#------------------------------------------------------------------------------ #$Date: 2021-10-06 19:16:10 +0300 (Wed, 06 Oct 2021) $ #$Revision: 269784 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/81/7158169.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_7158169 loop_ _publ_author_name 'Lai, Huifang' 'Xu, Jiexin' 'Lin, Jin' 'Zha, Daijun' _publ_section_title ; Copper-promoted direct amidation of isoindolinone scaffolds by sodium persulfate. ; _journal_issue 35 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 7621 _journal_page_last 7626 _journal_paper_doi 10.1039/d1ob01054a _journal_volume 19 _journal_year 2021 _chemical_formula_moiety 'C12 H12 N2 O2' _chemical_formula_sum 'C12 H12 N2 O2' _chemical_formula_weight 216.24 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_Int_Tables_number 14 _audit_creation_date 2021-02-28 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-03-01 deposited with the CCDC. 2021-07-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.446(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.806(3) _cell_length_b 11.637(3) _cell_length_c 9.954(3) _cell_measurement_reflns_used 2624 _cell_measurement_temperature 293.1500 _cell_measurement_theta_max 27.4855 _cell_measurement_theta_min 2.1547 _cell_volume 1094.8(5) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _diffrn_ambient_temperature 293.15 _diffrn_measured_fraction_theta_full 0.9972 _diffrn_measured_fraction_theta_max 0.9972 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_unetI/netI 0.0290 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 8554 _diffrn_reflns_theta_full 27.4844 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.59 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.3119 _exptl_crystal_description Prism _exptl_crystal_F_000 456.2227 _refine_diff_density_max 0.1982 _refine_diff_density_min -0.2286 _refine_diff_density_rms 0.0412 _refine_ls_d_res_high 0.7700 _refine_ls_d_res_low 7.8608 _refine_ls_goodness_of_fit_ref 1.0483 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 21 _refine_ls_number_parameters 145 _refine_ls_number_reflns 2504 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0483 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0459 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1310 _refine_ls_wR_factor_ref 0.1413 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 7 _reflns_limit_h_min -12 _reflns_limit_k_max 15 _reflns_limit_k_min 0 _reflns_limit_l_max 12 _reflns_limit_l_min -7 _reflns_number_gt 1717 _reflns_number_total 2504 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL a in P2(1)/n CELL 0.71073 9.806 11.6365 9.9538 90 105.446 90 ZERR 4 0.003 0.0033 0.0032 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 48 48 8 8 L.S. 4 PLAN 5 TEMP -100 CONF GRID BOND HFIX 147 -1.2 N3 MORE -1 BOND $H fmap 2 acta MERG 2 WGHT 0.079399 0 FVAR 0.940944 REM REM REM O1 4 0.01512 0.55720 0.83470 11.00000 0.09407 0.05277 0.04579 = -0.00636 0.02437 -0.02082 N2 3 0.14306 0.80198 1.20182 11.00000 0.06075 0.05225 0.03792 = 0.00063 0.01115 -0.00036 N3 3 0.10373 0.63236 1.05488 11.00000 0.07675 0.04920 0.04164 = 0.00124 0.02360 -0.00994 AFIX 43 H3 2 0.05671 0.58772 1.09822 11.00000 -1.20000 AFIX 0 C4 1 0.08968 0.62574 0.91634 11.00000 0.06511 0.04461 0.04113 = 0.00212 0.01889 -0.00024 C5 1 0.18279 0.71555 0.88389 11.00000 0.05396 0.05102 0.04179 = 0.00254 0.01525 -0.00293 C6 1 0.20353 0.71982 1.12659 11.00000 0.05807 0.05404 0.03795 = 0.00292 0.01188 0.00158 AFIX 13 H6 2 0.28607 0.68153 1.19237 11.00000 -1.20000 AFIX 0 O7 4 0.24425 0.72920 1.41750 11.00000 0.11665 0.12324 0.04098 = 0.01411 0.01447 0.03417 C8 1 0.20918 0.74443 0.75733 11.00000 0.06510 0.06323 0.04180 = 0.00188 0.01872 -0.00707 AFIX 43 H8 2 0.16331 0.70532 0.67373 11.00000 -1.20000 AFIX 0 C9 1 0.16948 0.79983 1.34190 11.00000 0.07200 0.07682 0.04096 = -0.00588 0.01341 -0.00489 C10 1 0.25050 0.77109 1.00599 11.00000 0.05247 0.06018 0.04152 = 0.00194 0.01255 -0.00525 C11 1 0.30430 0.83185 0.75774 11.00000 0.07036 0.08021 0.04873 = 0.00525 0.02268 -0.01689 AFIX 43 H11 2 0.32469 0.85367 0.67318 11.00000 -1.20000 AFIX 0 C12 1 0.04628 0.89135 1.13440 11.00000 0.09508 0.06712 0.06601 = 0.00549 0.01518 0.02290 AFIX 23 H12a 2 0.09179 0.94346 1.08067 11.00000 -1.20000 H12b 2 -0.03973 0.85792 1.07066 11.00000 -1.20000 AFIX 0 C13 1 0.37031 0.88808 0.88047 11.00000 0.07538 0.08659 0.06310 = -0.00028 0.02379 -0.03313 AFIX 43 H13 2 0.43465 0.94858 0.87803 11.00000 -1.20000 AFIX 0 C14 1 0.34536 0.85878 1.00643 11.00000 0.06918 0.08405 0.05176 = -0.00470 0.01321 -0.02561 AFIX 43 H14 2 0.39176 0.89754 1.09012 11.00000 -1.20000 AFIX 0 C15 1 0.01030 0.95474 1.25330 11.00000 0.10277 0.06842 0.09815 = -0.01434 0.02718 0.00779 AFIX 23 H15a 2 0.03773 1.03661 1.25319 11.00000 -1.20000 H15b 2 -0.09260 0.95046 1.24420 11.00000 -1.20000 AFIX 0 C16 1 0.09118 0.89763 1.38485 11.00000 0.11508 0.09389 0.06852 = -0.02405 0.03204 0.00514 AFIX 23 H16a 2 0.02590 0.86896 1.43790 11.00000 -1.20000 H16b 2 0.15824 0.95238 1.44417 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0 0.575 0.833333 11 0.05 0.2 Q2 1 0.125 0.675 0.888889 11 0.05 0.17 Q3 1 0.28125 0.775 1.027778 11 0.05 0.17 Q4 1 0 0.9 1.027778 11 0.05 0.17 Q5 1 0.09375 0.925 1.388889 11 0.05 0.16 Q6 1 0.15625 0.775 1.166667 11 0.05 0.16 Q7 1 0.125 0.9 1.5 11 0.05 0.16 Q8 1 0.21875 0.725 0.944444 11 0.05 0.16 Q9 1 0 0.95 1.25 11 0.05 0.16 Q10 1 0.09375 0.625 1.055556 11 0.05 0.15 Q11 1 0.15625 0.725 0.805556 11 0.05 0.14 Q12 1 -0.03125 1.05 1.277778 11 0.05 0.14 Q13 1 0.34375 0.85 0.833333 11 0.05 0.13 Q14 1 0.34375 0.95 1.083333 11 0.05 0.13 Q15 1 0.3125 0.925 0.888889 11 0.05 0.13 Q16 1 0.125 1.075 1.194444 11 0.05 0.12 Q17 1 0.28125 0.9 1 11 0.05 0.12 Q18 1 0.21875 0.575 1.111111 11 0.05 0.12 Q19 1 0.40625 1 0.888889 11 0.05 0.12 Q20 1 0.0625 0.9 1.138889 11 0.05 0.11 REM The information below was added by Olex2. REM REM R1 = 0.0459 for 1717 Fo > 4sig(Fo) and 0.0666 for all 2504 data REM 145 parameters refined using 0 restraints REM Highest difference peak 0.1982, deepest hole -0.2286 REM Mean Shift 0.0000, Max Shift 0.0000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0666 REM R1_gt = 0.0459 REM wR_ref = 0.1413 REM GOOF = 1.0483 REM Shift_max = 0.0000 REM Shift_mean = 0.0000 REM Reflections_all = 2504 REM Reflections_gt = 1717 REM Parameters = 145 REM Hole = -0.2286 REM Peak = 0.1982 REM Flack = n/a ; _cod_data_source_file d1ob01054a2.cif _cod_data_source_block 2-lactam-isoindolinone _cod_depositor_comments 'Adding full bibliography for 7158168--7158169.cif.' _cod_original_cell_volume 1094.8(6) _cod_original_sg_symbol_Hall '-P 2ybc (x-z,y,z)' _cod_database_code 7158169 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups 2.a Ternary CH refined with riding coordinates: C6(H6) 2.b Secondary CH2 refined with riding coordinates: C12(H12a,H12b), C15(H15a,H15b), C16(H16a,H16b) 2.c Aromatic/amide H refined with riding coordinates: N3(H3), C8(H8), C11(H11), C13(H13), C14(H14) ; _iucr_refine_fcf_details ; data_2-lactam-isoindolinone_CCDC1 _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2ybc (x-z,y,z)' _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2ybc (x-z,y,z)' _symmetry_Int_Tables_number 14 _cell_length_a 9.806(3) _cell_length_b 11.637(3) _cell_length_c 9.954(3) _cell_angle_alpha 90 _cell_angle_beta 105.446(4) _cell_angle_gamma 90 _cell_volume 1094.8(6) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -12 0 0 0.660 1.220 2.282 30.398 o -12 0 2 1.319 2.338 3.185 15.585 o -12 0 4 5.020 7.692 4.202 8.861 o -12 0 6 14.971 10.504 3.863 9.857 o -12 1 0 1.724 1.134 1.537 66.597 o -12 1 1 0.054 0.207 1.569 64.363 o -12 1 2 23.497 22.619 2.683 14.951 o -12 1 3 1.403 2.047 1.886 44.337 o -12 1 4 5.602 4.112 1.834 44.869 o -12 1 5 1.107 0.516 1.778 49.987 o -12 1 6 2.907 1.827 1.109 124.634 o -12 1 7 0.061 1.104 1.905 43.627 o -12 2 0 0.006 1.160 1.746 51.912 o -12 2 1 9.090 8.386 2.506 23.381 o -12 2 2 4.138 2.952 1.943 40.999 o -12 2 3 0.004 0.746 1.921 42.910 o -12 2 4 0.090 1.046 1.866 45.476 o -12 2 5 0.482 0.814 1.764 50.879 o -12 2 6 4.379 4.378 1.552 62.570 o -12 2 7 8.704 7.925 2.217 29.516 o -12 3 0 0.519 1.867 2.046 37.789 o -12 3 1 0.151 0.716 1.589 62.733 o -12 3 2 1.586 2.944 1.691 54.879 o -12 3 3 4.704 5.066 2.352 27.889 o -12 3 4 2.374 2.375 2.077 36.413 o -12 3 5 1.290 1.309 1.373 83.507 o -12 3 6 1.978 2.127 1.289 93.902 o -12 4 1 2.261 1.010 1.044 142.544 o -12 4 2 0.011 0.844 1.253 100.788 o -12 4 3 0.609 0.456 1.000 157.981 o -12 4 4 0.034 0.248 1.248 101.635 o -12 4 5 2.480 3.309 1.281 93.800 o -12 5 3 0.738 0.912 1.083 134.691 o -11 0 -3 0.600 1.220 2.315 29.518 o -11 0 -1 19.829 19.483 4.213 7.841 o -11 0 1 0.005 -0.181 2.180 33.329 o -11 0 3 17.116 17.778 3.739 9.978 o -11 0 5 28.881 24.453 4.721 5.860 o -11 0 7 0.260 1.012 0.853 216.997 o -11 0 9 1.058 3.083 3.580 12.336 o -11 1 -3 16.941 12.709 2.005 28.577 o -11 1 -2 0.053 0.385 1.381 83.043 o -11 1 -1 1.696 1.079 1.431 76.790 o -11 1 0 1.603 1.259 1.533 67.031 o -11 1 1 2.507 1.120 1.881 44.451 o -11 1 2 0.360 1.601 1.626 59.830 o -11 1 3 2.917 3.905 1.859 44.953 o -11 1 4 1.341 1.818 1.936 42.090 o -11 1 5 33.642 40.800 2.471 11.085 o -11 1 6 0.086 0.651 1.070 138.267 o -11 1 7 5.510 3.392 1.101 116.635 o -11 1 8 5.898 5.748 1.828 44.513 o -11 1 9 13.588 13.652 2.486 21.549 o -11 2 -3 0.373 0.474 1.864 45.586 o -11 2 -2 4.085 3.755 1.843 45.305 o -11 2 -1 4.079 3.653 1.211 101.256 o -11 2 0 5.298 5.609 1.311 83.216 o -11 2 1 0.473 1.573 1.223 105.524 o -11 2 2 1.208 0.908 0.957 171.417 o -11 2 3 12.350 12.501 1.525 48.043 o -11 2 4 1.728 2.807 1.609 60.559 o -11 2 5 34.462 32.757 1.805 15.080 o -11 2 6 7.612 5.946 2.301 28.230 o -11 2 7 4.100 3.365 1.371 80.267 o -11 2 8 3.333 2.069 1.035 140.890 o -11 2 9 0.178 0.514 0.463 736.610 o -11 3 -2 3.369 3.469 1.283 92.073 o -11 3 -1 0.007 -0.176 0.951 175.173 o -11 3 0 6.887 6.118 1.339 76.551 o -11 3 1 0.625 0.532 0.961 171.225 o -11 3 2 0.988 1.379 1.244 101.812 o -11 3 3 4.936 4.582 1.438 71.534 o -11 3 4 0.261 1.244 1.145 120.632 o -11 3 5 2.437 1.529 0.785 245.818 o -11 3 6 2.254 2.427 1.176 111.741 o -11 3 7 0.013 1.173 0.830 229.469 o -11 3 8 0.778 0.586 0.544 529.737 o -11 4 -2 0.321 0.499 1.417 78.862 o -11 4 -1 0.265 1.418 1.153 118.993 o -11 4 0 2.988 3.090 1.111 122.679 o -11 4 1 1.603 1.148 1.026 148.525 o -11 4 2 0.921 1.375 1.193 110.686 o -11 4 3 0.000 0.516 1.124 125.397 o -11 4 4 3.466 4.404 1.426 74.620 o -11 4 5 5.208 4.505 1.301 85.632 o -11 4 6 1.603 1.197 1.009 153.391 o -11 4 7 0.230 0.064 0.577 474.840 o -11 4 8 0.004 -0.027 0.589 457.014 o -11 5 -1 0.014 0.355 1.180 113.667 o -11 5 0 0.995 0.617 1.036 146.801 o -11 5 1 0.108 0.732 1.373 84.041 o -11 5 2 1.468 1.019 1.061 139.252 o -11 5 3 0.429 0.088 1.220 106.397 o -11 5 4 1.206 0.533 0.911 189.241 o -11 5 5 0.152 1.414 0.969 168.452 o -11 5 6 0.825 0.363 0.887 200.569 o -11 5 7 1.163 0.907 0.812 237.498 o -11 6 0 5.651 6.309 1.591 57.635 o -11 6 1 0.051 0.914 1.043 145.434 o -11 6 2 0.287 0.852 1.067 138.921 o -11 6 3 1.418 2.576 1.380 82.329 o -11 6 4 1.409 1.674 1.410 79.138 o -11 6 5 0.856 0.764 0.966 168.849 o -11 6 6 0.480 1.195 0.913 189.406 o -11 7 1 0.362 1.070 1.091 132.747 o -11 7 2 0.700 0.466 1.109 128.445 o -11 7 3 0.583 1.050 1.167 116.037 o -11 7 4 0.491 1.868 1.128 123.847 o -11 7 5 1.552 0.997 1.247 101.094 o -10 0 -4 6.059 2.575 1.807 46.349 o -10 0 -2 51.649 60.460 4.461 4.094 o -10 0 0 4.275 4.439 2.236 30.936 o -10 0 2 2.126 2.105 1.195 108.776 o -10 0 4 2.605 2.459 1.203 106.424 o -10 0 6 159.922 173.916 6.557 0.741 o -10 0 8 0.000 0.557 0.514 597.991 o -10 0 10 16.116 14.152 2.724 17.739 o -10 1 -4 14.632 12.188 1.641 40.642 o -10 1 -3 1.452 1.299 1.051 141.661 o -10 1 -2 3.414 4.176 1.155 111.633 o -10 1 -1 20.396 20.180 1.705 28.743 o -10 1 0 1.283 1.348 1.005 155.110 o -10 1 1 14.260 16.383 2.084 27.524 o -10 1 2 1.487 2.129 1.285 94.793 o -10 1 3 0.676 1.433 1.348 86.893 o -10 1 4 9.973 9.149 1.188 78.995 o -10 1 5 0.218 0.455 1.169 115.902 o -10 1 6 3.081 1.770 0.605 386.372 o -10 1 7 0.022 0.419 0.341 1360.560 o -10 1 8 11.467 10.251 2.300 26.137 o -10 1 9 0.519 0.633 0.445 791.213 o -10 1 10 0.013 0.527 0.777 262.567 o -10 2 -4 1.546 1.925 1.166 114.953 o -10 2 -3 0.623 1.109 1.081 134.984 o -10 2 -2 22.575 22.546 1.932 22.810 o -10 2 -1 0.114 1.082 1.198 110.339 o -10 2 0 0.247 1.436 1.223 105.760 o -10 2 1 9.094 9.643 1.517 55.690 o -10 2 2 1.296 1.615 1.305 92.269 o -10 2 3 3.474 5.169 1.986 39.135 o -10 2 4 26.455 26.830 1.587 22.716 o -10 2 5 4.567 2.742 1.454 71.600 o -10 2 6 47.168 43.727 2.918 7.242 o -10 2 7 1.995 1.863 0.836 219.050 o -10 2 8 18.720 18.163 2.672 17.021 o -10 2 9 10.391 8.823 2.060 32.612 o -10 2 10 9.840 8.717 1.933 36.830 o -10 3 -4 0.598 0.938 1.246 101.830 o -10 3 -3 0.418 0.300 1.326 90.058 o -10 3 -2 0.654 0.837 1.220 106.215 o -10 3 -1 9.103 9.214 1.518 55.944 o -10 3 0 0.090 1.095 1.135 122.844 o -10 3 1 53.013 50.902 2.663 6.506 o -10 3 2 10.044 10.480 1.395 60.912 o -10 3 3 6.474 9.703 3.091 15.974 o -10 3 4 0.427 0.182 0.941 178.518 o -10 3 5 0.069 -0.027 1.456 74.671 o -10 3 6 0.014 0.622 0.504 623.521 o -10 3 7 0.723 0.468 0.553 513.239 o -10 3 8 0.130 0.481 0.558 507.767 o -10 3 9 2.358 1.467 1.036 143.843 o -10 3 10 2.635 2.067 1.226 102.765 o -10 4 -4 0.106 1.835 1.326 89.964 o -10 4 -3 1.722 1.543 1.678 55.914 o -10 4 -2 1.524 1.120 1.043 143.975 o -10 4 -1 3.457 3.718 1.292 90.643 o -10 4 0 1.103 1.926 1.276 96.600 o -10 4 1 49.417 49.554 2.481 7.338 o -10 4 2 17.610 18.362 1.843 29.293 o -10 4 3 24.662 32.633 7.293 2.736 o -10 4 4 6.596 5.134 1.259 86.954 o -10 4 5 0.188 0.994 1.032 148.647 o -10 4 6 0.577 0.668 0.649 374.181 o -10 4 7 0.422 0.656 0.737 290.992 o -10 4 8 21.791 23.499 2.312 18.633 o -10 4 9 0.728 1.116 0.732 292.974 o -10 5 -3 2.187 1.559 1.588 62.184 o -10 5 -2 0.025 -0.472 1.505 69.909 o -10 5 -1 0.960 1.060 1.257 99.898 o -10 5 0 1.963 2.111 1.171 113.396 o -10 5 1 3.512 3.483 1.329 85.858 o -10 5 2 6.541 4.340 1.431 70.100 o -10 5 3 3.609 3.769 1.250 96.109 o -10 5 4 0.343 0.344 1.124 125.277 o -10 5 5 0.462 0.650 0.834 227.194 o -10 5 6 1.375 1.340 0.759 269.439 o -10 5 7 1.121 1.247 0.705 313.619 o -10 5 8 3.113 1.742 1.060 135.606 o -10 5 9 19.075 21.729 2.436 18.751 o -10 6 -3 1.263 3.305 2.000 39.353 o -10 6 -2 2.423 2.654 1.932 41.985 o -10 6 -1 0.002 0.229 1.008 155.712 o -10 6 0 0.002 1.285 1.373 83.903 o -10 6 1 2.906 2.016 1.067 134.129 o -10 6 2 1.679 3.001 1.685 55.259 o -10 6 3 3.123 3.357 1.534 65.496 o -10 6 4 0.647 -0.056 0.904 193.382 o -10 6 5 6.289 5.668 1.296 82.772 o -10 6 6 0.005 1.485 0.929 183.025 o -10 6 7 0.039 -0.216 0.927 184.386 o -10 6 8 0.499 0.981 0.881 203.340 o -10 7 -2 0.273 1.610 1.861 45.669 o -10 7 -1 0.049 -0.389 1.819 47.889 o -10 7 0 1.657 2.252 1.614 60.294 o -10 7 1 4.438 4.906 1.386 77.092 o -10 7 2 0.515 1.014 1.037 146.946 o -10 7 3 2.851 4.451 2.819 19.754 o -10 7 4 4.350 3.547 1.142 112.414 o -10 7 5 2.140 3.176 1.191 108.719 o -10 7 6 0.022 0.825 0.859 214.599 o -10 7 7 0.338 0.500 0.778 261.132 o -10 8 -1 1.099 1.681 1.779 49.883 o -10 8 0 0.790 1.263 1.038 146.259 o -10 8 1 0.636 0.780 1.136 122.422 o -10 8 2 1.330 2.386 1.128 122.667 o -10 8 3 2.289 2.295 1.313 90.196 o -10 8 4 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3.413 1.073 131.322 o -8 5 8 19.721 18.127 2.366 19.994 o -8 5 9 2.130 2.076 0.728 284.042 o -8 5 10 0.620 0.884 0.651 370.944 o -8 6 -6 0.023 1.414 1.597 62.061 o -8 6 -5 12.700 16.215 3.619 11.070 o -8 6 -4 0.461 1.470 1.959 41.243 o -8 6 -3 0.927 1.562 2.000 39.525 o -8 6 -2 0.073 0.462 1.096 131.867 o -8 6 -1 0.002 0.925 1.306 92.785 o -8 6 0 4.279 3.618 1.316 86.282 o -8 6 1 73.980 84.816 3.143 3.311 o -8 6 2 2.980 2.741 1.256 97.066 o -8 6 3 7.353 5.109 1.220 89.760 o -8 6 4 11.508 13.715 1.797 37.953 o -8 6 5 14.540 13.268 2.180 26.363 o -8 6 6 0.081 0.728 0.892 198.853 o -8 6 7 1.306 3.254 1.182 111.375 o -8 6 8 0.005 0.459 0.710 313.709 o -8 6 9 8.153 7.172 1.698 48.455 o -8 6 10 0.865 1.124 0.752 277.087 o -8 7 -5 1.024 2.341 2.038 38.005 o -8 7 -4 0.236 1.362 1.035 147.554 o -8 7 -3 1.936 2.915 1.706 53.806 o -8 7 -2 0.016 1.582 1.908 43.471 o -8 7 -1 0.120 0.976 1.119 126.305 o -8 7 0 54.670 52.740 2.674 6.198 o -8 7 1 89.842 81.304 3.735 2.568 o -8 7 2 39.661 40.907 5.824 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5.265 6.381 1.392 74.096 o -8 9 4 13.354 17.080 1.796 34.675 o -8 9 5 5.758 7.056 1.301 81.847 o -8 9 6 0.061 0.168 0.880 204.382 o -8 9 7 2.554 2.349 0.912 181.858 o -8 9 8 3.410 3.660 1.233 99.183 o -8 10 -2 8.607 8.519 2.971 17.042 o -8 10 -1 0.130 0.570 1.953 41.533 o -8 10 0 3.724 4.135 1.406 76.459 o -8 10 1 26.440 27.052 2.160 17.329 o -8 10 2 2.502 2.040 1.197 107.996 o -8 10 3 0.159 0.676 0.822 234.415 o -8 10 4 1.726 1.925 1.035 145.048 o -8 10 5 4.027 3.244 0.961 156.490 o -8 10 6 0.517 1.214 1.087 133.562 o -8 10 7 5.920 7.804 2.206 30.835 o -8 11 -1 2.403 3.756 2.061 36.823 o -8 11 0 0.207 0.158 2.078 36.667 o -8 11 1 5.535 6.284 1.323 80.793 o -8 11 2 9.547 12.417 1.975 34.455 o -8 11 3 0.797 2.299 1.026 148.921 o -8 11 4 2.998 3.062 1.169 111.161 o -8 11 5 3.496 4.721 2.136 33.987 o -7 0 -5 102.489 122.436 8.516 1.073 o -7 0 -3 1.225 2.333 1.227 104.097 o -7 0 -1 24.031 23.910 1.790 23.181 o -7 0 1 187.420 191.430 4.658 0.643 o -7 0 3 88.182 70.205 2.333 3.297 o -7 0 5 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5 41.621 32.943 1.483 13.589 o -2 10 6 0.324 1.368 1.589 62.668 o -2 10 7 14.893 16.221 2.298 23.416 o -2 10 8 1.163 1.689 0.779 255.959 o -2 10 9 1.089 2.028 1.199 109.233 o -2 11 -1 3.607 3.465 0.880 185.436 o -2 11 0 94.999 97.549 3.180 2.328 o -2 11 1 38.586 43.148 2.368 10.057 o -2 11 2 10.192 11.500 1.382 60.409 o -2 11 3 8.549 9.498 1.437 61.830 o -2 11 4 0.342 0.999 0.630 397.258 o -2 11 5 21.537 21.700 1.846 24.952 o -2 11 6 2.860 2.037 1.104 125.631 o -2 11 7 4.685 2.237 0.860 190.049 o -2 11 8 12.477 12.759 1.964 32.624 o -2 12 -1 1.328 1.857 0.900 192.246 o -2 12 0 10.266 10.506 1.235 71.954 o -2 12 1 25.137 29.632 10.341 1.422 o -2 12 2 14.568 13.529 1.566 42.498 o -2 12 3 0.736 1.043 0.758 273.674 o -2 12 4 7.571 10.813 1.900 38.812 o -2 12 5 0.455 0.853 0.745 284.086 o -2 12 6 0.185 1.287 0.972 167.215 o -2 12 7 0.833 0.964 0.737 288.863 o -2 13 -1 7.468 7.287 1.823 43.156 o -2 13 0 30.817 30.872 2.354 13.730 o -2 13 1 23.296 26.685 5.456 4.723 o -2 13 2 11.582 14.206 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56.729 o 2 0 8 84.166 86.573 4.981 2.252 o 2 0 10 45.083 35.431 3.445 6.911 o 2 1 2 7.884 8.861 1.047 104.165 o 2 1 3 11.572 10.303 0.461 158.975 o 2 1 4 70.789 74.932 2.939 3.819 o 2 1 5 32.009 39.090 1.489 16.387 o 2 1 6 28.861 28.743 2.389 14.472 o 2 1 7 76.659 72.082 2.523 3.775 o 2 1 8 98.725 90.962 3.669 2.208 o 2 1 9 4.529 3.828 1.765 48.982 o 2 1 10 6.325 7.316 1.813 44.403 o 2 1 11 7.681 11.381 2.164 30.543 o 2 2 2 421.993 447.405 2.015 0.135 o 2 2 3 9.816 12.607 0.592 146.893 o 2 2 4 90.086 79.183 1.325 3.241 o 2 2 5 123.060 118.504 2.356 1.605 o 2 2 6 15.626 15.116 1.895 31.073 o 2 2 7 72.227 70.157 2.625 4.045 o 2 2 8 40.862 39.919 2.603 9.239 o 2 2 9 0.059 1.391 2.050 37.672 o 2 2 10 0.024 0.007 1.399 80.880 o 2 2 11 3.371 3.718 1.657 56.144 o 2 3 2 5.045 7.094 0.477 364.830 o 2 3 3 220.946 240.095 2.266 0.479 o 2 3 4 4.116 0.282 0.933 171.802 o 2 3 5 25.767 20.226 1.448 27.767 o 2 3 6 45.588 34.809 2.297 9.660 o 2 3 7 179.208 160.905 4.088 0.770 o 2 3 8 7.827 6.986 1.645 51.658 o 2 3 9 0.039 0.965 1.883 44.642 o 2 3 10 11.098 13.785 2.288 25.789 o 2 3 11 9.813 13.179 2.586 21.285 o 2 4 2 106.894 113.349 1.789 2.026 o 2 4 3 3.414 3.801 0.416 627.603 o 2 4 4 203.065 227.890 4.155 0.530 o 2 4 5 249.071 259.052 8.855 0.330 o 2 4 6 39.276 44.071 2.319 9.953 o 2 4 7 194.457 197.201 13.168 0.383 o 2 4 8 0.118 1.152 1.057 141.558 o 2 4 9 1.473 2.586 2.102 35.672 o 2 4 10 0.270 0.964 1.396 81.157 o 2 4 11 4.144 5.312 1.849 44.656 o 2 5 2 235.864 275.099 3.441 0.393 o 2 5 3 43.072 39.489 1.738 11.251 o 2 5 4 280.211 287.531 5.125 0.299 o 2 5 5 88.540 88.174 3.349 2.618 o 2 5 6 35.519 36.502 2.615 10.602 o 2 5 7 32.033 34.288 2.235 13.453 o 2 5 8 5.232 4.868 1.465 68.502 o 2 5 9 0.099 0.295 0.685 337.796 o 2 5 10 0.860 1.633 1.658 57.480 o 2 5 11 1.009 2.214 1.818 47.717 o 2 6 2 167.486 165.174 3.716 0.838 o 2 6 3 45.706 39.570 1.806 10.364 o 2 6 4 21.904 21.855 0.924 40.882 o 2 6 5 13.983 18.680 1.658 37.061 o 2 6 6 77.774 93.171 2.938 3.048 o 2 6 7 84.603 90.468 3.685 2.604 o 2 6 8 24.041 23.035 1.930 21.791 o 2 6 9 0.577 0.587 0.992 160.563 o 2 6 10 0.684 0.851 1.335 88.665 o 2 7 2 124.667 128.901 2.915 1.457 o 2 7 3 0.008 1.151 0.775 263.246 o 2 7 4 2.414 1.983 1.169 113.278 o 2 7 5 40.299 37.091 2.335 10.451 o 2 7 6 51.158 40.421 2.282 8.131 o 2 7 7 20.889 27.786 2.440 16.952 o 2 7 8 7.361 6.586 1.577 56.469 o 2 7 9 0.258 0.560 1.077 136.336 o 2 7 10 6.068 6.760 2.586 22.820 o 2 8 2 1.626 1.392 0.606 414.077 o 2 8 3 241.267 238.408 9.209 0.353 o 2 8 4 66.351 60.930 2.277 5.036 o 2 8 5 22.576 20.047 1.518 29.989 o 2 8 6 0.074 0.148 0.794 251.422 o 2 8 7 15.790 17.005 3.163 13.581 o 2 8 8 42.993 41.899 2.998 7.746 o 2 8 9 9.790 10.156 2.104 31.387 o 2 9 2 14.278 12.399 1.075 67.963 o 2 9 3 343.199 355.700 7.633 0.193 o 2 9 4 0.726 0.997 0.774 262.348 o 2 9 5 2.513 1.969 1.329 87.960 o 2 9 6 15.412 18.748 1.631 36.137 o 2 9 7 36.430 39.864 1.922 12.573 o 2 9 8 8.372 7.888 1.832 41.887 o 2 9 9 0.000 0.766 0.942 178.245 o 2 10 2 3.196 3.190 0.756 248.992 o 2 10 3 22.133 16.638 1.357 35.674 o 2 10 4 59.053 57.481 1.963 6.223 o 2 10 5 9.187 9.526 1.630 49.439 o 2 10 6 19.375 19.368 1.955 25.593 o 2 10 7 0.673 0.845 0.437 815.605 o 2 10 8 6.414 5.631 1.462 66.648 o 2 11 2 8.268 10.320 1.294 72.662 o 2 11 3 7.970 6.050 1.214 87.414 o 2 11 4 22.050 17.951 1.321 35.648 o 2 11 5 5.736 5.709 1.364 76.640 o 2 11 6 2.752 1.843 0.743 268.699 o 2 11 7 2.248 1.855 1.180 111.535 o 2 12 2 2.862 2.529 0.742 264.474 o 2 12 3 0.083 1.063 0.813 239.456 o 2 12 4 14.049 13.530 2.082 28.541 o 2 12 5 10.367 10.768 2.480 23.133 o 2 12 6 21.939 24.767 3.131 12.084 o 2 13 2 2.046 2.309 1.650 57.599 o 2 13 3 0.010 1.257 1.436 76.796 o 2 13 4 0.007 0.288 0.971 167.844 o 2 13 5 7.099 4.058 1.406 71.658 o 2 14 2 0.193 1.223 1.566 64.546 o 2 14 3 1.157 1.745 1.376 83.163 o 3 0 3 317.172 386.205 10.143 0.190 o 3 0 5 0.948 0.337 0.688 331.663 o 3 0 7 132.374 126.229 7.121 1.004 o 3 0 9 110.231 120.694 6.720 1.250 o 3 0 11 4.774 5.591 2.959 17.760 o 3 1 3 2.859 2.519 0.537 470.752 o 3 1 4 295.117 306.898 4.320 0.272 o 3 1 5 13.825 14.356 1.355 51.530 o 3 1 6 93.820 84.810 2.236 2.779 o 3 1 7 342.495 348.636 10.735 0.183 o 3 1 8 60.501 59.863 2.638 5.302 o 3 1 9 20.699 19.393 2.212 21.166 o 3 1 10 2.253 3.027 2.092 35.852 o 3 1 11 6.303 8.503 2.263 29.149 o 3 2 3 1903.800 2146.990 21.695 0.006 o 3 2 4 328.381 342.465 4.798 0.219 o 3 2 5 0.304 1.006 0.524 573.776 o 3 2 6 6.358 7.646 1.043 114.860 o 3 2 7 1.381 0.898 0.921 184.648 o 3 2 8 236.169 245.362 9.912 0.345 o 3 2 9 28.540 26.840 2.397 14.830 o 3 2 10 0.438 1.254 1.402 80.424 o 3 2 11 2.850 2.898 1.813 47.445 o 3 3 3 14.468 15.058 0.706 85.421 o 3 3 4 14.901 10.974 0.717 94.299 o 3 3 5 6.684 6.800 1.403 70.270 o 3 3 6 4.994 4.475 1.250 92.734 o 3 3 7 68.947 70.436 2.875 4.096 o 3 3 8 84.538 86.502 2.708 2.983 o 3 3 9 3.075 1.976 1.062 134.979 o 3 3 10 1.208 1.568 1.312 91.383 o 3 3 11 0.032 0.389 1.465 73.791 o 3 4 3 542.662 609.719 7.639 0.076 o 3 4 4 9.002 6.350 0.489 241.807 o 3 4 5 2.723 1.919 1.138 118.894 o 3 4 6 27.880 22.959 1.812 20.770 o 3 4 7 1.946 2.717 1.102 127.261 o 3 4 8 1.144 0.067 1.125 124.841 o 3 4 9 29.159 29.207 1.901 17.640 o 3 4 10 4.274 6.218 2.045 36.551 o 3 5 3 343.651 371.872 8.141 0.186 o 3 5 4 14.098 11.264 0.687 101.366 o 3 5 5 119.978 124.883 3.744 1.477 o 3 5 6 62.204 57.111 2.470 5.427 o 3 5 7 90.391 88.857 3.386 2.538 o 3 5 8 10.118 12.650 1.848 37.942 o 3 5 9 2.573 2.670 1.285 93.455 o 3 5 10 5.282 5.070 1.790 46.927 o 3 6 3 6.228 6.332 0.885 153.691 o 3 6 4 45.798 36.957 2.636 8.550 o 3 6 5 12.356 9.240 1.729 41.728 o 3 6 6 239.855 239.118 5.909 0.399 o 3 6 7 3.817 3.160 1.089 124.854 o 3 6 8 0.042 0.963 1.232 104.217 o 3 6 9 13.386 13.148 2.095 28.760 o 3 6 10 3.279 5.604 1.494 67.822 o 3 7 3 27.519 25.703 1.580 22.419 o 3 7 4 6.216 5.562 0.694 223.423 o 3 7 5 76.938 76.453 2.688 3.568 o 3 7 6 79.798 79.876 3.242 3.125 o 3 7 7 6.078 6.108 1.264 86.509 o 3 7 8 2.530 3.998 1.104 124.106 o 3 7 9 2.978 2.015 1.264 96.436 o 3 8 3 38.966 39.577 2.281 10.645 o 3 8 4 109.572 111.883 3.198 1.821 o 3 8 5 0.017 0.028 0.816 237.624 o 3 8 6 35.667 41.425 2.159 11.674 o 3 8 7 2.645 2.247 1.216 104.247 o 3 8 8 4.533 5.149 1.734 50.279 o 3 8 9 2.310 1.777 1.240 101.108 o 3 9 3 13.050 13.137 0.999 76.259 o 3 9 4 89.366 83.972 3.525 2.606 o 3 9 5 19.404 18.802 1.456 35.632 o 3 9 6 14.061 16.250 1.886 32.089 o 3 9 7 1.211 1.978 1.264 98.258 o 3 9 8 2.327 2.697 1.182 110.312 o 3 10 3 1.378 2.073 0.903 190.210 o 3 10 4 9.892 6.825 1.389 65.278 o 3 10 5 0.346 0.347 0.528 567.361 o 3 10 6 0.549 1.660 0.792 250.225 o 3 10 7 0.628 0.177 1.169 115.670 o 3 10 8 6.763 6.712 2.028 35.986 o 3 11 3 0.076 0.587 1.446 75.767 o 3 11 4 3.770 4.029 1.382 79.069 o 3 11 5 1.976 2.460 1.160 115.201 o 3 11 6 2.197 3.008 1.165 113.502 o 3 11 7 3.014 4.139 1.397 78.256 o 3 12 3 0.752 2.693 1.728 52.801 o 3 12 4 5.046 4.569 1.107 115.022 o 3 12 5 0.001 0.524 0.832 228.827 o 3 12 6 0.285 1.367 1.019 152.098 o 3 13 3 0.527 0.965 1.393 81.442 o 3 13 4 0.000 1.083 1.561 64.943 o 4 0 4 11.622 21.555 1.705 36.721 o 4 0 6 1.358 0.850 1.057 140.661 o 4 0 8 0.387 1.333 2.248 31.330 o 4 0 10 4.713 5.749 2.575 23.314 o 4 1 4 96.270 114.982 2.331 2.209 o 4 1 5 5.208 4.240 1.052 125.966 o 4 1 6 197.665 192.049 4.833 0.598 o 4 1 7 5.386 5.766 1.616 56.511 o 4 1 8 0.341 0.956 1.851 46.222 o 4 1 9 0.256 2.261 1.787 49.535 o 4 1 10 7.691 13.913 2.537 22.499 o 4 2 4 1.670 1.467 0.777 255.493 o 4 2 5 3.616 4.421 0.779 225.694 o 4 2 6 24.298 28.430 2.119 18.321 o 4 2 7 119.638 137.622 3.777 1.392 o 4 2 8 11.988 11.460 1.702 41.946 o 4 2 9 34.225 37.906 3.019 9.296 o 4 2 10 4.060 4.510 2.130 34.060 o 4 3 4 42.261 43.910 1.482 11.518 o 4 3 5 28.487 29.826 1.507 20.979 o 4 3 6 11.843 10.591 1.453 53.983 o 4 3 7 1.987 2.421 1.233 102.186 o 4 3 8 3.138 2.768 1.112 122.443 o 4 3 9 3.976 3.911 1.687 53.795 o 4 3 10 1.112 0.818 1.508 69.460 o 4 4 4 1.249 1.099 0.656 360.453 o 4 4 5 2.592 3.796 1.363 82.688 o 4 4 6 17.796 21.509 2.203 22.192 o 4 4 7 14.929 14.420 1.940 30.822 o 4 4 8 46.917 45.688 2.460 8.044 o 4 4 9 5.240 4.680 1.508 65.021 o 4 4 10 3.572 5.709 2.308 29.110 o 4 5 4 0.015 0.790 0.453 768.848 o 4 5 5 17.534 20.413 1.873 27.963 o 4 5 6 74.234 71.262 3.071 3.662 o 4 5 7 12.711 12.327 1.702 40.650 o 4 5 8 5.014 3.347 1.092 120.175 o 4 5 9 0.403 0.880 0.930 182.704 o 4 5 10 10.031 12.334 3.513 12.114 o 4 6 4 43.416 34.010 1.359 13.115 o 4 6 5 67.988 71.276 2.942 4.088 o 4 6 6 2.078 2.786 1.042 141.461 o 4 6 7 0.052 0.259 1.044 145.211 o 4 6 8 1.967 0.523 0.852 213.954 o 4 6 9 2.205 1.769 1.006 152.392 o 4 7 4 131.582 127.548 3.805 1.304 o 4 7 5 2.012 2.032 1.071 135.128 o 4 7 6 0.003 0.808 0.849 219.493 o 4 7 7 14.713 12.935 1.656 39.604 o 4 7 8 4.860 6.213 1.744 49.170 o 4 7 9 2.102 2.397 1.338 86.939 o 4 8 4 40.254 34.486 1.988 11.983 o 4 8 5 13.748 17.253 3.035 14.918 o 4 8 6 1.888 2.322 0.963 166.214 o 4 8 7 19.034 20.194 3.392 11.408 o 4 8 8 0.174 -0.096 1.450 75.327 o 4 9 4 27.716 27.542 4.106 7.304 o 4 9 5 0.453 2.090 1.920 42.884 o 4 9 6 4.176 3.707 1.665 55.119 o 4 9 7 7.076 7.872 2.325 27.573 o 4 9 8 11.254 13.633 3.357 12.996 o 4 10 4 2.510 1.955 1.300 91.882 o 4 10 5 2.584 4.775 1.380 80.266 o 4 10 6 3.680 4.969 1.950 40.497 o 4 10 7 16.931 16.312 2.353 21.700 o 4 11 4 1.718 1.626 0.998 156.170 o 4 11 5 0.270 0.846 0.975 166.300 o 4 11 6 13.202 15.726 2.361 23.224 o 4 12 4 0.974 0.577 1.183 112.883 o 4 12 5 0.018 1.331 1.420 78.466 o 5 0 5 30.553 33.060 2.529 12.562 o 5 0 7 259.954 283.970 8.697 0.300 o 5 0 9 6.142 3.592 2.157 32.787 o 5 1 5 0.284 1.195 0.742 286.463 o 5 1 6 1.153 1.266 0.592 440.226 o 5 1 7 38.245 36.213 2.130 11.788 o 5 1 8 11.733 12.740 2.491 22.233 o 5 1 9 3.761 2.935 1.663 55.693 o 5 1 10 0.087 0.116 1.297 94.153 o 5 2 5 52.941 60.507 2.174 6.566 o 5 2 6 0.397 1.148 1.017 152.824 o 5 2 7 10.636 10.537 1.702 43.915 o 5 2 8 6.584 8.682 1.876 41.102 o 5 2 9 18.177 19.973 2.329 20.710 o 5 3 5 8.492 8.953 0.834 135.825 o 5 3 6 50.054 50.605 2.717 6.799 o 5 3 7 105.698 110.529 3.059 1.933 o 5 3 8 37.452 38.940 2.293 11.046 o 5 3 9 6.407 8.142 2.382 26.471 o 5 4 5 73.625 70.970 2.789 3.850 o 5 4 6 3.617 2.277 1.276 93.595 o 5 4 7 8.082 8.535 1.768 44.556 o 5 4 8 1.092 1.888 1.394 81.040 o 5 4 9 4.110 3.323 1.544 63.905 o 5 5 5 60.639 65.318 2.818 4.898 o 5 5 6 36.771 33.819 2.385 11.508 o 5 5 7 43.496 43.932 2.582 8.482 o 5 5 8 14.909 13.935 2.218 25.297 o 5 5 9 2.100 1.631 1.229 103.179 o 5 6 5 1.034 1.394 1.114 126.699 o 5 6 6 2.783 3.394 1.036 140.282 o 5 6 7 0.157 0.892 0.809 241.566 o 5 6 8 2.848 3.592 1.472 71.102 o 5 7 5 1.803 4.037 0.972 160.804 o 5 7 6 3.610 4.594 1.596 59.901 o 5 7 7 6.238 6.880 2.515 24.036 o 5 7 8 7.159 7.040 2.856 18.686 o 5 8 5 14.822 12.324 3.072 14.844 o 5 8 6 8.966 10.409 2.850 18.230 o 5 8 7 1.049 3.380 1.967 40.717 o 5 8 8 1.113 1.673 1.836 46.827 o 5 9 5 1.833 2.196 1.439 75.622 o 5 9 6 0.730 0.498 1.990 39.950 o 5 9 7 4.079 6.117 2.281 29.613 o 5 10 5 0.878 3.295 2.020 38.634 o 5 10 6 7.357 8.510 2.442 24.979 o 5 11 5 2.235 2.428 1.270 96.237 o 6 0 6 141.176 164.763 4.684 0.978 o 6 0 8 0.532 -0.565 1.988 40.070 o 6 1 6 4.865 4.868 1.548 62.194 o 6 1 7 11.713 12.394 2.021 31.790 o 6 1 8 3.484 2.916 1.491 69.093 o 6 1 9 0.030 0.915 1.297 94.037 o 6 2 6 12.197 13.910 1.968 32.309 o 6 2 7 27.236 33.627 2.049 16.438 o 6 2 8 3.337 1.738 1.545 65.018 o 6 2 9 0.001 0.333 1.316 91.466 o 6 3 6 2.124 1.536 1.012 151.242 o 6 3 7 8.205 7.895 1.761 45.077 o 6 3 8 2.685 1.751 1.350 85.201 o 6 3 9 3.536 3.755 2.282 29.953 o 6 4 6 12.718 12.881 1.714 39.945 o 6 4 7 0.001 1.123 1.020 151.963 o 6 4 8 8.130 7.243 1.772 44.924 o 6 5 6 3.201 2.821 0.856 199.730 o 6 5 7 0.748 1.133 0.870 207.980 o 6 5 8 0.062 0.791 1.353 86.481 o 6 6 6 0.149 1.764 1.258 99.826 o 6 6 7 8.904 8.134 2.762 19.552 o 6 6 8 2.129 2.368 1.606 60.659 o 6 7 6 7.811 9.524 2.843 18.573 o 6 7 7 3.584 3.757 2.332 28.673 o 6 8 6 1.526 0.950 1.189 111.214 o 6 8 7 1.123 2.885 2.290 30.097 o 6 9 6 2.068 4.922 2.656 22.270 o 7 0 7 17.348 17.495 2.801 16.236 o 7 1 7 0.087 0.674 1.326 90.010 o 7 1 8 3.836 1.507 1.346 84.708 o 7 2 7 30.886 29.604 3.580 8.484 o 7 2 8 1.547 2.714 1.597 61.536 o 7 3 7 7.299 5.664 1.462 65.284 o 7 3 8 0.978 0.804 1.152 118.847 o 7 4 7 4.616 6.141 2.400 26.720 o 7 5 7 12.399 13.930 3.227 13.816 o 7 6 7 1.518 1.891 1.696 54.753 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-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_refinement_flags_posn O1 O 0.01512(12) 0.55720(9) 0.83470(10) 0.0631(3) Uani 1.000000 . N2 N 0.14306(12) 0.80198(10) 1.20182(11) 0.0507(3) Uani 1.000000 . N3 N 0.10373(14) 0.63236(10) 1.05488(12) 0.0544(3) Uani 1.000000 . H3 H 0.05671(14) 0.58772(10) 1.09822(12) 0.0652(4) Uiso 1.000000 R C4 C 0.08968(16) 0.62574(11) 0.91634(14) 0.0494(4) Uani 1.000000 . C5 C 0.18279(15) 0.71555(12) 0.88389(14) 0.0484(4) Uani 1.000000 . C6 C 0.20353(15) 0.71982(12) 1.12659(14) 0.0502(4) Uani 1.000000 . H6 H 0.28607(15) 0.68153(12) 1.19237(14) 0.0602(4) Uiso 1.000000 R O7 O 0.24425(16) 0.72920(13) 1.41750(12) 0.0949(5) Uani 1.000000 . C8 C 0.20918(16) 0.74443(13) 0.75733(15) 0.0559(4) Uani 1.000000 . H8 H 0.16331(16) 0.70532(13) 0.67373(15) 0.0670(5) Uiso 1.000000 R C9 C 0.16948(18) 0.79983(15) 1.34190(17) 0.0636(5) Uani 1.000000 . C10 C 0.25050(15) 0.77109(12) 1.00599(15) 0.0514(4) Uani 1.000000 . C11 C 0.30430(17) 0.83185(15) 0.75774(17) 0.0651(5) Uani 1.000000 . H11 H 0.32469(17) 0.85367(15) 0.67318(17) 0.0781(5) Uiso 1.000000 R C12 C 0.0463(2) 0.89135(15) 1.13440(19) 0.0773(6) Uani 1.000000 . H12a H 0.0918(2) 0.94346(15) 1.08067(19) 0.0927(7) Uiso 1.000000 R H12b H -0.0397(2) 0.85792(15) 1.07066(19) 0.0927(7) Uiso 1.000000 R C13 C 0.37031(19) 0.88808(16) 0.88047(19) 0.0740(5) Uani 1.000000 . H13 H 0.43465(19) 0.94858(16) 0.87803(19) 0.0888(6) Uiso 1.000000 R C14 C 0.34536(18) 0.85878(15) 1.00643(18) 0.0689(5) Uani 1.000000 . H14 H 0.39176(18) 0.89754(15) 1.09012(18) 0.0827(6) Uiso 1.000000 R C15 C 0.0103(2) 0.95474(18) 1.2533(2) 0.0897(6) Uani 1.000000 . H15a H 0.0377(2) 1.03661(18) 1.2532(2) 0.1076(8) Uiso 1.000000 R H15b H -0.0926(2) 0.95046(18) 1.2442(2) 0.1076(8) Uiso 1.000000 R C16 C 0.0912(2) 0.89763(18) 1.3848(2) 0.0910(6) Uani 1.000000 . H16a H 0.0259(2) 0.86896(18) 1.4379(2) 0.1093(8) Uiso 1.000000 R H16b H 0.1582(2) 0.95238(18) 1.4442(2) 0.1093(8) Uiso 1.000000 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0941(8) 0.0528(6) 0.0458(6) -0.0208(6) 0.0244(5) -0.0064(5) N2 0.0607(7) 0.0522(7) 0.0379(7) -0.0004(6) 0.0111(5) 0.0006(5) N3 0.0767(8) 0.0492(7) 0.0416(7) -0.0099(6) 0.0236(6) 0.0012(5) C4 0.0651(9) 0.0446(7) 0.0411(8) -0.0002(7) 0.0189(6) 0.0021(6) C5 0.0540(8) 0.0510(8) 0.0418(8) -0.0029(7) 0.0153(6) 0.0025(6) C6 0.0581(8) 0.0540(8) 0.0379(7) 0.0016(7) 0.0119(6) 0.0029(6) O7 0.1166(11) 0.1232(12) 0.0410(7) 0.0342(10) 0.0145(7) 0.0141(7) C8 0.0651(9) 0.0632(9) 0.0418(8) -0.0071(8) 0.0187(7) 0.0019(7) C9 0.0720(10) 0.0768(11) 0.0410(9) -0.0049(9) 0.0134(7) -0.0059(8) C10 0.0525(8) 0.0602(8) 0.0415(8) -0.0053(7) 0.0126(6) 0.0019(6) C11 0.0704(10) 0.0802(11) 0.0487(9) -0.0169(9) 0.0227(8) 0.0053(8) C12 0.0951(14) 0.0671(11) 0.0660(12) 0.0229(10) 0.0152(10) 0.0055(8) C13 0.0754(11) 0.0866(12) 0.0631(11) -0.0331(10) 0.0238(8) -0.0003(9) C14 0.0692(10) 0.0840(12) 0.0518(10) -0.0256(9) 0.0132(8) -0.0047(8) C15 0.1028(15) 0.0684(12) 0.0982(16) 0.0078(11) 0.0272(12) -0.0143(11) C16 0.1151(16) 0.0939(14) 0.0685(13) 0.0051(13) 0.0320(11) -0.0240(11) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 C9 N2 C6 122.29(12) . . ? C12 N2 C6 123.20(12) . . ? C12 N2 C9 114.49(13) . . ? C6 N3 C4 114.31(11) . . ? N3 C4 O1 126.31(13) . . ? C5 C4 O1 127.33(13) . . ? C5 C4 N3 106.35(12) . . ? C8 C5 C4 129.95(13) . . ? C10 C5 C4 108.58(12) . . ? C10 C5 C8 121.44(13) . . ? N3 C6 N2 113.76(11) . . ? C10 C6 N2 113.90(12) . . ? C10 C6 N3 101.10(11) . . ? C11 C8 C5 117.61(14) . . ? O7 C9 N2 124.69(16) . . ? C16 C9 N2 108.00(15) . . ? C16 C9 O7 127.31(16) . . ? C6 C10 C5 109.65(12) . . ? C14 C10 C5 120.98(13) . . ? C14 C10 C6 129.38(14) . . ? C13 C11 C8 120.52(14) . . ? C15 C12 N2 104.38(15) . . ? C14 C13 C11 121.96(15) . . ? C13 C14 C10 117.48(15) . . ? C16 C15 C12 106.77(16) . . ? C15 C16 C9 106.30(16) . . ? 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 O1 C4 1.2306(16) . ? N2 C6 1.4363(18) . ? N2 C9 1.3488(19) . ? N2 C12 1.4468(19) . ? N3 C4 1.3510(18) . ? N3 C6 1.4598(18) . ? C4 C5 1.4790(19) . ? C5 C8 1.3930(19) . ? C5 C10 1.380(2) . ? C6 C10 1.518(2) . ? O7 C9 1.219(2) . ? C8 C11 1.379(2) . ? C9 C16 1.497(3) . ? C10 C14 1.380(2) . ? C11 C13 1.385(2) . ? C12 C15 1.514(3) . ? C13 C14 1.383(2) . ? C15 C16 1.494(3) . ?