data_tx758_compound_4u _audit_creation_date 2019-05-16 _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 'C16 H11 N O2' _chemical_formula_sum 'C16 H11 N O2' _chemical_formula_weight 249.26 _chemical_melting_point ? _chemical_oxdiff_usercomment 'C H 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 7.2824(2) _cell_length_b 8.2333(3) _cell_length_c 9.9984(4) _cell_angle_alpha 97.900(3) _cell_angle_beta 90.784(3) _cell_angle_gamma 104.758(3) _cell_volume 573.46(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4311 _cell_measurement_temperature 169.99(11) _cell_measurement_theta_max 75.1490 _cell_measurement_theta_min 4.4510 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.777 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.92004 _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 1.444 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 260 _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.54 _exptl_crystal_size_min 0.42 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0214 _diffrn_reflns_av_unetI/netI 0.0228 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.948 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 6526 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.429 _diffrn_reflns_theta_min 4.470 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 169.99(11) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.948 _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 -120.00 -35.00 0.50 0.05 -- -47.20 -41.00 30.00 170 2 \w -25.00 59.00 0.50 0.05 -- 47.20 -41.00 30.00 168 3 \w 35.00 120.00 0.50 0.05 -- 47.20 41.00-177.00 170 4 \w -168.00 -87.00 0.50 0.05 -- -99.00 -41.00 30.00 162 5 \w -111.00 -26.00 0.50 0.05 -- -99.00 41.00-177.00 170 6 \w 91.00 169.00 0.50 0.05 -- 103.25 41.00-177.00 156 7 \w 31.00 72.00 0.50 0.05 -- 103.25 -41.00 30.00 82 8 \w -93.00 -14.00 0.50 0.05 -- -47.20 125.00 -60.00 158 9 \w -51.00 -25.00 0.50 0.05 -- -47.20 41.00-177.00 52 10 \w -120.00 -72.00 0.50 0.05 -- -47.20-125.00 -30.00 96 11 \w -24.00 2.00 0.50 0.05 -- -47.20 41.00-177.00 52 12 \w 83.00 115.00 0.50 0.05 -- 47.20 38.00-150.00 64 13 \w -121.00 -28.00 0.50 0.05 -- -99.00 77.00 0.00 186 14 \w -166.00-115.00 0.50 0.05 -- -99.00 -94.00-150.00 102 15 \w -76.00 -30.00 0.50 0.05 -- -99.00 77.00-120.00 92 16 \w -162.00 -85.00 0.50 0.05 -- -99.00 -15.00-120.00 154 17 \w -117.00 -80.00 0.50 0.05 -- -99.00 77.00-120.00 74 18 \w 127.00 169.00 0.50 0.05 -- 103.25 45.00 -60.00 84 19 \w 31.00 112.00 0.50 0.05 -- 103.25 -15.00 0.00 162 20 \w 45.00 108.00 0.50 0.05 -- 103.25 -94.00 120.00 126 21 \w 39.00 104.00 0.50 0.05 -- 103.25 -94.00 60.00 130 22 \w 93.00 130.00 0.50 0.05 -- 103.25 30.00 -30.00 74 23 \w 82.00 114.00 0.50 0.05 -- 103.25 -45.00-180.00 64 24 \w 32.00 108.00 0.50 0.05 -- 103.25 -45.00 120.00 152 25 \w 77.00 107.00 0.50 0.05 -- 103.25 -94.00 0.00 60 26 \w 74.00 104.00 0.50 0.05 -- 103.25 -94.00-120.00 60 27 \w 44.00 72.00 0.50 0.05 -- 103.25 -94.00 0.00 56 28 \w 48.00 76.00 0.50 0.05 -- 103.25 -45.00-180.00 56 ; _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 -0.0159165000 _diffrn_orient_matrix_UB_12 -0.1920873000 _diffrn_orient_matrix_UB_13 -0.0225739000 _diffrn_orient_matrix_UB_21 -0.1839199000 _diffrn_orient_matrix_UB_22 -0.0314418000 _diffrn_orient_matrix_UB_23 0.0778039000 _diffrn_orient_matrix_UB_31 -0.1179045000 _diffrn_orient_matrix_UB_32 -0.0191734000 _diffrn_orient_matrix_UB_33 -0.1330337000 _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 2018 _reflns_number_total 2258 _reflns_odcompleteness_completeness 99.90 _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 0.231 _refine_diff_density_min -0.197 _refine_diff_density_rms 0.043 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 173 _refine_ls_number_reflns 2258 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0367 _refine_ls_restrained_S_all 1.072 _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^)+(0.0584P)^2^+0.1197P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0992 _refine_ls_wR_factor_ref 0.1062 _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 Aromatic/amide H refined with riding coordinates: C8(H8), C5(H5), C10(H10), C13(H13), C2(H2), C9(H9), C4(H4), C3(H3) 2.b Idealised Me refined as rotating group: C16(H16A,H16B,H16C) ; _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 O1 O 0.82509(13) 0.27324(11) 0.14660(9) 0.0390(2) Uani 1 1 d . . . . . O2 O 0.59666(13) 0.11758(12) 0.72010(9) 0.0376(2) Uani 1 1 d . . . . . N1 N 0.77128(13) 0.52614(12) 0.44737(9) 0.0284(2) Uani 1 1 d . . . . . C14 C 0.76160(16) 0.36579(15) 0.37865(11) 0.0292(3) Uani 1 1 d . . . . . C7 C 0.72103(15) 0.51383(15) 0.57873(11) 0.0279(3) Uani 1 1 d . . . . . C6 C 0.82582(15) 0.65154(15) 0.36253(11) 0.0279(3) Uani 1 1 d . . . . . C1 C 0.85631(15) 0.57046(15) 0.23546(12) 0.0289(3) Uani 1 1 d . . . . . C12 C 0.68001(15) 0.33902(16) 0.59065(11) 0.0289(3) Uani 1 1 d . . . . . C8 C 0.71015(17) 0.63824(17) 0.68640(12) 0.0332(3) Uani 1 1 d . . . . . H8 H 0.735113 0.752507 0.676952 0.040 Uiso 1 1 calc R . . . . C15 C 0.81641(16) 0.38458(16) 0.23858(11) 0.0303(3) Uani 1 1 d . . . . . C5 C 0.84744(17) 0.82399(16) 0.38882(12) 0.0332(3) Uani 1 1 d . . . . . H5 H 0.825980 0.876512 0.473450 0.040 Uiso 1 1 calc R . . . . C10 C 0.62166(17) 0.40916(17) 0.82457(12) 0.0350(3) Uani 1 1 d . . . . . H10 H 0.590221 0.377370 0.908761 0.042 Uiso 1 1 calc R . . . . C13 C 0.70384(16) 0.24718(15) 0.46319(11) 0.0305(3) Uani 1 1 d . . . . . H13 H 0.684093 0.130273 0.441831 0.037 Uiso 1 1 calc R . . . . C2 C 0.91229(17) 0.66451(17) 0.13110(12) 0.0332(3) Uani 1 1 d . . . . . H2 H 0.933880 0.612047 0.046483 0.040 Uiso 1 1 calc R . . . . C9 C 0.65997(17) 0.58085(17) 0.80777(12) 0.0360(3) Uani 1 1 d . . . . . H9 H 0.651183 0.659786 0.881829 0.043 Uiso 1 1 calc R . . . . C11 C 0.63030(16) 0.28707(16) 0.71704(12) 0.0309(3) Uani 1 1 d . . . . . C4 C 0.90321(18) 0.91679(17) 0.28237(13) 0.0367(3) Uani 1 1 d . . . . . H4 H 0.919165 1.033684 0.296647 0.044 Uiso 1 1 calc R . . . . C3 C 0.93524(18) 0.83867(17) 0.15614(13) 0.0379(3) Uani 1 1 d . . . . . H3 H 0.972553 0.903773 0.087455 0.045 Uiso 1 1 calc R . . . . C16 C 0.5551(2) 0.06038(19) 0.84791(13) 0.0417(3) Uani 1 1 d . . . . . H16A H 0.536642 -0.060428 0.837880 0.063 Uiso 1 1 calc GR . . . . H16B H 0.441548 0.088562 0.879450 0.063 Uiso 1 1 calc GR . . . . H16C H 0.659175 0.114660 0.912112 0.063 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0510(5) 0.0387(5) 0.0269(5) 0.0030(4) 0.0098(4) 0.0115(4) O2 0.0462(5) 0.0402(5) 0.0278(5) 0.0144(4) 0.0071(4) 0.0084(4) N1 0.0329(5) 0.0304(5) 0.0217(5) 0.0055(4) 0.0044(4) 0.0069(4) C14 0.0321(6) 0.0317(6) 0.0241(6) 0.0040(5) 0.0029(4) 0.0086(5) C7 0.0258(5) 0.0372(6) 0.0208(5) 0.0066(5) 0.0022(4) 0.0071(4) C6 0.0247(5) 0.0342(6) 0.0248(6) 0.0081(5) 0.0012(4) 0.0054(4) C1 0.0266(5) 0.0358(6) 0.0249(6) 0.0070(5) 0.0027(4) 0.0077(5) C12 0.0267(5) 0.0373(7) 0.0237(6) 0.0085(5) 0.0022(4) 0.0080(5) C8 0.0338(6) 0.0376(7) 0.0278(6) 0.0043(5) 0.0032(5) 0.0086(5) C15 0.0303(6) 0.0370(7) 0.0240(6) 0.0058(5) 0.0038(4) 0.0088(5) C5 0.0350(6) 0.0343(6) 0.0297(6) 0.0053(5) 0.0030(5) 0.0075(5) C10 0.0330(6) 0.0496(8) 0.0229(6) 0.0093(5) 0.0051(5) 0.0094(5) C13 0.0343(6) 0.0327(6) 0.0257(6) 0.0065(5) 0.0039(5) 0.0094(5) C2 0.0340(6) 0.0421(7) 0.0260(6) 0.0104(5) 0.0056(5) 0.0115(5) C9 0.0372(6) 0.0464(7) 0.0240(6) 0.0011(5) 0.0041(5) 0.0118(5) C11 0.0278(5) 0.0396(7) 0.0263(6) 0.0104(5) 0.0031(4) 0.0072(5) C4 0.0387(6) 0.0341(6) 0.0389(7) 0.0121(5) 0.0050(5) 0.0087(5) C3 0.0381(6) 0.0438(7) 0.0355(7) 0.0180(6) 0.0086(5) 0.0106(5) C16 0.0455(7) 0.0491(8) 0.0330(7) 0.0206(6) 0.0075(6) 0.0087(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C15 1.2204(15) . ? O2 C11 1.3587(15) . ? O2 C16 1.4317(14) . ? N1 C14 1.3863(16) . ? N1 C7 1.3785(14) . ? N1 C6 1.4087(15) . ? C14 C15 1.4792(15) . ? C14 C13 1.3684(16) . ? C7 C12 1.4156(17) . ? C7 C8 1.3982(17) . ? C6 C1 1.3997(16) . ? C6 C5 1.3756(17) . ? C1 C15 1.4881(17) . ? C1 C2 1.3883(16) . ? C12 C13 1.4262(16) . ? C12 C11 1.4118(15) . ? C8 H8 0.9300 . ? C8 C9 1.3824(17) . ? C5 H5 0.9300 . ? C5 C4 1.3996(17) . ? C10 H10 0.9300 . ? C10 C9 1.4035(19) . ? C10 C11 1.3810(18) . ? C13 H13 0.9300 . ? C2 H2 0.9300 . ? C2 C3 1.3874(19) . ? C9 H9 0.9300 . ? C4 H4 0.9300 . ? C4 C3 1.3865(19) . ? C3 H3 0.9300 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 O2 C16 117.06(10) . . ? C14 N1 C6 111.31(10) . . ? C7 N1 C14 109.60(10) . . ? C7 N1 C6 139.08(11) . . ? N1 C14 C15 107.89(10) . . ? C13 C14 N1 109.63(10) . . ? C13 C14 C15 142.48(11) . . ? N1 C7 C12 105.98(10) . . ? N1 C7 C8 131.20(11) . . ? C8 C7 C12 122.82(11) . . ? C1 C6 N1 107.65(10) . . ? C5 C6 N1 130.14(11) . . ? C5 C6 C1 122.21(11) . . ? C6 C1 C15 109.21(10) . . ? C2 C1 C6 120.10(11) . . ? C2 C1 C15 130.69(11) . . ? C7 C12 C13 108.64(10) . . ? C11 C12 C7 119.09(11) . . ? C11 C12 C13 132.25(11) . . ? C7 C8 H8 122.1 . . ? C9 C8 C7 115.86(12) . . ? C9 C8 H8 122.1 . . ? O1 C15 C14 128.00(11) . . ? O1 C15 C1 128.06(11) . . ? C14 C15 C1 103.94(10) . . ? C6 C5 H5 121.5 . . ? C6 C5 C4 116.95(11) . . ? C4 C5 H5 121.5 . . ? C9 C10 H10 119.7 . . ? C11 C10 H10 119.7 . . ? C11 C10 C9 120.52(11) . . ? C14 C13 C12 106.13(11) . . ? C14 C13 H13 126.9 . . ? C12 C13 H13 126.9 . . ? C1 C2 H2 120.8 . . ? C3 C2 C1 118.38(12) . . ? C3 C2 H2 120.8 . . ? C8 C9 C10 123.13(12) . . ? C8 C9 H9 118.4 . . ? C10 C9 H9 118.4 . . ? O2 C11 C12 115.22(11) . . ? O2 C11 C10 126.21(11) . . ? C10 C11 C12 118.57(12) . . ? C5 C4 H4 119.2 . . ? C3 C4 C5 121.59(12) . . ? C3 C4 H4 119.2 . . ? C2 C3 H3 119.6 . . ? C4 C3 C2 120.77(11) . . ? C4 C3 H3 119.6 . . ? O2 C16 H16A 109.5 . . ? O2 C16 H16B 109.5 . . ? O2 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? _shelx_res_file ; TITL tx758_a.res in P-1 tx758.res created by SHELXL-2017/1 at 14:59:49 on 16-May-2019 REM Old TITL tx758_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.130, Rweak 0.003, Alpha 0.063, Orientation as input REM Formula found by SHELXT: C16 N O2 CELL 1.54184 7.2824 8.2333 9.9984 97.9 90.784 104.758 ZERR 2 0.0002 0.0003 0.0004 0.003 0.003 0.003 LATT 1 SFAC C H N O UNIT 32 22 2 4 L.S. 4 PLAN 5 BOND $H list 4 fmap 2 acta OMIT -3 -2 11 OMIT 4 -1 10 REM REM REM WGHT 0.058400 0.119700 FVAR 1.26874 O1 4 0.825091 0.273238 0.146602 11.00000 0.05095 0.03865 = 0.02692 0.00296 0.00982 0.01148 O2 4 0.596658 0.117576 0.720101 11.00000 0.04620 0.04016 = 0.02785 0.01439 0.00713 0.00837 N1 3 0.771284 0.526142 0.447370 11.00000 0.03291 0.03037 = 0.02172 0.00552 0.00439 0.00694 C14 1 0.761602 0.365794 0.378650 11.00000 0.03206 0.03167 = 0.02407 0.00400 0.00286 0.00862 C7 1 0.721027 0.513827 0.578733 11.00000 0.02581 0.03722 = 0.02077 0.00658 0.00220 0.00711 C6 1 0.825819 0.651541 0.362528 11.00000 0.02468 0.03421 = 0.02478 0.00805 0.00122 0.00544 C1 1 0.856307 0.570459 0.235459 11.00000 0.02657 0.03583 = 0.02495 0.00702 0.00266 0.00771 C12 1 0.680015 0.339020 0.590653 11.00000 0.02668 0.03732 = 0.02369 0.00846 0.00224 0.00801 C8 1 0.710145 0.638235 0.686401 11.00000 0.03379 0.03757 = 0.02782 0.00428 0.00320 0.00858 AFIX 43 H8 2 0.735113 0.752507 0.676952 11.00000 -1.20000 AFIX 0 C15 1 0.816410 0.384577 0.238576 11.00000 0.03027 0.03703 = 0.02402 0.00577 0.00377 0.00876 C5 1 0.847439 0.823992 0.388817 11.00000 0.03500 0.03432 = 0.02967 0.00526 0.00300 0.00755 AFIX 43 H5 2 0.825980 0.876512 0.473450 11.00000 -1.20000 AFIX 0 C10 1 0.621664 0.409165 0.824567 11.00000 0.03299 0.04958 = 0.02286 0.00926 0.00511 0.00936 AFIX 43 H10 2 0.590221 0.377370 0.908761 11.00000 -1.20000 AFIX 0 C13 1 0.703836 0.247182 0.463186 11.00000 0.03431 0.03275 = 0.02569 0.00652 0.00393 0.00943 AFIX 43 H13 2 0.684093 0.130273 0.441831 11.00000 -1.20000 AFIX 0 C2 1 0.912291 0.664508 0.131104 11.00000 0.03404 0.04210 = 0.02598 0.01041 0.00558 0.01153 AFIX 43 H2 2 0.933880 0.612047 0.046483 11.00000 -1.20000 AFIX 0 C9 1 0.659972 0.580854 0.807773 11.00000 0.03717 0.04639 = 0.02396 0.00109 0.00408 0.01185 AFIX 43 H9 2 0.651183 0.659786 0.881829 11.00000 -1.20000 AFIX 0 C11 1 0.630295 0.287073 0.717044 11.00000 0.02776 0.03964 = 0.02625 0.01041 0.00312 0.00722 C4 1 0.903209 0.916793 0.282369 11.00000 0.03870 0.03409 = 0.03893 0.01215 0.00498 0.00874 AFIX 43 H4 2 0.919165 1.033684 0.296647 11.00000 -1.20000 AFIX 0 C3 1 0.935243 0.838669 0.156143 11.00000 0.03808 0.04384 = 0.03550 0.01805 0.00859 0.01055 AFIX 43 H3 2 0.972553 0.903773 0.087455 11.00000 -1.20000 AFIX 0 C16 1 0.555081 0.060381 0.847914 11.00000 0.04546 0.04911 = 0.03299 0.02063 0.00748 0.00872 AFIX 137 H16A 2 0.536642 -0.060428 0.837880 11.00000 -1.50000 H16B 2 0.441548 0.088562 0.879450 11.00000 -1.50000 H16C 2 0.659175 0.114660 0.912112 11.00000 -1.50000 AFIX 0 HKLF 4 REM tx758_a.res in P-1 REM R1 = 0.0367 for 2018 Fo > 4sig(Fo) and 0.0423 for all 2258 data REM 173 parameters refined using 0 restraints END WGHT 0.0585 0.1187 REM Highest difference peak 0.231, deepest hole -0.197, 1-sigma level 0.043 Q1 1 0.6664 0.3110 0.6436 11.00000 0.05 0.23 Q2 1 0.7803 0.3584 0.3138 11.00000 0.05 0.20 Q3 1 0.9056 0.6119 0.1895 11.00000 0.05 0.17 Q4 1 0.6802 0.5913 0.7452 11.00000 0.05 0.15 Q5 1 0.9024 0.8649 0.3272 11.00000 0.05 0.15 ; _shelx_res_checksum 31083 _shelx_hkl_file ; 0 0 -1 1666.53 36.14 0 0 -2 3961.97 85.86 0 0 -3 1030.61 22.86 0 0 -4 645.19 14.79 0 0 -5 47.58 1.94 0 0 -6 7.14 0.89 0 0 -6 7.24 0.90 0 0 -7 919.96 20.56 0 0 -7 894.92 20.94 0 0 -7 886.16 21.26 0 0 -8 5.74 1.03 0 0 -9 146.27 4.31 0 0 -9 142.15 4.80 0 0 -9 152.33 4.94 0 0 -10 35.61 1.95 0 0 -10 35.01 1.53 0 0 -11 2.42 0.63 0 0 -12 18.29 0.92 0 1 -12 56.70 1.91 0 1 -12 53.73 1.92 0 1 -11 0.07 0.13 0 1 -11 2.54 0.65 0 1 -10 55.04 2.14 0 1 -9 115.76 3.93 0 1 -9 112.92 3.26 0 1 -8 114.68 3.98 0 1 -8 112.86 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7 -9 5.83 0.78 -1 7 -10 1.19 0.34 -1 7 -10 0.86 0.31 1 -6 -8 6.56 0.86 1 -6 -8 6.51 0.65 1 -6 -8 5.56 0.72 1 -6 -7 6.21 1.04 1 -6 -7 5.75 0.91 1 -6 -6 7.63 1.10 1 -6 -6 7.03 1.18 1 -6 -5 3.90 0.95 -1 6 5 2.95 0.54 1 -6 -5 3.10 1.02 1 -6 -5 4.00 1.10 1 -6 -4 10.85 1.38 1 -6 -4 10.49 1.45 -1 6 4 7.19 0.76 -1 6 3 22.49 1.50 1 -6 -3 21.30 1.22 1 -6 -3 21.62 1.24 1 -6 -3 22.63 1.76 -1 6 3 21.38 1.21 -1 6 2 153.22 4.59 1 -6 -2 172.41 4.69 -1 6 2 168.19 4.58 -1 6 2 172.81 5.15 1 -6 -2 166.89 4.65 1 -6 -2 173.53 4.59 1 -6 -1 130.10 3.82 1 -6 -1 137.46 3.89 -1 6 1 132.42 4.29 -1 6 1 128.42 3.82 1 -6 0 59.73 2.16 -1 6 0 56.54 2.21 -1 6 0 59.47 2.17 1 -6 0 63.41 2.22 -1 6 0 56.04 2.50 1 -6 1 38.01 1.63 -1 6 -1 36.07 1.68 1 -6 1 40.14 1.66 -1 6 -1 37.03 1.79 -1 6 -1 39.71 2.02 -1 6 -2 0.71 0.55 -1 6 -2 0.45 0.61 -1 6 -2 -0.04 0.53 1 -6 2 0.29 0.42 1 -6 2 0.89 0.45 1 -6 3 14.34 0.96 1 -6 3 12.41 0.92 -1 6 -3 11.42 1.17 -1 6 -3 12.87 1.14 -1 6 -3 11.28 0.80 1 -6 4 428.01 10.29 1 -6 4 433.19 10.31 -1 6 -4 421.06 10.82 -1 6 -4 417.45 10.17 -1 6 -4 432.90 10.88 1 -6 5 483.84 11.63 1 -6 5 482.28 11.63 -1 6 -5 483.58 11.63 -1 6 -5 491.54 12.33 1 -6 5 508.03 11.94 -1 6 -5 484.82 12.17 -1 6 -6 854.61 19.28 1 -6 6 817.00 19.43 -1 6 -7 113.92 3.54 -1 6 -7 109.41 4.04 -1 6 -8 18.74 1.48 -1 6 -8 17.55 1.16 -1 6 -9 34.72 1.80 -1 6 -9 34.17 1.84 -1 6 -9 37.43 1.66 -1 6 -10 5.51 0.66 -1 6 -10 4.63 0.65 1 -5 -9 14.89 1.05 1 -5 -9 14.57 0.88 1 -5 -8 14.06 1.28 1 -5 -8 13.61 1.35 1 -5 -7 65.86 2.96 1 -5 -7 65.83 3.15 1 -5 -6 449.21 11.93 1 -5 -6 441.58 11.69 1 -5 -6 428.17 11.88 -1 5 6 435.56 10.33 1 -5 -5 227.01 6.98 -1 5 5 217.44 5.64 1 -5 -5 216.59 6.90 1 -5 -5 223.28 6.77 1 -5 -4 101.69 3.01 -1 5 4 103.63 3.07 1 -5 -4 107.82 4.05 -1 5 3 15.66 0.85 1 -5 -3 18.15 0.96 -1 5 3 14.91 0.89 1 -5 -3 16.23 0.93 -1 5 3 13.31 1.10 1 -5 -2 0.06 0.32 1 -5 -2 0.36 0.33 -1 5 2 0.22 0.46 -1 5 2 0.31 0.32 -1 5 2 0.47 0.30 -1 5 1 473.10 11.16 1 -5 -1 493.48 11.18 1 -5 -1 487.67 11.17 -1 5 1 456.91 11.58 -1 5 0 14.70 1.06 -1 5 0 15.02 0.87 1 -5 1 9.38 0.68 -1 5 -2 57.10 2.16 1 -5 2 57.55 1.85 1 -5 2 48.41 1.67 -1 5 -2 51.39 2.02 1 -5 3 354.46 8.17 -1 5 -3 349.54 8.64 -1 5 -3 344.81 8.54 1 -5 3 314.61 7.93 -1 5 -3 325.35 8.58 -1 5 -3 338.92 8.04 1 -5 3 366.46 8.19 -1 5 -4 321.47 7.95 1 -5 4 338.90 7.90 -1 5 -4 314.53 8.30 -1 5 -4 327.53 7.87 -1 5 -4 324.35 8.39 1 -5 4 329.39 7.88 -1 5 -5 0.26 0.37 -1 5 -5 -0.05 0.50 -1 5 -5 0.34 0.45 1 -5 5 0.17 0.33 -1 5 -6 539.04 13.58 -1 5 -6 540.97 13.44 1 -5 6 542.09 12.97 -1 5 -6 559.24 12.94 -1 5 -6 559.54 13.18 -1 5 -7 100.64 3.78 -1 5 -7 107.71 3.75 -1 5 -7 107.48 3.55 -1 5 -7 106.01 3.35 -1 5 -8 118.54 4.21 -1 5 -8 127.05 3.83 -1 5 -8 122.03 4.12 -1 5 -9 41.94 2.06 -1 5 -9 39.39 2.12 -1 5 -10 22.66 1.28 -1 5 -10 25.26 1.28 -1 5 -10 22.93 1.35 -1 5 -11 14.28 0.82 1 -4 -10 0.06 0.10 1 -4 -10 2.26 0.53 1 -4 -9 8.74 0.80 1 -4 -9 8.56 1.06 1 -4 -9 8.31 1.10 1 -4 -8 44.86 2.54 1 -4 -8 44.06 2.36 1 -4 -7 229.82 6.86 1 -4 -7 211.98 6.92 1 -4 -7 215.19 6.93 1 -4 -6 361.33 10.11 -1 4 6 362.98 8.70 1 -4 -6 378.59 10.20 1 -4 -6 363.18 9.95 1 -4 -5 149.09 4.96 1 -4 -5 144.28 4.80 -1 4 5 144.18 3.88 1 -4 -5 144.01 4.91 -1 4 4 250.50 6.06 1 -4 -4 251.92 7.05 1 -4 -4 244.19 5.95 1 -4 -4 246.84 6.99 1 -4 -3 21.86 0.94 1 -4 -2 239.59 5.74 1 -4 -1 4.02 0.44 -1 4 0 712.13 16.30 1 -4 1 724.34 16.20 -1 4 -2 72.68 2.43 1 -4 2 80.20 2.21 1 -4 3 121.57 3.17 1 -4 4 129.45 3.37 -1 4 -4 130.89 3.77 -1 4 -4 129.69 3.43 -1 4 -5 148.97 3.82 1 -4 5 138.58 3.64 -1 4 -5 146.35 4.04 -1 4 -5 141.61 4.14 -1 4 -6 81.17 2.56 -1 4 -6 83.98 2.78 -1 4 -6 81.27 2.89 -1 4 -6 78.66 2.94 1 -4 6 74.86 2.45 -1 4 -7 186.48 5.67 -1 4 -7 194.81 5.48 -1 4 -7 192.50 5.58 -1 4 -8 2.60 0.81 -1 4 -8 3.67 0.77 -1 4 -8 3.41 0.60 -1 4 -8 2.54 0.76 -1 4 -9 6.76 0.92 -1 4 -9 6.92 0.80 -1 4 -9 7.32 0.94 -1 4 -9 5.92 0.97 -1 4 -10 1.32 0.51 -1 4 -10 1.76 0.51 -1 4 -10 1.37 0.60 -1 4 -10 1.37 0.58 -1 4 -11 4.24 0.53 1 -3 -11 15.19 0.86 1 -3 -10 0.02 0.11 1 -3 -10 1.05 0.57 1 -3 -9 -0.13 0.62 1 -3 -9 -0.12 0.41 1 -3 -8 6.01 1.10 1 -3 -8 5.60 0.85 1 -3 -8 4.57 1.02 1 -3 -8 5.54 0.75 1 -3 -8 6.30 1.24 1 -3 -7 115.43 4.42 1 -3 -7 113.64 3.79 1 -3 -7 117.41 4.29 1 -3 -7 121.84 3.62 -1 3 7 114.26 3.23 1 -3 -7 114.19 4.33 1 -3 -6 5.15 1.02 1 -3 -6 4.20 0.95 1 -3 -6 4.97 0.67 1 -3 -6 6.33 0.96 1 -3 -6 4.59 0.69 1 -3 -5 0.30 0.58 1 -3 -5 0.59 0.65 1 -3 -5 0.68 0.52 1 -3 -5 0.70 0.40 1 -3 -5 0.92 0.41 1 -3 -4 40.56 1.90 1 -3 -4 41.33 1.24 1 -3 -4 40.17 1.90 1 -3 -3 125.99 3.12 1 -3 -2 79.02 2.09 1 -3 -1 2.40 0.30 -1 3 0 529.49 9.94 -1 3 0 417.16 9.20 1 -3 1 49.92 1.44 1 -3 2 106.62 2.70 1 -3 3 48.75 1.42 1 -3 4 149.97 3.63 -1 3 -5 711.97 15.81 1 -3 5 673.27 15.16 -1 3 -6 63.81 2.31 -1 3 -6 66.10 2.44 -1 3 -6 63.25 2.38 -1 3 -6 65.81 2.11 -1 3 -7 7.24 0.92 -1 3 -7 7.54 0.89 -1 3 -7 8.61 0.75 -1 3 -8 0.64 0.45 -1 3 -8 0.13 0.64 -1 3 -8 0.22 0.58 -1 3 -8 0.42 0.56 -1 3 -9 331.90 8.34 -1 3 -9 322.55 8.49 -1 3 -9 343.28 8.89 -1 3 -9 336.35 8.83 -1 3 -10 53.12 2.15 -1 3 -10 55.33 2.34 -1 3 -10 50.43 1.98 -1 3 -11 0.28 0.47 -1 3 -11 -0.03 0.13 -1 3 -12 30.91 1.29 1 -2 -11 2.29 0.55 1 -2 -10 0.97 0.52 1 -2 -10 1.01 0.42 1 -2 -10 0.73 0.61 1 -2 -9 22.23 1.44 1 -2 -9 24.52 1.33 1 -2 -9 24.29 1.73 1 -2 -9 20.67 1.19 1 -2 -8 193.30 5.56 1 -2 -8 193.24 6.11 1 -2 -8 176.16 5.82 1 -2 -8 184.46 5.21 1 -2 -8 183.43 5.88 1 -2 -7 0.46 0.57 1 -2 -7 0.59 0.74 1 -2 -7 -0.20 0.66 1 -2 -7 -0.25 0.45 1 -2 -7 0.07 0.72 1 -2 -6 116.54 3.53 1 -2 -6 123.36 4.10 1 -2 -6 114.31 3.66 1 -2 -6 122.22 4.06 1 -2 -6 123.18 4.16 1 -2 -5 179.02 5.18 1 -2 -5 172.78 5.07 1 -2 -5 178.77 5.11 1 -2 -4 176.84 4.78 1 -2 -4 172.17 3.95 -1 2 4 172.72 4.16 1 -2 -3 1995.28 42.79 1 -2 -3 1928.49 42.20 1 -2 -2 375.88 8.38 1 -2 -1 280.24 6.32 -1 2 0 134.83 3.09 1 -2 1 1025.14 22.40 1 -2 2 55.43 1.45 1 -2 3 121.86 2.89 1 -2 4 2201.94 47.74 -1 2 -5 783.49 18.10 -1 2 -6 840.12 19.44 -1 2 -6 856.59 18.89 -1 2 -6 813.96 19.18 -1 2 -6 854.83 19.64 -1 2 -7 51.52 2.10 -1 2 -7 53.87 2.28 -1 2 -7 51.30 1.84 -1 2 -7 56.43 2.15 -1 2 -7 54.99 1.83 -1 2 -7 47.67 2.20 -1 2 -8 15.07 0.92 -1 2 -8 13.85 1.13 -1 2 -8 12.73 1.19 -1 2 -8 12.48 1.19 -1 2 -9 47.27 1.87 -1 2 -9 45.66 2.23 -1 2 -9 44.12 2.09 -1 2 -10 119.16 3.53 -1 2 -10 126.93 4.06 -1 2 -11 8.32 0.92 -1 2 -11 7.73 0.82 -1 2 -12 29.79 1.29 -1 2 -12 27.98 1.17 1 -1 -12 2.35 0.41 1 -1 -11 0.48 0.26 1 -1 -11 0.57 0.43 1 -1 -11 0.60 0.50 1 -1 -10 141.75 4.67 1 -1 -10 144.14 4.46 1 -1 -10 151.55 4.20 1 -1 -9 438.08 10.87 1 -1 -9 449.40 11.53 1 -1 -9 439.58 11.20 1 -1 -8 672.04 16.13 1 -1 -8 667.81 16.47 1 -1 -8 669.90 15.86 1 -1 -8 667.48 16.35 1 -1 -7 327.51 8.67 1 -1 -7 305.90 8.46 1 -1 -7 309.47 8.39 1 -1 -6 157.20 4.81 1 -1 -6 155.49 4.70 1 -1 -6 154.57 4.65 1 -1 -5 65.18 2.37 1 -1 -4 131.09 2.92 -1 1 4 129.33 3.01 1 -1 -3 899.35 19.57 -1 1 3 892.44 19.72 1 -1 -3 915.95 20.03 1 -1 -2 0.52 0.17 -1 1 2 0.30 0.22 -1 1 1 9.37 0.41 -1 1 0 586.43 12.88 -1 1 0 589.52 12.90 -1 1 -1 16.59 0.57 -1 1 -1 17.78 0.57 -1 1 -2 1.07 0.46 -1 1 -2 0.51 0.26 1 -1 3 117.12 2.65 -1 1 -3 116.29 3.19 -1 1 -3 111.06 2.77 -1 1 -4 61.08 2.11 1 -1 4 57.57 1.33 -1 1 -4 56.31 1.40 -1 1 -5 26.57 1.48 -1 1 -6 27.86 1.48 -1 1 -6 27.80 1.08 -1 1 -6 28.50 1.65 -1 1 -7 26.61 1.16 -1 1 -7 28.01 1.61 -1 1 -7 24.90 1.45 -1 1 -7 27.81 1.40 -1 1 -7 25.46 1.73 -1 1 -8 26.60 1.23 -1 1 -8 23.32 1.72 -1 1 -8 25.27 1.43 -1 1 -8 27.94 1.72 -1 1 -8 24.87 1.47 -1 1 -9 339.48 8.26 -1 1 -9 338.91 9.15 -1 1 -10 54.52 2.61 -1 1 -10 63.38 2.62 -1 1 -11 4.59 0.75 -1 1 -11 4.94 0.72 -1 1 -12 19.00 0.96 -1 1 -12 20.67 1.03 1 0 -12 25.78 1.16 1 0 -11 36.32 1.43 1 0 -11 34.84 1.70 1 0 -11 34.21 1.59 1 0 -10 28.21 1.48 1 0 -10 31.43 1.80 1 0 -10 27.05 1.64 1 0 -9 536.88 13.52 1 0 -8 685.24 16.97 1 0 -8 711.65 17.26 1 0 -7 9.88 1.04 1 0 -7 8.15 0.97 1 0 -7 7.47 0.93 1 0 -6 6.82 0.83 1 0 -6 6.21 0.79 1 0 -6 6.02 0.76 1 0 -6 7.01 0.86 1 0 -5 11.03 0.83 1 0 -4 77.22 2.15 1 0 -4 65.91 1.52 -1 0 3 587.56 12.94 1 0 -3 588.46 12.89 1 0 -3 606.44 13.23 -1 0 2 89.64 2.16 1 0 -2 85.44 2.14 -1 0 2 86.56 2.11 -1 0 1 105.54 2.56 -1 0 1 106.80 2.52 1 0 -1 106.10 2.36 -1 0 0 5.99 0.31 -1 0 0 5.92 0.32 -1 0 0 6.01 0.35 -1 0 0 6.08 0.27 -1 0 -1 450.99 10.15 -1 0 -1 462.86 10.19 -1 0 -1 447.96 10.26 -1 0 -1 474.64 10.15 -1 0 -2 0.51 0.19 -1 0 -3 560.72 12.38 -1 0 -3 585.86 13.01 1 0 3 565.06 12.35 -1 0 -4 885.82 20.17 -1 0 -5 10.30 1.03 -1 0 -6 0.06 0.62 -1 0 -6 -0.05 0.47 -1 0 -7 197.98 5.88 -1 0 -7 197.38 5.28 -1 0 -7 203.64 6.12 -1 0 -7 197.53 5.28 -1 0 -8 0.46 0.76 -1 0 -8 0.12 0.42 -1 0 -8 0.47 0.67 -1 0 -8 0.16 0.42 -1 0 -9 1034.37 24.33 -1 0 -9 1075.63 24.46 -1 0 -9 1054.93 24.67 -1 0 -9 1008.21 23.45 -1 0 -10 82.34 3.24 -1 0 -10 87.34 3.28 -1 0 -11 52.29 2.10 -1 0 -11 47.69 2.00 -1 0 -12 58.74 1.84 1 1 -12 5.53 0.60 1 1 -12 4.50 0.49 1 1 -11 0.53 0.40 1 1 -11 0.35 0.50 1 1 -11 0.70 0.55 1 1 -10 1.98 0.39 1 1 -10 2.05 0.72 1 1 -9 11.18 1.19 1 1 -9 12.99 0.84 1 1 -9 11.20 1.26 1 1 -8 102.57 3.77 1 1 -8 96.70 3.58 1 1 -7 0.05 0.56 1 1 -7 0.29 0.50 1 1 -7 0.24 0.68 1 1 -7 -0.09 0.46 1 1 -6 100.52 3.28 1 1 -6 99.13 3.09 1 1 -6 103.41 3.45 1 1 -5 420.15 9.87 -1 -1 4 193.16 4.41 1 1 -4 186.45 4.34 1 1 -4 193.16 4.68 -1 -1 3 1197.30 26.17 1 1 -3 1222.15 26.23 -1 -1 3 1202.65 26.26 1 1 -3 1180.12 26.10 -1 -1 2 67.35 1.81 -1 -1 2 67.64 1.75 1 1 -2 67.35 1.71 -1 -1 1 80.19 2.05 -1 -1 0 221.63 4.90 1 1 0 210.57 4.93 -1 -1 -1 146.36 3.57 1 1 1 142.80 3.40 -1 -1 -1 147.33 3.41 -1 -1 -2 26.96 0.87 1 1 2 26.39 0.81 -1 -1 -3 14.33 0.57 1 1 3 13.58 0.51 -1 -1 -4 16.10 0.57 -1 -1 -4 16.75 1.23 -1 -1 -5 81.95 2.95 -1 -1 -5 84.07 2.93 -1 -1 -5 79.98 3.01 -1 -1 -6 16.20 1.39 -1 -1 -6 15.41 1.13 -1 -1 -6 17.34 1.40 -1 -1 -6 14.81 1.23 -1 -1 -7 273.95 7.87 -1 -1 -7 273.36 7.70 -1 -1 -7 259.98 7.33 -1 -1 -7 270.59 6.99 -1 -1 -8 12.12 1.19 -1 -1 -8 11.16 1.42 -1 -1 -8 10.88 0.99 -1 -1 -8 12.00 1.29 -1 -1 -9 459.13 11.54 -1 -1 -9 437.87 10.89 -1 -1 -9 449.78 11.68 -1 -1 -10 29.00 1.73 -1 -1 -10 30.15 1.72 -1 -1 -11 57.48 2.12 -1 -1 -11 52.62 2.07 1 2 -12 43.03 1.17 1 2 -12 47.27 1.38 1 2 -11 34.70 1.54 1 2 -11 32.72 1.29 1 2 -11 34.92 1.49 1 2 -10 6.87 1.01 1 2 -10 6.30 0.95 1 2 -10 5.54 0.62 1 2 -9 471.23 12.21 1 2 -9 468.77 11.94 1 2 -8 64.36 2.97 1 2 -8 61.15 2.66 1 2 -8 67.46 2.70 1 2 -7 7.26 0.92 1 2 -7 8.65 1.13 1 2 -7 9.09 0.95 1 2 -6 72.56 2.68 1 2 -6 72.37 2.61 1 2 -5 2012.91 43.98 -1 -2 5 2004.15 43.59 1 2 -5 1966.16 43.33 -1 -2 4 692.74 15.30 -1 -2 4 682.03 15.44 1 2 -4 682.45 15.26 1 2 -3 1696.05 36.99 -1 -2 3 1691.25 37.11 -1 -2 2 203.90 4.93 1 2 -2 213.94 4.92 -1 -2 2 208.00 4.98 -1 -2 1 5.58 0.41 -1 -2 1 5.56 0.34 -1 -2 0 188.40 4.27 1 2 0 187.49 4.46 -1 -2 0 189.14 4.48 1 2 1 590.59 13.14 -1 -2 -1 581.64 13.15 -1 -2 -1 596.65 13.13 -1 -2 -2 528.80 11.96 -1 -2 -2 511.85 11.48 1 2 2 510.58 11.53 -1 -2 -3 51.39 1.55 1 2 3 51.25 1.52 -1 -2 -4 1235.46 26.71 1 2 4 1196.70 26.69 -1 -2 -5 11.43 1.10 -1 -2 -5 10.58 1.19 -1 -2 -5 9.20 0.89 -1 -2 -5 10.94 1.08 -1 -2 -6 6.30 1.02 -1 -2 -6 8.79 0.96 -1 -2 -6 5.53 1.09 -1 -2 -6 7.13 1.05 -1 -2 -7 29.87 1.61 -1 -2 -7 29.15 2.01 -1 -2 -7 30.51 1.81 -1 -2 -7 31.53 2.15 -1 -2 -7 30.60 1.98 -1 -2 -8 72.52 2.74 -1 -2 -8 70.29 3.39 -1 -2 -8 74.32 2.99 -1 -2 -8 72.16 3.26 -1 -2 -9 32.37 1.84 -1 -2 -9 30.80 1.59 -1 -2 -9 30.39 1.96 -1 -2 -10 0.42 0.57 -1 -2 -10 -0.10 0.37 -1 -2 -11 3.54 0.56 1 3 -12 9.55 0.61 1 3 -11 0.97 0.37 1 3 -11 1.16 0.55 1 3 -10 0.10 0.36 1 3 -10 -0.11 0.65 1 3 -10 0.68 0.69 1 3 -9 52.52 2.40 1 3 -9 46.87 2.54 1 3 -9 49.01 1.91 1 3 -9 49.53 2.41 1 3 -8 138.01 5.04 1 3 -8 155.04 4.88 1 3 -8 149.86 4.82 1 3 -7 6.78 0.95 1 3 -7 7.14 0.97 1 3 -6 240.25 6.68 1 3 -6 250.22 6.63 -1 -3 6 238.79 6.04 -1 -3 5 16.26 0.83 1 3 -5 15.54 1.07 -1 -3 5 15.40 0.91 -1 -3 5 15.04 0.94 1 3 -4 111.38 3.10 -1 -3 4 113.44 3.20 -1 -3 3 625.91 14.25 1 3 -3 648.57 14.19 -1 -3 3 603.43 14.11 -1 -3 2 72.24 2.13 1 3 -2 78.01 2.20 -1 -3 2 70.23 1.88 -1 -3 2 76.48 2.22 -1 -3 1 21.85 0.93 -1 -3 1 19.92 0.59 1 3 0 783.56 17.34 -1 -3 0 764.60 17.30 -1 -3 -1 197.70 4.87 -1 -3 -1 195.14 4.90 1 3 1 204.96 4.95 -1 -3 -2 1.19 0.29 -1 -3 -2 2.15 0.63 1 3 3 66.10 2.06 -1 -3 -3 65.71 2.55 -1 -3 -4 15.82 1.05 -1 -3 -4 13.81 1.19 -1 -3 -4 13.61 0.75 1 3 4 12.49 0.77 -1 -3 -5 26.01 1.72 -1 -3 -5 25.40 1.49 -1 -3 -6 3.17 0.91 -1 -3 -6 3.43 0.81 -1 -3 -6 2.75 1.03 -1 -3 -7 171.16 5.81 -1 -3 -7 168.82 5.24 -1 -3 -7 167.97 5.84 -1 -3 -8 35.00 2.31 -1 -3 -8 38.38 1.87 -1 -3 -9 13.82 1.04 -1 -3 -9 14.51 1.29 -1 -3 -10 2.01 0.43 -1 -3 -10 1.18 0.55 1 4 -11 16.16 0.87 1 4 -11 18.26 1.10 1 4 -10 20.36 1.47 1 4 -10 20.90 1.11 1 4 -9 -0.06 0.69 1 4 -9 0.12 0.67 1 4 -9 0.67 0.79 1 4 -8 -0.13 0.74 1 4 -8 0.34 0.77 1 4 -7 40.32 2.24 1 4 -7 46.39 2.28 1 4 -6 120.18 3.96 -1 -4 6 116.38 3.19 1 4 -5 23.23 1.24 1 4 -5 21.82 1.20 1 4 -5 22.81 1.46 1 4 -5 22.78 1.49 -1 -4 5 23.02 1.31 -1 -4 4 19.06 0.93 1 4 -4 17.86 1.21 -1 -4 4 18.77 1.13 1 4 -4 18.13 1.06 1 4 -4 18.96 1.12 1 4 -3 62.89 2.17 -1 -4 3 55.93 2.01 1 4 -3 63.99 2.13 -1 -4 3 57.68 1.84 -1 -4 3 59.37 2.13 -1 -4 2 135.09 3.56 -1 -4 2 136.51 3.79 -1 -4 2 141.60 3.87 1 4 -2 143.87 3.91 1 4 -2 139.88 3.87 -1 -4 1 14.40 0.88 -1 -4 1 14.35 0.73 -1 -4 1 14.71 0.89 -1 -4 0 476.83 11.23 1 4 0 481.72 11.33 1 4 0 488.25 11.37 -1 -4 -1 230.23 5.98 -1 -4 -1 237.24 5.82 -1 -4 -1 242.01 5.99 1 4 1 245.50 6.11 1 4 1 243.61 6.15 1 4 2 25.98 1.25 -1 -4 -2 24.68 1.51 1 4 2 28.04 1.32 -1 -4 -2 24.99 1.14 1 4 3 37.39 1.58 -1 -4 -3 36.81 2.04 1 4 3 40.12 1.65 -1 -4 -3 39.08 1.98 -1 -4 -4 1.64 0.83 -1 -4 -4 1.01 0.67 -1 -4 -4 1.89 0.43 -1 -4 -5 86.42 3.62 -1 -4 -5 91.15 3.81 -1 -4 -6 307.18 8.85 -1 -4 -7 371.35 10.31 -1 -4 -8 61.08 2.86 -1 -4 -8 61.09 2.42 -1 -4 -9 37.79 1.61 -1 -4 -10 5.79 0.60 1 5 -11 23.53 1.13 1 5 -11 26.86 1.03 1 5 -10 24.68 1.48 1 5 -9 2.14 0.52 1 5 -9 2.30 0.74 1 5 -8 65.99 2.32 1 5 -7 423.25 11.10 -1 -5 6 3.82 0.69 1 5 -6 3.66 0.95 -1 -5 6 3.14 0.49 -1 -5 5 1374.78 30.30 1 5 -5 1408.92 31.34 -1 -5 5 1405.03 31.02 1 5 -5 1350.02 30.81 -1 -5 5 1351.98 30.75 -1 -5 5 1347.32 30.74 1 5 -5 1338.77 30.90 -1 -5 4 158.46 4.17 1 5 -4 162.61 4.86 -1 -5 4 159.18 4.67 1 5 -4 156.84 4.62 1 5 -4 160.94 4.76 -1 -5 4 152.52 4.50 -1 -5 3 212.86 5.48 -1 -5 3 213.58 5.85 -1 -5 3 227.77 6.02 1 5 -3 226.27 6.13 1 5 -3 226.94 6.03 1 5 -3 221.90 6.07 -1 -5 2 354.01 8.90 1 5 -2 341.54 8.87 1 5 -2 367.22 9.15 1 5 -2 359.85 9.00 -1 -5 2 362.68 8.89 -1 -5 2 367.11 8.53 -1 -5 1 6.39 0.61 -1 -5 1 6.37 0.75 -1 -5 1 6.77 0.76 1 5 -1 7.98 0.89 -1 -5 1 5.54 0.73 1 5 -1 8.51 0.86 -1 -5 0 37.45 1.68 1 5 0 40.26 1.84 1 5 0 37.36 1.74 -1 -5 0 38.59 1.70 -1 -5 0 38.25 1.67 1 5 1 1.70 0.63 -1 -5 -1 2.28 0.54 -1 -5 -1 1.35 0.44 -1 -5 -1 1.17 0.45 -1 -5 -1 1.28 0.63 1 5 1 1.88 0.60 1 5 2 498.92 11.99 -1 -5 -2 490.55 11.78 -1 -5 -2 480.49 12.31 1 5 2 493.20 11.86 -1 -5 -2 480.09 11.57 -1 -5 -3 23.28 1.30 1 5 3 21.57 1.39 -1 -5 -3 20.31 1.26 -1 -5 -3 21.23 1.72 1 5 3 24.33 1.40 -1 -5 -3 24.20 1.72 -1 -5 -4 -0.08 0.74 -1 -5 -4 1.07 0.90 -1 -5 -5 108.17 4.21 -1 -5 -5 109.08 4.39 -1 -5 -6 138.72 4.93 -1 -5 -7 78.99 3.33 -1 -5 -7 86.40 2.98 -1 -5 -8 5.53 0.88 -1 -5 -9 20.52 0.97 1 6 -10 19.32 1.12 1 6 -10 18.45 0.88 1 6 -9 1.36 0.41 1 6 -8 5.61 0.64 1 6 -8 3.33 0.83 1 6 -7 19.90 1.56 1 6 -7 20.81 1.11 1 6 -6 0.03 0.35 -1 -6 6 0.71 0.39 1 6 -6 1.41 0.77 1 6 -6 0.75 0.51 -1 -6 6 0.22 0.48 1 6 -5 558.30 13.58 -1 -6 5 550.04 12.60 -1 -6 5 539.58 13.13 1 6 -5 553.12 12.60 1 6 -5 549.43 13.27 -1 -6 5 526.93 13.08 1 6 -5 510.41 13.21 -1 -6 5 533.31 13.33 1 6 -4 222.58 5.68 -1 -6 4 226.58 6.34 -1 -6 4 229.13 6.51 -1 -6 4 234.39 5.87 1 6 -4 228.29 6.56 1 6 -4 237.32 6.51 1 6 -4 226.18 6.53 -1 -6 3 190.14 5.43 -1 -6 3 186.59 4.95 -1 -6 3 188.69 5.52 1 6 -3 186.11 5.63 1 6 -3 177.45 5.39 1 6 -3 186.49 5.53 -1 -6 2 73.87 2.43 1 6 -2 67.90 2.87 -1 -6 2 69.96 2.71 1 6 -2 64.19 2.56 -1 -6 2 73.28 2.78 -1 -6 1 41.76 1.95 1 6 -1 39.25 2.03 1 6 -1 38.13 2.07 -1 -6 1 39.26 1.68 -1 -6 0 66.86 2.61 -1 -6 0 65.62 2.73 1 6 0 69.70 2.79 1 6 0 64.65 2.78 -1 -6 0 64.16 2.55 -1 -6 -1 2.75 0.83 1 6 1 1.22 0.65 -1 -6 -1 1.60 0.62 -1 -6 -1 2.52 0.63 1 6 1 3.23 0.80 1 6 2 20.20 1.49 -1 -6 -2 22.95 1.45 -1 -6 -2 23.92 1.73 -1 -6 -2 25.10 1.84 -1 -6 -2 23.62 1.46 1 6 2 22.66 1.51 -1 -6 -3 133.37 4.17 -1 -6 -3 136.36 4.90 -1 -6 -3 144.13 4.84 1 6 3 137.17 4.29 -1 -6 -3 130.06 4.13 -1 -6 -4 1.15 0.80 -1 -6 -5 0.94 0.79 -1 -6 -5 1.10 0.74 -1 -6 -6 5.12 0.94 -1 -6 -6 5.08 0.71 -1 -6 -6 5.78 0.98 -1 -6 -7 2.15 0.50 -1 -6 -7 1.49 0.63 -1 -6 -7 2.87 0.71 -1 -6 -8 5.37 0.51 1 7 -9 2.78 0.37 1 7 -9 2.46 0.57 1 7 -8 58.93 1.90 1 7 -8 59.72 2.31 1 7 -7 -0.06 0.34 1 7 -7 -0.37 0.62 -1 -7 6 49.02 1.62 1 7 -6 51.22 1.66 -1 -7 6 50.52 1.89 -1 -7 5 37.31 1.80 1 7 -5 37.70 1.91 -1 -7 5 34.68 1.49 1 7 -5 34.07 1.93 -1 -7 4 1.73 0.55 1 7 -4 2.34 0.72 1 7 -4 1.62 0.70 -1 -7 4 1.80 0.66 -1 -7 3 10.20 0.90 1 7 -3 11.09 1.08 -1 -7 3 12.56 1.16 -1 -7 3 10.44 1.05 1 7 -3 9.23 1.14 1 7 -3 11.23 1.20 -1 -7 2 22.75 1.51 -1 -7 2 18.20 1.40 1 7 -1 11.90 1.26 1 7 -1 10.64 1.21 -1 -7 1 12.21 1.11 -1 -7 0 212.51 6.46 -1 -7 0 235.57 6.48 -1 -7 0 236.91 6.51 -1 -7 0 216.18 6.25 1 7 0 236.07 6.67 1 7 0 214.22 6.61 -1 -7 -1 100.34 3.79 -1 -7 -1 104.28 3.61 1 7 1 100.49 3.68 -1 -7 -2 31.83 1.94 -1 -7 -2 33.40 1.74 1 7 2 32.03 1.81 -1 -7 -3 7.08 0.81 1 7 3 7.10 0.88 -1 -7 -3 7.42 1.07 -1 -7 -3 8.53 0.78 -1 -7 -4 16.46 1.35 -1 -7 -4 17.10 1.06 -1 -7 -5 0.63 0.40 -1 -7 -5 0.20 0.52 -1 -7 -5 1.16 0.69 -1 -7 -6 0.96 0.46 -1 -7 -6 1.14 0.37 -1 -7 -6 1.54 0.58 1 8 -8 2.73 0.48 1 8 -7 3.46 0.56 1 8 -6 -0.29 0.46 1 8 -5 5.18 0.76 1 8 -5 5.48 0.72 -1 -8 5 6.30 0.72 -1 -8 4 19.59 1.26 1 8 -4 18.55 1.32 1 8 -4 16.97 1.10 -1 -8 3 63.93 2.57 1 8 -3 63.92 2.70 -1 -8 2 0.37 0.59 1 8 -1 20.75 1.52 -1 -8 0 16.63 1.28 -1 -8 0 20.32 1.36 1 8 0 18.85 1.42 1 8 1 0.42 0.61 -1 -8 -1 1.12 0.59 -1 -8 -1 1.10 0.55 -1 -8 -2 -0.26 0.44 1 8 2 -0.09 0.49 -1 -8 -2 0.19 0.49 -1 -8 -3 0.08 0.35 -1 -8 -4 0.03 0.14 -1 -8 -4 48.28 1.73 -1 -8 -5 2.94 0.49 1 9 -4 2.51 0.51 -1 -9 4 2.62 0.50 -1 -9 3 18.31 1.05 1 9 -3 15.40 1.06 -1 -9 2 7.90 0.76 1 9 -1 23.10 1.32 1 9 0 -0.54 0.50 -1 -9 0 0.22 0.39 -1 -9 -1 0.52 0.32 1 9 1 0.42 0.36 -1 -9 -2 0.99 0.41 -2 10 0 21.63 1.07 2 -10 0 20.17 0.92 -2 10 -1 0.75 0.45 2 -10 2 0.70 0.35 -2 10 -3 5.53 0.61 2 -10 3 5.84 0.55 2 -9 -4 3.79 0.58 2 -9 -3 0.04 0.50 2 -9 -2 11.22 0.79 2 -9 -2 10.89 1.08 -2 9 2 10.82 0.90 2 -9 -1 11.19 0.88 2 -9 -1 11.91 1.16 -2 9 1 9.43 1.00 2 -9 0 0.54 0.47 -2 9 0 0.73 0.66 -2 9 -1 37.34 2.00 -2 9 -2 10.75 0.91 2 -9 2 13.08 1.01 -2 9 -3 7.25 0.84 -2 9 -3 6.30 0.94 2 -9 3 8.74 0.82 -2 9 -4 2.83 0.66 -2 9 -4 2.69 0.69 2 -9 4 4.32 0.62 2 -9 5 12.34 0.81 -2 9 -5 11.14 0.91 -2 9 -5 14.01 1.04 -2 9 -6 1.45 0.55 -2 9 -7 10.72 0.77 2 -8 -6 1.13 0.50 2 -8 -5 -0.05 0.57 2 -8 -4 24.29 1.63 2 -8 -4 19.85 1.24 -2 8 3 28.22 1.58 2 -8 -3 33.20 2.01 2 -8 -3 31.52 1.40 2 -8 -3 28.38 1.62 -2 8 2 5.40 0.88 2 -8 -2 5.65 0.69 -2 8 2 5.32 0.74 2 -8 -1 50.84 2.07 -2 8 1 51.97 2.49 2 -8 0 212.66 5.78 -2 8 0 225.84 6.51 -2 8 -1 3.18 0.96 -2 8 -1 3.01 0.70 2 -8 2 27.02 1.50 -2 8 -2 26.82 1.58 -2 8 -3 4.24 0.95 2 -8 3 3.11 0.65 -2 8 -3 4.49 0.86 -2 8 -4 244.86 7.09 -2 8 -4 251.71 6.97 2 -8 4 249.36 6.60 -2 8 -5 9.05 1.09 2 -8 5 8.13 0.81 -2 8 -5 8.14 0.98 -2 8 -6 3.15 0.54 -2 8 -6 3.77 0.86 -2 8 -7 30.74 1.34 -2 8 -8 8.13 0.81 -2 8 -9 40.40 1.39 2 -7 -7 12.87 1.06 2 -7 -6 3.26 0.62 2 -7 -6 3.17 0.81 2 -7 -5 4.26 0.96 2 -7 -5 4.01 0.78 2 -7 -4 12.11 1.41 2 -7 -4 11.21 1.19 2 -7 -3 80.45 2.70 -2 7 3 78.22 2.76 -2 7 3 80.60 2.74 -2 7 3 78.03 3.08 2 -7 -3 80.57 3.54 2 -7 -2 1.60 0.54 -2 7 2 1.92 0.58 2 -7 -2 2.11 0.57 -2 7 2 1.67 0.77 2 -7 -1 396.32 9.72 2 -7 -1 400.00 9.76 -2 7 1 382.62 9.81 -2 7 1 395.38 10.47 -2 7 0 129.04 4.06 2 -7 0 138.54 4.12 2 -7 0 140.55 4.13 -2 7 0 135.94 4.28 -2 7 0 142.37 4.81 -2 7 -1 1.02 0.82 -2 7 -1 1.54 0.71 -2 7 -1 1.73 0.68 2 -7 1 1.17 0.53 2 -7 1 1.95 0.56 -2 7 -2 16.85 1.30 2 -7 2 17.81 1.15 -2 7 -2 15.51 1.35 2 -7 2 15.77 1.10 2 -7 3 4.76 0.67 -2 7 -3 4.78 0.95 -2 7 -3 4.96 0.93 2 -7 3 4.45 0.66 2 -7 4 350.54 8.63 -2 7 -4 326.12 8.56 2 -7 4 337.67 8.59 -2 7 -4 348.88 9.15 -2 7 -4 366.79 9.41 -2 7 -5 359.64 9.26 2 -7 5 367.56 9.14 2 -7 5 378.95 9.39 -2 7 -5 369.94 9.81 -2 7 -5 381.55 9.78 -2 7 -6 17.19 1.25 -2 7 -6 21.12 1.31 -2 7 -7 1.11 0.53 -2 7 -7 1.92 0.82 -2 7 -8 3.56 0.60 -2 7 -8 4.97 0.85 -2 7 -9 16.64 0.92 -2 7 -9 16.15 1.01 2 -6 -8 -0.18 0.37 2 -6 -8 0.42 0.54 2 -6 -7 3.68 0.85 2 -6 -7 2.88 0.65 -2 6 7 3.30 0.46 2 -6 -6 93.37 3.80 2 -6 -6 91.95 3.46 -2 6 6 94.33 2.87 2 -6 -5 61.04 3.03 2 -6 -5 63.69 2.82 -2 6 5 65.90 2.29 2 -6 -5 59.23 3.05 -2 6 5 62.56 2.09 2 -6 -4 65.37 3.09 2 -6 -4 60.08 2.75 -2 6 4 62.36 2.14 2 -6 -4 58.87 2.96 -2 6 4 61.44 2.26 2 -6 -3 1036.47 23.43 -2 6 3 1052.41 23.56 2 -6 -3 1029.14 23.45 -2 6 3 1055.07 23.44 -2 6 3 1011.94 24.11 2 -6 -2 189.78 5.00 -2 6 2 186.90 5.04 -2 6 2 183.93 4.95 2 -6 -2 185.38 4.96 -2 6 2 178.16 5.55 2 -6 -1 581.44 13.39 -2 6 1 561.43 13.43 -2 6 1 574.92 13.40 -2 6 1 565.26 14.10 2 -6 0 140.46 3.93 -2 6 0 131.56 3.97 -2 6 0 143.55 4.56 2 -6 1 19.10 1.07 -2 6 -1 16.68 1.16 -2 6 -1 18.56 1.41 -2 6 -2 -0.06 0.65 -2 6 -2 0.36 0.56 2 -6 2 0.48 0.38 -2 6 -2 1.65 0.64 -2 6 -3 2.22 0.82 -2 6 -3 2.76 0.51 -2 6 -3 1.68 0.69 2 -6 3 2.34 0.49 -2 6 -3 2.67 0.71 -2 6 -4 152.79 4.37 2 -6 4 152.38 4.24 2 -6 4 154.59 4.23 -2 6 -4 157.21 4.74 -2 6 -4 141.36 4.76 -2 6 -5 7.52 0.98 2 -6 5 5.96 0.68 -2 6 -5 5.44 0.72 2 -6 5 5.93 0.67 -2 6 -5 7.31 0.83 -2 6 -6 205.26 6.06 -2 6 -6 203.50 5.64 2 -6 6 196.81 5.49 -2 6 -6 201.66 5.56 -2 6 -7 126.38 3.99 -2 6 -7 126.90 4.34 -2 6 -7 123.80 3.89 -2 6 -8 35.32 1.77 -2 6 -8 36.71 1.95 -2 6 -9 3.39 0.65 -2 6 -9 4.28 0.75 -2 6 -9 3.18 0.66 -2 6 -10 0.14 0.16 2 -5 -9 48.48 1.65 2 -5 -9 44.01 1.72 2 -5 -8 0.96 0.55 2 -5 -8 0.52 0.64 2 -5 -7 2.74 0.94 -2 5 7 4.33 0.54 2 -5 -7 2.35 0.78 2 -5 -6 259.99 7.73 2 -5 -6 245.25 7.62 -2 5 6 264.09 6.49 2 -5 -6 242.74 7.29 2 -5 -5 4.96 0.95 -2 5 5 6.57 0.69 2 -5 -5 6.59 1.21 2 -5 -5 5.82 1.11 2 -5 -4 240.93 7.12 -2 5 4 235.98 6.07 2 -5 -4 243.66 7.04 2 -5 -4 247.46 5.94 -2 5 3 1.12 0.52 2 -5 -3 0.89 0.33 -2 5 3 0.61 0.38 2 -5 -2 53.50 1.79 -2 5 2 51.64 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0.51 -7 -3 -3 24.26 1.03 -7 -4 4 1.81 0.29 -7 -4 3 223.44 5.41 -7 -4 3 222.50 5.32 -7 -4 2 -0.09 0.26 7 4 -2 0.06 0.31 -7 -4 2 0.02 0.25 7 4 -1 35.86 1.27 -7 -4 1 29.08 1.09 7 4 0 21.79 0.94 -7 -4 0 20.13 0.89 -8 7 0 52.78 1.59 -8 6 2 44.97 1.56 -8 6 1 5.60 0.64 -8 6 0 1.07 0.48 -8 6 -1 6.76 0.59 -8 6 -2 8.85 0.74 -8 6 -2 4.30 0.43 -8 5 4 8.55 0.50 -8 5 3 -0.11 0.30 -8 5 3 0.50 0.28 -8 5 2 0.24 0.42 -8 5 2 0.70 0.29 -8 5 1 47.56 1.98 -8 5 1 49.98 1.59 -8 5 0 24.24 1.38 -8 5 0 22.82 0.99 -8 5 0 25.54 0.96 -8 5 -1 40.20 1.43 -8 5 -2 0.02 0.11 -8 5 -2 0.26 0.50 -8 5 -2 -0.09 0.32 -8 5 -3 66.39 2.21 -8 5 -3 70.89 2.10 -8 5 -4 2.52 0.40 -8 5 -5 34.02 1.15 -8 4 5 10.52 0.54 -8 4 4 0.21 0.26 -8 4 3 6.29 0.65 -8 4 3 7.37 0.57 -8 4 2 2.77 0.62 -8 4 2 3.10 0.43 -8 4 1 56.77 2.33 -8 4 1 62.54 1.94 -8 4 0 2.36 0.69 -8 4 0 2.55 0.46 -8 4 0 1.94 0.34 -8 4 -1 13.13 1.08 -8 4 -1 11.50 0.81 -8 4 -2 -0.21 0.53 -8 4 -2 0.29 0.39 -8 4 -3 -0.13 0.43 -8 4 -3 0.97 0.38 -8 4 -4 2.49 0.45 -8 4 -5 1.90 0.38 -8 3 5 4.84 0.43 -8 3 4 0.94 0.32 -8 3 4 0.91 0.34 -8 3 3 55.01 2.06 -8 3 3 60.17 1.95 -8 3 2 46.66 1.97 -8 3 2 45.88 1.69 -8 3 1 3.97 0.74 -8 3 1 4.38 0.52 -8 3 0 20.58 0.95 -8 3 -1 2.09 0.65 -8 3 -1 2.55 0.52 -8 3 -2 4.44 0.72 -8 3 -2 5.51 0.65 -8 3 -3 17.44 1.04 -8 3 -3 16.57 0.81 -8 3 -3 19.79 1.03 -8 3 -4 6.77 0.54 -8 3 -5 0.39 0.30 -8 2 5 57.01 1.75 -8 2 4 32.25 1.05 -8 2 4 34.24 1.13 -8 2 3 1.29 0.49 -8 2 3 1.47 0.45 -8 2 2 65.70 2.45 -8 2 2 64.87 2.22 -8 2 2 70.11 2.30 -8 2 1 0.51 0.57 -8 2 1 0.12 0.36 -8 2 1 0.32 0.43 -8 2 0 0.64 0.32 -8 2 0 0.55 0.42 -8 2 -1 19.49 1.27 -8 2 -1 20.47 1.13 -8 2 -2 413.51 10.42 -8 2 -2 447.66 10.28 -8 2 -3 496.57 11.48 -8 2 -3 481.59 11.25 -8 2 -3 502.29 11.47 -8 2 -4 10.56 0.66 -8 2 -4 11.46 0.73 -8 2 -5 5.64 0.44 -8 2 -5 5.49 0.47 -8 1 5 74.14 2.15 -8 1 4 4.76 0.48 -8 1 4 6.37 0.57 -8 1 3 16.88 1.01 -8 1 3 17.62 1.00 -8 1 3 16.70 0.91 -8 1 2 26.68 1.37 -8 1 2 26.75 1.25 -8 1 2 25.88 1.27 -8 1 1 0.39 0.39 -8 1 1 -0.25 0.49 -8 1 1 0.40 0.36 -8 1 0 7.61 0.61 -8 1 -1 81.12 2.79 -8 1 -1 88.20 2.75 -8 1 -2 16.90 1.04 -8 1 -2 16.55 0.83 -8 1 -2 17.94 0.98 -8 1 -2 18.37 0.98 -8 1 -3 506.69 3.85 -8 1 -3 519.33 4.07 -8 1 -4 32.19 1.16 -8 1 -4 30.16 1.11 -8 1 -5 7.26 0.47 -8 0 5 1.28 0.29 -8 0 4 66.18 1.89 -8 0 4 61.90 1.82 -8 0 3 20.33 1.02 -8 0 3 19.31 1.02 -8 0 3 19.69 0.97 -8 0 2 14.25 0.94 -8 0 2 13.35 0.85 -8 0 2 15.35 0.92 -8 0 1 0.20 0.38 -8 0 1 0.39 0.43 -8 0 1 0.03 0.32 -8 0 0 13.16 0.74 -8 0 -1 1.49 0.42 -8 0 -1 0.70 0.42 -8 0 -1 1.17 0.38 -8 0 -2 2.10 0.36 -8 0 -2 1.63 0.42 -8 0 -2 1.19 0.34 -8 0 -2 1.72 0.39 -8 0 -3 -0.01 0.08 -8 0 -3 0.03 0.11 -8 0 -4 0.42 0.23 -8 -1 5 54.92 1.56 -8 -1 3 18.59 0.86 -8 -1 3 17.61 0.89 -8 -1 3 16.09 0.81 -8 -1 2 0.29 0.32 -8 -1 2 0.21 0.34 -8 -1 2 0.57 0.31 -8 -1 1 3.40 0.50 -8 -1 1 3.98 0.53 -8 -1 1 3.35 0.42 -8 -1 0 3.42 0.50 -8 -1 0 -0.02 0.07 -8 -1 -1 5.62 0.54 -8 -1 -1 4.92 0.49 -8 -1 -2 0.50 0.23 -8 -1 -2 0.24 0.24 -8 -2 3 3.62 0.35 -8 -2 2 -0.22 0.26 -8 -2 2 0.03 0.20 -8 -2 1 -0.02 0.24 -8 -2 0 38.22 1.30 -8 -2 -1 71.65 1.95 -9 3 1 4.25 0.36 -9 3 0 3.71 0.37 -9 3 -1 0.47 0.24 -9 3 -2 1.52 0.26 -9 2 2 0.16 0.20 -9 2 1 5.53 0.43 -9 1 1 3.97 0.34 0 0 0 0.00 0.00 TITL TX758 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 7.282403 8.233323 9.998365 97.9005 90.7844 104.7583 ZERR 3.00 0.000245 0.000323 0.000370 0.0031 0.0029 0.0031 LATT 1 SFAC C H N O UNIT 33.00 30.00 3.00 3.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27793 _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 1.526 _oxdiff_exptl_absorpt_empirical_full_min 0.555