#------------------------------------------------------------------------------ #$Date: 2022-03-03 21:16:41 +0000 (Thu, 03 Mar 2022) $ #$Revision: 273271 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519364.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_4519364 loop_ _publ_author_name 'D'souza, Luann R.' 'Harmalkar, Nikita N.' 'Harmalkar, Sarvesh S.' 'Tayade, Sakharam B.' 'Dhuri, Sunder N.' _publ_section_title ; Construction of Pyrazine-Appended 1D and 3D Cobalt(II) Succinate Coordination Polymers: Influence of Solvent on Architectures and Applications in Gas Adsorption and NAC Detection. ; _journal_issue 7 _journal_name_full 'ACS omega' _journal_page_first 5698 _journal_page_last 5712 _journal_paper_doi 10.1021/acsomega.1c05216 _journal_volume 7 _journal_year 2022 _chemical_formula_sum 'C8 H12 Co N2 O6' _chemical_formula_weight 291.13 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _cell_angle_alpha 90 _cell_angle_beta 107.6590(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.7414(5) _cell_length_b 6.7729(2) _cell_length_c 13.4227(4) _cell_measurement_reflns_used 3451 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.22 _cell_measurement_theta_min 3.19 _cell_volume 1103.75(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 Quest Eco' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0490 _diffrn_reflns_av_unetI/netI 0.0321 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 8722 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.283 _diffrn_reflns_theta_min 3.185 _exptl_absorpt_coefficient_mu 1.574 _exptl_absorpt_correction_type none _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.752 _exptl_crystal_description block _exptl_crystal_F_000 596 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.317 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 85 _refine_ls_number_reflns 1364 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0294 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.4149P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0676 _refine_ls_wR_factor_ref 0.0772 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1066 _reflns_number_total 1364 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c05216_si_003.cif _cod_data_source_block 02 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4519364 _shelx_shelxl_version_number 2017/1 _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_res_file ; TITL 01crystal_0m_a.res in C2/c 01crystal_0m_a.res created by SHELXL-2017/1 at 15:08:01 on 17-Jul-2019 REM Old TITL 01crystal_0m in C2/c REM SHELXT solution in C2/c REM R1 0.082, Rweak 0.001, Alpha 0.015, Orientation as input REM Formula found by SHELXT: C8 Co N2 O6 CELL 0.71073 12.7414 6.7729 13.4227 90.000 107.659 90.000 ZERR 16.000 0.0005 0.0002 0.0004 0.000 0.001 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H CO N O UNIT 32 48 4 8 24 ACTA TEMP 23.000 L.S. 10 BOND $H HTAB LIST 6 FMAP 2 PLAN 20 WGHT 0.032900 1.414900 FVAR 0.51789 CO1 3 0.750000 0.750000 0.500000 10.50000 0.01652 0.02442 = 0.01701 0.00019 0.00534 -0.00361 C1 1 0.497668 0.657692 0.441803 11.00000 0.02270 0.03720 = 0.04059 0.01583 0.00478 -0.00700 AFIX 43 H1 2 0.492193 0.768086 0.399322 11.00000 -1.20000 AFIX 0 N1 4 0.596545 0.598151 0.499324 11.00000 0.01730 0.02921 = 0.02261 0.00048 0.00497 -0.00546 O1 5 0.734117 0.619620 0.353327 11.00000 0.03260 0.03642 = 0.02413 -0.00213 0.00946 0.00388 AFIX 148 H1A 2 0.788544 0.578622 0.353041 11.00000 -1.50000 AFIX 0 O2 5 0.845111 0.515491 0.574694 11.00000 0.02408 0.02867 = 0.02123 0.00186 0.00380 -0.00109 C2 1 0.597636 0.438763 0.557188 11.00000 0.01800 0.04099 = 0.03904 0.01495 0.00168 -0.00506 AFIX 43 H2 2 0.665024 0.390171 0.598593 11.00000 -1.20000 AFIX 0 O3 5 0.863847 0.559549 0.743890 11.00000 0.03541 0.03647 = 0.02454 0.00196 0.01069 0.00570 H3 2 0.708053 0.709451 0.311239 11.00000 0.08101 C3 1 0.884853 0.469724 0.670046 11.00000 0.01867 0.02445 = 0.02567 0.00118 0.00580 -0.00808 C4 1 0.960172 0.293158 0.694626 11.00000 0.02806 0.02691 = 0.02889 -0.00273 0.00030 -0.00114 AFIX 23 H4A 2 1.002310 0.288921 0.645400 11.00000 -1.20000 H4AB 2 0.915694 0.174327 0.684740 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM 01crystal_0m_a.res in C2/c REM R1 = 0.0294 for 1066 Fo > 4sig(Fo) and 0.0472 for all 1364 data REM 85 parameters refined using 0 restraints END WGHT 0.0329 1.4149 REM Instructions for potential hydrogen bonds EQIV $2 -x+3/2, -y+3/2, -z+1 HTAB C1 O2_$2 EQIV $4 x-1/2, -y+3/2, z-1/2 HTAB C1 O3_$4 EQIV $5 x, -y+1, z-1/2 HTAB O1 O3_$5 HTAB C2 O2 HTAB O1 O3_$2 REM Highest difference peak 0.317, deepest hole -0.425, 1-sigma level 0.081 Q1 1 0.8832 0.0328 0.6610 11.00000 0.05 0.32 Q2 1 0.7956 0.5562 0.3216 11.00000 0.05 0.31 Q3 1 0.4965 0.8266 0.4393 11.00000 0.05 0.27 Q4 1 0.9622 0.6038 0.8071 11.00000 0.05 0.26 Q5 1 0.7361 0.8907 0.3570 11.00000 0.05 0.25 Q6 1 0.8644 0.7441 0.4113 11.00000 0.05 0.25 Q7 1 0.7413 0.5004 0.2948 11.00000 0.05 0.25 Q8 1 0.9395 -0.0589 0.7080 11.00000 0.05 0.24 Q9 1 0.8189 0.6502 0.7233 11.00000 0.05 0.23 Q10 1 0.6266 0.7421 0.5120 11.00000 0.05 0.23 Q11 1 0.8907 0.2363 0.5510 11.00000 0.05 0.23 Q12 1 0.4798 0.7266 0.3329 11.00000 0.05 0.23 Q13 1 0.7812 0.6150 0.2832 11.00000 0.05 0.22 Q14 1 0.7001 0.5305 0.6564 11.00000 0.05 0.22 Q15 1 0.6681 0.3244 0.5288 11.00000 0.05 0.22 Q16 1 0.5475 0.6183 0.4839 11.00000 0.05 0.22 Q17 1 0.7825 0.4496 0.7542 11.00000 0.05 0.21 Q18 1 1.0956 0.1806 0.6369 11.00000 0.05 0.21 Q19 1 0.6530 0.6329 0.5250 11.00000 0.05 0.21 Q20 1 0.7383 0.5987 0.7136 11.00000 0.05 0.21 ; _shelx_res_checksum 78253 _shelx_hkl_file ; 2 0 0 1349.16 28.40 -2 0 0 1348.86 31.60 -2 0 0 1316.97 28.20 2 0 0 1416.86 52.29 4 0 0 86.29 19.00 -4 0 0 143.19 9.80 -4 0 0 86.19 19.90 4 0 0 144.89 9.90 -4 0 0 137.49 9.90 -6 0 0 1676.43 45.20 -6 0 0 1682.23 46.60 6 0 0 1598.94 92.89 6 0 0 1642.04 46.00 -6 0 0 1697.13 114.49 6 0 0 1596.44 43.90 8 0 0 4116.39 102.69 -8 0 0 4156.38 93.99 8 0 0 3819.72 171.78 8 0 0 4077.79 93.09 -8 0 0 4055.29 91.09 -8 0 0 4003.20 176.68 -10 0 0 451.95 27.30 -10 0 0 497.35 29.20 10 0 0 437.96 65.19 -10 0 0 456.45 68.29 12 0 0 602.24 86.99 -12 0 0 652.53 37.00 -12 0 0 607.44 36.90 -14 0 0 338.37 30.10 -14 0 0 320.37 28.40 -16 0 0 27.40 14.20 -16 0 0 21.80 13.80 1 -1 0 90.49 4.50 1 -1 0 89.09 5.90 -1 -1 0 91.09 4.20 -1 -1 0 96.69 14.50 -1 1 0 93.49 6.90 1 1 0 102.99 15.50 -1 1 0 96.19 14.40 1 1 0 94.09 4.20 -1 1 0 89.49 4.50 -3 -1 0 2073.79 84.09 3 -1 0 2041.80 82.89 -3 -1 0 2022.60 41.10 -3 -1 0 2054.29 44.50 3 -1 0 2031.20 45.80 3 -1 0 2141.49 46.40 -3 1 0 2066.49 41.50 -3 1 0 2018.40 45.80 -3 1 0 2081.89 83.29 3 1 0 2042.10 41.30 3 1 0 2138.69 83.69 3 1 0 2029.10 44.10 -5 -1 0 3.30 2.70 5 -1 0 1.10 2.70 -5 -1 0 0.10 2.20 5 -1 0 3.50 2.80 5 -1 0 -1.50 6.60 -5 1 0 -10.80 6.50 -5 1 0 3.50 3.00 -5 1 0 1.40 2.20 5 1 0 3.90 2.90 5 1 0 -0.40 2.70 5 1 0 3.60 9.00 7 -1 0 1285.17 44.10 7 -1 0 1342.97 92.79 -7 -1 0 1300.87 42.80 -7 -1 0 1367.56 42.00 7 1 0 1443.86 104.29 -7 1 0 1315.67 44.60 -7 1 0 1413.46 93.99 -7 1 0 1326.27 41.10 7 1 0 1288.67 42.10 7 1 0 1355.36 93.29 7 1 0 1307.57 40.70 -9 -1 0 271.27 21.00 9 -1 0 354.86 66.09 -9 -1 0 326.87 21.70 -9 1 0 317.87 23.60 9 1 0 350.76 66.59 -9 1 0 299.07 20.60 9 1 0 303.47 57.89 -9 1 0 365.86 67.59 -11 -1 0 303.17 23.30 11 -1 0 220.18 50.29 -11 -1 0 297.27 28.40 11 1 0 416.66 63.69 -11 1 0 253.97 60.29 -11 1 0 334.87 30.40 -11 1 0 299.17 23.90 11 1 0 265.67 60.69 -13 -1 0 15.90 8.00 -13 -1 0 9.70 8.80 13 -1 0 -5.40 31.30 -13 1 0 17.60 9.70 13 1 0 -11.60 30.80 -13 1 0 12.60 8.30 -13 1 0 1.70 23.20 13 1 0 -3.50 27.60 -15 -1 0 31.60 11.50 -15 -1 0 56.59 13.50 -15 1 0 35.50 14.10 -15 1 0 29.90 11.50 0 -2 0 38.00 12.80 0 -2 0 56.09 5.30 0 -2 0 58.69 5.10 0 2 0 56.29 5.50 0 2 0 50.29 5.10 0 2 0 58.19 5.30 -2 -2 0 240.98 12.20 2 -2 0 249.38 10.10 2 -2 0 230.38 29.90 -2 -2 0 237.58 30.00 2 -2 0 236.08 12.80 2 2 0 222.28 30.70 -2 2 0 245.58 10.20 2 2 0 237.98 9.20 2 2 0 221.08 11.60 -2 2 0 256.57 13.20 -2 2 0 220.38 35.40 -4 -2 0 9325.87 246.08 -4 -2 0 9323.87 154.48 4 -2 0 9058.89 165.08 -4 -2 0 9342.07 163.18 4 -2 0 9447.75 284.47 4 2 0 9104.19 161.78 4 2 0 9211.78 154.38 -4 2 0 9462.75 156.78 -4 2 0 9999.00 251.97 -4 2 0 9591.74 155.68 -4 2 0 9480.25 166.68 4 2 0 9562.54 248.78 -6 -2 0 1067.79 32.60 6 -2 0 1067.39 80.99 -6 -2 0 1078.89 37.30 6 -2 0 1042.50 38.40 6 -2 0 1079.69 32.70 6 2 0 1080.09 32.60 -6 2 0 1073.69 33.60 -6 2 0 1033.40 31.70 6 2 0 1029.30 78.89 6 2 0 1022.50 36.20 -6 2 0 1156.98 40.50 -6 2 0 1063.39 82.19 8 -2 0 210.58 15.70 8 -2 0 298.47 42.30 -8 -2 0 222.28 18.70 8 2 0 235.58 16.60 8 2 0 256.37 52.49 -8 2 0 216.48 50.19 -8 2 0 224.38 18.70 8 2 0 210.38 45.90 -8 2 0 229.88 15.60 -8 2 0 248.18 17.40 10 -2 0 464.85 64.49 -10 -2 0 446.36 26.40 -10 -2 0 449.86 29.00 -10 2 0 489.75 28.30 10 2 0 491.55 89.09 10 2 0 536.15 74.49 -10 2 0 409.56 29.70 -10 2 0 448.16 68.79 -12 -2 0 278.77 24.70 -12 -2 0 276.47 23.00 12 2 0 387.56 90.49 -12 2 0 294.47 26.80 12 2 0 159.08 51.49 -12 2 0 219.78 55.59 -14 -2 0 182.88 25.60 -14 -2 0 161.18 21.70 -14 2 0 132.89 69.59 -14 2 0 223.08 22.30 -14 2 0 162.58 26.30 -1 -3 0 751.52 62.29 1 -3 0 832.02 26.30 -1 -3 0 765.82 24.20 1 -3 0 802.62 62.29 1 -3 0 751.22 22.20 1 3 0 776.42 22.40 1 3 0 778.92 24.50 -1 3 0 822.82 25.40 1 3 0 755.92 62.49 1 3 0 781.02 21.90 -1 3 0 775.52 22.50 -1 3 0 808.82 64.29 3 -3 0 863.41 68.19 3 -3 0 815.42 24.00 -3 -3 0 799.42 67.09 3 -3 0 790.42 29.40 -3 -3 0 832.12 22.00 -3 -3 0 858.21 28.80 3 3 0 828.12 28.30 3 3 0 795.52 67.99 3 3 0 764.02 25.20 -3 3 0 861.81 30.20 -3 3 0 793.32 66.69 -3 3 0 811.72 23.80 -5 -3 0 -10.00 13.50 -5 -3 0 6.30 2.70 5 -3 0 5.20 3.90 5 -3 0 -6.20 10.90 -5 -3 0 2.00 3.00 -5 3 0 5.30 3.10 -5 3 0 -6.20 11.90 5 3 0 2.80 2.40 -5 3 0 5.60 3.70 -5 3 0 0.30 2.30 5 3 0 -2.10 2.60 5 3 0 -9.50 8.10 -7 -3 0 338.37 22.10 -7 -3 0 366.36 18.60 7 -3 0 437.26 52.19 -7 3 0 341.27 21.30 -7 3 0 338.37 23.60 7 3 0 340.47 51.99 7 3 0 359.46 18.20 -7 3 0 343.27 19.40 -7 3 0 366.36 56.89 -9 -3 0 51.49 10.90 -9 -3 0 63.89 10.30 9 -3 0 66.29 33.00 -9 3 0 37.80 8.70 9 3 0 34.20 26.60 -9 3 0 90.59 22.10 9 3 0 52.59 9.60 9 3 0 100.69 37.20 -9 3 0 40.50 11.00 -11 -3 0 -3.30 4.60 11 -3 0 -0.50 25.60 -11 -3 0 3.10 5.30 -11 3 0 -25.40 22.20 11 3 0 -25.30 23.90 -11 3 0 -0.70 4.90 -11 3 0 -0.10 6.40 11 3 0 -9.00 26.50 -13 -3 0 62.89 15.40 13 -3 0 46.10 46.40 -13 -3 0 69.79 14.00 -13 3 0 72.89 14.70 -13 3 0 51.99 38.30 -13 3 0 76.59 17.70 -15 -3 0 7.20 9.50 -15 3 0 14.20 11.70 0 -4 0 886.11 78.09 0 -4 0 850.81 27.60 0 4 0 888.11 78.79 0 4 0 875.31 26.60 0 4 0 834.42 27.10 0 4 0 844.12 27.20 -2 -4 0 670.03 69.29 2 -4 0 709.63 24.00 -2 -4 0 706.73 26.80 2 -4 0 722.13 69.49 2 -4 0 694.13 27.90 -2 4 0 736.23 23.90 2 4 0 729.63 22.80 -2 4 0 726.83 70.99 2 4 0 701.63 21.20 2 4 0 691.13 70.49 2 4 0 693.93 26.50 -2 4 0 761.32 28.10 4 -4 0 91.49 13.20 -4 -4 0 72.49 25.70 4 -4 0 82.99 27.60 -4 -4 0 70.39 10.80 -4 -4 0 69.79 6.80 4 -4 0 68.19 8.00 4 4 0 68.09 10.10 4 4 0 71.09 6.90 4 4 0 101.89 34.80 -4 4 0 82.39 7.80 -4 4 0 84.99 10.60 -4 4 0 100.99 33.60 -6 -4 0 105.69 12.70 -6 -4 0 30.10 21.20 -6 -4 0 72.69 7.70 6 -4 0 54.09 27.50 -6 4 0 62.89 11.50 -6 4 0 69.49 29.30 -6 4 0 80.39 9.40 6 4 0 59.79 7.40 -6 4 0 75.19 8.70 6 4 0 33.80 24.10 -8 -4 0 279.57 22.30 -8 -4 0 240.18 51.69 -8 -4 0 319.17 17.50 8 -4 0 386.06 77.59 -8 4 0 257.67 60.19 8 4 0 317.97 18.20 -8 4 0 289.77 24.20 8 4 0 249.48 57.09 -8 4 0 300.67 22.80 -8 4 0 300.37 19.90 -10 -4 0 711.63 39.70 10 -4 0 716.43 98.19 -10 -4 0 663.73 30.10 10 4 0 770.02 105.89 -10 4 0 733.73 42.10 -10 4 0 648.94 95.39 10 4 0 433.26 82.69 -10 4 0 666.93 33.40 -12 -4 0 47.70 12.70 12 -4 0 21.80 43.10 -12 -4 0 51.99 11.60 -12 4 0 49.10 14.60 -12 4 0 62.89 17.50 -12 4 0 78.29 46.30 -14 -4 0 108.19 17.00 -14 4 0 149.29 39.90 -14 4 0 155.58 22.50 -1 -5 0 466.15 64.29 1 -5 0 425.36 20.00 1 -5 0 419.86 59.99 1 5 0 411.66 20.70 -1 5 0 408.96 62.99 1 5 0 420.06 18.70 -1 5 0 442.76 20.10 -1 5 0 420.76 21.00 -1 5 0 446.06 20.60 1 5 0 430.76 63.09 1 5 0 414.26 18.10 -3 -5 0 97.39 51.79 3 -5 0 86.19 28.50 3 -5 0 120.49 10.90 -3 -5 0 97.89 11.40 3 -5 0 103.89 12.40 3 5 0 88.29 8.00 -3 5 0 114.09 36.20 3 5 0 57.59 28.70 -3 5 0 86.89 9.00 -3 5 0 107.29 11.90 3 5 0 96.29 8.00 -5 -5 0 10.50 3.20 5 -5 0 16.00 4.50 -5 -5 0 -5.60 19.30 -5 -5 0 12.50 6.00 5 -5 0 28.00 26.90 -5 5 0 3.30 4.50 5 5 0 5.40 3.40 5 5 0 8.70 15.80 -5 5 0 31.10 20.20 -5 5 0 9.70 5.30 -7 -5 0 54.29 23.00 -7 -5 0 8.80 3.80 -7 -5 0 7.60 6.10 7 -5 0 -14.20 20.40 7 5 0 37.40 28.90 -7 5 0 8.70 7.30 -7 5 0 1.80 4.10 -7 5 0 -4.10 21.10 7 5 0 -1.00 3.20 9 -5 0 -10.90 26.20 -9 -5 0 74.79 44.80 -9 -5 0 16.80 8.80 9 5 0 5.50 6.70 9 5 0 4.40 36.10 -9 5 0 35.00 27.60 -9 5 0 20.50 9.20 -9 5 0 1.40 5.80 -11 -5 0 15.00 9.50 -11 -5 0 9.40 6.50 11 -5 0 2.40 44.70 -11 5 0 2.90 7.40 -11 5 0 11.40 10.50 11 5 0 -7.30 34.50 -11 5 0 44.60 54.09 -13 -5 0 -16.80 7.60 -13 5 0 -4.40 9.30 -13 5 0 -3.10 8.50 0 -6 0 423.76 22.40 0 -6 0 395.36 80.19 0 6 0 400.16 22.20 0 6 0 385.66 74.49 0 6 0 398.16 19.80 0 6 0 337.97 19.10 -2 -6 0 326.97 63.89 -2 -6 0 403.66 23.70 2 -6 0 423.76 21.60 2 -6 0 401.16 76.89 2 6 0 437.16 19.20 -2 6 0 424.16 23.30 -2 6 0 386.96 20.50 2 6 0 488.55 75.09 -2 6 0 440.86 23.20 -2 6 0 453.25 70.69 2 6 0 417.26 18.40 -4 -6 0 194.08 17.80 4 -6 0 126.89 42.70 4 -6 0 186.28 14.20 -4 -6 0 151.88 45.10 -4 6 0 233.18 64.19 -4 6 0 194.28 14.50 -4 6 0 166.58 17.10 4 6 0 169.38 10.90 4 6 0 159.78 10.80 4 6 0 150.98 44.10 6 -6 0 726.23 97.79 -6 -6 0 845.22 59.49 -6 -6 0 939.11 104.89 -6 6 0 670.03 97.59 6 6 0 801.62 26.00 6 6 0 930.51 108.69 6 6 0 811.12 25.70 -6 6 0 824.92 33.60 -6 6 0 840.12 41.20 -8 -6 0 165.08 20.30 -8 -6 0 168.68 12.40 -8 -6 0 190.08 50.99 8 -6 0 92.99 54.09 -8 6 0 187.78 21.60 -8 6 0 149.79 15.30 -8 6 0 179.48 60.49 8 6 0 275.97 79.29 8 6 0 180.88 13.00 -10 -6 0 60.59 13.80 10 -6 0 52.39 43.40 -10 6 0 74.59 17.20 -10 6 0 107.49 55.29 -10 6 0 52.19 12.30 -12 6 0 16.90 20.80 -1 -7 0 5.80 5.20 -1 -7 0 2.10 22.40 1 -7 0 10.30 5.40 1 -7 0 -13.40 21.80 1 7 0 -11.60 4.50 -1 7 0 -3.40 5.00 1 7 0 4.90 4.70 -1 7 0 4.30 24.90 1 7 0 -20.70 30.00 -3 -7 0 69.49 12.30 -3 -7 0 143.39 44.60 3 -7 0 50.59 10.00 3 -7 0 60.29 34.30 3 7 0 33.70 6.20 3 7 0 45.00 41.40 -3 7 0 95.59 56.19 3 7 0 45.50 7.10 -3 7 0 53.59 11.00 -5 -7 0 49.50 11.20 5 -7 0 52.49 9.80 5 -7 0 19.10 39.20 -5 -7 0 61.39 36.90 -5 7 0 44.30 9.60 -5 7 0 45.10 11.70 5 7 0 113.69 58.79 5 7 0 30.80 5.00 -5 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1 -4 -4.60 4.20 -9 1 -4 0.10 4.70 9 1 4 -1.40 25.20 -11 -1 -4 361.06 28.10 -11 -1 -4 362.56 29.40 11 -1 4 467.85 74.09 -11 1 -4 357.96 25.90 11 1 4 458.25 89.29 -11 1 -4 329.37 29.20 -11 1 -4 308.47 75.69 11 1 4 392.86 91.09 -13 -1 -4 61.59 15.00 13 -1 4 16.50 67.29 -13 -1 -4 51.89 14.60 -13 1 -4 41.50 13.60 13 1 4 26.10 65.29 13 1 4 36.00 43.40 -13 1 -4 49.00 17.50 -16 -2 4 277.57 43.40 -16 -2 4 206.58 23.70 -16 2 4 266.37 27.60 -16 2 4 241.98 29.40 -14 -2 4 164.08 23.10 -14 -2 4 172.48 22.10 -14 2 4 191.98 20.90 -14 2 4 194.78 24.00 -14 2 4 58.79 44.50 -12 -2 4 79.59 14.30 -12 -2 4 132.19 14.20 12 -2 -4 153.08 46.30 -12 2 4 126.79 19.10 -12 2 4 86.79 39.90 12 2 -4 154.08 42.00 -12 2 4 150.38 18.20 -10 -2 4 787.12 36.80 10 -2 -4 749.73 75.59 -10 -2 4 803.02 31.50 10 2 -4 768.52 31.60 -10 2 4 751.42 35.60 10 2 -4 681.93 72.29 -10 2 4 653.33 74.19 -10 2 4 837.62 42.00 10 2 -4 830.02 84.09 -8 -2 4 2140.79 51.49 -8 -2 4 2280.37 61.59 8 2 -4 2123.19 116.79 8 2 -4 2262.07 117.69 -8 2 4 2064.29 116.49 -8 2 4 2103.89 65.89 8 2 -4 2063.39 51.79 -8 2 4 2103.89 59.89 -6 -2 4 324.57 13.40 6 -2 -4 320.17 39.70 6 -2 -4 324.87 21.30 -6 -2 4 327.37 45.70 -6 -2 4 309.07 18.00 6 -2 -4 294.67 20.80 -6 2 4 309.97 18.00 -6 2 4 340.77 23.30 -6 2 4 274.57 20.00 6 2 -4 305.87 18.00 -6 2 4 302.57 38.80 6 2 -4 305.87 40.20 6 2 -4 318.37 13.80 4 -2 -4 1281.77 42.00 -4 -2 4 1358.26 35.40 4 -2 -4 1301.57 37.70 -4 -2 4 1367.76 26.90 -4 -2 4 1312.57 67.89 -4 -2 4 1370.96 27.50 4 -2 -4 1341.17 73.89 -4 2 4 1319.47 72.09 4 2 -4 1333.97 35.10 4 2 -4 1428.96 72.49 -4 2 4 1246.18 41.20 -4 2 4 1345.07 43.80 -4 2 4 1292.67 37.10 -2 -2 4 1515.25 32.00 2 -2 -4 1533.85 43.40 -2 -2 4 1506.15 29.90 -2 -2 4 1486.45 69.99 2 -2 -4 1489.45 39.30 2 -2 -4 1280.47 73.19 -2 2 4 1493.05 74.49 -2 2 4 1484.75 42.40 -2 2 4 1536.45 43.80 2 2 -4 1611.04 71.99 -2 2 4 1527.75 39.70 2 2 -4 1569.54 32.40 2 2 -4 1527.15 32.20 0 -2 4 1099.99 61.49 0 -2 4 1059.29 28.00 0 -2 -4 1138.39 34.20 0 -2 -4 1147.19 33.30 0 2 4 1080.19 68.29 0 2 4 1080.99 33.40 0 2 4 1069.79 32.10 0 2 -4 1045.20 28.20 0 2 -4 1109.99 62.09 -2 -2 -4 1939.21 49.60 -2 -2 -4 1919.11 50.09 2 -2 4 1876.31 47.50 -2 -2 -4 1921.91 98.79 2 -2 4 1964.60 33.30 2 -2 4 1897.61 95.29 2 2 4 1976.30 49.90 -2 2 -4 1947.21 48.80 2 2 4 1991.90 101.79 2 2 4 1911.61 49.70 -2 2 -4 1964.30 33.20 -2 2 -4 1865.71 94.29 4 -2 4 2266.07 119.39 4 -2 4 2322.77 46.40 4 -2 4 2326.77 60.49 -4 -2 -4 2215.38 60.39 -4 -2 -4 2309.37 59.89 4 2 4 2252.67 59.09 -4 2 -4 2266.57 46.40 4 2 4 2255.87 122.59 -4 2 -4 2214.08 119.19 -4 2 -4 2225.78 69.79 4 2 4 2304.37 61.69 -6 -2 -4 1416.56 47.90 -6 -2 -4 1412.26 48.10 6 -2 4 1433.36 38.90 6 -2 4 1469.95 120.79 -6 2 -4 1488.25 51.29 -6 2 -4 1409.46 111.79 6 2 4 1445.76 110.99 -6 2 -4 1463.05 39.30 6 2 4 1537.55 110.69 8 -2 4 -29.20 20.90 -8 -2 -4 0.50 4.40 8 -2 4 -0.20 3.80 8 2 4 7.30 18.30 -8 2 -4 4.60 20.10 -8 2 -4 -1.40 4.20 -8 2 -4 9.00 5.70 8 2 4 -28.10 14.70 -10 -2 -4 257.87 23.90 -10 -2 -4 257.97 24.10 10 -2 4 276.07 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190.88 20.70 -4 0 -14 186.68 23.50 -6 0 -14 379.46 28.50 -13 -1 14 40.60 13.90 -13 -1 14 19.80 9.80 -13 1 14 36.70 13.00 -11 -1 14 -5.80 5.50 -11 -1 14 7.60 6.80 -11 1 14 -10.20 7.60 -11 1 14 -13.00 6.60 -9 -1 14 214.58 35.90 -9 -1 14 227.58 21.90 -9 1 14 266.27 24.90 -9 1 14 268.27 28.00 -7 -1 14 5.50 7.60 -7 -1 14 -2.70 5.80 7 -1 -14 -3.00 5.50 -7 1 14 9.90 8.00 -7 1 14 -11.30 5.40 -5 -1 14 183.78 27.30 5 -1 -14 187.48 20.10 -5 -1 14 231.68 19.50 -5 1 14 198.68 24.20 5 1 -14 198.58 17.40 5 1 -14 211.38 21.60 3 -1 -14 -4.50 4.70 3 -1 -14 -4.40 6.60 3 1 -14 -0.70 6.40 3 1 -14 -0.50 4.50 -1 -1 14 72.49 19.90 1 -1 -14 59.19 13.30 1 -1 -14 55.19 13.10 1 1 -14 71.09 10.70 1 1 -14 86.99 15.60 -1 1 14 55.89 24.20 -1 -1 -14 30.00 7.80 1 -1 14 25.40 23.80 -1 -1 -14 23.40 9.00 -1 1 -14 12.20 6.40 1 1 14 44.80 29.50 -1 1 -14 35.40 10.50 -3 -1 -14 -5.50 7.20 -3 1 -14 9.30 9.20 -3 1 -14 1.20 6.60 -5 -1 -14 -6.20 8.10 -5 -1 -14 -16.60 8.40 -5 1 -14 7.60 8.00 -5 1 -14 -16.90 9.50 -12 -2 14 65.59 15.60 -12 2 14 58.89 15.30 -12 2 14 96.29 19.20 -10 -2 14 68.49 13.60 10 -2 -14 85.19 16.10 -10 -2 14 109.29 17.10 -10 2 14 102.39 19.00 -10 2 14 91.49 20.00 8 -2 -14 407.96 30.50 -8 -2 14 391.66 27.80 -8 -2 14 386.76 26.80 -8 2 14 379.66 30.50 -8 2 14 432.66 36.50 6 -2 -14 448.06 31.40 -6 -2 14 451.55 26.30 -6 -2 14 480.55 30.80 6 2 -14 400.26 27.40 -6 2 14 420.06 34.90 -4 -2 14 328.87 20.30 4 -2 -14 360.16 30.40 4 -2 -14 309.67 25.70 4 2 -14 332.37 25.30 -4 2 14 277.67 28.80 -4 2 14 314.97 31.40 2 -2 -14 31.30 11.50 -2 -2 14 43.10 8.30 2 -2 -14 46.70 10.20 -2 -2 14 48.70 8.60 2 2 -14 41.40 7.60 -2 2 14 36.80 22.60 2 2 -14 57.69 13.10 0 -2 -14 184.58 20.30 0 -2 14 103.99 29.80 0 -2 -14 165.28 25.40 0 2 -14 156.88 22.50 0 2 14 171.98 43.10 2 -2 14 462.25 87.79 -2 -2 -14 412.76 28.70 -2 -2 -14 467.75 53.79 -2 2 -14 363.26 30.80 -4 -2 -14 67.39 17.50 -4 -2 -14 102.89 18.90 -4 2 -14 71.09 17.80 -11 -3 14 7.80 7.50 -11 3 14 -8.60 6.40 -11 3 14 -4.90 9.40 9 -3 -14 92.49 33.70 -9 -3 14 42.40 11.70 -9 -3 14 68.29 12.40 -9 3 14 61.69 26.10 -7 -3 14 6.40 6.20 -7 -3 14 -2.00 5.10 7 -3 -14 -18.90 18.30 7 -3 -14 3.20 6.80 -7 3 14 -0.40 7.50 -7 3 14 -21.20 13.70 -5 -3 14 11.60 6.40 5 -3 -14 22.70 11.20 5 -3 -14 12.20 10.10 -5 -3 14 10.20 7.30 -5 3 14 -2.80 9.70 5 3 -14 12.30 8.40 -5 3 14 36.20 16.80 3 -3 -14 9.30 9.10 3 -3 -14 12.10 8.00 -3 -3 14 5.30 4.30 3 3 -14 9.30 6.50 -3 3 14 -8.00 17.80 -3 3 14 4.90 8.30 -1 -3 14 2.40 3.40 1 -3 -14 8.40 7.10 1 -3 -14 14.30 8.90 -1 3 14 20.10 28.00 1 3 -14 -2.40 7.30 -1 -3 -14 30.00 13.60 -1 -3 -14 10.10 9.10 -1 3 -14 60.49 13.30 -3 -3 -14 19.80 16.70 -3 -3 -14 1.40 8.10 -3 3 -14 -17.20 8.00 10 -4 -14 199.38 36.40 -10 -4 14 217.98 20.80 -10 4 14 213.58 47.70 -10 4 14 268.37 48.00 8 -4 -14 26.60 28.70 8 -4 -14 41.10 12.40 -8 -4 14 39.60 9.90 -8 4 14 27.20 12.80 -8 4 14 62.19 29.90 6 -4 -14 28.20 24.80 -6 -4 14 9.60 5.60 -6 -4 14 -0.10 6.00 6 -4 -14 -1.50 12.00 -6 4 14 -5.60 9.30 -6 4 14 -18.20 17.60 4 -4 -14 114.49 32.90 4 -4 -14 81.69 16.30 -4 4 14 33.50 28.60 4 4 -14 83.49 13.50 2 -4 -14 175.28 31.70 2 -4 -14 213.78 38.30 -2 4 14 157.78 32.50 2 4 -14 158.18 19.50 0 -4 -14 55.29 13.70 0 -4 -14 64.19 15.60 0 4 -14 47.80 14.00 -2 -4 -14 74.29 16.60 -2 -4 -14 153.58 28.30 -2 4 -14 87.89 17.00 5 -5 -14 14.40 8.90 -5 5 14 -3.20 10.50 3 -5 -14 16.40 9.20 3 -5 -14 5.90 10.70 3 5 -14 2.60 7.90 -3 5 14 8.20 10.00 1 -5 -14 -4.40 7.90 1 -5 -14 -5.40 10.70 1 5 -14 -8.10 8.50 -1 5 14 12.30 11.50 -12 0 15 -18.20 7.40 -12 0 15 -2.10 8.40 -10 0 15 -1.50 6.50 -10 0 15 5.40 7.10 -8 0 15 -10.10 6.80 -8 0 15 6.70 8.60 -6 0 15 -2.70 7.20 6 0 -15 6.50 6.60 6 0 -15 -2.90 6.40 4 0 -15 -4.10 7.10 2 0 -15 -0.80 5.90 2 0 -15 -1.00 6.40 0 0 15 -19.30 16.10 0 0 -15 -3.70 6.50 0 0 -15 17.50 8.00 -2 0 -15 -10.10 10.60 -2 0 -15 5.10 7.20 -4 0 -15 -3.70 9.10 -11 -1 15 297.17 26.10 -11 -1 15 224.28 24.60 -11 1 15 229.08 27.20 -11 1 15 224.08 26.70 -9 -1 15 106.29 17.40 -9 -1 15 57.59 13.40 -9 1 15 111.39 20.30 -9 1 15 82.99 17.40 -7 -1 15 573.04 37.30 7 -1 -15 529.55 34.70 -7 -1 15 627.94 34.10 -7 1 15 577.94 39.80 -7 1 15 604.84 37.20 5 -1 -15 218.78 25.20 5 -1 -15 280.47 24.60 -5 -1 15 255.77 20.30 -5 -1 15 206.28 22.50 5 1 -15 272.77 21.80 -5 1 15 218.48 26.90 5 1 -15 269.47 25.10 3 -1 -15 280.87 27.90 3 -1 -15 249.88 22.10 3 1 -15 221.78 19.50 3 1 -15 288.97 26.60 1 -1 -15 226.98 21.90 1 -1 -15 232.68 25.70 -1 -1 15 200.88 40.00 1 1 -15 257.47 25.80 1 1 -15 205.78 18.80 -1 1 15 242.28 37.70 -1 -1 -15 285.97 25.00 1 -1 15 292.87 51.49 -1 1 -15 206.18 18.80 1 1 15 147.09 43.90 -1 1 -15 259.37 27.50 -3 -1 -15 154.18 25.90 -3 -1 -15 140.69 19.90 -3 1 -15 166.18 25.50 -3 1 -15 161.18 18.90 -12 -2 15 1.10 8.80 -12 -2 15 -6.60 8.10 -12 2 15 -7.30 10.30 10 -2 -15 41.10 12.60 -10 -2 15 21.80 10.00 -10 -2 15 2.50 11.00 -10 2 15 30.40 14.70 -10 2 15 4.80 9.80 -8 -2 15 5.80 7.40 -8 -2 15 -16.70 8.00 8 -2 -15 -10.40 7.80 -8 2 15 4.00 8.10 -8 2 15 13.30 10.80 -6 -2 15 18.20 8.30 6 -2 -15 22.60 8.10 -6 2 15 -10.70 10.80 6 2 -15 -6.10 11.00 4 -2 -15 13.50 7.50 4 -2 -15 8.00 7.20 -4 -2 15 16.20 6.80 4 2 -15 15.40 10.10 -4 2 15 13.00 9.20 2 -2 -15 15.10 7.30 2 -2 -15 0.00 5.40 -2 -2 15 3.40 5.30 2 2 -15 16.30 10.30 2 2 -15 4.60 5.40 -2 2 15 -15.80 16.00 0 -2 -15 -4.50 6.60 0 -2 -15 -5.30 8.10 0 -2 15 -2.40 17.10 0 2 -15 -5.30 7.60 0 2 15 -42.70 25.20 0 2 -15 -8.40 4.50 -2 -2 -15 47.20 15.60 -2 -2 -15 48.90 13.40 -2 2 -15 77.19 16.40 -11 -3 15 129.59 18.60 9 -3 -15 148.69 23.40 -9 -3 15 122.99 17.60 -9 -3 15 156.08 19.00 -9 3 15 131.59 22.60 -9 3 15 153.78 28.20 -7 -3 15 36.50 9.50 -7 -3 15 51.29 10.90 -7 3 15 80.59 15.80 -5 -3 15 41.20 11.10 -5 -3 15 20.20 7.60 5 -3 -15 59.39 14.60 5 3 -15 51.49 13.60 -5 3 15 59.79 18.40 3 -3 -15 236.48 37.40 3 -3 -15 243.98 26.10 -3 -3 15 260.27 18.10 -3 3 15 209.68 36.10 -3 3 15 227.48 40.60 3 3 -15 291.87 25.40 -1 -3 15 106.39 33.70 1 -3 -15 107.29 20.60 1 -3 -15 149.88 21.60 1 3 -15 138.79 20.50 -1 -3 -15 52.39 13.10 -1 -3 -15 44.90 15.00 -1 3 -15 44.60 12.90 -8 -4 15 -4.50 7.90 8 -4 -15 10.70 11.40 6 -4 -15 4.60 8.00 6 -4 -15 -26.90 25.30 -6 -4 15 -13.90 8.40 -6 4 15 -22.70 10.80 4 -4 -15 5.80 7.50 4 -4 -15 19.20 11.10 -4 4 15 -13.00 9.20 4 4 -15 -1.30 7.50 2 -4 -15 -5.50 7.90 2 -4 -15 13.70 11.60 -2 4 15 5.60 11.00 2 4 -15 -1.80 7.40 0 -4 -15 -4.10 7.70 0 4 -15 -14.60 9.40 -10 0 16 28.70 13.70 -10 0 16 70.69 14.40 -8 0 16 180.68 21.90 -8 0 16 182.78 26.60 6 0 -16 370.86 30.70 6 0 -16 350.36 27.20 -6 0 16 317.07 31.20 -6 0 16 332.67 26.50 4 0 -16 84.29 15.00 4 0 -16 69.09 15.20 2 0 -16 57.09 15.00 2 0 -16 64.59 12.80 0 0 -16 527.25 40.70 0 0 16 534.25 59.79 0 0 -16 553.54 32.40 -2 0 -16 13.10 9.30 -2 0 -16 30.90 12.50 -11 -1 16 17.90 16.60 -11 -1 16 11.90 9.70 -11 1 16 23.50 12.40 -11 1 16 23.50 12.80 -9 -1 16 -8.40 7.00 -9 -1 16 16.10 9.00 -9 1 16 0.00 8.50 -9 1 16 -4.60 8.80 -7 -1 16 36.70 12.50 -7 -1 16 6.70 9.50 7 -1 -16 10.60 9.60 -7 1 16 29.90 12.40 -7 1 16 6.70 9.20 5 -1 -16 35.40 11.00 -5 -1 16 27.10 10.30 -5 -1 16 43.40 13.00 5 -1 -16 27.70 9.00 -5 1 16 46.40 14.70 5 1 -16 48.80 14.70 5 1 -16 15.40 9.70 -3 -1 16 4.10 6.30 3 -1 -16 5.90 7.10 3 -1 -16 -10.40 6.40 3 1 -16 7.90 7.50 3 1 -16 -7.70 7.20 1 -1 -16 -0.50 6.90 1 -1 -16 1.70 9.60 1 1 -16 -5.10 7.90 1 1 -16 3.40 7.20 -1 1 16 4.30 18.30 -1 -1 -16 31.90 10.80 -1 -1 -16 20.30 10.80 -1 1 -16 7.10 8.50 -1 1 -16 27.50 11.10 -10 -2 16 263.67 24.20 -10 -2 16 243.18 25.70 10 -2 -16 269.87 27.30 -10 2 16 247.98 31.10 -10 2 16 245.88 27.60 -8 -2 16 112.19 18.40 -8 -2 16 158.88 19.40 8 -2 -16 154.58 22.70 -8 2 16 176.18 27.10 -8 2 16 129.89 21.20 -6 -2 16 130.69 19.70 -6 -2 16 143.99 16.60 6 -2 -16 139.49 21.30 -6 2 16 158.78 32.20 6 2 -16 111.19 19.10 4 -2 -16 271.07 31.30 -4 -2 16 229.18 19.00 4 -2 -16 244.68 23.90 -4 2 16 236.48 30.00 4 2 -16 188.58 23.10 2 -2 -16 89.99 17.60 2 -2 -16 155.28 24.00 -2 -2 16 114.59 13.40 2 2 -16 86.69 18.00 -2 2 16 119.79 30.10 0 -2 -16 74.59 15.80 0 -2 -16 65.89 15.40 0 2 -16 80.89 14.30 -9 -3 16 -12.70 7.60 7 -3 -16 -5.90 7.10 -7 -3 16 7.30 8.50 -7 3 16 -9.00 9.10 -5 -3 16 1.50 6.70 5 -3 -16 17.20 10.00 5 -3 -16 -9.90 8.50 5 3 -16 0.40 9.10 -5 3 16 -17.40 6.70 3 -3 -16 13.80 8.30 3 -3 -16 11.50 9.40 3 3 -16 -0.10 9.00 -3 3 16 3.40 7.20 -3 3 16 66.49 29.80 1 -3 -16 1.80 9.40 1 3 -16 6.50 8.50 4 4 -16 169.68 20.70 -8 0 17 4.60 8.80 -8 0 17 -5.80 9.70 6 0 -17 4.60 9.30 -6 0 17 -4.60 6.10 -6 0 17 -2.90 7.80 6 0 -17 3.40 6.40 4 0 -17 -14.10 10.80 4 0 -17 -4.70 7.70 2 0 -17 6.30 9.40 2 0 -17 8.60 9.30 0 0 -17 9.10 8.60 0 0 -17 -11.00 8.70 -9 -1 17 120.29 20.90 -9 -1 17 88.19 16.70 -9 1 17 82.49 17.90 -9 1 17 120.69 20.40 -7 -1 17 59.69 15.00 7 -1 -17 69.69 14.80 -7 -1 17 59.49 13.80 -7 1 17 79.79 18.50 -7 1 17 82.79 19.30 -5 -1 17 116.29 14.30 -5 -1 17 45.40 14.70 5 -1 -17 82.99 16.90 5 -1 -17 65.19 14.10 -5 1 17 64.09 16.60 5 1 -17 67.39 14.50 -3 -1 17 105.69 16.40 3 -1 -17 123.09 20.30 3 -1 -17 95.99 19.60 3 1 -17 121.19 16.90 3 1 -17 68.89 15.60 1 -1 -17 98.29 28.10 1 -1 -17 37.10 13.40 1 1 -17 78.19 18.70 -8 -2 17 6.70 8.40 -8 -2 17 -1.90 9.30 8 -2 -17 -5.40 8.10 -8 2 17 26.10 15.50 -8 2 17 0.70 9.50 -6 -2 17 5.60 9.20 6 -2 -17 4.30 7.10 -6 -2 17 11.10 9.10 -6 2 17 11.70 13.80 6 2 -17 12.80 10.60 4 -2 -17 29.60 12.40 4 -2 -17 45.60 14.30 -4 -2 17 52.19 12.30 4 2 -17 67.29 15.30 -4 2 17 34.30 14.80 2 -2 -17 -1.60 8.30 2 2 -17 13.40 10.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 12702 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' '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_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 0.750000 0.750000 0.500000 0.01926(13) Uani 1 2 d S . P . . C1 C 0.49767(19) 0.6577(4) 0.4418(2) 0.0346(6) Uani 1 1 d . . . . . H1 H 0.492193 0.768086 0.399322 0.041 Uiso 1 1 calc R U . . . N1 N 0.59654(14) 0.5982(3) 0.49932(14) 0.0233(4) Uani 1 1 d . . . . . O1 O 0.73412(15) 0.6196(3) 0.35333(13) 0.0309(4) Uani 1 1 d . . . . . H1A H 0.789(2) 0.579(4) 0.3530(8) 0.046 Uiso 1 1 calc R U . . . O2 O 0.84511(13) 0.5155(2) 0.57469(11) 0.0253(3) Uani 1 1 d . . . . . C2 C 0.5976(2) 0.4388(4) 0.5572(2) 0.0342(6) Uani 1 1 d . . . . . H2 H 0.665024 0.390171 0.598593 0.041 Uiso 1 1 calc R U . . . O3 O 0.86385(14) 0.5595(3) 0.74389(12) 0.0318(4) Uani 1 1 d . . . . . H3 H 0.708(4) 0.709(6) 0.311(3) 0.081(14) Uiso 1 1 d . . . . . C3 C 0.88485(18) 0.4697(3) 0.67005(17) 0.0231(5) Uani 1 1 d . . . . . C4 C 0.9602(2) 0.2932(3) 0.69463(18) 0.0298(5) Uani 1 1 d . . . . . H4A H 1.002310 0.288921 0.645400 0.036 Uiso 1 1 calc R U . . . H4AB H 0.915694 0.174327 0.684740 0.036 Uiso 1 1 calc R U . . . 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 0.0165(2) 0.0244(2) 0.0170(2) 0.00019(17) 0.00534(15) -0.00361(17) C1 0.0227(12) 0.0372(14) 0.0406(14) 0.0158(12) 0.0048(10) -0.0070(11) N1 0.0173(9) 0.0292(10) 0.0226(9) 0.0005(8) 0.0050(7) -0.0055(8) O1 0.0326(10) 0.0364(10) 0.0241(8) -0.0021(8) 0.0095(7) 0.0039(8) O2 0.0241(8) 0.0287(8) 0.0212(7) 0.0019(6) 0.0038(6) -0.0011(7) C2 0.0180(11) 0.0410(14) 0.0390(13) 0.0149(11) 0.0017(10) -0.0051(10) O3 0.0354(9) 0.0365(10) 0.0245(8) 0.0020(7) 0.0107(7) 0.0057(8) C3 0.0187(10) 0.0245(11) 0.0257(11) 0.0012(9) 0.0058(9) -0.0081(9) C4 0.0281(12) 0.0269(13) 0.0289(12) -0.0027(9) 0.0003(10) -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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Co1 O2 180.0 7_666 . ? O2 Co1 O1 89.59(7) 7_666 . ? O2 Co1 O1 90.41(7) . . ? O2 Co1 O1 90.41(7) 7_666 7_666 ? O2 Co1 O1 89.59(7) . 7_666 ? O1 Co1 O1 180.00(4) . 7_666 ? O2 Co1 N1 88.15(6) 7_666 . ? O2 Co1 N1 91.85(6) . . ? O1 Co1 N1 88.11(7) . . ? O1 Co1 N1 91.89(7) 7_666 . ? O2 Co1 N1 91.85(6) 7_666 7_666 ? O2 Co1 N1 88.15(6) . 7_666 ? O1 Co1 N1 91.89(7) . 7_666 ? O1 Co1 N1 88.11(7) 7_666 7_666 ? N1 Co1 N1 180.0 . 7_666 ? N1 C1 C2 122.2(2) . 5_666 ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 5_666 . ? C1 N1 C2 115.33(19) . . ? C1 N1 Co1 123.04(15) . . ? C2 N1 Co1 121.64(15) . . ? Co1 O1 H1A 109.5 . . ? Co1 O1 H3 104(3) . . ? H1A O1 H3 116.7 . . ? C3 O2 Co1 132.57(15) . . ? N1 C2 C1 122.5(2) . 5_666 ? N1 C2 H2 118.8 . . ? C1 C2 H2 118.8 5_666 . ? O3 C3 O2 124.3(2) . . ? O3 C3 C4 119.0(2) . . ? O2 C3 C4 116.7(2) . . ? C3 C4 C4 113.90(17) . 2_756 ? C3 C4 H4A 108.8 . . ? C4 C4 H4A 108.8 2_756 . ? C3 C4 H4AB 108.8 . . ? C4 C4 H4AB 108.8 2_756 . ? H4A C4 H4AB 107.7 . . ? 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 Co1 O2 2.0638(15) 7_666 ? Co1 O2 2.0638(15) . ? Co1 O1 2.1107(16) . ? Co1 O1 2.1107(16) 7_666 ? Co1 N1 2.2068(17) . ? Co1 N1 2.2068(17) 7_666 ? C1 N1 1.325(3) . ? C1 C2 1.383(3) 5_666 ? C1 H1 0.9300 . ? N1 C2 1.327(3) . ? O1 H1A 0.75(3) . ? O1 H3 0.83(4) . ? O2 C3 1.264(3) . ? C2 H2 0.9300 . ? O3 C3 1.259(3) . ? C3 C4 1.506(3) . ? C4 C4 1.525(5) 2_756 ? C4 H4A 0.9700 . ? C4 H4AB 0.9700 . ?