#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 15 _journal_issue 4 _journal_year 2024 _journal_page_first 338 _journal_page_last 344 #============================================================================= data_g6_pbca _audit_creation_date 2024-09-28 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'Cd I3, C7 H13 N2' _chemical_formula_sum 'C7 H13 Cd I3 N2' _chemical_formula_weight 618.29 _chemical_melting_point ? 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 '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' 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 14.7395(9) _cell_length_b 8.5914(5) _cell_length_c 23.2825(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2948.3(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 4895 _cell_measurement_temperature 120.01 _cell_measurement_theta_max 32.15 _cell_measurement_theta_min 2.50 _shelx_estimated_absorpt_T_max 0.747 _shelx_estimated_absorpt_T_min 0.337 _exptl_absorpt_coefficient_mu 7.733 _exptl_absorpt_correction_T_max 0.7463 _exptl_absorpt_correction_T_min 0.5308 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1030 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.7112. The \l/2 correction factor is 0.0015. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.786 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 2208 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.04 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_unetI/netI 0.0083 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 72979 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.480 _diffrn_reflns_theta_min 2.764 _diffrn_ambient_temperature 120.01 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type BrukerkappaCCD _diffrn_measurement_method 'f.scans, and/w' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3279 _reflns_number_total 3377 _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 Dirax _computing_data_collection ? _computing_data_reduction EvalCCD _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.717 _refine_diff_density_min -0.571 _refine_diff_density_rms 0.122 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.183 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 120 _refine_ls_number_reflns 3377 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0205 _refine_ls_R_factor_gt 0.0196 _refine_ls_restrained_S_all 1.183 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.0481 _refine_special_details ? _olex2_refinement_description ; 1.a Secondary CH2 refined with riding coordinates: C4(H1C4,H2C4), C5(H1C5,H2C5) 1.b Aromatic/amide H refined with riding coordinates: N1(H1), N2(H2), C2(HC2) 1.c Idealised Me refined as rotating group: C6(H1C6,H2C6,H3C6), C7(H1C7,H2C7,H3C7) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _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 I1 I 0.18407(2) 0.18654(3) 0.52132(2) 0.01968(6) Uani 1 1 d . . . . . I2 I 0.21631(2) 0.46456(3) 0.68883(2) 0.02131(7) Uani 1 1 d . . . . . I3 I 0.47158(2) 0.28657(3) 0.60580(2) 0.01822(6) Uani 1 1 d . . . . . Cd Cd 0.28971(2) 0.23443(3) 0.61563(2) 0.01641(7) Uani 1 1 d . . . . . N1 N 0.6356(2) 0.9816(4) 0.57818(14) 0.0186(7) Uani 1 1 d . . . . . H1 H 0.671122 1.040522 0.556990 0.022 Uiso 1 1 calc R U . . . N2 N 0.5387(2) 0.6790(4) 0.61944(15) 0.0210(7) Uani 1 1 d . . . . . H2 H 0.502521 0.597647 0.621411 0.025 Uiso 1 1 calc R U . . . C1 C 0.6462(3) 0.9878(5) 0.63418(17) 0.0186(8) Uani 1 1 d . . . . . C2 C 0.6039(3) 0.8914(5) 0.67444(16) 0.0180(8) Uani 1 1 d . . . . . HC2 H 0.612224 0.922458 0.713237 0.022 Uiso 1 1 calc R U . . . C3 C 0.5516(3) 0.7578(5) 0.66755(17) 0.0177(7) Uani 1 1 d . . . . . C6 C 0.7096(3) 1.1121(6) 0.6555(2) 0.0287(10) Uani 1 1 d . . . . . H1C6 H 0.770079 1.067421 0.661456 0.043 Uiso 1 1 calc R U . . . H2C6 H 0.686852 1.153890 0.691958 0.043 Uiso 1 1 calc R U . . . H3C6 H 0.713263 1.196033 0.627126 0.043 Uiso 1 1 calc R U . . . C4 C 0.5780(3) 0.7131(5) 0.56382(17) 0.0211(8) Uani 1 1 d . . . . . H1C4 H 0.546983 0.650144 0.534096 0.025 Uiso 1 1 calc R U . . . H2C4 H 0.642871 0.683182 0.564025 0.025 Uiso 1 1 calc R U . . . C5 C 0.5697(3) 0.8850(5) 0.54861(17) 0.0209(8) Uani 1 1 d . . . . . H1C5 H 0.577804 0.897533 0.506655 0.025 Uiso 1 1 calc R U . . . H2C5 H 0.507911 0.921291 0.558477 0.025 Uiso 1 1 calc R U . . . C7 C 0.5075(3) 0.6883(5) 0.71990(19) 0.0266(9) Uani 1 1 d . . . . . H1C7 H 0.471844 0.768446 0.739643 0.040 Uiso 1 1 calc R U . . . H2C7 H 0.554329 0.648505 0.745880 0.040 Uiso 1 1 calc R U . . . H3C7 H 0.467435 0.602896 0.708261 0.040 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 I1 0.01976(12) 0.02158(13) 0.01768(12) 0.00201(10) -0.00446(9) -0.00200(10) I2 0.03145(14) 0.01513(12) 0.01734(12) 0.00123(9) 0.00555(10) 0.00584(10) I3 0.01648(12) 0.01757(12) 0.02060(12) -0.00178(9) 0.00042(9) -0.00085(9) Cd 0.01675(13) 0.01621(13) 0.01627(13) -0.00143(10) -0.00071(10) 0.00015(10) N1 0.0201(16) 0.0182(16) 0.0175(16) 0.0013(13) 0.0046(13) -0.0028(13) N2 0.0274(18) 0.0173(16) 0.0183(16) 0.0009(13) -0.0017(14) -0.0036(14) C1 0.0161(18) 0.0185(19) 0.0211(19) -0.0025(15) -0.0017(15) 0.0001(15) C2 0.0201(18) 0.0214(19) 0.0126(17) -0.0015(15) -0.0011(14) 0.0000(15) C3 0.0171(17) 0.0186(18) 0.0174(18) 0.0031(15) -0.0001(14) 0.0029(15) C6 0.029(2) 0.029(2) 0.028(2) -0.0014(19) -0.0046(18) -0.0128(19) C4 0.028(2) 0.0178(19) 0.0173(18) -0.0033(15) -0.0006(16) -0.0001(16) C5 0.029(2) 0.020(2) 0.0132(17) 0.0005(15) -0.0038(15) 0.0019(17) C7 0.027(2) 0.028(2) 0.024(2) 0.0069(18) 0.0036(18) -0.0020(18) _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 I1 Cd 2.7231(4) . ? I2 Cd 2.8789(4) 8_665 ? I2 Cd 2.8256(4) . ? I3 Cd 2.7275(4) . ? N1 H1 0.8800 . ? N1 C1 1.314(5) . ? N1 C5 1.451(5) . ? N2 H2 0.8800 . ? N2 C3 1.323(5) . ? N2 C4 1.449(5) . ? C1 C2 1.398(6) . ? C1 C6 1.504(6) . ? C2 HC2 0.9500 . ? C2 C3 1.392(6) . ? C3 C7 1.505(6) . ? C6 H1C6 0.9800 . ? C6 H2C6 0.9800 . ? C6 H3C6 0.9800 . ? C4 H1C4 0.9900 . ? C4 H2C4 0.9900 . ? C4 C5 1.524(6) . ? C5 H1C5 0.9900 . ? C5 H2C5 0.9900 . ? C7 H1C7 0.9800 . ? C7 H2C7 0.9800 . ? C7 H3C7 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 Cd I2 Cd 102.608(12) . 8_665 ? I1 Cd I2 109.756(12) . 8_655 ? I1 Cd I2 111.910(13) . . ? I1 Cd I3 121.276(13) . . ? I2 Cd I2 101.225(12) . 8_655 ? I3 Cd I2 108.178(13) . . ? I3 Cd I2 102.255(12) . 8_655 ? C1 N1 H1 117.5 . . ? C1 N1 C5 125.0(3) . . ? C5 N1 H1 117.5 . . ? C3 N2 H2 116.7 . . ? C3 N2 C4 126.6(4) . . ? C4 N2 H2 116.7 . . ? N1 C1 C2 126.0(4) . . ? N1 C1 C6 115.5(4) . . ? C2 C1 C6 118.5(4) . . ? C1 C2 HC2 114.4 . . ? C3 C2 C1 131.2(4) . . ? C3 C2 HC2 114.4 . . ? N2 C3 C2 126.8(4) . . ? N2 C3 C7 114.9(4) . . ? C2 C3 C7 118.2(4) . . ? C1 C6 H1C6 109.5 . . ? C1 C6 H2C6 109.5 . . ? C1 C6 H3C6 109.5 . . ? H1C6 C6 H2C6 109.5 . . ? H1C6 C6 H3C6 109.5 . . ? H2C6 C6 H3C6 109.5 . . ? N2 C4 H1C4 109.3 . . ? N2 C4 H2C4 109.3 . . ? N2 C4 C5 111.8(3) . . ? H1C4 C4 H2C4 107.9 . . ? C5 C4 H1C4 109.3 . . ? C5 C4 H2C4 109.3 . . ? N1 C5 C4 113.0(3) . . ? N1 C5 H1C5 109.0 . . ? N1 C5 H2C5 109.0 . . ? C4 C5 H1C5 109.0 . . ? C4 C5 H2C5 109.0 . . ? H1C5 C5 H2C5 107.8 . . ? C3 C7 H1C7 109.5 . . ? C3 C7 H2C7 109.5 . . ? C3 C7 H3C7 109.5 . . ? H1C7 C7 H2C7 109.5 . . ? H1C7 C7 H3C7 109.5 . . ? H2C7 C7 H3C7 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 N1 C1 C2 C3 9.2(7) . . . . ? N2 C4 C5 N1 77.4(5) . . . . ? C1 N1 C5 C4 -55.7(5) . . . . ? C1 C2 C3 N2 8.8(7) . . . . ? C1 C2 C3 C7 -174.0(4) . . . . ? C3 N2 C4 C5 -46.9(6) . . . . ? C6 C1 C2 C3 -171.4(4) . . . . ? C4 N2 C3 C2 1.6(7) . . . . ? C4 N2 C3 C7 -175.6(4) . . . . ? C5 N1 C1 C2 7.6(7) . . . . ? C5 N1 C1 C6 -171.9(4) . . . . ? _shelx_res_file ; TITL g6_a.res in Pbca g6_pbca.res created by SHELXL-2018/3 at 10:56:44 on 07-Oct-2021 REM Old TITL g6_a.res in Pbca REM SHELXT solution in Pbca: R1 0.083, Rweak 0.003, Alpha 0.009 REM 2.515 for 415 systematic absences, Orientation as input REM Formula found by SHELXT: C9 Cd4 CELL 0.71073 14.7395 8.5914 23.2825 90 90 90 ZERR 8 0.0009 0.0005 0.0013 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 Cd I N UNIT 56 104 8 24 16 L.S. 10 PLAN 11 SIZE 0.04 0.18 0.18 TEMP -153.14 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 acta SHEL 99 0.77 OMIT 1 0 2 OMIT 0 0 2 REM REM REM WGHT 0.010000 20.000000 FVAR 0.12369 I1 4 0.184066 0.186539 0.521316 11.00000 0.01976 0.02158 = 0.01768 0.00201 -0.00446 -0.00200 I2 4 0.216314 0.464565 0.688826 11.00000 0.03145 0.01513 = 0.01734 0.00123 0.00555 0.00584 I3 4 0.471582 0.286573 0.605796 11.00000 0.01648 0.01757 = 0.02060 -0.00178 0.00042 -0.00085 Cd 3 0.289710 0.234430 0.615626 11.00000 0.01675 0.01621 = 0.01627 -0.00143 -0.00071 0.00015 N1 5 0.635573 0.981572 0.578178 11.00000 0.02006 0.01822 = 0.01748 0.00128 0.00457 -0.00281 AFIX 43 H1 2 0.671122 1.040522 0.556990 11.00000 -1.20000 AFIX 0 N2 5 0.538677 0.678980 0.619437 11.00000 0.02736 0.01730 = 0.01831 0.00088 -0.00167 -0.00359 AFIX 43 H2 2 0.502521 0.597647 0.621411 11.00000 -1.20000 AFIX 0 C1 1 0.646212 0.987797 0.634184 11.00000 0.01608 0.01845 = 0.02114 -0.00246 -0.00174 0.00012 C2 1 0.603875 0.891374 0.674438 11.00000 0.02008 0.02140 = 0.01264 -0.00155 -0.00107 0.00004 AFIX 43 HC2 2 0.612224 0.922458 0.713237 11.00000 -1.20000 AFIX 0 C3 1 0.551622 0.757760 0.667554 11.00000 0.01714 0.01865 = 0.01739 0.00307 -0.00010 0.00295 C6 1 0.709624 1.112111 0.655541 11.00000 0.02908 0.02946 = 0.02768 -0.00142 -0.00464 -0.01276 AFIX 137 H1C6 2 0.770079 1.067421 0.661456 11.00000 -1.50000 H2C6 2 0.686852 1.153890 0.691958 11.00000 -1.50000 H3C6 2 0.713263 1.196033 0.627126 11.00000 -1.50000 AFIX 0 C4 1 0.578001 0.713054 0.563821 11.00000 0.02808 0.01781 = 0.01729 -0.00333 -0.00062 -0.00014 AFIX 23 H1C4 2 0.546983 0.650144 0.534096 11.00000 -1.20000 H2C4 2 0.642871 0.683182 0.564025 11.00000 -1.20000 AFIX 0 C5 1 0.569720 0.884973 0.548612 11.00000 0.02888 0.02047 = 0.01322 0.00054 -0.00379 0.00194 AFIX 23 H1C5 2 0.577804 0.897533 0.506655 11.00000 -1.20000 H2C5 2 0.507911 0.921291 0.558477 11.00000 -1.20000 AFIX 0 C7 1 0.507456 0.688349 0.719899 11.00000 0.02717 0.02826 = 0.02425 0.00688 0.00359 -0.00205 AFIX 137 H1C7 2 0.471844 0.768446 0.739643 11.00000 -1.50000 H2C7 2 0.554329 0.648505 0.745880 11.00000 -1.50000 H3C7 2 0.467435 0.602896 0.708261 11.00000 -1.50000 AFIX 0 HKLF 4 REM g6_a.res in Pbca REM wR2 = 0.0481, GooF = S = 1.183, Restrained GooF = 1.183 for all data REM R1 = 0.0196 for 3279 Fo > 4sig(Fo) and 0.0205 for all 3377 data REM 120 parameters refined using 0 restraints END WGHT 0.0000 14.1909 REM Highest difference peak 0.717, deepest hole -0.571, 1-sigma level 0.122 Q1 1 0.2639 0.4964 0.6815 11.00000 0.05 0.72 Q2 1 0.2409 0.1866 0.5221 11.00000 0.05 0.69 Q3 1 0.1817 0.4458 0.6656 11.00000 0.05 0.67 Q4 1 0.4425 0.6970 0.7207 11.00000 0.05 0.56 Q5 1 0.1183 0.1746 0.5299 11.00000 0.05 0.51 Q6 1 0.2817 0.3951 0.5359 11.00000 0.05 0.49 Q7 1 0.5820 0.8073 0.5620 11.00000 0.05 0.48 Q8 1 0.2845 0.4907 0.7058 11.00000 0.05 0.46 Q9 1 0.5997 0.8154 0.6685 11.00000 0.05 0.45 Q10 1 0.4979 0.3518 0.6282 11.00000 0.05 0.44 Q11 1 0.4746 0.1484 0.6710 11.00000 0.05 0.44 ; _shelx_res_checksum 95339 _shelx_hkl_file ; 1 0 0 -3.51 0.24 1 0 0 -3.57 0.10 1 0 0 -3.59 0.13 1 0 0 -3.57 0.09 1 0 0 -3.65 0.10 1 0 0 -3.59 0.09 2 0 0 2712.84 67.83 -2 0 0 2271.50 64.51 -2 0 0 2008.79 70.33 2 0 0 2525.51 65.31 2 0 0 2401.56 67.56 -3 0 0 0.28 0.46 -3 0 0 -0.32 0.48 3 0 0 -1.62 0.47 3 0 0 0.40 0.55 -3 0 0 -1.70 0.91 -3 0 0 0.56 0.54 3 0 0 -0.93 0.42 3 0 0 0.72 1.00 3 0 0 -0.23 0.46 3 0 0 -0.49 0.44 3 0 0 -0.03 0.50 -4 0 0 5536.23 180.39 4 0 0 6386.93 164.89 4 0 0 6682.67 172.95 4 0 0 5643.48 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2016.29 52.16 -1 -2 -3 1972.48 60.88 1 2 -3 1870.16 56.79 -1 2 3 2024.60 56.76 -1 -2 -3 2036.32 57.33 1 -2 3 2017.75 58.06 1 2 -3 2101.08 56.48 -1 -2 -3 1967.04 57.72 1 -2 3 1832.83 57.67 1 2 -3 1995.10 54.47 1 -2 3 1877.77 57.32 1 2 -3 2179.59 52.87 -1 2 3 2014.84 53.87 -1 -2 3 2091.60 58.31 -1 2 -3 1972.12 56.79 1 2 3 2094.21 56.98 -1 -2 3 1987.27 52.89 -1 2 -3 1941.95 57.70 -1 2 -3 1985.89 54.31 1 -2 -3 2039.11 53.92 1 2 3 1990.16 57.89 -1 -2 3 1903.73 57.07 1 -2 -3 1963.84 57.24 1 -2 -3 1916.55 56.83 1 2 3 1991.51 58.14 -1 2 -3 2021.06 55.12 -1 -2 3 2060.79 57.65 1 -2 -3 2150.29 53.59 -1 2 -3 2090.71 56.41 1 -2 -3 1925.51 61.28 1 2 3 2113.22 61.13 -1 -2 3 2079.43 53.53 1 -2 -3 2105.28 57.44 -1 -2 3 2062.21 55.26 -1 2 -3 2036.93 52.12 1 2 3 1953.84 54.77 -1 2 -3 1967.26 54.98 1 -2 -3 1928.80 57.42 1 2 3 2077.64 56.49 2 -2 3 1604.36 44.67 2 2 -3 1508.85 43.25 -2 2 3 1557.98 41.92 -2 2 3 1627.32 46.95 2 2 -3 1578.75 40.83 2 -2 3 1622.04 42.37 -2 -2 -3 1582.87 44.47 -2 -2 -3 1542.65 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10.20 4.87 18 7 5 5.95 3.05 18 -7 -5 4.91 3.73 -18 7 -5 8.57 2.92 -18 -7 5 7.02 3.18 -18 -7 5 7.71 3.37