data_bdr337_p21c _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 2-butyl-1,3,4-trifluorobenzo[b]benzo[4,5]telluropheno[2,3-d]tellurophene _chemical_name_common ? _chemical_formula_moiety 'C18 H13 F3 Te2' _chemical_formula_sum 'C18 H13 F3 Te2' _chemical_formula_weight 541.48 _chemical_melting_point ? _exptl_crystal_description plate _exptl_crystal_colour 'clear colourless' _diffrn_ambient_temperature 114.0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 '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 monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _chemical_absolute_configuration ad loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 22.9376(11) _cell_length_b 4.5485(2) _cell_length_c 15.8345(12) _cell_angle_alpha 90 _cell_angle_beta 100.276(3) _cell_angle_gamma 90 _cell_volume 1625.54(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9837 _cell_measurement_temperature 114.0 _cell_measurement_theta_max 30.064 _cell_measurement_theta_min 2.615 _shelx_estimated_absorpt_T_max 0.951 _shelx_estimated_absorpt_T_min 0.375 _exptl_absorpt_coefficient_mu 3.615 _exptl_absorpt_correction_T_max 0.5642 _exptl_absorpt_correction_T_min 0.4557 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0461 after correction. The Ratio of minimum to maximum transmission is 0.8133. The \l/2 correction factor is Not present. ; _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.213 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1008 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 1.00 0.00 0.1550 0.00 -1.00 0.00 0.1680 0.00 0.00 1.00 0.0360 0.00 0.00 -1.00 0.0020 1.00 0.00 -1.00 0.0040 -1.00 0.00 1.00 0.0070 -1.00 -1.00 0.00 0.1670 1.00 1.00 0.00 0.1630 _exptl_crystal_size_max 0.337 _exptl_crystal_size_mid 0.128 _exptl_crystal_size_min 0.014 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_unetI/netI 0.0214 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 44139 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.160 _diffrn_reflns_theta_min 2.609 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Sealed xray tube' _diffrn_source_type 'Incoatec IuS' _diffrn_source_current 1.0 _diffrn_source_power 0.05 _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 4316 _reflns_number_total 4825 _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 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.870 _refine_diff_density_min -0.579 _refine_diff_density_rms 0.103 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 209 _refine_ls_number_reflns 4825 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0234 _refine_ls_R_factor_gt 0.0191 _refine_ls_restrained_S_all 1.046 _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^)+(0.0174P)^2^+1.7165P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0436 _refine_ls_wR_factor_ref 0.0448 _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.a Secondary CH2 refined with riding coordinates: C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B) 2.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4) 2.c Idealised Me refined as rotating group: C18(H18A,H18B,H18C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _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 Te1 Te 0.12822(2) 0.35077(3) 0.07884(2) 0.01773(4) Uani 1 1 d . . . . . F1 F 0.35971(5) -0.2366(3) -0.07544(8) 0.0223(2) Uani 1 1 d . . . . . C1 C 0.04384(9) 0.7337(4) -0.05552(14) 0.0213(4) Uani 1 1 d . . . . . H1 H 0.019778 0.764444 -0.013301 0.026 Uiso 1 1 calc R U . . . Te2 Te 0.24434(2) 0.18790(3) -0.14520(2) 0.01695(4) Uani 1 1 d . . . . . F2 F 0.32563(5) -0.4157(3) 0.20550(8) 0.0259(3) Uani 1 1 d . . . . . C2 C 0.02889(9) 0.8609(4) -0.13590(14) 0.0227(4) Uani 1 1 d . . . . . H2 H -0.005675 0.979351 -0.148714 0.027 Uiso 1 1 calc R U . . . F3 F 0.23005(5) -0.0641(3) 0.17714(7) 0.0223(2) Uani 1 1 d . . . . . C3 C 0.06401(9) 0.8173(4) -0.19843(14) 0.0220(4) Uani 1 1 d . . . . . H3 H 0.053516 0.908202 -0.253052 0.026 Uiso 1 1 calc R U . . . C4 C 0.11418(9) 0.6416(4) -0.18095(13) 0.0198(4) Uani 1 1 d . . . . . H4 H 0.137611 0.610121 -0.223904 0.024 Uiso 1 1 calc R U . . . C5 C 0.13041(8) 0.5102(4) -0.09982(12) 0.0162(3) Uani 1 1 d . . . . . C6 C 0.09468(8) 0.5598(4) -0.03721(13) 0.0173(3) Uani 1 1 d . . . . . C7 C 0.18146(8) 0.3248(4) -0.07314(12) 0.0161(3) Uani 1 1 d . . . . . C8 C 0.19196(8) 0.2145(4) 0.00856(12) 0.0158(3) Uani 1 1 d . . . . . C9 C 0.24283(8) 0.0264(4) 0.03357(12) 0.0156(3) Uani 1 1 d . . . . . C10 C 0.27711(8) -0.0244(4) -0.03049(12) 0.0158(3) Uani 1 1 d . . . . . C11 C 0.32687(8) -0.2012(4) -0.01272(13) 0.0173(3) Uani 1 1 d . . . . . C12 C 0.34506(8) -0.3416(4) 0.06467(13) 0.0182(4) Uani 1 1 d . . . . . C13 C 0.31050(9) -0.2871(4) 0.12743(13) 0.0186(4) Uani 1 1 d . . . . . C14 C 0.26109(8) -0.1087(4) 0.11300(12) 0.0173(3) Uani 1 1 d . . . . . C15 C 0.40054(8) -0.5265(4) 0.08213(13) 0.0202(4) Uani 1 1 d . . . . . H15A H 0.405965 -0.626812 0.028579 0.024 Uiso 1 1 calc R U . . . H15B H 0.396106 -0.679376 0.125043 0.024 Uiso 1 1 calc R U . . . C16 C 0.45542(9) -0.3396(4) 0.11560(14) 0.0210(4) Uani 1 1 d . . . . . H16A H 0.459344 -0.185774 0.072735 0.025 Uiso 1 1 calc R U . . . H16B H 0.449721 -0.239845 0.169099 0.025 Uiso 1 1 calc R U . . . C17 C 0.51261(8) -0.5183(5) 0.13362(14) 0.0229(4) Uani 1 1 d . . . . . H17A H 0.508221 -0.677274 0.174726 0.028 Uiso 1 1 calc R U . . . H17B H 0.519365 -0.611025 0.079634 0.028 Uiso 1 1 calc R U . . . C18 C 0.56624(9) -0.3313(5) 0.17031(16) 0.0278(5) Uani 1 1 d . . . . . H18A H 0.573481 -0.187386 0.127285 0.042 Uiso 1 1 calc R U . . . H18B H 0.601073 -0.458009 0.185646 0.042 Uiso 1 1 calc R U . . . H18C H 0.558681 -0.228078 0.221608 0.042 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.01769(6) 0.01948(6) 0.01676(6) -0.00240(4) 0.00507(5) 0.00246(4) F1 0.0210(5) 0.0255(6) 0.0227(6) 0.0000(5) 0.0102(5) 0.0048(5) C1 0.0175(9) 0.0179(8) 0.0286(11) -0.0038(8) 0.0044(8) 0.0010(7) Te2 0.01807(6) 0.01865(6) 0.01474(6) 0.00000(4) 0.00463(5) 0.00174(4) F2 0.0272(6) 0.0303(6) 0.0195(6) 0.0070(5) 0.0023(5) 0.0053(5) C2 0.0198(9) 0.0180(9) 0.0288(11) 0.0006(8) 0.0004(8) 0.0029(7) F3 0.0242(6) 0.0278(6) 0.0161(5) -0.0013(5) 0.0068(5) 0.0022(5) C3 0.0224(9) 0.0190(9) 0.0227(10) 0.0010(7) -0.0013(8) 0.0001(7) C4 0.0201(9) 0.0181(8) 0.0207(9) -0.0019(7) 0.0023(7) -0.0014(7) C5 0.0158(8) 0.0141(7) 0.0183(9) -0.0021(7) 0.0018(7) -0.0004(6) C6 0.0167(8) 0.0146(8) 0.0201(9) -0.0035(7) 0.0017(7) -0.0005(6) C7 0.0158(8) 0.0152(8) 0.0177(9) -0.0042(6) 0.0043(7) 0.0002(6) C8 0.0147(8) 0.0157(8) 0.0173(9) -0.0034(7) 0.0039(7) -0.0010(6) C9 0.0157(8) 0.0138(7) 0.0172(8) -0.0026(6) 0.0026(7) -0.0011(6) C10 0.0165(8) 0.0149(8) 0.0158(8) -0.0014(6) 0.0026(7) -0.0011(6) C11 0.0163(8) 0.0179(8) 0.0187(9) -0.0025(7) 0.0062(7) -0.0008(7) C12 0.0158(8) 0.0153(8) 0.0232(10) -0.0018(7) 0.0030(7) -0.0013(6) C13 0.0201(9) 0.0176(8) 0.0170(9) 0.0020(7) 0.0009(7) -0.0009(7) C14 0.0185(8) 0.0182(8) 0.0161(9) -0.0033(7) 0.0048(7) -0.0011(7) C15 0.0182(8) 0.0168(8) 0.0251(10) -0.0001(7) 0.0028(7) 0.0024(7) C16 0.0193(9) 0.0191(9) 0.0240(10) -0.0014(7) 0.0026(8) 0.0022(7) C17 0.0192(9) 0.0235(9) 0.0261(10) -0.0003(8) 0.0041(8) 0.0037(7) C18 0.0194(9) 0.0317(11) 0.0325(12) -0.0067(9) 0.0053(9) 0.0011(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Te1 C6 2.0900(19) . ? Te1 C8 2.0834(18) . ? F1 C11 1.359(2) . ? C1 H1 0.9500 . ? C1 C2 1.384(3) . ? C1 C6 1.396(3) . ? Te2 C7 2.0874(18) . ? Te2 C10 2.0760(18) . ? F2 C13 1.356(2) . ? C2 H2 0.9500 . ? C2 C3 1.398(3) . ? F3 C14 1.356(2) . ? C3 H3 0.9500 . ? C3 C4 1.388(3) . ? C4 H4 0.9500 . ? C4 C5 1.405(3) . ? C5 C6 1.413(3) . ? C5 C7 1.444(2) . ? C7 C8 1.368(3) . ? C8 C9 1.444(2) . ? C9 C10 1.409(3) . ? C9 C14 1.395(3) . ? C10 C11 1.383(3) . ? C11 C12 1.379(3) . ? C12 C13 1.400(3) . ? C12 C15 1.509(3) . ? C13 C14 1.379(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.533(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.526(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.523(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 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 C8 Te1 C6 81.31(7) . . ? C2 C1 H1 120.4 . . ? C2 C1 C6 119.23(19) . . ? C6 C1 H1 120.4 . . ? C10 Te2 C7 80.69(7) . . ? C1 C2 H2 119.6 . . ? C1 C2 C3 120.83(19) . . ? C3 C2 H2 119.6 . . ? C2 C3 H3 119.9 . . ? C4 C3 C2 120.2(2) . . ? C4 C3 H3 119.9 . . ? C3 C4 H4 119.9 . . ? C3 C4 C5 120.15(19) . . ? C5 C4 H4 119.9 . . ? C4 C5 C6 118.77(17) . . ? C4 C5 C7 125.78(18) . . ? C6 C5 C7 115.44(17) . . ? C1 C6 Te1 127.09(15) . . ? C1 C6 C5 120.83(18) . . ? C5 C6 Te1 112.08(13) . . ? C5 C7 Te2 128.15(14) . . ? C8 C7 Te2 112.66(13) . . ? C8 C7 C5 119.18(17) . . ? C7 C8 Te1 111.97(13) . . ? C7 C8 C9 118.28(17) . . ? C9 C8 Te1 129.75(14) . . ? C10 C9 C8 115.29(17) . . ? C14 C9 C8 127.31(17) . . ? C14 C9 C10 117.40(16) . . ? C9 C10 Te2 113.08(13) . . ? C11 C10 Te2 127.24(14) . . ? C11 C10 C9 119.67(17) . . ? F1 C11 C10 117.71(17) . . ? F1 C11 C12 118.39(17) . . ? C12 C11 C10 123.91(18) . . ? C11 C12 C13 115.41(17) . . ? C11 C12 C15 122.17(18) . . ? C13 C12 C15 122.31(18) . . ? F2 C13 C12 119.06(17) . . ? F2 C13 C14 118.31(18) . . ? C14 C13 C12 122.63(18) . . ? F3 C14 C9 119.74(16) . . ? F3 C14 C13 119.31(17) . . ? C13 C14 C9 120.95(18) . . ? C12 C15 H15A 109.3 . . ? C12 C15 H15B 109.3 . . ? C12 C15 C16 111.57(15) . . ? H15A C15 H15B 108.0 . . ? C16 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C15 C16 H16A 108.9 . . ? C15 C16 H16B 108.9 . . ? H16A C16 H16B 107.7 . . ? C17 C16 C15 113.24(16) . . ? C17 C16 H16A 108.9 . . ? C17 C16 H16B 108.9 . . ? C16 C17 H17A 109.1 . . ? C16 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? C18 C17 C16 112.50(17) . . ? C18 C17 H17A 109.1 . . ? C18 C17 H17B 109.1 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 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 Te1 C8 C9 C10 179.47(13) . . . . ? Te1 C8 C9 C14 -0.3(3) . . . . ? F1 C11 C12 C13 177.75(16) . . . . ? F1 C11 C12 C15 1.3(3) . . . . ? C1 C2 C3 C4 0.9(3) . . . . ? Te2 C7 C8 Te1 -179.45(7) . . . . ? Te2 C7 C8 C9 0.1(2) . . . . ? Te2 C10 C11 F1 2.1(3) . . . . ? Te2 C10 C11 C12 -178.21(14) . . . . ? F2 C13 C14 F3 1.0(3) . . . . ? F2 C13 C14 C9 -179.09(17) . . . . ? C2 C1 C6 Te1 178.58(14) . . . . ? C2 C1 C6 C5 -0.7(3) . . . . ? C2 C3 C4 C5 -0.9(3) . . . . ? C3 C4 C5 C6 0.2(3) . . . . ? C3 C4 C5 C7 -179.61(18) . . . . ? C4 C5 C6 Te1 -178.77(13) . . . . ? C4 C5 C6 C1 0.6(3) . . . . ? C4 C5 C7 Te2 -1.7(3) . . . . ? C4 C5 C7 C8 179.30(18) . . . . ? C5 C7 C8 Te1 -0.3(2) . . . . ? C5 C7 C8 C9 179.20(16) . . . . ? C6 C1 C2 C3 -0.1(3) . . . . ? C6 C5 C7 Te2 178.47(13) . . . . ? C6 C5 C7 C8 -0.5(3) . . . . ? C7 C5 C6 Te1 1.1(2) . . . . ? C7 C5 C6 C1 -179.56(17) . . . . ? C7 C8 C9 C10 0.1(2) . . . . ? C7 C8 C9 C14 -179.66(18) . . . . ? C8 C9 C10 Te2 -0.1(2) . . . . ? C8 C9 C10 C11 179.83(16) . . . . ? C8 C9 C14 F3 -1.0(3) . . . . ? C8 C9 C14 C13 179.07(18) . . . . ? C9 C10 C11 F1 -177.91(16) . . . . ? C9 C10 C11 C12 1.8(3) . . . . ? C10 C9 C14 F3 179.24(16) . . . . ? C10 C9 C14 C13 -0.6(3) . . . . ? C10 C11 C12 C13 -2.0(3) . . . . ? C10 C11 C12 C15 -178.44(17) . . . . ? C11 C12 C13 F2 -179.64(16) . . . . ? C11 C12 C13 C14 0.8(3) . . . . ? C11 C12 C15 C16 86.7(2) . . . . ? C12 C13 C14 F3 -179.46(17) . . . . ? C12 C13 C14 C9 0.4(3) . . . . ? C12 C15 C16 C17 -179.69(18) . . . . ? C13 C12 C15 C16 -89.6(2) . . . . ? C14 C9 C10 Te2 179.61(13) . . . . ? C14 C9 C10 C11 -0.4(3) . . . . ? C15 C12 C13 F2 -3.2(3) . . . . ? C15 C12 C13 C14 177.30(18) . . . . ? C15 C16 C17 C18 -177.61(18) . . . . ? _shelx_res_file ; TITL BDR337_p21c in P21/c #14 bdr337_p21c.res created by SHELXL-2018/3 at 10:25:23 on 20-Jan-2021 REM reset to P21/c #14 CELL 0.71073 22.9376 4.5485 15.83451 90 100.2759 90 ZERR 4 0.0011 0.0002 0.00122 0 0.0033 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F Te UNIT 72 52 12 8 L.S. 20 PLAN 1 SIZE 0.014 0.128 0.337 TEMP -159.15 CONF BOND MORE -1 BOND $H fmap 2 53 acta OMIT 2 0 0 REM REM REM WGHT 0.017400 1.716500 FVAR 0.08146 TE1 4 0.128217 0.350767 0.078841 11.00000 0.01769 0.01948 = 0.01676 -0.00240 0.00507 0.00246 F1 3 0.359707 -0.236569 -0.075437 11.00000 0.02097 0.02549 = 0.02275 -0.00003 0.01024 0.00482 C1 1 0.043836 0.733724 -0.055517 11.00000 0.01755 0.01791 = 0.02858 -0.00384 0.00445 0.00099 AFIX 43 H1 2 0.019778 0.764444 -0.013301 11.00000 -1.20000 AFIX 0 TE2 4 0.244341 0.187903 -0.145200 11.00000 0.01807 0.01865 = 0.01474 0.00000 0.00463 0.00174 F2 3 0.325628 -0.415735 0.205495 11.00000 0.02722 0.03032 = 0.01951 0.00698 0.00234 0.00530 C2 1 0.028890 0.860931 -0.135899 11.00000 0.01981 0.01795 = 0.02878 0.00055 0.00040 0.00286 AFIX 43 H2 2 -0.005675 0.979351 -0.148714 11.00000 -1.20000 AFIX 0 F3 3 0.230050 -0.064112 0.177137 11.00000 0.02421 0.02784 = 0.01605 -0.00126 0.00678 0.00224 C3 1 0.064013 0.817325 -0.198434 11.00000 0.02240 0.01898 = 0.02266 0.00096 -0.00133 0.00014 AFIX 43 H3 2 0.053516 0.908202 -0.253052 11.00000 -1.20000 AFIX 0 C4 1 0.114181 0.641621 -0.180945 11.00000 0.02011 0.01806 = 0.02068 -0.00186 0.00233 -0.00138 AFIX 43 H4 2 0.137611 0.610121 -0.223904 11.00000 -1.20000 AFIX 0 C5 1 0.130406 0.510168 -0.099825 11.00000 0.01578 0.01414 = 0.01828 -0.00211 0.00185 -0.00036 C6 1 0.094680 0.559752 -0.037213 11.00000 0.01670 0.01456 = 0.02011 -0.00350 0.00166 -0.00053 C7 1 0.181458 0.324782 -0.073137 11.00000 0.01576 0.01520 = 0.01768 -0.00419 0.00431 0.00022 C8 1 0.191955 0.214537 0.008559 11.00000 0.01472 0.01572 = 0.01730 -0.00343 0.00394 -0.00097 C9 1 0.242831 0.026425 0.033573 11.00000 0.01568 0.01379 = 0.01721 -0.00260 0.00262 -0.00112 C10 1 0.277113 -0.024413 -0.030493 11.00000 0.01654 0.01490 = 0.01576 -0.00143 0.00258 -0.00114 C11 1 0.326875 -0.201168 -0.012718 11.00000 0.01629 0.01792 = 0.01872 -0.00250 0.00617 -0.00080 C12 1 0.345060 -0.341603 0.064668 11.00000 0.01580 0.01534 = 0.02317 -0.00175 0.00296 -0.00131 C13 1 0.310495 -0.287125 0.127433 11.00000 0.02014 0.01764 = 0.01701 0.00195 0.00090 -0.00086 C14 1 0.261095 -0.108654 0.112995 11.00000 0.01845 0.01816 = 0.01605 -0.00333 0.00484 -0.00113 C15 1 0.400537 -0.526534 0.082125 11.00000 0.01816 0.01684 = 0.02509 -0.00015 0.00285 0.00235 AFIX 23 H15A 2 0.405965 -0.626812 0.028579 11.00000 -1.20000 H15B 2 0.396106 -0.679376 0.125043 11.00000 -1.20000 AFIX 0 C16 1 0.455421 -0.339597 0.115600 11.00000 0.01928 0.01915 = 0.02401 -0.00138 0.00259 0.00218 AFIX 23 H16A 2 0.459344 -0.185774 0.072735 11.00000 -1.20000 H16B 2 0.449721 -0.239845 0.169099 11.00000 -1.20000 AFIX 0 C17 1 0.512609 -0.518279 0.133623 11.00000 0.01918 0.02353 = 0.02612 -0.00034 0.00413 0.00370 AFIX 23 H17A 2 0.508221 -0.677274 0.174726 11.00000 -1.20000 H17B 2 0.519365 -0.611025 0.079634 11.00000 -1.20000 AFIX 0 C18 1 0.566241 -0.331270 0.170310 11.00000 0.01939 0.03172 = 0.03250 -0.00672 0.00535 0.00106 AFIX 137 H18A 2 0.573481 -0.187386 0.127285 11.00000 -1.50000 H18B 2 0.601073 -0.458009 0.185646 11.00000 -1.50000 H18C 2 0.558681 -0.228078 0.221608 11.00000 -1.50000 AFIX 0 HKLF 4 REM BDR337_p21c in P21/c #14 REM wR2 = 0.044831, GooF = S = 1.04603, Restrained GooF = 1.04603 for all data REM R1 = 0.019124 for 4316 Fo > 4sig(Fo) and 0.023408 for all 4825 data REM 209 parameters refined using 0 restraints END WGHT 0.0174 1.7165 REM Highest difference peak 0.870, deepest hole -0.579, 1-sigma level 0.103 Q1 1 0.1612 0.3773 0.0775 11.00000 0.05 0.87 ; _shelx_res_checksum 36230 _shelx_hkl_file ; 0 1 -1 42.86 1.81 0 1 -1 42.14 1.81 0 1 -1 44.44 1.81 0 1 -1 42.24 1.81 0 -1 1 44.38 1.84 0 -1 1 43.57 1.84 0 -1 1 42.64 1.84 0 -1 1 44.42 1.85 0 2 -2 1.96 0.18 0 2 -2 2.10 0.18 0 2 -2 1.90 0.17 0 2 -2 2.15 0.20 0 -2 2 2.11 0.27 0 -2 2 2.35 0.18 0 -2 2 2.56 0.22 0 -2 2 2.25 0.19 0 -2 2 2.43 0.18 0 3 -3 70.44 2.98 0 3 -3 70.23 2.94 0 3 -3 68.57 2.97 0 3 -3 67.10 2.94 0 -3 3 69.13 3.06 0 -3 3 71.70 3.03 0 -3 3 73.60 3.04 0 -3 3 70.43 3.08 0 -3 3 71.54 3.04 0 4 -4 8.64 0.58 0 4 -4 7.31 0.63 0 -4 4 9.60 0.55 0 -4 4 9.31 0.86 0 -4 4 8.99 0.57 0 -4 4 8.06 0.70 0 5 -5 4.12 0.57 0 5 -5 3.74 0.55 0 5 -5 3.68 0.45 0 -5 5 3.87 0.42 0 -5 5 3.09 0.69 0 -5 5 3.61 0.41 0 -5 5 2.77 0.78 0 6 -6 1.80 0.67 0 6 -6 1.99 0.86 0 -6 6 1.49 0.59 0 -6 6 0.78 0.59 0 -6 7 0.34 0.60 0 -6 7 0.45 0.60 0 6 -7 0.13 1.56 0 6 -7 0.02 0.68 0 -5 6 2.14 0.39 0 -5 6 2.66 0.79 0 -5 6 2.63 0.41 0 5 -6 2.61 0.55 0 5 -6 2.08 0.43 0 -4 5 15.74 0.98 0 -4 5 17.04 1.08 0 -4 5 17.73 0.87 0 -4 5 18.17 0.85 0 4 -5 14.97 0.93 0 4 -5 18.60 0.95 0 4 -5 16.66 0.89 0 -3 4 4.26 0.32 0 -3 4 3.67 0.47 0 -3 4 4.56 0.30 0 3 -4 3.24 0.35 0 3 -4 3.14 0.32 0 3 -4 3.20 0.30 0 3 -4 3.44 0.31 0 -2 3 182.25 7.86 0 -2 3 191.97 7.85 0 -2 3 190.13 7.87 0 -2 3 185.61 7.85 0 -2 3 186.94 7.85 0 2 -3 185.25 7.70 0 2 -3 180.65 7.71 0 2 -3 186.21 7.70 0 2 -3 183.57 7.72 0 -1 2 19.59 0.81 0 -1 2 18.64 0.82 0 -1 2 19.16 0.81 0 -1 2 18.79 0.82 0 -1 2 18.91 0.81 0 1 -2 18.93 0.81 0 1 -2 18.44 0.81 0 1 -2 18.01 0.82 0 1 -2 20.59 0.82 0 1 0 0.04 0.05 0 1 0 0.05 0.04 0 1 0 0.13 0.05 0 1 0 0.01 0.04 0 -1 0 0.09 0.04 0 -1 0 0.06 0.05 0 -1 0 0.01 0.05 0 -1 0 0.07 0.04 0 2 -1 99.82 4.23 0 2 -1 99.62 4.22 0 2 -1 102.61 4.24 0 2 -1 99.89 4.23 0 -2 1 106.21 4.36 0 -2 1 100.46 4.35 0 -2 1 103.09 4.35 0 -2 1 103.62 4.34 0 3 -2 20.97 0.97 0 3 -2 20.98 0.99 0 3 -2 20.82 0.95 0 3 -2 22.02 0.98 0 -3 2 20.89 0.95 0 -3 2 21.49 1.00 0 -3 2 20.53 0.96 0 -3 2 21.52 0.97 0 -3 2 21.98 1.06 0 4 -3 19.79 0.97 0 4 -3 20.78 1.01 0 4 -3 19.24 1.02 0 -4 3 22.19 1.01 0 -4 3 21.91 1.04 0 -4 3 21.64 1.22 0 -4 3 19.95 1.10 0 5 -4 5.75 0.78 0 5 -4 5.34 0.54 0 5 -4 5.43 0.65 0 -5 4 5.25 0.62 0 -5 4 6.17 0.89 0 -5 4 7.17 0.68 0 -5 4 5.76 0.68 0 6 -5 16.42 1.47 0 6 -5 16.94 1.24 0 -6 5 16.75 1.26 0 -6 5 18.85 1.24 0 -5 7 16.68 1.54 0 -5 7 16.89 0.96 0 -5 7 17.09 0.98 0 5 -7 15.98 1.15 0 5 -7 16.68 1.20 0 -4 6 23.11 1.05 0 -4 6 21.47 1.04 0 -4 6 21.34 1.19 0 -4 6 22.50 1.23 0 4 -6 21.05 1.10 0 4 -6 20.23 1.12 0 4 -6 22.14 1.08 0 -3 5 21.69 1.04 0 -3 5 21.26 0.96 0 -3 5 21.12 1.02 0 -3 5 21.20 0.96 0 3 -5 19.97 0.95 0 3 -5 20.80 0.98 0 3 -5 20.31 0.94 0 -2 4 73.89 3.12 0 -2 4 72.28 3.15 0 -2 4 76.21 3.15 0 -2 4 73.84 3.12 0 2 -4 71.05 3.01 0 2 -4 71.56 3.01 0 -1 3 7.88 0.36 0 -1 3 8.31 0.36 0 -1 3 8.44 0.38 0 1 -3 8.24 0.38 0 1 -3 8.10 0.36 0 1 -3 7.67 0.38 0 1 -3 8.58 0.37 0 1 -3 8.03 0.36 0 0 2 156.82 6.55 0 0 -2 139.65 6.49 0 0 -2 171.30 6.49 0 1 1 44.08 1.80 0 1 1 43.28 1.80 0 1 1 40.89 1.81 0 -1 -1 41.10 1.82 0 -1 -1 44.06 1.82 0 -1 -1 43.27 1.81 0 -1 -1 44.06 1.82 0 2 0 177.72 7.47 0 2 0 179.57 7.46 0 2 0 179.32 7.48 0 2 0 176.29 7.47 0 -2 0 183.47 7.58 0 -2 0 180.10 7.56 0 -2 0 182.68 7.57 0 -2 0 176.12 7.57 0 3 -1 8.01 0.48 0 3 -1 8.40 0.48 0 3 -1 8.41 0.45 0 3 -1 8.46 0.47 0 -3 1 8.44 0.43 0 -3 1 8.01 0.45 0 -3 1 7.63 0.49 0 -3 1 7.80 0.43 0 4 -2 0.43 0.24 0 4 -2 0.29 0.27 0 4 -2 0.65 0.29 0 -4 2 0.61 0.41 0 -4 2 0.76 0.21 0 -4 2 0.82 0.22 0 -4 2 0.55 0.30 0 -4 2 0.66 0.22 0 5 -3 6.98 0.88 0 5 -3 6.51 0.76 0 5 -3 7.53 0.66 0 5 -3 6.87 0.67 0 -5 3 8.22 0.65 0 -5 3 7.80 0.73 0 -5 3 7.15 0.97 0 -5 3 7.81 0.91 0 6 -4 14.93 1.38 0 6 -4 15.88 1.15 0 -6 4 17.69 1.24 0 -6 4 17.92 1.28 0 -5 8 22.78 1.18 0 -5 8 23.80 1.16 0 -5 8 19.69 1.70 0 5 -8 22.47 1.44 0 5 -8 22.75 1.29 0 -4 7 0.07 0.38 0 -4 7 0.21 0.22 0 -4 7 0.24 0.43 0 -4 7 0.14 0.23 0 4 -7 0.40 0.34 0 4 -7 0.57 0.37 0 4 -7 0.38 0.35 0 -3 6 12.59 0.71 0 -3 6 11.68 0.60 0 -3 6 11.86 0.59 0 -3 6 13.13 0.70 0 3 -6 11.75 0.64 0 3 -6 11.71 0.67 0 -2 5 6.56 0.32 0 -2 5 7.14 0.39 0 -2 5 6.56 0.38 0 -2 5 5.82 0.32 0 2 -5 5.57 0.33 0 2 -5 5.80 0.32 0 2 -5 5.86 0.30 0 -1 4 385.98 15.52 0 -1 4 367.08 15.53 0 -1 4 362.06 15.51 0 1 -4 363.98 15.30 0 1 -4 363.13 15.29 0 1 -4 371.75 15.30 0 0 3 0.03 0.03 0 0 -3 0.03 0.03 0 0 -3 0.01 0.03 0 1 2 17.34 0.76 0 1 2 17.51 0.74 0 -1 -2 17.57 0.75 0 -1 -2 17.13 0.77 0 -1 -2 18.05 0.76 0 -1 -2 17.93 0.75 0 2 1 101.27 4.22 0 2 1 99.21 4.21 0 2 1 98.71 4.23 0 2 1 101.83 4.21 0 -2 -1 101.35 4.30 0 -2 -1 104.54 4.30 0 -2 -1 103.36 4.31 0 -2 -1 100.12 4.31 0 3 0 0.28 0.15 0 3 0 0.36 0.17 0 3 0 0.17 0.17 0 3 0 0.41 0.14 0 -3 0 0.25 0.18 0 -3 0 0.28 0.13 0 -3 0 0.22 0.16 0 -3 0 0.21 0.13 0 4 -1 30.33 1.42 0 4 -1 30.50 1.37 0 4 -1 30.28 1.40 0 -4 1 33.08 1.48 0 -4 1 32.13 1.64 0 -4 1 31.41 1.46 0 -4 1 32.60 1.52 0 -4 1 32.75 1.45 0 5 -2 1.29 0.33 0 5 -2 1.95 0.42 0 5 -2 1.28 0.46 0 5 -2 1.11 0.41 0 -5 2 1.81 0.34 0 -5 2 1.15 0.39 0 -5 2 1.35 0.78 0 6 -3 0.99 0.68 0 6 -3 1.34 0.52 0 -6 3 1.24 0.54 0 -6 3 1.66 0.61 0 -5 9 2.10 0.42 0 -5 9 3.19 0.85 0 -5 9 3.55 0.40 0 5 -9 2.51 0.56 0 5 -9 2.29 0.62 0 -4 8 14.13 1.01 0 -4 8 15.08 0.73 0 -4 8 13.40 1.01 0 -4 8 13.89 0.75 0 4 -8 13.80 0.99 0 4 -8 13.62 0.85 0 4 -8 14.05 0.92 0 -3 7 254.14 10.50 0 -3 7 248.37 10.45 0 -3 7 244.18 10.51 0 -3 7 252.49 10.46 0 3 -7 245.22 10.16 0 3 -7 239.43 10.15 0 3 -7 241.00 10.19 0 -2 6 1.36 0.13 0 -2 6 1.24 0.17 0 -2 6 1.48 0.15 0 -2 6 1.31 0.17 0 2 -6 1.40 0.15 0 2 -6 1.39 0.16 0 2 -6 1.52 0.19 0 2 -6 1.50 0.16 0 -1 5 74.32 2.97 0 -1 5 68.53 2.95 0 -1 5 68.59 2.98 0 1 -5 68.58 2.93 0 1 -5 71.09 2.94 0 1 -5 68.71 2.92 0 0 4 601.95 25.12 0 0 -4 647.34 24.69 0 0 -4 536.24 24.69 0 1 3 7.89 0.35 0 -1 -3 7.58 0.36 0 -1 -3 7.87 0.34 0 2 2 1.98 0.19 0 2 2 2.64 0.16 0 2 2 2.18 0.21 0 2 2 2.02 0.17 0 -2 -2 2.17 0.21 0 -2 -2 1.97 0.20 0 -2 -2 2.23 0.17 0 -2 -2 2.45 0.16 0 3 1 8.08 0.42 0 3 1 7.65 0.45 0 3 1 8.36 0.45 0 -3 -1 7.31 0.42 0 -3 -1 8.40 0.48 0 -3 -1 7.87 0.47 0 -3 -1 8.71 0.44 0 4 0 21.13 0.99 0 4 0 22.36 0.95 0 4 0 20.06 1.02 0 4 0 19.72 1.02 0 -4 0 21.27 1.04 0 -4 0 20.38 0.99 0 -4 0 21.06 1.07 0 -4 0 21.47 1.00 0 5 -1 8.93 0.61 0 5 -1 8.27 0.77 0 5 -1 8.11 0.84 0 -5 1 8.41 0.94 0 -5 1 9.24 0.68 0 -5 1 8.26 0.66 0 -5 1 8.81 0.93 0 -5 1 8.89 0.74 0 6 -2 1.63 0.49 0 6 -2 1.08 0.69 0 -6 2 0.77 0.52 0 -6 2 0.96 0.61 0 -5 10 23.32 1.23 0 -5 10 25.22 1.81 0 -5 10 21.96 1.17 0 5 -10 22.28 1.42 0 5 -10 24.34 1.61 0 -4 9 6.31 0.84 0 -4 9 6.16 0.84 0 -4 9 7.61 0.48 0 -4 9 6.38 0.51 0 4 -9 6.31 0.72 0 4 -9 6.00 0.55 0 4 -9 7.47 0.71 0 -3 8 6.71 0.37 0 -3 8 6.67 0.39 0 -3 8 7.00 0.54 0 -3 8 7.12 0.55 0 3 -8 6.38 0.52 0 3 -8 7.51 0.55 0 3 -8 7.07 0.49 0 -2 7 4.57 0.26 0 -2 7 4.92 0.36 0 -2 7 5.07 0.35 0 2 -7 4.41 0.31 0 2 -7 4.51 0.30 0 2 -7 4.50 0.35 0 -1 6 173.96 7.83 0 -1 6 199.64 7.82 0 1 -6 188.21 7.70 0 1 -6 185.53 7.71 0 1 -6 177.51 7.68 0 0 5 0.10 0.05 0 0 -5 0.06 0.04 0 0 -5 0.06 0.05 0 0 -5 0.14 0.05 0 1 4 341.92 14.27 0 -1 -4 350.47 14.51 0 -1 -4 343.85 14.49 0 2 3 180.06 7.35 0 2 3 178.00 7.34 0 2 3 168.81 7.37 0 -2 -3 178.10 7.55 0 -2 -3 181.97 7.56 0 -2 -3 182.61 7.56 0 -2 -3 178.80 7.57 0 3 2 21.57 0.93 0 3 2 20.95 0.95 0 3 2 20.42 0.96 0 -3 -2 20.24 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21.14 1.58 1 -6 4 22.57 1.41 1 -6 4 24.84 1.47 -1 -5 8 0.71 0.38 -1 -5 8 0.47 0.77 -1 -5 8 0.48 0.35 1 5 -8 0.90 0.47 1 5 -8 0.55 0.58 -1 -4 7 64.04 3.01 -1 -4 7 70.19 3.02 -1 -4 7 66.62 2.91 -1 -4 7 70.29 2.91 1 4 -7 63.89 2.80 1 4 -7 62.25 2.76 1 4 -7 61.84 2.82 -1 -3 6 48.19 1.98 -1 -3 6 45.41 1.97 -1 -3 6 46.14 2.03 -1 -3 6 44.83 2.04 1 3 -6 45.69 1.97 1 3 -6 44.06 1.92 1 3 -6 43.45 1.94 -1 -2 5 113.47 4.78 -1 -2 5 113.13 4.75 -1 -2 5 113.55 4.76 1 2 -5 108.03 4.54 1 2 -5 106.44 4.58 1 2 -5 113.17 4.55 1 2 -5 104.98 4.55 -1 -1 4 271.95 11.62 -1 -1 4 277.75 11.63 -1 -1 4 285.51 11.62 1 1 -4 267.63 11.23 1 1 -4 264.83 11.25 1 1 -4 274.38 11.22 1 1 -4 268.58 11.24 -1 0 3 0.00 0.03 1 0 -3 0.03 0.03 1 0 -3 0.00 0.03 1 0 -3 -0.01 0.04 -1 1 2 94.66 3.97 -1 1 2 95.06 3.96 1 -1 -2 96.67 4.02 1 -1 -2 99.34 4.03 1 -1 -2 94.12 4.02 1 -1 -2 94.31 4.03 -1 2 1 6.36 0.32 -1 2 1 6.52 0.34 -1 2 1 7.28 0.35 1 -2 -1 7.21 0.34 1 -2 -1 6.40 0.36 1 -2 -1 7.21 0.35 1 -2 -1 7.28 0.37 -1 3 0 12.97 0.66 -1 3 0 12.70 0.62 -1 3 0 13.77 0.64 1 -3 0 11.97 0.59 1 -3 0 11.90 0.60 1 -3 0 12.52 0.64 1 -3 0 13.19 0.63 -1 4 -1 0.36 0.25 -1 4 -1 0.34 0.25 -1 4 -1 0.13 0.23 1 -4 1 0.45 0.20 1 -4 1 0.15 0.23 1 -4 1 0.34 0.29 1 -4 1 0.49 0.20 1 -4 1 0.40 0.43 -1 5 -2 29.88 1.52 -1 5 -2 30.82 1.42 -1 5 -2 29.66 1.55 -1 5 -2 30.69 1.48 1 -5 2 31.77 1.50 1 -5 2 32.65 1.97 1 -5 2 32.49 1.55 1 -5 2 30.98 1.66 -1 6 -3 0.85 0.68 -1 6 -3 0.55 0.54 1 -6 3 1.45 0.55 1 -6 3 1.48 0.60 -1 -5 9 21.21 1.12 -1 -5 9 22.04 1.15 -1 -5 9 20.01 1.70 1 5 -9 20.48 1.43 1 5 -9 20.49 1.28 -1 -4 8 34.00 1.46 -1 -4 8 31.05 1.64 -1 -4 8 32.47 1.47 -1 -4 8 33.08 1.63 1 4 -8 30.80 1.54 1 4 -8 31.33 1.48 1 4 -8 30.91 1.48 1 4 -8 30.64 1.58 -1 -3 7 50.44 2.17 -1 -3 7 50.17 2.24 -1 -3 7 50.75 2.22 -1 -3 7 51.56 2.16 1 3 -7 48.42 2.12 1 3 -7 46.59 2.08 1 3 -7 47.43 2.05 1 3 -7 48.28 2.08 -1 -2 6 3.02 0.29 -1 -2 6 3.13 0.19 -1 -2 6 3.18 0.20 -1 -2 6 3.00 0.28 1 2 -6 2.81 0.23 1 2 -6 3.06 0.25 1 2 -6 2.87 0.21 -1 -1 5 9.82 0.43 -1 -1 5 9.46 0.47 -1 -1 5 10.85 0.45 1 1 -5 9.92 0.45 1 1 -5 9.37 0.43 -1 0 4 138.76 5.80 1 0 -4 156.89 6.19 1 0 -4 139.45 6.19 -1 1 3 133.88 5.60 1 -1 -3 134.55 5.68 1 -1 -3 136.59 5.67 -1 2 2 57.83 2.45 -1 2 2 58.83 2.47 -1 2 2 58.28 2.47 1 -2 -2 54.76 2.43 1 -2 -2 56.18 2.40 1 -2 -2 56.65 2.41 1 -2 -2 60.31 2.42 -1 3 1 232.15 9.63 -1 3 1 234.15 9.62 -1 3 1 222.67 9.64 1 -3 -1 231.63 9.55 1 -3 -1 223.51 9.56 1 -3 -1 225.20 9.54 1 -3 -1 230.49 9.57 -1 4 0 20.05 0.95 -1 4 0 20.64 1.00 -1 4 0 19.29 0.99 1 -4 0 19.98 1.00 1 -4 0 21.02 1.05 1 -4 0 20.33 0.96 1 -4 0 19.79 0.97 -1 5 -1 17.36 1.07 -1 5 -1 20.08 0.96 -1 5 -1 17.79 1.12 1 -5 1 19.38 1.58 1 -5 1 19.13 1.20 1 -5 1 20.10 1.02 1 -5 1 17.16 1.07 1 -5 1 18.88 1.00 -1 6 -2 3.50 0.55 -1 6 -2 2.54 0.69 -1 6 -2 4.10 0.67 1 -6 2 2.49 0.55 1 -6 2 3.95 0.64 -1 -5 10 5.09 0.90 -1 -5 10 5.74 0.51 -1 -5 10 5.52 0.65 1 5 -10 3.88 0.71 1 5 -10 6.32 0.67 -1 -4 9 14.77 0.71 -1 -4 9 12.86 0.99 -1 -4 9 13.70 1.02 -1 -4 9 13.94 0.74 1 4 -9 12.20 0.93 1 4 -9 13.20 0.92 1 4 -9 13.47 0.85 1 4 -9 12.36 0.86 -1 -3 8 1.24 0.17 -1 -3 8 1.60 0.16 -1 -3 8 1.34 0.29 -1 -3 8 1.84 0.28 1 3 -8 0.97 0.29 1 3 -8 1.66 0.25 1 3 -8 1.46 0.27 -1 -2 7 148.85 6.21 -1 -2 7 151.15 6.23 -1 -2 7 145.13 6.25 1 2 -7 139.32 5.92 1 2 -7 142.91 5.93 1 2 -7 140.46 5.95 -1 -1 6 0.53 0.09 -1 -1 6 0.29 0.10 1 1 -6 0.35 0.06 1 1 -6 0.42 0.11 1 1 -6 0.22 0.09 1 0 -5 -0.01 0.05 1 0 -5 -0.07 0.04 -1 1 4 263.62 11.01 1 -1 -4 253.99 10.68 1 -1 -4 256.64 10.66 -1 2 3 0.16 0.06 -1 2 3 0.18 0.08 1 -2 -3 0.09 0.10 1 -2 -3 -0.04 0.07 1 -2 -3 0.18 0.07 1 -2 -3 0.14 0.10 -1 3 2 1.86 0.19 -1 3 2 2.40 0.28 -1 3 2 2.27 0.23 -1 3 2 2.06 0.20 1 -3 -2 2.55 0.30 1 -3 -2 2.63 0.24 1 -3 -2 2.05 0.23 1 -3 -2 1.97 0.24 -1 4 1 10.90 0.68 -1 4 1 12.96 0.65 -1 4 1 11.74 0.68 1 -4 -1 12.10 0.74 1 -4 -1 11.32 0.63 1 -4 -1 13.07 0.71 1 -4 -1 11.42 0.64 -1 5 0 38.73 1.75 -1 5 0 38.49 1.84 -1 5 0 36.62 1.84 -1 5 0 41.45 1.74 -1 5 0 39.29 1.79 1 -5 0 37.28 1.78 1 -5 0 37.17 1.90 1 -5 0 39.09 1.84 1 -5 0 42.66 1.80 1 -5 0 39.13 2.20 -1 6 -1 15.90 0.98 -1 6 -1 13.55 1.26 -1 6 -1 12.68 1.05 1 -6 1 14.92 1.26 1 -6 1 15.93 1.13 -1 -5 11 2.18 0.43 -1 -5 11 2.08 0.94 1 5 -11 2.09 0.64 1 5 -11 2.03 0.72 -1 -4 10 7.69 0.52 -1 -4 10 7.63 0.93 -1 -4 10 8.15 0.90 -1 -4 10 7.85 0.54 1 4 -10 7.78 0.91 1 4 -10 6.04 0.61 1 4 -10 7.70 0.80 1 4 -10 6.27 0.76 -1 -3 9 0.32 0.27 -1 -3 9 0.22 0.27 -1 -3 9 0.17 0.14 1 3 -9 0.05 0.24 1 3 -9 0.28 0.27 1 3 -9 0.20 0.28 -1 -2 8 71.74 2.98 -1 -2 8 68.45 3.04 -1 -2 8 72.85 3.01 1 2 -8 70.76 2.91 1 2 -8 66.09 2.90 -1 -1 7 62.75 2.46 -1 -1 7 53.54 2.47 1 1 -7 57.00 2.37 1 1 -7 56.53 2.39 1 1 -7 54.50 2.35 1 0 -6 9.48 0.45 1 0 -6 10.33 0.44 -1 1 5 9.13 0.40 1 -1 -5 9.85 0.42 1 -1 -5 9.37 0.44 1 -1 -5 9.02 0.41 -1 2 4 38.85 1.65 1 -2 -4 39.69 1.70 1 -2 -4 39.68 1.76 1 -2 -4 40.12 1.70 1 -2 -4 39.60 1.68 -1 3 3 135.09 5.74 -1 3 3 139.09 5.77 1 -3 -3 135.34 5.85 1 -3 -3 140.20 5.83 1 -3 -3 140.17 5.87 1 -3 -3 139.32 5.84 -1 4 2 35.67 1.65 -1 4 2 36.91 1.60 -1 4 2 37.25 1.64 1 -4 -2 38.71 1.79 1 -4 -2 39.27 1.79 1 -4 -2 40.37 1.74 1 -4 -2 39.67 1.75 -1 5 1 15.55 0.96 -1 5 1 14.49 1.00 -1 5 1 15.31 0.89 1 -5 -1 14.27 1.06 1 -5 -1 17.32 1.57 1 -5 -1 15.64 0.88 1 -5 -1 14.41 1.16 1 -5 -1 16.36 0.89 1 -6 0 2.56 0.61 1 -6 0 3.02 0.62 -1 -5 12 10.42 0.86 -1 -5 12 10.93 1.72 1 5 -12 11.03 1.44 1 5 -12 11.07 1.26 -1 -4 11 67.45 2.98 -1 -4 11 65.80 2.84 1 4 -11 65.84 2.80 1 4 -11 56.82 2.77 1 4 -11 61.70 2.73 1 4 -11 58.21 2.99 -1 -3 10 11.88 0.72 -1 -3 10 11.95 0.57 1 3 -10 11.33 0.74 1 3 -10 10.75 0.70 1 3 -10 10.46 0.66 -1 -2 9 38.65 1.59 -1 -2 9 34.54 1.62 1 2 -9 34.70 1.53 1 2 -9 36.24 1.58 1 2 -9 34.80 1.55 -1 -1 8 46.23 1.80 -1 -1 8 38.49 1.82 1 1 -8 38.65 1.68 1 1 -8 40.53 1.73 1 1 -8 40.39 1.70 1 0 -7 0.03 0.08 1 0 -7 -0.03 0.06 1 -1 -6 0.48 0.06 1 -1 -6 0.47 0.07 -1 2 5 107.73 4.52 1 -2 -5 109.08 4.55 1 -2 -5 108.57 4.57 1 -2 -5 109.65 4.59 1 -2 -5 107.18 4.56 -1 3 4 0.25 0.14 -1 3 4 0.34 0.10 1 -3 -4 0.10 0.13 1 -3 -4 -0.02 0.12 1 -3 -4 0.05 0.17 1 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0.61 -1 5 3 7.57 0.79 1 -5 -3 8.30 0.79 1 -5 -3 8.25 0.66 1 -5 -3 7.43 0.88 1 -5 -3 8.48 0.66 -1 6 2 1.14 0.57 1 -6 -2 0.04 0.57 1 -6 -2 -0.03 0.54 1 -6 -2 0.27 0.53 -1 -4 13 5.33 0.70 1 4 -13 4.14 0.65 1 4 -13 4.26 0.56 1 4 -13 5.54 0.68 -1 -3 12 5.99 0.64 -1 -3 12 5.85 0.73 1 3 -12 4.98 0.49 1 3 -12 5.26 0.68 1 3 -12 5.99 0.60 -1 -2 11 176.41 7.66 -1 -2 11 186.89 7.63 1 2 -11 171.54 7.37 1 2 -11 177.34 7.39 1 2 -11 178.69 7.43 1 2 -11 174.33 7.38 -1 -1 10 13.03 0.66 -1 -1 10 13.98 0.62 1 1 -10 13.47 0.61 1 1 -10 13.82 0.69 1 1 -10 13.65 0.65 1 0 -9 -0.08 0.10 1 0 -9 0.05 0.09 1 0 -9 0.06 0.08 1 -1 -8 37.74 1.68 1 -1 -8 38.79 1.66 1 -1 -8 40.23 1.65 -1 2 7 138.81 5.82 1 -2 -7 134.38 5.76 1 -2 -7 139.99 5.79 -1 3 6 43.75 1.88 1 -3 -6 44.49 1.86 1 -3 -6 42.98 1.92 1 -3 -6 44.03 1.88 1 -3 -6 41.99 1.89 -1 4 5 3.12 0.30 1 -4 -5 3.37 0.37 1 -4 -5 3.10 0.32 1 -4 -5 3.20 0.36 -1 5 4 33.93 1.65 1 -5 -4 33.61 1.58 1 -5 -4 33.87 1.58 1 -5 -4 32.30 1.70 1 -5 -4 35.20 1.67 1 -6 -3 9.77 1.19 1 -6 -3 10.80 1.00 1 -6 -3 12.18 1.03 -1 -4 14 17.42 1.39 1 4 -14 14.65 1.34 1 4 -14 16.77 1.33 1 4 -14 15.12 1.18 -1 -3 13 1.33 0.43 -1 -3 13 0.86 0.44 1 3 -13 1.37 0.42 1 3 -13 0.85 0.37 1 3 -13 1.44 0.39 1 3 -13 0.33 0.42 -1 -2 12 37.13 1.60 -1 -2 12 35.63 1.65 1 2 -12 33.70 1.51 1 2 -12 33.79 1.54 1 2 -12 35.28 1.59 -1 -1 11 3.32 0.29 1 1 -11 1.86 0.24 1 1 -11 2.52 0.29 1 1 -11 2.33 0.20 1 0 -10 60.49 2.60 1 0 -10 59.02 2.58 1 0 -10 61.85 2.61 1 0 -10 62.98 2.59 1 -1 -9 4.71 0.28 1 -1 -9 5.19 0.29 1 -1 -9 5.04 0.33 1 -1 -9 5.14 0.33 1 -1 -9 5.16 0.27 -1 2 8 64.21 2.71 1 -2 -8 67.23 2.88 -1 3 7 43.69 1.88 1 -3 -7 48.28 2.07 1 -3 -7 45.73 2.03 1 -3 -7 47.13 2.00 1 -3 -7 46.27 2.02 -1 4 6 7.01 0.51 1 -4 -6 5.51 0.65 1 -4 -6 5.71 0.46 1 -4 -6 5.89 0.58 1 -4 -6 5.87 0.44 -1 5 5 27.14 1.38 1 -5 -5 25.69 1.41 1 -5 -5 26.56 1.43 1 -5 -5 26.89 1.31 1 -5 -5 25.53 1.28 1 -6 -4 8.87 0.87 1 -6 -4 8.80 0.98 1 -6 -4 6.97 1.22 1 -6 -4 10.17 0.98 -1 -4 15 8.78 1.18 1 4 -15 9.12 1.26 1 4 -15 5.91 0.74 -1 -3 14 0.20 0.49 1 3 -14 0.77 0.40 1 3 -14 0.05 0.42 1 3 -14 0.99 0.49 1 3 -14 0.71 0.46 -1 -2 13 -0.26 0.31 -1 -2 13 -0.09 0.21 1 2 -13 0.00 0.28 1 2 -13 0.26 0.23 1 2 -13 0.24 0.27 1 2 -13 0.28 0.28 -1 -1 12 35.30 1.53 1 1 -12 34.59 1.59 1 1 -12 36.02 1.55 1 0 -11 -0.18 0.13 1 0 -11 0.08 0.12 1 0 -11 0.03 0.14 1 0 -11 -0.08 0.14 1 -1 -10 13.79 0.62 1 -1 -10 11.08 0.65 1 -1 -10 14.84 0.60 1 -1 -10 13.18 0.61 1 -1 -10 13.00 0.70 -1 2 9 33.34 1.43 1 -2 -9 33.98 1.47 1 -2 -9 34.42 1.52 -1 3 8 1.11 0.32 1 -3 -8 1.21 0.24 1 -3 -8 1.59 0.27 1 -3 -8 1.20 0.20 1 -3 -8 1.50 0.17 -1 4 7 63.19 2.72 1 -4 -7 66.43 2.81 1 -4 -7 65.90 2.83 1 -4 -7 64.15 2.89 -1 5 6 3.89 0.51 1 -5 -6 4.18 0.59 1 -5 -6 3.55 0.43 1 -5 -6 4.71 0.44 1 -5 -6 5.51 0.56 1 -6 -5 8.66 1.00 1 -6 -5 9.37 1.06 1 -6 -5 6.72 0.84 1 -6 -5 7.19 0.69 -1 -4 16 4.50 0.74 1 4 -16 4.74 0.94 1 4 -16 5.86 0.79 -1 -3 15 76.69 3.32 1 3 -15 81.54 3.46 1 3 -15 74.51 3.50 1 3 -15 79.55 3.55 1 3 -15 80.26 3.50 -1 -2 14 4.56 0.63 -1 -2 14 4.67 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5 2.66 0.17 2 1 -5 2.77 0.14 2 1 -5 2.33 0.14 2 1 -5 2.18 0.19 2 1 -5 2.64 0.17 -2 0 4 441.85 18.44 2 0 -4 450.30 18.94 2 0 -4 457.10 18.94 -2 1 3 0.05 0.04 -2 1 3 0.09 0.04 2 -1 -3 0.23 0.05 2 -1 -3 0.19 0.05 2 -1 -3 0.07 0.04 2 -1 -3 0.10 0.03 -2 2 2 23.81 0.99 -2 2 2 22.73 1.00 -2 2 2 23.00 1.01 -2 2 2 22.93 0.99 2 -2 -2 22.98 1.02 2 -2 -2 22.65 1.04 2 -2 -2 23.13 1.01 2 -2 -2 25.26 1.03 -2 3 1 64.30 2.72 -2 3 1 64.44 2.71 -2 3 1 62.86 2.73 2 -3 -1 65.62 2.76 2 -3 -1 63.79 2.77 2 -3 -1 64.35 2.74 2 -3 -1 64.51 2.76 -2 4 0 0.33 0.24 -2 4 0 0.72 0.25 -2 4 0 0.28 0.23 2 -4 0 0.53 0.25 2 -4 0 0.89 0.43 2 -4 0 0.29 0.19 2 -4 0 0.10 0.28 2 -4 0 0.18 0.19 -2 5 -1 11.83 0.93 -2 5 -1 12.65 0.91 -2 5 -1 11.89 0.87 2 -5 1 13.86 0.85 2 -5 1 12.86 0.89 2 -5 1 13.61 1.49 2 -5 1 14.23 1.04 2 -5 1 14.55 0.84 -2 6 -2 3.90 0.57 -2 6 -2 1.78 0.70 -2 6 -2 4.00 0.69 2 -6 2 3.10 0.62 2 -6 2 2.33 0.56 -2 -5 10 0.02 0.36 -2 -5 10 -0.50 0.80 -2 -5 10 0.61 0.40 2 5 -10 -0.09 0.63 2 5 -10 0.39 0.52 -2 -4 9 27.42 1.30 -2 -4 9 27.99 1.52 -2 -4 9 29.14 1.29 -2 -4 9 30.06 1.48 2 4 -9 24.77 1.28 2 4 -9 27.51 1.38 2 4 -9 25.92 1.30 2 4 -9 25.25 1.36 -2 -3 8 0.72 0.15 -2 -3 8 0.67 0.27 -2 -3 8 0.93 0.14 -2 -3 8 0.96 0.26 2 3 -8 0.51 0.23 2 3 -8 0.68 0.29 2 3 -8 0.59 0.25 2 3 -8 0.74 0.18 -2 -2 7 140.30 6.03 -2 -2 7 141.43 6.08 -2 -2 7 142.73 6.05 -2 -2 7 152.18 6.03 2 2 -7 134.79 5.71 2 2 -7 139.19 5.70 2 2 -7 134.17 5.72 2 2 -7 135.60 5.75 -2 -1 6 20.89 0.92 2 1 -6 21.86 0.94 2 1 -6 20.76 0.90 2 1 -6 21.22 0.90 2 1 -6 20.77 0.91 -2 0 5 0.10 0.05 2 0 -5 0.22 0.06 2 0 -5 0.02 0.04 2 0 -5 0.08 0.05 -2 1 4 4.17 0.20 -2 1 4 3.65 0.19 2 -1 -4 3.87 0.19 2 -1 -4 3.69 0.18 -2 2 3 7.81 0.37 -2 2 3 8.57 0.39 2 -2 -3 7.73 0.43 2 -2 -3 7.94 0.40 2 -2 -3 8.72 0.40 2 -2 -3 8.43 0.38 -2 3 2 3.48 0.24 -2 3 2 3.44 0.33 -2 3 2 3.50 0.30 -2 3 2 3.96 0.27 2 -3 -2 3.06 0.26 2 -3 -2 2.91 0.33 2 -3 -2 3.67 0.27 2 -3 -2 2.93 0.31 -2 4 1 87.33 3.81 -2 4 1 91.08 3.85 -2 4 1 89.85 3.82 -2 4 1 92.12 3.86 2 -4 -1 91.52 4.03 2 -4 -1 93.27 4.02 2 -4 -1 96.02 4.05 2 -4 -1 97.59 4.06 -2 5 0 29.27 1.30 -2 5 0 25.66 1.31 -2 5 0 28.35 1.37 -2 5 0 28.19 1.45 -2 5 0 27.79 1.40 2 -5 0 25.87 1.86 2 -5 0 28.98 1.42 2 -5 0 29.61 1.36 2 -5 0 27.44 1.47 2 -5 0 26.92 1.34 -2 6 -1 19.11 1.25 -2 6 -1 19.31 1.17 -2 6 -1 21.76 1.43 2 -6 1 22.07 1.32 2 -6 1 21.84 1.43 -2 -5 11 10.48 1.64 -2 -5 11 12.84 0.87 2 5 -11 12.38 1.32 2 5 -11 9.92 1.13 -2 -4 10 19.24 0.99 -2 -4 10 23.16 0.98 -2 -4 10 20.32 1.21 -2 -4 10 18.48 1.27 2 4 -10 19.57 1.15 2 4 -10 16.55 1.08 2 4 -10 19.08 1.16 2 4 -10 19.88 1.14 -2 -3 9 68.77 2.98 -2 -3 9 72.77 2.93 -2 -3 9 66.10 3.02 -2 -3 9 69.55 2.94 2 3 -9 63.77 2.77 2 3 -9 65.80 2.76 2 3 -9 65.62 2.81 2 3 -9 60.94 2.72 -2 -2 8 113.34 4.62 -2 -2 8 107.64 4.65 -2 -2 8 108.11 4.59 2 2 -8 101.81 4.36 2 2 -8 102.51 4.34 2 2 -8 105.09 4.39 -2 -1 7 14.27 0.71 -2 -1 7 16.71 0.68 2 1 -7 15.07 0.68 2 1 -7 14.29 0.65 2 1 -7 14.25 0.63 -2 0 6 73.22 3.08 2 0 -6 74.08 3.13 2 0 -6 71.92 3.12 2 0 -6 76.62 3.11 -2 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