#------------------------------------------------------------------------------ #$Date: 2024-09-28 01:07:17 +0300 (Sat, 28 Sep 2024) $ #$Revision: 294922 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572699.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_1572699 loop_ _publ_author_name 'O’Hearn, Daniel J.' 'Sensharma, Debobroto' 'Raza, Asif' 'Bezrukov, Andrey A.' 'Vandichel, Matthias' 'Mukherjee, Soumya' 'Zaworotko, Michael' _publ_section_title ; Crystal engineering of a new platform of hybrid ultramicroporous materials and their C2H2/CO2 separation properties ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03029J _journal_year 2024 _chemical_absolute_configuration Unknown _chemical_formula_moiety 'C14 H18 F6 N4 Si Zn' _chemical_formula_sum 'C14 H18 F6 N4 Si Zn' _chemical_formula_weight 449.78 _space_group_crystal_system orthorhombic _space_group_IT_number 20 _space_group_name_Hall 'C 2c 2' _space_group_name_H-M_alt 'C 2 2 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2022-09-09 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-05-03 deposited with the CCDC. 2024-09-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.704(4) _cell_length_b 13.535(4) _cell_length_c 14.921(3) _cell_measurement_reflns_used 1361 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 51.928 _cell_measurement_theta_min 4.771 _cell_volume 2565.6(12) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.1245 _diffrn_reflns_av_unetI/netI 0.1074 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6541 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_theta_full 59.042 _diffrn_reflns_theta_max 59.042 _diffrn_reflns_theta_min 4.774 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 2.216 _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.5370 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1014 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.7145. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.165 _exptl_crystal_description block _exptl_crystal_F_000 912 _exptl_crystal_size_max 0.055 _exptl_crystal_size_mid 0.036 _exptl_crystal_size_min 0.025 _refine_diff_density_max 1.007 _refine_diff_density_min -0.657 _refine_diff_density_rms 0.115 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.5(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 111 _refine_ls_number_reflns 1805 _refine_ls_number_restraints 41 _refine_ls_restrained_S_all 0.990 _refine_ls_R_factor_all 0.1088 _refine_ls_R_factor_gt 0.0709 _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^)+(0.1129P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1692 _refine_ls_wR_factor_ref 0.1914 _reflns_Friedel_coverage 0.722 _reflns_Friedel_fraction_full 0.955 _reflns_Friedel_fraction_max 0.953 _reflns_number_gt 1210 _reflns_number_total 1805 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03029j2.cif _cod_data_source_block SIFSIX-24-Zn _cod_original_cell_volume 2565.5(12) _cod_database_code 1572699 _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 0.947 _shelx_estimated_absorpt_t_min 0.888 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.53427 0.46573 2. Restrained distances H2-N2 1 with sigma of 0.02 C2-N2 1.46 with sigma of 0.01 H2-H1B = H2-H2B 2.1 with sigma of 0.04 C2-C7 \\sim C2-C4 with sigma of 0.04 3. Rigid body (RIGU) restrains N1, C3, C4, C5, C6, C7 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B) 4.b Aromatic/amide H refined with riding coordinates: C5(H5), C4(H4), C7(H7), C6(H6) 4.c Fitted hexagon refined as free rotating group: C5(C4,C3,C7,C6,N1) ; _shelx_res_file ; TITL DJO_04_005C_0m_d.res in C222(1) djo_04_005c_0m_d_sq.res created by SHELXL-2018/3 at 14:29:10 on 08-Sep-2022 REM Old TITL Integration of DJO_04_005C REM SHELXT solution in C222(1): R1 0.196, Rweak 0.021, Alpha 0.067 REM 0.498 for 8 systematic absences, Orientation as input REM Flack x = 0.411 ( 0.070 ) from 442 Parsons' quotients REM Formula found by SHELXT: C18 F6 N2 Si Zn CELL 1.54184 12.7036 13.5348 14.9206 90 90 90 ZERR 4 0.0038 0.0042 0.0031 0 0 0 LATT -7 SYMM -X,-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM +X,-Y,-Z SFAC C H F N Si Zn UNIT 56 72 24 16 4 4 EQIV $1 -0.5+X,0.5-Y,1-Z EQIV $2 -0.5+X,-0.5+Y,+Z RIGU N1 C3 C4 C5 C6 C7 DANG 2.1 H2 H1b H2 H2b DFIX 1 H2 N2 SADI 0.04 C2 C7 C2 C4 DFIX 1.46 0.01 C2 N2 L.S. 50 0 42 PLAN 20 SIZE 0.055 0.036 0.025 TEMP -173.15 CONF FREE Zn1 H2_$1 FREE Zn1 H2_$2 BOND MORE -1 BOND $H ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.112900 BASF 0.46573 FVAR 0.24924 ZN1 6 0.551896 0.500000 0.500000 10.50000 0.02875 0.02899 = 0.02181 0.00225 0.00000 0.00000 SI1 5 0.500000 0.501085 0.750000 10.50000 0.04749 0.05269 = 0.01947 0.00000 0.00272 0.00000 F1 3 0.545496 0.504105 0.643812 11.00000 0.05114 0.10130 = 0.02761 0.00160 0.01193 -0.03665 F2 3 0.589252 0.588266 0.772777 11.00000 0.09836 0.11074 = 0.02532 -0.03347 0.01682 -0.03155 F3 3 0.414591 0.414363 0.719194 11.00000 0.06066 0.07255 = 0.07499 -0.00824 0.01508 -0.02880 N2 4 0.927277 0.896726 0.503456 11.00000 0.03122 0.02769 = 0.07741 -0.00361 -0.01516 0.00482 H2 2 0.952130 0.915814 0.442620 11.00000 -1.20000 C1 1 0.831300 0.947431 0.502331 11.00000 0.03780 0.04683 = 0.10852 -0.01143 0.02063 -0.00121 AFIX 23 H1A 2 0.792136 0.928386 0.557032 11.00000 -1.20000 H1B 2 0.790417 0.922648 0.450510 11.00000 -1.20000 AFIX 0 C2 1 0.943521 0.795190 0.514089 11.00000 0.04185 0.05608 = 0.16371 -0.01582 -0.01193 -0.02519 AFIX 23 H2A 2 0.970172 0.782814 0.575421 11.00000 -1.20000 H2B 2 0.998557 0.773577 0.471399 11.00000 -1.20000 AFIX 66 C5 1 0.723160 0.628262 0.578368 11.00000 0.05533 0.05646 = 0.05559 -0.02072 -0.00564 -0.01497 AFIX 43 H5 2 0.699226 0.599477 0.632745 11.00000 -1.20000 AFIX 65 C4 1 0.810054 0.690672 0.578737 11.00000 0.06330 0.05354 = 0.10599 -0.01348 -0.01885 -0.02516 AFIX 43 H4 2 0.845509 0.704542 0.633366 11.00000 -1.20000 AFIX 65 C3 1 0.845072 0.732788 0.499174 11.00000 0.05571 0.03870 = 0.12648 -0.01565 0.01406 -0.00673 C7 1 0.793196 0.712495 0.419243 11.00000 0.07599 0.06985 = 0.10847 0.00108 0.02727 -0.03671 AFIX 43 H7 2 0.817130 0.741280 0.364866 11.00000 -1.20000 AFIX 65 C6 1 0.706302 0.650085 0.418873 11.00000 0.07595 0.05356 = 0.05389 0.00514 0.02081 -0.02662 AFIX 43 H6 2 0.670848 0.636216 0.364243 11.00000 -1.20000 AFIX 65 N1 4 0.671283 0.607968 0.498435 11.00000 0.02750 0.02292 = 0.03238 0.01016 -0.00566 0.01051 AFIX 0 HKLF 4 REM DJO_04_005C_0m_d.res in C222(1) REM wR2 = 0.1914, GooF = S = 0.979, Restrained GooF = 0.990 for all data REM R1 = 0.0709 for 1210 Fo > 4sig(Fo) and 0.1088 for all 1805 data REM 111 parameters refined using 41 restraints END WGHT 0.1130 0.0000 REM Highest difference peak 1.007, deepest hole -0.657, 1-sigma level 0.115 Q1 1 0.4961 0.5584 0.5012 11.00000 0.05 1.01 Q2 1 0.6207 0.5606 0.5006 11.00000 0.05 0.95 Q3 1 0.3722 0.4990 0.7336 11.00000 0.05 0.70 Q4 1 1.0261 0.7648 0.4997 11.00000 0.05 0.58 Q5 1 0.9553 0.8670 0.5021 11.00000 0.05 0.57 Q6 1 0.9248 1.0000 0.5000 10.50000 0.05 0.57 Q7 1 0.7395 0.9000 0.5006 11.00000 0.05 0.49 Q8 1 0.9360 0.8084 0.5504 11.00000 0.05 0.49 Q9 1 0.6487 0.6194 0.5024 11.00000 0.05 0.48 Q10 1 0.4438 0.4364 0.7586 11.00000 0.05 0.47 Q11 1 0.5592 0.5641 0.7440 11.00000 0.05 0.46 Q12 1 0.5000 0.6025 0.7500 10.50000 0.05 0.45 Q13 1 0.5000 0.4004 0.7500 10.50000 0.05 0.44 Q14 1 0.8995 0.8353 0.5029 11.00000 0.05 0.43 Q15 1 0.9333 0.8149 0.4558 11.00000 0.05 0.43 Q16 1 0.8509 0.7868 0.4977 11.00000 0.05 0.42 Q17 1 0.7702 0.7365 0.4944 11.00000 0.05 0.37 Q18 1 0.8531 0.7203 0.5378 11.00000 0.05 0.37 Q19 1 0.8484 0.7219 0.4631 11.00000 0.05 0.36 Q20 1 0.6648 0.6597 0.2755 11.00000 0.05 0.36 ; _shelx_res_checksum 49389 _shelx_hkl_file ; -2 0 0 2749.59 146.10 -4 0 0 91.94 19.14 -4 0 0 82.53 9.44 -6 0 0 42.65 10.07 -6 0 0 31.38 6.64 -8 0 0 1382.57 79.48 8 0 0 1480.43 103.94 10 0 0 77.66 36.30 10 0 0 37.95 25.49 -10 0 0 45.26 11.77 12 0 0 -9.72 31.86 12 0 0 -36.12 47.31 -12 0 0 0.38 10.88 1 1 0 4608.39 238.03 1 -1 0 4625.42 241.41 1 1 0 4421.44 237.59 -1 1 0 4847.22 239.56 3 -1 0 146.80 15.84 -3 -1 0 182.14 12.06 -3 1 0 197.12 23.49 -5 -1 0 4.70 4.64 -5 1 0 12.48 5.52 5 -1 0 7.76 12.82 -5 1 0 16.22 15.23 7 1 0 302.03 45.37 -7 1 0 455.75 27.52 -7 -1 0 423.69 27.85 7 -1 0 377.91 45.00 -9 -1 0 248.90 21.98 9 1 0 280.34 49.18 -9 1 0 200.23 22.50 9 1 0 296.35 41.22 9 -1 0 277.02 52.90 11 1 0 -1.25 30.83 -11 1 0 11.13 9.83 -11 -1 0 17.96 12.08 11 -1 0 -29.01 35.38 11 1 0 0.51 24.54 13 -1 0 -8.35 38.46 -13 -1 0 -21.24 7.39 0 2 0 3224.48 180.06 0 -2 0 3773.42 191.53 -2 -2 0 3552.57 180.93 2 2 0 3543.34 190.41 -2 2 0 3444.88 187.96 2 2 0 3549.95 188.28 2 -2 0 3611.53 194.69 2 2 0 3425.34 181.79 4 -2 0 24.07 17.54 -4 -2 0 23.97 7.02 -4 2 0 21.38 5.48 -4 2 0 17.49 15.34 -6 2 0 104.41 10.90 6 2 0 132.83 25.15 -6 2 0 122.75 28.76 -6 -2 0 116.35 11.65 6 2 0 88.20 22.01 6 -2 0 95.40 26.97 -6 -2 0 92.55 9.85 8 -2 0 118.76 12.22 8 2 0 111.89 25.98 8 -2 0 74.87 31.34 -8 2 0 114.73 13.19 -8 -2 0 110.70 13.37 8 2 0 137.13 31.50 -10 2 0 40.52 10.12 10 2 0 65.31 35.42 -10 -2 0 47.61 11.33 10 -2 0 -13.88 31.54 12 -2 0 -19.79 30.07 -12 -2 0 -7.56 5.66 1 -3 0 1244.10 87.82 -1 3 0 1178.53 70.55 1 -3 0 1193.69 65.36 -1 -3 0 1251.29 66.27 -3 3 0 580.35 43.75 -3 -3 0 580.68 31.86 3 -3 0 494.02 54.28 -3 -3 0 508.28 30.70 3 3 0 550.66 45.30 3 3 0 531.85 32.64 -5 -3 0 76.34 8.04 5 -3 0 88.69 26.45 -5 3 0 81.98 23.67 -5 -3 0 99.31 12.18 5 3 0 95.95 30.17 -5 3 0 84.25 9.01 7 3 0 21.40 67.95 7 -3 0 4.96 5.72 7 3 0 3.39 11.09 7 3 0 10.83 18.98 -7 -3 0 11.47 7.89 -7 3 0 13.17 6.40 7 -3 0 11.31 22.03 9 -3 0 71.88 37.31 9 -3 0 102.51 14.84 -9 -3 0 157.92 17.89 9 3 0 111.82 32.21 -9 3 0 122.38 13.05 9 3 0 169.54 44.00 11 -3 0 99.15 46.56 11 3 0 134.07 45.28 11 -3 0 45.16 29.10 -11 -3 0 51.47 14.24 -13 -3 0 24.24 8.88 0 -4 0 281.24 17.56 0 -4 0 288.47 40.50 0 4 0 267.81 22.22 0 -4 0 296.89 19.39 -2 -4 0 1618.45 89.32 -2 4 0 1696.22 99.67 2 -4 0 1781.90 90.98 2 -4 0 1701.60 115.38 -2 -4 0 1664.10 89.86 -4 4 0 663.64 38.67 -4 4 0 709.95 56.33 -4 -4 0 747.11 41.63 -4 -4 0 699.41 40.02 4 -4 0 703.72 69.26 4 -4 0 665.31 41.76 4 4 0 777.80 62.55 -6 -4 0 246.72 20.22 6 -4 0 301.98 51.73 6 4 0 257.39 27.79 -6 -4 0 249.33 17.80 6 -4 0 220.92 20.34 -6 4 0 253.25 37.47 -6 4 0 232.79 17.47 6 4 0 289.53 40.20 -8 -4 0 -3.19 7.88 8 -4 0 6.99 27.14 -8 4 0 15.95 8.44 8 4 0 -1.96 24.58 8 4 0 -15.63 17.62 8 -4 0 4.79 6.54 -10 -4 0 179.78 19.38 10 4 0 186.53 64.03 -12 -4 0 54.85 14.76 12 -4 0 85.33 32.75 -1 -5 0 22.66 27.56 1 -5 0 6.72 7.44 1 -5 0 52.44 30.39 -1 -5 0 18.38 7.78 -1 -5 0 21.02 5.92 -1 5 0 25.85 12.86 -3 -5 0 1579.28 85.23 -3 5 0 1583.47 99.37 3 -5 0 1563.97 86.14 5 -5 0 -1.11 27.91 -5 5 0 17.00 17.56 5 -5 0 10.04 7.95 -5 -5 0 8.38 5.80 5 5 0 31.63 23.43 -5 -5 0 33.76 9.21 -7 -5 0 0.63 5.47 7 -5 0 7.96 8.14 9 -5 0 107.80 15.34 9 -5 0 3.26 43.41 -9 -5 0 129.66 15.69 9 5 0 96.33 40.22 11 -5 0 57.76 57.85 -11 -5 0 171.22 20.45 11 -5 0 92.64 35.07 11 5 0 186.71 66.04 -13 -5 0 36.13 11.07 0 -6 0 9.51 4.91 0 -6 0 34.00 31.71 0 -6 0 8.62 8.22 0 6 0 15.76 7.03 -2 6 0 390.01 38.97 2 -6 0 394.38 58.80 -2 -6 0 441.16 29.33 2 -6 0 449.19 28.86 4 -6 0 681.98 83.38 -4 -6 0 777.89 44.86 -4 -6 0 770.06 44.52 4 -6 0 792.39 46.62 -4 6 0 815.03 63.50 -4 6 0 637.17 40.48 -6 -6 0 86.40 11.31 6 -6 0 50.30 38.91 -6 -6 0 108.17 14.71 6 -6 0 121.75 16.48 8 6 0 -15.08 33.84 8 -6 0 33.80 37.06 -8 -6 0 4.21 9.94 8 -6 0 4.31 7.76 -10 -6 0 36.10 12.74 10 -6 0 -0.75 46.98 -12 -6 0 89.76 15.81 -1 -7 0 617.67 35.24 1 -7 0 548.80 36.62 1 -7 0 471.26 75.08 -1 -7 0 589.40 37.81 -3 -7 0 110.26 14.76 3 -7 0 85.05 13.89 -3 -7 0 109.56 13.88 3 -7 0 71.49 44.83 5 -7 0 289.29 63.75 -5 -7 0 440.25 30.32 5 -7 0 526.80 36.89 7 -7 0 -68.44 46.39 -7 -7 0 51.99 11.27 7 -7 0 72.74 15.13 9 -7 0 -15.69 49.89 -9 -7 0 36.35 12.51 -11 -7 0 44.78 13.38 11 -7 0 52.90 36.81 0 -8 0 474.31 34.31 2 -8 0 374.37 68.99 -2 -8 0 243.84 21.69 -2 -8 0 346.58 26.31 -2 8 0 279.52 20.07 2 -8 0 317.09 26.26 4 -8 0 206.38 20.80 -4 -8 0 249.53 21.42 -4 -8 0 194.16 20.82 4 -8 0 129.07 55.04 -6 -8 0 7.12 10.22 6 -8 0 40.51 49.34 6 -8 0 -2.02 10.50 -8 -8 0 53.11 20.27 8 -8 0 39.63 12.19 -10 -8 0 78.02 14.73 10 -8 0 19.30 34.45 -1 9 0 536.57 34.43 -1 -9 0 603.07 40.71 1 -9 0 562.13 40.46 3 -9 0 283.91 25.80 -3 -9 0 339.50 26.10 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77.76 15.13 -3 -1 -12 80.89 29.64 -3 1 12 69.00 15.25 3 -1 -12 24.47 28.51 -3 1 -12 80.58 17.76 3 1 12 46.25 13.14 -3 1 -12 90.64 30.40 -3 -1 12 116.74 17.66 5 1 -12 20.90 30.73 -5 -1 -12 96.89 19.06 -5 -1 -12 102.77 35.48 -5 1 12 72.29 16.37 5 -1 -12 45.73 47.15 5 1 12 50.06 18.84 -5 -1 12 72.65 15.64 -5 1 -12 -7.76 30.16 -5 1 -12 89.33 16.66 7 -1 12 -37.31 74.30 -7 -1 -12 -90.22 55.92 -7 1 12 -9.59 10.36 -7 -1 -12 4.03 9.25 7 1 -12 74.89 38.39 -7 1 -12 0.11 8.37 -7 1 -12 -72.75 34.88 7 -1 -12 16.70 26.86 -7 -1 12 0.79 9.59 -9 1 12 4.06 6.77 -9 -1 -12 46.64 12.01 -9 -1 12 21.84 8.11 0 -2 -12 193.51 43.09 0 2 -12 187.51 19.10 0 -2 12 195.24 20.17 0 -2 -12 213.94 25.03 0 -2 12 178.26 112.29 0 2 -12 205.30 42.35 0 2 12 190.32 20.22 2 2 -12 225.95 51.07 -2 -2 -12 272.74 47.55 -2 2 12 268.85 25.97 2 -2 12 246.22 109.78 -2 -2 -12 291.48 26.43 -2 2 -12 261.54 29.14 2 -2 -12 240.09 25.54 2 -2 -12 254.25 50.78 -2 -2 12 273.16 23.59 -2 2 -12 249.68 51.37 2 2 12 241.04 23.98 4 -2 12 -26.12 76.64 4 2 -12 69.78 27.11 -4 -2 -12 75.24 15.68 -4 -2 -12 42.39 27.15 -4 2 12 42.57 14.54 4 -2 -12 -6.27 28.22 -4 2 -12 55.00 29.79 -4 -2 12 94.50 17.37 4 2 12 51.49 15.79 -4 2 -12 59.68 15.09 -6 -2 -12 -0.91 8.81 -6 2 12 6.61 11.40 6 2 -12 -41.19 27.15 6 -2 12 72.86 73.11 -6 -2 -12 66.57 54.40 -6 2 -12 35.68 34.30 -6 2 -12 4.27 9.50 6 -2 -12 1.70 34.03 -6 -2 12 0.15 10.43 -8 2 12 2.92 9.70 -8 -2 -12 16.06 12.34 -8 -2 12 18.03 9.13 8 -2 -12 -4.53 38.30 1 3 -12 221.64 46.02 -1 -3 -12 202.84 27.01 1 -3 12 250.53 104.10 -1 -3 -12 260.27 48.31 -1 3 12 210.66 23.24 1 3 12 182.42 22.07 1 -3 -12 161.63 22.83 -1 3 -12 231.09 25.65 -1 -3 12 214.25 22.40 -1 3 -12 187.39 43.45 -3 3 12 228.12 27.80 3 3 -12 135.99 37.18 3 -3 12 68.99 81.96 -3 -3 -12 153.85 38.95 3 -3 -12 153.15 38.20 -3 -3 12 156.01 19.76 -3 3 -12 148.62 40.84 3 3 12 178.90 29.10 -5 -3 -12 7.50 13.01 -5 3 12 9.17 12.41 5 3 -12 5.10 17.08 5 -3 12 14.57 74.70 -5 3 -12 17.50 14.46 5 3 12 11.80 9.06 5 -3 -12 15.04 22.10 -5 3 -12 37.08 33.99 -5 -3 12 25.51 11.54 -7 3 12 -2.44 10.06 -7 -3 -12 -3.68 10.89 7 3 -12 109.69 76.65 -7 -3 12 -12.15 8.97 -7 3 -12 -0.08 35.33 7 -3 -12 7.80 27.97 -9 -3 -12 19.14 10.45 -9 3 12 17.84 7.63 -9 -3 12 7.24 6.69 0 -4 12 -13.15 192.25 0 4 -12 151.44 38.69 0 4 12 53.19 22.37 0 -4 -12 66.69 32.58 0 -4 -12 107.08 19.94 2 -4 12 -76.87 137.31 -2 4 12 206.83 26.25 -2 -4 -12 186.00 22.35 2 4 -12 269.93 52.55 -2 -4 -12 220.71 41.81 -2 4 -12 272.10 52.34 2 -4 -12 149.34 36.58 2 -4 -12 146.17 23.89 -2 -4 12 169.40 19.92 2 4 12 221.73 35.44 -4 -4 -12 41.47 15.51 4 -4 12 -103.12 89.44 -4 4 12 49.11 13.31 4 4 -12 -5.01 28.48 4 4 12 27.00 12.26 -4 -4 12 30.91 12.41 -6 -4 -12 2.44 8.87 -6 4 12 8.18 11.02 6 -4 12 63.35 88.90 6 -4 -12 -43.69 30.07 6 4 12 17.91 10.83 -6 4 -12 27.84 34.18 -6 -4 12 6.12 9.08 -8 4 12 4.82 7.53 -8 -4 -12 5.06 8.25 1 5 -12 157.20 41.94 -1 5 12 143.42 17.73 -1 -5 -12 164.39 20.89 -1 -5 -12 32.37 37.84 1 -5 12 248.78 162.33 1 5 12 158.77 21.49 -1 5 -12 102.05 37.05 1 -5 -12 87.22 18.43 1 -5 -12 138.97 35.13 3 5 -12 192.97 42.85 3 -5 12 149.13 139.47 -3 -5 -12 188.50 25.47 -3 5 12 168.90 22.88 -3 5 -12 105.61 38.66 3 5 12 151.71 21.93 3 -5 -12 120.51 18.13 5 5 -12 48.94 30.91 -5 -5 -12 -4.05 8.20 -5 5 12 5.93 11.28 5 -5 12 -199.74 113.08 -5 -5 12 -10.50 5.98 5 -5 -12 -43.65 31.24 5 5 12 -5.99 9.09 -5 5 -12 -5.13 20.28 -7 5 12 6.09 11.48 -7 -5 -12 15.61 11.02 7 5 12 7.24 9.50 -7 5 -12 9.50 31.16 -7 -5 12 -23.47 9.86 0 -6 -12 204.11 27.03 0 6 12 176.38 21.81 0 -6 12 148.04 21.75 0 6 -12 121.92 41.95 -2 -6 -12 116.89 22.40 2 6 -12 157.33 38.65 2 -6 12 82.67 190.83 -2 6 12 120.79 18.73 -2 6 -12 167.75 39.15 2 -6 -12 118.75 19.55 2 6 12 127.67 19.35 2 -6 -12 60.56 33.72 -4 6 12 29.66 13.61 4 6 -12 -34.17 32.33 -4 -6 -12 35.29 14.71 4 6 12 42.82 13.86 -4 6 -12 50.06 26.59 4 -6 -12 72.59 30.64 -6 6 12 9.47 10.26 -6 -6 -12 -7.54 6.98 6 6 12 -3.22 7.01 -6 -6 12 14.24 18.66 -6 6 -12 1.69 34.08 1 -7 12 152.73 21.72 -1 -7 -12 186.90 22.66 -1 7 12 174.20 22.08 1 7 -12 217.86 39.29 -1 7 -12 168.61 44.48 1 -7 -12 198.69 23.37 1 7 12 169.24 21.42 3 7 -12 -61.04 38.58 -3 -7 -12 30.91 12.80 -3 7 12 32.20 12.38 3 -7 12 48.04 14.88 -3 7 -12 -3.38 29.50 3 7 12 37.53 11.51 -5 -7 -12 12.02 13.14 5 -7 12 12.90 12.25 -5 7 12 7.67 10.87 -5 7 -12 -62.83 34.72 5 7 12 -8.08 10.49 -7 -7 -12 16.98 11.71 7 -7 12 35.58 25.61 -7 7 12 10.94 9.83 7 7 12 21.89 10.78 0 8 12 200.93 21.66 0 -8 -12 248.24 24.43 -2 -8 -12 88.48 27.60 2 -8 12 63.12 18.67 -2 8 12 63.00 15.33 2 -8 -12 59.04 13.94 -2 8 -12 86.11 44.11 2 8 12 72.32 16.37 -4 -8 -12 34.04 14.88 -4 8 12 11.70 8.94 4 -8 12 30.16 12.35 4 8 12 12.49 11.72 -6 8 12 -9.96 14.51 6 -8 12 -4.85 11.39 -6 -8 -12 -7.41 10.14 6 8 12 7.24 7.66 -1 -9 -12 113.57 18.60 -1 9 12 130.13 17.81 1 -9 -12 134.18 16.55 1 9 12 87.50 14.67 -3 9 12 46.74 10.97 -3 -9 -12 22.36 10.19 3 -9 12 49.84 16.84 3 9 12 6.03 10.90 0 10 12 91.95 15.83 0 -10 -12 47.70 15.16 -2 10 12 64.57 12.47 -2 -10 -12 32.79 12.15 2 10 12 50.95 11.73 0 0 -13 -10.97 20.72 0 0 13 9.79 15.32 -2 0 -13 4.22 19.48 -2 0 13 36.17 12.69 2 0 -13 16.04 20.96 -2 0 -13 33.27 14.01 2 0 13 -18.71 15.35 -4 0 13 17.20 11.70 4 0 -13 1.16 30.38 -4 0 -13 6.28 27.95 -4 0 -13 48.70 15.73 -6 0 13 94.80 17.21 -6 0 -13 157.98 21.25 6 0 -13 158.17 41.72 -8 0 13 18.25 9.43 -8 0 -13 22.76 9.61 1 1 -13 22.75 24.21 1 -1 13 36.84 15.56 -1 1 13 30.70 12.25 1 -1 13 80.95 107.57 -1 -1 -13 46.78 16.08 -1 -1 -13 18.03 27.99 1 -1 -13 34.51 27.60 1 1 13 33.75 14.29 -1 1 -13 -13.08 27.63 3 -1 13 139.74 90.38 3 1 -13 -22.73 27.37 -3 -1 -13 15.77 14.09 -3 1 13 25.08 12.53 -3 1 -13 26.07 13.43 3 1 13 17.66 12.66 -3 -1 13 17.22 11.41 -5 -1 -13 62.98 16.44 -5 -1 -13 101.84 30.50 -5 1 13 97.29 16.72 5 1 -13 100.14 36.70 -5 1 -13 35.87 34.68 5 -1 -13 131.20 42.44 -5 -1 13 67.97 15.51 -5 1 -13 94.75 17.80 -7 -1 -13 100.28 16.81 7 1 -13 25.54 32.76 -7 1 13 78.19 13.94 7 -1 -13 115.84 39.42 -7 -1 13 81.89 13.63 -7 1 -13 77.33 14.87 0 2 -13 5.43 14.74 0 -2 13 -16.70 161.86 0 -2 -13 -3.29 10.27 0 2 13 2.94 11.17 0 -2 -13 -3.90 24.25 2 2 -13 18.99 31.10 2 -2 13 -123.28 102.40 -2 -2 -13 10.90 25.92 -2 2 13 44.81 13.80 -2 -2 -13 35.80 13.98 2 -2 -13 7.02 15.20 -2 2 -13 43.99 14.47 2 2 13 49.71 12.84 2 -2 -13 -3.20 24.41 -2 2 -13 -0.49 26.48 -2 -2 13 58.66 14.18 -4 -2 -13 -18.97 36.35 4 -2 13 179.70 100.90 4 2 -13 70.86 29.94 -4 2 13 104.87 17.15 -4 -2 -13 98.28 17.32 -4 -2 13 82.86 14.36 -4 2 -13 88.17 18.40 4 2 13 62.16 13.33 4 -2 -13 57.78 36.03 -4 2 -13 66.31 34.18 6 2 -13 43.46 30.13 -6 2 13 108.18 16.34 -6 -2 -13 115.10 17.72 6 -2 -13 52.47 41.00 -6 -2 13 100.86 15.42 -6 2 -13 67.49 17.48 -8 2 13 25.75 8.70 -8 -2 -13 3.02 9.81 -8 -2 13 15.32 9.47 -1 3 13 0.39 7.68 1 -3 13 -268.70 138.89 -1 -3 -13 -4.93 9.81 1 3 13 6.64 10.83 1 -3 -13 7.15 12.17 -1 3 -13 34.52 30.29 -3 3 13 189.66 22.83 -3 -3 -13 175.45 25.12 3 3 -13 133.08 41.54 -3 -3 -13 221.63 50.34 3 -3 13 103.46 110.91 -3 3 -13 89.44 35.97 -3 -3 13 219.01 22.20 3 -3 -13 160.43 40.35 3 3 13 181.82 20.32 -3 3 -13 184.28 26.32 5 3 -13 112.40 41.49 -5 3 13 107.36 18.13 -5 -3 -13 125.52 18.92 5 -3 -13 156.32 42.69 -5 -3 13 141.87 16.77 -5 3 -13 153.63 21.80 5 3 13 138.77 21.68 -7 -3 -13 51.93 14.05 -7 3 13 24.84 10.49 -7 -3 13 24.51 8.02 0 4 -13 -36.67 23.68 0 -4 -13 18.37 30.73 0 -4 -13 -1.58 12.11 0 4 13 -4.53 7.69 -2 4 13 66.83 14.38 2 4 -13 90.08 31.65 -2 -4 -13 16.95 43.89 2 -4 13 272.63 157.87 -2 -4 -13 60.18 15.46 -2 4 -13 44.74 31.29 2 -4 -13 63.57 28.10 2 -4 -13 27.92 11.61 2 4 13 56.10 14.49 -4 -4 -13 333.50 28.86 -4 4 13 327.06 26.58 4 -4 13 236.53 143.10 4 4 13 270.54 24.25 -4 4 -13 183.04 46.44 -6 4 13 33.14 13.24 -6 -4 -13 63.81 15.12 -6 4 -13 76.19 40.99 -6 -4 13 30.86 12.14 6 4 13 45.03 11.72 1 5 -13 -25.62 19.22 -1 5 13 20.50 13.58 -1 -5 -13 27.58 10.97 1 -5 -13 38.14 28.78 -1 5 -13 -20.59 26.01 1 -5 -13 1.17 10.90 1 5 13 15.28 12.30 3 5 -13 146.91 36.93 -3 5 13 168.52 21.16 -3 -5 -13 166.95 23.53 -3 5 -13 88.58 38.58 3 -5 -13 138.06 34.59 3 5 13 134.77 16.79 -5 -5 -13 258.75 33.37 -5 5 13 184.47 20.99 -5 5 -13 166.40 41.83 5 5 13 160.88 19.60 5 -5 -13 133.49 48.15 -7 5 13 22.94 8.33 -7 -5 -13 34.76 11.97 0 6 -13 -0.37 18.09 0 -6 -13 -0.74 11.14 0 6 13 -0.49 7.40 -2 6 13 91.50 15.52 -2 -6 -13 66.05 16.95 2 6 -13 164.66 39.09 -2 6 -13 97.78 33.20 2 6 13 83.96 14.84 2 -6 -13 120.22 29.28 -4 6 13 148.67 20.09 -4 -6 -13 144.83 19.02 -4 6 -13 122.73 32.39 4 6 13 131.89 16.78 -6 6 13 119.07 16.04 -6 -6 -13 63.60 14.79 6 6 13 81.04 17.78 -1 -7 -13 23.16 12.37 1 7 -13 57.60 34.65 1 -7 13 29.80 20.25 -1 7 13 25.39 11.42 -1 7 -13 89.86 37.70 1 7 13 20.23 13.53 1 -7 -13 29.29 10.55 -3 7 13 48.30 14.63 -3 -7 -13 86.85 16.27 3 -7 13 13.20 17.09 3 7 13 47.39 12.24 -5 -7 -13 104.18 15.69 5 -7 13 114.19 21.03 -5 7 13 56.47 11.98 5 7 13 61.70 11.37 0 -8 -13 19.61 12.10 0 8 13 1.97 10.50 -2 -8 -13 3.86 11.44 2 -8 13 34.96 31.46 2 -8 -13 8.92 14.50 2 8 13 48.39 12.68 -4 8 13 23.06 8.28 4 -8 13 11.08 12.93 -4 -8 -13 6.95 10.20 4 8 13 27.53 8.83 -1 -9 -13 21.67 10.52 -1 9 13 9.28 9.10 1 9 13 2.41 7.32 -2 0 -14 37.95 10.10 2 0 -14 22.20 29.28 -2 0 14 23.06 10.64 2 0 14 10.48 138.91 -2 0 -14 -12.68 18.40 -4 0 -14 -36.01 34.70 4 0 -14 50.00 33.57 -4 0 -14 7.00 11.42 -4 0 14 1.43 8.40 -6 0 -14 61.16 13.27 -6 0 14 47.43 10.20 -1 1 14 166.67 17.16 -1 -1 -14 113.41 18.06 -1 -1 -14 176.38 46.54 1 1 14 100.55 16.81 1 -1 -14 112.59 37.95 1 -1 -14 97.88 19.85 -1 1 -14 137.66 41.00 3 -1 14 -3.60 123.54 3 1 -14 17.59 30.29 -3 -1 -14 -0.61 7.36 -3 1 14 3.94 9.16 -3 -1 -14 66.39 33.68 -3 -1 14 9.47 9.78 -3 1 -14 -8.46 30.74 3 -1 -14 16.98 21.87 -3 1 -14 -9.14 10.39 -5 -1 -14 2.31 12.33 -5 1 14 26.01 11.20 -5 -1 14 12.55 7.12 -5 1 -14 12.38 10.82 -5 1 -14 -30.93 24.91 -7 1 14 116.44 15.37 -7 -1 -14 117.22 14.91 -7 -1 14 103.50 18.29 -7 1 -14 75.62 12.80 0 -2 -14 143.04 19.28 0 2 14 86.16 15.66 0 -2 -14 117.01 39.83 0 2 -14 104.52 38.36 -2 -2 -14 36.12 13.78 2 2 -14 61.26 31.24 -2 -2 -14 23.81 34.57 -2 2 14 71.18 14.80 2 -2 -14 41.84 32.15 -2 -2 14 66.97 13.86 2 2 14 69.72 12.63 -2 2 -14 32.81 15.47 -2 2 -14 52.96 33.05 -4 -2 -14 16.20 11.95 4 2 -14 1.35 22.03 -4 -2 -14 139.27 59.30 -4 2 14 3.35 8.42 -4 -2 14 24.02 10.90 4 -2 -14 16.17 36.91 -4 2 -14 9.11 24.86 -4 2 -14 13.02 14.23 -6 2 14 66.31 12.69 -6 -2 -14 42.65 13.98 -6 -2 14 59.83 11.57 -1 -3 -14 63.71 41.47 -1 3 14 30.30 12.38 1 3 -14 53.82 32.32 -1 -3 -14 61.38 14.13 1 -3 -14 43.67 12.57 1 3 14 39.69 12.47 -1 3 -14 73.37 26.87 1 -3 -14 57.50 33.35 -3 -3 -14 43.10 11.61 3 3 -14 -6.25 26.98 -3 3 14 22.58 12.27 -3 3 -14 55.24 27.95 3 -3 -14 37.61 35.47 3 3 14 11.00 12.54 -5 -3 -14 38.83 14.05 -5 3 14 31.12 9.39 -5 -3 14 27.71 11.37 0 4 -14 39.79 26.32 0 -4 -14 159.09 86.74 0 -4 -14 14.64 11.55 0 4 14 -2.42 10.15 -2 4 14 39.34 13.31 2 4 -14 88.06 31.09 -2 -4 -14 61.81 14.33 2 4 14 60.73 13.17 -2 4 -14 41.17 31.72 2 -4 -14 56.21 41.53 4 4 -14 29.01 38.27 -4 4 14 7.61 8.10 -4 -4 -14 10.32 11.35 4 4 14 2.77 9.30 -4 4 -14 -13.37 19.18 -6 -4 -14 22.94 9.86 -6 4 14 26.51 8.65 -1 -5 -14 6.25 12.11 1 5 -14 -53.60 35.30 -1 5 14 1.41 11.45 1 -5 -14 32.44 12.02 -3 5 14 29.37 9.36 -3 -5 -14 23.16 14.16 -5 -5 -14 1.96 6.81 -5 5 14 14.60 8.56 5 5 14 -7.09 7.14 0 -6 -14 -1.87 11.03 0 6 14 32.36 13.93 2 -6 14 17.92 19.35 -2 -6 -14 0.09 11.14 -2 6 14 -5.13 9.73 2 6 14 -1.62 7.21 4 -6 14 -0.80 19.94 -4 -6 -14 18.31 9.07 -4 6 14 -9.75 8.61 4 6 14 -21.13 9.72 -1 7 14 5.94 8.84 -1 -7 -14 4.88 11.86 1 7 14 8.06 10.76 -3 -7 -14 10.00 7.59 -3 7 14 -0.75 5.28 3 7 14 7.69 8.30 0 8 14 13.69 9.19 0 0 -15 20.91 46.80 0 0 15 -2.38 12.57 -2 0 -15 138.36 17.91 2 0 -15 192.26 65.69 -2 0 15 110.19 15.88 -2 0 -15 163.91 37.20 -4 0 -15 121.99 18.62 -4 0 15 54.17 11.50 -6 0 15 9.62 13.00 -1 -1 -15 63.74 41.79 -1 1 15 73.89 12.15 1 1 -15 22.83 38.99 -1 -1 -15 69.39 13.87 -1 1 -15 78.53 32.35 -1 1 -15 46.73 15.34 1 1 15 60.22 11.47 3 1 -15 23.80 37.07 -3 -1 -15 73.15 15.16 -3 1 15 69.83 13.86 -3 1 -15 126.36 20.39 -3 -1 15 66.00 13.62 3 -1 -15 107.57 36.27 -3 1 -15 22.79 35.06 -5 1 15 46.87 9.73 -5 -1 15 30.96 12.40 0 2 15 10.33 9.16 0 2 -15 -77.70 63.15 0 -2 -15 33.75 12.56 0 -2 -15 92.73 45.74 -2 -2 -15 29.20 13.01 -2 2 15 27.90 10.50 2 2 -15 55.31 26.12 -2 2 -15 22.22 24.64 2 2 15 26.22 8.51 -4 2 15 50.87 12.65 -4 -2 -15 67.99 15.17 -4 -2 15 77.60 13.27 -1 -3 -15 -3.78 10.18 1 3 -15 -2.63 24.50 -1 3 15 16.13 9.68 -1 3 -15 13.74 19.94 1 3 15 7.85 9.73 -3 -3 -15 83.67 14.82 -3 3 15 84.04 13.43 -5 3 15 21.75 14.21 -5 -3 -15 84.86 16.72 0 4 15 -5.94 8.91 0 -4 -15 16.96 11.43 -2 4 15 9.43 7.41 2 4 15 15.19 9.03 -4 4 15 36.82 10.88 -4 -4 -15 35.56 13.96 -1 -5 -15 -3.20 13.06 -1 5 15 -11.44 8.38 1 5 15 -4.64 7.98 -3 -5 -15 16.66 10.80 -3 5 15 15.54 9.48 3 5 15 59.25 13.32 0 6 15 4.79 10.31 -2 6 15 9.80 8.19 2 6 15 -4.35 11.19 -2 0 -16 58.21 15.74 -3 -1 -16 37.70 12.42 -2 2 16 38.60 11.63 -1 3 16 55.42 13.19 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.5370 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54184 12.759 13.483 14.909 90.011 90.052 90.012 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 89590 _shelx_fab_file ; 2 0 0 100.24 -0.24 4 0 0 11.45 0.22 6 0 0 3.69 0.53 8 0 0 -11.84 0.01 10 0 0 0.81 0.02 12 0 0 -3.29 -0.02 1 1 0 -173.34 1.19 3 1 0 1.30 2.14 5 1 0 -6.96 6.45 7 1 0 7.66 1.29 9 1 0 5.46 0.09 11 1 0 -5.11 -0.23 13 1 0 -0.10 -0.11 0 2 0 72.64 -0.04 2 2 0 -2.91 1.65 4 2 0 -12.24 -3.84 6 2 0 -1.48 -1.84 8 2 0 -8.05 2.44 10 2 0 7.02 0.21 12 2 0 3.49 0.34 1 3 0 -2.07 -0.63 3 3 0 2.06 -0.50 5 3 0 -3.10 -0.01 7 3 0 -2.50 -4.18 9 3 0 2.01 -1.76 11 3 0 -6.12 -0.35 13 3 0 -1.78 0.25 0 4 0 14.92 0.16 2 4 0 23.79 -0.79 4 4 0 24.26 -0.02 6 4 0 12.45 1.79 8 4 0 5.76 2.29 10 4 0 2.54 0.18 12 4 0 2.33 0.27 1 5 0 -9.58 -4.08 3 5 0 -31.78 0.26 5 5 0 -13.97 -0.15 7 5 0 -20.30 -0.30 9 5 0 -5.04 -0.47 11 5 0 -4.93 0.12 13 5 0 -2.44 -0.05 0 6 0 -23.52 9.21 2 6 0 2.86 2.93 4 6 0 5.74 0.10 6 6 0 13.56 -0.18 8 6 0 14.50 0.18 10 6 0 3.10 -0.26 12 6 0 -2.08 -0.11 1 7 0 20.56 -3.71 3 7 0 3.87 0.61 5 7 0 1.60 -0.21 7 7 0 -10.54 0.02 9 7 0 -2.82 0.17 11 7 0 5.16 0.14 0 8 0 -10.52 1.26 2 8 0 -3.60 0.01 4 8 0 0.65 0.13 6 8 0 2.31 0.66 8 8 0 -0.11 0.32 10 8 0 0.29 0.08 1 9 0 -7.65 -0.93 3 9 0 -8.41 -1.03 5 9 0 -7.18 -0.43 7 9 0 -1.54 -0.84 9 9 0 1.06 -0.26 11 9 0 -4.32 -0.13 0 10 0 13.50 -0.14 2 10 0 9.29 0.19 4 10 0 7.40 -0.35 6 10 0 7.51 -0.34 8 10 0 0.04 -0.06 10 10 0 -1.84 0.00 1 11 0 -1.66 0.38 3 11 0 -1.12 0.53 5 11 0 -1.67 1.25 7 11 0 -4.41 -0.16 9 11 0 5.73 0.40 0 12 0 -2.85 0.35 2 12 0 -4.65 0.83 4 12 0 0.14 -0.89 6 12 0 -6.29 0.38 8 12 0 1.06 0.17 1 13 0 -2.00 0.57 3 13 0 -1.02 0.14 5 13 0 9.54 1.35 7 13 0 7.11 -0.28 0 14 0 6.50 -2.58 2 14 0 2.59 -0.65 4 14 0 -4.95 -1.46 2 0 1 -0.17 -65.94 4 0 1 0.02 -28.02 6 0 1 -0.10 -8.18 8 0 1 0.17 1.59 10 0 1 -0.10 3.71 12 0 1 0.12 3.96 1 1 1 26.32 38.14 3 1 1 10.18 36.48 5 1 1 4.49 10.51 7 1 1 5.15 0.20 9 1 1 2.13 -5.38 11 1 1 0.56 -3.18 13 1 1 0.27 -4.42 0 2 1 -18.42 0.53 2 2 1 -7.24 -17.20 4 2 1 -2.05 -5.64 6 2 1 -2.26 -0.48 8 2 1 -2.35 5.70 10 2 1 -0.65 4.89 12 2 1 -1.32 1.72 1 3 1 -4.17 -2.53 3 3 1 -8.26 -4.96 5 3 1 -2.67 0.30 7 3 1 -1.01 -1.97 9 3 1 -2.67 -3.82 11 3 1 -0.88 -0.50 13 3 1 -1.05 0.26 0 4 1 -2.36 -0.06 2 4 1 4.45 12.97 4 4 1 4.71 3.38 6 4 1 -0.61 0.65 8 4 1 3.43 0.49 10 4 1 3.76 -0.51 12 4 1 4.42 -1.11 1 5 1 5.31 -10.11 3 5 1 0.35 -10.74 5 5 1 5.60 -3.84 7 5 1 -2.27 -2.95 9 5 1 1.28 1.55 11 5 1 -4.34 1.32 13 5 1 -0.57 -1.02 0 6 1 0.55 -0.23 2 6 1 2.37 12.13 4 6 1 -7.53 8.36 6 6 1 1.05 7.43 8 6 1 -3.28 0.26 10 6 1 -3.49 -1.51 12 6 1 0.18 0.77 1 7 1 -6.15 -5.75 3 7 1 1.79 -8.59 5 7 1 -1.34 -7.78 7 7 1 0.71 -2.52 9 7 1 8.21 0.41 11 7 1 1.07 0.40 0 8 1 3.00 0.63 2 8 1 -1.31 4.33 4 8 1 0.71 4.59 6 8 1 4.69 2.09 8 8 1 -7.36 0.17 10 8 1 -4.04 1.29 1 9 1 1.15 0.45 3 9 1 2.97 -0.92 5 9 1 -2.90 -0.67 7 9 1 -2.36 1.28 9 9 1 7.12 -1.42 11 9 1 -1.34 -0.38 0 10 1 0.39 -0.62 2 10 1 -2.70 -2.06 4 10 1 0.57 0.01 6 10 1 2.68 -1.30 8 10 1 -0.83 -2.30 10 10 1 -0.12 -0.11 1 11 1 0.39 1.41 3 11 1 -2.77 0.76 5 11 1 -1.70 1.04 7 11 1 3.18 2.46 9 11 1 -3.11 2.66 0 12 1 2.59 0.22 2 12 1 4.30 -1.08 4 12 1 4.27 -2.43 6 12 1 -5.63 -1.48 8 12 1 -1.02 -0.81 1 13 1 -3.99 1.42 3 13 1 -4.69 2.38 5 13 1 3.49 3.17 0 14 1 -1.36 0.18 2 14 1 3.09 -1.37 4 14 1 -0.37 -2.53 0 0 2 -108.58 0.38 2 0 2 10.93 -0.01 4 0 2 -6.36 0.26 6 0 2 -14.13 -0.48 8 0 2 1.86 0.02 10 0 2 -3.12 -0.08 12 0 2 6.00 -0.12 1 1 2 16.90 -6.81 3 1 2 -38.37 -2.89 5 1 2 11.09 -3.74 7 1 2 0.58 -5.03 9 1 2 -1.25 -3.39 11 1 2 1.88 0.75 13 1 2 -3.32 -1.04 0 2 2 30.31 -0.13 2 2 2 60.90 4.23 4 2 2 23.77 -1.59 6 2 2 1.76 1.03 8 2 2 6.53 3.79 10 2 2 -2.70 -1.41 12 2 2 2.02 -0.09 1 3 2 -33.47 -5.37 3 3 2 -26.86 -0.88 5 3 2 -9.83 4.62 7 3 2 -3.93 -0.44 9 3 2 -6.92 0.94 11 3 2 0.56 2.19 13 3 2 -1.02 0.32 0 4 2 -9.50 1.89 2 4 2 -7.28 10.18 4 4 2 -1.59 -0.45 6 4 2 3.52 1.72 8 4 2 5.70 0.25 10 4 2 2.00 -0.91 12 4 2 -1.43 -1.74 1 5 2 13.41 -5.66 3 5 2 14.97 -2.88 5 5 2 -6.22 -2.47 7 5 2 0.60 -1.49 9 5 2 -4.78 0.80 11 5 2 6.04 1.61 13 5 2 3.19 0.92 0 6 2 9.43 -3.33 2 6 2 -2.42 -1.03 4 6 2 9.87 -1.93 6 6 2 6.92 -0.67 8 6 2 1.69 -4.25 10 6 2 -0.70 -1.52 12 6 2 -1.97 -0.97 1 7 2 -12.22 3.32 3 7 2 -10.69 2.69 5 7 2 -17.22 2.94 7 7 2 -5.14 6.38 9 7 2 -3.82 3.30 11 7 2 -3.13 -0.52 0 8 2 6.80 0.84 2 8 2 5.26 -3.64 4 8 2 9.19 -0.51 6 8 2 9.06 -2.95 8 8 2 6.45 -5.39 10 8 2 2.22 1.74 1 9 2 3.90 4.29 3 9 2 2.59 1.34 5 9 2 -0.04 -1.51 7 9 2 -3.42 2.52 9 9 2 -4.55 0.96 11 9 2 2.00 -0.45 0 10 2 -6.92 0.24 2 10 2 -3.63 -2.28 4 10 2 -2.41 -1.42 6 10 2 -3.66 -1.39 8 10 2 3.95 -0.96 10 10 2 5.81 -1.71 1 11 2 -3.09 0.87 3 11 2 -4.01 4.61 5 11 2 -0.31 10.79 7 11 2 1.62 2.82 9 11 2 -11.16 1.27 0 12 2 3.51 -0.18 2 12 2 8.08 -4.53 4 12 2 1.54 -15.36 6 12 2 2.70 -11.96 8 12 2 1.90 -1.81 1 13 2 3.04 -0.19 3 13 2 -0.79 9.83 5 13 2 -2.83 12.95 0 14 2 -10.31 4.02 2 14 2 -3.64 -1.38 4 14 2 1.62 -7.66 2 0 3 0.13 58.44 4 0 3 0.08 -1.32 6 0 3 0.04 3.57 8 0 3 -0.08 2.62 10 0 3 0.11 5.68 12 0 3 -0.09 4.72 1 1 3 -15.20 -41.37 3 1 3 -7.38 -9.42 5 1 3 -2.28 6.99 7 1 3 -3.95 0.14 9 1 3 -6.48 1.00 11 1 3 -1.27 -5.18 13 1 3 0.69 0.13 0 2 3 6.07 -0.16 2 2 3 4.83 7.06 4 2 3 3.55 -17.14 6 2 3 -0.01 -6.43 8 2 3 4.41 -4.72 10 2 3 5.09 -3.39 12 2 3 -0.49 1.44 1 3 3 8.88 0.90 3 3 3 1.84 11.48 5 3 3 0.55 5.54 7 3 3 0.33 -0.40 9 3 3 -3.21 4.00 11 3 3 -1.37 3.29 13 3 3 1.55 -1.67 0 4 3 -9.19 0.22 2 4 3 -5.40 -5.68 4 4 3 -1.03 3.57 6 4 3 1.55 4.02 8 4 3 3.48 4.22 10 4 3 4.07 -6.08 12 4 3 -1.02 -1.26 1 5 3 3.27 5.44 3 5 3 0.37 -1.54 5 5 3 -3.21 -5.77 7 5 3 -2.32 -2.02 9 5 3 -10.24 0.92 11 5 3 -3.15 4.44 13 5 3 -2.83 0.40 0 6 3 -1.32 0.02 2 6 3 -1.84 -5.86 4 6 3 4.88 3.69 6 6 3 -1.28 -4.02 8 6 3 8.16 1.26 10 6 3 9.87 -1.26 12 6 3 4.49 -0.44 1 7 3 -1.55 4.85 3 7 3 -3.64 -1.16 5 7 3 1.42 1.13 7 7 3 -2.61 0.89 9 7 3 -10.45 -1.52 11 7 3 -5.35 -3.63 0 8 3 7.19 -0.59 2 8 3 5.05 0.06 4 8 3 0.55 5.52 6 8 3 -1.97 2.45 8 8 3 8.99 0.42 10 8 3 6.72 1.87 1 9 3 -4.69 -1.38 3 9 3 -2.70 -4.91 5 9 3 0.50 -6.76 7 9 3 -1.79 -2.72 9 9 3 -10.01 1.77 11 9 3 -2.90 -3.05 0 10 3 0.12 0.52 2 10 3 1.49 2.43 4 10 3 2.26 2.82 6 10 3 0.03 2.71 8 10 3 4.82 2.46 10 10 3 4.77 0.57 1 11 3 0.99 -1.51 3 11 3 -1.54 1.69 5 11 3 -1.51 0.84 7 11 3 -1.64 -1.86 9 11 3 0.27 -3.65 0 12 3 -1.56 -0.20 2 12 3 -0.05 0.88 4 12 3 2.66 -1.34 6 12 3 2.01 -1.53 8 12 3 -3.50 0.83 1 13 3 -0.81 -4.38 3 13 3 -2.52 -1.36 5 13 3 -4.62 0.01 0 14 3 5.00 -0.04 2 14 3 2.66 3.73 4 14 3 3.04 0.74 0 0 4 47.74 0.03 2 0 4 -5.97 0.23 4 0 4 18.69 -0.26 6 0 4 21.65 0.60 8 0 4 -0.50 -0.07 10 0 4 1.78 -0.05 12 0 4 5.16 0.10 1 1 4 -3.46 9.37 3 1 4 12.59 4.62 5 1 4 -18.59 2.97 7 1 4 -6.88 2.84 9 1 4 4.70 2.57 11 1 4 -4.94 1.35 13 1 4 -4.42 1.21 0 2 4 -15.60 -0.09 2 2 4 -30.72 -7.42 4 2 4 -6.41 0.52 6 2 4 5.02 -1.59 8 2 4 -3.69 -2.55 10 2 4 -0.58 -0.17 12 2 4 1.02 -3.27 1 3 4 11.16 6.21 3 3 4 12.26 1.65 5 3 4 2.89 -1.88 7 3 4 -2.24 3.41 9 3 4 1.89 0.30 11 3 4 1.54 2.72 13 3 4 0.45 1.69 0 4 4 15.10 -1.31 2 4 4 8.13 -10.91 4 4 4 1.88 0.13 6 4 4 2.11 -5.80 8 4 4 3.69 -2.67 10 4 4 0.99 -4.05 12 4 4 -1.89 -2.49 1 5 4 -12.75 9.50 3 5 4 -10.70 3.83 5 5 4 -0.06 4.79 7 5 4 -7.42 2.87 9 5 4 -1.78 3.11 11 5 4 -2.49 3.20 0 6 4 -2.84 1.92 2 6 4 4.02 -5.39 4 6 4 -2.62 -1.23 6 6 4 2.87 -1.34 8 6 4 3.75 2.43 10 6 4 -0.55 -3.79 12 6 4 2.94 -3.67 1 7 4 7.71 2.66 3 7 4 5.52 4.07 5 7 4 5.47 0.39 7 7 4 -3.17 -4.86 9 7 4 2.50 1.06 11 7 4 1.52 6.75 0 8 4 -7.68 -0.47 2 8 4 -5.10 -3.09 4 8 4 -3.70 -4.40 6 8 4 0.77 1.56 8 8 4 0.36 4.69 10 8 4 -1.84 -7.37 1 9 4 -0.29 -2.23 3 9 4 -2.47 4.07 5 9 4 -4.03 4.89 7 9 4 -5.05 -3.83 9 9 4 -0.85 -0.12 0 10 4 3.63 -0.47 2 10 4 4.65 -0.12 4 10 4 2.81 -4.32 6 10 4 5.37 -1.81 8 10 4 3.68 1.67 1 11 4 0.95 -0.72 3 11 4 -0.52 0.04 5 11 4 1.29 -2.76 7 11 4 -2.29 3.01 0 12 4 -3.79 0.83 2 12 4 -2.66 2.19 4 12 4 2.50 6.70 6 12 4 -2.02 -0.32 1 13 4 -1.01 0.68 3 13 4 -4.00 -2.57 5 13 4 -3.80 -0.19 0 14 4 4.31 -2.07 2 14 4 2.95 -4.02 2 0 5 0.70 -36.27 4 0 5 0.29 15.46 6 0 5 0.31 -9.79 8 0 5 -0.16 -12.91 10 0 5 -0.51 -0.63 12 0 5 -0.08 -0.73 1 1 5 4.32 30.94 3 1 5 0.99 -7.50 5 1 5 0.94 -8.90 7 1 5 2.85 10.38 9 1 5 5.47 1.64 11 1 5 2.66 -0.26 13 1 5 3.07 -0.78 0 2 5 -1.77 0.35 2 2 5 -2.44 -0.34 4 2 5 -0.71 20.44 6 2 5 0.00 2.56 8 2 5 -0.95 -1.49 10 2 5 -3.25 3.89 12 2 5 -3.07 0.97 1 3 5 -1.27 -0.38 3 3 5 1.98 -9.14 5 3 5 -1.55 -4.71 7 3 5 -2.08 0.61 9 3 5 -2.16 -1.10 11 3 5 1.15 -2.52 13 3 5 2.10 -0.73 0 4 5 4.63 -0.26 2 4 5 -1.54 1.05 4 4 5 0.19 -8.67 6 4 5 1.01 -0.46 8 4 5 1.29 -2.90 10 4 5 0.35 2.11 12 4 5 -0.12 0.29 1 5 5 -4.78 -3.52 3 5 5 2.96 8.12 5 5 5 -0.05 7.00 7 5 5 -1.31 -2.19 9 5 5 2.00 2.25 11 5 5 0.26 0.71 0 6 5 8.97 -0.04 2 6 5 1.13 2.90 4 6 5 -5.37 -7.19 6 6 5 3.06 6.87 8 6 5 0.13 -2.64 10 6 5 -0.86 -3.71 12 6 5 -1.20 -5.15 1 7 5 -4.02 -4.09 3 7 5 5.38 1.96 5 7 5 0.42 -4.31 7 7 5 -0.88 -3.12 9 7 5 -1.84 2.73 11 7 5 -1.31 4.83 0 8 5 -1.45 0.22 2 8 5 -1.11 0.30 4 8 5 -2.94 -1.31 6 8 5 0.12 2.47 8 8 5 -0.17 3.08 10 8 5 4.13 2.72 1 9 5 1.79 1.31 3 9 5 0.50 2.25 5 9 5 1.97 2.53 7 9 5 0.73 -1.29 9 9 5 -0.84 -7.87 0 10 5 -3.00 -1.02 2 10 5 0.25 -1.23 4 10 5 -2.25 -1.96 6 10 5 -0.45 -1.04 8 10 5 -1.08 1.34 1 11 5 2.73 0.43 3 11 5 1.32 -1.86 5 11 5 -0.73 1.44 7 11 5 -1.08 0.82 0 12 5 -3.25 0.13 2 12 5 -1.10 1.37 4 12 5 -0.31 -0.08 6 12 5 3.82 -1.89 1 13 5 0.07 3.10 3 13 5 0.75 -1.48 5 13 5 -0.33 2.44 0 14 5 1.62 0.00 2 14 5 0.31 -1.78 0 0 6 -8.54 0.36 2 0 6 -7.66 -0.07 4 0 6 -16.31 0.24 6 0 6 -4.27 -0.27 8 0 6 -0.47 -0.13 10 0 6 -5.08 -0.09 12 0 6 -3.36 0.05 1 1 6 -1.12 -7.57 3 1 6 7.75 2.81 5 1 6 5.69 6.68 7 1 6 -0.35 1.30 9 1 6 -0.02 0.05 11 1 6 4.21 0.88 13 1 6 3.66 -1.08 0 2 6 7.31 0.01 2 2 6 8.59 2.81 4 2 6 -0.31 -10.79 6 2 6 3.02 -5.19 8 2 6 2.60 0.13 10 2 6 -1.12 -2.89 12 2 6 -0.66 1.28 1 3 6 -1.73 -3.03 3 3 6 -6.65 4.16 5 3 6 -2.89 6.93 7 3 6 -1.10 -1.29 9 3 6 0.94 1.57 11 3 6 -1.90 0.14 0 4 6 -13.00 1.36 2 4 6 0.12 2.35 4 4 6 2.22 -3.93 6 4 6 -2.07 2.15 8 4 6 -2.14 -0.70 10 4 6 -0.13 0.63 12 4 6 5.63 -0.61 1 5 6 8.80 -1.54 3 5 6 -0.68 4.41 5 5 6 2.89 -2.58 7 5 6 4.90 2.94 9 5 6 -0.92 1.73 11 5 6 -4.39 1.34 0 6 6 -4.52 -0.86 2 6 6 -1.86 -5.10 4 6 6 1.59 -1.31 6 6 6 -5.30 -0.71 8 6 6 -0.24 -6.19 10 6 6 5.91 0.73 1 7 6 -1.55 1.76 3 7 6 -3.46 1.36 5 7 6 -1.80 0.01 7 7 6 2.60 5.09 9 7 6 -4.70 -1.54 11 7 6 -2.26 -4.92 0 8 6 5.26 0.65 2 8 6 3.31 0.92 4 8 6 4.24 1.89 6 8 6 -0.66 -2.55 8 8 6 -1.51 -2.81 10 8 6 1.85 7.36 1 9 6 -1.26 -0.03 3 9 6 -1.77 -4.23 5 9 6 -1.43 -3.17 7 9 6 5.59 3.46 9 9 6 3.27 -0.52 0 10 6 -0.71 0.44 2 10 6 -0.95 4.85 4 10 6 6.25 6.06 6 10 6 -0.56 3.36 8 10 6 -6.48 -0.51 1 11 6 -2.27 -3.72 3 11 6 -6.70 -5.19 5 11 6 -9.64 -1.87 7 11 6 0.93 -5.37 0 12 6 4.42 -0.86 2 12 6 5.79 2.65 4 12 6 7.24 -2.26 6 12 6 5.76 3.29 1 13 6 -1.04 -1.52 3 13 6 -2.66 1.34 2 0 7 -0.49 19.51 4 0 7 0.07 -7.72 6 0 7 -0.14 5.68 8 0 7 0.16 5.07 10 0 7 0.03 -1.17 12 0 7 0.08 0.07 1 1 7 -4.89 -17.44 3 1 7 -6.59 5.66 5 1 7 0.65 3.65 7 1 7 2.19 -5.06 9 1 7 -2.50 1.32 11 1 7 1.33 -0.15 0 2 7 2.15 -0.28 2 2 7 10.58 -0.48 4 2 7 3.59 -12.40 6 2 7 -4.32 -1.11 8 2 7 -1.77 0.44 10 2 7 0.25 -2.22 12 2 7 -1.91 0.41 1 3 7 -4.02 -2.25 3 3 7 -8.43 5.07 5 3 7 4.22 4.27 7 3 7 2.37 -0.83 9 3 7 1.69 -1.01 11 3 7 2.11 1.52 0 4 7 -0.08 -0.01 2 4 7 7.21 3.91 4 4 7 -2.11 4.49 6 4 7 -3.12 -1.13 8 4 7 0.67 5.54 10 4 7 -1.53 0.05 12 4 7 -2.04 -5.78 1 5 7 -2.24 -0.59 3 5 7 -2.68 -7.35 5 5 7 6.12 -2.84 7 5 7 0.32 -3.08 9 5 7 0.12 -8.87 11 5 7 1.60 3.82 0 6 7 -0.32 -0.02 2 6 7 3.66 -1.31 4 6 7 -1.19 3.76 6 6 7 -5.39 -2.30 8 6 7 -2.66 13.22 10 6 7 -2.09 5.20 1 7 7 -0.80 4.81 3 7 7 -4.53 1.92 5 7 7 3.49 3.67 7 7 7 4.00 -4.41 9 7 7 6.84 -8.21 11 7 7 0.41 1.14 0 8 7 0.61 -0.21 2 8 7 0.59 -5.15 4 8 7 2.85 -2.31 6 8 7 -1.95 -0.37 8 8 7 -5.63 1.41 10 8 7 -4.95 -3.29 1 9 7 2.59 1.62 3 9 7 0.07 1.04 5 9 7 -2.46 -0.39 7 9 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5 11 10 -6.21 2.10 7 11 10 -1.39 1.23 9 11 10 2.18 0.33 0 12 10 5.15 -0.60 2 12 10 2.60 -1.48 4 12 10 1.56 -2.72 6 12 10 0.83 -0.03 8 12 10 -0.33 0.47 1 13 10 -1.61 0.49 3 13 10 0.42 3.56 5 13 10 1.01 0.01 7 13 10 -0.06 -0.41 0 14 10 0.25 0.65 2 14 10 -1.10 -0.08 4 14 10 -0.43 -0.40 1 15 10 -0.06 -0.43 12 0 11 0.11 -0.18 11 1 11 -0.32 -0.99 13 1 11 1.29 -0.16 12 2 11 -0.77 1.63 11 3 11 -2.96 -0.62 13 3 11 -0.36 0.08 10 4 11 0.86 0.62 12 4 11 0.65 -1.98 11 5 11 0.59 0.29 10 6 11 -1.76 0.99 12 6 11 0.06 -0.85 9 7 11 0.38 -1.07 11 7 11 0.07 1.45 8 8 11 0.93 -1.35 10 8 11 -0.53 -1.91 7 9 11 0.67 4.25 9 9 11 0.60 1.41 6 10 11 -2.80 -4.32 8 10 11 -0.42 -1.43 3 11 11 0.02 -0.51 5 11 11 1.79 1.11 7 11 11 1.68 1.75 9 11 11 -0.79 -0.34 0 12 11 -4.05 0.03 2 12 11 -2.75 -3.32 4 12 11 -0.07 -1.33 6 12 11 -0.88 0.22 1 13 11 2.80 0.58 3 13 11 0.78 1.41 5 13 11 -0.78 -0.45 0 14 11 -1.06 0.03 2 14 11 -0.79 0.60 10 0 12 -2.13 -0.08 12 0 12 -3.14 -0.07 11 1 12 1.89 1.55 13 1 12 0.97 -0.14 10 2 12 -1.26 -1.41 12 2 12 -0.21 -0.58 11 3 12 -0.25 1.26 10 4 12 0.80 -0.80 12 4 12 -0.93 -0.78 9 5 12 -0.61 1.03 11 5 12 0.53 0.33 8 6 12 -0.48 -0.42 10 6 12 0.19 -0.05 9 7 12 1.24 1.00 11 7 12 -0.42 -0.73 8 8 12 0.21 -2.38 10 8 12 0.16 0.68 5 9 12 -1.13 -0.28 7 9 12 -0.83 0.34 9 9 12 -1.58 0.18 4 10 12 -0.20 0.07 6 10 12 -2.23 0.44 8 10 12 2.00 1.19 1 11 12 4.42 1.76 3 11 12 2.67 0.04 5 11 12 2.37 0.74 7 11 12 0.14 -1.79 0 12 12 -4.00 0.44 2 12 12 -3.68 0.95 4 12 12 -2.05 1.10 6 12 12 -0.02 0.62 1 13 12 1.08 -0.34 3 13 12 1.08 -2.62 10 0 13 -0.04 1.66 12 0 13 0.00 0.78 9 1 13 -0.46 -4.25 11 1 13 0.83 0.05 10 2 13 -2.00 3.01 12 2 13 -0.47 -1.25 9 3 13 -0.48 -2.52 11 3 13 1.78 -0.21 8 4 13 1.95 1.06 10 4 13 0.43 -0.67 9 5 13 -1.96 1.30 11 5 13 -0.11 1.47 8 6 13 0.33 -1.60 10 6 13 -0.29 -2.14 7 7 13 1.08 2.95 9 7 13 1.37 1.28 6 8 13 0.06 -1.35 8 8 13 -0.89 -0.20 3 9 13 0.96 0.02 5 9 13 0.11 -0.64 7 9 13 -0.22 -1.91 9 9 13 -0.03 -0.82 0 10 13 1.83 -0.04 2 10 13 0.89 -0.36 4 10 13 -0.27 -0.79 6 10 13 0.78 2.14 8 10 13 -0.12 1.34 1 11 13 -1.48 -1.28 3 11 13 -0.94 -0.24 5 11 13 -1.05 -0.91 0 12 13 1.27 0.29 2 12 13 0.85 1.56 4 12 13 1.12 1.20 1 13 13 0.12 -0.17 0 0 14 7.34 -0.24 8 0 14 1.76 0.03 10 0 14 1.16 0.00 9 1 14 -2.11 -0.29 11 1 14 -0.17 -0.89 8 2 14 -0.55 0.03 10 2 14 1.37 0.59 7 3 14 -0.95 1.32 9 3 14 0.00 -0.03 11 3 14 -0.29 0.75 8 4 14 0.20 0.36 10 4 14 -0.97 -1.02 7 5 14 -0.15 -0.26 9 5 14 0.21 -0.51 6 6 14 -0.71 -0.09 8 6 14 1.27 0.62 10 6 14 -0.53 0.29 5 7 14 -1.23 -1.13 7 7 14 -0.10 -0.31 9 7 14 -1.19 -0.09 2 8 14 0.11 -1.72 4 8 14 1.69 0.84 6 8 14 -0.76 1.15 8 8 14 0.29 1.18 1 9 14 2.91 0.98 3 9 14 -0.55 2.26 5 9 14 0.51 -1.14 7 9 14 0.69 -1.11 0 10 14 -2.58 -0.04 2 10 14 -0.42 0.26 4 10 14 -0.70 0.05 6 10 14 1.18 0.17 1 11 14 -0.14 -1.97 3 11 14 -0.07 -0.62 5 11 14 -1.06 -0.33 0 12 14 -0.54 0.16 2 12 14 0.44 0.19 8 0 15 0.06 5.68 10 0 15 0.10 -0.74 7 1 15 1.01 -6.88 9 1 15 0.30 -0.31 6 2 15 1.98 0.92 8 2 15 -1.22 1.77 10 2 15 0.76 -1.43 7 3 15 -0.83 0.33 9 3 15 0.50 0.40 6 4 15 0.29 0.97 8 4 15 -0.97 -0.83 5 5 15 0.02 -3.30 7 5 15 1.47 0.27 9 5 15 0.89 0.74 4 6 15 -0.57 4.03 6 6 15 0.89 2.27 8 6 15 -1.03 -0.63 1 7 15 -1.50 -0.75 3 7 15 -0.12 -2.46 5 7 15 -1.98 -2.04 7 7 15 -0.51 -2.00 0 8 15 0.18 -0.35 2 8 15 1.70 0.67 4 8 15 1.69 -0.82 6 8 15 0.66 1.08 1 9 15 -1.21 -0.39 3 9 15 -2.64 0.58 5 9 15 -0.24 0.58 0 10 15 0.21 0.26 2 10 15 1.73 -0.12 4 10 15 1.07 0.53 1 11 15 0.50 0.91 0 0 16 -0.47 0.35 4 0 16 1.24 0.08 6 0 16 -1.94 -0.18 8 0 16 2.36 -0.06 1 1 16 -0.20 -2.10 5 1 16 0.78 0.38 7 1 16 -1.03 1.65 9 1 16 -1.26 0.53 0 2 16 3.10 0.15 4 2 16 1.92 0.61 6 2 16 -0.51 -0.36 8 2 16 2.12 -1.11 3 3 16 0.72 -1.28 5 3 16 -0.40 -0.62 7 3 16 -1.54 -0.51 9 3 16 -0.41 0.71 0 4 16 3.55 -0.04 2 4 16 -1.59 -0.28 4 4 16 -0.09 -0.02 6 4 16 1.79 1.22 8 4 16 1.01 -0.24 1 5 16 -2.06 2.12 3 5 16 0.41 0.94 5 5 16 -1.39 -0.78 7 5 16 -2.50 -0.38 0 6 16 -0.36 0.03 2 6 16 1.10 -2.77 4 6 16 0.00 0.38 6 6 16 1.89 1.19 1 7 16 2.05 0.56 3 7 16 -0.44 0.60 5 7 16 0.53 -0.95 0 8 16 -1.60 0.08 2 8 16 -0.83 1.78 4 8 16 0.05 0.15 1 9 16 -0.33 -1.49 3 9 16 -0.35 -1.50 0 10 16 1.03 0.12 2 0 17 -0.04 1.79 4 0 17 0.08 1.54 6 0 17 -0.07 -3.75 8 0 17 0.05 -0.10 1 1 17 -3.78 1.11 3 1 17 -1.42 -2.01 5 1 17 -0.14 0.85 7 1 17 -0.62 1.19 0 2 17 3.48 -0.06 2 2 17 1.04 -1.61 4 2 17 0.24 0.33 6 2 17 -0.34 1.19 1 3 17 0.91 1.30 3 3 17 0.67 0.78 5 3 17 0.56 -0.63 7 3 17 0.52 -1.56 0 4 17 -2.74 0.07 2 4 17 -0.50 -0.08 4 4 17 -0.33 -0.90 6 4 17 -0.04 1.66 1 5 17 1.00 -0.61 3 5 17 -0.90 1.78 5 5 17 0.31 -0.60 0 6 17 -0.97 0.16 2 6 17 0.75 -0.84 4 6 17 -0.26 -1.30 1 7 17 0.11 -0.54 3 7 17 -0.13 0.25 0 8 17 -0.06 -0.01 2 8 17 -0.48 0.93 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 290122) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.226 529 148 ' ' 2 0.500 0.000 0.172 529 148 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL DJO_04_005C_0m_d.res in C222(1) CELL 12.7040 13.5350 14.9210 90.00 90.00 90.00 SPGR C2221 # Solvent Accessible Volume = 1056 # Electrons Found in S.A.V. = 296 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 1.000 0.281 0.759 ! 3.42 eA-3 C102 0.177 0.403 0.703 ! 2.58 eA-3 C103 1.000 0.297 0.242 ! 2.35 eA-3 C104 0.994 0.500 0.501 ! 2.29 eA-3 C105 0.936 0.440 0.892 ! 2.21 eA-3 C106 0.325 0.044 0.781 ! 2.15 eA-3 C107 0.614 0.142 0.303 ! 1.85 eA-3 C108 0.486 0.033 0.933 ! 1.83 eA-3 C109 0.428 0.217 0.217 ! 1.82 eA-3 C110 0.438 0.074 0.012 ! 1.69 eA-3 C111 0.074 0.416 0.437 ! 1.66 eA-3 C112 0.529 0.035 0.059 ! 1.66 eA-3 C113 0.453 0.180 0.813 ! 1.56 eA-3 C114 0.389 0.076 0.815 ! 1.47 eA-3 C115 0.500 0.047 0.252 ! 1.47 eA-3 C116 0.395 0.023 0.138 ! 1.38 eA-3 C117 0.616 0.045 0.305 ! 1.36 eA-3 C118 0.208 0.388 0.310 ! 1.36 eA-3 C119 0.381 0.099 0.142 ! 1.36 eA-3 C120 0.816 0.459 0.812 ! 1.30 eA-3 C121 0.054 0.375 0.656 ! 1.30 eA-3 C122 0.467 0.017 0.380 ! 1.26 eA-3 C123 0.038 0.266 0.676 ! 1.26 eA-3 Q124 0.501 0.453-0.009 ! 1.24 eA-3 C125 0.050 0.405 0.682 ! 1.23 eA-3 Q126 0.159 0.387 0.526 ! 1.20 eA-3 Q127 0.971 0.207 0.770 ! 1.18 eA-3 C128 0.377 0.149 0.811 ! 1.17 eA-3 Q129 0.379 0.437 0.006 ! 1.14 eA-3 C130 0.050 0.390 0.369 ! 1.14 eA-3 C131 0.017 0.393 0.595 ! 1.13 eA-3 Q132 0.500 0.500 0.750 ! 1.05 eA-3 C133 0.396 0.116 0.879 ! 0.97 eA-3 Q134 0.421 0.148 0.284 ! 0.88 eA-3 Q135 0.864 0.222 0.774 ! 0.87 eA-3 Q136 0.420 0.327 0.499 ! 0.86 eA-3 Q137 0.371 0.505 0.267 ! 0.84 eA-3 Q138 0.550 0.176 0.561 ! 0.84 eA-3 Q139 0.027 0.235 0.504 ! 0.83 eA-3 C140 0.934 0.504 0.213 ! 0.83 eA-3 Q141 0.776 0.021 0.684 ! 0.82 eA-3 Q142 0.075 0.451 0.015 ! 0.77 eA-3 Q143 0.828 0.402 0.296 ! 0.76 eA-3 Q144 0.219 0.269 0.728 ! 0.76 eA-3 Q145 1.000 0.187 0.254 ! 0.76 eA-3 Q146 0.565 0.500 0.000 ! 0.75 eA-3 Q147 0.649 0.375 0.503 ! 0.74 eA-3 Q148 0.935 0.188 0.460 ! 0.73 eA-3 C149 0.520 0.062 0.800 ! 0.73 eA-3 C150 0.400 0.045 0.702 ! 0.71 eA-3 Q151 0.834 0.293 0.817 ! 0.71 eA-3 Q152 0.634 0.016 0.440 ! 0.70 eA-3 Q153 0.206 0.038 0.232 ! 0.70 eA-3 C154 0.044 0.403 0.782 ! 0.66 eA-3 Q155 0.030 0.357 0.093 ! 0.64 eA-3 Q156 0.234 0.351 0.707 ! 0.63 eA-3 Q157 0.517 0.493 0.389 ! 0.62 eA-3 Q158 0.342 0.299 0.501 ! 0.62 eA-3 Q159 0.361 0.182 0.074 ! 0.60 eA-3 Q160 0.344 0.171 0.753 ! 0.59 eA-3 Q161 0.398 0.098 0.483 ! 0.59 eA-3 Q162 0.094 0.501 0.905 ! 0.59 eA-3 C163 0.081 0.502 0.200 ! 0.58 eA-3 Q164 0.239 0.403 0.499 ! 0.58 eA-3 Q165 0.076 0.064 0.758 ! 0.58 eA-3 Q166 0.426 0.066 0.640 ! 0.58 eA-3 Q167 0.954 0.412 0.654 ! 0.56 eA-3 Q168 0.925 0.408 0.596 ! 0.55 eA-3 Q169 0.355 0.441 0.490 ! 0.55 eA-3 Q170 0.154 0.302 0.964 ! 0.55 eA-3 Q171 0.933 0.072 0.231 ! 0.53 eA-3 Q172 0.560 0.226 0.157 ! 0.53 eA-3 Q173 0.645 0.218 0.971 ! 0.53 eA-3 Q174 0.598 0.411 0.750 ! 0.52 eA-3 Q175 0.796 0.467 0.144 ! 0.51 eA-3 ) ; _shelx_fab_checksum 7451 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, 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 Zn1 Zn 0.55190(13) 0.500000 0.500000 0.0265(6) Uani 1 2 d S T P . . Si1 Si 0.500000 0.5011(10) 0.750000 0.0399(11) Uani 1 2 d S T P . . F1 F 0.5455(5) 0.5041(12) 0.6438(3) 0.060(2) Uani 1 1 d . . . . . F2 F 0.5893(14) 0.5883(10) 0.7728(6) 0.078(6) Uani 1 1 d . . . . . F3 F 0.4146(13) 0.4144(10) 0.7192(7) 0.069(4) Uani 1 1 d . . . . . N2 N 0.9273(7) 0.8967(6) 0.5035(16) 0.045(3) Uani 1 1 d D . . . . H2 H 0.952(4) 0.916(5) 0.443(3) 0.055 Uiso 1 1 d D U . . . C1 C 0.8313(8) 0.9474(8) 0.502(2) 0.064(4) Uani 1 1 d . . . . . H1A H 0.792136 0.928386 0.557032 0.077 Uiso 1 1 calc R U . . . H1B H 0.790417 0.922648 0.450510 0.077 Uiso 1 1 calc DR U . . . C2 C 0.9435(10) 0.7952(8) 0.514(2) 0.087(7) Uani 1 1 d D . . . . H2A H 0.970172 0.782814 0.575421 0.105 Uiso 1 1 calc R U . . . H2B H 0.998557 0.773577 0.471399 0.105 Uiso 1 1 calc DR U . . . C5 C 0.7232(10) 0.6283(9) 0.5784(8) 0.056(5) Uani 1 1 d G . . . . H5 H 0.699226 0.599477 0.632745 0.067 Uiso 1 1 calc R U . . . C4 C 0.8101(10) 0.6907(9) 0.5787(11) 0.074(6) Uani 1 1 d DG . . . . H4 H 0.845509 0.704542 0.633366 0.089 Uiso 1 1 calc R U . . . C3 C 0.8451(6) 0.7328(6) 0.4992(14) 0.074(4) Uani 1 1 d G . . . . C7 C 0.7932(11) 0.7125(9) 0.4192(11) 0.085(6) Uani 1 1 d DG . . . . H7 H 0.817130 0.741280 0.364866 0.102 Uiso 1 1 calc R U . . . C6 C 0.7063(11) 0.6501(8) 0.4189(8) 0.061(5) Uani 1 1 d G . . . . H6 H 0.670848 0.636216 0.364243 0.073 Uiso 1 1 calc R U . . . N1 N 0.6713(4) 0.6080(4) 0.4984(10) 0.0276(18) Uani 1 1 d G . . . . 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 Zn1 0.0287(11) 0.0290(10) 0.0218(9) 0.002(2) 0.000 0.000 Si1 0.047(3) 0.053(3) 0.0195(19) 0.000 0.0027(17) 0.000 F1 0.051(4) 0.101(6) 0.028(3) 0.002(7) 0.012(3) -0.037(11) F2 0.098(14) 0.111(11) 0.025(6) -0.033(7) 0.017(7) -0.032(10) F3 0.061(11) 0.073(9) 0.075(9) -0.008(7) 0.015(8) -0.029(8) N2 0.031(5) 0.028(5) 0.077(8) -0.004(14) -0.015(15) 0.005(4) C1 0.038(7) 0.047(6) 0.109(11) -0.01(2) 0.02(2) -0.001(6) C2 0.042(8) 0.056(9) 0.16(2) -0.016(15) -0.012(18) -0.025(7) C5 0.055(10) 0.056(10) 0.056(8) -0.021(8) -0.006(8) -0.015(8) C4 0.063(12) 0.054(11) 0.106(11) -0.013(11) -0.019(11) -0.025(9) C3 0.056(8) 0.039(7) 0.126(10) -0.016(15) 0.014(14) -0.007(6) C7 0.076(15) 0.070(12) 0.108(11) 0.001(12) 0.027(12) -0.037(11) C6 0.076(13) 0.054(10) 0.054(8) 0.005(8) 0.021(9) -0.027(9) N1 0.027(4) 0.023(4) 0.032(4) 0.010(8) -0.006(9) 0.011(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 '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 F1 Zn1 F1 175.7(3) . 4_566 ? F1 Zn1 H2 60.7(11) 4_566 5_445 ? F1 Zn1 H2 116.0(11) . 5_445 ? N2 Zn1 F1 88.8(7) 8_466 . ? N2 Zn1 F1 88.0(7) 8_466 4_566 ? N2 Zn1 F1 88.8(7) 5_445 4_566 ? N2 Zn1 F1 88.0(7) 5_445 . ? N2 Zn1 N2 82.9(4) 5_445 8_466 ? N2 Zn1 H2 28.1(8) 5_445 5_445 ? N2 Zn1 H2 83.5(15) 8_466 5_445 ? N1 Zn1 F1 92.0(6) . 4_566 ? N1 Zn1 F1 91.2(10) 4_566 4_566 ? N1 Zn1 F1 91.2(5) . . ? N1 Zn1 F1 92.0(10) 4_566 . ? N1 Zn1 N2 177.4(4) . 5_445 ? N1 Zn1 N2 177.4(6) 4_566 8_466 ? N1 Zn1 N2 94.6(3) . 8_466 ? N1 Zn1 N2 94.6(4) 4_566 5_445 ? N1 Zn1 H2 152.6(12) . 5_445 ? N1 Zn1 H2 94.0(16) 4_566 5_445 ? N1 Zn1 N1 87.9(5) . 4_566 ? F1 Si1 F1 177.2(14) 3_656 . ? F2 Si1 F1 86.6(7) 3_656 3_656 ? F2 Si1 F1 91.4(6) . 3_656 ? F2 Si1 F1 91.4(6) 3_656 . ? F2 Si1 F1 86.6(7) . . ? F2 Si1 F2 90.2(13) . 3_656 ? F3 Si1 F1 93.0(8) . 3_656 ? F3 Si1 F1 88.9(6) 3_656 3_656 ? F3 Si1 F1 88.9(6) . . ? F3 Si1 F1 93.0(8) 3_656 . ? F3 Si1 F2 175.6(7) 3_656 3_656 ? F3 Si1 F2 90.0(4) 3_656 . ? F3 Si1 F2 175.6(7) . . ? F3 Si1 F2 90.0(4) . 3_656 ? F3 Si1 F3 90.2(12) 3_656 . ? Si1 F1 Zn1 161.9(3) . . ? Zn1 N2 H2 64(4) 5 . ? C1 N2 Zn1 109.2(6) . 5 ? C1 N2 H2 98(3) . . ? C2 N2 Zn1 122.8(7) . 5 ? C2 N2 H2 108(4) . . ? C2 N2 C1 127.7(11) . . ? N2 C1 C1 119.4(6) . 4_576 ? N2 C1 H1A 107.5 . . ? N2 C1 H1B 107.5 . . ? C1 C1 H1A 107.5 4_576 . ? C1 C1 H1B 107.5 4_576 . ? H1A C1 H1B 107.0 . . ? N2 C2 H2A 108.8 . . ? N2 C2 H2B 108.8 . . ? N2 C2 C3 114.0(10) . . ? H2A C2 H2B 107.7 . . ? C3 C2 H2A 108.8 . . ? C3 C2 H2B 108.8 . . ? C4 C5 H5 120.0 . . ? C4 C5 N1 120.0 . . ? N1 C5 H5 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 C5 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C3 C2 111.4(15) . . ? C4 C3 C7 120.0 . . ? C7 C3 C2 128.6(16) . . ? C3 C7 H7 120.0 . . ? C3 C7 C6 120.0 . . ? C6 C7 H7 120.0 . . ? C7 C6 H6 120.0 . . ? N1 C6 C7 120.0 . . ? N1 C6 H6 120.0 . . ? C5 N1 Zn1 118.0(8) . . ? C6 N1 Zn1 121.6(8) . . ? C6 N1 C5 120.0 . . ? 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 Zn1 F1 2.148(5) . ? Zn1 F1 2.148(5) 4_566 ? Zn1 N2 2.113(9) 5_445 ? Zn1 N2 2.113(9) 8_466 ? Zn1 H2 1.91(8) 5_445 ? Zn1 N1 2.106(5) . ? Zn1 N1 2.106(10) 4_566 ? Si1 F1 1.687(5) 3_656 ? Si1 F1 1.687(5) . ? Si1 F2 1.671(16) . ? Si1 F2 1.671(16) 3_656 ? Si1 F3 1.663(15) . ? Si1 F3 1.663(15) 3_656 ? N2 H2 1.00(3) . ? N2 C1 1.399(12) . ? N2 C2 1.399(10) . ? C1 C1 1.42(2) 4_576 ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.525(13) . ? C5 H5 0.9500 . ? C5 C4 1.3900 . ? C5 N1 1.3900 . ? C4 H4 0.9500 . ? C4 C3 1.3900 . ? C3 C7 1.3900 . ? C7 H7 0.9500 . ? C7 C6 1.3900 . ? C6 H6 0.9500 . ? C6 N1 1.3900 . ? 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 Zn1 N2 C1 C1 1(5) 5 . . 4_576 ? Zn1 N2 C2 C3 -170.3(15) 5 . . . ? F2 Si1 F1 Zn1 -54(3) 3_656 . . . ? F2 Si1 F1 Zn1 -144(3) . . . . ? F3 Si1 F1 Zn1 36(3) . . . . ? F3 Si1 F1 Zn1 126(3) 3_656 . . . ? N2 C2 C3 C4 -111(2) . . . . ? N2 C2 C3 C7 72(2) . . . . ? C1 N2 C2 C3 16(5) . . . . ? C2 N2 C1 C1 175(3) . . . 4_576 ? C2 C3 C7 C6 177.3(10) . . . . ? C5 C4 C3 C2 -177.8(8) . . . . ? C5 C4 C3 C7 0.0 . . . . ? C4 C5 N1 Zn1 172.9(5) . . . . ? C4 C5 N1 C6 0.0 . . . . ? C4 C3 C7 C6 0.0 . . . . ? C3 C7 C6 N1 0.0 . . . . ? C7 C6 N1 Zn1 -172.6(4) . . . . ? C7 C6 N1 C5 0.0 . . . . ? N1 C5 C4 C3 0.0 . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.53427 2 0.46573