#------------------------------------------------------------------------------ #$Date: 2019-11-29 03:34:01 +0200 (Fri, 29 Nov 2019) $ #$Revision: 244792 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125621.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_7125621 loop_ _publ_author_name 'Liu, Tianlin' 'Liao, Sicheng' 'Song, Siwei' 'Wang, Kangcai' 'Jin, Yunhe' 'Zhang, Qinghua' _publ_section_title ; Combination of gem-Dinitromethyl Functionality and 5-Amino-1,3,4-Oxadiazole Framework for Zwitterionic Energetic Materials ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC08182H _journal_year 2019 _chemical_formula_moiety 'C3 H2 K N5 O5' _chemical_formula_sum 'C3 H2 K N5 O5' _chemical_formula_weight 227.18 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _atom_sites_solution_primary dual _audit_creation_date 2017-03-25 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328) ; _audit_update_record ; 2019-06-27 deposited with the CCDC. 2019-11-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.057(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2767(11) _cell_length_b 7.5626(8) _cell_length_c 9.6783(10) _cell_measurement_reflns_used 3030 _cell_measurement_temperature 173 _cell_measurement_theta_max 27.503 _cell_measurement_theta_min 3.372 _cell_volume 735.59(13) _computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)' _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _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)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 173 _diffrn_measured_fraction_theta_full 0.9782 _diffrn_measured_fraction_theta_max 0.9782 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0190 _diffrn_reflns_av_unetI/netI 0.0209 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 5030 _diffrn_reflns_theta_full 27.5029 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.03 _exptl_absorpt_coefficient_mu 0.732 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6748 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0522 before and 0.0363 after correction. The Ratio of minimum to maximum transmission is 0.9050. The \l/2 correction factor is 0.0015.' _exptl_crystal_colour 'clear orangish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier orangish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 2.0512 _exptl_crystal_description block _exptl_crystal_F_000 457.1186 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.4383 _refine_diff_density_min -0.3301 _refine_diff_density_rms 0.0760 _refine_ls_d_res_high 0.7695 _refine_ls_d_res_low 10.0500 _refine_ls_goodness_of_fit_ref 1.0023 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 135 _refine_ls_number_reflns 1658 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0023 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_gt 0.0279 _refine_ls_shift/su_max 0.0008 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1117 _refine_ls_wR_factor_ref 0.1151 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 13 _reflns_limit_h_min -13 _reflns_limit_k_max 9 _reflns_limit_k_min 0 _reflns_limit_l_max 12 _reflns_limit_l_min 0 _reflns_number_gt 1527 _reflns_number_total 1658 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL a_a.res in P2(1)/c REM Old TITL REM SHELXT solution in P2(1)/c REM R1 0.088, Rweak 0.002, Alpha 0.014, Orientation as input REM Formula found by SHELXT: C8 N2 O3 K CELL 0.71073 10.2767 7.5626 9.6783 90 102.057 90 ZERR 4 0.0011 0.0008 0.001 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H K N O UNIT 12 8 4 20 20 L.S. 10 PLAN 20 TEMP -100.15 BOND $H FMAP 2 list 4 ACTA WGHT 0.1 FVAR 0.774273 REM REM REM K1 3 0.40549 0.39993 0.80938 11.00000 0.02225 0.02037 0.01719 = 0.00177 0.00440 0.00280 O5 5 0.14968 0.63294 0.16693 11.00000 0.01804 0.02002 0.01383 = 0.00171 0.00346 0.00362 O4 5 0.44434 0.72675 0.39895 11.00000 0.02666 0.02303 0.02227 = 0.00021 0.00971 -0.00616 O3 5 0.40449 0.63730 0.59910 11.00000 0.03048 0.02327 0.01383 = -0.00048 0.00008 -0.00529 O1 5 0.19382 0.43791 0.58414 11.00000 0.02551 0.03661 0.01821 = 0.00651 0.00572 -0.00330 O2 5 0.09679 0.36169 0.37219 11.00000 0.02753 0.03677 0.02492 = 0.00409 -0.00293 -0.01471 N2 4 0.37867 0.63322 0.46782 11.00000 0.01675 0.01367 0.01622 = 0.00051 0.00253 0.00180 N1 4 0.18807 0.43989 0.45522 11.00000 0.01756 0.02130 0.01807 = 0.00402 0.00009 -0.00010 N4 4 0.25043 0.49357 0.01631 11.00000 0.02179 0.02625 0.01522 = -0.00317 0.00331 -0.00117 N3 4 0.31428 0.44901 0.15620 11.00000 0.02092 0.02493 0.01643 = -0.00218 0.00289 0.00276 N5 4 0.06383 0.68020 -0.06937 11.00000 0.02610 0.02747 0.01548 = 0.00267 0.00244 0.00213 C2 1 0.25363 0.53235 0.23890 11.00000 0.01435 0.01725 0.01699 = 0.00082 0.00161 0.00044 C3 1 0.15432 0.59990 0.03026 11.00000 0.01752 0.01901 0.01338 = -0.00161 0.00405 -0.00550 C1 1 0.27917 0.52882 0.39205 11.00000 0.01664 0.01958 0.01498 = 0.00017 0.00206 -0.00165 H5a 2 0.00611 0.74384 -0.04372 11.00000 0.03657 H5b 2 0.05328 0.63972 -0.15824 11.00000 0.02728 HKLF 4 END Q1 1 0.277778 0.52 0.3125 11 0.05 0.44 Q2 1 0.25 0.48 0.4375 11 0.05 0.31 Q3 1 0.194444 0.58 0.21875 11 0.05 0.24 Q4 1 0.166667 0.52 0 11 0.05 0.24 Q5 1 0.277778 0.48 0.0625 11 0.05 0.22 Q6 1 0.333333 0.56 0.4375 11 0.05 0.22 Q7 1 -0.111111 0.68 -0.09375 11 0.05 0.21 Q8 1 0.611111 0.6 0.40625 11 0.05 0.21 Q9 1 0.416667 0.6 0.25 11 0.05 0.21 Q10 1 0.277778 0.6 -0.03125 11 0.05 0.2 Q11 1 0.388889 0.8 0.59375 11 0.05 0.2 Q12 1 0.388889 0.8 0.40625 11 0.05 0.2 Q13 1 0.25 0.42 -0.03125 11 0.05 0.2 Q14 1 0.083333 0.58 0.53125 11 0.05 0.2 Q15 1 0.5 0.36 0.8125 11 0.05 0.19 Q16 1 0.277778 0.3 0.46875 11 0.05 0.19 Q17 1 0.194444 0.22 0.21875 11 0.05 0.18 Q18 1 0.416667 0.4 0.4375 11 0.05 0.18 Q19 1 0.305556 0.52 0.21875 11 0.05 0.18 Q20 1 0.25 0.78 -0.09375 11 0.05 0.17 REM The information below was added by Olex2. REM REM R1 = 0.0279 for 1527 Fo > 4sig(Fo) and 0.0300 for all 1658 data REM 135 parameters refined using 0 restraints REM Highest difference peak 0.4383, deepest hole -0.3301 REM Mean Shift 0.0001, Max Shift 0.0008. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0300 REM R1_gt = 0.0279 REM wR_ref = 0.1151 REM GOOF = 1.0023 REM Shift_max = 0.0008 REM Shift_mean = 0.0001 REM Reflections_all = 1658 REM Reflections_gt = 1527 REM Parameters = 135 REM Hole = -0.3301 REM Peak = 0.4383 REM Flack = n/a ; _cod_data_source_file c9cc08182h2.cif _cod_data_source_block a _cod_database_code 7125621 _olex2_refinement_description ; ; _iucr_refine_fcf_details ; data_a_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,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-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/c 1' _space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 _cell_length_a 10.2767(11) _cell_length_b 7.5626(8) _cell_length_c 9.6783(10) _cell_angle_alpha 90 _cell_angle_beta 102.057(2) _cell_angle_gamma 90 _cell_volume 735.59(13) 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 -13 0 2 0.548 0.000 2.502 93.882 o -13 0 4 527.985 525.912 21.768 0.181 o -13 1 1 12.986 13.125 2.705 65.200 o -13 1 2 8.045 13.019 2.595 76.596 o -13 1 3 0.359 0.095 1.359 318.068 o -13 1 4 37.956 37.608 2.546 28.261 o -13 1 5 11.543 13.245 1.737 131.155 o -13 2 2 30.588 38.071 3.990 21.886 o -13 2 3 107.441 106.682 4.427 4.371 o -12 0 2 417.499 436.722 11.510 0.305 o -12 0 4 3.073 2.329 1.443 271.977 o -12 0 6 640.077 628.793 20.684 0.131 o -12 1 1 497.973 496.921 14.262 0.219 o -12 1 2 492.546 528.395 10.670 0.221 o -12 1 3 10.941 13.235 1.568 153.510 o -12 1 4 5.968 5.042 1.184 341.449 o -12 1 5 269.761 289.607 8.608 0.702 o -12 1 6 6.099 4.551 1.668 189.996 o -12 1 7 17.265 15.187 2.477 66.190 o -12 2 1 0.904 1.693 1.589 231.563 o -12 2 2 3.708 5.341 1.419 267.954 o -12 2 3 7.677 10.806 1.444 206.687 o -12 2 4 20.564 23.208 2.697 49.523 o -12 2 5 83.550 97.676 4.714 5.872 o -12 2 6 6.024 6.272 1.757 169.823 o -12 2 7 254.986 248.431 8.315 0.830 o -12 3 1 10.507 13.310 2.364 85.199 o -12 3 2 789.828 809.756 18.108 0.088 o -12 3 3 7.675 7.292 1.563 195.127 o -12 3 4 49.051 49.605 4.021 14.548 o -12 3 5 1.881 3.781 1.348 312.518 o -12 3 6 0.858 0.709 1.501 260.083 o -12 4 1 2.055 2.156 2.205 119.861 o -12 4 2 13.968 15.963 2.682 62.971 o -12 4 3 1.159 -0.239 2.168 124.858 o -12 4 4 260.581 285.772 7.370 0.756 o -11 0 2 296.739 314.540 13.761 0.532 o -11 0 4 41.571 46.539 4.837 13.968 o -11 0 6 1407.280 1293.280 35.196 0.029 o -11 0 8 9.340 5.671 2.669 75.543 o -11 1 1 935.071 933.946 13.582 0.066 o -11 1 2 210.621 209.328 4.935 1.261 o -11 1 3 523.459 522.479 8.695 0.209 o -11 1 4 1.241 1.168 1.297 346.176 o -11 1 5 206.478 212.487 6.899 1.219 o -11 1 6 63.147 62.243 4.170 10.334 o -11 1 7 1.203 0.601 1.162 432.231 o -11 1 8 0.216 2.252 1.401 298.410 o -11 1 9 54.082 49.674 4.337 12.645 o -11 2 1 9.799 12.574 1.475 176.846 o -11 2 2 5.659 7.814 1.225 308.330 o -11 2 3 92.084 81.951 2.923 6.739 o -11 2 4 11.164 10.100 1.565 162.546 o -11 2 5 340.941 317.094 8.962 0.494 o -11 2 6 210.501 200.062 6.899 1.235 o -11 2 7 395.345 397.377 10.792 0.349 o -11 2 8 23.072 21.621 4.420 23.856 o -11 3 1 1.497 2.272 1.020 548.572 o -11 3 2 205.646 216.906 4.463 1.282 o -11 3 3 27.468 28.058 2.047 49.630 o -11 3 4 308.561 324.924 7.551 0.564 o -11 3 5 3.641 2.335 1.415 279.123 o -11 3 6 72.826 65.808 3.950 9.005 o -11 3 7 0.603 0.312 2.085 135.139 o -11 3 8 0.062 0.718 1.353 321.193 o -11 4 1 60.660 71.043 3.578 10.903 o -11 4 2 1.430 0.730 1.155 436.049 o -11 4 3 6.788 8.156 2.080 121.206 o -11 4 4 44.599 36.128 2.782 23.334 o -11 4 5 0.061 0.211 1.121 468.006 o -11 4 6 41.434 37.615 9.258 5.773 o -11 4 7 32.193 41.572 3.821 21.712 o -11 5 1 104.552 103.664 5.366 4.276 o -11 5 2 14.990 16.361 2.119 85.506 o -11 5 3 63.845 66.400 2.960 11.614 o -11 5 4 5.163 4.610 1.464 245.719 o -11 5 5 285.749 294.745 7.573 0.660 o -10 0 2 10.956 10.397 1.683 147.252 o -10 0 4 1.019 2.168 1.501 258.583 o -10 0 6 1.956 4.671 2.002 143.785 o -10 0 8 111.207 97.065 6.839 3.670 o -10 0 10 335.621 372.779 15.346 0.406 o -10 1 1 717.133 739.749 8.849 0.110 o -10 1 2 242.247 241.446 4.594 0.969 o -10 1 3 518.726 540.198 9.957 0.205 o -10 1 4 4.758 3.996 1.353 289.258 o -10 1 5 63.131 61.951 3.478 11.425 o -10 1 6 21.763 23.853 3.670 31.757 o -10 1 7 75.316 84.295 5.663 6.294 o -10 1 8 333.901 304.861 9.023 0.519 o -10 1 9 42.836 45.993 3.821 17.360 o -10 1 10 18.096 16.934 3.753 34.135 o -10 2 1 80.057 83.194 2.475 8.176 o -10 2 2 24.477 23.589 1.525 71.933 o -10 2 3 514.458 516.161 9.737 0.214 o -10 2 4 217.097 237.743 8.591 1.022 o -10 2 5 11.985 12.104 1.876 118.382 o -10 2 6 121.674 117.863 5.072 3.444 o -10 2 7 21.866 20.060 2.587 52.425 o -10 2 8 129.228 127.765 5.544 2.992 o -10 2 9 670.871 659.604 15.568 0.125 o -10 3 1 2.691 3.356 0.963 580.732 o -10 3 2 15.068 21.403 1.520 111.693 o -10 3 3 65.853 68.107 2.572 11.532 o -10 3 4 299.079 291.115 8.136 0.622 o -10 3 5 128.345 121.871 5.068 3.179 o -10 3 6 348.605 373.225 13.595 0.403 o -10 3 7 159.656 144.927 6.756 2.062 o -10 3 8 11.318 9.043 1.943 120.164 o -10 3 9 24.577 22.301 2.888 41.950 o -10 4 1 171.225 171.825 7.084 1.709 o -10 4 2 58.051 54.547 2.532 15.163 o -10 4 3 2.463 2.514 0.973 583.075 o -10 4 4 83.029 104.486 3.966 6.057 o -10 4 5 1.914 2.002 4.003 36.594 o -10 4 6 3.024 2.322 1.501 252.129 o -10 4 7 0.096 2.656 1.520 253.527 o -10 4 8 0.142 0.938 1.751 191.532 o -10 5 1 37.920 40.942 3.832 19.702 o -10 5 2 209.314 215.463 5.125 1.243 o -10 5 3 177.942 188.415 4.767 1.671 o -10 5 4 48.260 50.588 2.789 18.471 o -10 5 5 252.770 262.699 6.834 0.837 o -10 5 6 71.089 77.092 4.359 8.117 o -10 5 7 205.519 190.607 7.310 1.290 o -10 6 1 2.617 0.210 1.353 315.648 o -10 6 2 186.260 171.538 6.899 1.561 o -10 6 3 274.100 284.773 7.274 0.714 o -10 6 4 27.117 37.816 2.530 37.165 o -10 6 5 0.088 0.682 1.170 428.871 o -9 0 2 196.074 197.308 5.231 1.422 o -9 0 4 1071.340 954.365 25.855 0.052 o -9 0 6 332.701 324.905 12.177 0.475 o -9 0 8 736.274 722.037 22.352 0.100 o -9 0 10 8.926 8.318 1.995 124.022 o -9 1 1 526.665 529.083 6.644 0.208 o -9 1 2 10.284 12.024 1.066 253.695 o -9 1 3 46.929 43.407 2.101 23.190 o -9 1 4 87.866 74.452 3.670 7.082 o -9 1 5 39.284 31.707 2.713 28.166 o -9 1 6 253.691 243.065 7.253 0.867 o -9 1 7 187.706 209.800 6.781 1.378 o -9 1 8 198.841 191.314 14.762 0.974 o -9 1 9 51.949 41.610 2.889 18.445 o -9 1 10 18.646 19.562 1.879 82.540 o -9 2 1 407.727 396.948 5.438 0.354 o -9 2 2 1.008 0.780 0.624 1478.980 o -9 2 3 1168.410 1123.440 17.105 0.043 o -9 2 4 8.105 9.470 2.502 84.062 o -9 2 5 230.264 198.744 6.303 1.125 o -9 2 6 358.874 324.574 8.787 0.458 o -9 2 7 351.804 323.347 9.425 0.466 o -9 2 8 0.399 -1.187 0.997 590.541 o -9 2 9 3.596 4.726 1.299 318.611 o -9 2 10 0.293 0.716 1.121 467.352 o -9 3 1 17.443 16.314 1.164 137.787 o -9 3 2 5.572 6.255 1.209 326.801 o -9 3 3 432.593 443.117 7.429 0.300 o -9 3 4 220.750 203.259 5.070 1.206 o -9 3 5 4.458 4.529 1.520 234.155 o -9 3 6 714.369 710.459 15.389 0.110 o -9 3 7 175.819 162.059 6.074 1.781 o -9 3 8 87.519 85.060 4.364 6.240 o -9 3 9 23.421 21.144 2.215 58.540 o -9 3 10 35.149 36.947 2.920 27.590 o -9 4 1 139.132 141.297 3.949 2.784 o -9 4 2 161.998 165.919 5.730 1.963 o -9 4 3 80.901 81.561 4.089 7.124 o -9 4 4 559.877 549.322 10.236 0.184 o -9 4 5 198.213 182.747 6.589 1.413 o -9 4 6 16.331 14.675 2.232 78.691 o -9 4 7 0.039 0.417 1.179 422.474 o -9 4 8 240.874 217.333 7.549 0.980 o -9 4 9 88.996 84.788 4.923 5.823 o -9 5 1 119.193 120.522 4.111 3.674 o -9 5 2 11.794 10.558 1.374 184.631 o -9 5 3 49.714 50.596 2.539 18.691 o -9 5 4 39.940 37.463 2.288 28.629 o -9 5 5 407.228 392.859 8.440 0.348 o -9 5 6 49.772 47.039 3.832 15.246 o -9 5 7 205.977 198.310 7.195 1.263 o -9 5 8 9.210 10.351 2.298 94.825 o -9 6 1 270.139 270.203 8.664 0.730 o -9 6 2 115.486 132.720 5.141 3.390 o -9 6 3 3.852 3.303 1.314 315.966 o -9 6 4 214.585 199.523 5.024 1.266 o -9 6 5 45.352 51.544 2.848 19.214 o -9 6 6 1.032 0.667 1.415 292.234 o -9 7 1 35.028 30.387 4.003 21.584 o -9 7 2 110.112 103.681 4.126 4.400 o -9 7 3 46.501 38.129 8.591 6.328 o -9 7 4 2.283 2.726 1.707 197.689 o -8 0 2 53.375 51.262 2.469 17.374 o -8 0 4 2887.080 2786.050 65.054 0.007 o -8 0 6 12.033 12.344 2.502 76.017 o -8 0 8 601.610 571.573 13.092 0.160 o -8 0 10 117.279 111.244 5.130 3.693 o -8 1 1 29.446 27.078 1.246 60.209 o -8 1 2 18.212 17.744 1.202 124.932 o -8 1 3 438.869 455.249 7.955 0.289 o -8 1 4 144.365 147.674 15.263 1.322 o -8 1 5 156.134 143.455 4.950 2.303 o -8 1 6 21.588 26.806 3.336 35.474 o -8 1 7 245.084 243.771 5.938 0.928 o -8 1 8 626.144 633.196 10.028 0.145 o -8 1 9 569.966 555.342 9.320 0.179 o -8 1 10 1.719 1.845 0.966 609.491 o -8 1 11 15.456 17.256 1.832 99.043 o -8 2 1 619.425 603.566 7.193 0.154 o -8 2 2 310.606 314.941 4.815 0.590 o -8 2 3 537.506 513.817 8.923 0.204 o -8 2 4 186.999 177.278 4.305 1.650 o -8 2 5 110.564 112.966 5.004 3.944 o -8 2 6 15.649 21.894 5.922 15.385 o -8 2 7 2.752 1.722 0.927 640.226 o -8 2 8 282.567 265.703 6.452 0.727 o -8 2 9 288.191 293.260 6.126 0.670 o -8 2 10 119.755 114.194 3.728 3.845 o -8 2 11 101.167 106.711 3.750 4.891 o -8 3 1 942.915 937.522 11.722 0.065 o -8 3 2 565.019 573.147 8.700 0.178 o -8 3 3 713.343 686.793 11.519 0.115 o -8 3 4 11.849 10.395 1.314 194.825 o -8 3 5 0.373 -0.156 0.879 760.694 o -8 3 6 103.441 92.315 4.186 5.025 o -8 3 7 343.155 326.504 7.222 0.493 o -8 3 8 476.011 486.280 11.302 0.242 o -8 3 9 35.954 37.160 2.693 28.718 o -8 3 10 14.823 13.855 1.882 104.133 o -8 4 1 163.270 159.893 3.365 2.144 o -8 4 2 103.849 104.635 2.657 5.092 o -8 4 3 435.754 445.115 7.456 0.297 o -8 4 4 56.602 61.137 2.732 14.256 o -8 4 5 3.417 4.115 1.059 468.255 o -8 4 6 305.996 305.585 8.610 0.582 o -8 4 7 55.564 57.595 3.091 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1992.690 1972.110 27.716 0.015 o 2 0 2 2265.320 2255.710 49.783 0.011 o 2 0 4 237.685 226.106 3.882 1.046 o 2 0 6 2275.040 2327.640 31.685 0.011 o 2 0 8 366.981 331.033 8.669 0.440 o 2 0 10 489.835 495.350 15.513 0.221 o 2 1 0 0.636 2.206 0.368 3940.720 o 2 1 1 2115.180 2244.740 29.375 0.012 o 2 1 2 2634.350 2544.050 50.117 0.008 o 2 1 3 33.949 4.661 2.252 53.831 o 2 1 4 0.147 -0.099 0.390 3868.290 o 2 1 5 1.576 6.110 0.928 614.713 o 2 1 6 744.835 782.390 10.502 0.101 o 2 1 7 2026.940 2029.910 25.593 0.014 o 2 1 8 798.873 811.064 11.881 0.089 o 2 1 9 32.281 30.387 2.022 41.681 o 2 1 10 1.047 1.361 0.915 691.353 o 2 1 11 27.027 24.645 2.091 52.243 o 2 2 0 11149.100 10309.500 120.343 0.000 o 2 2 1 14370.900 13172.400 214.458 0.000 o 2 2 2 1725.280 1842.140 21.819 0.019 o 2 2 3 5944.600 6197.820 87.452 0.002 o 2 2 4 26.968 16.750 1.030 88.903 o 2 2 5 108.561 91.282 2.364 5.283 o 2 2 6 87.853 93.899 2.190 6.871 o 2 2 7 92.052 84.845 2.205 6.897 o 2 2 8 3.440 1.933 0.835 750.193 o 2 2 9 140.739 143.738 3.895 2.721 o 2 2 10 18.911 16.791 1.685 95.562 o 2 2 11 261.684 285.181 7.254 0.755 o 2 3 0 1053.110 1109.450 23.436 0.049 o 2 3 1 2167.990 2242.640 35.842 0.012 o 2 3 2 36.547 29.884 1.127 45.034 o 2 3 3 98.610 115.533 3.432 4.880 o 2 3 4 1.257 0.941 0.461 2606.750 o 2 3 5 3099.150 3196.080 38.025 0.006 o 2 3 6 626.795 657.141 9.566 0.142 o 2 3 7 14.424 17.285 1.228 151.800 o 2 3 8 1031.050 1019.240 14.404 0.055 o 2 3 9 6.744 8.399 1.324 257.187 o 2 3 10 3.872 4.959 1.187 369.990 o 2 3 11 24.847 28.509 2.660 42.382 o 2 4 0 1200.700 1367.510 32.360 0.035 o 2 4 1 267.529 277.691 6.317 0.760 o 2 4 2 104.838 104.037 4.921 4.401 o 2 4 3 193.939 183.564 3.624 1.564 o 2 4 4 1596.570 1602.310 28.444 0.022 o 2 4 5 233.542 230.194 4.941 1.041 o 2 4 6 1369.050 1384.670 19.807 0.030 o 2 4 7 314.421 277.620 8.330 0.598 o 2 4 8 297.532 279.378 7.551 0.648 o 2 4 9 56.379 50.319 3.196 14.785 o 2 4 10 181.879 196.342 9.194 1.357 o 2 5 0 0.207 -0.152 0.641 1431.330 o 2 5 1 1233.670 1318.530 23.383 0.036 o 2 5 2 63.607 64.413 2.725 12.190 o 2 5 3 26.583 25.424 2.041 53.296 o 2 5 4 42.738 40.781 2.523 24.414 o 2 5 5 510.681 479.816 9.047 0.227 o 2 5 6 2.422 0.784 0.856 765.472 o 2 5 7 362.722 349.854 7.689 0.437 o 2 5 8 164.710 165.699 8.435 1.711 o 2 5 9 307.347 326.144 7.902 0.562 o 2 5 10 61.618 66.391 4.916 9.168 o 2 6 0 69.769 69.789 5.922 7.019 o 2 6 1 284.857 301.490 7.506 0.653 o 2 6 2 1061.550 1078.620 20.115 0.050 o 2 6 3 626.265 644.077 13.252 0.141 o 2 6 4 147.233 145.577 4.843 2.464 o 2 6 5 607.283 599.704 18.090 0.148 o 2 6 6 0.319 1.126 0.927 680.662 o 2 6 7 28.640 27.165 2.359 43.577 o 2 6 8 142.460 136.672 4.757 2.671 o 2 6 9 43.086 43.053 4.242 16.084 o 2 7 0 372.888 384.121 14.345 0.362 o 2 7 1 368.602 382.287 14.178 0.369 o 2 7 2 233.996 228.341 10.342 0.910 o 2 7 3 189.779 199.150 9.508 1.271 o 2 7 4 0.671 2.168 1.835 173.903 o 2 7 5 41.899 47.540 5.171 12.806 o 2 7 6 600.756 595.675 14.667 0.155 o 2 7 7 262.691 264.287 8.719 0.765 o 2 7 8 226.456 239.423 8.453 0.973 o 2 8 0 46.313 43.036 5.171 12.458 o 2 8 1 308.524 273.362 12.177 0.571 o 2 8 2 130.389 119.917 7.506 2.704 o 2 8 3 70.401 70.225 5.838 7.035 o 2 8 4 2.141 0.667 2.002 145.731 o 2 8 5 242.995 236.014 11.343 0.830 o 2 8 6 316.337 291.731 9.481 0.566 o 2 9 0 364.710 352.929 15.013 0.385 o 2 9 1 569.578 550.411 20.184 0.164 o 2 9 2 0.700 0.167 2.168 124.944 o 2 9 3 25.651 27.356 4.671 20.491 o 2 9 4 84.466 80.234 6.672 5.179 o 3 0 0 713.932 728.454 10.286 0.112 o 3 0 2 2133.010 2093.210 27.280 0.013 o 3 0 4 494.395 512.131 10.480 0.225 o 3 0 6 1416.080 1469.790 26.747 0.028 o 3 0 8 13.814 10.309 1.769 124.302 o 3 0 10 0.072 -0.230 1.334 330.118 o 3 1 0 880.525 948.070 10.127 0.071 o 3 1 1 5733.820 5322.980 88.144 0.002 o 3 1 2 1604.110 1585.900 21.684 0.023 o 3 1 3 693.836 676.240 14.061 0.119 o 3 1 4 88.983 91.656 3.200 6.459 o 3 1 5 0.916 0.781 0.372 4025.440 o 3 1 6 1163.350 1213.730 18.629 0.041 o 3 1 7 4.874 6.523 1.180 348.689 o 3 1 8 263.171 260.972 5.824 0.813 o 3 1 9 389.797 417.246 8.205 0.354 o 3 1 10 57.512 62.702 2.820 13.657 o 3 1 11 72.026 76.060 3.208 9.167 o 3 2 0 0.192 3.696 0.381 3583.840 o 3 2 1 1768.200 1767.630 28.988 0.018 o 3 2 2 1208.290 1355.780 22.149 0.036 o 3 2 3 2.949 0.852 0.457 2262.150 o 3 2 4 1715.150 1789.920 37.020 0.019 o 3 2 5 242.071 239.979 4.789 0.971 o 3 2 6 639.659 635.705 8.123 0.142 o 3 2 7 586.227 589.581 9.204 0.166 o 3 2 8 163.117 150.830 3.916 2.192 o 3 2 9 0.000 0.220 0.796 927.176 o 3 2 10 7.534 11.249 1.514 191.941 o 3 2 11 43.831 44.338 2.830 21.477 o 3 3 0 1504.750 1600.270 21.971 0.024 o 3 3 1 665.641 750.953 24.630 0.108 o 3 3 2 538.815 569.096 7.748 0.191 o 3 3 3 3.074 3.283 0.578 1358.610 o 3 3 4 0.991 1.109 0.441 2870.890 o 3 3 5 100.370 100.289 2.660 5.455 o 3 3 6 98.470 104.883 2.895 5.364 o 3 3 7 13.710 12.093 1.286 173.467 o 3 3 8 70.836 58.370 2.490 11.604 o 3 3 9 258.955 244.905 5.512 0.868 o 3 3 10 571.302 570.934 9.967 0.175 o 3 4 0 31.036 42.430 2.180 34.815 o 3 4 1 117.778 115.227 6.088 3.383 o 3 4 2 286.556 297.842 5.158 0.676 o 3 4 3 142.266 132.327 3.954 2.817 o 3 4 4 411.045 355.640 31.404 0.233 o 3 4 5 104.193 103.805 2.732 5.079 o 3 4 6 20.736 24.784 1.594 79.241 o 3 4 7 257.663 249.860 6.218 0.853 o 3 4 8 0.481 1.168 1.016 566.512 o 3 4 9 23.571 20.504 2.228 58.495 o 3 4 10 4.884 4.884 1.571 217.179 o 3 5 1 123.933 111.243 3.844 3.719 o 3 5 2 67.228 74.906 3.204 9.970 o 3 5 3 539.660 538.277 11.564 0.193 o 3 5 4 46.930 49.397 2.325 20.839 o 3 5 5 259.801 238.387 5.757 0.875 o 3 5 6 37.003 37.870 2.553 28.781 o 3 5 7 38.462 50.932 4.272 16.144 o 3 5 8 7.439 6.339 1.445 227.243 o 3 5 9 439.526 441.700 9.868 0.289 o 3 6 0 112.184 121.590 4.087 3.927 o 3 6 1 44.689 50.569 2.644 20.445 o 3 6 2 1.402 1.040 0.997 581.365 o 3 6 3 48.603 46.608 2.919 18.662 o 3 6 4 540.526 562.206 12.443 0.186 o 3 6 5 118.172 120.702 5.634 3.390 o 3 6 6 142.942 143.427 4.565 2.605 o 3 6 7 14.034 10.113 1.657 134.687 o 3 6 8 105.492 114.237 4.952 4.139 o 3 7 0 180.463 188.975 9.174 1.399 o 3 7 1 467.578 421.803 15.513 0.257 o 3 7 2 251.164 247.357 11.009 0.788 o 3 7 3 162.821 149.442 8.174 1.851 o 3 7 4 29.925 28.190 4.170 22.608 o 3 7 5 38.471 34.542 3.303 23.784 o 3 7 6 252.695 253.743 6.604 0.860 o 3 7 7 168.344 175.135 7.707 1.677 o 3 8 0 5.141 5.838 2.502 89.762 o 3 8 1 72.198 70.893 5.838 6.869 o 3 8 2 70.159 81.235 6.339 6.207 o 3 8 3 155.131 162.953 9.174 1.765 o 3 8 4 2.314 1.168 2.168 124.033 o 3 8 5 202.607 216.505 7.956 1.193 o 3 9 0 55.426 54.546 6.339 8.330 o 3 9 1 6.087 7.006 3.003 62.381 o 3 9 2 48.864 49.708 6.172 9.445 o 3 9 3 172.992 157.282 9.508 1.581 o 4 0 0 4106.600 3943.650 63.379 0.003 o 4 0 2 635.880 764.575 11.058 0.124 o 4 0 4 3570.660 3765.900 62.854 0.004 o 4 0 6 2199.460 2181.390 38.526 0.012 o 4 0 8 184.813 181.339 6.756 1.535 o 4 0 10 13.325 9.383 2.062 103.264 o 4 1 0 52.416 71.469 1.791 15.575 o 4 1 1 1515.520 1607.210 16.986 0.024 o 4 1 2 2389.360 2399.310 25.060 0.010 o 4 1 3 1177.960 1228.970 17.831 0.040 o 4 1 4 1539.930 1600.390 22.992 0.024 o 4 1 5 129.212 138.252 3.807 3.105 o 4 1 6 5.709 3.938 0.861 586.160 o 4 1 7 318.269 311.374 5.983 0.568 o 4 1 8 251.216 245.755 5.393 0.903 o 4 1 9 763.281 780.952 14.604 0.096 o 4 1 10 45.452 48.727 3.034 19.046 o 4 2 0 655.196 786.285 8.842 0.118 o 4 2 1 261.956 245.560 3.136 0.880 o 4 2 2 89.401 97.603 2.081 6.589 o 4 2 3 38.186 38.282 1.493 34.920 o 4 2 4 568.603 569.549 9.510 0.177 o 4 2 5 3.185 2.012 0.677 1096.180 o 4 2 6 476.384 456.501 7.539 0.260 o 4 2 7 2841.140 2723.160 33.758 0.007 o 4 2 8 0.529 0.854 0.805 901.913 o 4 2 9 190.105 201.106 5.010 1.468 o 4 2 10 14.827 15.540 2.119 86.982 o 4 3 0 1084.540 1092.300 11.064 0.049 o 4 3 1 202.592 226.583 3.355 1.293 o 4 3 2 1432.210 1467.880 20.542 0.028 o 4 3 3 224.860 234.180 3.540 1.105 o 4 3 4 499.416 528.849 8.981 0.220 o 4 3 5 708.623 706.320 13.229 0.113 o 4 3 6 235.763 237.935 4.886 1.008 o 4 3 7 0.018 0.289 0.762 1013.310 o 4 3 8 228.891 229.057 5.213 1.066 o 4 3 9 18.410 15.081 1.614 105.002 o 4 3 10 465.748 486.866 10.778 0.250 o 4 4 0 6719.920 6761.680 89.198 0.001 o 4 4 1 2176.220 2267.120 37.064 0.012 o 4 4 2 243.984 264.596 4.978 0.899 o 4 4 3 167.687 166.501 4.260 1.973 o 4 4 4 249.476 263.458 6.161 0.860 o 4 4 5 920.577 895.734 14.940 0.069 o 4 4 6 776.143 748.940 13.216 0.097 o 4 4 7 60.433 50.163 3.062 14.038 o 4 4 8 23.948 23.193 2.299 53.939 o 4 4 9 89.532 91.580 4.094 5.990 o 4 5 1 1254.080 702.855 21.184 0.049 o 4 5 2 293.093 294.612 7.505 0.640 o 4 5 3 86.847 76.320 3.675 7.087 o 4 5 4 186.783 172.543 5.091 1.645 o 4 5 5 595.294 581.398 11.742 0.162 o 4 5 6 122.852 116.370 6.162 3.201 o 4 5 7 0.382 -0.067 1.195 411.284 o 4 5 8 14.685 14.632 2.044 92.864 o 4 5 9 469.166 489.113 11.226 0.246 o 4 6 0 242.184 249.496 6.765 0.913 o 4 6 1 46.603 42.069 2.746 21.089 o 4 6 2 268.807 251.487 7.030 0.793 o 4 6 3 22.352 17.090 1.728 81.318 o 4 6 4 3.114 1.695 1.024 525.556 o 4 6 5 11.815 11.212 1.632 146.577 o 4 6 6 203.059 174.059 8.043 1.340 o 4 6 7 191.791 177.911 5.543 1.543 o 4 6 8 64.820 72.392 3.773 9.866 o 4 7 0 18.425 21.518 3.670 34.075 o 4 7 1 381.664 349.426 14.012 0.374 o 4 7 2 897.948 871.980 27.023 0.068 o 4 7 3 31.926 35.196 4.837 17.139 o 4 7 4 411.376 371.104 9.081 0.353 o 4 7 5 30.284 24.106 2.299 44.367 o 4 7 6 10.121 8.421 1.908 129.153 o 4 7 7 77.358 79.740 3.772 7.806 o 4 8 0 232.154 216.665 10.842 0.929 o 4 8 1 141.010 145.105 8.841 2.093 o 4 8 2 36.636 41.535 5.505 13.079 o 4 8 3 154.260 145.272 8.841 1.915 o 4 8 4 1.171 0.209 1.501 260.004 o 4 8 5 53.406 53.925 4.477 12.058 o 4 9 0 217.892 211.494 11.343 0.989 o 4 9 1 32.445 37.365 5.338 14.656 o 4 9 2 1.168 0.667 2.168 124.751 o 5 0 0 3867.050 3656.130 48.370 0.004 o 5 0 2 2626.540 2843.670 38.007 0.008 o 5 0 6 71.316 78.198 3.752 8.612 o 5 0 8 1061.440 1010.740 21.024 0.052 o 5 0 10 16.557 12.274 2.477 69.783 o 5 1 0 47.918 49.949 1.199 23.465 o 5 1 1 126.861 145.699 2.487 3.205 o 5 1 2 486.407 490.543 5.544 0.244 o 5 1 3 618.404 584.571 24.079 0.138 o 5 1 5 240.119 250.732 4.929 0.951 o 5 1 6 71.566 71.384 2.532 10.216 o 5 1 7 445.695 424.515 7.555 0.297 o 5 1 8 11.681 11.372 1.425 174.396 o 5 1 9 12.163 14.118 1.658 133.876 o 5 1 10 46.956 48.023 3.010 18.698 o 5 2 0 165.257 159.032 2.443 2.159 o 5 2 1 1118.640 1127.600 11.451 0.046 o 5 2 2 20.341 13.971 1.288 118.071 o 5 2 3 34.819 45.701 1.346 35.431 o 5 2 4 15.101 11.620 1.421 148.402 o 5 2 5 356.394 349.562 6.211 0.455 o 5 2 6 52.099 48.761 2.265 18.887 o 5 2 7 389.576 395.864 10.832 0.356 o 5 2 8 105.025 97.299 3.631 4.976 o 5 2 9 57.523 61.723 3.072 13.314 o 5 2 10 1.485 1.279 1.065 509.529 o 5 3 0 585.641 627.050 7.739 0.161 o 5 3 1 395.833 433.177 6.503 0.344 o 5 3 2 296.577 324.782 9.667 0.571 o 5 3 3 125.419 128.508 3.106 3.467 o 5 3 4 653.567 648.896 9.847 0.135 o 5 3 5 520.262 494.977 7.982 0.219 o 5 3 6 69.191 76.064 2.693 10.075 o 5 3 7 100.092 93.337 3.900 5.299 o 5 3 8 39.663 42.491 2.535 25.655 o 5 3 9 0.459 1.212 1.141 450.155 o 5 4 0 1332.940 1345.950 15.035 0.032 o 5 4 1 46.706 46.978 3.708 16.491 o 5 4 2 41.297 42.029 1.860 28.375 o 5 4 3 350.230 354.143 7.274 0.456 o 5 4 4 70.675 71.409 3.456 9.445 o 5 4 5 158.276 154.985 4.676 2.186 o 5 4 6 317.477 309.677 7.314 0.563 o 5 4 7 154.964 141.614 4.779 2.357 o 5 4 8 21.560 17.283 2.964 45.787 o 5 4 9 89.542 95.101 4.251 5.786 o 5 5 0 674.696 661.217 10.999 0.127 o 5 5 1 325.122 344.539 5.893 0.518 o 5 5 2 2.872 2.907 0.939 609.289 o 5 5 3 369.125 357.752 7.555 0.422 o 5 5 4 55.833 52.391 2.728 15.742 o 5 5 5 675.017 661.709 13.970 0.125 o 5 5 6 8.067 7.123 1.438 220.232 o 5 5 7 0.042 1.587 1.089 494.646 o 5 5 8 397.461 366.512 8.843 0.373 o 5 6 0 803.000 825.413 16.857 0.086 o 5 6 1 194.170 198.754 6.198 1.395 o 5 6 2 10.368 14.547 1.632 145.327 o 5 6 3 10.061 8.029 1.371 213.008 o 5 6 4 3.515 3.623 1.134 416.219 o 5 6 5 51.437 40.770 2.854 18.921 o 5 6 6 66.263 68.331 3.391 10.438 o 5 6 7 140.139 147.203 6.274 2.425 o 5 7 0 465.918 449.826 16.847 0.244 o 5 7 1 29.461 29.358 4.337 21.402 o 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o 6 2 2 390.223 402.898 6.044 0.369 o 6 2 3 1773.380 1659.170 74.651 0.016 o 6 2 4 558.304 560.580 8.769 0.184 o 6 2 5 320.381 308.038 5.902 0.568 o 6 2 6 25.424 24.211 1.797 61.953 o 6 2 7 447.920 451.698 8.153 0.282 o 6 2 8 1.721 2.874 1.057 506.164 o 6 2 9 117.013 128.555 4.148 3.600 o 6 3 0 270.261 279.060 3.873 0.772 o 6 3 1 868.135 869.532 10.351 0.077 o 6 3 2 598.482 615.975 7.808 0.158 o 6 3 3 84.309 89.095 2.694 7.253 o 6 3 4 338.380 318.181 5.860 0.518 o 6 3 5 31.773 35.173 2.050 39.114 o 6 3 6 9.302 10.220 1.291 227.059 o 6 3 7 105.235 98.406 3.539 4.960 o 6 3 8 657.747 645.852 12.884 0.132 o 6 3 9 2.626 2.978 1.803 176.777 o 6 4 0 115.976 106.908 2.374 4.413 o 6 4 1 289.818 283.050 4.374 0.695 o 6 4 2 1006.760 962.796 13.046 0.059 o 6 4 3 24.605 29.187 2.360 47.414 o 6 4 4 116.037 113.558 3.970 3.959 o 6 4 5 11.002 6.445 1.378 210.048 o 6 4 6 74.986 68.044 4.204 8.340 o 6 4 7 12.792 10.799 1.754 129.303 o 6 4 8 223.335 211.074 6.405 1.127 o 6 5 0 572.853 573.395 8.748 0.175 o 6 5 1 168.480 151.685 3.569 2.114 o 6 5 2 215.993 204.434 5.312 1.229 o 6 5 3 128.061 129.353 4.168 3.222 o 6 5 4 250.496 221.950 6.868 0.936 o 6 5 5 287.302 273.960 9.924 0.654 o 6 5 6 78.155 74.524 3.556 8.182 o 6 5 7 386.553 378.081 9.040 0.378 o 6 6 0 8.581 9.523 1.207 261.444 o 6 6 1 370.384 370.029 6.585 0.416 o 6 6 2 704.052 661.630 12.132 0.120 o 6 6 3 289.253 289.444 7.051 0.663 o 6 6 4 13.711 16.834 1.952 98.223 o 6 6 5 1.862 1.219 1.134 447.570 o 6 6 6 52.633 54.102 3.525 14.463 o 6 7 0 88.540 96.828 3.661 6.075 o 6 7 1 46.084 47.280 2.390 21.518 o 6 7 2 9.362 12.938 1.768 138.714 o 6 7 3 179.423 172.101 5.300 1.722 o 6 7 4 86.005 94.742 4.171 6.095 o 6 7 5 37.471 36.118 2.957 26.184 o 6 8 0 196.609 192.983 8.174 1.310 o 6 8 1 139.362 135.864 6.053 2.583 o 6 8 2 6.649 7.087 1.943 138.685 o 6 8 3 22.788 26.480 3.837 28.693 o 7 0 0 961.895 1027.840 15.342 0.059 o 7 0 2 2234.730 2329.000 32.091 0.011 o 7 0 4 527.512 508.745 11.832 0.206 o 7 0 6 60.727 53.758 3.918 11.885 o 7 0 8 98.318 101.608 8.924 3.294 o 7 1 0 229.025 224.753 3.603 1.107 o 7 1 1 1.524 3.113 0.501 2002.180 o 7 1 2 5.762 6.356 0.662 741.363 o 7 1 3 15.141 13.781 1.324 150.378 o 7 1 4 103.202 106.468 3.323 4.907 o 7 1 5 1156.200 1103.710 15.551 0.045 o 7 1 6 544.466 508.791 8.803 0.202 o 7 1 7 372.591 360.834 7.193 0.417 o 7 1 8 3.098 3.793 1.207 374.868 o 7 1 9 10.506 9.023 1.758 143.684 o 7 2 0 31.071 37.705 1.326 45.797 o 7 2 1 2861.310 2782.550 26.879 0.007 o 7 2 2 433.736 441.539 7.199 0.301 o 7 2 3 25.962 24.942 1.685 62.521 o 7 2 4 46.236 43.852 2.450 22.055 o 7 2 5 102.315 95.820 3.098 5.349 o 7 2 6 108.001 98.004 3.279 4.887 o 7 2 7 5.698 8.129 1.297 279.146 o 7 2 8 23.069 22.372 2.031 62.942 o 7 3 0 16.403 14.569 0.970 171.142 o 7 3 1 88.576 97.545 2.504 6.524 o 7 3 2 8.616 9.550 1.128 284.095 o 7 3 3 5.542 5.400 1.083 398.360 o 7 3 4 7.528 6.183 1.068 357.978 o 7 3 5 25.977 27.193 1.922 55.180 o 7 3 6 861.024 818.052 16.446 0.079 o 7 3 7 151.150 153.612 5.257 2.273 o 7 3 8 114.039 121.956 4.845 3.683 o 7 4 0 43.113 44.255 1.904 26.078 o 7 4 1 307.486 306.166 5.577 0.604 o 7 4 2 815.994 784.654 13.603 0.088 o 7 4 3 76.962 88.348 3.464 7.613 o 7 4 4 265.849 253.340 8.057 0.784 o 7 4 5 8.557 10.069 1.632 168.786 o 7 4 6 23.614 25.758 2.500 48.304 o 7 4 7 0.208 -0.189 1.170 429.066 o 7 5 0 230.087 220.739 4.615 1.096 o 7 5 1 2.926 1.233 0.776 893.983 o 7 5 2 35.631 37.829 2.615 29.305 o 7 5 3 0.844 1.150 1.005 577.051 o 7 5 4 0.404 0.532 0.992 595.959 o 7 5 5 26.497 24.154 2.353 48.382 o 7 5 6 0.562 -0.099 1.113 473.700 o 7 5 7 307.906 301.166 8.108 0.588 o 7 6 0 146.262 155.718 3.964 2.460 o 7 6 1 160.019 161.265 4.878 2.091 o 7 6 2 122.931 124.397 4.389 3.426 o 7 6 3 443.358 433.954 9.456 0.290 o 7 6 4 142.942 145.641 5.552 2.473 o 7 6 5 3.091 3.652 1.340 309.113 o 7 7 0 567.015 564.276 9.337 0.179 o 7 7 1 48.309 49.024 4.400 13.695 o 7 7 2 36.378 35.920 2.783 28.168 o 7 7 3 11.120 7.910 1.619 161.929 o 7 7 4 41.540 44.817 3.314 20.163 o 7 8 0 107.569 103.411 5.292 4.177 o 7 8 1 36.824 35.055 3.634 22.324 o 8 0 0 93.738 93.444 2.977 6.089 o 8 0 2 54.807 55.629 3.124 14.661 o 8 0 4 1.593 3.723 2.335 106.757 o 8 0 6 704.241 739.023 16.770 0.109 o 8 0 8 16.447 18.332 2.823 53.995 o 8 1 0 52.094 51.277 2.064 18.893 o 8 1 1 676.042 667.378 7.772 0.128 o 8 1 2 809.653 809.300 10.212 0.088 o 8 1 3 0.295 0.176 0.699 1200.050 o 8 1 4 65.166 65.666 2.597 11.893 o 8 1 5 33.983 32.679 2.144 37.082 o 8 1 6 100.209 95.515 3.333 5.422 o 8 1 7 0.628 -0.083 0.849 813.142 o 8 1 8 14.660 15.656 1.821 105.686 o 8 2 0 26.064 30.631 1.353 62.270 o 8 2 1 21.425 23.146 1.205 93.436 o 8 2 2 243.521 234.692 4.868 0.976 o 8 2 3 608.768 614.941 9.758 0.154 o 8 2 4 14.932 11.565 1.347 158.011 o 8 2 5 18.955 15.295 1.585 103.936 o 8 2 6 64.915 66.458 2.866 11.522 o 8 2 7 454.149 438.353 9.005 0.280 o 8 3 0 5.246 5.826 0.733 705.162 o 8 3 1 11.852 8.708 0.994 272.804 o 8 3 2 448.622 441.892 7.529 0.287 o 8 3 3 47.636 52.167 2.258 20.097 o 8 3 4 410.915 379.103 7.081 0.356 o 8 3 5 23.640 21.961 2.241 56.794 o 8 3 6 242.771 241.120 6.861 0.928 o 8 3 7 41.265 40.883 3.345 20.909 o 8 4 0 55.312 52.169 2.733 15.925 o 8 4 1 7.565 8.929 1.386 229.209 o 8 4 2 19.111 18.118 1.921 81.441 o 8 4 3 97.144 101.963 3.942 5.200 o 8 4 4 521.687 502.454 10.494 0.213 o 8 4 5 90.804 100.301 4.139 5.576 o 8 4 6 352.207 378.541 9.137 0.424 o 8 5 0 98.927 101.210 3.051 5.409 o 8 5 1 290.371 311.025 11.472 0.579 o 8 5 2 19.548 14.513 1.825 90.123 o 8 5 3 137.364 136.996 4.679 2.796 o 8 5 4 21.634 25.230 2.500 51.276 o 8 5 5 141.557 137.728 5.039 2.646 o 8 5 6 51.188 47.609 3.487 15.822 o 8 6 0 237.044 242.841 6.312 0.962 o 8 6 1 23.122 28.033 3.025 38.470 o 8 6 2 37.322 35.647 2.780 27.675 o 8 6 3 206.739 195.046 5.925 1.316 o 8 6 4 263.569 253.053 7.078 0.809 o 8 7 0 155.107 144.760 6.032 2.207 o 8 7 1 114.272 120.602 4.538 3.767 o 8 7 2 96.233 96.019 4.072 5.391 o 9 0 0 1070.450 1080.580 18.384 0.050 o 9 0 2 262.773 284.631 8.139 0.739 o 9 0 4 79.730 76.006 4.123 7.479 o 9 0 6 511.870 505.857 13.185 0.212 o 9 1 0 657.159 649.802 7.830 0.135 o 9 1 1 486.475 493.150 7.125 0.241 o 9 1 2 262.532 270.082 5.584 0.801 o 9 1 3 189.921 187.094 6.043 1.493 o 9 1 4 110.169 103.605 3.467 4.571 o 9 1 5 376.610 370.675 7.371 0.403 o 9 1 6 74.729 73.267 3.087 9.093 o 9 1 7 6.245 4.342 1.270 304.786 o 9 2 0 181.419 187.321 3.336 1.692 o 9 2 1 244.301 239.364 4.373 0.967 o 9 2 2 0.391 1.127 0.828 852.930 o 9 2 3 302.801 297.429 6.095 0.623 o 9 2 4 29.065 28.144 2.088 46.544 o 9 2 5 562.599 552.338 9.687 0.183 o 9 2 6 59.528 57.455 3.014 13.452 o 9 3 0 1793.670 1756.310 18.152 0.018 o 9 3 1 315.281 327.463 5.485 0.560 o 9 3 2 183.952 189.593 4.528 1.607 o 9 3 3 46.815 48.422 3.142 18.204 o 9 3 4 174.787 152.678 5.164 1.915 o 9 3 5 42.071 49.373 3.971 16.526 o 9 3 6 10.963 11.357 1.913 120.247 o 9 4 0 489.621 491.979 19.096 0.212 o 9 4 1 131.293 125.831 4.327 3.155 o 9 4 2 109.541 104.812 4.012 4.431 o 9 4 3 315.179 313.257 10.727 0.532 o 9 4 4 217.909 227.841 6.578 1.104 o 9 4 5 98.535 94.746 4.231 5.225 o 9 5 0 88.517 85.701 3.584 6.565 o 9 5 1 210.353 193.146 5.639 1.305 o 9 5 2 9.717 7.117 1.541 186.176 o 9 5 3 174.226 170.060 5.511 1.786 o 9 5 4 22.757 17.919 2.262 61.303 o 9 6 0 1.145 -0.138 1.353 320.311 o 9 6 1 2.351 3.907 1.314 325.096 o 9 6 2 0.547 1.178 1.245 378.132 o 9 6 3 10.320 11.650 1.952 118.349 o 9 7 0 89.856 90.583 6.005 5.014 o 10 0 0 245.703 244.560 5.727 0.926 o 10 0 2 339.166 358.221 15.346 0.411 o 10 0 4 651.810 613.314 16.264 0.135 o 10 0 6 25.576 28.703 5.755 14.622 o 10 1 0 70.722 74.652 2.378 10.216 o 10 1 1 111.978 107.123 4.767 4.068 o 10 1 2 168.771 171.825 4.459 1.908 o 10 1 3 185.787 192.552 4.897 1.557 o 10 1 4 26.775 26.647 2.126 50.399 o 10 1 5 261.475 257.551 6.118 0.823 o 10 1 6 9.000 7.284 1.476 203.553 o 10 2 0 96.681 98.293 2.930 5.702 o 10 2 1 10.903 11.469 1.396 184.993 o 10 2 2 32.311 33.648 2.206 37.688 o 10 2 3 10.106 10.870 1.453 184.551 o 10 2 4 179.136 172.405 4.727 1.754 o 10 2 5 0.107 1.689 1.065 516.713 o 10 3 0 96.269 97.601 2.809 5.796 o 10 3 1 3.183 3.844 1.057 476.820 o 10 3 2 60.017 56.339 3.238 13.050 o 10 3 3 6.748 4.414 1.371 262.951 o 10 3 4 182.067 200.322 6.194 1.498 o 10 3 5 39.233 45.532 4.012 17.718 o 10 4 0 463.465 488.122 18.599 0.229 o 10 4 1 7.431 7.500 1.535 201.914 o 10 4 2 36.207 36.360 4.756 16.434 o 10 4 3 13.948 12.345 1.957 104.457 o 10 4 4 36.618 37.593 3.073 25.458 o 10 5 0 2.393 3.221 1.707 196.884 o 10 5 1 43.213 46.358 4.068 16.267 o 10 5 2 8.251 8.422 1.741 157.927 o 10 5 3 49.778 57.921 3.810 13.974 o 10 6 0 190.119 190.061 11.259 1.204 o 10 6 1 102.440 96.649 10.342 2.827 o 11 0 0 82.922 92.882 6.672 4.944 o 11 0 2 607.964 591.201 26.681 0.135 o 11 0 4 44.144 41.458 3.832 17.607 o 11 1 0 224.709 233.359 5.346 1.076 o 11 1 1 142.375 146.696 4.145 2.624 o 11 1 2 76.174 80.149 3.123 8.420 o 11 1 3 92.497 103.851 3.664 5.539 o 11 1 4 86.825 94.810 3.622 6.308 o 11 2 0 1.992 2.322 1.222 382.226 o 11 2 1 538.515 559.161 9.580 0.192 o 11 2 2 147.438 151.212 4.743 2.413 o 11 2 3 142.678 150.552 5.634 2.421 o 11 2 4 36.850 33.687 2.492 30.905 o 11 3 0 99.628 92.100 3.750 5.424 o 11 3 1 1.026 1.212 1.121 463.680 o 11 3 2 21.266 23.902 2.471 53.406 o 11 3 3 3.949 4.003 1.475 252.088 o 11 4 0 358.197 391.292 23.270 0.309 o 11 4 1 2.728 4.057 1.803 175.471 o 11 4 2 208.749 203.780 6.279 1.255 o 11 5 0 20.107 21.674 3.067 43.035 o 12 0 0 268.903 261.852 12.344 0.681 o 12 0 2 8.982 11.138 2.298 94.502 o 12 1 0 16.407 20.997 2.629 58.030 o 12 1 1 27.644 29.055 2.294 44.650 o 12 1 2 1.837 1.717 1.140 441.661 o 12 2 0 99.826 105.440 4.297 4.823 o 12 2 1 157.065 164.848 5.484 2.063 o 12 2 2 3.470 2.681 1.396 286.365 o 12 3 0 0.922 0.327 1.471 271.081 o 12 3 1 39.241 36.801 3.769 20.291 o 13 0 0 8.249 6.672 3.003 61.163 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,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy K1 K 0.40549(3) 0.39993(5) 0.80938(3) 0.01989(18) Uani 1.000000 O5 O 0.14968(10) 0.63294(15) 0.16693(10) 0.0173(3) Uani 1.000000 O4 O 0.44434(11) 0.72675(16) 0.39895(11) 0.0233(3) Uani 1.000000 O3 O 0.40449(11) 0.63730(16) 0.59910(11) 0.0232(3) Uani 1.000000 O1 O 0.19382(11) 0.43791(19) 0.58414(11) 0.0266(3) Uani 1.000000 O2 O 0.09679(12) 0.3617(2) 0.37219(12) 0.0310(3) Uani 1.000000 N2 N 0.37867(11) 0.63322(17) 0.46782(12) 0.0157(3) Uani 1.000000 N1 N 0.18807(12) 0.43989(19) 0.45522(12) 0.0195(3) Uani 1.000000 N4 N 0.25043(13) 0.49357(19) 0.01631(12) 0.0212(3) Uani 1.000000 N3 N 0.31428(12) 0.4490(2) 0.15620(12) 0.0209(3) Uani 1.000000 N5 N 0.06383(14) 0.6802(2) -0.06937(14) 0.0233(3) Uani 1.000000 C2 C 0.25363(13) 0.5323(2) 0.23890(14) 0.0164(3) Uani 1.000000 C3 C 0.15432(14) 0.5999(2) 0.03026(14) 0.0165(3) Uani 1.000000 C1 C 0.27917(13) 0.5288(2) 0.39205(14) 0.0172(3) Uani 1.000000 H5a H 0.006(2) 0.744(4) -0.044(2) 0.037(6) Uiso 1.000000 H5b H 0.0533(19) 0.640(3) -0.158(2) 0.027(5) Uiso 1.000000 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 K1 0.0222(3) 0.0204(3) 0.0172(2) 0.00280(11) 0.00440(16) 0.00177(11) O5 0.0180(5) 0.0200(6) 0.0138(5) 0.0036(4) 0.0035(4) 0.0017(4) O4 0.0267(6) 0.0230(7) 0.0223(6) -0.0062(4) 0.0097(4) 0.0002(4) O3 0.0305(6) 0.0233(7) 0.0138(5) -0.0053(5) 0.0001(4) -0.0005(4) O1 0.0255(6) 0.0366(8) 0.0182(5) -0.0033(5) 0.0057(4) 0.0065(5) O2 0.0275(6) 0.0368(8) 0.0249(6) -0.0147(5) -0.0029(5) 0.0041(5) N2 0.0168(6) 0.0137(7) 0.0162(6) 0.0018(4) 0.0025(4) 0.0005(5) N1 0.0176(6) 0.0213(7) 0.0181(6) -0.0001(5) 0.0001(5) 0.0040(5) N4 0.0218(6) 0.0263(8) 0.0152(6) -0.0012(5) 0.0033(5) -0.0032(5) N3 0.0209(6) 0.0249(8) 0.0164(6) 0.0028(5) 0.0029(5) -0.0022(5) N5 0.0261(7) 0.0275(8) 0.0155(6) 0.0021(6) 0.0024(5) 0.0027(5) C2 0.0144(6) 0.0172(8) 0.0170(7) 0.0004(5) 0.0016(5) 0.0008(5) C3 0.0175(7) 0.0190(9) 0.0134(7) -0.0055(5) 0.0041(5) -0.0016(5) C1 0.0166(7) 0.0196(9) 0.0150(6) -0.0016(5) 0.0021(5) 0.0002(5) 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' K 0.21174 0.26561 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700 41.68410 1.42279994488 '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 O3 K1 O4 64.34(3) . 4_576 O3 K1 O4 63.54(3) 2_646 3_666 O3 K1 O4 67.78(3) . 3_666 O3 K1 O4 41.75(3) 2_646 2_646 O3 K1 O4 122.88(3) 2_646 4_576 O3 K1 O4 149.11(3) . 2_646 O1 K1 O4 99.70(4) . 4_576 O1 K1 O4 86.11(3) . 3_666 O1 K1 O4 153.68(4) . 2_646 O1 K1 O3 57.21(4) . . O1 K1 O3 135.12(4) . 2_646 N2 K1 O4 110.44(3) 2_646 4_576 N2 K1 O4 82.87(3) 2_646 3_666 N2 K1 O4 21.67(3) 2_646 2_646 N2 K1 O3 139.96(3) 2_646 . N2 K1 O3 20.14(3) 2_646 2_646 N2 K1 O1 149.73(4) 2_646 . N4 K1 O4 67.90(3) 1_556 4_576 N4 K1 O4 73.96(3) 1_556 2_646 N4 K1 O4 175.09(4) 1_556 3_666 N4 K1 O3 116.15(4) 1_556 . N4 K1 O3 113.79(4) 1_556 2_646 N4 K1 O1 93.68(4) 1_556 . N4 K1 N2 94.96(3) 1_556 2_646 N3 K1 O4 96.68(3) 4_566 2_646 N3 K1 O4 65.08(3) 3_666 3_666 N3 K1 O4 62.69(3) 4_566 3_666 N3 K1 O4 62.86(3) 3_666 4_576 N3 K1 O4 77.68(3) 3_666 2_646 N3 K1 O4 165.87(3) 4_566 4_576 N3 K1 O3 69.55(4) 3_666 2_646 N3 K1 O3 70.46(3) 4_566 2_646 N3 K1 O3 71.92(3) 3_666 . N3 K1 O3 104.67(3) 4_566 . N3 K1 O1 66.24(4) 4_566 . N3 K1 O1 128.23(4) 3_666 . N3 K1 N2 83.68(3) 4_566 2_646 N3 K1 N2 71.22(3) 3_666 2_646 N3 K1 N4 118.44(4) 3_666 1_556 N3 K1 N4 112.76(4) 4_566 1_556 C3 O5 C2 102.12(11) . . N2 O4 K1 88.63(7) . 2_656 N2 O4 K1 129.55(9) . 4_575 N2 O4 K1 126.51(9) . 3_666 N2 O3 K1 109.10(9) . 2_656 N2 O3 K1 135.82(9) . . N1 O1 K1 131.54(9) . . O4 N2 K1 69.70(7) . 2_656 O3 N2 K1 50.76(7) . 2_656 O3 N2 O4 120.21(12) . . C1 N2 K1 171.37(9) . 2_656 C1 N2 O4 117.43(11) . . C1 N2 O3 122.36(12) . . O2 N1 O1 120.97(13) . . C1 N1 O1 123.61(12) . . C1 N1 O2 115.42(12) . . N3 N4 K1 113.01(9) . 1_554 C3 N4 K1 139.60(10) . 1_554 C3 N4 N3 104.94(12) . . N4 N3 K1 104.69(8) . 3_666 N4 N3 K1 134.31(10) . 4_565 C2 N3 K1 108.64(10) . 3_666 C2 N3 K1 105.10(10) . 4_565 C2 N3 N4 106.98(12) . . H5a N5 C3 118.3(15) . . H5b N5 C3 117.5(14) . . H5b N5 H5a 121.8(19) . . N3 C2 O5 112.58(12) . . C1 C2 O5 118.88(13) . . C1 C2 N3 128.52(13) . . N4 C3 O5 113.37(13) . . N5 C3 O5 117.30(13) . . N5 C3 N4 129.33(14) . . N1 C1 N2 122.39(12) . . C2 C1 N2 119.32(13) . . C2 C1 N1 117.55(12) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 K1 O4 2.9437(11) 3_666 K1 O4 3.2008(12) 2_646 K1 O4 2.9558(13) 4_576 K1 O3 2.7121(12) . K1 O3 2.7965(11) 2_646 K1 O1 2.7541(12) . K1 N2 3.4118(13) 2_646 K1 N4 2.8957(13) 1_556 K1 N3 3.0757(15) 4_566 K1 N3 3.0510(14) 3_666 O5 C2 1.3763(17) . O5 C3 1.3567(16) . O4 N2 1.2601(16) . O3 N2 1.2430(15) . O1 N1 1.2368(16) . O2 N1 1.2492(17) . N2 C1 1.3760(18) . N1 C1 1.3935(19) . N4 N3 1.4163(16) . N4 C3 1.302(2) . N3 C2 1.279(2) . N5 C3 1.337(2) . N5 H5a 0.84(2) . N5 H5b 0.90(2) . C2 C1 1.4506(18) .