data_tx801_compound_4i _audit_creation_date 2019-05-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2017/1' _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 'C15 H8 Br N O' _chemical_formula_sum 'C15 H8 Br N O' _chemical_formula_weight 298.13 _chemical_melting_point ? _chemical_oxdiff_usercomment 'C H N O Br' 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' 'Br' 'Br' -0.6763 1.2805 '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 7.3045(3) _cell_length_b 7.6279(4) _cell_length_c 11.8666(4) _cell_angle_alpha 78.431(4) _cell_angle_beta 87.969(3) _cell_angle_gamma 62.900(5) _cell_volume 575.45(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4256 _cell_measurement_temperature 109.99(10) _cell_measurement_theta_max 74.1760 _cell_measurement_theta_min 3.7870 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 4.737 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68595 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.721 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 296 _exptl_crystal_size_max 0.227 _exptl_crystal_size_mid 0.152 _exptl_crystal_size_min 0.122 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_av_unetI/netI 0.0266 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 6550 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.292 _diffrn_reflns_theta_min 3.810 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 109.99(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.963 _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 -84.00 6.00 0.50 0.05 -- -47.20 105.00 -30.00 180 2 \w 0.00 84.00 0.50 0.05 -- 47.20-105.00-130.00 168 3 \w -111.00 -26.00 0.50 0.05 -- -99.00 105.00 -30.00 170 4 \w -158.00 -81.00 0.50 0.05 -- -99.00-105.00-130.00 154 5 \w 77.00 108.00 0.50 0.05 -- 103.25-105.00-130.00 62 6 \w 42.00 75.00 0.50 0.05 -- 103.25-105.00-130.00 66 7 \w -114.00 -76.00 0.50 0.05 -- -47.20-125.00 60.00 76 8 \w -118.00 -72.00 0.50 0.05 -- -47.20-125.00 30.00 92 9 \w 18.00 45.00 0.50 0.05 -- 47.20-125.00 120.00 54 10 \w 50.00 95.00 0.50 0.05 -- 47.20-125.00 120.00 90 11 \w -24.00 54.00 0.50 0.05 -- 47.20 -38.00 -60.00 156 12 \w 33.00 116.00 0.50 0.05 -- 47.20 57.00 -90.00 166 13 \w -138.00 -92.00 0.50 0.05 -- -99.00 -45.00-120.00 92 14 \w -167.00-142.00 0.50 0.05 -- -99.00 -45.00-120.00 50 15 \w -101.00 -26.00 0.50 0.05 -- -99.00 125.00 90.00 150 16 \w -113.00 -40.00 0.50 0.05 -- -99.00 61.00 90.00 146 17 \w -66.00 -28.00 0.50 0.05 -- -99.00 125.00 60.00 76 18 \w -167.00 -82.00 0.50 0.05 -- -99.00 -61.00 -90.00 170 19 \w -146.00 -89.00 0.50 0.05 -- -99.00 -45.00 -60.00 114 20 \w -116.00 -84.00 0.50 0.05 -- -99.00 125.00 60.00 64 21 \w 31.00 125.00 0.50 0.05 -- 103.25 -77.00-150.00 188 22 \w 34.00 116.00 0.50 0.05 -- 103.25 -45.00 30.00 164 23 \w 139.00 165.00 0.50 0.05 -- 103.25 77.00 -60.00 52 24 \w 71.00 126.00 0.50 0.05 -- 103.25 -77.00 -60.00 110 25 \w 31.00 57.00 0.50 0.05 -- 103.25 -77.00 -60.00 52 26 \w 83.00 131.00 0.50 0.05 -- 103.25 77.00 -60.00 96 27 \w 116.00 142.00 0.50 0.05 -- 103.25 45.00 -60.00 52 28 \w 74.00 119.00 0.50 0.05 -- 103.25 -61.00 90.00 90 29 \w 96.00 129.00 0.50 0.05 -- 103.25 105.00 -30.00 66 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.2298847000 _diffrn_orient_matrix_UB_12 -0.0710569000 _diffrn_orient_matrix_UB_13 -0.0213483000 _diffrn_orient_matrix_UB_21 0.0437609000 _diffrn_orient_matrix_UB_22 -0.0012321000 _diffrn_orient_matrix_UB_23 0.1262789000 _diffrn_orient_matrix_UB_31 0.0399939000 _diffrn_orient_matrix_UB_32 -0.2207526000 _diffrn_orient_matrix_UB_33 0.0350822000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet R (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2132 _reflns_number_total 2258 _reflns_odcompleteness_completeness 99.86 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _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 1.171.40.14e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)' _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 0.370 _refine_diff_density_min -0.505 _refine_diff_density_rms 0.083 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 2258 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0241 _refine_ls_restrained_S_all 1.116 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+0.6029P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.0654 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C9(H9), C11(H11), C2(H2), C13(H13), C8(H8), C5(H5), C3(H3), C4(H4) ; _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 Br1 Br 1.04307(3) 0.11228(3) 0.86175(2) 0.02423(9) Uani 1 1 d . . . . . O1 O 0.2911(2) 1.0603(2) 0.28555(15) 0.0263(4) Uani 1 1 d . . . . . N1 N 0.6949(3) 0.5769(3) 0.38472(15) 0.0173(4) Uani 1 1 d . . . . . C1 C 0.5277(3) 0.7657(3) 0.21131(19) 0.0196(4) Uani 1 1 d . . . . . C14 C 0.5432(3) 0.7554(3) 0.40943(19) 0.0186(4) Uani 1 1 d . . . . . C6 C 0.6886(3) 0.5806(3) 0.26535(18) 0.0181(4) Uani 1 1 d . . . . . C12 C 0.7086(3) 0.5481(3) 0.57658(19) 0.0184(4) Uani 1 1 d . . . . . C9 C 1.0291(3) 0.1573(3) 0.61826(19) 0.0201(4) Uani 1 1 d . . . . . H9 H 1.134765 0.025972 0.634977 0.024 Uiso 1 1 calc R . . . . C11 C 0.7824(3) 0.4513(3) 0.69034(19) 0.0202(4) Uani 1 1 d . . . . . H11 H 0.727637 0.515219 0.751316 0.024 Uiso 1 1 calc R . . . . C2 C 0.4844(3) 0.8098(3) 0.0941(2) 0.0232(5) Uani 1 1 d . . . . . H2 H 0.376742 0.932053 0.058312 0.028 Uiso 1 1 calc R . . . . C13 C 0.5478(3) 0.7439(3) 0.52609(19) 0.0192(4) Uani 1 1 d . . . . . H13 H 0.463206 0.843515 0.564998 0.023 Uiso 1 1 calc R . . . . C8 C 0.9615(3) 0.2522(3) 0.50545(19) 0.0191(4) Uani 1 1 d . . . . . H8 H 1.022155 0.188844 0.445042 0.023 Uiso 1 1 calc R . . . . C15 C 0.4304(3) 0.8880(3) 0.29996(19) 0.0200(4) Uani 1 1 d . . . . . C7 C 0.7985(3) 0.4469(3) 0.48494(18) 0.0166(4) Uani 1 1 d . . . . . C10 C 0.9396(3) 0.2573(3) 0.70871(19) 0.0198(4) Uani 1 1 d . . . . . C5 C 0.8109(3) 0.4380(3) 0.2036(2) 0.0223(5) Uani 1 1 d . . . . . H5 H 0.918402 0.315813 0.239563 0.027 Uiso 1 1 calc R . . . . C3 C 0.6048(4) 0.6680(4) 0.0303(2) 0.0286(5) Uani 1 1 d . . . . . H3 H 0.577882 0.694906 -0.049026 0.034 Uiso 1 1 calc R . . . . C4 C 0.7661(4) 0.4850(4) 0.0851(2) 0.0269(5) Uani 1 1 d . . . . . H4 H 0.845930 0.392066 0.041114 0.032 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 Br1 0.02373(14) 0.02971(15) 0.01761(13) -0.00197(9) -0.00014(9) -0.01192(10) O1 0.0207(8) 0.0211(8) 0.0304(9) -0.0051(7) 0.0000(7) -0.0038(6) N1 0.0169(8) 0.0166(8) 0.0180(9) -0.0051(7) 0.0036(7) -0.0069(7) C1 0.0161(10) 0.0202(10) 0.0234(11) -0.0040(8) 0.0017(8) -0.0093(8) C14 0.0160(10) 0.0165(10) 0.0237(11) -0.0066(8) 0.0044(8) -0.0071(8) C6 0.0179(10) 0.0228(10) 0.0164(10) -0.0036(8) 0.0017(8) -0.0120(8) C12 0.0171(10) 0.0206(10) 0.0210(11) -0.0072(8) 0.0050(8) -0.0108(8) C9 0.0167(10) 0.0182(10) 0.0243(11) -0.0039(8) 0.0019(8) -0.0073(8) C11 0.0212(10) 0.0235(11) 0.0205(11) -0.0083(9) 0.0059(8) -0.0129(9) C2 0.0204(11) 0.0243(11) 0.0229(11) 0.0000(9) -0.0023(9) -0.0104(9) C13 0.0176(10) 0.0183(10) 0.0231(11) -0.0075(8) 0.0059(8) -0.0086(8) C8 0.0183(10) 0.0203(10) 0.0199(10) -0.0075(8) 0.0051(8) -0.0089(8) C15 0.0156(10) 0.0225(11) 0.0237(11) -0.0040(9) 0.0012(8) -0.0105(9) C7 0.0154(9) 0.0194(10) 0.0169(10) -0.0044(8) 0.0033(8) -0.0095(8) C10 0.0189(10) 0.0246(11) 0.0194(10) -0.0037(8) 0.0029(8) -0.0133(9) C5 0.0231(11) 0.0184(10) 0.0238(11) -0.0053(9) 0.0018(9) -0.0078(9) C3 0.0333(13) 0.0361(13) 0.0191(11) -0.0067(10) 0.0005(10) -0.0178(11) C4 0.0323(12) 0.0261(11) 0.0227(12) -0.0100(9) 0.0041(10) -0.0120(10) _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 Br1 C10 1.903(2) . ? O1 C15 1.223(3) . ? N1 C14 1.389(3) . ? N1 C6 1.413(3) . ? N1 C7 1.370(3) . ? C1 C6 1.402(3) . ? C1 C2 1.376(3) . ? C1 C15 1.489(3) . ? C14 C13 1.370(3) . ? C14 C15 1.476(3) . ? C6 C5 1.381(3) . ? C12 C11 1.395(3) . ? C12 C13 1.436(3) . ? C12 C7 1.426(3) . ? C9 H9 0.9300 . ? C9 C8 1.376(3) . ? C9 C10 1.409(3) . ? C11 H11 0.9300 . ? C11 C10 1.377(3) . ? C2 H2 0.9300 . ? C2 C3 1.390(3) . ? C13 H13 0.9300 . ? C8 H8 0.9300 . ? C8 C7 1.396(3) . ? C5 H5 0.9300 . ? C5 C4 1.391(3) . ? C3 H3 0.9300 . ? C3 C4 1.397(4) . ? C4 H4 0.9300 . ? 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 C14 N1 C6 110.85(18) . . ? C7 N1 C14 109.72(17) . . ? C7 N1 C6 139.33(18) . . ? C6 C1 C15 108.76(19) . . ? C2 C1 C6 120.6(2) . . ? C2 C1 C15 130.6(2) . . ? N1 C14 C15 108.03(18) . . ? C13 C14 N1 109.43(19) . . ? C13 C14 C15 142.5(2) . . ? C1 C6 N1 108.01(18) . . ? C5 C6 N1 130.3(2) . . ? C5 C6 C1 121.7(2) . . ? C11 C12 C13 132.6(2) . . ? C11 C12 C7 119.90(19) . . ? C7 C12 C13 107.45(19) . . ? C8 C9 H9 119.7 . . ? C8 C9 C10 120.6(2) . . ? C10 C9 H9 119.7 . . ? C12 C11 H11 121.3 . . ? C10 C11 C12 117.3(2) . . ? C10 C11 H11 121.3 . . ? C1 C2 H2 120.7 . . ? C1 C2 C3 118.7(2) . . ? C3 C2 H2 120.7 . . ? C14 C13 C12 106.62(18) . . ? C14 C13 H13 126.7 . . ? C12 C13 H13 126.7 . . ? C9 C8 H8 121.2 . . ? C9 C8 C7 117.58(19) . . ? C7 C8 H8 121.2 . . ? O1 C15 C1 128.1(2) . . ? O1 C15 C14 127.6(2) . . ? C14 C15 C1 104.30(17) . . ? N1 C7 C12 106.76(17) . . ? N1 C7 C8 131.51(19) . . ? C8 C7 C12 121.7(2) . . ? C9 C10 Br1 117.29(16) . . ? C11 C10 Br1 119.86(17) . . ? C11 C10 C9 122.8(2) . . ? C6 C5 H5 121.5 . . ? C6 C5 C4 117.1(2) . . ? C4 C5 H5 121.5 . . ? C2 C3 H3 120.0 . . ? C2 C3 C4 120.1(2) . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 121.9(2) . . ? C5 C4 H4 119.1 . . ? C3 C4 H4 119.1 . . ? _shelx_res_file ; TITL tx801_a.res in P-1 tx801.res created by SHELXL-2017/1 at 14:57:08 on 24-May-2019 REM Old TITL TX801 in P1 #1 REM SHELXT solution in P-1 REM R1 0.236, Rweak 0.035, Alpha 0.075, Orientation as input REM Formula found by SHELXT: C15 N O Br CELL 1.54184 7.3045 7.6279 11.8666 78.431 87.969 62.9 ZERR 2 0.0003 0.0004 0.0004 0.004 0.003 0.005 LATT 1 SFAC C H Br N O UNIT 30 16 2 2 2 L.S. 4 PLAN 20 BOND $H list 4 fmap 2 ACTA OMIT 2 -2 10 OMIT -5 1 10 OMIT 2 1 13 OMIT -7 -3 7 OMIT -7 -7 3 OMIT -5 0 9 REM REM REM WGHT 0.027200 0.602900 FVAR 0.66620 BR1 3 1.043070 0.112284 0.861746 11.00000 0.02373 0.02971 = 0.01761 -0.00197 -0.00014 -0.01192 O1 5 0.291073 1.060344 0.285554 11.00000 0.02069 0.02108 = 0.03044 -0.00514 -0.00004 -0.00378 N1 4 0.694925 0.576900 0.384724 11.00000 0.01692 0.01656 = 0.01803 -0.00514 0.00359 -0.00693 C1 1 0.527655 0.765739 0.211313 11.00000 0.01614 0.02025 = 0.02337 -0.00397 0.00168 -0.00929 C14 1 0.543193 0.755389 0.409432 11.00000 0.01596 0.01652 = 0.02372 -0.00662 0.00440 -0.00713 C6 1 0.688633 0.580579 0.265351 11.00000 0.01790 0.02282 = 0.01639 -0.00359 0.00172 -0.01198 C12 1 0.708613 0.548065 0.576580 11.00000 0.01709 0.02060 = 0.02097 -0.00717 0.00503 -0.01076 C9 1 1.029096 0.157256 0.618264 11.00000 0.01667 0.01817 = 0.02431 -0.00393 0.00189 -0.00733 AFIX 43 H9 2 1.134765 0.025972 0.634977 11.00000 -1.20000 AFIX 0 C11 1 0.782427 0.451259 0.690342 11.00000 0.02120 0.02350 = 0.02046 -0.00832 0.00586 -0.01285 AFIX 43 H11 2 0.727637 0.515219 0.751316 11.00000 -1.20000 AFIX 0 C2 1 0.484388 0.809811 0.094096 11.00000 0.02043 0.02431 = 0.02294 0.00005 -0.00228 -0.01040 AFIX 43 H2 2 0.376742 0.932053 0.058312 11.00000 -1.20000 AFIX 0 C13 1 0.547769 0.743909 0.526089 11.00000 0.01762 0.01829 = 0.02309 -0.00747 0.00586 -0.00856 AFIX 43 H13 2 0.463206 0.843515 0.564998 11.00000 -1.20000 AFIX 0 C8 1 0.961468 0.252170 0.505447 11.00000 0.01833 0.02034 = 0.01992 -0.00755 0.00505 -0.00888 AFIX 43 H8 2 1.022155 0.188844 0.445042 11.00000 -1.20000 AFIX 0 C15 1 0.430401 0.887972 0.299959 11.00000 0.01563 0.02252 = 0.02367 -0.00401 0.00120 -0.01049 C7 1 0.798488 0.446936 0.484939 11.00000 0.01542 0.01940 = 0.01695 -0.00438 0.00334 -0.00955 C10 1 0.939602 0.257284 0.708709 11.00000 0.01890 0.02456 = 0.01936 -0.00374 0.00293 -0.01327 C5 1 0.810884 0.437963 0.203558 11.00000 0.02305 0.01844 = 0.02379 -0.00528 0.00178 -0.00779 AFIX 43 H5 2 0.918402 0.315813 0.239563 11.00000 -1.20000 AFIX 0 C3 1 0.604791 0.667970 0.030263 11.00000 0.03334 0.03611 = 0.01907 -0.00666 0.00054 -0.01779 AFIX 43 H3 2 0.577882 0.694906 -0.049026 11.00000 -1.20000 AFIX 0 C4 1 0.766145 0.485035 0.085070 11.00000 0.03231 0.02614 = 0.02266 -0.01001 0.00405 -0.01196 AFIX 43 H4 2 0.845930 0.392066 0.041114 11.00000 -1.20000 AFIX 0 HKLF 4 REM tx801_a.res in P-1 REM R1 = 0.0241 for 2132 Fo > 4sig(Fo) and 0.0296 for all 2258 data REM 163 parameters refined using 0 restraints END WGHT 0.0273 0.5997 REM Highest difference peak 0.370, deepest hole -0.505, 1-sigma level 0.083 Q1 1 0.6074 0.7116 -0.0399 11.00000 0.05 0.37 Q2 1 1.2083 0.0557 0.9385 11.00000 0.05 0.35 Q3 1 0.8446 0.3340 0.2224 11.00000 0.05 0.34 Q4 1 1.0427 -0.0618 0.9128 11.00000 0.05 0.34 Q5 1 0.7069 0.5653 0.3254 11.00000 0.05 0.34 Q6 1 0.5980 0.6582 0.2390 11.00000 0.05 0.34 Q7 1 0.9483 0.1864 0.6641 11.00000 0.05 0.33 Q8 1 0.4746 0.8306 0.2554 11.00000 0.05 0.32 Q9 1 0.8341 0.3389 0.7005 11.00000 0.05 0.30 Q10 1 0.8684 0.3435 0.4880 11.00000 0.05 0.29 Q11 1 1.1825 -0.0506 0.9150 11.00000 0.05 0.28 Q12 1 0.7628 0.7201 0.1982 11.00000 0.05 0.28 Q13 1 1.0854 -0.0516 0.8383 11.00000 0.05 0.28 Q14 1 0.7120 0.4981 0.2346 11.00000 0.05 0.28 Q15 1 0.7448 0.4923 0.5404 11.00000 0.05 0.27 Q16 1 0.6672 0.6627 0.3898 11.00000 0.05 0.27 Q17 1 1.2053 0.0302 0.6206 11.00000 0.05 0.27 Q18 1 0.5044 0.8451 0.3582 11.00000 0.05 0.27 Q19 1 0.9024 0.2489 0.8813 11.00000 0.05 0.27 Q20 1 0.5566 0.7348 0.0579 11.00000 0.05 0.27 ; _shelx_res_checksum 12780 _shelx_hkl_file 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-3 8 297.40 9.99 0 -3 8 325.52 9.95 0 -3 8 320.30 10.53 0 -3 8 309.31 9.90 0 -3 9 536.81 14.73 0 -3 9 559.25 15.50 0 -3 10 20.63 2.03 0 -3 11 75.63 3.43 0 -3 12 145.63 4.35 0 -2 -5 1236.80 26.13 0 -2 -4 824.81 17.85 0 -2 -3 1043.65 22.32 0 -2 -3 1054.36 22.37 0 -2 -2 718.11 15.69 0 -2 -2 720.21 15.74 0 -2 -2 723.60 15.65 0 -2 -1 1216.60 25.32 0 -2 -1 1220.31 25.39 0 -2 -1 1169.25 25.06 0 -2 -1 1200.91 25.32 0 -2 0 32.59 1.59 0 -2 0 33.77 1.40 0 -2 1 441.23 10.33 0 -2 1 465.54 10.25 0 -2 1 461.95 10.50 0 -2 2 2640.63 54.82 0 -2 2 2702.85 55.02 0 -2 3 382.29 8.84 0 -2 3 387.31 9.55 0 -2 4 80.10 3.25 0 -2 4 76.91 2.42 0 -2 5 491.88 12.30 0 -2 5 481.47 12.16 0 -2 6 359.29 9.99 0 -2 6 348.45 9.85 0 -2 6 357.53 9.38 0 -2 6 354.75 10.04 0 -2 6 362.81 9.74 0 -2 7 125.69 5.14 0 -2 7 125.63 5.10 0 -2 7 124.01 4.55 0 -2 7 127.81 5.24 0 -2 8 30.49 2.59 0 -2 8 30.70 2.53 0 -2 9 248.51 9.04 0 -2 9 259.04 8.61 0 -2 10 234.74 8.12 0 -2 10 245.24 8.71 0 -2 11 3.16 1.07 0 -2 11 2.15 1.11 0 -2 12 191.35 6.05 0 -2 12 174.89 6.15 0 -2 13 171.96 4.77 0 -2 13 152.96 4.81 0 -1 -4 695.60 14.50 0 -1 -3 0.87 0.41 0 -1 -3 0.87 0.46 0 -1 -2 2.33 0.49 0 -1 -2 3.29 0.56 0 -1 -1 5070.72 102.48 0 -1 -1 5063.69 102.50 0 -1 -1 5081.29 102.46 0 -1 0 9.44 0.53 0 -1 1 525.17 11.27 0 -1 1 514.45 11.10 0 -1 1 538.73 11.15 0 -1 1 516.12 11.17 0 -1 2 1085.52 22.51 0 -1 2 1052.19 22.14 0 -1 2 1081.38 22.05 0 -1 2 1064.42 22.15 0 -1 3 1049.03 22.28 0 -1 3 1042.66 21.50 0 -1 3 1049.23 21.96 0 -1 4 895.39 19.92 0 -1 4 927.15 19.66 0 -1 5 34.26 1.95 0 -1 5 34.35 1.80 0 -1 6 499.77 12.60 0 -1 6 522.17 12.41 0 -1 7 1201.19 27.24 0 -1 7 1188.74 27.18 0 -1 7 1170.15 26.44 0 -1 8 5.17 0.98 0 -1 8 5.11 1.18 0 -1 8 5.07 1.31 0 -1 8 4.74 1.16 0 -1 9 76.75 4.06 0 -1 9 85.86 4.56 0 -1 9 81.57 4.18 0 -1 10 469.18 13.07 0 -1 10 452.83 13.28 0 -1 10 446.38 12.78 0 -1 11 213.40 7.67 0 -1 11 219.25 7.80 0 -1 12 1.32 0.98 0 -1 12 1.05 0.92 0 -1 13 172.11 5.41 0 -1 13 151.43 5.14 0 0 1 26.93 0.72 0 0 2 67.53 1.73 0 0 3 592.06 12.47 0 0 4 317.59 7.29 0 0 4 343.78 7.93 0 0 5 542.57 12.16 0 0 5 594.54 13.10 0 0 6 25.44 1.25 0 0 6 27.48 1.88 0 0 7 693.16 16.19 0 0 7 638.54 15.92 0 0 8 371.28 10.27 0 0 8 367.09 10.35 0 0 8 350.49 10.12 0 0 8 343.91 9.55 0 0 9 95.70 4.35 0 0 9 102.96 4.67 0 0 9 92.56 4.48 0 0 9 92.29 4.46 0 0 9 91.59 4.01 0 0 10 0.92 0.80 0 0 10 1.43 0.99 0 0 10 0.82 1.02 0 0 10 1.62 1.00 0 0 11 353.67 10.80 0 0 11 375.04 11.25 0 0 12 169.95 6.50 0 0 12 157.14 5.90 0 0 12 169.99 6.46 0 0 13 22.03 1.96 0 0 13 16.91 1.54 0 0 14 188.15 5.49 0 1 1 4933.93 99.62 0 1 2 2.24 0.56 0 1 3 0.70 0.71 0 1 4 672.77 15.12 0 1 5 1439.56 31.00 0 1 6 16.47 1.04 0 1 7 265.36 7.78 0 1 8 970.80 22.39 0 1 9 105.98 4.94 0 1 9 103.23 4.41 0 1 9 101.04 4.38 0 1 10 8.88 1.48 0 1 10 10.31 1.53 0 1 10 9.76 1.79 0 1 11 43.73 2.87 0 1 11 54.96 3.15 0 1 12 330.15 8.87 0 1 12 278.46 8.36 0 1 13 5.74 0.92 0 1 13 22.68 2.12 0 1 14 100.58 3.85 0 2 1 1205.05 24.97 0 2 2 731.91 15.75 0 2 3 1038.14 22.27 0 2 4 849.12 18.90 0 2 5 1255.13 27.49 0 2 6 577.13 14.23 0 2 7 12.17 1.65 0 2 7 11.64 1.51 0 2 8 21.66 2.19 0 2 8 20.62 2.06 0 2 9 261.60 8.77 0 2 9 245.33 8.49 0 2 10 100.67 4.80 0 2 10 106.60 5.22 0 2 10 104.65 5.15 0 2 10 102.92 4.77 0 2 11 2.13 1.10 0 2 11 1.88 0.94 0 2 11 2.00 1.29 0 2 12 235.65 8.16 0 2 12 219.07 7.24 0 2 13 0.22 0.29 0 2 13 143.38 4.85 0 2 14 4.57 1.02 0 2 14 4.01 0.71 0 3 0 964.68 20.07 0 3 1 86.41 2.51 0 3 2 442.57 10.06 0 3 3 983.35 21.33 0 3 4 624.02 14.48 0 3 5 469.31 11.70 0 3 6 356.09 9.74 0 3 7 137.62 5.28 0 3 8 27.07 2.39 0 3 8 27.64 2.45 0 3 9 549.72 15.04 0 3 9 544.55 15.10 0 3 10 55.32 3.66 0 3 10 53.11 3.64 0 3 11 14.89 1.98 0 3 11 14.16 2.09 0 3 11 14.26 1.97 0 3 12 137.20 5.69 0 3 12 129.09 5.18 0 3 13 -0.24 0.50 0 3 13 202.58 5.49 0 3 14 42.38 2.20 0 3 14 44.30 2.36 0 4 3 263.97 6.79 0 4 4 207.21 5.95 0 4 5 0.42 0.68 0 4 6 173.19 5.84 0 4 7 235.20 7.52 0 4 8 241.36 8.06 0 4 8 253.50 8.47 0 4 9 34.90 2.83 0 4 9 38.18 2.99 0 4 10 666.44 17.55 0 4 10 693.38 17.96 0 4 11 81.91 4.32 0 4 12 60.65 3.34 0 4 12 67.08 3.57 0 4 12 70.49 3.55 0 4 13 56.38 2.62 0 4 13 46.69 2.25 0 4 14 84.89 3.05 0 5 8 76.03 4.08 0 5 9 83.64 4.30 0 5 10 79.48 4.04 0 5 11 127.08 4.98 0 5 12 52.68 2.85 0 5 12 51.94 2.71 0 5 12 54.58 2.84 0 5 13 2.80 0.69 0 5 13 1.15 0.46 0 5 13 3.20 0.67 0 6 7 45.25 2.90 0 6 8 328.58 9.49 0 6 9 30.44 2.23 0 6 10 58.49 2.87 0 6 11 47.42 2.72 0 6 11 40.90 2.09 0 6 12 129.11 4.12 0 6 12 151.49 4.58 0 7 10 37.03 2.13 1 -7 -8 22.37 1.87 1 -7 -7 5.07 0.86 1 -7 -7 5.68 1.35 1 -7 -6 98.84 3.83 1 -7 -5 110.42 4.33 1 -7 -5 113.12 4.91 1 -7 -4 12.29 1.56 1 -7 -4 10.76 1.73 1 -7 -3 2.24 0.80 1 -7 -3 2.70 1.07 1 -7 -3 0.26 1.10 1 -7 -2 168.28 5.71 1 -7 -2 148.30 5.05 1 -7 -1 90.26 3.44 1 -7 -1 87.87 3.75 1 -7 0 -0.10 0.33 1 -7 0 1.26 1.02 1 -7 0 2.20 0.91 1 -7 1 87.93 2.93 1 -7 1 92.14 3.42 1 -7 2 108.18 4.04 1 -7 3 24.01 1.61 1 -6 -11 56.44 2.46 1 -6 -10 5.81 1.13 1 -6 -9 52.89 3.08 1 -6 -9 59.85 3.43 1 -6 -8 152.07 5.81 1 -6 -8 143.95 6.15 1 -6 -7 66.55 3.35 1 -6 -7 71.95 3.97 1 -6 -7 73.33 4.39 1 -6 -6 38.35 3.09 1 -6 -6 43.67 2.87 1 -6 -6 43.18 3.55 1 -6 -5 105.33 4.74 1 -6 -5 108.45 4.80 1 -6 -5 103.05 5.06 1 -6 -4 93.89 4.46 1 -6 -4 96.57 4.63 1 -6 -4 90.18 5.04 1 -6 -3 2.56 1.03 1 -6 -3 0.50 1.40 1 -6 -3 0.50 1.15 1 -6 -2 242.34 8.04 1 -6 -2 247.11 8.73 1 -6 -1 330.03 10.42 1 -6 -1 322.48 9.89 1 -6 -1 326.89 10.10 1 -6 -1 352.25 11.13 1 -6 -1 340.11 9.95 1 -6 0 5.85 1.75 1 -6 0 3.79 1.26 1 -6 0 3.56 1.23 1 -6 0 3.79 1.30 1 -6 0 4.34 1.27 1 -6 1 5.96 1.40 1 -6 1 4.09 1.17 1 -6 1 5.64 1.66 1 -6 1 5.82 1.32 1 -6 2 67.90 3.51 1 -6 2 65.61 3.38 1 -6 2 73.58 4.14 1 -6 2 69.68 3.49 1 -6 3 235.79 5.53 1 -6 3 250.75 5.56 1 -6 4 54.72 2.86 1 -6 4 62.03 3.39 1 -6 4 57.84 2.83 1 -6 5 17.05 1.70 1 -6 5 14.86 1.26 1 -6 6 151.68 4.73 1 -5 -12 40.91 2.21 1 -5 -11 107.21 4.34 1 -5 -10 31.31 2.51 1 -5 -10 27.02 2.48 1 -5 -9 15.18 2.10 1 -5 -9 14.23 2.19 1 -5 -8 246.72 8.96 1 -5 -8 238.32 8.39 1 -5 -7 2.83 1.47 1 -5 -7 0.41 0.85 1 -5 -7 0.53 1.56 1 -5 -7 0.49 0.87 1 -5 -6 306.57 9.64 1 -5 -6 299.03 9.17 1 -5 -6 288.47 9.10 1 -5 -6 317.62 10.58 1 -5 -6 297.53 9.33 1 -5 -6 309.49 9.96 1 -5 -5 164.83 6.26 1 -5 -5 170.68 6.54 1 -5 -5 167.18 6.28 1 -5 -5 173.10 6.80 1 -5 -5 182.62 7.38 1 -5 -5 162.00 6.18 1 -5 -5 160.45 6.35 1 -5 -4 545.36 14.53 1 -5 -4 556.06 14.57 1 -5 -4 532.18 14.60 1 -5 -4 579.24 15.29 1 -5 -4 532.66 14.30 1 -5 -4 527.56 14.61 1 -5 -3 413.56 11.85 1 -5 -3 427.42 11.91 1 -5 -3 437.94 12.08 1 -5 -3 429.42 12.72 1 -5 -3 403.76 11.55 1 -5 -3 403.59 11.95 1 -5 -2 21.55 2.20 1 -5 -2 21.49 2.19 1 -5 -2 25.34 2.32 1 -5 -2 21.41 2.51 1 -5 -2 22.51 2.14 1 -5 -2 24.14 2.25 1 -5 -2 21.56 2.30 1 -5 -1 542.21 14.53 1 -5 -1 575.02 14.79 1 -5 -1 561.46 15.25 1 -5 -1 509.31 14.10 1 -5 -1 574.06 14.53 1 -5 -1 533.77 14.14 1 -5 0 302.38 9.39 1 -5 0 318.34 9.70 1 -5 0 314.60 9.45 1 -5 0 302.24 9.84 1 -5 0 311.82 9.38 1 -5 0 304.94 9.62 1 -5 0 303.04 9.38 1 -5 1 79.25 4.18 1 -5 1 71.29 3.82 1 -5 1 77.02 3.91 1 -5 1 79.82 4.67 1 -5 1 78.12 3.97 1 -5 1 75.73 4.03 1 -5 1 77.27 4.14 1 -5 2 4.94 1.36 1 -5 2 4.23 1.18 1 -5 2 4.92 1.48 1 -5 2 6.41 1.82 1 -5 2 5.57 1.27 1 -5 2 4.65 1.37 1 -5 3 313.70 9.84 1 -5 3 321.74 9.37 1 -5 3 303.97 9.28 1 -5 3 331.20 9.78 1 -5 3 327.03 10.29 1 -5 4 67.63 3.60 1 -5 4 60.88 3.60 1 -5 4 64.55 4.10 1 -5 5 11.42 1.74 1 -5 5 13.67 2.04 1 -5 5 14.46 1.74 1 -5 6 16.00 1.83 1 -5 6 17.09 2.07 1 -5 6 16.73 1.63 1 -5 6 13.94 1.38 1 -5 7 143.32 4.50 1 -5 7 137.61 4.02 1 -5 7 137.53 3.67 1 -5 8 41.59 2.13 1 -4 -13 85.98 3.27 1 -4 -9 58.20 3.87 1 -4 -9 48.22 3.40 1 -4 -8 97.89 5.18 1 -4 -8 102.76 4.87 1 -4 -7 295.75 10.02 1 -4 -7 298.81 9.41 1 -4 -6 74.74 3.56 1 -4 -6 74.07 3.54 1 -4 -6 80.16 4.13 1 -4 -6 77.12 4.42 1 -4 -6 76.15 3.89 1 -4 -6 67.61 3.55 1 -4 -5 379.67 10.57 1 -4 -5 392.27 11.15 1 -4 -5 392.69 11.69 1 -4 -5 384.15 10.83 1 -4 -5 392.11 10.63 1 -4 -5 379.69 10.67 1 -4 -4 520.00 13.57 1 -4 -4 515.28 13.85 1 -4 -4 518.08 14.06 1 -4 -4 541.66 13.64 1 -4 -4 535.87 13.75 1 -4 -4 536.68 13.76 1 -4 -4 556.19 14.27 1 -4 -3 493.51 12.80 1 -4 -3 487.96 12.97 1 -4 -3 500.47 13.27 1 -4 -3 468.37 13.13 1 -4 -3 493.90 13.56 1 -4 -3 487.98 12.71 1 -4 -3 517.68 12.93 1 -4 -3 479.89 12.71 1 -4 -3 501.55 12.93 1 -4 -2 94.87 4.13 1 -4 -2 98.76 4.31 1 -4 -2 104.66 4.58 1 -4 -2 93.90 4.44 1 -4 -2 98.96 4.19 1 -4 -2 102.37 4.68 1 -4 -2 103.77 4.25 1 -4 -2 101.81 4.21 1 -4 -2 101.67 4.30 1 -4 -2 98.68 3.88 1 -4 -1 55.44 3.14 1 -4 -1 53.65 3.33 1 -4 -1 61.39 3.15 1 -4 -1 56.07 3.01 1 -4 -1 55.69 2.89 1 -4 0 196.37 6.42 1 -4 0 189.33 6.59 1 -4 0 183.97 6.75 1 -4 0 196.63 6.89 1 -4 0 198.43 6.40 1 -4 0 196.74 6.51 1 -4 0 179.74 6.22 1 -4 0 193.76 6.48 1 -4 0 204.00 6.54 1 -4 1 437.51 11.61 1 -4 1 435.30 11.99 1 -4 1 423.55 11.94 1 -4 1 433.84 12.26 1 -4 1 432.02 11.62 1 -4 1 438.98 11.60 1 -4 1 438.91 11.78 1 -4 1 455.45 12.05 1 -4 2 150.35 5.80 1 -4 2 142.81 5.63 1 -4 2 142.85 5.27 1 -4 2 141.11 5.58 1 -4 2 147.27 6.16 1 -4 2 144.93 5.27 1 -4 2 139.72 5.37 1 -4 3 184.03 6.78 1 -4 3 175.00 6.46 1 -4 3 170.00 5.90 1 -4 3 174.29 7.01 1 -4 3 180.64 5.99 1 -4 3 170.27 6.29 1 -4 3 168.59 6.04 1 -4 4 844.42 20.71 1 -4 4 804.35 20.10 1 -4 4 778.50 19.84 1 -4 4 821.43 20.94 1 -4 5 1.52 1.18 1 -4 5 1.83 1.26 1 -4 5 0.70 0.83 1 -4 5 2.82 1.41 1 -4 5 1.42 0.96 1 -4 6 132.52 6.01 1 -4 6 131.05 5.63 1 -4 6 137.51 6.11 1 -4 6 139.01 5.66 1 -4 7 83.69 4.24 1 -4 7 78.21 4.36 1 -4 7 82.75 4.18 1 -4 8 283.00 8.68 1 -4 8 291.59 9.13 1 -4 8 281.30 8.70 1 -4 9 96.84 3.99 1 -4 9 100.36 4.02 1 -4 10 70.74 2.78 1 -4 10 65.90 2.71 1 -3 -10 201.80 7.70 1 -3 -9 95.17 4.84 1 -3 -8 44.85 3.36 1 -3 -8 53.38 3.38 1 -3 -7 96.79 4.84 1 -3 -7 101.50 4.61 1 -3 -6 767.43 18.60 1 -3 -6 731.47 18.76 1 -3 -6 742.00 17.34 1 -3 -6 762.78 18.43 1 -3 -5 553.23 13.56 1 -3 -5 536.48 14.17 1 -3 -5 588.67 13.61 1 -3 -5 574.83 14.76 1 -3 -5 541.49 13.54 1 -3 -5 575.63 14.14 1 -3 -4 103.71 4.19 1 -3 -4 100.97 3.83 1 -3 -4 105.06 4.08 1 -3 -3 800.57 18.67 1 -3 -3 837.01 18.91 1 -3 -2 568.62 13.74 1 -3 -2 587.74 13.85 1 -3 -2 568.05 13.29 1 -3 -1 159.65 5.14 1 -3 -1 157.15 4.87 1 -3 0 21.37 1.62 1 -3 0 18.76 1.61 1 -3 0 22.11 1.70 1 -3 1 800.64 17.81 1 -3 1 763.44 17.46 1 -3 1 756.36 17.72 1 -3 2 1451.12 30.65 1 -3 2 1372.71 30.27 1 -3 2 1330.62 30.01 1 -3 2 1340.74 30.28 1 -3 2 1403.04 30.00 1 -3 2 1365.02 30.08 1 -3 3 28.69 2.08 1 -3 3 26.40 1.88 1 -3 3 25.83 1.96 1 -3 3 27.30 1.84 1 -3 3 24.05 1.87 1 -3 4 211.15 6.30 1 -3 4 223.21 6.90 1 -3 4 221.60 6.97 1 -3 4 224.77 6.90 1 -3 4 221.13 7.60 1 -3 5 381.84 10.40 1 -3 5 370.67 10.52 1 -3 5 378.77 11.32 1 -3 6 2.56 0.95 1 -3 6 1.86 0.97 1 -3 6 0.68 1.15 1 -3 7 119.05 4.81 1 -3 7 119.92 5.12 1 -3 7 125.08 5.73 1 -3 7 134.46 5.95 1 -3 8 89.14 4.81 1 -3 8 82.96 3.80 1 -3 8 92.83 4.37 1 -3 8 106.69 5.10 1 -3 8 102.46 5.10 1 -3 9 195.01 6.72 1 -3 9 206.79 7.50 1 -3 10 52.68 3.21 1 -3 11 124.44 4.36 1 -2 -11 105.36 5.32 1 -2 -6 66.96 2.55 1 -2 -5 776.20 17.25 1 -2 -4 359.17 8.85 1 -2 -4 360.56 9.32 1 -2 -3 154.48 4.59 1 -2 -3 156.34 4.78 1 -2 -2 206.90 5.81 1 -2 -2 225.82 6.00 1 -2 -2 218.25 5.42 1 -2 -1 1596.71 33.21 1 -2 -1 1555.97 33.58 1 -2 -1 1619.11 33.67 1 -2 0 398.45 9.45 1 -2 0 403.82 9.70 1 -2 1 85.38 3.04 1 -2 1 80.60 3.02 1 -2 1 85.93 3.15 1 -2 2 323.47 8.29 1 -2 2 317.73 8.06 1 -2 2 319.83 8.33 1 -2 3 1105.59 24.37 1 -2 3 1093.20 23.77 1 -2 4 0.82 0.56 1 -2 5 296.02 8.20 1 -2 5 302.84 8.35 1 -2 6 478.62 12.41 1 -2 6 507.99 13.33 1 -2 6 491.09 12.71 1 -2 6 499.64 13.48 1 -2 7 37.45 2.46 1 -2 7 39.43 2.91 1 -2 7 37.70 2.59 1 -2 7 42.52 3.10 1 -2 8 307.28 9.12 1 -2 8 317.68 10.21 1 -2 8 326.44 9.73 1 -2 8 345.35 10.58 1 -2 9 145.52 5.32 1 -2 9 158.52 6.51 1 -2 9 160.10 5.98 1 -2 10 279.42 9.34 1 -2 10 266.78 8.39 1 -2 11 32.53 2.23 1 -2 11 28.80 2.46 1 -2 12 28.85 2.06 1 -1 -5 1.96 0.56 1 -1 -4 1055.82 22.31 1 -1 -3 305.35 7.13 1 -1 -2 196.50 4.87 1 -1 -1 1518.38 30.78 1 -1 -1 1478.09 31.12 1 -1 0 1434.31 29.58 1 -1 1 28.50 1.34 1 -1 1 28.45 1.32 1 -1 2 47.30 1.77 1 -1 2 42.91 1.26 1 -1 3 409.48 9.16 1 -1 3 395.01 8.81 1 -1 4 1247.04 26.07 1 -1 4 1249.23 26.22 1 -1 5 197.03 5.31 1 -1 6 442.62 11.40 1 -1 6 439.48 10.48 1 -1 6 415.62 11.18 1 -1 6 411.51 10.77 1 -1 7 644.38 16.22 1 -1 7 682.53 16.74 1 -1 7 670.67 16.58 1 -1 7 650.41 15.91 1 -1 8 255.46 8.29 1 -1 8 280.64 8.79 1 -1 8 269.59 8.64 1 -1 8 257.01 7.90 1 -1 9 272.91 8.44 1 -1 9 284.72 9.38 1 -1 9 290.84 9.09 1 -1 9 300.81 9.88 1 -1 10 89.87 3.97 1 -1 10 88.24 4.68 1 -1 10 95.78 4.49 1 -1 10 99.44 5.06 1 -1 11 340.54 9.98 1 -1 11 345.99 10.65 1 -1 12 0.89 0.71 1 -1 12 0.99 0.89 1 -1 13 63.72 2.54 1 -1 13 65.57 2.82 1 0 -4 348.04 7.48 1 0 -1 43.94 1.51 1 0 0 365.06 7.94 1 0 1 636.41 13.56 1 0 2 218.73 5.10 1 0 3 277.69 6.56 1 0 4 2012.92 41.14 1 0 4 1965.01 40.19 1 0 5 529.17 12.33 1 0 6 1282.26 27.95 1 0 7 178.70 5.72 1 0 7 166.22 5.60 1 0 8 456.11 11.89 1 0 8 432.67 11.74 1 0 9 91.78 4.45 1 0 9 95.06 4.33 1 0 9 86.02 4.45 1 0 9 87.29 4.09 1 0 10 198.99 7.48 1 0 10 205.23 7.64 1 0 10 213.04 7.07 1 0 11 270.55 8.74 1 0 11 270.10 8.76 1 0 11 263.02 8.92 1 0 11 246.56 7.85 1 0 12 129.51 4.46 1 0 12 116.14 4.21 1 0 13 15.46 1.48 1 0 13 13.43 1.39 1 1 5 1730.12 36.88 1 1 6 453.77 11.49 1 1 7 216.01 6.75 1 1 7 205.85 6.55 1 1 8 686.67 16.60 1 1 8 645.81 16.08 1 1 8 635.49 16.27 1 1 8 640.26 16.07 1 1 9 530.09 13.85 1 1 9 506.08 13.73 1 1 9 502.58 13.33 1 1 10 12.74 1.75 1 1 10 16.44 2.02 1 1 10 14.80 2.08 1 1 10 15.82 1.94 1 1 11 243.34 8.64 1 1 11 281.63 9.25 1 1 11 254.23 8.43 1 1 11 298.29 9.61 1 1 11 291.73 8.81 1 1 12 345.63 10.31 1 1 12 322.17 9.15 1 1 13 -0.25 0.25 1 1 13 111.90 3.93 1 1 14 8.69 0.98 1 2 2 2998.48 61.52 1 2 3 775.27 17.15 1 2 4 554.66 13.01 1 2 5 110.08 4.03 1 2 6 505.87 12.83 1 2 7 240.09 7.32 1 2 8 67.85 3.56 1 2 9 1303.43 30.34 1 2 9 1303.77 30.09 1 2 10 11.29 1.78 1 2 10 10.05 1.91 1 2 10 11.14 1.93 1 2 11 7.05 1.53 1 2 11 9.15 1.79 1 2 11 8.13 1.78 1 2 12 132.80 5.85 1 2 12 131.49 5.35 1 2 13 150.45 5.78 1 2 13 141.83 4.99 1 2 14 148.25 4.78 1 3 2 612.72 13.87 1 3 3 419.48 10.22 1 3 4 65.11 2.88 1 3 5 447.35 11.37 1 3 6 104.07 4.29 1 3 7 1069.96 24.47 1 3 7 1018.12 24.15 1 3 8 60.27 3.52 1 3 8 49.60 3.15 1 3 9 392.46 11.66 1 3 9 386.11 11.58 1 3 10 1283.38 30.17 1 3 10 1277.65 30.09 1 3 10 1234.77 29.86 1 3 11 7.94 1.66 1 3 11 6.80 1.30 1 3 11 6.84 1.57 1 3 11 6.52 1.63 1 3 12 4.38 1.37 1 3 12 3.41 1.38 1 3 13 91.75 4.22 1 3 13 82.99 3.75 1 3 14 83.60 3.41 1 4 1 295.96 7.57 1 4 2 224.91 6.26 1 4 3 964.42 21.51 1 4 4 400.30 10.30 1 4 5 41.34 2.48 1 4 6 329.18 9.47 1 4 7 355.23 10.24 1 4 7 344.03 10.13 1 4 8 371.04 10.97 1 4 8 363.42 10.86 1 4 9 98.93 4.83 1 4 9 89.28 4.62 1 4 10 46.72 3.43 1 4 10 49.29 3.43 1 4 11 233.53 8.17 1 4 11 241.57 8.43 1 4 12 102.27 4.53 1 4 12 102.36 4.57 1 4 13 27.07 2.06 1 4 13 25.21 2.03 1 4 14 96.70 3.34 1 5 4 968.62 22.07 1 5 5 289.58 8.43 1 5 6 22.68 2.05 1 5 7 123.49 5.13 1 5 7 120.92 5.04 1 5 8 245.71 8.36 1 5 8 276.56 8.59 1 5 9 27.91 2.57 1 5 9 34.77 2.70 1 5 10 0.37 0.92 1 5 11 138.00 5.33 1 5 12 77.95 3.61 1 5 12 86.20 3.62 1 5 12 87.11 3.97 1 5 13 19.19 1.41 1 5 13 21.63 1.67 1 6 12 87.09 3.40 1 7 11 0.91 0.65 1 7 11 1.30 0.66 2 -7 -6 6.98 0.93 2 -7 -5 48.73 2.18 2 -7 -5 49.07 2.38 2 -7 -4 31.01 1.82 2 -7 -4 30.44 1.96 2 -7 -3 1.01 0.78 2 -7 -3 0.88 0.69 2 -7 -2 45.74 2.22 2 -7 -2 6.60 0.84 2 -7 -1 69.42 2.71 2 -6 -7 11.61 1.28 2 -6 -7 11.72 1.89 2 -6 -6 5.48 1.16 2 -6 -5 167.76 5.97 2 -6 -5 171.98 5.97 2 -6 -5 167.86 6.68 2 -6 -4 136.56 5.31 2 -6 -4 136.14 5.29 2 -6 -4 132.51 5.81 2 -6 -3 21.11 2.16 2 -6 -3 26.74 2.32 2 -6 -3 25.52 2.57 2 -6 -2 7.98 1.57 2 -6 -2 5.54 1.59 2 -6 -1 148.47 5.53 2 -6 -1 151.75 5.62 2 -6 -1 151.41 6.15 2 -6 0 66.85 3.40 2 -6 0 65.94 3.36 2 -6 0 64.96 3.80 2 -6 1 2.01 1.08 2 -6 1 1.43 0.87 2 -6 2 18.12 1.69 2 -6 2 8.79 1.09 2 -6 3 211.06 6.17 2 -6 4 2.66 0.74 2 -6 4 5.27 1.07 2 -6 5 0.32 0.56 2 -5 -11 115.39 3.84 2 -5 -10 22.60 1.86 2 -5 -9 2.92 1.23 2 -5 -8 63.81 3.60 2 -5 -8 65.05 4.05 2 -5 -7 275.97 8.22 2 -5 -7 278.07 9.06 2 -5 -7 282.27 9.84 2 -5 -6 181.07 6.90 2 -5 -6 175.79 6.38 2 -5 -6 181.51 6.96 2 -5 -6 189.60 7.82 2 -5 -5 81.06 4.11 2 -5 -5 79.60 4.32 2 -5 -5 78.50 4.39 2 -5 -5 67.57 3.99 2 -5 -5 80.04 4.22 2 -5 -4 33.87 2.77 2 -5 -4 37.52 2.89 2 -5 -4 38.64 3.04 2 -5 -4 37.05 3.08 2 -5 -4 40.91 3.58 2 -5 -4 27.71 2.57 2 -5 -4 36.77 2.93 2 -5 -3 129.04 5.52 2 -5 -3 126.51 5.56 2 -5 -3 138.46 6.38 2 -5 -3 114.84 5.38 2 -5 -3 129.40 5.66 2 -5 -3 127.23 5.50 2 -5 -2 64.60 3.73 2 -5 -2 60.88 3.73 2 -5 -2 58.52 4.07 2 -5 -2 51.66 3.47 2 -5 -2 59.06 3.71 2 -5 -2 54.62 3.52 2 -5 -1 58.01 3.62 2 -5 -1 55.42 3.86 2 -5 -1 49.90 3.33 2 -5 0 583.46 15.76 2 -5 0 639.52 16.29 2 -5 0 620.14 15.91 2 -5 0 640.48 17.26 2 -5 0 593.14 16.21 2 -5 0 590.01 15.09 2 -5 0 597.42 16.02 2 -5 1 52.33 3.47 2 -5 1 53.09 3.24 2 -5 1 60.76 4.06 2 -5 1 55.20 3.05 2 -5 1 53.83 3.40 2 -5 2 19.39 2.28 2 -5 2 18.66 1.93 2 -5 2 21.03 2.58 2 -5 3 164.15 6.27 2 -5 3 170.68 5.75 2 -5 4 139.02 5.46 2 -5 5 11.47 1.60 2 -5 6 10.75 1.41 2 -5 6 9.34 1.46 2 -5 7 124.97 4.03 2 -4 -12 16.94 1.39 2 -4 -11 28.20 2.12 2 -4 -10 279.26 8.62 2 -4 -9 29.13 2.85 2 -4 -9 29.51 2.57 2 -4 -8 107.29 5.02 2 -4 -8 106.82 5.60 2 -4 -8 105.44 5.10 2 -4 -7 213.10 6.89 2 -4 -7 224.08 7.90 2 -4 -7 223.47 8.68 2 -4 -7 205.39 7.69 2 -4 -6 447.22 12.85 2 -4 -6 451.69 12.21 2 -4 -6 461.43 13.99 2 -4 -6 435.81 12.79 2 -4 -6 443.61 12.13 2 -4 -6 440.88 12.28 2 -4 -5 64.93 3.62 2 -4 -5 62.92 3.79 2 -4 -5 68.09 4.49 2 -4 -5 58.66 3.40 2 -4 -5 63.38 3.74 2 -4 -5 65.66 3.66 2 -4 -4 419.11 11.52 2 -4 -4 379.12 11.60 2 -4 -4 393.23 11.29 2 -4 -4 379.12 11.48 2 -4 -4 418.97 11.62 2 -4 -3 1.63 1.17 2 -4 -3 1.66 1.17 2 -4 -3 3.09 1.38 2 -4 -3 1.70 1.25 2 -4 -3 1.13 1.13 2 -4 -3 2.07 1.55 2 -4 -3 1.31 0.99 2 -4 -2 77.89 3.99 2 -4 -2 80.48 4.26 2 -4 -2 74.66 4.19 2 -4 -2 79.17 3.97 2 -4 -2 84.66 4.73 2 -4 -2 74.95 4.06 2 -4 -2 81.60 4.09 2 -4 -1 3.17 1.29 2 -4 -1 1.49 1.43 2 -4 -1 0.95 0.84 2 -4 -1 0.51 0.90 2 -4 0 32.55 2.52 2 -4 0 25.29 2.52 2 -4 0 31.36 2.48 2 -4 0 28.39 2.82 2 -4 0 26.39 2.49 2 -4 0 26.96 2.14 2 -4 0 30.61 2.53 2 -4 0 30.97 2.28 2 -4 1 959.44 22.43 2 -4 1 918.44 22.78 2 -4 1 928.72 23.70 2 -4 1 930.82 22.94 2 -4 1 925.62 22.21 2 -4 1 921.97 21.70 2 -4 1 966.23 22.57 2 -4 1 927.19 22.09 2 -4 2 34.06 2.56 2 -4 2 31.07 2.78 2 -4 2 36.01 3.23 2 -4 2 37.00 2.48 2 -4 2 36.91 2.63 2 -4 2 37.62 2.75 2 -4 2 35.40 2.69 2 -4 3 24.57 2.14 2 -4 3 23.50 2.37 2 -4 3 26.34 2.59 2 -4 3 27.77 2.23 2 -4 3 24.48 2.76 2 -4 3 22.71 2.14 2 -4 4 110.76 5.18 2 -4 4 122.13 5.41 2 -4 4 110.05 4.41 2 -4 4 118.42 5.76 2 -4 5 349.15 10.38 2 -4 5 311.20 9.61 2 -4 6 105.94 4.78 2 -4 6 89.67 4.19 2 -4 7 99.46 4.43 2 -4 7 90.98 4.01 2 -4 8 331.64 8.74 2 -4 8 276.32 8.10 2 -4 9 69.69 2.77 2 -4 9 51.58 2.27 2 -3 -9 391.21 12.13 2 -3 -9 410.27 12.21 2 -3 -8 34.88 3.30 2 -3 -8 33.67 2.85 2 -3 -7 2.41 1.66 2 -3 -7 3.11 1.21 2 -3 -6 294.34 8.60 2 -3 -6 321.09 9.73 2 -3 -6 293.11 8.54 2 -3 -6 304.63 10.30 2 -3 -6 312.29 9.55 2 -3 -6 292.81 8.63 2 -3 -5 397.31 10.71 2 -3 -5 391.47 10.62 2 -3 -5 388.90 12.05 2 -3 -5 383.30 10.64 2 -3 -5 397.07 11.21 2 -3 -4 11.82 1.64 2 -3 -4 10.66 1.48 2 -3 -4 12.76 2.05 2 -3 -4 11.52 1.59 2 -3 -4 10.51 1.54 2 -3 -4 10.42 1.55 2 -3 -3 103.70 4.36 2 -3 -3 112.40 4.50 2 -3 -3 106.64 4.55 2 -3 -3 104.72 4.38 2 -3 -3 111.56 4.63 2 -3 -2 1052.37 24.19 2 -3 -2 1021.77 24.35 2 -3 -2 1042.12 25.18 2 -3 -2 1042.69 24.15 2 -3 -2 1090.76 24.48 2 -3 -1 246.53 7.87 2 -3 -1 248.93 8.37 2 -3 -1 255.89 7.89 2 -3 -1 247.37 6.82 2 -3 0 3.45 1.07 2 -3 0 2.88 0.87 2 -3 0 3.68 1.07 2 -3 0 3.06 1.00 2 -3 0 3.41 1.12 2 -3 0 4.37 1.30 2 -3 0 2.41 1.05 2 -3 1 263.35 7.74 2 -3 1 261.49 8.12 2 -3 1 259.32 7.87 2 -3 1 263.35 7.91 2 -3 1 262.57 7.80 2 -3 1 257.02 8.40 2 -3 1 270.80 8.44 2 -3 1 266.00 7.94 2 -3 2 365.03 10.27 2 -3 2 374.90 10.54 2 -3 2 374.36 10.18 2 -3 2 367.72 10.01 2 -3 2 369.25 10.11 2 -3 2 371.28 10.20 2 -3 2 362.67 11.06 2 -3 3 240.61 7.82 2 -3 3 250.28 7.94 2 -3 3 245.99 7.46 2 -3 3 239.55 7.25 2 -3 3 242.26 8.47 2 -3 3 244.01 7.36 2 -3 3 242.18 7.46 2 -3 4 124.53 5.08 2 -3 4 112.35 4.38 2 -3 4 121.33 5.59 2 -3 4 110.76 4.31 2 -3 4 112.03 4.48 2 -3 5 141.28 5.63 2 -3 5 141.47 6.28 2 -3 6 440.90 12.28 2 -3 7 3.57 1.23 2 -3 8 135.72 5.10 2 -3 8 144.71 5.93 2 -3 9 221.31 7.47 2 -3 10 51.50 2.75 2 -3 11 7.20 0.83 2 -2 -10 190.50 7.43 2 -2 -9 366.64 11.38 2 -2 -8 508.76 14.22 2 -2 -7 24.97 2.69 2 -2 -7 30.22 2.51 2 -2 -6 41.66 2.81 2 -2 -6 37.71 2.14 2 -2 -6 39.85 2.69 2 -2 -5 489.65 12.77 2 -2 -5 475.58 11.93 2 -2 -4 252.27 7.34 2 -2 -4 267.67 7.82 2 -2 -3 2.89 0.91 2 -2 -2 109.93 4.04 2 -2 -2 110.91 3.07 2 -2 -1 1979.44 41.86 2 -2 -1 1957.35 40.82 2 -2 0 39.38 1.93 2 -2 0 36.99 2.31 2 -2 1 0.45 0.77 2 -2 1 0.68 0.86 2 -2 2 251.43 7.31 2 -2 2 254.18 7.21 2 -2 2 258.00 7.25 2 -2 2 257.47 7.76 2 -2 3 263.43 7.79 2 -2 3 287.72 8.01 2 -2 3 275.29 7.63 2 -2 3 268.35 8.32 2 -2 4 385.97 10.52 2 -2 4 414.32 10.92 2 -2 4 399.33 10.03 2 -2 4 389.73 11.18 2 -2 4 381.04 10.13 2 -2 5 486.70 12.84 2 -2 5 523.84 13.43 2 -2 5 504.68 13.72 2 -2 5 473.23 12.23 2 -2 6 666.21 16.73 2 -2 6 673.07 17.32 2 -2 6 669.38 17.70 2 -2 7 548.80 14.41 2 -2 7 551.92 15.20 2 -2 7 539.24 13.98 2 -2 7 570.31 15.54 2 -2 8 1.05 0.91 2 -2 8 0.31 0.74 2 -2 9 172.77 6.03 2 -2 10 0.30 0.40 2 -2 11 70.25 3.45 2 -2 12 9.95 1.05 2 -1 -10 29.14 2.76 2 -1 -9 2.07 1.18 2 -1 -8 160.70 6.31 2 -1 -7 269.28 8.52 2 -1 -6 57.75 2.37 2 -1 -6 59.22 3.16 2 -1 -5 113.31 3.72 2 -1 -5 115.14 4.39 2 -1 -4 3156.15 65.07 2 -1 -4 3083.32 64.25 2 -1 -3 334.00 8.38 2 -1 -3 352.77 8.93 2 -1 -2 59.20 2.41 2 -1 -2 61.78 2.68 2 -1 -1 765.59 16.11 2 -1 -1 770.98 16.97 2 -1 -1 771.90 17.31 2 -1 0 1576.20 32.47 2 -1 0 1545.18 33.37 2 -1 1 50.99 2.04 2 -1 1 49.39 2.17 2 -1 1 50.67 2.43 2 -1 2 319.70 7.91 2 -1 2 306.90 7.77 2 -1 3 1112.61 20.14 2 -1 3 1096.37 19.70 2 -1 4 743.68 17.72 2 -1 4 774.46 17.24 2 -1 4 805.87 18.05 2 -1 5 51.66 2.71 2 -1 5 54.73 2.94 2 -1 5 52.96 2.18 2 -1 5 54.19 3.08 2 -1 5 47.51 2.48 2 -1 6 45.76 2.70 2 -1 6 50.29 3.14 2 -1 6 43.60 2.47 2 -1 7 357.61 10.06 2 -1 7 346.54 9.59 2 -1 7 333.55 9.32 2 -1 7 364.80 10.84 2 -1 8 304.34 9.23 2 -1 8 321.08 10.03 2 -1 8 294.08 8.82 2 -1 8 305.42 10.06 2 -1 9 48.71 3.04 2 -1 9 45.25 3.37 2 -1 9 44.65 2.78 2 -1 10 210.42 6.97 2 -1 10 211.06 6.78 2 -1 10 223.55 8.07 2 -1 11 195.09 6.18 2 -1 11 221.06 7.43 2 -1 12 9.73 1.34 2 -1 13 73.08 2.63 2 0 -5 47.86 1.83 2 0 -3 1832.20 38.64 2 0 -2 222.97 5.87 2 0 -1 3.84 0.27 2 0 -1 4.33 0.74 2 0 0 1004.18 21.48 2 0 1 1116.53 23.86 2 0 2 768.23 16.36 2 0 2 759.13 17.02 2 0 3 497.55 11.13 2 0 4 1130.41 24.17 2 0 5 391.66 9.49 2 0 5 387.58 8.91 2 0 6 7.85 1.21 2 0 6 5.90 1.25 2 0 6 5.55 1.00 2 0 6 8.52 1.07 2 0 6 8.04 1.26 2 0 7 278.92 8.76 2 0 7 272.09 7.92 2 0 7 266.01 7.64 2 0 7 262.24 8.33 2 0 7 272.80 8.20 2 0 8 322.04 9.37 2 0 8 330.35 9.37 2 0 8 329.62 9.17 2 0 8 326.19 10.08 2 0 8 338.14 9.83 2 0 9 108.88 4.65 2 0 9 111.83 5.25 2 0 9 103.39 4.37 2 0 9 117.38 4.99 2 0 10 32.77 2.45 2 0 10 27.84 2.71 2 0 10 32.29 2.87 2 0 10 31.28 2.53 2 0 11 283.50 8.46 2 0 11 267.57 8.13 2 0 11 281.14 9.08 2 0 12 205.92 6.42 2 0 12 245.71 7.39 2 0 13 9.48 1.07 2 1 -2 364.63 8.45 2 1 -1 4231.73 85.82 2 1 0 5426.53 109.75 2 1 1 2527.77 51.74 2 1 3 7.98 1.00 2 1 4 1.85 0.81 2 1 5 806.82 18.36 2 1 6 550.28 13.30 2 1 6 520.44 13.11 2 1 7 61.65 3.11 2 1 7 53.60 2.99 2 1 7 54.05 2.99 2 1 8 839.78 19.83 2 1 8 801.37 19.99 2 1 8 805.36 19.84 2 1 9 131.12 5.38 2 1 9 125.11 5.52 2 1 9 123.70 5.34 2 1 10 169.26 6.19 2 1 10 170.59 6.50 2 1 10 159.94 6.42 2 1 10 184.30 7.09 2 1 10 183.20 6.74 2 1 11 14.82 1.75 2 1 11 10.78 1.45 2 1 11 10.54 1.63 2 1 11 14.52 1.88 2 1 12 186.24 6.23 2 1 12 183.39 6.23 2 1 13 0.20 0.37 2 2 -1 1606.59 32.53 2 2 5 198.42 6.18 2 2 6 519.07 13.24 2 2 7 200.88 6.73 2 2 7 187.10 6.24 2 2 8 194.73 6.87 2 2 8 179.07 6.46 2 2 8 182.63 6.56 2 2 9 470.61 13.20 2 2 9 467.73 13.10 2 2 9 451.44 12.96 2 2 10 6.54 1.60 2 2 10 6.09 1.57 2 2 10 8.25 1.71 2 2 11 158.06 6.65 2 2 11 163.58 6.44 2 2 12 47.96 2.85 2 2 12 54.24 3.50 2 2 12 56.33 3.31 2 2 13 214.94 6.72 2 2 13 261.92 7.22 2 3 3 585.81 13.98 2 3 4 438.56 11.25 2 3 5 0.54 0.95 2 3 6 1041.42 24.09 2 3 7 351.15 9.80 2 3 8 195.38 6.80 2 3 9 109.82 5.06 2 3 10 193.11 7.50 2 3 10 199.61 7.52 2 3 10 201.98 7.61 2 3 11 133.42 5.90 2 3 11 129.58 5.81 2 3 12 17.79 2.11 2 3 12 20.54 2.24 2 3 13 -0.06 0.41 2 3 13 176.56 4.80 2 3 14 166.05 4.76 2 4 3 70.20 3.23 2 4 4 1825.37 39.71 2 4 5 204.55 6.71 2 4 6 56.73 3.24 2 4 7 304.96 9.34 2 4 7 278.37 8.52 2 4 8 69.24 3.93 2 4 8 59.38 3.48 2 4 9 -0.12 1.17 2 4 9 0.61 1.02 2 4 10 45.06 3.40 2 4 10 50.47 3.39 2 4 11 174.25 6.68 2 4 12 93.45 4.35 2 4 12 94.74 4.56 2 4 13 10.07 1.33 2 4 13 10.77 1.47 2 4 14 61.43 2.46 2 5 1 870.64 20.27 2 5 2 134.10 4.91 2 5 3 12.70 1.57 2 5 4 109.80 4.56 2 5 5 421.47 11.63 2 5 6 14.51 1.88 2 5 7 57.96 3.57 2 5 8 387.40 11.62 2 5 9 351.42 10.97 2 5 9 355.91 10.32 2 5 10 122.85 5.06 2 5 11 113.67 4.63 2 5 12 -0.12 0.35 2 5 12 284.80 5.55 2 5 13 41.43 2.37 2 6 6 125.61 5.30 2 6 7 1.59 1.04 2 6 8 12.80 1.79 2 6 11 18.70 2.01 2 6 12 12.29 1.23 2 6 12 17.28 1.64 2 7 10 203.61 6.56 2 7 11 18.84 1.60 2 8 9 7.00 0.94 3 -6 -7 64.99 2.45 3 -6 -6 6.48 0.84 3 -6 -6 5.27 0.91 3 -6 -5 133.12 4.26 3 -6 -5 129.48 4.47 3 -6 -4 79.04 3.25 3 -6 -4 76.24 3.16 3 -6 -4 78.79 3.39 3 -6 -3 40.01 2.30 3 -6 -3 40.37 2.27 3 -6 -3 37.83 2.39 3 -6 -2 -0.23 0.86 3 -6 -2 -0.73 0.90 3 -6 -1 155.67 5.03 3 -6 -1 163.46 5.07 3 -6 -1 160.73 5.35 3 -6 0 113.05 3.97 3 -6 0 116.41 3.91 3 -6 0 122.81 4.31 3 -6 1 1.35 0.70 3 -6 1 2.54 0.82 3 -6 2 12.37 1.17 3 -5 -7 140.22 4.64 3 -5 -6 67.85 3.28 3 -5 -5 -0.34 1.01 3 -5 -5 0.32 0.96 3 -5 -4 48.54 3.02 3 -5 -4 48.21 3.15 3 -5 -3 103.40 4.61 3 -5 -3 102.15 4.72 3 -5 -2 109.06 5.19 3 -5 -2 101.98 4.78 3 -5 -1 63.88 3.49 3 -5 -1 54.32 3.68 3 -5 0 164.27 5.91 3 -5 0 159.83 6.47 3 -5 0 156.99 5.99 3 -5 1 146.73 5.36 3 -5 1 151.15 6.08 3 -5 1 148.26 5.54 3 -5 2 26.27 2.22 3 -5 2 24.20 1.88 3 -5 2 23.56 2.37 3 -5 3 39.42 2.40 3 -5 3 36.44 2.55 3 -5 4 125.17 4.52 3 -5 4 131.52 4.88 3 -5 5 43.30 2.23 3 -5 5 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101.64 4.41 3 -2 -5 103.73 4.80 3 -2 -4 1281.25 29.03 3 -2 -4 1328.84 29.41 3 -2 -4 1259.91 28.84 3 -2 -4 1231.24 30.48 3 -2 -4 1260.63 28.92 3 -2 -4 1293.98 29.55 3 -2 -3 10.05 1.53 3 -2 -3 10.31 1.59 3 -2 -3 7.48 1.46 3 -2 -3 11.37 1.49 3 -2 -3 8.93 1.97 3 -2 -3 9.32 1.54 3 -2 -2 130.91 5.12 3 -2 -2 138.58 5.21 3 -2 -2 127.59 5.06 3 -2 -2 137.08 5.28 3 -2 -2 134.39 5.96 3 -2 -2 140.48 5.20 3 -2 -1 113.21 4.64 3 -2 -1 112.81 4.59 3 -2 -1 99.33 5.04 3 -2 -1 117.57 4.64 3 -2 0 331.78 8.46 3 -2 0 346.78 9.77 3 -2 0 338.94 9.67 3 -2 0 337.01 9.73 3 -2 0 353.74 9.73 3 -2 0 338.36 9.64 3 -2 1 44.02 2.32 3 -2 1 45.08 2.80 3 -2 1 47.58 2.87 3 -2 1 42.60 2.79 3 -2 1 45.62 2.72 3 -2 1 43.28 2.98 3 -2 1 43.52 2.76 3 -2 2 359.38 10.18 3 -2 2 355.87 10.27 3 -2 2 358.58 10.02 3 -2 2 355.80 9.87 3 -2 2 344.37 10.48 3 -2 2 348.17 9.94 3 -2 3 845.81 20.37 3 -2 3 879.11 21.16 3 -2 3 861.21 20.51 3 -2 3 883.92 20.51 3 -2 3 873.12 21.45 3 -2 3 860.83 20.50 3 -2 4 216.27 7.39 3 -2 4 219.15 7.28 3 -2 4 215.52 6.88 3 -2 4 219.68 7.65 3 -2 4 220.38 6.90 3 -2 4 218.71 7.92 3 -2 4 223.28 6.96 3 -2 5 296.26 9.21 3 -2 5 289.16 9.17 3 -2 5 292.20 9.76 3 -2 6 5.23 1.43 3 -2 6 4.98 1.34 3 -2 6 4.33 1.08 3 -2 6 3.40 1.54 3 -2 7 396.91 11.41 3 -2 7 382.46 11.69 3 -2 7 403.54 12.21 3 -2 8 76.63 3.88 3 -2 8 82.31 4.46 3 -2 9 46.47 2.78 3 -2 9 52.20 3.21 3 -2 10 -0.15 0.36 3 -2 10 389.07 6.85 3 -2 11 10.95 1.10 3 -1 -9 44.81 3.28 3 -1 -8 227.40 8.02 3 -1 -7 456.44 12.82 3 -1 -6 334.57 9.16 3 -1 -6 357.93 10.29 3 -1 -5 6.90 1.14 3 -1 -5 9.41 1.29 3 -1 -5 10.58 1.58 3 -1 -5 8.19 1.69 3 -1 -5 8.75 1.44 3 -1 -4 346.23 9.72 3 -1 -4 341.98 9.27 3 -1 -4 350.08 9.95 3 -1 -4 360.63 9.41 3 -1 -3 908.88 21.18 3 -1 -3 903.48 21.16 3 -1 -3 907.08 20.84 3 -1 -3 931.10 20.92 3 -1 -3 955.50 21.61 3 -1 -2 67.40 3.00 3 -1 -2 62.97 3.22 3 -1 -1 171.50 5.44 3 -1 -1 174.36 5.83 3 -1 0 892.90 20.82 3 -1 1 664.00 15.74 3 -1 1 669.99 15.00 3 -1 1 645.35 15.78 3 -1 1 686.97 16.48 3 -1 1 664.42 15.67 3 -1 2 94.78 3.82 3 -1 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7.34 4 6 7 52.03 3.71 4 6 7 50.73 3.50 4 6 8 35.06 2.94 4 6 9 244.88 8.36 4 6 10 59.77 3.49 4 6 11 10.54 1.54 4 6 11 11.80 1.66 4 6 12 38.14 2.21 4 6 12 39.53 2.19 4 7 4 64.05 3.97 4 7 7 124.48 5.00 4 7 8 124.17 4.94 4 7 9 1.85 0.99 4 7 10 400.08 10.38 4 7 11 50.16 2.41 4 7 11 41.34 2.12 5 -4 -5 153.84 4.51 5 -4 -5 140.72 4.49 5 -4 -4 4.88 0.97 5 -4 -4 3.57 0.89 5 -4 -3 4.13 1.01 5 -4 -3 5.56 0.95 5 -4 -3 3.23 0.90 5 -4 -2 131.93 4.59 5 -4 -2 128.25 4.66 5 -4 -1 159.53 5.17 5 -4 -1 168.07 5.32 5 -4 0 0.50 0.78 5 -4 0 0.22 0.82 5 -4 0 -0.15 0.68 5 -4 1 92.47 3.42 5 -4 1 87.14 3.12 5 -4 1 83.92 3.19 5 -4 2 83.40 3.09 5 -3 -6 25.52 1.85 5 -3 -6 23.51 1.83 5 -3 -5 94.88 4.01 5 -3 -5 93.38 4.03 5 -3 -4 81.48 3.86 5 -3 -4 77.06 3.83 5 -3 -4 80.18 3.86 5 -3 -3 9.36 1.62 5 -3 -3 12.27 1.68 5 -3 -3 10.80 1.64 5 -3 -2 83.37 4.08 5 -3 -2 84.00 4.05 5 -3 -2 83.33 4.15 5 -3 -1 380.04 10.82 5 -3 0 38.76 2.70 5 -3 0 41.16 2.79 5 -3 0 41.66 2.83 5 -3 1 0.65 1.02 5 -3 1 1.24 1.08 5 -3 1 0.55 0.91 5 -3 1 0.95 0.98 5 -3 2 45.07 2.59 5 -3 2 44.52 2.76 5 -3 2 45.69 2.68 5 -3 3 163.08 4.52 5 -3 3 143.84 4.21 5 -3 3 33.27 1.88 5 -3 4 52.74 2.69 5 -3 4 49.30 2.59 5 -3 5 15.20 1.33 5 -3 5 0.07 0.23 5 -2 -6 137.51 5.10 5 -2 -6 132.16 5.07 5 -2 -5 81.13 4.08 5 -2 -5 85.52 4.22 5 -2 -5 87.05 4.18 5 -2 -4 331.60 10.06 5 -2 -4 325.71 10.07 5 -2 -3 398.51 11.33 5 -2 -3 364.43 11.35 5 -2 -3 384.79 12.16 5 -2 -3 386.23 11.46 5 -2 -2 90.01 4.41 5 -2 -2 85.44 4.56 5 -2 -2 82.66 4.90 5 -2 -2 83.16 4.48 5 -2 -1 391.48 11.18 5 -2 -1 360.83 11.98 5 -2 0 305.76 9.35 5 -2 0 282.91 9.47 5 -2 0 281.54 10.09 5 -2 0 300.87 9.59 5 -2 1 15.75 2.06 5 -2 1 17.71 2.23 5 -2 1 16.57 1.99 5 -2 1 14.46 2.08 5 -2 2 3.84 1.41 5 -2 2 3.35 1.37 5 -2 2 4.99 1.47 5 -2 2 1.85 1.12 5 -2 2 4.85 1.39 5 -2 3 142.31 5.31 5 -2 3 140.74 5.54 5 -2 3 135.90 5.49 5 -2 3 123.33 5.37 5 -2 3 132.88 5.24 5 -2 4 90.33 3.80 5 -2 4 109.18 4.60 5 -2 4 106.75 4.48 5 -2 4 96.42 4.48 5 -2 4 97.60 4.01 5 -2 5 10.04 1.49 5 -2 5 10.80 1.47 5 -2 5 10.75 1.57 5 -2 6 16.82 1.64 5 -2 6 0.05 0.33 5 -2 7 119.78 4.08 5 -2 8 12.31 1.06 5 -1 -6 12.57 1.72 5 -1 -6 13.73 2.01 5 -1 -5 333.20 10.22 5 -1 -5 344.64 10.21 5 -1 -5 338.14 10.98 5 -1 -4 142.21 5.87 5 -1 -4 144.46 5.78 5 -1 -4 144.40 5.85 5 -1 -4 139.07 6.30 5 -1 -3 299.73 9.65 5 -1 -3 312.08 9.51 5 -1 -3 311.39 9.69 5 -1 -3 303.14 10.33 5 -1 -2 115.23 5.26 5 -1 -2 122.21 5.13 5 -1 -2 121.05 5.45 5 -1 -2 122.66 5.36 5 -1 -2 112.50 5.70 5 -1 -1 47.13 3.10 5 -1 -1 51.59 3.44 5 -1 -1 51.59 3.37 5 -1 -1 49.95 3.72 5 -1 -1 46.37 3.26 5 -1 0 165.11 6.52 5 -1 0 175.81 6.38 5 -1 0 177.55 6.76 5 -1 0 162.42 7.06 5 -1 1 213.15 7.62 5 -1 1 214.31 7.36 5 -1 1 213.89 7.59 5 -1 2 123.34 5.43 5 -1 2 122.77 5.43 5 -1 2 130.55 5.37 5 -1 2 126.98 5.44 5 -1 3 54.81 3.49 5 -1 3 42.50 3.11 5 -1 3 48.87 3.20 5 -1 3 51.39 3.34 5 -1 3 44.22 3.10 5 -1 3 46.90 3.18 5 -1 4 761.30 19.02 5 -1 4 735.39 18.50 5 -1 4 762.56 18.77 5 -1 4 701.99 18.42 5 -1 4 737.96 18.22 5 -1 5 2.27 1.32 5 -1 5 3.32 1.30 5 -1 5 4.23 1.31 5 -1 5 2.70 1.20 5 -1 6 23.53 2.33 5 -1 6 23.72 2.24 5 -1 6 21.87 2.09 5 -1 7 57.29 3.26 5 -1 7 54.33 3.02 5 -1 7 50.91 2.78 5 -1 8 159.91 4.13 5 -1 8 -0.09 0.25 5 -1 9 56.57 2.53 5 -1 9 46.81 2.49 5 0 -7 46.16 3.31 5 0 -6 290.90 9.65 5 0 -5 257.56 8.02 5 0 -5 242.32 8.64 5 0 -5 248.60 8.02 5 0 -4 126.45 5.09 5 0 -4 118.72 5.56 5 0 -4 120.13 5.03 5 0 -3 450.61 12.40 5 0 -3 447.39 12.16 5 0 -3 435.87 12.16 5 0 -3 437.79 12.92 5 0 -2 281.00 8.82 5 0 -2 282.34 8.66 5 0 -2 273.96 8.63 5 0 -2 280.09 9.34 5 0 -1 40.80 2.86 5 0 -1 42.24 2.80 5 0 -1 41.61 3.16 5 0 0 3.44 1.04 5 0 0 4.22 1.30 5 0 0 4.09 1.25 5 0 1 261.97 8.11 5 0 1 262.01 8.22 5 0 1 260.63 8.25 5 0 1 244.66 8.67 5 0 2 711.90 17.72 5 0 2 698.83 17.43 5 0 2 721.02 17.74 5 0 2 708.82 17.77 5 0 3 87.05 4.22 5 0 3 81.14 4.01 5 0 3 85.65 4.10 5 0 3 81.29 4.03 5 0 4 148.96 5.90 5 0 4 134.96 5.49 5 0 4 146.84 5.97 5 0 4 148.82 5.62 5 0 4 143.84 5.62 5 0 5 460.45 12.79 5 0 5 444.31 12.28 5 0 5 437.13 12.27 5 0 5 475.91 12.94 5 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7.88 5 4 7 157.22 6.53 5 4 7 143.90 6.38 5 4 7 163.57 6.22 5 4 8 177.28 6.95 5 4 8 175.73 6.59 5 4 9 294.17 9.79 5 4 9 293.34 9.42 5 4 10 24.27 2.31 5 4 11 121.94 4.83 5 4 11 115.39 4.66 5 4 12 198.55 5.88 5 4 12 192.83 5.78 5 5 3 258.15 9.20 5 5 4 43.91 2.98 5 5 5 103.35 4.87 5 5 6 171.80 6.81 5 5 6 166.85 7.05 5 5 6 170.46 6.23 5 5 7 85.79 4.65 5 5 7 72.04 4.47 5 5 7 82.27 4.21 5 5 8 4.23 1.36 5 5 8 3.85 1.46 5 5 9 442.07 12.87 5 5 9 423.01 12.27 5 5 10 50.90 3.34 5 5 10 50.71 3.15 5 5 11 10.05 1.47 5 5 11 10.72 1.55 5 5 12 45.40 2.24 5 6 2 183.67 7.63 5 6 3 283.79 10.04 5 6 4 69.19 4.51 5 6 5 183.84 6.86 5 6 5 196.72 7.82 5 6 6 28.12 2.61 5 6 6 33.74 3.05 5 6 7 263.41 8.76 5 6 7 245.23 8.01 5 6 8 45.20 3.25 5 6 8 35.66 2.76 5 6 9 38.31 2.94 5 6 9 37.90 2.69 5 6 10 596.12 14.99 5 6 10 567.44 14.37 5 6 11 0.68 0.70 5 6 11 0.13 0.79 5 7 7 43.88 2.78 5 7 8 153.47 5.50 5 7 9 44.48 2.61 5 7 10 6.05 1.02 6 -3 -4 73.38 2.77 6 -3 -4 71.10 2.80 6 -3 -3 15.96 1.37 6 -3 -3 13.89 1.33 6 -3 -2 10.72 1.20 6 -3 -2 9.10 1.06 6 -3 -2 9.90 1.20 6 -3 -1 60.64 2.49 6 -3 0 36.79 1.94 6 -3 0 32.98 1.75 6 -3 0 36.36 1.99 6 -3 1 0.35 0.59 6 -3 1 0.65 0.51 6 -2 -6 79.36 2.97 6 -2 -6 84.35 3.05 6 -2 -5 8.71 1.25 6 -2 -5 9.41 1.25 6 -2 -4 74.94 3.44 6 -2 -4 71.00 3.42 6 -2 -3 78.54 3.69 6 -2 -3 71.71 3.30 6 -2 -3 76.20 3.71 6 -2 -2 7.82 1.54 6 -2 -2 5.83 1.21 6 -2 -2 7.78 1.42 6 -2 -1 9.83 1.42 6 -2 0 329.96 9.39 6 -2 0 309.19 8.80 6 -2 0 338.08 9.50 6 -2 1 70.33 3.33 6 -2 1 70.29 3.37 6 -2 2 3.92 1.07 6 -2 2 3.85 0.95 6 -2 2 3.91 0.98 6 -2 3 -0.19 0.37 6 -2 3 -0.13 0.31 6 -2 4 131.96 4.04 6 -1 -6 199.30 6.18 6 -1 -6 210.67 6.28 6 -1 -5 99.30 4.29 6 -1 -4 347.08 10.22 6 -1 -3 10.45 1.81 6 -1 -2 24.98 2.16 6 -1 -2 25.92 2.51 6 -1 -1 2.91 1.54 6 -1 -1 2.36 1.14 6 -1 0 0.39 0.98 6 -1 0 0.31 1.27 6 -1 1 695.52 17.25 6 -1 1 738.21 18.42 6 -1 1 717.08 18.19 6 -1 2 53.19 3.01 6 -1 2 60.71 3.44 6 -1 3 7.97 1.43 6 -1 3 10.26 1.41 6 -1 3 7.48 1.56 6 -1 4 96.11 3.29 6 -1 4 107.20 3.99 6 -1 5 166.53 5.63 6 -1 6 76.59 3.13 6 0 -6 151.19 5.34 6 0 -5 237.96 7.72 6 0 -4 22.50 2.28 6 0 -3 235.87 7.81 6 0 -3 223.95 7.78 6 0 -2 351.68 10.51 6 0 -2 352.64 10.51 6 0 -2 340.34 10.49 6 0 -1 205.31 7.32 6 0 -1 204.18 7.28 6 0 -1 172.86 7.47 6 0 -1 181.46 7.00 6 0 0 0.32 1.19 6 0 1 122.56 5.46 6 0 1 129.83 5.51 6 0 1 117.98 5.37 6 0 2 320.55 10.14 6 0 2 328.56 10.03 6 0 3 68.13 3.75 6 0 3 78.62 4.22 6 0 3 74.63 3.95 6 0 4 36.50 2.71 6 0 4 32.10 2.50 6 0 5 49.96 2.94 6 0 5 46.75 2.90 6 0 6 255.36 7.98 6 0 6 258.03 7.91 6 0 7 25.63 2.04 6 0 7 20.10 1.79 6 0 8 58.90 2.72 6 0 8 50.42 2.35 6 0 9 97.31 3.27 6 1 -5 230.21 7.45 6 1 -4 190.50 6.71 6 1 -4 183.08 6.69 6 1 -3 3.33 1.18 6 1 -3 2.37 1.28 6 1 -2 17.28 1.99 6 1 -2 19.09 2.13 6 1 -1 820.57 20.35 6 1 -1 832.98 20.48 6 1 0 16.16 2.03 6 1 1 6.26 1.50 6 1 1 5.58 1.47 6 1 2 188.58 6.57 6 1 2 195.52 6.97 6 1 3 121.19 5.04 6 1 3 127.47 5.52 6 1 3 127.70 5.22 6 1 3 109.10 5.01 6 1 4 205.72 7.10 6 1 4 219.14 7.64 6 1 4 211.09 7.05 6 1 5 147.11 5.70 6 1 5 142.85 5.32 6 1 6 240.09 7.83 6 1 7 339.59 9.91 6 1 7 356.08 10.15 6 1 8 1.52 0.99 6 1 9 63.88 2.91 6 1 9 63.42 2.74 6 2 -5 30.27 2.31 6 2 -4 744.13 18.32 6 2 -3 208.49 7.18 6 2 -1 193.99 6.62 6 2 1 16.46 1.95 6 2 2 46.15 3.09 6 2 2 47.32 3.10 6 2 3 329.89 9.58 6 2 3 352.45 10.48 6 2 3 344.59 10.13 6 2 4 284.07 8.65 6 2 4 287.26 9.29 6 2 4 286.68 8.79 6 2 5 76.67 3.88 6 2 5 80.10 4.29 6 2 5 81.80 3.83 6 2 6 21.75 2.15 6 2 6 21.03 2.32 6 2 7 116.87 4.87 6 2 8 127.79 4.96 6 2 8 113.71 4.86 6 2 9 19.92 1.84 6 2 9 16.86 1.73 6 2 10 73.06 2.86 6 2 10 39.72 2.00 6 3 -5 43.27 2.64 6 3 1 410.01 11.28 6 3 2 245.70 7.95 6 3 3 81.55 4.09 6 3 3 70.92 4.17 6 3 4 369.08 10.50 6 3 4 302.04 10.07 6 3 5 143.93 5.42 6 3 5 145.45 5.97 6 3 6 2.67 1.07 6 3 6 3.81 1.43 6 3 6 4.33 1.06 6 3 7 59.52 3.40 6 3 7 65.27 3.80 6 3 8 110.84 4.68 6 3 8 117.32 5.06 6 3 9 29.48 2.24 6 3 10 2.85 0.92 6 3 10 4.77 1.06 6 3 11 104.38 3.43 6 3 11 92.16 3.26 6 4 2 267.44 8.22 6 4 3 20.57 2.10 6 4 3 20.56 2.47 6 4 4 28.49 2.51 6 4 4 24.59 2.69 6 4 5 230.93 7.79 6 4 5 192.35 7.77 6 4 6 110.33 4.57 6 4 6 117.06 5.22 6 4 7 7.69 1.42 6 4 7 8.73 1.68 6 4 8 268.04 8.24 6 4 8 266.51 8.77 6 4 9 76.73 3.66 6 4 9 85.65 4.10 6 4 10 51.68 2.72 6 4 11 4.13 0.81 6 4 11 4.36 0.89 6 5 3 126.05 6.11 6 5 4 7.73 1.48 6 5 4 5.82 1.69 6 5 5 39.24 2.90 6 5 5 33.80 3.15 6 5 6 169.38 6.58 6 5 7 78.78 4.16 6 5 7 66.40 3.40 6 5 8 25.70 2.44 6 5 8 20.16 1.90 6 5 9 217.56 6.83 6 5 9 237.02 7.60 6 5 10 1.88 0.79 6 5 10 0.65 0.89 6 5 11 28.46 1.81 6 6 2 229.30 8.84 6 6 3 107.68 5.72 6 6 6 204.97 7.07 6 6 7 149.79 5.78 6 6 8 62.73 3.46 6 6 9 71.58 3.46 6 6 10 92.59 3.60 6 7 8 20.78 1.57 6 7 9 0.29 0.52 7 -2 -2 75.14 2.68 7 -2 -2 80.45 2.78 7 -1 -5 25.03 1.47 7 -1 -5 25.76 1.50 7 -1 -4 2.36 0.83 7 -1 -4 1.47 0.75 7 -1 -3 82.85 3.46 7 -1 -3 85.83 3.52 7 -1 -2 279.52 8.10 7 -1 -2 295.25 8.21 7 -1 -1 56.61 2.93 7 -1 0 84.34 3.57 7 -1 0 86.78 3.65 7 -1 1 38.06 2.22 7 -1 1 39.31 2.27 7 -1 2 46.61 2.26 7 -1 2 50.03 2.36 7 0 -5 270.93 7.52 7 0 -4 119.89 4.64 7 0 -3 3.77 1.24 7 0 -2 57.21 3.33 7 0 -1 409.75 11.52 7 0 1 48.58 3.03 7 0 1 43.03 2.85 7 0 2 75.72 3.74 7 0 2 76.40 3.63 7 0 3 108.12 4.51 7 0 3 119.24 4.35 7 0 4 -0.04 0.28 7 0 4 0.04 0.25 7 0 5 52.41 2.58 7 0 6 52.27 2.27 7 1 -5 0.47 0.84 7 1 -4 395.19 10.90 7 1 -3 14.39 1.91 7 1 -2 37.33 2.78 7 1 -1 40.31 2.84 7 1 -1 42.71 3.02 7 1 0 124.39 5.20 7 1 1 8.13 1.63 7 1 1 8.26 1.60 7 1 2 63.97 3.59 7 1 2 65.96 3.60 7 1 3 333.69 9.86 7 1 3 330.27 9.59 7 1 4 189.86 6.52 7 1 4 185.90 6.09 7 1 5 198.26 6.50 7 1 7 111.11 3.85 7 2 -5 0.13 0.81 7 2 -4 84.10 3.89 7 2 -3 317.58 9.51 7 2 -2 3.21 1.34 7 2 -1 57.23 3.33 7 2 -1 68.29 3.81 7 2 0 194.42 6.86 7 2 0 204.50 7.26 7 2 1 151.87 5.86 7 2 2 45.69 3.06 7 2 2 43.85 3.03 7 2 3 170.63 6.20 7 2 4 229.06 7.29 7 2 5 19.81 1.78 7 2 5 14.51 1.50 7 2 6 175.02 5.64 7 2 7 4.59 1.00 7 2 8 77.50 2.96 7 3 -5 39.94 2.35 7 3 -4 23.96 2.08 7 3 -3 87.14 4.11 7 3 -2 119.91 5.15 7 3 -1 19.26 2.17 7 3 1 177.97 6.31 7 3 2 28.44 2.52 7 3 3 5.68 1.40 7 3 3 5.68 1.52 7 3 4 268.09 8.53 7 3 4 260.54 8.17 7 3 5 229.94 7.58 7 3 5 220.17 6.97 7 3 6 12.38 1.66 7 3 7 118.78 4.32 7 3 7 133.72 4.97 7 3 8 314.93 8.40 7 3 8 350.21 9.16 7 4 -4 33.14 2.30 7 4 3 32.25 2.49 7 4 4 1.45 1.04 7 4 5 380.43 10.85 7 4 5 371.58 10.39 7 4 6 132.86 4.57 7 4 6 -0.06 0.32 7 4 7 30.28 2.35 7 4 8 13.44 1.57 7 4 9 270.27 7.48 7 5 4 86.54 3.98 7 5 5 44.47 2.85 7 5 6 468.08 8.20 7 5 6 19.17 1.85 7 5 7 10.16 1.50 7 5 8 3.70 1.08 7 5 9 38.66 2.18 7 6 7 167.98 5.34 7 6 8 53.03 2.49 8 0 -2 19.04 1.31 8 0 -2 19.81 1.34 8 0 -1 3.61 0.76 8 0 -1 3.49 0.72 8 0 0 160.64 4.68 8 0 0 172.22 4.78 8 1 -4 313.71 7.77 8 1 -3 15.53 1.41 8 1 -2 18.10 1.63 8 1 -1 101.55 3.95 8 1 1 155.63 5.10 8 1 2 75.94 3.06 8 2 -4 80.77 3.14 8 2 -3 194.98 6.02 8 2 -2 105.59 4.20 8 2 -1 31.28 2.25 8 2 1 114.71 4.27 8 2 1 121.15 4.61 8 2 2 5.19 1.14 8 2 2 3.23 1.01 8 2 3 18.81 1.65 8 2 3 19.32 1.67 8 2 4 0.04 0.32 8 2 4 145.48 3.74 8 2 5 16.25 1.38 8 3 -4 11.56 1.25 8 3 -3 133.00 4.67 8 3 -2 83.62 3.69 8 3 -1 130.17 4.95 8 3 0 193.47 6.45 8 3 2 77.29 3.49 8 3 2 94.37 3.93 8 3 3 0.89 0.86 8 3 3 1.14 0.92 8 3 4 13.87 1.52 8 3 4 14.87 1.51 8 3 5 242.88 6.87 8 3 6 58.03 2.56 8 4 -4 199.59 5.62 8 4 -3 51.26 2.61 8 4 -2 138.02 4.97 8 4 -1 165.01 5.74 8 4 0 37.25 2.54 8 4 2 207.53 6.74 8 4 3 117.07 4.53 8 4 4 0.58 0.76 8 4 4 1.30 0.91 8 4 5 46.54 2.27 8 4 5 0.19 0.34 8 4 6 28.94 1.85 8 5 -3 59.98 2.71 8 5 -2 35.50 2.28 8 5 -1 129.07 4.85 8 5 3 185.31 6.14 8 5 4 55.07 2.85 8 5 5 -0.35 0.40 8 6 -2 2.93 0.90 8 6 5 -0.09 0.39 9 4 0 27.30 1.64 9 5 0 67.44 2.60 0 0 0 0.00 0.00 TITL TX801 in P1 REM P1 (#1 in standard setting) CELL 1.54184 7.304480 7.627848 11.866600 78.4310 87.9693 62.8999 ZERR 3.00 0.000334 0.000418 0.000448 0.0039 0.0034 0.0050 LATT -1 SFAC C H N O UNIT 33.00 30.00 3.00 3.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 25244 _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 1.431 _oxdiff_exptl_absorpt_empirical_full_min 0.835