 -2 3 802.5 4.77 -1 -2 2 4461.08 10.44 -1 -2 1 439.36 3.11 -1 -2 0 9999 14.22 -1 -2 -1 659.04 3.49 -1 -2 -2 16.15 0.57 1 2 3 134.44 1.65 1 2 3 137.03 1.6 1 2 4 25.49 0.87 1 2 4 23.65 0.78 1 2 5 123.56 1.99 1 2 5 123.27 2.11 1 2 6 1.54 0.43 1 2 7 92.64 2.31 1 2 8 167.61 3.42 1 2 9 27.98 1.59 1 2 10 84.5 2.82 1 2 11 6.99 0.91 -1 -3 10 142.55 3.46 -1 -3 9 38.33 1.83 -1 -3 8 1.69 0.56 -1 -3 7 56.03 1.94 -1 -3 6 69.62 1.78 -1 -3 6 67.85 1.93 -1 -3 5 1243.23 7.32 -1 -3 5 1239.21 7.31 -1 -3 4 1078.18 6.12 -1 -3 4 1078.47 6.75 -1 -3 3 315.93 2.89 -1 -3 3 325.8 3.57 -1 -3 2 1153.54 4.57 -1 -3 2 1142.27 6.57 -1 -3 0 1404.26 6.69 -1 -3 -1 0.58 0.37 -1 -3 -2 972.92 5.18 1 3 3 51.85 1.14 1 3 3 49.64 0.96 -1 -3 -3 51.73 1.17 1 3 4 1.68 0.32 -1 -3 -4 1.93 0.32 1 3 4 1.75 0.36 1 3 5 104.78 1.91 1 3 5 100.66 1.87 1 3 6 281.17 3.53 1 3 6 276.32 3.41 1 3 7 605.52 5.54 1 3 7 597.97 5.75 1 3 8 506.97 5.77 1 3 9 118.9 3.06 1 3 10 347.94 5.44 1 3 11 37.99 1.86 -1 -4 7 672.82 6.68 -1 -4 6 277.81 4.09 -1 -4 6 277.18 4 -1 -4 5 14.64 0.88 -1 -4 5 15.25 1 -1 -4 4 217.43 3.45 -1 -4 3 561.95 5.39 -1 -4 2 379.66 4.34 -1 -4 0 1089.23 7.09 -1 -4 -1 525.43 4.78 -1 -4 -2 261.28 3.26 -1 -4 -3 373.23 3.7 -1 -4 -4 0.09 0.29 1 4 4 0.43 0.35 1 4 5 4.17 0.42 1 4 5 4.8 0.54 1 4 6 226.89 3.03 1 4 6 232.16 3.31 1 4 7 213.66 3.35 1 4 7 214.48 3.45 1 4 8 314.41 4.48 1 4 8 313.14 4.44 1 4 9 2.89 0.61 1 4 10 508.73 6.31 -1 -5 6 754.21 7.37 -1 -5 5 87.47 2.53 -1 -5 4 5.24 0.72 -1 -5 3 3.88 0.63 -1 -5 2 223.49 3.83 -1 -5 1 13.16 1.02 -1 -5 0 248.07 3.92 -1 -5 -1 1357.94 8.77 -1 -5 -2 96.79 2.29 -1 -5 -3 117.53 2.42 -1 -5 -4 221.61 3.13 1 5 4 220.95 3.24 1 5 5 22.06 1.13 1 5 6 52.16 1.79 1 5 7 60.75 1.99 1 5 8 161.84 3.41 -1 -6 6 56.06 2.17 -1 -6 5 39.84 1.88 -1 -6 4 228.61 4.38 -1 -6 3 269.09 4.71 -1 -6 2 17.45 1.28 -1 -6 1 76.3 2.49 -1 -6 0 22.52 1.39 -1 -6 -1 378.24 5.25 -1 -6 -2 178.04 3.45 -1 -6 -3 0.28 0.41 1 6 4 4.37 0.63 -1 -6 -4 3.54 0.57 1 6 5 86.29 2.37 1 6 6 196.62 3.69 1 6 7 57.52 2.07 1 6 8 88.13 2.6 -1 -7 6 11.7 1.08 -1 -7 5 79.69 2.7 -1 -7 4 856.81 8.98 -1 -7 3 358.08 5.92 -1 -7 1 183.6 4.22 -1 -7 0 13.1 1.24 -1 -7 -1 221.65 4.46 -1 -7 -2 4 0.74 1 7 3 7.75 0.81 -1 -7 -3 10.26 0.98 -1 -7 -4 131.56 3.08 1 7 4 140.15 3.13 1 7 5 50.38 1.96 1 7 6 19.4 1.28 1 7 7 327.31 5 1 7 8 1148.7 9.33 -1 -8 4 235.7 4.76 -1 -8 3 50.69 2.34 -1 -8 1 0.43 0.6 -1 -8 0 65.9 2.69 -1 -8 -1 11.12 1.18 -1 -8 -2 366.53 5.93 1 8 3 28.93 1.58 -1 -8 -3 30.58 1.7 1 8 4 211.87 4.12 1 8 5 262.32 4.56 1 8 6 4.45 0.74 1 8 7 297.66 4.68 -1 -9 1 7.61 1.05 -1 -9 0 51.54 2.36 -1 -9 -1 7.26 1.03 1 9 2 170.63 3.72 -1 -9 -2 168.22 4.02 1 9 3 3.68 0.7 1 9 4 7.41 0.89 -2 8 2 137.3 3.48 -2 7 6 32.48 1.76 -2 7 5 336.23 5.52 -2 7 4 19.96 1.42 -2 7 3 5.67 0.86 2 -7 -2 564.67 7.21 -2 7 2 579.06 7.14 -2 7 1 197.35 4.19 2 -7 -1 203.75 4.43 2 -7 0 386.77 6.17 2 -7 1 74.68 2.78 -2 6 6 45.68 2.12 -2 6 5 6.23 0.89 -2 6 4 159.25 3.72 -2 6 3 39.45 1.84 2 -6 -3 41.24 1.83 2 -6 -2 93.85 2.79 -2 6 2 92.46 2.74 2 -6 -1 344.98 5.44 2 -6 0 717.41 8.05 2 -6 1 38.23 1.98 2 -6 3 65.72 2.56 2 -6 4 88.34 2.96 -2 5 9 48.45 2.24 -2 5 7 0.67 0.55 -2 5 6 210.72 4.28 -2 5 5 444.25 5.94 -2 5 4 399.38 5.41 2 -5 -3 113.83 2.7 -2 5 3 113.12 2.8 -2 5 2 35.77 1.56 2 -5 -2 36.95 1.62 2 -5 -1 61.8 2.13 2 -5 0 43.15 1.85 2 -5 1 132.29 3.27 2 -5 3 116.7 3.24 2 -5 4 33 1.8 -2 4 7 11.81 1.1 -2 4 6 98.41 2.74 -2 4 5 688.81 6.82 -2 4 4 11.45 0.91 2 -4 -3 62.76 1.81 -2 4 3 65.2 1.93 -2 4 2 35.8 1.38 2 -4 -2 35.22 1.4 2 -4 -1 17 1.06 2 -4 0 3.22 0.6 2 -4 1 733.22 6.94 2 -4 3 87.87 2.56 2 -4 4 117.5 3.02 2 -4 5 20.28 1.34 -2 3 10 142.4 3.42 -2 3 9 258.59 4.48 -2 3 8 5.19 0.74 -2 3 7 154.87 3.07 -2 3 7 157.97 3.48 -2 3 6 19.07 1.05 -2 3 6 17.52 1.15 -2 3 5 0.61 0.43 -2 3 5 0.42 0.35 -2 3 4 1043.78 7.16 -2 3 3 439.86 4.41 -2 3 2 103.56 2.02 2 -3 -2 95.28 2.02 2 -3 -1 2.54 0.5 2 -3 0 728.5 5.92 2 -3 1 22.91 1.16 2 -3 1 21.85 0.89 2 -3 2 32 1.17 2 -3 2 32.39 1.37 2 -3 3 19.22 0.98 2 -3 3 19.65 1.14 2 -3 4 1252.8 8.13 2 -3 4 1252 8.66 2 -3 5 186.68 3.46 2 -3 5 188.28 3.44 2 -3 6 54.66 2.05 2 -3 7 7.34 0.88 2 -3 8 5.62 0.87 -2 2 11 19.31 1.39 -2 2 10 211.73 4.37 -2 2 9 430.64 6.01 -2 2 8 9.06 0.93 -2 2 7 30.74 1.55 -2 2 7 30.92 1.44 -2 2 6 496.67 5.12 -2 2 6 511.56 5.53 2 -2 -5 4.93 0.45 -2 2 5 5.45 0.63 -2 2 4 1582.58 8.19 -2 2 3 0.34 0.35 -2 2 2 379.94 3.37 2 -2 -1 348.34 3.45 2 -2 0 0.36 0.33 2 -2 1 451.2 3.67 2 -2 2 151.52 2.34 2 -2 2 151.64 2.54 2 -2 3 0.27 0.36 2 -2 3 0.27 0.34 2 -2 4 120.68 2.41 2 -2 4 111.4 2.34 2 -2 5 241.32 3.74 2 -2 6 16.94 1.14 2 -2 7 84.24 2.62 2 -2 8 64.93 2.45 2 -2 9 7.36 0.99 2 -2 10 9.49 1.07 -2 1 11 9.55 1.07 -2 1 10 3.84 0.81 -2 1 9 133.59 3.42 -2 1 8 52.67 2.07 -2 1 7 184.62 3.5 -2 1 6 272.9 4.02 -2 1 6 282.67 3.96 -2 1 5 327.23 3.91 -2 1 4 525.01 4.41 2 -1 -4 529.35 3.5 2 -1 -3 495.67 3.39 -2 1 3 501.16 3.86 -2 1 2 35.69 0.95 -2 1 1 3.97 0.35 2 -1 0 131.75 1.79 2 -1 1 57.02 1.3 2 -1 2 152.25 2.28 2 -1 2 147.8 2.2 2 -1 3 461.7 4.12 2 -1 3 465.74 3.41 2 -1 4 30.92 1.21 2 -1 4 34.31 0.93 2 -1 5 154.3 2.88 2 -1 6 0.28 0.42 2 -1 7 84.26 2.51 2 -1 8 0.86 0.53 2 -1 9 103.52 3.14 2 -1 10 6.28 0.94 2 0 -4 151.03 1.72 -2 0 4 152.63 2.36 2 0 -3 260.71 2.23 -2 0 3 255.62 2.67 2 0 -2 41.36 0.92 -2 0 2 43.36 0.96 2 0 -1 18.14 0.65 -2 0 1 16.19 0.51 2 0 0 2898.36 7.52 2 0 0 2902.7 8.38 2 0 1 2980.64 8.72 2 0 1 2966.72 7.7 2 0 2 6778.81 14.12 2 0 2 6782.14 11.29 2 0 3 383 3.52 2 0 3 375.22 2.69 2 0 4 273.86 2.24 2 0 4 270.9 3.29 2 0 5 43.89 1.49 2 0 6 195.91 3.37 2 0 7 69.09 2.21 2 0 8 482.43 6.29 2 0 9 86.52 2.88 2 0 10 15.76 1.36 2 0 11 -0.12 0.61 -2 -1 11 71.25 2.62 -2 -1 10 475.76 6.65 -2 -1 9 551.07 6.92 -2 -1 8 8.01 0.91 -2 -1 7 3.22 0.64 -2 -1 6 28.1 1.3 -2 -1 5 788.35 4.33 2 1 -4 468.27 3.02 -2 -1 4 467.62 3.25 2 1 -3 319.41 2.55 2 1 -2 395.63 2.77 2 1 -1 988.77 4.34 2 1 0 2139.73 6.33 2 1 1 148.5 1.87 2 1 1 144.37 1.66 2 1 3 265.38 2.26 2 1 4 134.39 1.61 2 1 11 15.68 1.36 -2 -2 11 194.89 4.11 -2 -2 10 181.82 4.06 -2 -2 9 51.13 2.11 -2 -2 8 4.13 0.69 -2 -2 7 0.85 0.48 -2 -2 6 29.04 1.33 -2 -2 5 18.76 0.99 -2 -2 5 19.79 0.89 -2 -2 4 1140.8 6 2 2 -3 112.98 1.69 -2 -2 3 113.1 1.85 2 2 -2 210.38 2.38 2 2 -1 3.02 0.42 2 2 0 81.25 1.43 2 2 1 2631.74 7.83 2 2 1 2631.81 7.42 2 2 2 1305.23 5.63 2 2 2 1302.41 5.61 2 2 3 637.45 3.97 2 2 3 637.3 4.29 2 2 4 1032 6.03 2 2 5 651.78 5.24 2 2 6 23.79 1.17 2 2 7 55.53 1.93 2 2 8 69.13 2.33 2 2 9 20.96 1.46 2 2 10 22.35 1.55 2 2 11 20.31 1.51 -2 -3 10 30.09 1.63 -2 -3 9 4.14 0.76 -2 -3 8 0.33 0.44 -2 -3 7 50.85 1.86 -2 -3 6 59.66 1.86 -2 -3 5 38.87 1.38 -2 -3 5 39.72 1.39 -2 -3 4 406.48 4.25 -2 -3 4 404.06 3.88 -2 -3 3 6.68 0.65 -2 -3 2 1006.59 6.2 -2 -3 0 232.77 2.85 -2 -3 -1 116.57 1.96 2 3 2 6.32 0.41 2 3 3 89.98 1.6 -2 -3 -3 87.67 1.66 2 3 3 87.91 1.28 2 3 4 2.78 0.44 -2 -3 -4 3.11 0.42 2 3 4 2.68 0.33 2 3 5 391.27 4 2 3 5 394.48 3.27 2 3 6 115.36 2.43 2 3 7 132.57 2.88 2 3 8 2.81 0.6 2 3 9 67.44 2.4 2 3 10 7.06 0.93 2 3 11 0.1 0.51 -2 -4 8 102.21 2.77 -2 -4 7 122.11 2.85 -2 -4 6 8.25 0.76 -2 -4 6 8.96 0.8 -2 -4 5 6.83 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40.94 1.49 4 3 2 17.45 1.02 4 3 3 806.79 6.42 4 3 3 801.42 6.72 4 3 4 298.75 4.34 4 3 4 300.27 3.96 4 3 5 0.22 0.43 4 3 6 126.05 3.14 4 3 7 5.18 0.8 4 3 8 0.53 0.58 4 3 9 16.25 1.38 4 3 10 1.41 0.65 -4 -4 8 191.79 3.93 -4 -4 7 14.76 1.17 -4 -4 6 9.07 0.91 -4 -4 5 66.53 2.12 -4 -4 5 64.3 2.2 -4 -4 4 68.99 2.3 -4 -4 3 39.44 1.72 -4 -4 2 4.42 0.7 4 4 0 29.62 1.37 4 4 4 24.79 1.28 4 4 5 66.84 2.13 -4 -4 -5 66.96 1.92 4 4 6 161.98 3.41 4 4 7 41.85 1.84 4 4 8 47.18 2.06 4 4 9 186.59 4.09 4 4 10 20.28 1.41 -4 -5 5 91.57 2.83 -4 -5 4 133.11 3.48 -4 -5 3 11.07 1.11 -4 -5 2 170.48 3.74 -4 -5 0 72.08 2.36 -4 -5 -1 151.52 3.32 -4 -5 -2 45.8 1.83 -4 -5 -3 2.93 0.59 -4 -5 -4 106.63 2.64 4 5 5 43.85 1.64 4 5 6 24.03 1.27 -4 -6 5 33.28 1.83 -4 -6 4 54.13 2.37 -4 -6 3 64.26 2.65 -4 -6 2 108.87 3.32 -4 -6 0 443.29 6.28 -4 -6 -1 9.59 1.05 -4 -6 -2 437.96 6.02 -4 -6 -3 66.97 2.37 -4 -6 -4 1.24 0.59 -4 -7 5 355.42 5.64 -4 -7 4 185.33 4.37 -4 -7 3 17.68 1.49 -4 -7 2 3.95 0.92 -4 -7 0 125.03 3.69 -4 -7 -1 5.48 0.94 -4 -7 -2 161.72 4.06 -4 -7 -3 0.54 0.6 -4 -7 -4 472.14 6.53 -4 -8 3 16.74 1.43 -4 -8 2 324.72 5.92 -4 -8 1 166.49 4.3 -4 -8 0 297.86 5.73 -4 -8 -1 2.04 0.74 -4 -8 -2 32.66 1.92 -4 -8 -3 0.91 0.67 -4 -9 0 39.97 2.05 -4 -9 -1 13.69 1.3 -4 -9 -2 0.72 0.56 -4 -9 -3 79.63 2.6 5 -5 -3 63.71 2.23 5 -5 -2 189.3 3.88 5 -5 -1 338.26 5.19 5 -5 0 1.54 0.57 5 -5 1 15.28 1.15 -5 4 6 15.72 1.22 5 -4 -5 43.65 1.8 5 -4 -4 165.15 3.61 5 -4 -3 412.54 5.72 5 -4 -2 1145.16 9.64 5 -4 -1 210.66 4.16 5 -4 0 3.84 0.71 5 -4 1 20.11 1.34 5 -4 2 31.43 1.64 5 -4 3 80.53 2.49 -5 3 5 5.76 0.79 5 -3 -5 4.81 0.71 5 -3 -4 489.81 6.12 5 -3 -3 77.74 2.47 5 -3 -2 134.03 3.23 5 -3 -1 11.28 1.04 5 -3 1 45.52 1.94 5 -3 2 1.09 0.52 5 -3 3 19.13 1.27 5 -3 4 162.72 3.33 -5 2 8 19.38 1.29 -5 2 7 336.36 5.15 5 -2 -5 190.1 3.62 -5 2 5 194.86 3.81 5 -2 -4 370.44 5.11 5 -2 -3 85.71 2.52 5 -2 -2 42.44 1.8 5 -2 -1 3.95 0.68 5 -2 1 0.86 0.49 5 -2 2 138.62 3.19 5 -2 3 8.39 0.84 5 -2 4 0.11 0.39 5 -2 7 5.8 0.93 -5 1 9 -0.23 0.5 -5 1 8 23.94 1.5 -5 1 7 215.27 4.34 5 -1 -5 590.17 6.18 5 -1 -4 244.61 4.01 5 -1 -3 3.72 0.61 5 -1 -2 2.54 0.57 5 -1 -1 49.19 1.83 5 -1 1 131.74 2.99 5 -1 2 104.69 2.63 5 -1 3 37.51 1.6 5 -1 4 439.02 5.31 5 -1 4 446.02 6.49 5 -1 5 42.9 2.11 5 -1 6 226.14 4.88 5 -1 7 8.15 1.11 5 -1 8 230.38 4.78 -5 0 9 3.01 0.7 -5 0 8 0.05 0.5 5 0 -5 20.64 1.16 5 0 -4 165.12 3.24 5 0 -3 2.18 0.52 5 0 -2 393.79 4.84 5 0 -1 710.15 6.45 5 0 1 16.79 1.09 5 0 2 7.54 0.79 5 0 3 14.89 1.03 5 0 3 15.74 1.26 5 0 4 83.19 2.3 5 0 4 83.53 2.78 5 0 5 69.5 2.05 5 0 5 67.3 2.6 5 0 6 208.57 4.61 5 0 7 15.6 1.37 5 0 8 32.3 1.91 -5 -1 9 0.46 0.5 -5 -1 8 13.53 1.22 5 1 -5 108.24 2.53 5 1 -4 80.68 2.24 5 1 -3 152.6 3.03 5 1 -2 487.31 5.35 5 1 -1 2.58 0.6 5 1 0 39.54 1.58 5 1 1 1.1 0.5 5 1 2 188.54 3.43 5 1 3 306.15 4.29 5 1 3 300.17 5.05 5 1 4 66.84 2.03 5 1 4 68.27 2.49 5 1 5 406.77 4.98 5 1 5 418.04 6.18 5 1 6 934.52 9.56 5 1 7 0.52 0.62 5 1 8 89.69 3.14 5 1 9 15.53 1.38 -5 -2 9 139.71 3.56 -5 -2 8 176.21 4.06 -5 -2 7 68.2 2.56 5 2 -5 21.5 1.2 -5 -2 5 21.85 1.25 5 2 -4 14.15 1.02 5 2 -3 9.88 0.88 5 2 -2 183.38 3.38 5 2 -1 612.89 6.14 5 2 0 45.73 1.74 5 2 1 10.62 0.91 5 2 2 249.73 3.92 5 2 3 112.64 2.62 5 2 3 116.61 3.07 5 2 4 345.46 4.6 5 2 4 358.56 5.48 5 2 5 405.13 5.02 5 2 5 398.16 5.94 5 2 6 491.51 6.86 5 2 7 46.45 2.23 5 2 8 23.83 1.69 5 2 9 0.64 0.56 -5 -3 8 38.3 1.88 -5 -3 7 437.37 6.12 -5 -3 5 20.95 1.3 5 3 -4 100.5 2.64 -5 -3 4 100.04 2.75 5 3 -3 142.24 3.15 5 3 -2 2.89 0.63 5 3 -1 0.69 0.48 5 3 0 249.56 4.16 5 3 2 2.65 0.6 5 3 3 15.54 1.08 5 3 4 212 3.75 5 3 4 207.86 4.13 5 3 5 45.09 1.74 5 3 5 48.52 2.11 5 3 6 307.46 5.33 5 3 7 107.61 3.29 5 3 8 10.72 1.17 5 3 9 31.58 1.86 -5 -4 8 1.46 0.58 -5 -4 7 83.76 2.65 -5 -4 6 16.93 1.24 -5 -4 5 61.5 2.3 -5 -4 4 5.05 0.86 -5 -4 3 36.39 1.79 5 4 -2 62.89 2.21 -5 -4 2 65.92 2.35 5 4 -1 83.16 2.53 5 4 0 551.51 6.41 5 4 2 39.46 1.75 5 4 3 12.92 1.06 5 4 5 317.36 5.15 5 4 6 29.95 1.69 5 4 7 3.74 0.78 5 4 8 18.14 1.4 5 4 9 1.11 0.62 -5 -5 5 37.8 1.95 -5 -5 4 65.61 2.58 -5 -5 3 128.29 3.54 -5 -5 2 222.49 4.54 -5 -5 0 36.26 1.89 -5 -5 -1 14.27 1.24 -5 -5 -2 1.35 0.57 -5 -5 -3 197.5 3.82 -5 -5 -4 4.73 0.72 -5 -5 -5 0.08 0.42 5 5 7 43.12 1.89 -5 -6 5 68.91 2.59 -5 -6 4 494.67 7.34 -5 -6 3 514.93 7.41 -5 -6 2 171.3 4.27 -5 -6 0 11.78 1.28 -5 -6 -1 195.15 4.4 -5 -6 -2 30.28 1.73 -5 -6 -3 39.25 1.85 -5 -6 -4 87.51 2.66 -5 -7 4 1.27 0.71 -5 -7 3 67.11 2.8 -5 -7 2 361.46 6.56 -5 -7 0 125.42 3.8 -5 -7 -1 14.28 1.39 -5 -7 -2 5.06 0.91 -5 -7 -3 0.67 0.61 -5 -7 -4 16.68 1.28 -5 -8 2 0.12 0.63 -5 -8 0 507.09 7.58 -5 -8 -1 124.73 3.75 -5 -8 -2 0.17 0.65 -5 -8 -3 -0.15 0.55 6 -3 -4 3.81 0.67 6 -3 -3 2.64 0.64 6 -3 -2 69.01 2.41 6 -3 -1 396.3 5.76 6 -3 1 65.23 2.35 6 -3 2 14.51 1.14 6 -3 3 18.3 1.23 6 -2 -5 295.75 4.69 6 -2 -4 93.08 2.75 6 -2 -3 0.46 0.51 6 -2 -2 105.47 2.97 6 -2 -1 286.91 4.93 6 -2 1 22.17 1.43 6 -2 2 24.63 1.48 6 -2 3 4.47 0.72 6 -2 4 1.96 0.55 -6 1 7 655.74 7.34 6 -1 -5 24.83 1.41 6 -1 -4 92.11 2.75 6 -1 -3 152.86 3.55 6 -1 -2 0.09 0.49 6 -1 -1 33.06 1.69 6 -1 1 11.38 1.06 6 -1 2 0.82 0.54 6 -1 3 0.44 0.48 6 -1 4 60.3 2.13 -6 0 7 99.02 3.06 6 0 -5 346.18 4.99 6 0 -4 331.38 5.08 6 0 -3 169.94 3.65 6 0 -2 14.92 1.16 6 0 -1 100.94 2.84 6 0 1 8.88 0.97 6 0 2 16.61 1.25 6 0 3 0.35 0.46 6 0 4 24.3 1.39 6 1 -5 1.57 0.55 6 1 -4 92.73 2.71 6 1 -3 0.17 0.45 6 1 -2 5.58 0.79 6 1 -1 61.75 2.2 6 1 0 34.59 1.7 6 1 1 28.5 1.58 6 1 2 35.17 1.73 6 1 3 99.42 2.8 6 1 4 7.78 0.88 6 1 5 106.71 2.8 6 1 6 247.12 5.22 6 1 7 13.97 1.33 -6 -2 7 8.83 1.04 -6 -2 5 853.85 7.97 6 2 -4 70.39 2.4 6 2 -3 326.6 5.11 6 2 -2 136.93 3.3 6 2 -1 7.19 0.88 6 2 0 262.85 4.54 6 2 1 1.17 0.56 6 2 2 0.68 0.52 6 2 3 3.24 0.69 6 2 4 1375.32 10.41 6 2 5 557.29 6.47 6 2 6 252.36 5.26 6 2 7 117.41 3.61 6 2 8 58.01 2.49 -6 -3 7 172.48 3.85 -6 -3 5 351.56 5.29 6 3 -4 18.29 1.3 -6 -3 4 20.81 1.43 6 3 -3 96.69 2.87 6 3 -2 32.3 1.72 6 3 -1 179.63 3.92 6 3 0 29.92 1.67 6 3 2 67.76 2.44 6 3 3 153.21 3.59 6 3 4 100.31 2.86 6 3 5 418.83 5.66 6 3 7 63.42 2.64 6 3 8 1.32 0.64 -6 -4 6 86.06 2.7 -6 -4 5 121.78 3.28 -6 -4 4 1.35 0.66 -6 -4 3 187.49 4.18 6 4 -2 36.85 1.88 -6 -4 2 41.28 2.01 6 4 -1 89.37 2.88 6 4 0 88.75 2.93 6 4 2 85.85 2.84 6 4 3 30.8 1.7 -6 -5 5 166.85 3.94 -6 -5 4 32 1.87 -6 -5 3 0.06 0.61 -6 -5 2 47.06 2.24 -6 -5 1 0.23 0.63 -6 -5 0 3.87 0.82 -6 -5 -1 41.02 2.12 -6 -5 -2 81.13 2.81 -6 -5 -3 255.58 4.64 -6 -5 -4 0.29 0.46 -6 -6 4 0.42 0.63 -6 -6 3 82.86 3.05 -6 -6 2 2.16 0.8 -6 -6 0 112.64 3.61 -6 -6 -1 29.55 1.89 -6 -6 -2 0.06 0.59 -6 -6 -3 42.87 1.99 -6 -6 -4 40.16 1.8 -6 -7 3 21.82 1.6 -6 -7 2 13.15 1.4 -6 -7 0 84.31 3.23 -6 -7 -1 49.9 2.47 -6 -7 -2 113.31 3.45 -6 -7 -3 15.56 1.28 -6 -7 -4 22.85 1.4 -6 -8 0 1.23 0.77 -6 -8 -1 150.81 4.16 -6 -8 -2 247.19 5 7 -2 -2 27.62 1.58 7 -2 -1 107.01 3.04 7 -1 -4 66.4 2.31 7 -1 -3 3.04 0.71 7 -1 -2 27.6 1.61 7 -1 -1 0.35 0.55 7 -1 1 1.92 0.65 7 -1 2 28.18 1.59 7 -1 3 39.44 1.76 7 0 -4 210.8 4.17 7 0 -3 115.14 3.2 7 0 -2 36.95 1.84 7 0 -1 28.03 1.65 7 0 1 6.84 0.94 7 0 2 238.17 4.56 7 0 3 23.79 1.44 7 0 4 6.03 0.8 7 1 -4 186.73 4.02 7 1 -3 55.29 2.26 7 1 -2 55.44 2.25 7 1 -1 2.34 0.67 7 1 0 397.24 5.99 7 1 1 231.99 4.64 7 1 2 39.85 1.95 7 1 3 10.99 1.07 7 1 4 50.55 2.06 7 2 -4 65.34 2.41 7 2 -3 117.67 3.29 7 2 -2 22.3 1.49 7 2 -1 70.55 2.6 7 2 0 39.53 2 7 2 1 55.65 2.38 7 2 2 41.75 2.07 7 2 3 11.44 1.13 7 2 4 25.79 1.56 7 3 -4 6.88 0.89 -7 -3 4 6.32 0.92 7 3 -3 3.44 0.77 7 3 -2 46.44 2.13 7 3 -1 51.13 2.25 7 3 0 113.71 3.37 7 3 1 109.66 3.37 7 3 2 18.93 1.48 7 3 3 15.25 1.29 7 3 4 18.21 1.34 -7 -4 4 122.39 3.36 -7 -4 3 3.39 0.77 -7 -4 2 17.71 1.42 7 4 -1 5.4 0.94 7 4 0 26.03 1.7 7 4 2 435.85 6.66 7 4 3 74.96 2.71 -7 -5 4 57.26 2.34 -7 -5 3 147.87 3.81 -7 -5 2 0.06 0.55 -7 -5 1 0.81 0.6 -7 -5 0 1.27 0.73 -7 -5 -1 7.87 1.13 -7 -5 -2 16.16 1.41 -7 -5 -3 235.35 4.66 -7 -5 -4 110.98 3.03 -7 -6 2 205.58 4.6 -7 -6 1 97.33 3.28 -7 -6 0 46.02 2.35 -7 -6 -1 517.82 7.62 -7 -6 -2 84.01 2.98 -7 -6 -3 -0.3 0.57 -7 -6 -4 49.35 1.99 -7 -7 0 104.02 3.44 -7 -7 -1 8.28 1.13 -7 -7 -2 51.06 2.31 8 2 -1 2.57 0.69 8 2 0 6.22 0.97 8 2 1 22.26 1.55 8 3 -1 90.92 2.94 8 3 0 151 3.84 8 3 1 1.54 0.66 8 3 2 81.22 2.81 -8 -4 1 6.44 0.97 _iucr_refine_instructions_details ; TITL wit_exp_75_a.res in P-1 wit_exp_75.res created by SHELXL-2018/3 at 10:13:41 on 04-Feb-2023 REM Old TITL wit_exp_75 in P-1 REM SHELXT solution in P-1: R1 0.116, Rweak 0.005, Alpha 0.058 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C23 N O CELL 1.54184 8.0541 9.3301 11.8454 81.01 89.182 72.271 ZERR 16 0.0004 0.0005 0.0006 0.004 0.004 0.005 LATT 1 SFAC C H N O UNIT 46 38 2 2 L.S. 4 PLAN 1 SIZE 0.25 0.15 0.2 BOND list 4 fmap 2 acta REM REM REM WGHT 0.054600 0.153500 FVAR 1.07303 O001 4 0.432759 0.634438 0.753035 11.00000 0.02209 0.01919 = 0.02244 -0.00320 0.00596 -0.00403 N002 3 0.393195 0.879674 0.671923 11.00000 0.02269 0.02220 = 0.02855 -0.00425 0.00503 -0.00574 C003 1 0.098179 0.973578 0.752403 11.00000 0.02404 0.01673 = 0.02051 -0.00043 0.00484 -0.00744 C004 1 0.584888 0.672225 0.580855 11.00000 0.01621 0.02202 = 0.02278 -0.00570 0.00136 -0.00690 C005 1 0.467170 0.739381 0.667029 11.00000 0.01833 0.02131 = 0.02318 0.00130 -0.00152 -0.00810 C006 1 0.279308 0.494445 0.960206 11.00000 0.01838 0.02483 = 0.02017 -0.00083 -0.00005 -0.00647 C007 1 0.630720 0.764779 0.489492 11.00000 0.02039 0.01996 = 0.02775 -0.00355 -0.00015 -0.00530 AFIX 43 H007 2 0.585790 0.870234 0.482793 11.00000 -1.20000 AFIX 0 C008 1 0.742252 0.700716 0.409106 11.00000 0.02223 0.02743 = 0.02035 0.00039 0.00160 -0.00940 AFIX 43 H008 2 0.771596 0.763957 0.348649 11.00000 -1.20000 AFIX 0 C009 1 0.254136 0.655471 0.915814 11.00000 0.02236 0.02503 = 0.02111 -0.00647 0.00347 -0.00539 AFIX 43 H009 2 0.180399 0.723858 0.957640 11.00000 -1.20000 AFIX 0 C00A 1 0.008527 0.950811 0.660880 11.00000 0.02953 0.02220 = 0.02494 -0.00653 0.00419 -0.00492 AFIX 43 H00A 2 0.068439 0.886612 0.611141 11.00000 -1.20000 AFIX 0 C00B 1 0.007200 1.072119 0.824180 11.00000 0.02604 0.02434 = 0.02273 -0.00561 0.00195 -0.00822 AFIX 43 H00B 2 0.065660 1.089624 0.885235 11.00000 -1.20000 AFIX 0 C00C 1 0.765373 0.451863 0.507989 11.00000 0.02237 0.01977 = 0.02958 -0.00434 0.00147 -0.00558 AFIX 43 H00C 2 0.810182 0.346391 0.514784 11.00000 -1.20000 AFIX 0 C00D 1 0.368704 0.374354 0.903021 11.00000 0.02275 0.02679 = 0.02327 -0.00169 0.00533 -0.00622 AFIX 43 H00D 2 0.421103 0.395087 0.834515 11.00000 -1.20000 AFIX 0 C00E 1 0.319962 0.718996 0.825390 11.00000 0.01787 0.02327 = 0.02043 -0.00708 0.00093 -0.00432 C00F 1 0.653982 0.514693 0.588835 11.00000 0.02054 0.02316 = 0.02358 -0.00100 0.00423 -0.00762 AFIX 43 H00F 2 0.624661 0.451391 0.649260 11.00000 -1.20000 AFIX 0 C00G 1 0.289876 0.885724 0.776355 11.00000 0.02421 0.02108 = 0.02253 -0.00491 0.00404 -0.00664 AFIX 13 H00G 2 0.338519 0.933307 0.830286 11.00000 -1.20000 AFIX 0 C00H 1 -0.170318 1.144840 0.805700 11.00000 0.02830 0.02493 = 0.02873 -0.00835 0.00652 -0.00601 AFIX 43 H00H 2 -0.230111 1.211307 0.853996 11.00000 -1.20000 AFIX 0 C00I 1 0.812317 0.542647 0.416431 11.00000 0.01590 0.02576 = 0.02233 -0.00544 -0.00025 -0.00664 C00J 1 -0.168985 1.022516 0.642749 11.00000 0.03123 0.02791 = 0.02625 -0.00282 -0.00266 -0.00940 AFIX 43 H00J 2 -0.227784 1.005840 0.581496 11.00000 -1.20000 AFIX 0 C00K 1 -0.258354 1.118741 0.715789 11.00000 0.02160 0.02297 = 0.03028 -0.00076 0.00208 -0.00414 AFIX 43 H00K 2 -0.377812 1.165961 0.704429 11.00000 -1.20000 AFIX 0 C00L 1 0.379803 0.226280 0.947049 11.00000 0.02609 0.02100 = 0.03616 -0.00503 0.00536 -0.00433 AFIX 43 H00L 2 0.438798 0.148106 0.907623 11.00000 -1.20000 AFIX 0 C00M 1 0.204664 0.456826 1.063153 11.00000 0.02988 0.02897 = 0.02625 -0.00666 0.00571 -0.00739 AFIX 43 H00M 2 0.144123 0.534170 1.102856 11.00000 -1.20000 AFIX 0 C00N 1 0.304363 0.192095 1.049213 11.00000 0.02447 0.02460 = 0.03580 0.00413 -0.00005 -0.00837 AFIX 43 H00N 2 0.311835 0.091652 1.078086 11.00000 -1.20000 AFIX 0 C00O 1 0.218459 0.307346 1.107647 11.00000 0.02965 0.03587 = 0.02458 -0.00015 0.00715 -0.01163 AFIX 43 H00O 2 0.169473 0.285007 1.177193 11.00000 -1.20000 AFIX 0 C00P 1 0.934708 0.473219 0.329138 11.00000 0.02571 0.03068 = 0.02772 -0.00596 0.00229 -0.00852 AFIX 137 H00E 2 0.875956 0.428153 0.281532 11.00000 -1.50000 H00I 2 1.034309 0.396211 0.367262 11.00000 -1.50000 H00P 2 0.972158 0.550878 0.282774 11.00000 -1.50000 AFIX 0 HKLF 4 REM wit_exp_75_a.res in P-1 REM wR2 = 0.0793, GooF = S = 1.056, Restrained GooF = 1.056 for all data REM R1 = 0.0301 for 1364 Fo > 4sig(Fo) and 0.0316 for all 1462 data REM 227 parameters refined using 0 restraints END WGHT 0.0546 0.1535 REM Highest difference peak 0.174, deepest hole -0.171, 1-sigma level 0.036 Q1 1 0.1445 0.7688 1.0070 11.00000 0.05 0.17 REM The information below was added by Olex2. REM REM R1 = 0.0301 for 1364 Fo > 4sig(Fo) and 0.0316 for all 1752 data REM 227 parameters refined using n/a restraints REM Highest difference peak 0.17, deepest hole -0.17 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0316 REM R1_gt = 0.0301 REM wR_ref = 0.0793 REM GOOF = 1.056 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 1752 REM Reflections_gt = 1364 REM Parameters = 227 REM Hole = -0.17 REM Peak = 0.17 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.254 _oxdiff_exptl_absorpt_empirical_full_min 0.821