#------------------------------------------------------------------------------ #$Date: 2019-05-21 00:20:00 +0300 (Tue, 21 May 2019) $ #$Revision: 215314 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/44/4514419.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4514419 loop_ _publ_author_name 'Chen, Fumin' 'He, Dongxu' 'Chen, Li' 'Chang, Xiaoyong' 'Wang, David Zhigang' 'Xu, Chen' 'Xing, Xiangyou' _publ_section_title ; Chirality-Economy Catalysis: Asymmetric Transfer Hydrogenation of Ketones by Ru-Catalysts of Minimal Stereogenicity ; _journal_name_full 'ACS Catalysis' _journal_page_first 5562 _journal_paper_doi 10.1021/acscatal.9b01535 _journal_year 2019 _chemical_formula_moiety 'C12 H10 I N O' _chemical_formula_sum 'C12 H10 I N O' _chemical_formula_weight 311.11 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-01-25 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 93.020(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.0930(13) _cell_length_b 9.8036(6) _cell_length_c 6.9586(6) _cell_measurement_reflns_used 4948 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.504 _cell_measurement_theta_min 2.531 _cell_volume 1096.33(15) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker PHOTO 100 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker PHOTO 100 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0372 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2477 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.583 _diffrn_reflns_theta_min 3.759 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.892 _exptl_absorpt_correction_T_max 0.76 _exptl_absorpt_correction_T_min 0.59 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. Final HKLF 4 output contains 16067 reflections, Rint = 0.0617 (13919 with I > 3sig(I), Rint = 0.0617) ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.885 _exptl_crystal_description block _exptl_crystal_F_000 600 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.843 _refine_diff_density_min -1.189 _refine_diff_density_rms 0.124 _refine_ls_extinction_coef 0.030(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 139 _refine_ls_number_reflns 2477 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.0258 _refine_ls_R_factor_gt 0.0253 _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^)+(0.0380P)^2^+0.5524P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.0692 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2431 _reflns_number_total 2477 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cxy0638 in P21/c #14 cxy0638.res created by SHELXL-2018/3 at 14:53:28 on 25-Jan-2019 REM reset to P21/c #14 CELL 0.71073 16.093 9.8036 6.9586 90 93.02 90 ZERR 4 0.0013 0.0006 0.0006 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H I N O UNIT 48 40 4 4 4 ISOR 0.01 0.02 C3 L.S. 10 PLAN 20 SIZE 0.42 0.38 0.29 TEMP -173.15 BOND fmap 2 ACTA OMIT 0 -1 1 OMIT 1 -1 1 OMIT 3 -1 0 OMIT 2 0 0 OMIT 5 -1 0 OMIT 1 -1 0 REM REM REM WGHT 0.038000 0.552400 EXTI 0.029889 BASF 0.40853 FVAR 1.20437 I1 3 0.369686 0.366857 -0.484206 11.00000 0.01653 0.02943 = 0.02268 -0.00584 0.00877 0.00032 O1 5 0.138839 0.391648 -0.094100 11.00000 0.01521 0.01700 = 0.01710 0.00188 0.00810 -0.00107 AFIX 147 H1 2 0.133391 0.309721 -0.061728 11.00000 -1.50000 AFIX 0 N1 4 0.119160 0.380768 -0.533477 11.00000 0.01106 0.01832 = 0.01543 -0.00424 0.00561 -0.00033 C1 1 0.102865 0.662301 -0.580535 11.00000 0.01791 0.02358 = 0.01701 0.00455 0.00441 0.00525 AFIX 43 H1A 2 0.097292 0.758199 -0.596011 11.00000 -1.20000 AFIX 0 C2 1 0.153591 0.608165 -0.432122 11.00000 0.01241 0.01660 = 0.01487 -0.00027 0.00343 0.00032 AFIX 43 H2 2 0.184568 0.666850 -0.346589 11.00000 -1.20000 AFIX 0 C3 1 0.158784 0.467181 -0.409396 11.00000 0.00699 0.01607 = 0.01354 -0.00118 0.00439 0.00007 C4 1 0.071951 0.433803 -0.678359 11.00000 0.01302 0.02976 = 0.01298 -0.00424 0.00419 -0.00335 AFIX 43 H4 2 0.044792 0.372912 -0.767370 11.00000 -1.20000 AFIX 0 C5 1 0.060296 0.572875 -0.706327 11.00000 0.01505 0.03001 = 0.01458 0.00437 0.00244 0.00297 AFIX 43 H5 2 0.024306 0.606110 -0.808371 11.00000 -1.20000 AFIX 0 C6 1 0.200937 0.401694 -0.231070 11.00000 0.01242 0.01358 = 0.01458 0.00052 0.00473 0.00176 AFIX 13 H6 2 0.219802 0.307864 -0.264530 11.00000 -1.20000 AFIX 0 C7 1 0.275140 0.482729 -0.149969 11.00000 0.01205 0.01153 = 0.01584 0.00314 -0.00057 0.00060 C8 1 0.268551 0.559830 0.017126 11.00000 0.01657 0.01781 = 0.01729 -0.00039 0.00082 0.00190 AFIX 43 H8 2 0.217636 0.559584 0.080285 11.00000 -1.20000 AFIX 0 C9 1 0.335181 0.637307 0.093441 11.00000 0.02747 0.02006 = 0.01740 -0.00345 -0.00402 0.00202 AFIX 43 H9 2 0.329268 0.689516 0.206920 11.00000 -1.20000 AFIX 0 C10 1 0.409356 0.637935 0.004137 11.00000 0.01911 0.02024 = 0.02654 0.00352 -0.00609 -0.00210 AFIX 43 H10 2 0.454557 0.691289 0.055367 11.00000 -1.20000 AFIX 0 C11 1 0.418329 0.561132 -0.160002 11.00000 0.01146 0.01858 = 0.02565 0.00560 -0.00087 -0.00001 AFIX 43 H11 2 0.469833 0.560587 -0.220728 11.00000 -1.20000 AFIX 0 C12 1 0.351412 0.484411 -0.236104 11.00000 0.01669 0.01358 = 0.01595 0.00148 0.00152 0.00252 HKLF 5 2 0 0 1 0 -1 0 1 0 0 REM cxy0638 in P21/c #14 REM wR2 = 0.0692, GooF = S = 1.108, Restrained GooF = 1.107 for all data REM R1 = 0.0253 for 2431 Fo > 4sig(Fo) and 0.0258 for all 2477 data REM 139 parameters refined using 6 restraints END WGHT 0.0380 0.5524 REM Highest difference peak 0.843, deepest hole -1.189, 1-sigma level 0.124 Q1 1 0.3629 0.3679 -0.7294 11.00000 0.05 0.84 Q2 1 0.3785 0.3648 -0.2216 11.00000 0.05 0.82 Q3 1 0.3748 0.3658 -0.0911 11.00000 0.05 0.64 Q4 1 0.3642 0.3659 -0.3104 11.00000 0.05 0.63 Q5 1 0.3774 0.6232 0.0389 11.00000 0.05 0.49 Q6 1 0.3773 0.1385 -0.3786 11.00000 0.05 0.46 Q7 1 0.5569 0.6416 -0.3022 11.00000 0.05 0.45 Q8 1 0.1383 0.6401 -0.5309 11.00000 0.05 0.44 Q9 1 0.4566 0.6612 0.2326 11.00000 0.05 0.43 Q10 1 0.1781 0.6253 -0.4184 11.00000 0.05 0.42 Q11 1 0.1614 0.6235 -0.7081 11.00000 0.05 0.40 Q12 1 0.5787 0.6845 -0.2422 11.00000 0.05 0.39 Q13 1 0.3155 0.3812 0.0013 11.00000 0.05 0.38 Q14 1 0.4765 0.3687 -0.3344 11.00000 0.05 0.37 Q15 1 0.0816 0.5823 -0.3230 11.00000 0.05 0.37 Q16 1 0.5737 0.6312 -0.0254 11.00000 0.05 0.37 Q17 1 0.3598 0.2271 -0.5434 11.00000 0.05 0.37 Q18 1 0.2962 0.2883 -0.3105 11.00000 0.05 0.36 Q19 1 0.3136 0.3425 -0.2388 11.00000 0.05 0.36 Q20 1 0.2022 0.1579 -0.1968 11.00000 0.05 0.36 REM The information below was added by Olex2. REM REM R1 = 0.0253 for 2431 Fo > 4sig(Fo) and 0.0258 for all 2630 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.84, deepest hole -1.19 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0258 REM R1_gt = 0.0253 REM wR_ref = 0.0692 REM GOOF = 1.108 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 2630 REM Reflections_gt = 2431 REM Parameters = n/a REM Hole = -1.19 REM Peak = 0.84 REM Flack = n/a ; _cod_data_source_file cs9b01535_si_002.cif _cod_data_source_block cxy0638 _cod_database_code 4514419 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_max 0.488 _shelx_estimated_absorpt_t_min 0.376 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.5915(11) 0.4085(11) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H) groups 3. Uiso/Uaniso restraints and constraints Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Ternary CH refined with riding coordinates: C6(H6) 4.b Aromatic/amide H refined with riding coordinates: C1(H1A), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11) 4.c Idealised tetrahedral OH refined as rotating group: O1(H1) ; _olex2_submission_special_instructions 'No special instructions were received' 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' 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 I1 I 0.36969(2) 0.36686(2) -0.48421(3) 0.02261(12) Uani 1 1 d . . O1 O 0.13884(13) 0.3916(2) -0.0941(4) 0.0162(4) Uani 1 1 d . . H1 H 0.133391 0.309721 -0.061728 0.024 Uiso 1 1 calc GR . N1 N 0.11916(15) 0.3808(2) -0.5335(4) 0.0148(5) Uani 1 1 d . . C1 C 0.10287(18) 0.6623(3) -0.5805(5) 0.0194(5) Uani 1 1 d . . H1A H 0.097292 0.758199 -0.596011 0.023 Uiso 1 1 calc R . C2 C 0.15359(18) 0.6082(3) -0.4321(4) 0.0145(5) Uani 1 1 d . . H2 H 0.184568 0.666850 -0.346589 0.017 Uiso 1 1 calc R . C3 C 0.15878(14) 0.4672(2) -0.4094(3) 0.0121(5) Uani 1 1 d . U C4 C 0.07195(17) 0.4338(3) -0.6784(4) 0.0185(5) Uani 1 1 d . . H4 H 0.044792 0.372912 -0.767370 0.022 Uiso 1 1 calc R . C5 C 0.06030(17) 0.5729(3) -0.7063(4) 0.0198(5) Uani 1 1 d . . H5 H 0.024306 0.606110 -0.808371 0.024 Uiso 1 1 calc R . C6 C 0.20094(17) 0.4017(3) -0.2311(4) 0.0134(5) Uani 1 1 d . . H6 H 0.219802 0.307864 -0.264530 0.016 Uiso 1 1 calc R . C7 C 0.27514(15) 0.4827(2) -0.1500(4) 0.0132(5) Uani 1 1 d . . C8 C 0.26855(16) 0.5598(3) 0.0171(4) 0.0172(5) Uani 1 1 d . . H8 H 0.217636 0.559584 0.080285 0.021 Uiso 1 1 calc R . C9 C 0.3352(2) 0.6373(2) 0.0934(5) 0.0218(7) Uani 1 1 d . . H9 H 0.329268 0.689516 0.206920 0.026 Uiso 1 1 calc R . C10 C 0.4094(2) 0.6379(2) 0.0041(6) 0.0222(7) Uani 1 1 d . . H10 H 0.454557 0.691289 0.055367 0.027 Uiso 1 1 calc R . C11 C 0.41833(16) 0.5611(3) -0.1600(4) 0.0186(5) Uani 1 1 d . . H11 H 0.469833 0.560587 -0.220728 0.022 Uiso 1 1 calc R . C12 C 0.35141(17) 0.4844(3) -0.2361(4) 0.0154(5) Uani 1 1 d . . 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 0.01653(14) 0.02943(15) 0.02268(15) -0.00584(7) 0.00877(10) 0.00032(6) O1 0.0152(10) 0.0170(8) 0.0171(10) 0.0019(9) 0.0081(9) -0.0011(7) N1 0.0111(10) 0.0183(10) 0.0154(12) -0.0042(8) 0.0056(10) -0.0003(7) C1 0.0179(14) 0.0236(11) 0.0170(12) 0.0046(12) 0.0044(12) 0.0052(11) C2 0.0124(12) 0.0166(10) 0.0149(12) -0.0003(10) 0.0034(11) 0.0003(10) C3 0.0070(10) 0.0161(11) 0.0135(12) -0.0012(9) 0.0044(9) 0.0001(8) C4 0.0130(12) 0.0298(14) 0.0130(12) -0.0042(11) 0.0042(10) -0.0033(10) C5 0.0150(13) 0.0300(14) 0.0146(12) 0.0044(11) 0.0024(10) 0.0030(10) C6 0.0124(13) 0.0136(11) 0.0146(12) 0.0005(9) 0.0047(10) 0.0018(10) C7 0.0120(11) 0.0115(10) 0.0158(11) 0.0031(9) -0.0006(10) 0.0006(8) C8 0.0166(11) 0.0178(10) 0.0173(12) -0.0004(10) 0.0008(10) 0.0019(9) C9 0.0275(18) 0.0201(13) 0.0174(14) -0.0035(9) -0.0040(14) 0.0020(10) C10 0.0191(15) 0.0202(13) 0.0265(17) 0.0035(10) -0.0061(14) -0.0021(9) C11 0.0115(12) 0.0186(11) 0.0256(13) 0.0056(11) -0.0009(10) 0.0000(9) C12 0.0167(12) 0.0136(10) 0.0160(12) 0.0015(9) 0.0015(9) 0.0025(9) 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C4 N1 C3 118.1(2) C2 C1 C5 118.5(3) C1 C2 C3 119.6(3) N1 C3 C2 121.9(2) N1 C3 C6 115.6(2) C2 C3 C6 122.1(2) N1 C4 C5 123.7(3) C4 C5 C1 118.1(3) O1 C6 C3 106.1(2) O1 C6 C7 110.8(2) C7 C6 C3 112.9(2) C8 C7 C6 120.0(2) C12 C7 C6 122.6(2) C12 C7 C8 117.3(2) C7 C8 C9 121.4(3) C10 C9 C8 119.9(3) C9 C10 C11 120.2(3) C10 C11 C12 119.7(3) C7 C12 I1 120.62(19) C7 C12 C11 121.5(2) C11 C12 I1 117.9(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance I1 C12 2.109(2) O1 C6 1.420(3) N1 C3 1.346(3) N1 C4 1.335(4) C1 C2 1.388(4) C1 C5 1.393(4) C2 C3 1.393(3) C3 C6 1.524(4) C4 C5 1.389(4) C6 C7 1.518(4) C7 C8 1.396(4) C7 C12 1.394(4) C8 C9 1.396(4) C9 C10 1.375(6) C10 C11 1.382(5) C11 C12 1.395(4) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code -3 0 1 0.42403 1.70123 -2 3 0 0 0.42403 1.70123 1 -4 0 1 6129.31 191.794 -2 4 0 0 6129.31 191.794 1 -5 0 1 1.98713 1.44947 -2 5 0 0 1.98713 1.44947 1 6 0 0 1327.11 54.1362 1 -7 0 2 -3.4641 3.64779 -2 7 0 0 -3.4641 3.64779 1 -8 0 2 992.103 68.8627 -2 8 0 0 992.103 68.8627 1 -9 0 2 4.31991 8.94048 -2 9 0 0 4.31991 8.94048 1 1 1 0 -0.1249 0.1661 1 2 1 0 16.6659 0.53239 1 3 1 0 4057.86 100.116 1 -4 1 1 2389.97 59.2425 -2 4 1 0 2389.97 59.2425 1 -5 1 1 1472.61 41.8682 -2 5 1 0 1472.61 41.8682 1 6 1 0 367.517 10.3658 1 -7 1 2 929.415 27.2768 -2 7 1 0 929.415 27.2768 1 -8 1 2 431.577 16.4408 -2 8 1 0 431.577 16.4408 1 1 2 0 1485.83 39.141 1 2 2 0 839.113 18.5822 1 3 2 0 1208.92 26.805 1 -4 2 1 253.248 5.63602 -2 4 2 0 253.248 5.63602 1 -5 2 1 5526.58 169.607 -2 5 2 0 5526.58 169.607 1 6 2 0 1.43588 0.71756 1 -7 2 2 684.245 20.3649 -2 7 2 0 684.245 20.3649 1 -8 2 2 4.14191 1.85597 -2 8 2 0 4.14191 1.85597 1 0 3 0 3.12224 0.26518 -2 0 3 0 3.12224 0.26518 1 2 3 0 192.3 4.38196 1 3 3 0 3554.83 78.71 1 -4 3 1 1072.17 23.9123 -2 4 3 0 1072.17 23.9123 1 -5 3 1 2588.39 68.0079 -2 5 3 0 2588.39 68.0079 1 6 3 0 89.098 2.88696 1 -7 3 2 1569.54 49.5486 -2 7 3 0 1569.54 49.5486 1 -8 3 2 236.308 9.58988 -2 8 3 0 236.308 9.58988 1 -3 4 1 257.848 12.5862 -2 3 4 0 257.848 12.5862 1 -4 4 1 4585.25 106.387 -2 4 4 0 4585.25 106.387 1 -5 4 1 90.6467 2.98808 -2 5 4 0 90.6467 2.98808 1 6 4 0 1055.87 24.9872 1 -7 4 2 208.381 8.49205 -2 7 4 0 208.381 8.49205 1 -8 4 2 560.565 24.3206 -2 8 4 0 560.565 24.3206 1 0 5 0 3.34694 0.36278 -2 0 5 0 3.34694 0.36278 1 1 5 0 2336.44 111.46 -2 1 5 0 2336.44 111.46 1 2 5 0 20.6891 0.85643 1 -3 5 1 1279.76 87.2619 -2 3 5 0 1279.76 87.2619 1 -4 5 1 2837.36 69.8194 -2 4 5 0 2837.36 69.8194 1 -5 5 1 1282.03 31.8991 -2 5 5 0 1282.03 31.8991 1 6 5 0 554.064 16.4523 1 -7 5 2 766.299 27.6018 -2 7 5 0 766.299 27.6018 1 -8 5 2 617.45 26.6732 -2 8 5 0 617.45 26.6732 1 0 6 0 306.407 10.8902 -2 0 6 0 306.407 10.8902 1 1 6 0 103.214 7.86875 -2 1 6 0 103.214 7.86875 1 2 6 0 588.052 13.7638 1 -3 6 1 2715.19 95.1534 -2 3 6 0 2715.19 95.1534 1 -4 6 1 173.699 5.12354 -2 4 6 0 173.699 5.12354 1 -5 6 1 1876.57 66.2285 -2 5 6 0 1876.57 66.2285 1 6 6 0 10.6777 1.61171 1 -7 6 2 602.482 26.0353 -2 7 6 0 602.482 26.0353 1 0 7 0 -0.6525 0.9634 -2 0 7 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322.107 14.7826 1 -3 1 20 454.804 24.4321 -2 3 1 19 454.804 24.4321 1 3 2 18 472.549 24.2206 -2 -3 2 19 472.549 24.2206 1 -2 2 19 30.0487 3.43416 1 1 2 19 248.035 11.2955 -2 -1 2 19 248.035 11.2955 1 0 2 19 3.47514 2.21869 -2 0 2 19 3.47514 2.21869 1 -1 2 19 295.894 13.5297 -2 1 2 19 295.894 13.5297 1 2 2 19 5.15965 2.24147 1 3 2 19 164.984 14.9989 1 3 3 18 636.74 26.6432 -2 -3 3 19 636.74 26.6432 1 -2 3 19 9.32914 1.80855 1 1 3 19 1821.34 90.0423 -2 -1 3 19 1821.34 90.0423 1 0 3 19 15.8269 2.75919 -2 0 3 19 15.8269 2.75919 1 -1 3 19 1743.61 70.0257 -2 1 3 19 1743.61 70.0257 1 2 3 19 260.003 12.4438 1 3 4 18 56.8364 9.33824 -2 -3 4 19 56.8364 9.33824 1 -2 4 19 1332.99 54.3633 1 1 4 19 6.00223 5.59394 -2 -1 4 19 6.00223 5.59394 1 0 4 19 2092.97 101.054 -2 0 4 19 2092.97 101.054 1 -1 4 19 4.63253 4.62159 -2 1 4 19 4.63253 4.62159 1 2 4 19 508.245 22.2155 1 -1 5 19 123.118 10.5857 1 0 5 19 74.7879 6.19868 -2 0 5 19 74.7879 6.19868 1 3 0 19 1.2754 6.10413 -2 -3 0 20 1.2754 6.10413 1 -2 0 20 753.532 52.4125 1 1 0 20 -2.4921 5.77296 -2 -1 0 20 -2.4921 5.77296 1 0 0 20 1352.52 93.2495 -2 0 0 20 1352.52 93.2495 1 -1 0 20 10.867 6.40317 -2 1 0 20 10.867 6.40317 1 2 0 20 807.633 56.9635 1 3 1 19 413.991 21.4202 -2 -3 1 20 413.991 21.4202 1 -2 1 20 368.216 18.8704 1 1 1 20 378.924 19.8079 -2 -1 1 20 378.924 19.8079 1 0 1 20 312.915 16.785 -2 0 1 20 312.915 16.785 1 -1 1 20 350.816 18.9757 -2 1 1 20 350.816 18.9757 1 2 1 20 118.602 8.02872 1 -2 2 20 0.65644 1.95292 1 1 2 20 1353.69 65.9143 -2 -1 2 20 1353.69 65.9143 1 0 2 20 2.12407 2.85065 -2 0 2 20 2.12407 2.85065 1 -1 2 20 1337.73 65.416 -2 1 2 20 1337.73 65.416 1 -2 3 20 232.662 12.6882 1 1 3 20 997.089 49.0797 -2 -1 3 20 997.089 49.0797 1 0 3 20 107.213 7.41763 -2 0 3 20 107.213 7.41763 1 -1 3 20 901.249 37.1363 -2 1 3 20 901.249 37.1363 1 loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.5915(11) 2 0.4085(11)