#------------------------------------------------------------------------------ #$Date: 2025-02-01 16:06:44 +0200 (Sat, 01 Feb 2025) $ #$Revision: 297563 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573829.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_1573829 loop_ _publ_author_name 'Maximilian H. Pohle' 'Thomas Lohmiller' 'Michael B\"ohme' 'Micha\/l Rams' 'Sven Ziegenbalg' 'Helmar G\"orls' 'Alexander Schnegg' 'Winfried Plass' _publ_section_title ; THz-EPR-based Magneto-Structural Correlations for Cobalt(II) Single-Ion Magnets With Bis-Chelate Coordination ; _journal_issue 60 _journal_name_full 'Chemistry - A European Journal' _journal_page_first e202401545(1) _journal_page_last e202401545(14) _journal_paper_doi 10.1002/chem.202401545 _journal_volume 30 _journal_year 2024 _chemical_formula_moiety 'C26 H20 Co N2 O2' _chemical_formula_sum 'C26 H20 Co N2 O2' _chemical_formula_weight 451.37 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 66.959(2) _cell_angle_beta 68.554(3) _cell_angle_gamma 78.113(3) _cell_formula_units_Z 2 _cell_length_a 9.3631(5) _cell_length_b 10.7924(5) _cell_length_c 12.2073(6) _cell_measurement_reflns_used 10804 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 27.483 _cell_measurement_theta_min 2.056 _cell_volume 1053.70(9) _computing_cell_refinement DENZO _computing_data_collection COLLECT _computing_data_reduction DENZO _computing_molecular_graphics SHELXTL/PC _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi + omega - scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 10804 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.483 _diffrn_reflns_theta_min 2.056 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6272 _exptl_absorpt_correction_type multi-scan _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_crystal_colour brown _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 466 _exptl_crystal_size_max 0.122 _exptl_crystal_size_mid 0.078 _exptl_crystal_size_min 0.066 _refine_diff_density_max 0.330 _refine_diff_density_min -0.415 _refine_diff_density_rms 0.066 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 360 _refine_ls_number_reflns 4754 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0494 _refine_ls_R_factor_gt 0.0407 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1.2374P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0873 _refine_ls_wR_factor_ref 0.0922 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4196 _reflns_number_total 4754 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file chem.202401545.cif _cod_data_source_block FO6032_2 _cod_database_code 1573829 _shelx_shelxl_version_number 2019/1 _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_min 0.904 _shelx_estimated_absorpt_t_max 0.947 _shelx_res_file ; TITL p1 in P-1 fo6032.res created by SHELXL-2019/1 at 15:56:28 on 31-Mar-2023 CELL 0.71073 9.3631 10.7924 12.2073 66.959 68.554 78.113 ZERR 2.00 0.0005 0.0005 0.0006 0.002 0.003 0.003 LATT 1 SFAC C H N O CO UNIT 52 40 4 4 2 L.S. 8 BOND $H ACTA FMAP 2 PLAN 24 TEMP -140 SHEL 9999 0.77 SIZE 0.122 0.078 0.066 REM COLOR:brown WGHT 0.017000 1.237400 FVAR 0.70859 CO1 5 0.571080 0.587089 0.738190 11.00000 0.01643 0.03020 = 0.02045 -0.01257 -0.00472 -0.00227 O1 4 0.406413 0.722124 0.753190 11.00000 0.02042 0.03946 = 0.02565 -0.01692 -0.00874 0.00240 O2 4 0.510095 0.412736 0.777981 11.00000 0.02420 0.03165 = 0.01873 -0.01046 -0.00295 -0.00690 N1 3 0.663239 0.620407 0.847148 11.00000 0.01780 0.02489 = 0.01781 -0.00704 -0.00459 -0.00373 N2 3 0.718473 0.603237 0.567972 11.00000 0.01576 0.02551 = 0.02046 -0.00821 -0.00598 -0.00078 C1 1 0.367540 0.790756 0.828709 11.00000 0.01908 0.02767 = 0.01843 -0.00638 -0.00158 -0.00365 C2 1 0.234459 0.880679 0.831461 11.00000 0.02098 0.03174 = 0.02528 -0.00470 -0.00498 -0.00109 H2 2 0.180971 0.891287 0.772853 11.00000 0.02843 C3 1 0.186920 0.956502 0.907676 11.00000 0.02545 0.02558 = 0.02988 -0.00486 0.00055 0.00082 H3 2 0.102317 1.022240 0.903825 11.00000 0.03601 C4 1 0.268959 0.947326 0.986537 11.00000 0.03611 0.02649 = 0.02920 -0.01268 0.00014 -0.00142 H4 2 0.234287 0.999117 1.042603 11.00000 0.04381 C5 1 0.399603 0.862559 0.984756 11.00000 0.02984 0.02872 = 0.02135 -0.00988 -0.00195 -0.00494 H5 2 0.458953 0.850919 1.040022 11.00000 0.04391 C6 1 0.454202 0.782853 0.906521 11.00000 0.02251 0.02397 = 0.01884 -0.00762 -0.00333 -0.00429 C7 1 0.595324 0.702207 0.909081 11.00000 0.02202 0.02713 = 0.01861 -0.00737 -0.00549 -0.00618 H7 2 0.645104 0.711596 0.963656 11.00000 0.02155 C8 1 0.814058 0.561744 0.850105 11.00000 0.01725 0.03088 = 0.01536 -0.00568 -0.00560 -0.00442 C9 1 0.925133 0.639610 0.837203 11.00000 0.02251 0.03042 = 0.02475 -0.01015 -0.00537 -0.00630 H9 2 0.901154 0.731084 0.825150 11.00000 0.02687 C10 1 1.071881 0.580844 0.836176 11.00000 0.02038 0.04697 = 0.02492 -0.01393 -0.00491 -0.00874 H10 2 1.147613 0.638380 0.826652 11.00000 0.03980 C11 1 1.108819 0.446739 0.847071 11.00000 0.01852 0.04455 = 0.02281 -0.01209 -0.00505 0.00336 H11 2 1.213248 0.404501 0.844761 11.00000 0.03611 C12 1 0.998057 0.370049 0.858804 11.00000 0.02756 0.03069 = 0.02755 -0.01042 -0.00519 0.00219 H12 2 1.024194 0.278142 0.863318 11.00000 0.03929 C13 1 0.851235 0.428044 0.859262 11.00000 0.02292 0.02890 = 0.02584 -0.00927 -0.00560 -0.00409 H13 2 0.776803 0.377638 0.868053 11.00000 0.03789 C14 1 0.534934 0.353373 0.695943 11.00000 0.01838 0.02775 = 0.02058 -0.00966 -0.00821 0.00036 C15 1 0.461288 0.234856 0.734355 11.00000 0.02472 0.02939 = 0.02319 -0.00614 -0.00668 -0.00623 H15 2 0.396926 0.203927 0.816201 11.00000 0.03157 C16 1 0.483635 0.166598 0.654528 11.00000 0.03022 0.02526 = 0.03115 -0.00771 -0.01384 -0.00518 H16 2 0.437101 0.084694 0.686561 11.00000 0.02963 C17 1 0.579682 0.212969 0.530993 11.00000 0.02584 0.03125 = 0.02905 -0.01551 -0.01181 0.00136 H17 2 0.594832 0.163323 0.472218 11.00000 0.02850 C18 1 0.652472 0.328902 0.490081 11.00000 0.02215 0.02952 = 0.02176 -0.00960 -0.00757 0.00029 H18 2 0.720297 0.364743 0.404256 11.00000 0.02908 C19 1 0.633192 0.401496 0.569628 11.00000 0.01599 0.02534 = 0.02103 -0.00786 -0.00721 0.00041 C20 1 0.718166 0.519404 0.514806 11.00000 0.01824 0.02688 = 0.01826 -0.00765 -0.00577 0.00096 H20 2 0.780272 0.535340 0.428784 11.00000 0.02279 C21 1 0.820416 0.710203 0.498249 11.00000 0.01893 0.02837 = 0.01963 -0.00550 -0.00958 -0.00289 C22 1 0.776099 0.831509 0.520384 11.00000 0.02246 0.03240 = 0.02557 -0.01229 -0.00842 -0.00188 H22 2 0.684005 0.841048 0.578705 11.00000 0.02196 C23 1 0.872490 0.936482 0.457142 11.00000 0.03391 0.02805 = 0.03559 -0.01135 -0.01643 -0.00296 H23 2 0.839102 1.022543 0.469171 11.00000 0.03250 C24 1 1.013893 0.920839 0.370674 11.00000 0.02889 0.02979 = 0.03322 -0.00101 -0.01448 -0.00998 H24 2 1.079904 0.994971 0.327887 11.00000 0.03711 C25 1 1.058702 0.800053 0.348723 11.00000 0.01968 0.03591 = 0.02784 -0.00419 -0.00772 -0.00200 H25 2 1.154672 0.784945 0.292545 11.00000 0.03844 C26 1 0.963088 0.693912 0.413319 11.00000 0.02078 0.02709 = 0.02557 -0.00591 -0.00739 -0.00105 H26 2 0.996883 0.610194 0.401077 11.00000 0.02292 HKLF 4 REM p1 in P-1 REM wR2 = 0.0922, GooF = S = 1.063, Restrained GooF = 1.063 for all data REM R1 = 0.0407 for 4196 Fo > 4sig(Fo) and 0.0494 for all 4754 data REM 360 parameters refined using 0 restraints END WGHT 0.0171 1.2360 REM Highest difference peak 0.330, deepest hole -0.415, 1-sigma level 0.066 Q1 1 0.8202 0.8938 0.4842 11.00000 0.05 0.33 Q2 1 0.5237 0.7412 0.9001 11.00000 0.05 0.32 Q3 1 1.0940 0.5201 0.8130 11.00000 0.05 0.32 Q4 1 0.2376 0.9346 0.8471 11.00000 0.05 0.30 Q5 1 0.4130 0.7591 0.8844 11.00000 0.05 0.28 Q6 1 0.8662 0.5865 0.8701 11.00000 0.05 0.27 Q7 1 0.9987 0.8610 0.3617 11.00000 0.05 0.27 Q8 1 0.2931 0.8360 0.8284 11.00000 0.05 0.26 Q9 1 0.5589 0.6767 0.6506 11.00000 0.05 0.25 Q10 1 0.9472 0.9025 0.4326 11.00000 0.05 0.25 Q11 1 0.7484 0.6029 0.8364 11.00000 0.05 0.25 Q12 1 0.4874 0.6611 0.7702 11.00000 0.05 0.25 Q13 1 0.6682 0.3440 0.5480 11.00000 0.05 0.25 Q14 1 1.0378 0.4149 0.8642 11.00000 0.05 0.24 Q15 1 1.0446 1.0009 0.2166 11.00000 0.05 0.24 Q16 1 0.9932 0.7601 0.3684 11.00000 0.05 0.24 Q17 1 0.4182 0.8165 0.9490 11.00000 0.05 0.24 Q18 1 1.0513 0.8488 0.3837 11.00000 0.05 0.24 Q19 1 0.4440 0.8535 0.9127 11.00000 0.05 0.24 Q20 1 0.6843 0.5777 0.6672 11.00000 0.05 0.23 Q21 1 0.6426 0.6336 0.7986 11.00000 0.05 0.23 Q22 1 0.5143 0.2782 0.7124 11.00000 0.05 0.23 Q23 1 0.9174 0.3977 0.8893 11.00000 0.05 0.23 Q24 1 0.3538 0.9224 0.9474 11.00000 0.05 0.23 ; _shelx_res_checksum 9341 _shelx_hkl_file ; -2 0 0 1837.58 65.0089 2 2 0 0 1768.46 74.3663 4 2 0 0 1752.85 76.2866 2 -3 0 0 160.598 14.2889 2 3 0 0 178.234 17.7457 2 3 0 0 158.836 9.49012 4 -4 0 0 17.9980 1.94449 2 4 0 0 17.3120 2.02837 2 4 0 0 16.2187 1.67076 4 -5 0 0 495.803 21.8205 2 5 0 0 493.139 19.2342 2 5 0 0 523.048 34.8901 4 -6 0 0 316.307 18.2366 2 6 0 0 311.160 23.6279 4 6 0 0 314.269 13.4427 2 7 0 0 207.301 9.58907 2 7 0 0 204.935 18.8714 4 8 0 0 129.003 9.23404 2 8 0 0 110.207 9.59831 4 9 0 0 8.15242 2.11172 2 10 0 0 3.38660 2.01311 2 11 0 0 5.78321 2.01054 2 11 -1 0 16.6030 2.90331 2 10 -1 0 41.5926 3.68160 2 9 -1 0 95.7934 6.18679 2 8 -1 0 194.270 24.3315 4 8 -1 0 208.114 11.2856 2 7 -1 0 41.8352 5.49476 4 7 -1 0 45.7564 2.84926 2 6 -1 0 1.67498 1.13545 2 6 -1 0 3.26834 1.45148 4 -6 1 0 1.35687 0.96220 2 5 -1 0 82.8167 3.39108 2 -5 1 0 87.0497 3.79182 2 4 -1 0 36.7618 2.29524 2 -4 1 0 35.1350 1.87124 2 3 -1 0 89.3338 4.25254 2 -3 1 0 83.5359 3.27563 2 2 -1 0 54.9383 2.45705 2 -2 1 0 54.9035 2.06926 2 0 -1 0 3091.96 139.913 4 0 1 0 4214.60 225.453 1 0 1 0 3834.30 150.849 4 -1 -1 0 711.665 30.7422 2 -1 -1 0 713.482 33.6974 4 -1 -1 0 716.641 30.8494 1 1 1 0 727.005 34.4487 1 1 1 0 712.921 28.7783 4 1 1 0 712.783 31.0753 2 -2 -1 0 1593.95 69.2196 4 -2 -1 0 1611.11 55.2584 2 -2 -1 0 1603.68 94.4801 1 2 1 0 1582.81 68.1057 4 2 1 0 1566.05 72.6594 2 2 1 0 1577.59 64.5350 1 -3 -1 0 10.5967 1.54058 4 -3 -1 0 9.21616 1.00274 2 3 1 0 11.8321 1.20006 2 3 1 0 13.0996 1.41424 4 3 1 0 14.2822 2.03789 1 -4 -1 0 196.531 12.2099 4 -4 -1 0 211.995 8.16405 2 4 1 0 213.813 13.1929 4 4 1 0 200.479 7.77401 2 4 1 0 212.539 12.4606 1 -5 -1 0 41.3223 3.19496 2 5 1 0 41.6134 3.65946 4 5 1 0 46.2490 2.51543 2 5 1 0 40.5837 3.91349 1 -6 -1 0 291.000 10.5566 2 6 1 0 299.559 20.8625 1 6 1 0 272.082 10.4940 2 6 1 0 292.472 24.0994 4 7 1 0 320.906 24.4098 1 7 1 0 308.507 29.6077 4 7 1 0 293.598 13.3618 2 8 1 0 127.019 15.1730 4 8 1 0 111.071 6.60706 2 9 1 0 24.8079 2.68336 2 10 1 0 25.0304 2.96194 2 11 1 0 1.81869 1.62845 2 11 -2 0 109.722 6.18582 2 11 -2 0 86.5850 10.1870 3 10 -2 0 58.2171 6.07284 2 9 -2 0 325.275 18.8903 2 8 -2 0 207.845 9.63698 2 8 -2 0 181.841 17.2473 4 7 -2 0 130.262 4.90030 2 7 -2 0 127.317 10.3331 4 6 -2 0 3.43201 1.18249 2 5 -2 0 1006.51 39.2494 2 4 -2 0 293.848 11.8415 2 3 -2 0 827.761 33.3353 2 2 -2 0 28.1577 1.70561 3 1 -2 0 121.980 6.71204 1 1 -2 0 132.715 6.10772 3 -1 2 0 137.406 6.44150 1 -1 2 0 137.374 5.33934 3 0 -2 0 11.2679 1.73319 4 0 -2 0 10.0116 2.04397 1 0 2 0 9.05665 0.73574 3 0 2 0 7.33435 1.60303 1 0 2 0 9.85631 1.90723 4 -1 -2 0 4795.20 201.740 1 -1 -2 0 4467.65 204.309 4 1 2 0 4616.70 198.105 4 1 2 0 4387.52 219.773 1 -2 -2 0 2269.59 92.8601 1 -2 -2 0 2124.62 79.0330 2 -2 -2 0 2257.17 107.763 4 2 2 0 2245.88 100.509 2 2 2 0 2312.47 104.834 1 2 2 0 2244.81 101.206 4 -3 -2 0 56.9314 3.40457 4 -3 -2 0 54.5458 3.73955 1 -3 -2 0 49.4000 2.54328 2 3 2 0 56.0372 3.47441 4 3 2 0 52.3324 3.45783 2 3 2 0 52.0362 4.14108 1 -4 -2 0 74.2179 4.02701 4 -4 -2 0 63.9592 3.04212 2 4 2 0 63.7729 3.16238 2 4 2 0 73.3014 5.71661 4 4 2 0 63.7183 5.32575 1 -5 -2 0 141.483 5.66300 2 -5 -2 0 152.508 6.18652 4 5 2 0 142.534 10.5447 4 5 2 0 150.001 11.4091 1 5 2 0 157.139 6.53374 2 -6 -2 0 0.33305 1.27114 4 6 2 0 2.04688 2.32907 4 6 2 0 4.17744 3.29524 1 6 2 0 1.19373 1.22326 2 7 2 0 94.7066 4.40904 2 7 2 0 91.6078 9.83554 4 7 2 0 88.6455 8.47013 1 8 2 0 155.005 18.8120 4 8 2 0 171.794 8.76420 2 9 2 0 198.857 8.10622 2 10 2 0 152.352 10.4085 2 11 2 0 42.9853 3.74544 2 10 -3 0 122.309 10.7532 2 10 -3 0 116.557 12.2113 3 9 -3 0 188.808 12.2142 2 9 -3 0 196.746 13.4056 3 8 -3 0 14.9483 2.25401 2 7 -3 0 10.9516 2.10731 2 6 -3 0 43.5621 2.29505 2 5 -3 0 205.185 7.44960 2 4 -3 0 441.110 24.5017 3 4 -3 0 415.986 17.6649 2 3 -3 0 1878.86 83.0987 3 2 -3 0 669.406 33.9143 3 2 -3 0 673.923 42.2698 1 1 -3 0 592.655 26.5703 4 1 -3 0 678.571 27.3130 3 1 -3 0 606.172 25.3974 1 -1 3 0 702.543 24.9972 3 -1 3 0 694.702 33.5587 1 0 -3 0 181.052 13.8505 1 0 -3 0 191.393 15.3758 4 0 3 0 167.627 11.8074 4 0 3 0 182.375 10.2074 3 0 3 0 165.773 13.2908 1 -1 -3 0 2.95237 0.79655 2 -1 -3 0 1.16749 2.16666 4 1 3 0 2.93680 2.57492 1 -2 -3 0 1322.64 66.5361 4 -2 -3 0 1308.02 56.6739 2 -2 -3 0 1348.28 47.5671 1 2 3 0 1205.37 61.6718 1 2 3 0 1266.74 56.1880 2 2 3 0 1278.61 59.4035 4 -3 -3 0 255.694 8.99608 2 -3 -3 0 261.619 11.1498 4 -3 -3 0 274.676 11.6732 1 3 3 0 265.115 11.3550 2 3 3 0 266.358 11.0837 1 3 3 0 259.988 12.4125 4 -4 -3 0 93.8304 5.25179 1 -4 -3 0 101.877 5.89737 4 -4 -3 0 95.7037 4.49591 2 4 3 0 92.5349 6.84867 4 4 3 0 92.2790 4.36982 2 4 3 0 102.598 5.87439 1 -5 -3 0 76.4814 4.58173 4 -5 -3 0 83.1457 4.57885 2 5 3 0 79.5365 3.65508 2 5 3 0 87.9316 7.07861 4 5 3 0 72.2770 7.46344 1 -6 -3 0 449.740 16.7488 4 6 3 0 414.047 24.6990 1 6 3 0 459.820 19.8292 2 6 3 0 435.791 40.5748 4 -7 -3 0 61.1974 4.00765 4 7 3 0 57.6778 6.43915 4 7 3 0 60.6562 3.76616 2 8 3 0 71.7928 4.83753 2 9 3 0 250.079 10.4112 2 10 3 0 169.764 10.7008 2 11 3 0 119.509 6.27600 2 10 -4 0 30.0132 3.82808 2 10 -4 0 20.5115 3.70544 3 9 -4 0 -1.4841 1.45467 2 9 -4 0 3.25772 1.59526 3 8 -4 0 -0.1952 1.09166 2 8 -4 0 0.04126 1.54525 3 7 -4 0 1.41347 1.34307 2 7 -4 0 0.55665 1.09792 3 6 -4 0 138.885 6.82359 3 6 -4 0 124.348 5.96500 2 5 -4 0 227.725 8.82710 2 5 -4 0 233.443 10.7006 3 4 -4 0 155.103 5.76997 3 4 -4 0 156.713 9.54741 1 4 -4 0 151.270 5.93912 2 3 -4 0 7.44145 2.64656 1 3 -4 0 7.16189 1.00507 3 2 -4 0 86.1529 5.77480 4 2 -4 0 84.2570 5.79178 1 2 -4 0 96.9596 5.60284 3 1 -4 0 31.7291 1.45566 3 1 -4 0 22.2440 3.20999 1 1 -4 0 31.3581 3.48676 4 -1 4 0 28.3946 1.33652 3 -1 4 0 26.8922 3.24741 1 0 -4 0 1340.24 53.3270 1 0 -4 0 1204.06 62.9044 4 0 4 0 1222.51 42.6659 4 0 4 0 1172.54 65.9344 1 0 4 0 1202.15 49.0105 3 -1 -4 0 760.200 27.3379 2 -1 -4 0 691.963 38.9249 4 -1 -4 0 787.135 27.0381 1 1 4 0 755.345 38.2733 1 1 4 0 750.007 33.1425 4 -2 -4 0 953.629 34.3865 2 -2 -4 0 913.283 41.1281 4 -2 -4 0 958.636 32.6203 1 2 4 0 986.623 42.3795 4 2 4 0 984.855 39.7861 2 2 4 0 1085.19 35.9996 1 -3 -4 0 342.783 14.9056 2 -3 -4 0 351.422 17.5603 4 -3 -4 0 370.042 16.1238 1 3 4 0 352.908 16.3300 2 3 4 0 344.250 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38.9294 3.33458 2 5 -1 -4 209.801 9.44623 2 5 -1 -4 204.676 8.23463 3 -5 1 4 212.520 11.6458 2 4 -1 -4 11.5409 1.93010 4 4 -1 -4 12.3288 1.84332 3 4 -1 -4 9.05614 1.15716 2 -4 1 4 10.1265 1.06391 2 3 -1 -4 29.9420 2.04145 3 3 -1 -4 25.6793 1.70427 2 3 -1 -4 24.3841 2.35102 4 -3 1 4 26.3167 1.42593 2 2 -1 -4 330.050 13.5968 4 2 -1 -4 335.722 14.5900 3 -2 1 4 317.950 9.42223 2 1 -1 -4 2408.34 114.174 3 1 -1 -4 2447.40 99.0828 4 -1 1 4 2384.48 106.306 3 -1 1 4 2430.80 107.205 2 0 -1 -4 10.5249 1.61783 4 0 -1 -4 11.6825 1.63395 3 -1 -1 -4 1005.63 40.0036 4 -1 -1 -4 1071.93 47.3106 3 1 1 4 1074.23 37.7227 3 -2 -1 -4 3383.02 164.727 3 -2 -1 -4 3447.01 123.519 1 -2 -1 -4 3399.28 107.102 4 2 1 4 3527.66 135.244 2 2 1 4 3347.74 119.264 3 -3 -1 -4 678.861 19.0409 4 -3 -1 -4 676.439 26.6557 2 3 1 4 673.722 27.0527 3 3 1 4 667.438 28.6473 2 3 1 4 668.977 20.4630 1 -4 -1 -4 0.76975 0.96415 2 4 1 4 2.07823 1.14659 3 4 1 4 4.06025 1.08105 2 4 1 4 2.58265 1.32057 1 -5 -1 -4 550.147 22.7995 2 5 1 4 526.627 18.8116 2 5 1 4 532.641 19.3976 1 6 1 4 310.381 23.8533 1 6 1 4 296.957 10.7035 2 7 1 4 867.087 72.6677 1 7 1 4 838.465 31.0955 2 8 1 4 148.021 5.91235 2 8 1 4 140.763 11.9406 1 9 1 4 101.016 11.1251 1 9 1 4 115.547 5.82975 2 10 1 4 2.40520 2.00176 2 11 1 4 56.2745 5.63858 2 12 1 4 44.3957 3.82501 2 9 -2 -4 65.3587 7.01983 3 8 -2 -4 106.508 5.45209 2 8 -2 -4 114.382 8.16820 3 7 -2 -4 46.5690 4.58354 3 7 -2 -4 51.5958 2.97041 2 6 -2 -4 30.3508 2.16512 2 -6 2 4 33.2139 2.87171 2 -5 2 4 0.97167 0.75983 2 4 -2 -4 666.705 26.1624 2 4 -2 -4 592.006 32.4195 4 4 -2 -4 651.027 31.1589 3 -4 2 4 663.237 21.0371 2 3 -2 -4 26.6288 2.81893 4 3 -2 -4 31.9025 1.40202 2 -3 2 4 32.8426 1.52925 2 2 -2 -4 1649.86 81.8193 3 2 -2 -4 1712.44 69.6614 2 -2 2 4 1759.02 58.4740 2 1 -2 -4 747.309 34.9151 3 -1 2 4 739.225 36.2206 3 0 -2 -4 36.0479 2.26650 3 0 2 4 38.7296 2.45634 3 0 2 4 37.4086 1.61131 2 -1 -2 -4 289.139 14.9565 3 1 2 4 271.440 13.4760 3 1 2 4 273.812 12.0733 2 -2 -2 -4 0.28349 1.14931 1 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25.7880 2 3 -3 -4 774.666 47.7247 3 2 -3 -4 904.920 28.0864 2 2 -3 -4 868.225 49.1416 3 -2 3 4 869.852 37.8553 3 1 -3 -4 34.5313 3.01315 3 -1 3 4 29.5265 2.16061 3 0 -3 -4 30.4945 1.03191 2 0 -3 -4 31.3752 2.63608 3 0 3 4 34.4629 2.27414 3 0 3 4 36.0994 1.31312 2 -1 -3 -4 59.6685 2.39392 2 -1 -3 -4 61.8600 3.89000 1 -1 -3 -4 68.3550 4.07471 3 1 3 4 70.1223 4.08655 3 1 3 4 63.4508 2.56311 2 -2 -3 -4 322.576 14.0389 3 -2 -3 -4 339.535 13.8995 2 -2 -3 -4 358.846 14.4294 1 2 3 4 358.340 15.8258 1 2 3 4 354.081 11.1900 3 2 3 4 353.502 12.4720 2 -3 -3 -4 1741.90 72.3245 2 -3 -3 -4 1814.12 69.3740 1 3 3 4 1730.26 64.9871 2 3 3 4 1860.72 69.1801 1 3 3 4 1767.31 75.7896 3 -4 -3 -4 1999.47 79.9764 1 -4 -3 -4 1871.09 87.9272 4 -4 -3 -4 1953.18 72.6298 2 4 3 4 2006.25 93.7922 1 4 3 4 1972.40 72.3167 3 4 3 4 1936.83 70.4549 2 -5 -3 -4 1136.51 40.0009 1 -5 -3 -4 1070.48 42.5002 4 -5 -3 -4 1094.47 40.3421 2 5 3 4 1093.70 37.4529 2 5 3 4 1108.45 60.5126 1 -6 -3 -4 101.023 3.69996 4 6 3 4 96.9512 8.11957 1 6 3 4 96.1832 4.82380 2 7 3 4 1.05590 1.36988 2 7 3 4 -1.1188 2.69276 1 8 3 4 652.513 54.3711 1 8 3 4 644.677 23.9307 2 9 3 4 30.3566 3.12292 2 9 3 4 26.0345 4.76190 1 10 3 4 508.116 25.0850 2 11 3 4 72.7640 5.10150 2 12 3 4 2.33607 1.77177 2 9 -4 -4 42.6581 4.05526 3 8 -4 -4 2.86658 1.67218 3 7 -4 -4 -1.2677 0.94342 2 7 -4 -4 -0.1434 1.19567 3 6 -4 -4 169.087 9.34176 3 6 -4 -4 162.419 7.08549 2 5 -4 -4 821.252 33.5923 3 5 -4 -4 799.583 30.2643 2 4 -4 -4 493.931 16.3462 2 4 -4 -4 446.608 23.5644 3 3 -4 -4 266.015 14.9132 3 3 -4 -4 286.213 10.4415 2 2 -4 -4 475.468 21.9546 3 2 -4 -4 470.121 15.1183 2 -2 4 4 431.556 17.7547 3 1 -4 -4 126.765 5.51656 3 1 -4 -4 113.898 4.03905 2 -1 4 4 121.667 6.03664 3 0 -4 -4 5.78049 1.51877 3 0 -4 -4 4.25112 2.60600 1 0 -4 -4 3.43226 0.50128 2 -1 -4 -4 98.5349 5.73384 1 -1 -4 -4 103.102 5.34743 3 -1 -4 -4 90.1317 3.75165 2 1 4 4 96.3895 6.39367 3 1 4 4 92.0041 3.82747 2 -2 -4 -4 626.668 24.9319 3 -2 -4 -4 650.208 32.6880 1 -2 -4 -4 598.922 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24.1013 4.31574 1 -4 -7 -12 21.8280 3.42272 3 4 7 12 21.8926 2.22792 2 -5 -7 -12 16.6733 3.95174 3 -5 -7 -12 19.5595 3.66561 1 5 7 12 23.3206 1.96038 2 6 7 12 73.6327 5.46583 2 7 7 12 312.301 15.0991 2 8 7 12 86.6570 5.01026 2 9 7 12 28.5492 4.45056 2 10 7 12 6.23834 2.47871 2 2 -8 -12 16.4212 3.88603 3 1 -8 -12 60.8222 7.21154 1 1 -8 -12 63.1497 7.19985 3 0 -8 -12 136.496 13.8048 1 0 -8 -12 141.114 11.9196 3 -1 -8 -12 25.9836 5.69215 1 -1 -8 -12 36.6703 5.47698 3 -2 -8 -12 24.0879 4.74889 3 -3 -8 -12 23.8755 4.56164 1 -4 -8 -12 77.0961 7.70434 3 -4 -8 -12 76.2566 6.89978 1 4 8 12 70.9291 4.42977 2 -5 -8 -12 21.9790 3.83792 3 -5 -8 -12 19.0699 4.15667 1 5 8 12 16.4779 2.00140 2 6 8 12 87.3898 6.20840 2 -7 -8 -12 169.073 16.0566 4 7 8 12 178.271 10.4648 2 8 8 12 88.8274 6.09596 2 9 8 12 6.81779 1.88678 2 10 8 12 -2.4937 1.72719 2 2 -9 -12 108.277 8.40785 3 1 -9 -12 74.7317 10.0148 1 1 -9 -12 62.1927 6.20529 3 0 -9 -12 22.9827 5.71582 1 -1 -9 -12 9.97056 4.53600 1 -1 -9 -12 15.7199 3.83877 3 -2 -9 -12 24.6470 5.60245 1 -2 -9 -12 16.2140 3.79593 3 -3 -9 -12 20.6786 4.04774 1 -4 -9 -12 364.311 33.3052 3 -4 -9 -12 318.078 35.1201 1 4 9 12 321.677 18.7696 2 -5 -9 -12 18.0829 4.81354 1 -5 -9 -12 18.7182 3.53715 3 5 9 12 23.3669 2.23402 2 -6 -9 -12 46.1989 7.18039 1 6 9 12 43.1853 3.17090 2 -7 -9 -12 39.5788 5.82469 4 7 9 12 41.7487 4.71303 2 8 9 12 81.8090 7.92669 2 9 9 12 1.41770 1.97497 2 1 -10 -12 62.5331 6.75313 3 0 -10 -12 8.25000 4.03552 3 0 -10 -12 15.5874 5.99637 1 -1 -10 -12 0.86203 3.87965 1 -1 -10 -12 -4.3538 3.05048 3 -2 -10 -12 47.3170 7.69315 1 -2 -10 -12 41.0981 5.50385 3 -3 -10 -12 27.7334 4.76282 3 -3 -10 -12 41.0003 7.07412 1 -4 -10 -12 129.624 16.4924 1 -4 -10 -12 143.599 12.6305 3 -5 -10 -12 27.9918 5.95053 1 5 10 12 37.0154 3.10578 2 -6 -10 -12 40.7408 9.43253 1 -6 -10 -12 45.9002 6.05980 4 6 10 12 50.2363 3.20792 2 7 10 12 1.65894 1.56649 2 8 10 12 73.5510 5.69927 2 9 10 12 35.3217 4.07257 2 0 -11 -12 53.7557 7.53223 3 -1 -11 -12 32.2860 5.33816 3 -1 -11 -12 42.2024 7.26317 1 -2 -11 -12 75.8671 9.79680 1 -2 -11 -12 69.3810 7.37241 3 -3 -11 -12 36.8215 7.56673 1 -3 -11 -12 36.4765 4.65704 3 -4 -11 -12 112.028 11.4294 3 -4 -11 -12 95.4854 10.9084 1 -5 -11 -12 8.72451 4.89504 1 -6 -11 -12 6.37511 3.19725 4 -6 -11 -12 10.8709 6.56779 1 6 11 12 4.76299 1.91450 2 -7 -11 -12 3.74104 2.36175 4 7 11 12 -0.7258 1.50045 2 8 11 12 -0.2064 1.55288 2 -2 -12 -12 77.3930 8.70364 3 -3 -12 -12 52.3428 6.64377 3 -3 -12 -12 36.2102 8.35742 1 -4 -12 -12 10.3078 4.45941 4 -4 -12 -12 16.6321 5.45350 1 -5 -12 -12 2.89769 5.17360 1 -5 -12 -12 -1.9182 4.55120 4 -6 -12 -12 48.7024 7.26982 4 2 -2 13 3.78203 3.73545 4 3 -2 13 -1.9047 3.47498 4 4 -2 13 2.25760 3.43735 4 6 -2 13 19.1235 3.43586 2 0 1 -13 173.008 17.4213 3 -1 1 -13 109.022 14.3418 3 -2 1 -13 9.55688 2.74036 3 -3 1 -13 2.35684 2.13892 3 4 -1 13 -1.1006 1.65255 2 5 -1 13 79.5744 6.65989 2 6 -1 13 52.9941 5.18749 2 7 -1 13 12.6840 3.06522 2 1 0 -13 2.79436 3.27827 3 0 0 -13 6.81222 3.44708 3 -1 0 -13 111.829 8.95634 3 -2 0 -13 1.57004 2.33606 3 -4 0 -13 4.98999 2.68816 3 4 0 13 8.39730 2.00162 2 -5 0 -13 72.5259 7.11341 3 5 0 13 69.2450 6.01765 2 6 0 13 85.6347 7.85304 2 7 0 13 7.15927 2.68975 2 8 0 13 17.3484 3.04388 2 2 -1 -13 18.2346 3.78427 3 1 -1 -13 20.6551 3.73692 3 0 -1 -13 79.8823 5.53931 3 -1 -1 -13 24.7718 4.13649 3 -2 -1 -13 148.250 12.5112 3 2 1 13 153.489 9.22521 2 -3 -1 -13 69.6779 6.25032 3 3 1 13 83.1930 6.90362 2 -4 -1 -13 187.789 17.6707 3 4 1 13 196.271 12.1715 2 -5 -1 -13 253.979 19.3847 3 5 1 13 257.640 16.5526 2 6 1 13 112.245 9.65395 2 7 1 13 149.201 9.81578 2 8 1 13 12.4223 2.59164 2 9 1 13 19.9615 3.66169 2 2 -2 -13 -0.3932 3.00763 3 1 -2 -13 12.4440 3.20532 3 0 -2 -13 41.1036 4.88161 3 -1 -2 -13 -0.7139 3.39336 3 1 2 13 1.14651 1.14991 2 -2 -2 -13 248.358 18.4746 3 2 2 13 235.213 15.4493 2 -3 -2 -13 248.562 19.3885 3 3 2 13 281.360 15.7738 2 -4 -2 -13 43.5058 5.42947 3 4 2 13 40.6723 3.46394 2 -5 -2 -13 291.524 21.5744 3 5 2 13 286.652 19.6395 2 6 2 13 208.516 9.65559 2 7 2 13 22.7521 2.95165 2 8 2 13 73.2843 8.10098 2 9 2 13 11.1693 2.98870 2 2 -3 -13 15.7122 3.61802 3 1 -3 -13 10.4324 4.04172 3 0 -3 -13 72.7444 6.63603 3 -1 -3 -13 14.6778 3.14281 3 -2 -3 -13 64.2420 6.43562 3 2 3 13 68.7360 5.48969 2 -3 -3 -13 10.4498 2.81168 3 3 3 13 11.9444 2.11584 2 -4 -3 -13 8.19222 2.90784 3 4 3 13 4.51056 1.58260 2 5 3 13 27.5443 2.57898 2 -6 -3 -13 0.60813 2.29717 3 6 3 13 3.25722 1.71389 2 7 3 13 31.7540 3.16006 2 8 3 13 103.005 7.81248 2 9 3 13 56.3109 5.00647 2 2 -4 -13 1.26291 2.74987 3 1 -4 -13 36.0966 5.20337 3 0 -4 -13 23.0002 3.95351 3 -1 -4 -13 137.524 10.3410 3 -2 -4 -13 216.536 18.3856 3 2 4 13 204.089 8.69635 2 -3 -4 -13 43.7518 5.25549 3 3 4 13 39.4494 3.42972 2 -4 -4 -13 6.79250 2.84816 3 -5 -4 -13 0.97952 3.05714 3 5 4 13 0.83467 1.38578 2 -6 -4 -13 9.93590 3.80037 3 6 4 13 4.16269 2.18493 2 7 4 13 132.278 8.77130 2 8 4 13 76.9902 5.27206 2 9 4 13 12.7071 2.59544 2 10 4 13 38.0950 3.99729 2 2 -5 -13 0.69451 3.39141 3 1 -5 -13 42.1371 5.91413 3 0 -5 -13 47.4106 4.77317 3 -1 -5 -13 152.999 11.9311 3 -2 -5 -13 99.4761 8.65154 3 -2 -5 -13 70.6729 8.45365 1 -3 -5 -13 4.60258 3.01840 3 -3 -5 -13 -1.0841 1.69117 1 3 5 13 0.98555 0.91506 2 -4 -5 -13 80.2900 6.87800 3 4 5 13 81.8351 5.50537 2 -5 -5 -13 47.8194 5.32836 3 5 5 13 49.4196 4.39088 2 -6 -5 -13 171.121 9.85314 3 6 5 13 141.137 8.32822 2 7 5 13 172.770 14.6332 2 8 5 13 15.8053 2.63366 2 9 5 13 -0.4975 1.63836 2 10 5 13 49.8746 5.84717 2 2 -6 -13 62.3163 6.34042 3 1 -6 -13 63.7165 6.29088 3 0 -6 -13 14.1620 3.35981 3 -1 -6 -13 257.311 27.0641 1 -1 -6 -13 237.685 16.5430 3 -2 -6 -13 31.9305 4.41705 3 -2 -6 -13 41.6369 4.81510 1 -3 -6 -13 80.4940 6.14979 3 -3 -6 -13 83.5970 9.97025 1 3 6 13 89.2782 5.75706 2 -4 -6 -13 260.383 19.7885 3 4 6 13 264.494 17.6898 2 -5 -6 -13 203.854 15.4597 3 5 6 13 213.345 10.6870 2 -6 -6 -13 616.990 30.9132 3 6 6 13 577.224 30.0212 2 7 6 13 170.293 12.2514 2 8 6 13 39.6777 4.10967 2 9 6 13 1.07660 2.05366 2 10 6 13 63.8228 6.24932 2 2 -7 -13 10.0646 3.94169 3 1 -7 -13 16.5436 5.01712 1 0 -7 -13 38.8820 6.76976 1 0 -7 -13 28.3066 4.61513 3 -2 -7 -13 145.820 11.6494 1 -2 -7 -13 142.950 9.93218 3 -3 -7 -13 78.8638 7.52785 3 -3 -7 -13 107.421 13.2099 1 -4 -7 -13 125.260 11.1407 3 -4 -7 -13 118.853 9.74242 1 4 7 13 121.908 6.10937 2 -5 -7 -13 107.005 10.9562 3 5 7 13 116.203 8.39499 2 7 7 13 38.3039 4.12130 2 8 7 13 11.6826 2.30175 2 9 7 13 -0.0410 1.54178 2 0 -8 -13 29.1408 6.68653 1 0 -8 -13 35.0841 5.85699 3 -1 -8 -13 67.2522 9.92582 1 -1 -8 -13 75.4610 7.53482 3 -2 -8 -13 64.0072 8.89905 1 -2 -8 -13 60.9716 5.80123 3 -3 -8 -13 335.531 30.1789 1 -3 -8 -13 318.894 22.9341 3 -4 -8 -13 30.0067 3.88362 3 -5 -8 -13 11.6186 3.01501 3 5 8 13 8.06923 1.55020 2 6 8 13 15.2669 1.97956 2 7 8 13 74.3114 5.42383 2 8 8 13 20.8587 2.63956 2 9 8 13 67.1397 5.78865 2 1 -9 -13 38.4489 6.62353 3 0 -9 -13 76.1284 14.0774 1 0 -9 -13 53.8053 6.36512 3 -1 -9 -13 86.3107 7.38171 3 -1 -9 -13 92.6451 14.1017 1 -2 -9 -13 102.204 8.39898 3 -2 -9 -13 86.1332 10.3866 1 -3 -9 -13 171.568 15.9767 3 -3 -9 -13 164.430 13.5890 1 -4 -9 -13 0.69070 3.53530 1 -4 -9 -13 4.27631 3.67642 3 -5 -9 -13 4.32311 3.59068 3 6 9 13 4.07101 1.19468 2 7 9 13 26.0545 3.50449 2 8 9 13 159.289 12.1701 2 9 9 13 85.9955 8.50370 2 0 -10 -13 153.666 13.5617 3 -1 -10 -13 36.4475 6.03502 3 -1 -10 -13 52.0304 11.9462 1 -2 -10 -13 18.0776 4.14435 3 -2 -10 -13 13.5994 5.26066 1 -3 -10 -13 81.1924 8.72382 1 -3 -10 -13 64.9857 9.82887 3 -4 -10 -13 49.5601 5.61034 3 -4 -10 -13 58.0486 10.1152 1 -5 -10 -13 4.76700 3.30332 3 6 10 13 24.4309 2.02569 2 7 10 13 19.4577 2.79563 2 8 10 13 18.7647 3.00749 2 -2 -11 -13 18.0417 5.77451 1 -2 -11 -13 20.7632 4.51413 3 -3 -11 -13 6.92392 5.05657 1 -3 -11 -13 -1.2037 3.38584 3 -4 -11 -13 34.7740 6.83983 1 -4 -11 -13 31.7468 5.84720 3 -6 -11 -13 30.0564 5.30021 4 3 -1 14 14.7682 2.65970 2 4 -1 14 6.41950 2.21674 2 -1 0 -14 90.3032 10.4684 3 -2 0 -14 45.8338 5.69597 3 2 0 14 39.8488 4.51205 2 -3 0 -14 23.4051 4.10936 3 3 0 14 35.5948 3.89228 2 -4 0 -14 15.8177 3.12246 3 4 0 14 14.4896 2.50956 2 5 0 14 5.84275 2.04157 2 6 0 14 64.9541 6.68396 2 0 -1 -14 33.3687 4.98185 3 -1 -1 -14 16.3921 4.30755 3 -2 -1 -14 38.2615 4.97222 3 2 1 14 48.4048 5.17066 2 3 1 14 23.0711 2.96033 2 -4 -1 -14 16.1285 3.79283 3 4 1 14 22.4774 3.47474 2 -5 -1 -14 0.46696 2.44968 3 5 1 14 -1.7929 1.99404 2 6 1 14 7.46656 2.34067 2 7 1 14 57.5330 5.74366 2 0 -2 -14 17.3083 3.48593 3 -1 -2 -14 177.336 16.8468 3 -2 -2 -14 3.95926 3.57484 3 -3 -2 -14 12.9535 3.03849 3 3 2 14 17.7784 2.76758 2 -4 -2 -14 11.7747 3.83556 3 4 2 14 10.5530 2.41928 2 -5 -2 -14 -1.4968 2.49456 3 5 2 14 -0.1202 1.67618 2 -6 -2 -14 3.32194 2.94294 3 7 2 14 22.7351 3.00648 2 8 2 14 79.4870 6.78323 2 1 -3 -14 60.0043 7.82715 3 0 -3 -14 133.188 11.7719 3 -1 -3 -14 211.478 16.4054 3 -2 -3 -14 46.6538 5.93554 3 -3 -3 -14 31.5763 5.00915 3 3 3 14 42.1196 3.89801 2 -4 -3 -14 111.136 13.1307 3 4 3 14 135.939 11.6446 2 -5 -3 -14 24.9541 4.57986 3 5 3 14 27.3386 2.89780 2 -6 -3 -14 61.7166 6.04579 3 6 3 14 52.9090 4.04166 2 7 3 14 74.2805 5.24516 2 8 3 14 7.45477 2.32052 2 1 -4 -14 13.5542 3.65971 3 0 -4 -14 66.5382 7.37683 3 -1 -4 -14 49.1686 6.48829 3 -2 -4 -14 -4.3474 3.17585 3 -3 -4 -14 96.3150 7.70551 3 -4 -4 -14 257.060 22.6752 3 4 4 14 231.344 11.4805 2 -5 -4 -14 133.446 12.8047 3 5 4 14 121.083 8.74105 2 -6 -4 -14 11.9693 3.96821 3 6 4 14 10.5620 2.35736 2 7 4 14 9.04600 2.39190 2 8 4 14 49.6825 5.28270 2 9 4 14 36.8471 3.93318 2 1 -5 -14 2.53497 3.10759 3 0 -5 -14 -1.2787 3.51063 3 -1 -5 -14 34.5817 5.49046 3 -2 -5 -14 23.5223 4.92073 3 -3 -5 -14 242.187 16.5912 3 -4 -5 -14 67.8768 9.84372 3 4 5 14 83.7321 5.79222 2 -5 -5 -14 5.28417 2.70545 3 5 5 14 10.3619 1.77728 2 -6 -5 -14 5.46740 3.70696 3 6 5 14 3.87104 1.47177 2 8 5 14 140.376 11.0827 2 9 5 14 36.9591 4.18539 2 1 -6 -14 16.1361 3.38110 3 0 -6 -14 1.98471 2.98751 3 -1 -6 -14 41.1280 6.22223 1 -1 -6 -14 51.0149 7.55597 3 -2 -6 -14 258.563 17.7019 3 -3 -6 -14 182.590 9.25788 3 -4 -6 -14 4.51628 3.30770 3 5 6 14 17.3863 2.42575 2 -6 -6 -14 -3.5758 4.56486 3 7 6 14 44.8537 5.59914 2 8 6 14 17.7496 2.82771 2 9 6 14 47.8300 5.38643 2 0 -7 -14 5.51506 3.47484 3 0 -7 -14 -1.8442 4.50857 1 -1 -7 -14 40.6530 7.81374 1 -1 -7 -14 51.8297 5.39611 3 -2 -7 -14 111.010 9.89712 3 -2 -7 -14 82.4824 12.6890 1 -3 -7 -14 9.15342 3.11843 3 -4 -7 -14 5.32332 3.00047 3 -5 -7 -14 17.8277 4.49001 3 5 7 14 19.2700 2.20476 2 -6 -7 -14 56.8672 7.06162 3 6 7 14 63.2216 3.83815 2 7 7 14 119.814 9.27370 2 8 7 14 23.1396 3.54378 2 9 7 14 38.0806 4.61239 2 0 -8 -14 7.46897 4.76626 1 0 -8 -14 15.9293 4.63987 3 -1 -8 -14 85.9448 9.06355 3 -1 -8 -14 83.2749 12.7873 1 -2 -8 -14 6.53582 3.35477 3 -2 -8 -14 1.28148 5.51637 1 -3 -8 -14 4.99394 3.20144 3 -4 -8 -14 36.0389 5.52168 3 -5 -8 -14 32.7825 4.71123 3 7 8 14 23.1835 2.83622 2 8 8 14 8.72182 2.11255 2 -1 -9 -14 14.6688 7.58949 1 -1 -9 -14 27.1402 5.45951 3 -2 -9 -14 4.73459 3.49520 3 -2 -9 -14 0.05321 2.80017 1 -3 -9 -14 4.54319 3.25385 3 -4 -9 -14 8.74979 3.39015 3 -5 -9 -14 36.4594 5.40844 3 7 9 14 14.7502 2.91508 2 8 9 14 2.12434 1.48688 2 -2 -10 -14 45.6180 8.43676 1 -2 -10 -14 58.6566 7.39364 3 -3 -10 -14 124.479 13.8261 3 -4 -10 -14 90.6918 10.3983 3 -5 -10 -14 9.55155 3.21563 3 -2 -2 -15 143.705 15.6611 3 -3 -2 -15 195.112 12.9237 3 -4 -2 -15 136.494 19.4247 3 4 2 15 159.253 12.8157 2 -5 -2 -15 38.0004 7.58144 3 5 2 15 32.5981 3.67254 2 -6 -2 -15 7.31641 2.33065 3 6 2 15 7.83039 2.27551 2 -1 -3 -15 17.2673 5.20598 3 -2 -3 -15 111.841 11.2431 3 -3 -3 -15 184.715 14.4266 3 -4 -3 -15 121.462 14.3000 3 4 3 15 152.644 15.5654 2 -5 -3 -15 15.7279 4.15456 3 5 3 15 11.4939 3.19204 2 -6 -3 -15 7.47352 3.58119 3 6 3 15 6.20252 2.01259 2 7 3 15 55.1484 5.65496 2 -1 -4 -15 60.5897 6.64181 3 -2 -4 -15 65.3575 8.85413 3 -3 -4 -15 34.3637 4.93293 3 -4 -4 -15 13.3882 4.39374 3 -5 -4 -15 4.85835 2.72281 3 5 4 15 3.65581 1.62213 2 -6 -4 -15 20.1241 4.97228 3 6 4 15 19.8986 2.69811 2 7 4 15 33.8301 3.71549 2 -1 -5 -15 103.572 6.65933 3 -2 -5 -15 15.7971 4.63080 3 -3 -5 -15 19.2277 5.16955 3 -4 -5 -15 104.591 12.6775 3 -5 -5 -15 124.533 13.9942 3 -6 -5 -15 206.148 16.1695 3 6 5 15 194.733 17.9937 2 7 5 15 35.6920 4.52058 2 -1 -6 -15 19.5535 3.89774 3 -2 -6 -15 -0.8945 3.68216 3 -3 -6 -15 8.12791 3.46956 3 -4 -6 -15 120.994 13.7475 3 -5 -6 -15 21.4519 3.79732 3 -6 -6 -15 87.2451 8.09803 3 6 6 15 63.2122 6.10169 2 7 6 15 89.3755 7.04191 2 -2 -7 -15 3.62600 3.17437 3 -3 -7 -15 153.316 12.0778 3 -4 -7 -15 29.1931 5.21519 3 -5 -7 -15 18.0445 3.83266 3 -6 -7 -15 4.87898 4.58378 3 7 7 15 1.32763 1.59201 2 -2 -8 -15 135.324 12.9241 3 -3 -8 -15 93.0713 7.11319 3 -4 -8 -15 10.8422 3.55998 3 -5 -8 -15 46.9027 5.54576 3 -6 -8 -15 34.1154 6.54284 3 -4 -9 -15 0.10789 3.72047 3 -5 -9 -15 10.4330 4.17575 3 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 32205 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Co1 Co 0.57108(3) 0.58709(3) 0.73819(3) 0.02138(9) Uani 1 1 d . . . . . O1 O 0.40641(17) 0.72212(17) 0.75319(14) 0.0270(4) Uani 1 1 d . . . . . O2 O 0.51010(17) 0.41274(16) 0.77798(14) 0.0247(3) Uani 1 1 d . . . . . N1 N 0.66324(19) 0.62041(18) 0.84715(16) 0.0202(4) Uani 1 1 d . . . . . N2 N 0.71847(19) 0.60324(18) 0.56797(16) 0.0205(4) Uani 1 1 d . . . . . C1 C 0.3675(2) 0.7908(2) 0.8287(2) 0.0232(4) Uani 1 1 d . . . . . C2 C 0.2345(3) 0.8807(2) 0.8315(2) 0.0285(5) Uani 1 1 d . . . . . H2 H 0.181(3) 0.891(2) 0.773(2) 0.028(7) Uiso 1 1 d . . . . . C3 C 0.1869(3) 0.9565(3) 0.9077(2) 0.0318(5) Uani 1 1 d . . . . . H3 H 0.102(3) 1.022(3) 0.904(2) 0.036(7) Uiso 1 1 d . . . . . C4 C 0.2690(3) 0.9473(3) 0.9865(2) 0.0329(5) Uani 1 1 d . . . . . H4 H 0.234(3) 0.999(3) 1.043(3) 0.044(8) Uiso 1 1 d . . . . . C5 C 0.3996(3) 0.8626(2) 0.9848(2) 0.0276(5) Uani 1 1 d . . . . . H5 H 0.459(3) 0.851(3) 1.040(3) 0.044(8) Uiso 1 1 d . . . . . C6 C 0.4542(2) 0.7829(2) 0.9065(2) 0.0223(4) Uani 1 1 d . . . . . C7 C 0.5953(2) 0.7022(2) 0.9091(2) 0.0223(4) Uani 1 1 d . . . . . H7 H 0.645(3) 0.712(2) 0.964(2) 0.022(6) Uiso 1 1 d . . . . . C8 C 0.8141(2) 0.5617(2) 0.85011(19) 0.0214(4) Uani 1 1 d . . . . . C9 C 0.9251(3) 0.6396(3) 0.8372(2) 0.0256(5) Uani 1 1 d . . . . . H9 H 0.901(3) 0.731(3) 0.825(2) 0.027(7) Uiso 1 1 d . . . . . C10 C 1.0719(3) 0.5808(3) 0.8362(2) 0.0299(5) Uani 1 1 d . . . . . H10 H 1.148(3) 0.638(3) 0.827(3) 0.040(8) Uiso 1 1 d . . . . . C11 C 1.1088(3) 0.4467(3) 0.8471(2) 0.0299(5) Uani 1 1 d . . . . . H11 H 1.213(3) 0.405(3) 0.845(2) 0.036(7) Uiso 1 1 d . . . . . C12 C 0.9981(3) 0.3700(3) 0.8588(2) 0.0303(5) Uani 1 1 d . . . . . H12 H 1.024(3) 0.278(3) 0.863(3) 0.039(8) Uiso 1 1 d . . . . . C13 C 0.8512(3) 0.4280(2) 0.8593(2) 0.0263(5) Uani 1 1 d . . . . . H13 H 0.777(3) 0.378(3) 0.868(3) 0.038(7) Uiso 1 1 d . . . . . C14 C 0.5349(2) 0.3534(2) 0.6959(2) 0.0215(4) Uani 1 1 d . . . . . C15 C 0.4613(3) 0.2349(2) 0.7344(2) 0.0263(5) Uani 1 1 d . . . . . H15 H 0.397(3) 0.204(3) 0.816(3) 0.032(7) Uiso 1 1 d . . . . . C16 C 0.4836(3) 0.1666(2) 0.6545(2) 0.0278(5) Uani 1 1 d . . . . . H16 H 0.437(3) 0.085(3) 0.687(2) 0.030(7) Uiso 1 1 d . . . . . C17 C 0.5797(3) 0.2130(2) 0.5310(2) 0.0267(5) Uani 1 1 d . . . . . H17 H 0.595(3) 0.163(2) 0.472(2) 0.029(7) Uiso 1 1 d . . . . . C18 C 0.6525(2) 0.3289(2) 0.4901(2) 0.0244(5) Uani 1 1 d . . . . . H18 H 0.720(3) 0.365(3) 0.404(2) 0.029(7) Uiso 1 1 d . . . . . C19 C 0.6332(2) 0.4015(2) 0.5696(2) 0.0208(4) Uani 1 1 d . . . . . C20 C 0.7182(2) 0.5194(2) 0.5148(2) 0.0216(4) Uani 1 1 d . . . . . H20 H 0.780(3) 0.535(2) 0.429(2) 0.023(6) Uiso 1 1 d . . . . . C21 C 0.8204(2) 0.7102(2) 0.4982(2) 0.0220(4) Uani 1 1 d . . . . . C22 C 0.7761(3) 0.8315(2) 0.5204(2) 0.0259(5) Uani 1 1 d . . . . . H22 H 0.684(3) 0.841(2) 0.579(2) 0.022(6) Uiso 1 1 d . . . . . C23 C 0.8725(3) 0.9365(3) 0.4571(2) 0.0307(5) Uani 1 1 d . . . . . H23 H 0.839(3) 1.023(3) 0.469(2) 0.032(7) Uiso 1 1 d . . . . . C24 C 1.0139(3) 0.9208(3) 0.3707(2) 0.0312(5) Uani 1 1 d . . . . . H24 H 1.080(3) 0.995(3) 0.328(3) 0.037(7) Uiso 1 1 d . . . . . C25 C 1.0587(3) 0.8001(3) 0.3487(2) 0.0300(5) Uani 1 1 d . . . . . H25 H 1.155(3) 0.785(3) 0.293(3) 0.038(7) Uiso 1 1 d . . . . . C26 C 0.9631(2) 0.6939(2) 0.4133(2) 0.0256(5) Uani 1 1 d . . . . . H26 H 0.997(3) 0.610(3) 0.401(2) 0.023(6) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.01643(14) 0.03020(18) 0.02045(16) -0.01257(13) -0.00472(11) -0.00227(11) O1 0.0204(7) 0.0395(10) 0.0256(8) -0.0169(7) -0.0087(6) 0.0024(7) O2 0.0242(8) 0.0316(9) 0.0187(7) -0.0105(7) -0.0029(6) -0.0069(6) N1 0.0178(8) 0.0249(10) 0.0178(9) -0.0070(8) -0.0046(7) -0.0037(7) N2 0.0158(8) 0.0255(10) 0.0205(9) -0.0082(8) -0.0060(7) -0.0008(7) C1 0.0191(10) 0.0277(12) 0.0184(10) -0.0064(9) -0.0016(8) -0.0037(8) C2 0.0210(11) 0.0317(13) 0.0253(12) -0.0047(10) -0.0050(9) -0.0011(9) C3 0.0255(11) 0.0256(13) 0.0299(13) -0.0049(10) 0.0006(10) 0.0008(10) C4 0.0361(13) 0.0265(13) 0.0292(13) -0.0127(11) 0.0001(10) -0.0014(10) C5 0.0298(12) 0.0287(13) 0.0213(11) -0.0099(10) -0.0019(9) -0.0049(9) C6 0.0225(10) 0.0240(11) 0.0188(10) -0.0076(9) -0.0033(8) -0.0043(8) C7 0.0220(10) 0.0271(12) 0.0186(10) -0.0074(9) -0.0055(8) -0.0062(9) C8 0.0172(9) 0.0309(12) 0.0154(10) -0.0057(9) -0.0056(8) -0.0044(8) C9 0.0225(11) 0.0304(13) 0.0247(11) -0.0101(10) -0.0054(9) -0.0063(9) C10 0.0204(11) 0.0470(16) 0.0249(12) -0.0139(11) -0.0049(9) -0.0087(10) C11 0.0185(10) 0.0446(15) 0.0228(11) -0.0121(11) -0.0051(9) 0.0034(10) C12 0.0276(12) 0.0307(14) 0.0275(12) -0.0104(11) -0.0052(10) 0.0022(10) C13 0.0229(11) 0.0289(13) 0.0258(12) -0.0093(10) -0.0056(9) -0.0041(9) C14 0.0184(9) 0.0278(12) 0.0206(10) -0.0097(9) -0.0082(8) 0.0004(8) C15 0.0247(11) 0.0294(13) 0.0232(12) -0.0061(10) -0.0067(9) -0.0062(9) C16 0.0302(12) 0.0253(13) 0.0312(13) -0.0077(10) -0.0138(10) -0.0052(10) C17 0.0258(11) 0.0312(13) 0.0291(12) -0.0155(10) -0.0118(10) 0.0014(9) C18 0.0221(10) 0.0295(13) 0.0218(11) -0.0096(10) -0.0076(9) 0.0003(9) C19 0.0160(9) 0.0253(11) 0.0210(10) -0.0079(9) -0.0072(8) 0.0004(8) C20 0.0182(10) 0.0269(12) 0.0183(10) -0.0077(9) -0.0058(8) 0.0010(8) C21 0.0189(10) 0.0284(12) 0.0196(10) -0.0055(9) -0.0096(8) -0.0029(8) C22 0.0225(11) 0.0324(13) 0.0256(12) -0.0123(10) -0.0084(9) -0.0019(9) C23 0.0339(13) 0.0281(13) 0.0356(14) -0.0113(11) -0.0164(11) -0.0030(10) C24 0.0289(12) 0.0298(13) 0.0332(13) -0.0010(11) -0.0145(10) -0.0100(10) C25 0.0197(11) 0.0359(14) 0.0278(12) -0.0042(11) -0.0077(9) -0.0020(9) C26 0.0208(10) 0.0271(13) 0.0256(12) -0.0059(10) -0.0074(9) -0.0011(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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 O1 Co1 O2 114.77(7) . . O1 Co1 N2 118.45(7) . . O2 Co1 N2 96.63(7) . . O1 Co1 N1 94.92(7) . . O2 Co1 N1 120.61(7) . . N2 Co1 N1 113.14(7) . . C1 O1 Co1 127.14(14) . . C14 O2 Co1 124.93(14) . . C7 N1 C8 118.29(18) . . C7 N1 Co1 122.06(15) . . C8 N1 Co1 119.46(14) . . C20 N2 C21 118.42(18) . . C20 N2 Co1 119.90(15) . . C21 N2 Co1 121.59(14) . . O1 C1 C2 118.3(2) . . O1 C1 C6 123.8(2) . . C2 C1 C6 117.8(2) . . C3 C2 C1 121.7(2) . . C3 C2 H2 120.9(15) . . C1 C2 H2 117.3(15) . . C2 C3 C4 121.0(2) . . C2 C3 H3 121.1(16) . . C4 C3 H3 117.7(16) . . C5 C4 C3 118.7(2) . . C5 C4 H4 119.8(17) . . C3 C4 H4 121.4(17) . . C4 C5 C6 122.3(2) . . C4 C5 H5 121.6(17) . . C6 C5 H5 116.1(17) . . C5 C6 C7 117.2(2) . . C5 C6 C1 118.4(2) . . C7 C6 C1 124.4(2) . . N1 C7 C6 127.02(19) . . N1 C7 H7 118.0(14) . . C6 C7 H7 115.0(14) . . C13 C8 C9 120.1(2) . . C13 C8 N1 118.98(19) . . C9 C8 N1 120.8(2) . . C10 C9 C8 119.4(2) . . C10 C9 H9 121.0(15) . . C8 C9 H9 119.5(15) . . C11 C10 C9 120.6(2) . . C11 C10 H10 121.9(16) . . C9 C10 H10 117.5(16) . . C10 C11 C12 119.7(2) . . C10 C11 H11 121.3(16) . . C12 C11 H11 119.0(15) . . C13 C12 C11 120.1(2) . . C13 C12 H12 119.9(17) . . C11 C12 H12 120.0(17) . . C8 C13 C12 120.0(2) . . C8 C13 H13 119.3(17) . . C12 C13 H13 120.7(17) . . O2 C14 C15 118.79(19) . . O2 C14 C19 123.80(19) . . C15 C14 C19 117.41(19) . . C16 C15 C14 122.0(2) . . C16 C15 H15 120.6(16) . . C14 C15 H15 117.4(16) . . C15 C16 C17 120.9(2) . . C15 C16 H16 118.5(16) . . C17 C16 H16 120.5(16) . . C18 C17 C16 118.7(2) . . C18 C17 H17 120.6(14) . . C16 C17 H17 120.8(14) . . C17 C18 C19 122.1(2) . . C17 C18 H18 121.1(15) . . C19 C18 H18 116.8(15) . . C18 C19 C14 119.0(2) . . C18 C19 C20 116.00(19) . . C14 C19 C20 125.04(19) . . N2 C20 C19 127.6(2) . . N2 C20 H20 119.0(14) . . C19 C20 H20 113.4(14) . . C26 C21 C22 119.5(2) . . C26 C21 N2 121.9(2) . . C22 C21 N2 118.57(19) . . C23 C22 C21 120.5(2) . . C23 C22 H22 119.9(15) . . C21 C22 H22 119.6(15) . . C24 C23 C22 119.9(2) . . C24 C23 H23 119.7(16) . . C22 C23 H23 120.4(16) . . C25 C24 C23 119.8(2) . . C25 C24 H24 121.5(16) . . C23 C24 H24 118.7(16) . . C24 C25 C26 120.4(2) . . C24 C25 H25 122.2(17) . . C26 C25 H25 117.3(17) . . C21 C26 C25 119.8(2) . . C21 C26 H26 120.3(15) . . C25 C26 H26 119.9(15) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O1 1.9003(16) . Co1 O2 1.9045(16) . Co1 N2 1.9928(18) . Co1 N1 1.9961(17) . O1 C1 1.307(3) . O2 C14 1.318(2) . N1 C7 1.302(3) . N1 C8 1.431(3) . N2 C20 1.305(3) . N2 C21 1.435(3) . C1 C2 1.412(3) . C1 C6 1.428(3) . C2 C3 1.370(4) . C2 H2 0.97(3) . C3 C4 1.400(4) . C3 H3 0.95(3) . C4 C5 1.367(3) . C4 H4 0.97(3) . C5 C6 1.421(3) . C5 H5 0.98(3) . C6 C7 1.428(3) . C7 H7 0.99(2) . C8 C13 1.382(3) . C8 C9 1.396(3) . C9 C10 1.387(3) . C9 H9 0.93(3) . C10 C11 1.382(4) . C10 H10 0.98(3) . C11 C12 1.390(3) . C11 H11 0.99(3) . C12 C13 1.387(3) . C12 H12 0.96(3) . C13 H13 0.92(3) . C14 C15 1.410(3) . C14 C19 1.424(3) . C15 C16 1.373(3) . C15 H15 0.92(3) . C16 C17 1.392(3) . C16 H16 0.94(3) . C17 C18 1.376(3) . C17 H17 1.01(2) . C18 C19 1.414(3) . C18 H18 0.97(3) . C19 C20 1.436(3) . C20 H20 0.96(2) . C21 C26 1.387(3) . C21 C22 1.389(3) . C22 C23 1.386(3) . C22 H22 0.91(2) . C23 C24 1.386(4) . C23 H23 0.97(3) . C24 C25 1.383(4) . C24 H24 0.97(3) . C25 C26 1.391(3) . C25 H25 0.94(3) . C26 H26 0.94(2) .