#------------------------------------------------------------------------------ #$Date: 2020-05-06 00:51:28 +0300 (Wed, 06 May 2020) $ #$Revision: 251782 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/83/4038327.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_4038327 loop_ _publ_author_name 'Novikov, Maxim A.' 'Bobrova, Angelina' 'Mezentsev, Igor' 'Medvedev, Michael G.' 'Tomilov, Yury V.' _publ_section_title ; (2-Fluoroallyl)boration of ketones with (2-fluoroallyl)boronates. ; _journal_name_full 'The Journal of organic chemistry' _journal_paper_doi 10.1021/acs.joc.9b03445 _journal_year 2020 _chemical_formula_moiety 'C24 H20 F N O4' _chemical_formula_sum 'C24 H20 F N O4' _chemical_formula_weight 405.41 _chemical_name_systematic '4-fluoro-2,3-diphenylpent-4-en-2-yl 4-nitrobenzoate' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_date 2020-03-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.0732(13) _cell_length_b 11.111(2) _cell_length_c 29.291(6) _cell_measurement_reflns_used 630 _cell_measurement_temperature 120 _cell_measurement_theta_max 20.51 _cell_measurement_theta_min 2.30 _cell_volume 1976.5(7) _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 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1180 _diffrn_reflns_av_unetI/netI 0.1318 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 10861 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.016 _diffrn_reflns_theta_max 25.016 _diffrn_reflns_theta_min 1.960 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.6124 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0819 before and 0.0728 after correction. The Ratio of minimum to maximum transmission is 0.8217. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.362 _exptl_crystal_description needle _exptl_crystal_F_000 848 _exptl_crystal_recrystallization_method 'from cyclohexane' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.208 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.055 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack -1(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 273 _refine_ls_number_reflns 3486 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.979 _refine_ls_R_factor_all 0.1135 _refine_ls_R_factor_gt 0.0554 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1004 _refine_ls_wR_factor_ref 0.1233 _reflns_Friedel_coverage 0.702 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 2165 _reflns_number_total 3486 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL data_a.res in P2(1)2(1)2(1) data.res created by SHELXL-2018/3 at 13:07:41 on 06-Mar-2020 REM Old TITL data in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.185, Rweak 0.036, Alpha 0.002, Orientation as input REM Flack x = -9.990 ( 9.990 ) from Parsons' quotients REM Formula found by SHELXT: C30 CELL 0.71073 6.0732 11.1106 29.291 90 90 90 ZERR 4 0.0013 0.0022 0.0063 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 O UNIT 96 80 4 4 16 L.S. 4 0 0 PLAN 20 SIZE 0.3 0.2 0.2 TEMP -153.15 list 4 fmap 2 53 acta SHEL 50 0.84 TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 0 2 REM REM REM WGHT 0.028400 BASF -1.36923 FVAR 0.64578 F3 3 -0.192310 -0.427100 -0.697867 11.00000 0.02527 0.06320 = 0.02774 0.00950 0.00413 -0.00320 O7 5 -0.397005 -0.676606 -0.635121 11.00000 0.02295 0.02118 = 0.02469 -0.00244 -0.00354 0.00145 O9 5 -0.194008 -0.830844 -0.606714 11.00000 0.02988 0.02855 = 0.03025 -0.00568 -0.01497 0.00809 N16 4 -0.924360 -1.118956 -0.724698 11.00000 0.04204 0.02312 = 0.02675 0.00402 -0.01179 0.01213 O17 5 -1.098108 -1.083553 -0.736208 11.00000 0.03739 0.04791 = 0.05892 -0.00384 -0.01528 -0.00538 C19 1 -0.278743 -0.595135 -0.560929 11.00000 0.01729 0.01310 = 0.02371 0.00008 -0.00441 0.00341 C8 1 -0.345999 -0.794261 -0.629436 11.00000 0.02518 0.02111 = 0.02345 -0.00356 0.00365 0.00262 C24 1 -0.473557 -0.634658 -0.540997 11.00000 0.01689 0.01745 = 0.02737 -0.00173 -0.00234 0.00303 AFIX 43 H24 2 -0.593156 -0.657895 -0.559952 11.00000 -1.20000 AFIX 0 C20 1 -0.108377 -0.559908 -0.532303 11.00000 0.02124 0.01955 = 0.02755 -0.00074 0.00223 0.00046 AFIX 43 H20 2 0.025705 -0.531723 -0.545138 11.00000 -1.20000 AFIX 0 C11 1 -0.684554 -0.831736 -0.678250 11.00000 0.02801 0.02231 = 0.02224 -0.00161 -0.00036 0.00680 AFIX 43 H11 2 -0.712152 -0.747646 -0.679580 11.00000 -1.20000 AFIX 0 C10 1 -0.503174 -0.874582 -0.654354 11.00000 0.02462 0.02246 = 0.01741 -0.00083 -0.00177 0.00020 O18 5 -0.843603 -1.214514 -0.734002 11.00000 0.06330 0.03634 = 0.11001 -0.02115 -0.04751 0.00414 C5 1 -0.260083 -0.583269 -0.612497 11.00000 0.02087 0.02154 = 0.02072 -0.00262 -0.00381 0.00104 C22 1 -0.324014 -0.605616 -0.465880 11.00000 0.02791 0.02156 = 0.02275 0.00098 0.00371 0.00404 AFIX 43 H22 2 -0.339041 -0.609372 -0.433628 11.00000 -1.20000 AFIX 0 C23 1 -0.496399 -0.640762 -0.493960 11.00000 0.02269 0.01381 = 0.02754 -0.00145 -0.00044 0.00314 AFIX 43 H23 2 -0.630064 -0.669006 -0.480958 11.00000 -1.20000 AFIX 0 C21 1 -0.131117 -0.565275 -0.485176 11.00000 0.01990 0.02090 = 0.02579 -0.00346 -0.00584 -0.00062 AFIX 43 H21 2 -0.012632 -0.540917 -0.466122 11.00000 -1.20000 AFIX 0 C25 1 -0.304478 -0.354061 -0.601911 11.00000 0.02454 0.02351 = 0.02013 0.00100 -0.00015 -0.00049 C2 1 -0.395372 -0.447185 -0.678504 11.00000 0.02305 0.02680 = 0.02959 0.00148 0.00470 -0.00105 C12 1 -0.825455 -0.911077 -0.700163 11.00000 0.02239 0.02964 = 0.02646 -0.00352 -0.00603 0.00793 AFIX 43 H12 2 -0.952254 -0.882684 -0.715807 11.00000 -1.20000 AFIX 0 C14 1 -0.594509 -1.078114 -0.676132 11.00000 0.03456 0.02073 = 0.03440 0.00312 -0.00539 -0.00084 AFIX 43 H14 2 -0.562404 -1.161791 -0.676517 11.00000 -1.20000 AFIX 0 C15 1 -0.460588 -0.997029 -0.652966 11.00000 0.02841 0.02352 = 0.03145 0.00264 -0.00831 0.00493 AFIX 43 H15 2 -0.338331 -1.025966 -0.635970 11.00000 -1.20000 AFIX 0 C30 1 -0.431400 -0.312167 -0.565703 11.00000 0.03045 0.01944 = 0.02709 0.00435 0.00526 -0.00340 AFIX 43 H30 2 -0.564727 -0.352412 -0.558309 11.00000 -1.20000 AFIX 0 C4 1 -0.382648 -0.465547 -0.627572 11.00000 0.01948 0.02433 = 0.02069 0.00266 0.00163 0.00152 AFIX 13 H4 2 -0.538648 -0.477374 -0.617611 11.00000 -1.20000 AFIX 0 C13 1 -0.777077 -1.031923 -0.698687 11.00000 0.02563 0.02410 = 0.01854 -0.00025 -0.00611 -0.00235 C6 1 -0.024860 -0.591994 -0.630304 11.00000 0.02312 0.03229 = 0.02485 0.00048 0.00223 0.00205 AFIX 137 H6A 2 0.050443 -0.659351 -0.615376 11.00000 -1.50000 H6B 2 0.053617 -0.516971 -0.623612 11.00000 -1.50000 H6C 2 -0.027369 -0.605274 -0.663376 11.00000 -1.50000 AFIX 0 C26 1 -0.111055 -0.292110 -0.612802 11.00000 0.02561 0.02728 = 0.02843 0.00455 0.00311 -0.00100 AFIX 43 H26 2 -0.023887 -0.317422 -0.637963 11.00000 -1.20000 AFIX 0 C1 1 -0.568274 -0.442332 -0.704689 11.00000 0.02822 0.03646 = 0.02409 0.00174 0.00153 -0.00139 AFIX 93 H1A 2 -0.552263 -0.425272 -0.736296 11.00000 -1.20000 H1B 2 -0.710493 -0.455850 -0.692195 11.00000 -1.20000 AFIX 0 C27 1 -0.045567 -0.192623 -0.586617 11.00000 0.02676 0.02611 = 0.04547 0.00763 -0.00337 -0.00629 AFIX 43 H27 2 0.087517 -0.151729 -0.593679 11.00000 -1.20000 AFIX 0 C29 1 -0.367995 -0.213398 -0.540259 11.00000 0.05266 0.02375 = 0.02595 0.00069 0.00611 -0.00026 AFIX 43 H29 2 -0.457056 -0.186125 -0.515684 11.00000 -1.20000 AFIX 0 C28 1 -0.173280 -0.154287 -0.550846 11.00000 0.04431 0.02496 = 0.03173 0.00307 -0.01227 -0.00585 AFIX 43 H28 2 -0.128199 -0.086884 -0.533214 11.00000 -1.20000 AFIX 0 HKLF 4 REM data_a.res in P2(1)2(1)2(1) REM wR2 = 0.1233, GooF = S = 0.979, Restrained GooF = 0.979 for all data REM R1 = 0.0554 for 2165 Fo > 4sig(Fo) and 0.1135 for all 3486 data REM 273 parameters refined using 0 restraints END WGHT 0.0284 0.0000 REM Highest difference peak 0.208, deepest hole -0.253, 1-sigma level 0.055 Q1 1 0.1388 -0.2637 -0.5605 11.00000 0.05 0.21 Q2 1 -0.4023 -1.0452 -0.5824 11.00000 0.05 0.20 Q3 1 -0.4782 -0.4939 -0.6210 11.00000 0.05 0.20 Q4 1 -1.0220 -1.1710 -0.7187 11.00000 0.05 0.20 Q5 1 -0.0192 -0.8194 -0.6201 11.00000 0.05 0.18 Q6 1 0.1550 -0.5570 -0.5803 11.00000 0.05 0.18 Q7 1 -0.2582 -0.5831 -0.5814 11.00000 0.05 0.18 Q8 1 -0.6321 -0.3540 -0.7213 11.00000 0.05 0.18 Q9 1 0.0584 -0.5592 -0.4204 11.00000 0.05 0.18 Q10 1 -0.4418 -0.1969 -0.4802 11.00000 0.05 0.17 Q11 1 -0.3540 -0.2934 -0.6805 11.00000 0.05 0.17 Q12 1 -0.1239 -1.0161 -0.6586 11.00000 0.05 0.17 Q13 1 -0.6055 -1.2000 -0.7209 11.00000 0.05 0.17 Q14 1 -0.2845 -0.5219 -0.6209 11.00000 0.05 0.17 Q15 1 0.2979 -0.0821 -0.5823 11.00000 0.05 0.16 Q16 1 -0.3642 -0.1998 -0.5966 11.00000 0.05 0.16 Q17 1 -0.7751 -0.9059 -0.6679 11.00000 0.05 0.16 Q18 1 -0.0508 -0.1785 -0.6393 11.00000 0.05 0.16 Q19 1 -0.4328 -0.5757 -0.4808 11.00000 0.05 0.16 Q20 1 -0.7002 -0.6140 -0.4431 11.00000 0.05 0.16 REM The information below was added by Olex2. REM REM R1 = 0.0554 for 2165 Fo > 4sig(Fo) and 0.1135 for all 11935 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.21, deepest hole -0.25 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1135 REM R1_gt = 0.0554 REM wR_ref = 0.1233 REM GOOF = 0.979 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 11935 REM Reflections_gt = 2165 REM Parameters = n/a REM Hole = -0.25 REM Peak = 0.21 REM Flack = n/a ; _cod_data_source_file jo9b03445_si_003.cif _cod_data_source_block data _cod_database_code 4038327 _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 0.980 _shelx_estimated_absorpt_t_min 0.971 _olex2_refinement_description ; 1. Twinned data refinement Scales: 2(2) -1(2) 2. 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 3.a Ternary CH refined with riding coordinates: C4(H4) 3.b Aromatic/amide H refined with riding coordinates: C24(H24), C20(H20), C11(H11), C22(H22), C23(H23), C21(H21), C12(H12), C14(H14), C15(H15), C30(H30), C26(H26), C27(H27), C29(H29), C28(H28) 3.c X=CH2 refined with riding coordinates: C1(H1A,H1B) 3.d Idealised Me refined as rotating group: C6(H6A,H6B,H6C) ; _olex2_submission_original_sample_id n2203b _olex2_submission_special_instructions 'No special instructions were received' 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' 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 F3 F -0.1923(5) -0.4271(3) -0.69787(10) 0.0387(9) Uani 1 1 d . . . . . O7 O -0.3970(6) -0.6766(3) -0.63512(11) 0.0229(9) Uani 1 1 d . . . . . O9 O -0.1940(6) -0.8308(3) -0.60671(12) 0.0296(10) Uani 1 1 d . . . . . N16 N -0.9244(9) -1.1190(4) -0.72470(15) 0.0306(13) Uani 1 1 d . . . . . O17 O -1.0981(8) -1.0836(4) -0.73621(15) 0.0481(12) Uani 1 1 d . . . . . C19 C -0.2787(9) -0.5951(4) -0.56093(18) 0.0180(12) Uani 1 1 d . . . . . C8 C -0.3460(9) -0.7943(5) -0.62944(18) 0.0232(13) Uani 1 1 d . . . . . C24 C -0.4736(9) -0.6347(4) -0.54100(17) 0.0206(13) Uani 1 1 d . . . . . H24 H -0.593156 -0.657895 -0.559952 0.025 Uiso 1 1 calc R . . . . C20 C -0.1084(9) -0.5599(5) -0.53230(17) 0.0228(13) Uani 1 1 d . . . . . H20 H 0.025705 -0.531723 -0.545138 0.027 Uiso 1 1 calc R . . . . C11 C -0.6846(9) -0.8317(5) -0.67825(18) 0.0242(13) Uani 1 1 d . . . . . H11 H -0.712152 -0.747646 -0.679580 0.029 Uiso 1 1 calc R . . . . C10 C -0.5032(9) -0.8746(5) -0.65435(17) 0.0215(13) Uani 1 1 d . . . . . O18 O -0.8436(8) -1.2145(4) -0.73400(19) 0.0699(17) Uani 1 1 d . . . . . C5 C -0.2601(8) -0.5833(5) -0.61250(17) 0.0210(13) Uani 1 1 d . . . . . C22 C -0.3240(9) -0.6056(4) -0.46588(18) 0.0241(14) Uani 1 1 d . . . . . H22 H -0.339041 -0.609372 -0.433628 0.029 Uiso 1 1 calc R . . . . C23 C -0.4964(9) -0.6408(4) -0.49396(17) 0.0213(13) Uani 1 1 d . . . . . H23 H -0.630064 -0.669006 -0.480958 0.026 Uiso 1 1 calc R . . . . C21 C -0.1311(9) -0.5653(5) -0.48518(18) 0.0222(12) Uani 1 1 d . . . . . H21 H -0.012632 -0.540917 -0.466122 0.027 Uiso 1 1 calc R . . . . C25 C -0.3045(9) -0.3541(5) -0.60191(18) 0.0227(13) Uani 1 1 d . . . . . C2 C -0.3954(10) -0.4472(5) -0.67850(18) 0.0265(14) Uani 1 1 d . . . . . C12 C -0.8255(9) -0.9111(5) -0.70016(18) 0.0262(14) Uani 1 1 d . . . . . H12 H -0.952254 -0.882684 -0.715807 0.031 Uiso 1 1 calc R . . . . C14 C -0.5945(9) -1.0781(5) -0.67613(18) 0.0299(14) Uani 1 1 d . . . . . H14 H -0.562404 -1.161791 -0.676517 0.036 Uiso 1 1 calc R . . . . C15 C -0.4606(10) -0.9970(5) -0.65297(18) 0.0278(14) Uani 1 1 d . . . . . H15 H -0.338331 -1.025966 -0.635970 0.033 Uiso 1 1 calc R . . . . C30 C -0.4314(9) -0.3122(5) -0.56570(17) 0.0257(14) Uani 1 1 d . . . . . H30 H -0.564727 -0.352412 -0.558309 0.031 Uiso 1 1 calc R . . . . C4 C -0.3826(9) -0.4655(4) -0.62757(16) 0.0215(13) Uani 1 1 d . . . . . H4 H -0.538648 -0.477374 -0.617611 0.026 Uiso 1 1 calc R . . . . C13 C -0.7771(9) -1.0319(5) -0.69869(18) 0.0228(13) Uani 1 1 d . . . . . C6 C -0.0249(9) -0.5920(5) -0.63030(18) 0.0268(14) Uani 1 1 d . . . . . H6A H 0.050443 -0.659351 -0.615376 0.040 Uiso 1 1 calc GR . . . . H6B H 0.053617 -0.516971 -0.623612 0.040 Uiso 1 1 calc GR . . . . H6C H -0.027369 -0.605274 -0.663376 0.040 Uiso 1 1 calc GR . . . . C26 C -0.1111(9) -0.2921(5) -0.61280(18) 0.0271(14) Uani 1 1 d . . . . . H26 H -0.023887 -0.317422 -0.637963 0.033 Uiso 1 1 calc R . . . . C1 C -0.5683(9) -0.4423(5) -0.70469(18) 0.0296(14) Uani 1 1 d . . . . . H1A H -0.552263 -0.425272 -0.736296 0.036 Uiso 1 1 calc R . . . . H1B H -0.710493 -0.455850 -0.692195 0.036 Uiso 1 1 calc R . . . . C27 C -0.0456(10) -0.1926(5) -0.5866(2) 0.0328(15) Uani 1 1 d . . . . . H27 H 0.087517 -0.151729 -0.593679 0.039 Uiso 1 1 calc R . . . . C29 C -0.3680(11) -0.2134(5) -0.54026(19) 0.0341(16) Uani 1 1 d . . . . . H29 H -0.457056 -0.186125 -0.515684 0.041 Uiso 1 1 calc R . . . . C28 C -0.1733(10) -0.1543(5) -0.5508(2) 0.0337(16) Uani 1 1 d . . . . . H28 H -0.128199 -0.086884 -0.533214 0.040 Uiso 1 1 calc R . . . . 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 F3 0.0253(19) 0.063(2) 0.0277(18) 0.0095(18) 0.0041(16) -0.0032(19) O7 0.023(2) 0.021(2) 0.025(2) -0.0024(17) -0.0035(17) 0.0015(18) O9 0.030(2) 0.029(2) 0.030(2) -0.0057(18) -0.0150(19) 0.008(2) N16 0.042(4) 0.023(3) 0.027(3) 0.004(2) -0.012(3) 0.012(3) O17 0.037(3) 0.048(3) 0.059(3) -0.004(3) -0.015(3) -0.005(3) C19 0.017(3) 0.013(3) 0.024(3) 0.000(2) -0.004(3) 0.003(2) C8 0.025(3) 0.021(3) 0.023(3) -0.004(3) 0.004(3) 0.003(3) C24 0.017(3) 0.017(3) 0.027(3) -0.002(2) -0.002(3) 0.003(3) C20 0.021(3) 0.020(3) 0.028(3) -0.001(3) 0.002(3) 0.000(3) C11 0.028(3) 0.022(3) 0.022(3) -0.002(3) 0.000(3) 0.007(3) C10 0.025(3) 0.022(3) 0.017(3) -0.001(2) -0.002(3) 0.000(3) O18 0.063(4) 0.036(3) 0.110(4) -0.021(3) -0.048(3) 0.004(3) C5 0.021(3) 0.022(3) 0.021(3) -0.003(3) -0.004(2) 0.001(3) C22 0.028(3) 0.022(3) 0.023(3) 0.001(2) 0.004(3) 0.004(3) C23 0.023(3) 0.014(3) 0.028(3) -0.001(2) 0.000(3) 0.003(3) C21 0.020(3) 0.021(3) 0.026(3) -0.003(3) -0.006(3) -0.001(3) C25 0.025(3) 0.024(3) 0.020(3) 0.001(2) 0.000(3) 0.000(3) C2 0.023(3) 0.027(3) 0.030(3) 0.001(3) 0.005(3) -0.001(3) C12 0.022(3) 0.030(3) 0.026(3) -0.004(3) -0.006(3) 0.008(3) C14 0.035(3) 0.021(3) 0.034(3) 0.003(3) -0.005(3) -0.001(3) C15 0.028(3) 0.024(3) 0.031(3) 0.003(3) -0.008(3) 0.005(3) C30 0.030(4) 0.019(3) 0.027(3) 0.004(3) 0.005(3) -0.003(3) C4 0.019(3) 0.024(3) 0.021(3) 0.003(2) 0.002(3) 0.002(3) C13 0.026(3) 0.024(3) 0.019(3) 0.000(3) -0.006(3) -0.002(3) C6 0.023(3) 0.032(4) 0.025(3) 0.000(3) 0.002(3) 0.002(3) C26 0.026(3) 0.027(3) 0.028(3) 0.005(3) 0.003(3) -0.001(3) C1 0.028(3) 0.036(4) 0.024(3) 0.002(3) 0.002(3) -0.001(3) C27 0.027(3) 0.026(4) 0.045(4) 0.008(3) -0.003(3) -0.006(3) C29 0.053(4) 0.024(3) 0.026(3) 0.001(3) 0.006(3) 0.000(3) C28 0.044(4) 0.025(3) 0.032(4) 0.003(3) -0.012(3) -0.006(3) 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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C8 O7 C5 119.4(4) . . ? O17 N16 O18 126.7(6) . . ? O17 N16 C13 117.3(5) . . ? O18 N16 C13 115.8(5) . . ? C24 C19 C5 120.5(5) . . ? C20 C19 C24 118.0(5) . . ? C20 C19 C5 121.3(5) . . ? O7 C8 C10 111.7(5) . . ? O9 C8 O7 124.6(5) . . ? O9 C8 C10 123.7(5) . . ? C23 C24 C19 121.2(5) . . ? C19 C20 C21 120.9(5) . . ? C12 C11 C10 120.3(5) . . ? C11 C10 C8 123.2(5) . . ? C15 C10 C8 116.9(5) . . ? C15 C10 C11 120.0(5) . . ? O7 C5 C19 109.9(4) . . ? O7 C5 C4 101.0(4) . . ? O7 C5 C6 109.1(4) . . ? C19 C5 C4 108.5(4) . . ? C19 C5 C6 113.9(4) . . ? C6 C5 C4 113.7(5) . . ? C21 C22 C23 119.4(5) . . ? C24 C23 C22 120.0(5) . . ? C22 C21 C20 120.5(5) . . ? C30 C25 C4 118.4(5) . . ? C30 C25 C26 118.3(5) . . ? C26 C25 C4 123.3(5) . . ? F3 C2 C4 112.6(5) . . ? C1 C2 F3 118.3(5) . . ? C1 C2 C4 129.1(5) . . ? C13 C12 C11 118.3(5) . . ? C13 C14 C15 117.4(5) . . ? C10 C15 C14 120.8(5) . . ? C29 C30 C25 121.5(5) . . ? C25 C4 C5 113.0(4) . . ? C2 C4 C5 114.6(4) . . ? C2 C4 C25 113.2(4) . . ? C12 C13 N16 118.6(5) . . ? C12 C13 C14 123.1(5) . . ? C14 C13 N16 118.2(5) . . ? C25 C26 C27 120.1(5) . . ? C28 C27 C26 120.1(6) . . ? C30 C29 C28 119.5(6) . . ? C27 C28 C29 120.4(6) . . ? 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 F3 C2 1.376(6) . ? O7 C8 1.354(6) . ? O7 C5 1.485(6) . ? O9 C8 1.208(6) . ? N16 O17 1.176(6) . ? N16 O18 1.201(6) . ? N16 C13 1.522(7) . ? C19 C24 1.391(7) . ? C19 C20 1.388(7) . ? C19 C5 1.520(7) . ? C8 C10 1.497(7) . ? C24 C23 1.386(7) . ? C20 C21 1.389(7) . ? C11 C10 1.389(7) . ? C11 C12 1.386(7) . ? C10 C15 1.385(7) . ? C5 C4 1.568(7) . ? C5 C6 1.524(7) . ? C22 C23 1.387(7) . ? C22 C21 1.376(7) . ? C25 C30 1.391(7) . ? C25 C4 1.525(7) . ? C25 C26 1.398(8) . ? C2 C4 1.508(7) . ? C2 C1 1.301(7) . ? C12 C13 1.375(7) . ? C14 C15 1.391(7) . ? C14 C13 1.389(7) . ? C30 C29 1.381(7) . ? C26 C27 1.403(8) . ? C27 C28 1.371(8) . ? C29 C28 1.388(8) . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 1 0 0 2.6 5.3 1 0 0 -3.9 5.9 2 0 0 153.88 19.9 2 0 0 194.78 20.6 3 0 0 3.5 12.6 3 0 0 -15.1 9 4 0 0 430.36 40.7 4 0 0 331.37 38 5 0 0 -1.1 15.8 5 0 0 -16.8 13 6 0 0 -3.7 18 6 0 0 3 16.6 7 0 0 -33 15.5 7 0 0 -6.8 22.1 0 1 0 -1.8 2 0 -1 0 1.5 2.6 0 -1 0 -1.7 1.8 1 1 0 9329.07 599.24 1 1 0 9460.35 597.34 1 -1 0 9860.71 599.54 1 -1 0 9999 598.14 2 -1 0 45.3 11.1 2 1 0 27.9 9.8 2 1 0 30.7 11 2 -1 0 51.59 13.7 3 -1 0 6.6 10.7 3 1 0 8.9 10.5 3 1 0 17.6 12.9 3 -1 0 15 14.9 4 -1 0 96.99 21.2 4 1 0 70.09 18 4 1 0 105.09 24.2 4 -1 0 105.89 23.4 5 1 0 -2.5 17.9 5 -1 0 10.2 18.1 5 -1 0 13.5 16.6 5 1 0 -9.6 13.2 6 1 0 19.7 22.7 6 -1 0 11.2 18.8 6 1 0 12.7 16.1 6 -1 0 -4.1 15.2 7 -1 0 7.4 20.4 7 1 0 75.49 32.2 7 -1 0 -11 18.7 0 -2 0 639.14 46.7 0 2 0 693.13 44.4 1 -2 0 1602.24 107.19 1 2 0 1610.94 102.39 1 2 0 1599.04 104.49 2 2 0 15.8 7.6 2 -2 0 9 8.9 2 -2 0 -9.4 16.5 2 2 0 23.1 13.3 3 2 0 185.78 27.7 3 2 0 181.18 20.4 3 -2 0 185.78 28.3 3 -2 0 80.69 18.1 4 2 0 73.19 20.6 4 -2 0 45.9 21.5 4 2 0 82.09 16.9 4 -2 0 31.4 15 5 2 0 264.07 32.2 5 -2 0 203.48 36.2 5 -2 0 277.87 38.4 5 2 0 250.57 42.6 6 -2 0 91.19 29 6 -2 0 122.89 28.4 6 2 0 68.69 27.8 6 2 0 114.39 24.5 7 -2 0 24.7 22.4 7 2 0 31.8 28 7 -2 0 -11.3 19.4 0 -3 0 -1.6 10.2 0 3 0 6.5 6.4 1 -3 0 2 13.3 1 3 0 -10 6.9 -1 3 0 0.6 5.5 1 3 0 1.2 8.6 2 3 0 483.85 35.3 2 3 0 422.66 40.8 2 -3 0 475.55 47.3 3 -3 0 350.36 32.9 3 3 0 399.06 30.8 3 3 0 331.37 38.9 3 -3 0 308.57 42.3 4 3 0 256.47 37.6 4 -3 0 315.77 42.5 4 3 0 311.37 29.1 4 -3 0 323.47 35.7 5 -3 0 112.89 24.5 5 -3 0 73.19 28.8 5 3 0 128.49 31.5 5 3 0 116.79 20.9 6 -3 0 186.48 34.3 6 -3 0 186.08 38.4 6 3 0 210.58 44.7 6 3 0 221.18 43.2 7 3 0 -9.2 23.4 7 -3 0 0.2 21 7 -3 0 -30.6 19.8 0 -4 0 4907.71 310.07 0 4 0 4880.11 305.77 1 4 0 1440.06 93.19 -1 4 0 1383.16 88.09 -1 -4 0 1364.86 92.09 1 -4 0 1289.97 96.09 2 4 0 10.2 8.1 2 -4 0 22.5 22.1 2 4 0 5.5 13.1 3 4 0 188.58 29.2 3 4 0 203.88 22.9 3 -4 0 247.08 37.1 4 -4 0 246.28 42.9 4 4 0 273.77 29 4 4 0 297.67 42.1 5 -4 0 774.02 75.69 5 4 0 779.52 58.69 5 4 0 667.53 76.59 6 -4 0 10.9 24.1 6 4 0 106.69 34.1 7 4 0 22.7 25.7 7 -4 0 30.1 28.5 0 -5 0 -11 13.3 0 5 0 11.3 8.9 -1 5 0 1352.36 80.49 1 -5 0 1357.36 92.99 1 5 0 1171.38 85.19 -1 -5 0 1041.7 84.99 2 5 0 15 13.8 2 -5 0 38 24.6 -2 5 0 19.6 9.1 3 -5 0 18.8 26.7 3 5 0 98.99 23 3 5 0 75.09 13.9 4 5 0 104.59 28.5 4 -5 0 137.49 35.5 4 5 0 100.99 17.8 5 5 0 52.29 27.7 5 5 0 27.3 13.7 5 -5 0 24.6 27.2 6 -5 0 179.98 44.1 6 5 0 253.47 46.2 0 -6 0 -4 18.1 0 6 0 43.8 11.3 -1 -6 0 397.36 39.7 -1 6 0 414.36 32 1 -6 0 439.06 46.9 1 6 0 422.86 37.5 2 -6 0 198.48 35 -2 -6 0 159.48 22.5 2 6 0 135.79 23.8 -2 6 0 170.98 17.8 3 6 0 11.7 17.8 3 6 0 27.1 11.8 -3 6 0 16.1 9.9 3 -6 0 27.6 24.7 4 -6 0 4.4 28.4 4 6 0 57.79 22 4 6 0 62.49 15.9 5 -6 0 -49.5 27.6 5 6 0 -5.8 19.8 6 6 0 64.49 32.3 6 -6 0 44.4 37.1 0 7 0 -6.6 8.2 0 -7 0 24 19.6 -1 7 0 500.25 39 1 -7 0 580.14 58.79 1 7 0 593.24 46.2 -1 -7 0 514.55 48.3 2 -7 0 203.08 40.2 -2 7 0 235.98 22.8 2 7 0 269.17 34.2 -2 -7 0 260.27 31.1 -3 -7 0 15.9 12.1 -3 7 0 1.9 10.6 3 7 0 -0.1 17.7 3 -7 0 15.5 30.8 -4 -7 0 339.67 34.3 4 7 0 292.27 46.5 4 -7 0 361.96 55.79 -4 7 0 373.96 34.9 5 -7 0 -42.9 25.7 5 7 0 50.89 28.1 6 -7 0 -24.7 34.8 6 7 0 13.6 24.4 0 8 0 1141.49 76.79 0 -8 0 1011.3 84.59 1 8 0 -5.7 10.2 1 -8 0 -7.4 20.7 -1 -8 0 -14.4 14.6 -1 8 0 -6.6 7.6 -2 8 0 77.69 13.1 2 -8 0 110.39 36.5 2 8 0 123.19 25.6 -2 -8 0 125.09 25 -3 -8 0 444.66 43.9 3 -8 0 481.55 62.99 3 8 0 459.65 55.09 4 -8 0 575.74 78.59 4 8 0 701.63 67.49 5 8 0 -15.7 24.2 5 -8 0 47.9 36.5 6 -8 0 169.48 53.09 6 8 0 173.78 47.4 0 -9 0 -4.4 23.4 0 9 0 4.6 10.8 1 9 0 -14.4 11.6 -1 -9 0 7.3 20 -1 9 0 -7 7.9 1 -9 0 -75.49 22.3 2 -9 0 185.18 49.2 2 9 0 323.17 41.1 -2 -9 0 327.37 40.1 -3 -9 0 95.29 23.6 3 -9 0 75.79 36.9 3 9 0 74.89 26.4 4 -9 0 77.59 38.2 4 9 0 36 25.4 5 -9 0 56.49 40.9 5 9 0 14.9 26.9 0 10 0 44.7 15 0 -10 0 65.79 31 1 -10 0 12.9 28 1 10 0 9.5 14.2 -1 -10 0 -33.1 19.9 2 -10 0 48.6 34.4 2 10 0 -6.5 16.6 -2 -10 0 46.8 22.1 3 -10 0 85.49 39.3 3 10 0 32 23.9 -3 -10 0 122.59 26.7 4 10 0 16.2 23.1 4 -10 0 -44.3 35.6 5 10 0 43 29.6 5 -10 0 -22.9 36.3 0 -11 0 -21.5 27.1 1 -11 0 3.1 33.3 -1 -11 0 15 25.1 1 11 0 30.2 16.2 2 -11 0 -0.7 31.3 2 11 0 44.1 20.4 -2 -11 0 -11.2 19.1 3 11 0 67.79 26.2 3 -11 0 50.69 37.8 4 11 0 41.1 27.2 4 -11 0 25.2 40.4 0 -12 0 -1.6 26.3 -1 -12 0 34.9 26.6 1 -12 0 9.2 35.3 2 12 0 103.99 28 2 -12 0 104.19 41.7 -2 -12 0 89.39 29 3 -12 0 265.47 58.59 3 12 0 297.47 47.6 0 -13 0 53.39 32.3 1 -13 0 -7.7 32.2 -1 -13 0 -12.5 27.3 2 -13 0 39.5 42.6 -2 -13 0 48 29.2 0 0 -1 0.3 0.2 0 0 1 0.7 0.3 0 0 -1 -0.1 0.2 0 0 1 -0.1 0.2 1 0 1 40.8 8.8 1 0 1 51.99 8.8 1 0 -1 45.2 7.9 1 0 -1 65.79 9 2 0 -1 75.89 13.3 2 0 1 79.79 14.6 2 0 1 89.39 15 2 0 -1 29.4 10.9 3 0 -1 487.05 39.9 3 0 1 403.16 39 3 0 -1 394.86 37 3 0 1 392.86 37.2 4 0 1 3.5 13.8 4 0 -1 -7.8 12.9 4 0 1 7.5 12.6 4 0 -1 -3.3 12.6 5 0 -1 152.98 26.4 5 0 1 133.49 25.9 5 0 1 115.99 28.7 5 0 -1 162.58 30.8 6 0 1 17 18.9 6 0 1 -14.6 14.2 6 0 -1 3.9 17.1 6 0 -1 27.7 21.9 7 0 -1 3 21.9 7 0 1 20.6 21.6 7 0 1 -5.3 17.8 7 0 -1 -11.8 16.9 0 -1 -1 428.96 32.5 0 1 -1 501.55 31.7 0 1 1 495.15 30.9 0 -1 1 498.25 31.8 1 -1 1 226.78 21.6 1 -1 1 162.78 15.4 1 1 -1 153.38 12 1 1 -1 134.99 15.6 1 1 1 135.89 13.9 1 -1 -1 147.69 14.5 -1 -1 1 142.69 12.1 1 1 1 163.98 16.4 2 -1 1 26.8 10.8 2 1 -1 48.4 9.8 2 1 -1 19.2 10.6 2 -1 1 43.7 14.6 2 -1 -1 61.89 15.2 2 -1 -1 28 9.8 2 1 1 30.5 10.9 2 1 1 43.3 11 3 1 -1 249.28 29.5 3 -1 1 177.18 24.8 3 -1 1 225.28 28.7 3 1 -1 190.18 22.4 3 -1 -1 150.08 24.1 3 1 1 170.98 24.9 3 1 1 259.07 26.9 3 -1 -1 179.48 25.4 4 1 -1 221.58 31.7 4 -1 1 172.78 27.6 4 1 -1 203.98 26.1 4 -1 1 169.78 28.6 4 1 1 187.78 26.9 4 1 1 171.98 28.3 4 -1 -1 189.88 28.9 4 -1 -1 234.38 31 5 1 -1 72.59 20.5 5 -1 1 87.49 23.8 5 1 -1 87.79 25.3 5 -1 1 70.49 22.5 5 1 1 50.59 23.6 5 -1 -1 86.09 24 5 -1 -1 92.59 24.8 5 1 1 68.99 19.9 6 1 -1 270.17 46.2 6 -1 1 206.18 35.9 6 1 -1 182.88 32.2 6 -1 1 184.98 36.4 6 -1 -1 239.38 36.9 6 -1 -1 206.98 37.2 6 1 1 337.07 48.8 6 1 1 206.48 34.2 7 1 -1 43.3 26.8 7 -1 1 33.8 25.8 7 -1 1 43.5 25.4 7 1 1 50.19 26.7 7 -1 -1 51.29 25.3 7 -1 -1 86.39 30 0 2 -1 4.1 5.3 0 -2 1 -6.5 6.3 0 -2 -1 -1.5 4.7 0 2 1 -5.4 3.6 0 -2 -1 -4 6.1 1 -2 1 1026.9 78.19 1 2 -1 1123.49 70.89 1 2 -1 1085.69 74.09 1 2 1 1098.19 73.59 1 2 1 1201.58 72.89 1 -2 -1 1133.69 70.59 1 -2 -1 980.7 76.69 2 -2 1 770.02 59.59 2 -2 1 784.52 54.69 2 2 -1 782.52 58.99 2 2 -1 734.33 51.49 2 -2 -1 796.82 54.09 2 2 1 768.52 53.29 2 -2 -1 719.03 58.89 2 2 1 775.12 57.29 3 -2 1 133.49 25.8 3 2 -1 138.19 17.9 3 2 -1 130.99 23.2 3 -2 1 166.68 22.8 3 -2 -1 143.79 26.2 3 -2 -1 91.39 18 3 2 1 135.49 24 3 2 1 123.49 18.6 4 -2 1 20.3 14.1 4 2 -1 38.2 12.8 4 2 -1 31.8 18.4 4 -2 1 29.9 20.7 4 2 1 33.1 13.9 4 -2 -1 46.5 15.2 4 2 1 63.39 20.5 4 -2 -1 30.6 19.4 5 2 -1 73.29 19 5 -2 1 98.09 24.5 5 2 -1 68.09 23.8 5 -2 1 69.39 24.8 5 2 1 54.89 25.1 5 -2 -1 56.29 20 5 2 1 70.19 19.4 5 -2 -1 48.2 23.3 6 2 -1 284.67 35.2 6 2 -1 251.67 44.1 6 -2 1 193.08 37.5 6 -2 1 230.08 39.5 6 -2 -1 183.68 36.2 6 2 1 244.08 34.4 6 2 1 267.47 44.9 6 -2 -1 285.37 43.1 7 2 -1 19.8 25.7 7 -2 1 -15.2 19.4 7 -2 1 -0.4 20.4 7 2 1 -11.2 19.4 7 -2 -1 31.5 22.9 7 -2 -1 -15.8 20.9 0 -3 -1 3700.53 236.38 0 -3 1 3661.63 235.58 0 3 1 3724.23 232.28 0 3 -1 3803.32 233.48 1 3 -1 2412.56 159.78 1 -3 1 2441.56 161.98 -1 3 1 2418.86 154.88 -1 -3 1 2636.84 157.68 -1 3 -1 2502.75 156.48 1 3 1 2570.84 159.58 1 3 1 2480.15 158.58 1 -3 -1 2366.36 161.38 2 -3 1 195.68 28.8 2 3 -1 150.48 23 2 3 -1 177.78 17.6 2 -3 -1 182.08 27.9 2 3 1 160.08 22.8 2 -3 -1 206.38 19.2 2 3 1 205.48 21.1 3 -3 1 23.2 21.4 3 -3 1 19 11 3 3 -1 2.3 13.8 3 3 -1 -11.5 6.5 3 -3 -1 20.1 10.1 3 -3 -1 3 19.6 3 3 1 4.6 8.5 3 3 1 -10.4 12.8 4 -3 1 146.09 30.8 4 3 -1 118.19 26.5 4 -3 1 109.59 21.6 4 3 -1 113.09 17.2 4 -3 -1 72.19 17.8 4 3 1 105.69 25.6 4 -3 -1 70.59 24.4 4 3 1 103.09 18.2 5 -3 1 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-1 -1 -34 35.4 28.7 1 -1 -34 82.59 34.7 -1 1 -34 34.7 35.8 -1 -1 34 31.4 23.2 1 1 34 97.89 33 -2 1 34 -15.2 20.3 2 1 -34 -3.4 24.5 2 -1 34 42.6 31.7 -2 -1 -34 -11.7 28.2 -2 1 -34 44.2 36.1 2 -1 -34 29.3 26.1 2 1 34 1.8 22.8 0 2 34 97.79 34.9 0 -2 -34 64.69 34.3 0 2 -34 -4.8 28.2 -1 2 34 17.8 23.5 1 -2 34 22.5 25.4 -1 -2 -34 2.9 29.6 1 2 -34 51.59 36.4 1 2 34 43.4 29.6 1 -2 -34 34.5 26.9 -1 2 -34 15 33.3 -1 -2 34 12.3 21.3 -2 -2 -34 34.2 33.8 -2 2 34 83.09 30.7 2 2 -34 55.69 33.2 2 -2 34 25.4 26.8 -2 2 -34 -2.3 33 2 2 34 50.79 29.2 2 -2 -34 63.19 28.9 0 3 34 16.9 26.2 0 -3 34 4.5 19.9 0 -3 -34 50.39 29.2 0 3 -34 72.89 39 -1 3 34 25.8 28.1 1 3 -34 7.6 28.5 1 -3 34 26.5 27.6 -1 -3 -34 31.8 29.4 1 -3 -34 -25 23.2 -1 3 -34 9.8 34.3 1 3 34 -11.4 22.1 -1 -3 34 45.6 37.7 0 4 34 -1.7 25.6 0 4 -34 -1.5 30.9 0 -4 -34 -48.7 22.1 0 -4 34 -28.3 16.3 1 4 -34 -4.5 32.1 -1 4 34 68.09 34.9 1 -4 34 25.1 27.3 -1 -4 -34 38.8 30.9 -1 4 -34 60.49 38.1 1 4 34 3.7 24.9 1 -4 -34 -10.1 25.2 0 0 -35 18.6 30.1 0 0 35 19 26.4 -1 0 -35 80.19 38.6 1 0 35 99.19 35.2 -1 0 35 41.6 25.7 1 0 -35 61.69 35.1 0 1 35 25.5 24.2 0 1 -35 74.79 37.8 0 -1 -35 7.1 30.5 0 -1 35 -4.6 20.9 -1 -1 -35 4 30.2 -1 1 35 52.59 26 1 -1 35 64.99 30.8 1 1 -35 -0.8 30.9 -1 -1 35 5.1 21.3 1 -1 -35 12.1 29.7 1 1 35 66.59 32.8 -1 1 -35 -22.7 29.2 0 2 35 168.38 41.8 0 -2 -35 61.49 34.5 0 2 -35 -20.1 31.6 0 -2 35 65.69 29.4 1 -2 35 -3.7 22.2 1 2 -35 41.5 36.3 -1 2 35 -18.1 21.4 -1 -2 -35 28 31.7 -1 2 -35 -1.7 29 1 2 35 3.5 28.4 1 -2 -35 -9.1 26.6 -1 -2 35 32.6 22.4 0 -3 -35 -35.4 24.3 0 3 -35 5.4 31.2 0 3 35 1.8 21.6 0 -3 35 11.5 21 0 0 -36 80.19 39.6 0 0 36 60.49 29.9 0 -1 -36 -44 25.7 0 1 -36 -17.9 28.2 loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 2(2) 2 -1(2)