data_bdr057_3_pbca _publ_requested_journal Angew.Chem.,Int.Ed. _publ_contact_author_name 'Davide Bonifazi' _publ_contact_author_address ;University of Vienna Department of Organic Chemistry Waehringer Strasse 38 1090 Vienna Austria ; _publ_contact_author_email davide.bonifazi@univie.ac.at _publ_contact_author_phone +43-1-4277-52158 _publ_contact_author_fax +43-1-4277-852158 loop_ _publ_author_name _publ_author_address 'Romito, Deborah' ;University of Vienna Department of Organic Chemistry Waehringer Strasse 38 1090 Vienna Austria ; 'Fresta, Elisa' ;Technical University of Munich Campus Straubing for Biotechnology and Sustainability Chair of Biogenic Functional Materials Schulgasse 22 94315 Straubing Germany ; 'Cavinato, Luca' ;Technical University of Munich Campus Straubing for Biotechnology and Sustainability Chair of Biogenic Functional Materials Schulgasse 22 94315 Straubing Germany ; 'Costa, Ruben D.' ;Technical University of Munich Campus Straubing for Biotechnology and Sustainability Chair of Biogenic Functional Materials Schulgasse 22 94315 Straubing Germany ; _audit_creation_date 2021-01-20 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _audit_contact_author_address ? _audit_contact_author_email ? _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. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. C. B. Huebschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. A.L.Spek, Acta Cryst. 2009, D65, 148-155. ; _chemical_name_systematic ;?7-butyl-6,8,9-trifluorobenzo[4',5']telluropheno?[2',3':4,5]telluropheno[2,3-\b]pyridine ; _chemical_name_common ? _chemical_formula_moiety 'C17 H12 F3 N Te2' _chemical_formula_sum 'C17 H12 F3 N Te2' _chemical_formula_weight 542.48 _chemical_melting_point ? _exptl_crystal_description plate _exptl_crystal_colour 'clear colourless' _diffrn_ambient_temperature 100.0 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' F F 0.0727 0.0534 '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' Te Te -0.1759 6.3531 '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 orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _chemical_absolute_configuration ad loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 9.4828(3) _cell_length_b 7.5010(3) _cell_length_c 44.1183(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3138.16(19) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9987 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 60.294 _cell_measurement_theta_min 4.008 _shelx_estimated_absorpt_T_max 0.916 _shelx_estimated_absorpt_T_min 0.156 _exptl_absorpt_coefficient_mu 29.623 _exptl_absorpt_correction_T_max 0.6588 _exptl_absorpt_correction_T_min 0.4361 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1270 before and 0.0702 after correction. The Ratio of minimum to maximum transmission is 0.6620. The \l/2 correction factor is Not present. ; _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.296 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 2016 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.003 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1809 _diffrn_reflns_av_unetI/netI 0.0568 _diffrn_reflns_Laue_measured_fraction_full 0.962 _diffrn_reflns_Laue_measured_fraction_max 0.962 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_number 36745 _diffrn_reflns_point_group_measured_fraction_full 0.962 _diffrn_reflns_point_group_measured_fraction_max 0.962 _diffrn_reflns_theta_full 60.824 _diffrn_reflns_theta_max 60.824 _diffrn_reflns_theta_min 2.003 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.962 _diffrn_measured_fraction_theta_max 0.962 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'Sealed xray tube' _diffrn_source_type 'Incoatec IuS' _diffrn_source_current 1.2 _diffrn_source_power 0.06 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1628 _reflns_number_total 2304 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection APEX3 _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 1.488 _refine_diff_density_min -2.118 _refine_diff_density_rms 0.285 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 209 _refine_ls_number_reflns 2304 _refine_ls_number_restraints 27 _refine_ls_R_factor_all 0.1109 _refine_ls_R_factor_gt 0.0801 _refine_ls_restrained_S_all 1.079 _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^)+(0.0720P)^2^+204.8064P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1910 _refine_ls_wR_factor_ref 0.2126 _refine_special_details ; _olex2_refinement_description 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid bond restraints C11, C12, C13 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints C11 \\sim C12 \\sim C13: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B) 4.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3) 4.c Idealised Me refined as rotating group: C17(H17A,H17B,H17C) ; _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 Te01 Te 0.62594(12) 0.89263(16) 0.45492(3) 0.0264(4) Uani 1 1 d . . . . . F1 F 0.5973(10) 0.5507(17) 0.3125(2) 0.036(3) Uani 1 1 d . . . . . N1 N 0.3364(16) 0.968(2) 0.4828(4) 0.032(4) Uani 1 1 d . . . . . C1 C 0.1937(18) 0.960(3) 0.4813(5) 0.027(5) Uani 1 1 d . . . . . H1 H 0.141704 0.996049 0.498651 0.033 Uiso 1 1 calc R U . . . Te02 Te 0.37274(13) 0.67509(18) 0.36591(3) 0.0301(4) Uani 1 1 d . . . . . F2 F 1.0255(10) 0.6786(16) 0.3631(2) 0.035(3) Uani 1 1 d . . . . . C2 C 0.1187(19) 0.901(2) 0.4563(4) 0.021(4) Uani 1 1 d . U . . . H2 H 0.018564 0.905622 0.456365 0.025 Uiso 1 1 calc R U . . . F3 F 0.8797(10) 0.8037(16) 0.4104(2) 0.032(3) Uani 1 1 d . . . . . C3 C 0.1884(18) 0.838(3) 0.4320(4) 0.027(5) Uani 1 1 d . . . . . H3 H 0.138110 0.792647 0.415028 0.032 Uiso 1 1 calc R U . . . C4 C 0.336(2) 0.841(3) 0.4320(4) 0.029(5) Uani 1 1 d . . . . . C5 C 0.4024(19) 0.903(2) 0.4580(5) 0.026(5) Uani 1 1 d . . . . . C6 C 0.431(2) 0.783(2) 0.4081(4) 0.027(5) Uani 1 1 d . . . . . C7 C 0.5718(19) 0.794(3) 0.4124(5) 0.031(5) Uani 1 1 d . . . . . C8 C 0.662(2) 0.732(3) 0.3878(4) 0.031(5) Uani 1 1 d . . . . . C9 C 0.5945(19) 0.671(3) 0.3615(4) 0.030(5) Uani 1 1 d . . . . . C10 C 0.671(2) 0.611(3) 0.3370(5) 0.040(6) Uani 1 1 d . . . . . C11 C 0.8151(19) 0.606(3) 0.3364(4) 0.028(4) Uani 1 1 d . U . . . C12 C 0.881(2) 0.676(2) 0.3620(4) 0.023(4) Uani 1 1 d . U . . . C13 C 0.8077(19) 0.739(3) 0.3866(4) 0.022(4) Uani 1 1 d . U . . . C14 C 0.901(2) 0.524(4) 0.3099(6) 0.057(7) Uani 1 1 d . . . . . H14A H 0.977249 0.448599 0.318276 0.068 Uiso 1 1 calc R U . . . H14B H 0.838150 0.446434 0.297720 0.068 Uiso 1 1 calc R U . . . C15 C 0.966(3) 0.668(4) 0.2892(6) 0.065(8) Uani 1 1 d . . . . . H15A H 0.889222 0.738292 0.279666 0.078 Uiso 1 1 calc R U . . . H15B H 1.023692 0.750342 0.301541 0.078 Uiso 1 1 calc R U . . . C16 C 1.056(3) 0.586(4) 0.2648(6) 0.082(10) Uani 1 1 d . . . . . H16A H 1.088547 0.682341 0.251069 0.098 Uiso 1 1 calc R U . . . H16B H 0.997126 0.503847 0.252714 0.098 Uiso 1 1 calc R U . . . C17 C 1.186(3) 0.484(4) 0.2762(7) 0.074(9) Uani 1 1 d . . . . . H17A H 1.246670 0.452858 0.258997 0.111 Uiso 1 1 calc R U . . . H17B H 1.155536 0.374231 0.286444 0.111 Uiso 1 1 calc R U . . . H17C H 1.238847 0.558237 0.290492 0.111 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te01 0.0130(7) 0.0283(8) 0.0378(7) -0.0017(5) -0.0012(6) -0.0010(6) F1 0.021(6) 0.046(8) 0.039(7) -0.010(6) -0.005(5) -0.004(5) N1 0.020(9) 0.018(9) 0.058(11) -0.004(8) 0.004(8) 0.007(7) C1 0.016(10) 0.014(10) 0.051(13) 0.003(9) 0.000(9) 0.001(8) Te02 0.0155(7) 0.0350(8) 0.0399(8) -0.0042(6) -0.0012(6) -0.0005(6) F2 0.015(6) 0.041(7) 0.048(7) -0.001(6) 0.003(5) 0.000(5) C2 0.018(7) 0.019(8) 0.026(7) -0.002(6) -0.010(7) -0.008(7) F3 0.017(5) 0.044(7) 0.035(6) -0.001(5) -0.003(5) 0.001(5) C3 0.006(9) 0.041(13) 0.034(12) 0.001(10) 0.002(8) -0.003(9) C4 0.040(13) 0.016(11) 0.032(11) 0.000(9) 0.001(9) 0.001(9) C5 0.019(10) 0.008(10) 0.050(13) -0.007(9) -0.006(9) 0.004(8) C6 0.032(11) 0.010(10) 0.039(12) 0.004(8) 0.003(9) -0.001(8) C7 0.009(9) 0.041(14) 0.044(13) 0.012(10) 0.002(9) 0.014(9) C8 0.029(12) 0.044(14) 0.021(11) 0.000(9) 0.002(9) 0.010(10) C9 0.016(11) 0.044(14) 0.031(12) 0.002(10) -0.002(8) 0.012(9) C10 0.018(11) 0.069(18) 0.034(12) -0.013(11) -0.004(9) -0.011(10) C11 0.018(10) 0.037(12) 0.029(9) -0.007(8) -0.002(7) 0.012(8) C12 0.025(10) 0.010(9) 0.035(9) 0.004(7) -0.002(7) 0.006(8) C13 0.016(7) 0.024(8) 0.028(7) -0.004(6) -0.005(6) -0.007(6) C14 0.033(14) 0.064(19) 0.073(18) 0.011(15) -0.004(12) -0.001(13) C15 0.066(19) 0.036(15) 0.09(2) -0.009(15) -0.009(16) 0.003(14) C16 0.08(2) 0.09(2) 0.08(2) -0.003(17) 0.059(17) 0.013(18) C17 0.046(16) 0.09(2) 0.08(2) -0.015(19) 0.010(15) 0.013(17) _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 Te01 C5 2.126(18) . ? Te01 C7 2.08(2) . ? F1 C10 1.37(2) . ? N1 C1 1.36(2) . ? N1 C5 1.35(2) . ? C1 H1 0.9500 . ? C1 C2 1.38(3) . ? Te02 C6 2.10(2) . ? Te02 C9 2.112(18) . ? F2 C12 1.37(2) . ? C2 H2 0.9500 . ? C2 C3 1.35(3) . ? F3 C13 1.34(2) . ? C3 H3 0.9500 . ? C3 C4 1.40(3) . ? C4 C5 1.39(3) . ? C4 C6 1.45(3) . ? C6 C7 1.35(3) . ? C7 C8 1.46(3) . ? C8 C9 1.40(3) . ? C8 C13 1.38(3) . ? C9 C10 1.38(3) . ? C10 C11 1.37(3) . ? C11 C12 1.39(3) . ? C11 C14 1.55(3) . ? C12 C13 1.37(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C15 1.54(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.51(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.54(4) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? 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 C7 Te01 C5 79.9(7) . . ? C5 N1 C1 114.1(18) . . ? N1 C1 H1 117.8 . . ? N1 C1 C2 124(2) . . ? C2 C1 H1 117.8 . . ? C6 Te02 C9 79.9(8) . . ? C1 C2 H2 120.2 . . ? C3 C2 C1 119.6(18) . . ? C3 C2 H2 120.2 . . ? C2 C3 H3 120.5 . . ? C2 C3 C4 119.0(19) . . ? C4 C3 H3 120.5 . . ? C3 C4 C6 128.1(19) . . ? C5 C4 C3 117.2(19) . . ? C5 C4 C6 114.7(18) . . ? N1 C5 Te01 121.9(13) . . ? N1 C5 C4 125.4(18) . . ? C4 C5 Te01 112.7(14) . . ? C4 C6 Te02 126.3(14) . . ? C7 C6 Te02 114.2(15) . . ? C7 C6 C4 119.5(19) . . ? C6 C7 Te01 113.1(15) . . ? C6 C7 C8 117(2) . . ? C8 C7 Te01 129.8(14) . . ? C9 C8 C7 116.9(18) . . ? C13 C8 C7 127.0(19) . . ? C13 C8 C9 115.9(18) . . ? C8 C9 Te02 112.0(13) . . ? C10 C9 Te02 127.0(15) . . ? C10 C9 C8 121.0(18) . . ? F1 C10 C9 117.4(17) . . ? F1 C10 C11 119.2(19) . . ? C11 C10 C9 123(2) . . ? C10 C11 C12 115.1(19) . . ? C10 C11 C14 123(2) . . ? C12 C11 C14 121.7(17) . . ? F2 C12 C11 118.8(16) . . ? F2 C12 C13 118.3(16) . . ? C13 C12 C11 122.8(18) . . ? F3 C13 C8 119.4(18) . . ? F3 C13 C12 119.0(16) . . ? C12 C13 C8 121.5(18) . . ? C11 C14 H14A 109.2 . . ? C11 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? C15 C14 C11 112(2) . . ? C15 C14 H14A 109.2 . . ? C15 C14 H14B 109.2 . . ? C14 C15 H15A 109.4 . . ? C14 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C16 C15 C14 111(2) . . ? C16 C15 H15A 109.4 . . ? C16 C15 H15B 109.4 . . ? C15 C16 H16A 108.5 . . ? C15 C16 H16B 108.5 . . ? C15 C16 C17 115(2) . . ? H16A C16 H16B 107.5 . . ? C17 C16 H16A 108.5 . . ? C17 C16 H16B 108.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Te01 C7 C8 C9 179.6(16) . . . . ? Te01 C7 C8 C13 -6(3) . . . . ? F1 C10 C11 C12 177.9(18) . . . . ? F1 C10 C11 C14 -4(4) . . . . ? N1 C1 C2 C3 4(3) . . . . ? C1 N1 C5 Te01 -178.1(14) . . . . ? C1 N1 C5 C4 4(3) . . . . ? C1 C2 C3 C4 -3(3) . . . . ? Te02 C6 C7 Te01 -178.0(8) . . . . ? Te02 C6 C7 C8 0(2) . . . . ? Te02 C9 C10 F1 2(3) . . . . ? Te02 C9 C10 C11 -177.4(19) . . . . ? F2 C12 C13 F3 1(3) . . . . ? F2 C12 C13 C8 -176.5(18) . . . . ? C2 C3 C4 C5 3(3) . . . . ? C2 C3 C4 C6 -179.0(18) . . . . ? C3 C4 C5 Te01 178.6(15) . . . . ? C3 C4 C5 N1 -3(3) . . . . ? C3 C4 C6 Te02 0(3) . . . . ? C3 C4 C6 C7 -179(2) . . . . ? C4 C6 C7 Te01 1(2) . . . . ? C4 C6 C7 C8 179.4(18) . . . . ? C5 N1 C1 C2 -4(3) . . . . ? C5 C4 C6 Te02 178.4(14) . . . . ? C5 C4 C6 C7 -1(3) . . . . ? C6 C4 C5 Te01 0(2) . . . . ? C6 C4 C5 N1 178.1(18) . . . . ? C6 C7 C8 C9 2(3) . . . . ? C6 C7 C8 C13 176(2) . . . . ? C7 C8 C9 Te02 -3(2) . . . . ? C7 C8 C9 C10 180(2) . . . . ? C7 C8 C13 F3 2(3) . . . . ? C7 C8 C13 C12 -180.0(19) . . . . ? C8 C9 C10 F1 179(2) . . . . ? C8 C9 C10 C11 0(4) . . . . ? C9 C8 C13 F3 177.0(17) . . . . ? C9 C8 C13 C12 -5(3) . . . . ? C9 C10 C11 C12 -3(4) . . . . ? C9 C10 C11 C14 175(2) . . . . ? C10 C11 C12 F2 -179.2(19) . . . . ? C10 C11 C12 C13 2(3) . . . . ? C10 C11 C14 C15 104(3) . . . . ? C11 C12 C13 F3 179.8(18) . . . . ? C11 C12 C13 C8 2(3) . . . . ? C11 C14 C15 C16 176(2) . . . . ? C12 C11 C14 C15 -78(3) . . . . ? C13 C8 C9 Te02 -178.0(16) . . . . ? C13 C8 C9 C10 4(3) . . . . ? C14 C11 C12 F2 3(3) . . . . ? C14 C11 C12 C13 -176(2) . . . . ? C14 C15 C16 C17 -63(3) . . . . ? _shelx_res_file ; TITL bdr057_3_pbca_a.res in Pbca bdr057_3_pbca.res created by SHELXL-2018/3 at 10:10:15 on 20-Jan-2021 REM Old TITL BDR057_3_Pbca in Pbca #61 REM SHELXT solution in Pbca REM R1 0.207, Rweak 0.004, Alpha 0.043, Orientation a'=b, b'=a, c'=-c REM Formula found by SHELXT: C15 N2 F3 Te2 CELL 1.54178 9.4828 7.501 44.1183 90 90 90 ZERR 8 0.0003 0.0003 0.0015 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H F N Te UNIT 136 96 24 8 16 DELU C11 C12 C13 SIMU 0.04 0.08 1.7 C11 C12 C13 ISOR 0.01 0.02 C2 ISOR 0.01 0.02 C13 L.S. 4 0 0 PLAN 1 SIZE 0.003 0.07 0.1 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 53 acta OMIT 0 2 2 REM REM REM WGHT 0.072000 204.806396 FVAR 0.10308 TE01 5 0.625945 0.892631 0.454918 11.00000 0.01302 0.02835 = 0.03778 -0.00169 -0.00117 -0.00103 F1 3 0.597330 0.550696 0.312456 11.00000 0.02080 0.04639 = 0.03937 -0.01030 -0.00508 -0.00375 N1 4 0.336357 0.968018 0.482760 11.00000 0.02046 0.01780 = 0.05817 -0.00355 0.00433 0.00697 C1 1 0.193652 0.959502 0.481319 11.00000 0.01606 0.01423 = 0.05097 0.00267 -0.00033 0.00146 AFIX 43 H1 2 0.141704 0.996049 0.498651 11.00000 -1.20000 AFIX 0 TE02 5 0.372740 0.675091 0.365907 11.00000 0.01549 0.03498 = 0.03993 -0.00419 -0.00124 -0.00050 F2 3 1.025490 0.678624 0.363075 11.00000 0.01548 0.04124 = 0.04848 -0.00051 0.00337 0.00046 C2 1 0.118686 0.901266 0.456350 11.00000 0.01812 0.01910 = 0.02638 -0.00234 -0.00973 -0.00818 AFIX 43 H2 2 0.018564 0.905622 0.456365 11.00000 -1.20000 AFIX 0 F3 3 0.879706 0.803675 0.410401 11.00000 0.01691 0.04429 = 0.03510 -0.00106 -0.00324 0.00066 C3 1 0.188430 0.838213 0.431959 11.00000 0.00553 0.04051 = 0.03437 0.00122 0.00181 -0.00312 AFIX 43 H3 2 0.138110 0.792647 0.415028 11.00000 -1.20000 AFIX 0 C4 1 0.336018 0.840879 0.431953 11.00000 0.04038 0.01577 = 0.03163 -0.00019 0.00055 0.00104 C5 1 0.402376 0.902884 0.458040 11.00000 0.01883 0.00849 = 0.04987 -0.00713 -0.00594 0.00397 C6 1 0.431186 0.782683 0.408087 11.00000 0.03195 0.00986 = 0.03862 0.00415 0.00317 -0.00141 C7 1 0.571837 0.793886 0.412404 11.00000 0.00900 0.04095 = 0.04418 0.01199 0.00229 0.01403 C8 1 0.662005 0.731824 0.387806 11.00000 0.02857 0.04411 = 0.02136 0.00011 0.00236 0.00995 C9 1 0.594458 0.670976 0.361519 11.00000 0.01555 0.04432 = 0.03108 0.00155 -0.00227 0.01236 C10 1 0.671036 0.610777 0.337032 11.00000 0.01792 0.06878 = 0.03392 -0.01270 -0.00381 -0.01071 C11 1 0.815146 0.606437 0.336448 11.00000 0.01770 0.03654 = 0.02919 -0.00736 -0.00187 0.01189 C12 1 0.881042 0.676012 0.362019 11.00000 0.02528 0.01029 = 0.03453 0.00370 -0.00194 0.00597 C13 1 0.807728 0.739177 0.386580 11.00000 0.01591 0.02378 = 0.02766 -0.00421 -0.00549 -0.00694 C14 1 0.900857 0.523887 0.309904 11.00000 0.03287 0.06420 = 0.07280 0.01139 -0.00444 -0.00128 AFIX 23 H14A 2 0.977249 0.448599 0.318276 11.00000 -1.20000 H14B 2 0.838150 0.446434 0.297720 11.00000 -1.20000 AFIX 0 C15 1 0.965755 0.668084 0.289177 11.00000 0.06589 0.03579 = 0.09307 -0.00884 -0.00896 0.00341 AFIX 23 H15A 2 0.889222 0.738292 0.279666 11.00000 -1.20000 H15B 2 1.023692 0.750342 0.301541 11.00000 -1.20000 AFIX 0 C16 1 1.056190 0.586279 0.264795 11.00000 0.08218 0.08671 = 0.07580 -0.00286 0.05895 0.01295 AFIX 23 H16A 2 1.088547 0.682341 0.251069 11.00000 -1.20000 H16B 2 0.997126 0.503847 0.252714 11.00000 -1.20000 AFIX 0 C17 1 1.186090 0.483590 0.276218 11.00000 0.04636 0.09296 = 0.08273 -0.01466 0.00954 0.01312 AFIX 137 H17A 2 1.246670 0.452858 0.258997 11.00000 -1.50000 H17B 2 1.155536 0.374231 0.286444 11.00000 -1.50000 H17C 2 1.238847 0.558237 0.290492 11.00000 -1.50000 AFIX 0 HKLF 4 REM bdr057_3_pbca_a.res in Pbca REM wR2 = 0.212593, GooF = S = 1.08522, Restrained GooF = 1.07949 for all data REM R1 = 0.080091 for 1628 Fo > 4sig(Fo) and 0.110942 for all 2304 data REM 209 parameters refined using 27 restraints END WGHT 0.0720 204.7752 REM Highest difference peak 1.488, deepest hole -2.118, 1-sigma level 0.285 Q1 1 0.3740 0.6802 0.4030 11.00000 0.05 1.49 ; _shelx_res_checksum 46543 _shelx_hkl_file ; 0 1 0 0.40 0.60 0 -2 0 452.45 28.70 0 -2 0 445.56 28.60 0 -2 0 429.26 28.70 0 -2 0 390.56 27.80 0 2 0 336.97 21.80 0 -3 0 -3.00 6.00 0 -3 0 -6.40 3.20 0 -3 0 1.30 5.70 0 -3 0 -8.20 6.00 0 3 0 1.20 2.40 0 -4 0 1016.20 68.69 0 -4 0 1081.89 67.49 0 -4 0 1040.70 68.89 0 -4 0 1039.90 68.89 0 4 0 974.00 66.49 0 4 0 1017.10 66.89 0 4 0 1075.39 66.99 0 4 0 1055.09 66.99 0 -5 0 5.30 12.70 0 -5 0 -16.90 11.60 0 -5 0 -23.50 12.70 0 5 0 15.90 7.10 0 5 0 -11.20 7.00 0 5 0 1.90 6.90 0 -7 0 -6.50 30.00 0 -7 0 -58.79 28.80 0 -7 0 -31.50 30.70 0 -7 0 1.10 15.60 0 -7 0 -21.20 15.50 0 -7 0 -10.90 10.30 0 8 0 62.49 11.00 0 8 0 69.99 11.00 0 8 0 80.79 10.40 -1 8 0 35.10 9.40 -1 8 0 36.40 9.50 -1 8 0 27.30 10.30 1 -7 0 23.10 31.50 1 -7 0 4.50 14.70 1 -7 0 6.70 14.30 1 -7 0 43.30 32.20 1 -7 0 2.60 10.00 1 -7 0 1.60 33.30 1 -6 0 44.20 20.30 1 -6 0 71.69 18.20 1 -6 0 84.89 20.40 1 -5 0 116.09 14.60 1 -5 0 159.38 19.20 1 -5 0 133.19 19.00 1 -4 0 21.60 8.80 1 -4 0 28.40 8.90 1 -4 0 21.30 8.30 1 -3 0 3.80 6.30 1 -3 0 -2.50 6.30 1 -3 0 5.00 5.90 1 -2 0 82.19 9.40 1 -2 0 84.49 9.40 1 -2 0 88.69 8.90 1 -1 0 4.90 2.80 1 -1 0 4.80 2.60 1 -1 0 0.10 2.10 1 -1 0 1.10 2.80 1 -1 0 -2.60 2.00 1 -1 0 -0.40 2.10 1 0 0 1.70 1.30 1 0 0 0.40 1.30 1 0 0 0.20 0.40 1 0 0 4.20 2.40 1 0 0 -1.40 1.30 1 0 0 4.00 2.40 1 0 0 4.50 2.30 1 1 0 -1.90 0.80 1 2 0 18.10 3.60 1 2 0 14.60 3.70 1 2 0 8.60 3.40 1 2 0 7.90 1.60 -1 -3 0 -3.90 6.60 -1 -3 0 -4.30 6.70 -1 -3 0 0.80 4.00 -1 -3 0 -2.10 3.90 -1 -3 0 8.10 4.10 -1 -3 0 1.50 4.10 -1 -3 0 9.00 6.40 1 3 0 4.20 4.50 1 3 0 2.10 2.40 1 3 0 4.90 4.80 1 3 0 2.00 4.50 -1 -4 0 26.90 9.70 -1 -4 0 44.80 9.10 -1 -4 0 31.90 5.60 -1 -4 0 22.90 9.40 1 4 0 13.80 5.50 1 4 0 20.60 5.30 1 4 0 4.60 4.30 1 4 0 11.30 5.30 -1 -5 0 143.79 22.40 -1 -5 0 184.18 15.10 -1 -5 0 151.68 20.70 -1 -5 0 154.28 21.40 1 5 0 107.19 12.70 1 5 0 129.99 13.20 1 5 0 106.39 12.60 -1 -6 0 92.09 23.90 -1 -6 0 67.69 23.90 -1 -6 0 139.69 21.30 -1 -6 0 95.69 12.80 -1 -7 0 51.59 29.20 -1 -7 0 33.60 29.10 -1 -7 0 64.69 29.20 1 7 0 3.00 10.40 1 7 0 15.50 9.80 1 7 0 26.40 10.30 1 8 0 46.70 9.50 1 8 0 35.50 9.10 1 8 0 17.60 9.40 -2 8 0 6.90 9.40 -2 8 0 12.10 10.10 -2 8 0 25.80 10.50 2 -7 0 661.83 43.40 2 -7 0 632.94 46.20 2 -7 0 581.14 46.30 2 -6 0 -7.60 9.80 2 -6 0 -9.20 20.40 2 -6 0 -16.40 10.00 2 -6 0 -0.60 18.90 2 -6 0 -5.30 6.70 2 -6 0 -19.30 19.60 2 -5 0 117.19 15.00 2 -5 0 106.39 16.40 2 -5 0 125.99 11.00 2 -5 0 86.99 15.10 2 -5 0 134.19 14.90 2 -5 0 116.09 16.40 2 -4 0 -8.10 9.10 2 -4 0 -6.60 8.70 2 -4 0 -2.40 8.20 2 -3 0 1200.78 81.59 2 -3 0 1248.28 81.19 2 -3 0 1300.37 81.29 2 -3 0 1292.07 81.29 2 -3 0 1214.38 81.69 2 -3 0 1294.47 81.79 2 -2 0 35.10 4.80 2 -2 0 41.30 6.20 2 -2 0 48.70 6.70 2 -2 0 37.70 5.10 2 -2 0 42.70 5.10 2 -2 0 45.80 6.50 2 -2 0 49.80 5.20 2 -2 0 50.19 6.00 2 -2 0 46.20 6.60 2 -1 0 123.09 10.30 2 -1 0 116.49 10.80 2 -1 0 130.59 11.10 2 -1 0 146.39 10.60 2 -1 0 141.29 10.60 2 -1 0 112.59 10.80 2 0 0 12.40 2.50 2 0 0 5.70 2.40 2 0 0 7.90 2.40 -2 -1 0 185.78 13.00 2 1 0 143.59 9.40 -2 -2 0 56.19 5.60 2 2 0 41.10 4.90 2 2 0 42.00 3.80 2 2 0 37.00 5.00 2 2 0 51.79 4.90 -2 -3 0 1426.86 92.19 2 3 0 1367.96 88.19 2 3 0 1333.67 88.29 2 3 0 1355.46 88.29 2 3 0 1424.46 87.89 -2 -4 0 -1.60 5.60 -2 -4 0 -2.40 5.80 -2 -4 0 3.10 5.90 -2 -4 0 7.30 10.30 -2 -4 0 11.10 6.00 -2 -4 0 21.30 9.90 -2 -4 0 6.90 10.40 2 4 0 0.20 5.20 2 4 0 2.70 4.80 2 4 0 0.20 4.90 2 4 0 4.00 4.00 -2 -5 0 157.98 15.50 -2 -5 0 139.99 17.50 -2 -5 0 135.59 16.60 -2 -5 0 135.09 17.70 2 5 0 125.99 13.50 2 5 0 111.19 13.40 2 5 0 150.68 14.20 2 5 0 136.59 13.00 -2 -6 0 12.80 11.20 -2 -6 0 -13.30 19.90 -2 -6 0 18.50 21.10 -2 -6 0 -5.00 20.80 -2 -7 0 510.05 42.40 2 7 0 683.13 44.90 2 7 0 660.93 44.80 2 7 0 646.64 45.00 2 8 0 3.80 8.90 2 8 0 0.70 9.20 2 8 0 -6.00 9.00 3 -7 0 -3.30 10.70 3 -7 0 -0.10 13.80 3 -7 0 11.90 13.50 3 -6 0 11.50 20.70 3 -6 0 34.10 23.20 3 -6 0 4.90 9.00 3 -6 0 1.40 6.60 3 -6 0 35.70 21.50 3 -6 0 2.90 9.20 3 -5 0 114.59 16.90 3 -5 0 178.28 22.70 3 -5 0 108.49 16.00 3 -4 0 19.10 10.00 3 -4 0 15.50 6.90 3 -4 0 7.80 5.20 3 -4 0 2.80 3.40 3 -4 0 6.10 6.60 3 -4 0 -0.60 5.10 3 -4 0 12.30 6.60 3 -4 0 11.80 9.80 3 -4 0 25.90 9.10 3 -3 0 36.30 8.00 3 -3 0 40.80 7.40 3 -3 0 31.80 5.30 3 -3 0 31.20 8.00 3 -3 0 20.30 5.20 3 -3 0 27.10 5.70 3 -2 0 83.79 10.10 3 -1 0 2.30 5.50 3 -1 0 1.50 4.00 3 -1 0 -3.10 1.80 3 -1 0 -3.50 3.80 3 -1 0 -0.50 5.10 3 -1 0 2.70 3.70 3 -1 0 -2.50 1.90 3 -1 0 1.00 1.70 3 -1 0 1.40 5.50 3 0 0 1.60 2.80 3 0 0 -4.10 2.90 3 0 0 4.50 3.10 -3 -1 0 20.30 4.40 3 1 0 0.60 1.40 3 1 0 0.70 1.30 3 1 0 -0.10 1.20 3 1 0 4.00 1.50 -3 -2 0 306.97 21.40 -3 -3 0 106.29 11.40 3 3 0 33.90 5.00 3 3 0 36.80 5.30 3 3 0 39.90 5.10 -3 -4 0 9.30 5.10 -3 -4 0 27.90 7.40 -3 -4 0 9.30 5.20 -3 -4 0 6.10 5.00 3 4 0 3.80 4.80 3 4 0 9.60 5.00 3 4 0 0.30 4.60 3 4 0 4.50 3.80 -3 -5 0 213.38 29.90 -3 -5 0 228.48 20.60 -3 -5 0 226.98 29.80 -3 -5 0 218.78 28.80 3 5 0 84.29 11.70 -3 -6 0 -3.70 22.90 -3 -6 0 9.90 23.10 -3 -6 0 24.40 22.60 -3 -6 0 23.60 13.10 3 6 0 31.80 8.50 3 6 0 33.20 8.00 3 6 0 51.29 8.20 3 7 0 -4.40 7.90 3 7 0 -4.60 8.00 3 7 0 12.20 8.30 -4 7 0 11.40 13.90 -4 7 0 -1.00 12.00 -4 7 0 7.60 13.20 4 -6 0 39.70 26.20 4 -6 0 -2.60 26.10 4 -6 0 6.80 7.00 4 -6 0 19.80 8.80 4 -6 0 12.20 8.60 4 -6 0 35.30 27.20 4 -5 0 1.70 5.40 4 -5 0 2.90 16.40 4 -5 0 -0.50 6.70 4 -5 0 14.20 16.90 4 -5 0 1.50 16.90 4 -5 0 3.00 6.90 4 -4 0 738.73 44.80 4 -4 0 683.93 46.30 4 -4 0 660.93 46.30 4 -4 0 565.54 48.30 4 -4 0 759.42 45.40 4 -4 0 666.23 46.00 4 -4 0 757.02 45.30 4 -4 0 597.14 48.40 4 -3 0 7.90 9.10 4 -3 0 1.50 6.20 4 -3 0 2.60 9.40 4 -3 0 -3.20 2.80 4 -3 0 -1.30 4.20 4 -3 0 8.30 5.80 4 -3 0 -4.90 4.00 4 -3 0 6.20 5.90 4 -3 0 9.30 9.70 4 -2 0 82.69 10.70 4 -2 0 97.19 7.70 4 -2 0 97.49 10.10 4 -2 0 89.39 10.90 4 -2 0 71.59 10.50 4 -2 0 90.39 7.20 4 -2 0 88.59 7.70 4 -2 0 82.09 9.60 4 -2 0 86.09 9.90 4 -1 0 14.20 2.40 4 -1 0 17.60 2.10 4 -1 0 32.00 5.10 4 -1 0 25.60 5.40 4 -1 0 28.90 5.00 4 -1 0 15.00 2.30 4 0 0 7700.63 483.95 4 0 0 7677.33 483.85 4 0 0 7483.15 483.55 4 0 0 7400.96 483.55 4 0 0 7345.77 483.55 4 0 0 7791.22 483.85 -4 -1 0 42.30 6.90 4 1 0 23.70 2.80 4 1 0 25.60 2.80 4 1 0 28.20 2.80 4 1 0 25.70 3.20 -4 -2 0 157.28 14.70 4 2 0 101.69 7.40 -4 -3 0 9.50 7.20 4 3 0 1.80 2.60 4 3 0 2.50 4.70 4 3 0 5.90 4.40 -4 -4 0 1010.20 63.49 -4 -4 0 973.10 64.89 -4 -4 0 967.20 63.59 -4 -4 0 952.20 63.49 4 4 0 792.72 52.89 4 4 0 801.32 52.89 4 4 0 773.12 52.99 4 4 0 874.01 52.69 -4 -5 0 -16.40 19.10 -4 -5 0 -7.40 18.40 -4 -5 0 -1.10 6.80 -4 -5 0 7.00 11.00 -4 -5 0 -5.10 6.60 -4 -5 0 -5.60 6.60 -4 -5 0 16.10 19.70 4 5 0 -4.20 6.70 4 5 0 -2.80 6.40 4 5 0 6.20 6.60 4 5 0 4.90 6.40 -4 -6 0 21.60 15.40 -4 -6 0 39.60 25.90 -4 -6 0 32.40 25.90 -4 -6 0 30.70 26.10 4 6 0 36.60 8.50 4 6 0 57.49 8.90 4 6 0 48.20 9.00 4 7 0 4.80 10.00 4 7 0 -1.50 10.50 4 7 0 -3.40 10.50 5 -6 0 1.80 7.70 5 -6 0 8.30 6.60 5 -6 0 11.50 7.90 5 -5 0 28.10 23.00 5 -5 0 10.00 7.00 5 -5 0 39.00 22.40 5 -5 0 42.80 23.20 5 -5 0 15.30 5.60 5 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147.49 26.70 5 5 0 60.99 9.60 5 5 0 25.30 7.90 -5 -6 0 49.70 18.50 -5 -6 0 -0.80 11.60 -5 -6 0 -9.00 11.50 5 6 0 49.00 11.70 6 -6 0 -3.90 8.60 6 -6 0 7.40 7.40 6 -6 0 10.10 8.50 6 -5 0 91.69 12.00 6 -5 0 70.19 8.20 6 -5 0 92.09 9.10 6 -4 0 6.30 5.10 6 -4 0 -3.50 14.50 6 -4 0 7.70 13.30 6 -4 0 21.40 32.30 6 -4 0 -6.20 5.00 6 -4 0 29.30 28.20 6 -4 0 18.00 13.50 6 -4 0 -0.60 4.50 6 -4 0 23.80 27.90 6 -3 0 481.25 33.50 6 -3 0 525.55 38.00 6 -3 0 444.26 44.60 6 -3 0 476.55 46.10 6 -3 0 572.14 37.70 6 -3 0 516.45 33.50 6 -3 0 405.76 45.50 6 -3 0 559.14 38.20 6 -3 0 494.65 33.30 6 -2 0 0.40 8.70 6 -2 0 15.40 9.60 6 -2 0 6.70 3.60 6 -2 0 1.60 3.60 6 -2 0 2.00 3.10 6 -2 0 -3.40 9.10 6 -1 0 127.49 13.40 6 -1 0 131.69 14.10 6 -1 0 113.49 9.00 6 -1 0 110.39 8.80 6 -1 0 131.29 16.60 6 -1 0 115.49 8.90 6 0 0 69.79 11.80 6 0 0 64.09 10.90 6 0 0 64.59 10.80 6 0 0 54.19 5.60 6 0 0 43.70 5.80 6 0 0 49.99 5.50 6 1 0 131.89 15.10 6 1 0 138.59 9.60 6 1 0 140.29 14.60 6 1 0 164.08 15.00 6 1 0 131.39 10.60 6 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6.30 2 -5 -2 60.09 8.90 2 -4 -2 -0.90 8.70 2 -4 -2 2.30 8.00 2 -4 -2 3.90 3.60 2 -4 -2 -1.80 5.70 2 -4 -2 -2.90 5.70 2 -4 -2 -6.20 8.60 2 -3 -2 402.56 26.50 2 -3 -2 342.87 25.40 2 -3 -2 402.76 25.30 2 -3 -2 386.26 25.10 2 -3 -2 385.26 26.30 2 -3 -2 336.77 25.50 2 -3 -2 349.67 24.50 2 -3 -2 373.36 25.20 2 -3 -2 372.66 26.50 2 -2 -2 12.20 5.80 2 -2 -2 3.20 2.10 2 -2 -2 11.80 5.50 2 -2 -2 3.40 3.30 2 -2 -2 -3.80 3.40 2 -2 -2 2.80 3.40 2 -2 -2 -12.40 5.00 2 -2 -2 4.60 3.30 2 -2 -2 6.40 3.40 2 -1 -2 316.27 22.10 2 -1 -2 335.07 22.10 2 -1 -2 327.27 22.10 2 -1 -2 314.07 22.00 2 -1 -2 319.17 22.10 2 -1 -2 336.17 22.00 -2 0 2 151.98 10.80 2 0 -2 120.69 8.80 2 0 -2 123.29 9.00 2 0 -2 120.39 7.90 2 0 -2 120.69 8.90 -2 -1 2 432.96 28.40 2 1 -2 380.86 24.50 2 2 -2 14.40 3.50 2 2 -2 11.00 3.70 2 2 -2 9.00 1.70 2 2 -2 14.30 3.80 -2 -3 2 653.13 42.50 -2 -3 2 664.23 42.50 -2 -3 2 678.23 42.50 -2 -3 2 607.24 44.40 2 3 -2 565.44 36.50 2 3 -2 553.64 36.40 2 3 -2 560.74 36.40 2 3 -2 547.75 36.00 -2 -4 2 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2.60 0 3 -3 9.20 4.10 0 -4 3 518.95 36.40 0 -4 3 548.45 36.70 0 -4 3 511.45 36.70 0 -4 3 518.55 34.70 0 4 -3 432.66 32.30 0 4 -3 508.75 32.40 0 4 -3 517.05 32.40 0 4 -3 496.35 32.40 0 -5 3 -19.00 11.60 0 -5 3 -5.60 12.50 0 -5 3 -12.30 12.70 0 -7 3 21.30 29.30 0 -7 3 10.70 30.10 0 -7 3 27.30 30.40 0 7 -3 7.50 10.50 0 7 -3 -12.70 9.90 0 7 -3 4.80 10.90 0 8 -3 124.39 12.50 0 8 -3 112.59 12.60 0 8 -3 117.49 12.80 -1 8 3 92.59 14.30 -1 8 3 104.39 14.10 -1 8 3 77.49 12.80 1 -7 -3 -26.10 30.50 1 -7 -3 11.30 30.80 1 -7 -3 -10.50 27.60 1 -6 -3 122.09 14.20 1 -6 -3 102.09 20.50 1 -6 -3 110.09 14.20 1 -6 -3 109.59 18.60 1 -6 -3 84.89 19.80 1 -6 -3 109.49 13.50 1 -5 -3 5.00 11.50 1 -5 -3 -5.00 11.80 1 -5 -3 2.70 11.00 1 -4 -3 285.67 21.50 1 -4 -3 257.97 21.20 1 -4 -3 267.07 21.80 1 -3 -3 418.86 28.90 1 -3 -3 406.36 28.70 1 -3 -3 429.06 29.00 1 -2 -3 18.20 3.60 1 -2 -3 9.60 4.40 1 -2 -3 19.70 3.50 1 -2 -3 30.80 4.80 1 -2 -3 24.00 4.80 1 -2 -3 22.70 3.50 1 -1 -3 447.36 28.20 1 -1 -3 455.35 28.30 1 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593.14 39.40 -2 -3 3 598.24 39.30 2 3 -3 503.25 32.80 2 3 -3 507.95 32.90 2 3 -3 511.55 32.50 2 3 -3 480.95 32.80 -2 -4 3 13.10 6.70 2 4 -3 2.90 4.70 2 4 -3 3.40 4.60 2 4 -3 3.00 3.70 2 4 -3 -2.60 4.70 -2 -5 3 117.09 18.00 -2 -5 3 138.29 19.00 -2 -5 3 158.98 18.90 -2 -5 3 155.38 16.00 2 5 -3 129.99 14.10 -2 -6 3 8.60 21.20 -2 -6 3 14.20 22.40 -2 -6 3 24.10 22.30 -2 -6 3 24.10 12.40 2 6 -3 10.70 8.30 2 6 -3 8.60 7.80 2 6 -3 -0.90 7.90 -2 -7 3 52.79 15.90 2 7 -3 122.69 15.10 2 7 -3 158.88 15.00 2 7 -3 123.29 15.60 2 8 -3 -3.00 9.10 2 8 -3 5.10 9.30 2 8 -3 -2.40 9.60 3 -6 -3 14.40 7.60 3 -6 -3 25.40 9.80 3 -6 -3 13.40 9.80 3 -6 -3 -8.90 20.20 3 -6 -3 6.30 20.60 3 -6 -3 -5.60 19.30 3 -5 -3 -2.50 6.70 3 -5 -3 10.70 12.60 3 -5 -3 10.50 13.70 3 -5 -3 1.30 4.90 3 -5 -3 -2.50 14.00 3 -5 -3 2.00 6.70 3 -4 -3 324.97 21.70 3 -4 -3 261.17 19.70 3 -4 -3 318.97 22.30 3 -4 -3 298.37 22.10 3 -4 -3 267.27 20.70 3 -4 -3 260.97 20.80 3 -3 -3 585.84 39.20 3 -3 -3 587.14 39.00 3 -3 -3 597.34 40.30 3 -3 -3 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-6 69.79 31.80 1 -7 -6 66.49 31.50 1 -6 -6 10.90 17.30 1 -6 -6 20.30 19.60 1 -6 -6 -8.00 8.80 1 -6 -6 12.80 16.40 1 -6 -6 7.60 18.70 1 -6 -6 8.30 19.80 1 -5 -6 23.40 11.30 1 -5 -6 40.40 6.40 1 -5 -6 36.70 12.70 1 -5 -6 29.80 12.20 1 -5 -6 46.60 9.40 1 -5 -6 42.30 9.60 1 -4 -6 504.05 34.50 1 -4 -6 465.85 34.20 1 -4 -6 478.45 33.90 1 -3 -6 513.85 34.60 1 -3 -6 504.95 34.60 1 -3 -6 506.45 34.40 1 -2 -6 24.60 5.00 1 -2 -6 24.70 5.40 1 -2 -6 26.20 5.40 1 -1 -6 27.80 3.80 1 -1 -6 43.20 6.10 1 -1 -6 33.50 3.60 1 -1 -6 27.20 3.90 1 -1 -6 25.00 4.20 -1 0 6 862.01 55.19 1 0 -6 807.82 49.60 1 0 -6 789.02 49.70 1 0 -6 708.63 49.20 1 0 -6 769.82 49.70 -1 -1 6 33.10 4.30 1 1 -6 28.60 3.00 -1 -2 6 10.20 3.60 -1 -2 6 21.90 3.60 -1 -2 6 24.80 4.30 1 2 -6 23.90 3.40 -1 -3 6 527.05 35.50 -1 -3 6 549.45 35.50 1 3 -6 622.64 40.20 -1 -4 6 494.25 37.40 -1 -4 6 506.35 37.60 -1 -4 6 513.25 34.50 -1 -4 6 525.35 37.30 1 4 -6 494.35 32.70 -1 -5 6 51.39 14.30 -1 -5 6 45.50 8.10 -1 -5 6 30.80 15.00 -1 -5 6 47.70 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