#------------------------------------------------------------------------------ #$Date: 2022-03-03 21:15:34 +0000 (Thu, 03 Mar 2022) $ #$Revision: 273268 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519361.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_4519361 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 'C6 H6 Co N2 O4' _chemical_formula_weight 229.06 _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 geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90.5280(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.1608(5) _cell_length_b 7.5544(3) _cell_length_c 8.6393(4) _cell_measurement_reflns_used 9903 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.27 _cell_measurement_theta_min 2.36 _cell_volume 793.64(6) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _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 1.000 _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 0.0227 _diffrn_reflns_av_unetI/netI 0.0088 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 12721 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.285 _diffrn_reflns_theta_min 3.175 _exptl_absorpt_coefficient_mu 2.143 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.917 _exptl_crystal_description plate _exptl_crystal_F_000 460 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max 0.7457 _exptl_transmission_factor_min 0.6101 _refine_diff_density_max 0.403 _refine_diff_density_min -0.551 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.224 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 61 _refine_ls_number_reflns 979 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.224 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0298 _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^)+(0.0310P)^2^+2.6596P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0817 _refine_ls_wR_factor_ref 0.0822 _reflns_Friedel_coverage 0.000 _reflns_number_gt 949 _reflns_number_total 979 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c05216_si_006.cif _cod_data_source_block 05 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4519361 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL r127b_0m_a.res in C2/c shelx.res created by SHELXL-2018/3 at 16:15:39 on 11-Sep-2019 CELL 0.71073 12.1608 7.5544 8.6393 90.000 90.528 90.000 ZERR 8.00 0.0005 0.0003 0.0004 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H CO N O UNIT 24 24 4 8 16 MERG 2 FMAP 2 PLAN 20 ACTA BOND $H LIST 6 L.S. 10 TEMP 23.00 WGHT 0.031000 2.659600 FVAR 0.62554 CO1 3 0.250000 0.750000 0.500000 10.50000 0.02087 0.01263 = 0.01538 -0.00014 -0.00250 0.00187 O1 5 0.297528 0.837186 0.718204 11.00000 0.05473 0.02316 = 0.02177 -0.00305 -0.00806 -0.00387 C1 1 0.499050 0.674855 0.509793 11.00000 0.02408 0.01667 = 0.06130 -0.00411 -0.00167 0.00178 AFIX 43 H1 2 0.501492 0.797632 0.516916 11.00000 -1.20000 AFIX 0 N1 4 0.401641 0.594730 0.497527 11.00000 0.02125 0.01823 = 0.02953 -0.00189 -0.00279 0.00323 O2 5 0.328952 1.032135 0.902944 11.00000 0.03444 0.02294 = 0.02380 -0.00587 -0.00441 0.00410 C2 1 0.403539 0.419346 0.487775 11.00000 0.02053 0.02036 = 0.06038 -0.00440 -0.00394 0.00035 AFIX 43 H2 2 0.337414 0.358148 0.479060 11.00000 -1.20000 AFIX 0 C3 1 0.319410 0.985122 0.765645 11.00000 0.04700 0.02129 = 0.02107 -0.00128 -0.00040 0.00038 AFIX 43 H3 2 0.330108 1.072109 0.691114 11.00000 -1.20000 AFIX 0 HKLF 4 REM r127b_0m_a.res in C2/c REM wR2 = 0.0822, GooF = S = 1.224, Restrained GooF = 1.224 for all data REM R1 = 0.0298 for 949 Fo > 4sig(Fo) and 0.0306 for all 979 data REM 61 parameters refined using 0 restraints END WGHT 0.0310 2.6596 REM Highest difference peak 0.403, deepest hole -0.551, 1-sigma level 0.096 Q1 1 0.1986 0.8428 0.7200 11.00000 0.05 0.40 Q2 1 0.3349 0.9764 0.6014 11.00000 0.05 0.34 Q3 1 0.3290 0.5341 0.5997 11.00000 0.05 0.30 Q4 1 0.3035 1.1673 0.7832 11.00000 0.05 0.26 Q5 1 0.4317 0.6345 0.3360 11.00000 0.05 0.25 Q6 1 0.1921 0.9709 0.7826 11.00000 0.05 0.24 Q7 1 0.4536 0.3797 0.4701 11.00000 0.05 0.22 Q8 1 0.3829 1.0719 0.6315 11.00000 0.05 0.22 Q9 1 0.3310 0.3370 0.4034 11.00000 0.05 0.21 Q10 1 0.4198 0.5012 0.4342 11.00000 0.05 0.21 Q11 1 0.4728 0.9906 0.8361 11.00000 0.05 0.21 Q12 1 0.2652 0.3578 0.3857 11.00000 0.05 0.20 Q13 1 0.2625 0.9440 0.7752 11.00000 0.05 0.20 Q14 1 0.2609 1.0857 0.6681 11.00000 0.05 0.20 Q15 1 0.4409 1.1116 0.6339 11.00000 0.05 0.19 Q16 1 0.4634 0.6343 0.4382 11.00000 0.05 0.17 Q17 1 0.4961 0.8938 0.6279 11.00000 0.05 0.17 Q18 1 0.4945 0.8003 0.3807 11.00000 0.05 0.17 Q19 1 0.5555 0.6923 0.6827 11.00000 0.05 0.16 Q20 1 0.3978 0.9940 0.8397 11.00000 0.05 0.16 ; _shelx_res_checksum 27676 _shelx_hkl_file ; 2 0 0 5493.75 127.19 -2 0 0 5445.46 127.29 -2 0 0 5555.44 127.29 4 0 0 1220.88 30.10 4 0 0 1182.68 29.70 -4 0 0 1255.37 29.30 -4 0 0 1240.28 29.60 -4 0 0 1197.18 30.10 4 0 0 1233.48 29.90 -4 0 0 1215.68 29.90 -4 0 0 1255.47 29.60 4 0 0 1252.87 29.50 -4 0 0 1198.58 29.90 4 0 0 1221.68 29.50 -4 0 0 1132.19 29.30 4 0 0 1285.57 29.30 4 0 0 1235.48 29.50 4 0 0 1262.07 29.40 6 0 0 351.66 10.40 -6 0 0 342.87 9.50 6 0 0 355.96 9.40 6 0 0 345.67 9.70 6 0 0 349.57 10.70 6 0 0 348.47 9.80 -6 0 0 342.07 10.30 6 0 0 344.57 9.50 -6 0 0 330.77 9.60 6 0 0 353.06 9.80 -6 0 0 332.17 9.80 8 0 0 585.54 15.70 8 0 0 591.24 16.60 8 0 0 588.64 17.00 -8 0 0 569.04 15.80 -8 0 0 578.54 15.50 8 0 0 566.34 15.30 -8 0 0 542.45 15.40 -8 0 0 559.54 16.40 8 0 0 585.04 15.70 -10 0 0 7.80 1.80 -10 0 0 9.70 1.80 10 0 0 8.40 1.90 -10 0 0 7.80 1.70 10 0 0 5.20 1.90 10 0 0 6.00 1.40 10 0 0 5.60 1.30 12 0 0 1443.86 35.20 -12 0 0 1347.87 37.40 12 0 0 1370.96 35.70 -12 0 0 1412.16 35.60 -12 0 0 1340.07 36.10 12 0 0 1359.26 37.90 12 0 0 1417.56 37.50 14 0 0 509.75 18.10 -14 0 0 528.35 15.70 14 0 0 475.65 15.50 14 0 0 486.25 17.20 14 0 0 512.85 14.90 -14 0 0 521.85 16.70 -14 0 0 504.05 17.70 16 0 0 85.19 6.70 -16 0 0 89.99 7.40 16 0 0 73.49 6.80 -16 0 0 88.99 6.40 -1 -1 0 291.37 7.60 1 -1 0 282.67 7.30 -1 -1 0 287.57 7.40 -1 -1 0 295.57 7.20 -1 -1 0 291.57 7.20 1 -1 0 289.07 7.40 1 -1 0 281.77 7.10 1 -1 0 284.37 7.40 1 1 0 288.27 7.60 1 1 0 289.37 7.40 1 1 0 284.87 7.30 -1 1 0 307.47 7.60 -1 1 0 294.77 7.50 1 1 0 289.27 7.40 -1 1 0 282.77 7.10 -1 1 0 298.77 7.40 1 1 0 295.47 7.20 -1 1 0 276.07 7.30 1 1 0 301.37 7.20 3 -1 0 3888.01 85.59 3 -1 0 3752.72 84.39 -3 -1 0 3433.96 84.69 3 -1 0 3492.15 85.49 -3 -1 0 3745.43 84.69 3 -1 0 3503.45 84.89 -3 -1 0 3635.14 85.39 3 -1 0 3718.83 85.29 -3 -1 0 3712.23 85.29 3 -1 0 3693.83 85.19 -3 -1 0 3615.94 85.49 3 -1 0 3652.53 85.69 -3 -1 0 3559.94 85.39 -3 -1 0 3747.32 85.29 3 1 0 3764.02 85.49 3 1 0 3627.84 84.59 3 1 0 3574.64 85.39 -3 1 0 3671.03 85.39 3 1 0 3753.52 85.39 -3 1 0 3505.35 84.89 3 1 0 3854.31 85.29 -3 1 0 3661.83 84.39 3 1 0 3604.84 84.79 -3 1 0 3915.11 85.69 -3 1 0 3381.86 85.59 -3 1 0 3739.13 85.29 -3 1 0 3552.34 85.49 3 1 0 3585.74 85.19 -5 -1 0 3578.34 87.29 -5 -1 0 3795.02 87.39 5 -1 0 3636.04 86.49 -5 -1 0 3812.62 86.59 -5 -1 0 3793.42 86.59 5 -1 0 3682.83 87.89 -5 -1 0 3768.02 87.09 5 -1 0 3959.30 86.09 5 -1 0 3631.34 87.09 5 -1 0 3695.33 87.29 -5 -1 0 3763.62 87.19 5 -1 0 3580.84 87.59 5 -1 0 3788.82 87.19 -5 -1 0 3558.14 87.49 -5 1 0 3742.13 87.59 5 1 0 3776.32 86.59 5 1 0 3676.73 87.59 -5 1 0 3645.24 87.29 -5 1 0 3582.64 86.59 5 1 0 3859.31 87.29 -5 1 0 3717.13 87.39 5 1 0 3667.03 87.39 5 1 0 3835.02 86.59 5 1 0 3832.62 86.99 5 1 0 3637.04 87.19 -5 1 0 3487.45 87.59 -5 1 0 3418.46 87.69 5 1 0 3788.42 86.39 -5 1 0 3789.22 86.19 -7 -1 0 3.70 1.10 -7 -1 0 5.70 1.10 -7 -1 0 4.20 1.00 7 -1 0 5.40 1.50 7 -1 0 6.40 0.90 7 -1 0 4.60 1.20 7 -1 0 3.90 0.90 -7 -1 0 5.90 1.40 -7 1 0 4.60 1.00 -7 1 0 2.50 1.00 7 1 0 6.00 1.00 -7 1 0 4.20 0.90 -7 1 0 5.50 1.30 -7 1 0 4.80 1.20 7 1 0 6.00 1.50 7 1 0 5.20 1.10 7 1 0 7.20 1.20 7 1 0 4.30 1.20 9 -1 0 709.43 20.40 9 -1 0 687.63 18.10 9 -1 0 714.13 17.90 -9 -1 0 693.03 19.90 -9 -1 0 705.43 18.70 9 -1 0 698.93 19.30 -9 -1 0 711.13 19.10 9 -1 0 699.43 19.90 -9 1 0 691.43 18.10 9 1 0 712.83 18.40 9 1 0 675.93 20.10 -9 1 0 656.13 19.30 -9 1 0 674.43 19.70 9 1 0 706.83 19.00 -9 1 0 711.53 19.70 9 1 0 707.03 18.50 9 1 0 707.93 19.90 -9 1 0 659.63 18.40 -9 1 0 710.83 18.00 11 -1 0 9.40 2.30 11 -1 0 13.90 2.20 -11 -1 0 15.30 2.40 -11 -1 0 11.50 2.10 11 -1 0 10.60 2.20 -11 -1 0 9.30 2.20 11 -1 0 12.50 1.70 -11 1 0 11.00 2.30 11 1 0 13.00 2.00 11 1 0 11.80 2.30 -11 1 0 12.30 1.90 11 1 0 12.50 2.00 11 1 0 15.90 3.00 -11 1 0 16.00 3.00 13 -1 0 5.40 2.20 13 -1 0 7.80 2.00 -13 -1 0 4.10 1.80 13 -1 0 9.50 2.60 -13 -1 0 15.10 2.90 -13 -1 0 7.60 2.20 13 -1 0 9.80 1.90 -13 1 0 8.70 2.50 -13 1 0 8.20 1.90 13 1 0 11.90 2.30 13 1 0 9.10 2.40 13 1 0 6.30 2.30 13 1 0 6.30 1.80 -13 1 0 11.30 2.80 -15 -1 0 10.30 2.80 15 -1 0 2.90 2.50 -15 -1 0 8.30 2.70 15 -1 0 7.70 2.80 15 -1 0 6.30 2.70 -15 -1 0 8.60 3.10 -15 1 0 3.30 2.50 -15 1 0 10.00 3.40 15 1 0 6.20 2.80 -15 1 0 0.40 2.10 15 1 0 6.60 2.30 15 1 0 8.40 2.90 0 -2 0 200.58 5.90 0 -2 0 194.88 5.10 0 -2 0 206.28 6.10 0 -2 0 205.18 5.10 0 -2 0 203.18 5.40 0 -2 0 209.28 5.50 0 -2 0 210.38 5.90 0 -2 0 199.78 5.90 0 -2 0 198.98 6.00 0 2 0 215.48 6.00 0 2 0 201.88 5.10 0 2 0 195.08 5.80 0 2 0 208.88 5.40 0 2 0 200.18 5.90 0 2 0 209.38 5.50 -2 -2 0 996.70 24.80 -2 -2 0 1006.50 23.80 -2 -2 0 958.60 24.60 2 -2 0 982.70 24.40 2 -2 0 956.60 23.50 -2 -2 0 985.60 24.30 2 -2 0 992.70 24.10 -2 -2 0 994.70 24.20 -2 -2 0 996.00 23.70 2 -2 0 962.60 24.00 -2 -2 0 999.10 24.20 2 -2 0 995.30 24.50 -2 2 0 1034.80 24.60 2 2 0 994.10 24.70 2 2 0 951.90 24.20 -2 2 0 971.10 23.60 2 2 0 990.90 23.70 -2 2 0 998.20 24.50 2 2 0 1006.40 24.10 2 2 0 1030.80 23.80 -2 2 0 1011.20 24.10 2 2 0 999.60 24.40 -2 2 0 935.21 24.20 -2 2 0 977.90 24.10 -4 -2 0 7425.96 168.68 4 -2 0 6894.11 168.88 -4 -2 0 7072.09 168.78 4 -2 0 6973.90 168.98 -4 -2 0 7402.86 168.68 4 -2 0 7061.49 167.98 -4 -2 0 7342.27 168.38 4 -2 0 7405.16 168.18 4 -2 0 7475.35 168.58 -4 -2 0 7199.68 168.88 4 -2 0 7642.54 168.98 -4 -2 0 7224.88 167.68 4 -2 0 7074.89 168.78 -4 2 0 7415.46 169.18 -4 2 0 7299.17 168.28 4 2 0 7294.37 168.18 4 2 0 7200.88 168.78 4 2 0 7313.37 168.58 -4 2 0 7055.89 167.98 4 2 0 7377.56 168.98 4 2 0 7034.00 167.58 -4 2 0 6915.51 168.68 -4 2 0 7183.68 168.58 4 2 0 7620.64 168.58 6 -2 0 2008.80 49.80 -6 -2 0 2051.69 48.10 -6 -2 0 2057.49 49.50 6 -2 0 2003.00 50.09 6 -2 0 2045.20 48.50 -6 -2 0 2041.30 48.20 -6 -2 0 1986.80 49.50 -6 2 0 1963.40 48.50 6 2 0 2025.80 49.90 6 2 0 2114.59 49.80 -6 2 0 2077.39 50.19 -6 2 0 1988.20 49.30 -6 2 0 2015.10 49.60 6 2 0 2008.30 48.20 6 2 0 2013.60 47.90 6 2 0 2159.48 49.90 8 -2 0 2306.57 57.39 -8 -2 0 2314.47 55.39 -8 -2 0 2394.56 56.89 8 -2 0 2374.06 57.99 8 -2 0 2321.27 55.39 -8 -2 0 2306.87 57.09 -8 2 0 2407.76 57.59 -8 2 0 2244.48 56.89 -8 2 0 2308.67 57.09 8 2 0 2384.76 55.49 8 2 0 2277.57 56.79 8 2 0 2371.36 57.19 -8 2 0 2278.07 54.39 8 2 0 2353.26 57.59 8 2 0 2277.07 55.09 -8 2 0 2249.27 54.59 -8 2 0 2245.58 55.49 8 2 0 2376.16 55.39 10 -2 0 640.74 19.20 -10 -2 0 632.74 19.20 10 -2 0 648.64 16.90 -10 -2 0 654.43 18.70 -10 -2 0 650.93 17.40 10 -2 0 647.34 19.80 -10 2 0 626.94 16.40 10 2 0 630.94 17.00 -10 2 0 683.43 19.50 -10 2 0 662.83 19.10 -10 2 0 618.64 17.10 10 2 0 650.93 19.20 -10 2 0 622.24 18.90 10 2 0 644.24 17.10 -10 2 0 612.94 16.20 10 2 0 648.54 18.50 10 2 0 623.54 19.40 12 -2 0 162.08 7.40 -12 -2 0 170.68 7.60 -12 -2 0 158.28 7.90 12 -2 0 156.58 5.70 12 -2 0 161.38 7.80 -12 -2 0 162.28 6.60 12 -2 0 170.28 8.50 12 2 0 172.68 8.00 12 2 0 168.28 8.30 -12 2 0 173.68 8.10 -12 2 0 156.68 7.60 12 2 0 137.09 6.00 -12 2 0 170.08 8.10 12 2 0 155.28 7.10 14 -2 0 21.60 3.50 -14 -2 0 20.20 3.30 14 -2 0 21.90 4.00 14 -2 0 21.20 3.70 -14 -2 0 30.20 4.20 -14 -2 0 27.00 3.90 -14 -2 0 27.70 3.50 -14 2 0 24.30 4.10 14 2 0 26.70 4.40 14 2 0 26.20 3.40 -14 2 0 23.90 4.20 14 2 0 26.50 4.00 1 -3 0 830.62 21.50 -1 -3 0 857.21 21.20 1 -3 0 804.52 20.10 -1 -3 0 859.51 20.20 -1 -3 0 836.12 21.30 -1 -3 0 852.21 21.50 1 -3 0 887.01 20.40 1 -3 0 829.82 21.60 -1 -3 0 823.72 21.70 1 -3 0 861.61 20.80 1 -3 0 848.02 20.50 -1 -3 0 859.71 20.20 -1 -3 0 822.32 21.00 1 -3 0 832.42 21.50 -1 -3 0 845.82 20.10 1 -3 0 814.02 21.30 1 -3 0 862.31 21.50 1 -3 0 792.02 21.30 -1 -3 0 858.31 22.00 1 3 0 872.01 21.30 -1 3 0 856.61 21.70 1 3 0 854.51 20.20 1 3 0 856.91 21.60 1 3 0 876.41 21.00 1 3 0 826.62 21.40 -1 3 0 822.32 21.50 -1 3 0 858.31 20.80 -1 3 0 823.82 20.10 -1 3 0 889.51 20.50 -1 3 0 808.22 21.40 -1 3 0 831.02 21.60 3 -3 0 20.60 1.60 3 -3 0 17.90 1.50 -3 -3 0 17.90 1.40 -3 -3 0 17.70 1.80 3 -3 0 16.20 1.20 3 -3 0 25.00 1.80 -3 -3 0 17.80 1.60 -3 -3 0 18.90 1.40 3 3 0 20.40 1.70 3 3 0 19.10 1.30 -3 3 0 17.80 1.70 3 3 0 18.60 1.60 3 3 0 19.30 1.80 -3 3 0 19.60 1.60 -3 3 0 18.80 1.70 -3 3 0 17.70 1.20 3 3 0 18.60 1.40 -3 3 0 19.20 1.60 -5 -3 0 79.29 3.50 -5 -3 0 75.39 3.80 -5 -3 0 79.99 3.20 5 -3 0 75.79 4.00 5 -3 0 73.89 3.30 5 -3 0 75.29 3.30 5 -3 0 79.39 3.90 5 3 0 84.29 3.90 -5 3 0 80.49 3.90 -5 3 0 78.59 3.40 -5 3 0 76.29 4.10 -5 3 0 79.49 3.50 5 3 0 80.29 3.10 5 3 0 82.89 4.20 5 3 0 77.69 3.90 7 -3 0 453.35 13.90 -7 -3 0 429.66 11.80 7 -3 0 442.86 12.20 -7 -3 0 437.66 13.30 7 -3 0 441.16 13.60 -7 -3 0 435.56 13.10 7 3 0 419.86 11.70 7 3 0 435.06 11.10 7 3 0 438.46 13.60 -7 3 0 453.15 14.00 -7 3 0 454.35 13.00 7 3 0 444.36 13.40 7 3 0 472.45 13.90 -7 3 0 443.56 13.50 -7 3 0 403.66 12.10 -9 -3 0 71.79 4.40 9 -3 0 73.59 4.80 -9 -3 0 71.99 3.20 -9 -3 0 75.59 3.50 9 -3 0 73.29 4.60 9 -3 0 73.79 3.40 -9 -3 0 67.59 4.40 -9 3 0 73.09 4.80 -9 3 0 65.89 3.50 -9 3 0 75.09 4.60 9 3 0 72.49 4.70 9 3 0 69.19 3.20 9 3 0 79.59 4.50 9 3 0 70.89 3.40 -9 3 0 76.19 4.50 9 3 0 74.79 4.60 9 3 0 69.09 3.00 11 -3 0 172.88 8.10 -11 -3 0 167.28 7.70 11 -3 0 175.08 6.00 11 -3 0 174.08 8.60 -11 -3 0 170.48 8.00 -11 -3 0 165.88 6.10 11 3 0 173.38 8.40 11 3 0 179.38 8.10 -11 3 0 175.68 7.90 11 3 0 179.98 7.90 -11 3 0 155.78 7.80 -11 3 0 181.48 8.50 -13 -3 0 25.70 3.70 -13 -3 0 28.00 4.20 -13 -3 0 29.70 3.10 13 -3 0 25.30 3.90 13 -3 0 24.10 4.20 -13 -3 0 30.10 3.70 13 -3 0 27.20 3.70 -13 3 0 29.40 4.20 13 3 0 25.60 4.20 13 3 0 25.60 3.40 -13 3 0 22.50 3.70 13 3 0 24.90 3.90 -13 3 0 21.80 3.90 -15 -3 0 3.90 2.80 -15 -3 0 0.80 2.80 -15 -3 0 -1.10 2.30 15 -3 0 7.10 2.80 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896.81 23.10 -3 5 0 855.41 21.30 3 5 0 897.51 23.00 -3 5 0 872.61 24.20 -3 5 0 847.62 23.90 3 5 0 866.11 23.80 3 5 0 865.11 21.80 3 5 0 860.41 23.50 -5 -5 0 39.10 3.60 5 -5 0 40.50 3.40 -5 -5 0 41.70 2.70 5 -5 0 35.80 2.40 5 -5 0 39.40 3.20 -5 -5 0 39.60 3.20 5 -5 0 40.60 2.90 -5 5 0 35.80 3.50 -5 5 0 42.30 3.50 5 5 0 43.30 2.70 -5 5 0 39.80 3.10 -5 5 0 43.20 2.50 5 5 0 41.70 3.20 5 5 0 39.60 3.10 -7 -5 0 160.08 6.40 7 -5 0 160.48 7.20 7 -5 0 158.58 7.50 -7 -5 0 147.69 6.90 -7 -5 0 157.98 7.80 7 -5 0 148.59 6.20 -7 5 0 149.88 7.00 -7 5 0 157.18 6.10 7 5 0 144.69 6.80 7 5 0 154.58 7.00 7 5 0 157.78 7.60 7 5 0 148.59 5.60 -7 5 0 152.38 7.70 9 -5 0 1.50 1.60 9 -5 0 -0.10 1.30 -9 -5 0 4.50 1.80 -9 -5 0 0.00 1.40 -9 -5 0 1.10 1.70 9 -5 0 3.90 1.70 9 5 0 3.80 2.00 -9 5 0 4.90 1.90 9 5 0 4.00 1.80 9 5 0 1.50 1.20 -9 5 0 1.00 1.70 -9 5 0 2.00 1.70 9 5 0 3.10 1.70 -11 -5 0 103.89 6.20 11 -5 0 92.39 6.30 -11 -5 0 99.29 6.80 11 -5 0 95.99 4.60 11 -5 0 99.59 6.70 -11 -5 0 91.69 6.30 -11 5 0 99.49 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17.40 -3 -3 -9 607.94 20.40 3 -3 9 591.34 19.40 3 -3 9 605.04 20.20 -3 -3 -9 628.24 18.10 -3 3 -9 601.24 19.50 -3 3 -9 602.94 19.60 -3 3 -9 575.54 18.40 3 3 9 612.84 18.50 3 3 9 620.34 18.00 3 3 9 600.64 20.50 -5 -3 -9 383.46 14.60 -5 -3 -9 389.36 13.30 5 -3 9 376.46 15.20 5 -3 9 383.26 14.30 5 -3 9 373.96 13.10 -5 -3 -9 384.46 14.40 5 3 9 378.06 13.00 -5 3 -9 379.46 14.50 5 3 9 369.26 15.10 5 3 9 367.16 13.20 -5 3 -9 382.36 14.10 -7 -3 -9 216.98 10.60 7 -3 9 211.88 11.20 -7 -3 -9 227.38 10.30 -7 -3 -9 227.98 9.90 7 -3 9 222.88 10.50 7 -3 9 218.48 10.00 -7 3 -9 225.58 10.20 7 3 9 217.48 11.20 -7 3 -9 219.98 10.60 7 3 9 218.38 10.00 7 3 9 237.78 9.30 -7 3 -9 214.98 10.50 -6 -4 9 4.00 2.70 6 -4 -9 10.80 2.40 -6 -4 9 1.90 2.50 6 -4 -9 2.60 2.40 6 -4 -9 8.00 3.30 -6 4 9 4.00 2.80 -6 4 9 1.40 2.50 6 4 -9 -0.10 2.10 6 4 -9 8.10 2.40 -6 4 9 2.20 2.30 6 4 -9 3.10 2.80 4 -4 -9 6.60 2.00 -4 -4 9 8.80 2.60 4 -4 -9 9.30 3.20 4 -4 -9 7.30 2.40 -4 -4 9 2.50 2.20 -4 -4 9 3.90 2.30 -4 4 9 8.50 2.70 4 4 -9 7.70 2.20 4 4 -9 6.00 3.10 -4 4 9 5.90 2.20 -4 4 9 10.40 2.90 -2 -4 9 23.30 3.70 2 -4 -9 22.40 3.40 -2 -4 9 17.10 3.60 -2 -4 9 17.40 3.10 2 -4 -9 19.30 4.20 -2 4 9 18.60 2.70 -2 4 9 23.20 3.90 2 4 -9 24.10 4.40 2 4 -9 20.40 3.50 -2 4 9 24.70 3.00 -2 4 9 25.70 3.50 0 -4 -9 29.10 4.70 0 -4 9 26.40 4.00 0 -4 9 19.20 3.60 0 -4 -9 20.60 3.50 0 -4 9 25.70 3.90 0 4 -9 24.20 3.80 0 4 9 31.20 3.50 0 4 9 22.50 3.10 0 4 -9 23.00 3.60 0 4 9 22.70 3.20 0 4 -9 23.30 3.90 0 4 9 21.70 3.80 2 -4 9 3.50 2.30 -2 -4 -9 2.80 1.90 -2 -4 -9 0.00 1.80 -2 -4 -9 5.80 3.10 2 -4 9 2.20 2.00 2 -4 9 -0.80 2.20 -2 -4 -9 -0.60 1.50 -2 4 -9 6.60 2.20 2 4 9 4.80 2.20 -2 4 -9 0.60 1.90 2 4 9 0.00 2.00 -2 4 -9 2.30 2.10 2 4 9 0.80 2.00 -4 -4 -9 5.30 2.10 -4 -4 -9 2.90 2.20 -4 -4 -9 4.20 2.80 4 -4 9 3.60 2.50 4 -4 9 1.60 2.10 4 -4 9 -1.50 2.10 4 4 9 0.70 1.90 4 4 9 -0.90 2.10 -4 4 -9 0.50 2.30 4 4 9 2.30 2.10 -4 4 -9 3.70 2.50 6 -4 9 63.29 6.30 -6 -4 -9 71.19 6.30 -6 -4 -9 69.79 5.10 6 -4 9 67.89 5.50 -6 -4 -9 78.59 6.20 6 -4 9 69.79 5.70 -6 4 -9 63.09 5.60 6 4 9 71.59 5.70 6 4 9 58.99 4.70 -6 4 -9 78.39 6.10 6 4 9 66.39 6.20 -6 4 -9 77.09 5.90 -5 -5 9 193.48 10.00 5 -5 -9 186.38 8.10 5 -5 -9 194.38 11.10 -5 -5 9 202.58 9.20 5 -5 -9 183.78 9.10 -5 5 9 187.78 10.20 5 5 -9 190.08 11.00 -5 5 9 192.28 9.60 5 5 -9 187.68 8.60 5 5 -9 189.28 9.50 -3 -5 9 321.07 11.30 3 -5 -9 315.97 11.70 3 -5 -9 313.57 14.30 3 -5 -9 305.27 11.70 -3 -5 9 327.57 13.20 -3 -5 9 318.97 12.40 -3 5 9 317.07 12.50 3 5 -9 316.77 12.90 -3 5 9 313.37 13.70 -3 5 9 326.37 11.20 3 5 -9 311.57 13.90 -1 -5 9 243.48 11.10 1 -5 -9 242.38 12.40 -1 -5 9 252.37 10.60 -1 -5 9 245.98 10.40 1 -5 -9 249.08 10.30 1 5 -9 249.68 10.90 -1 5 9 249.48 9.60 1 5 -9 247.38 10.90 -1 5 9 241.88 11.70 1 5 -9 234.48 11.20 -1 5 9 250.37 10.40 1 -5 9 130.39 6.30 1 -5 9 150.58 8.00 -1 -5 -9 145.09 9.10 -1 -5 -9 145.79 7.70 1 -5 9 139.69 8.20 1 -5 9 139.89 6.00 1 -5 9 144.39 8.10 -1 5 -9 136.49 7.70 1 5 9 133.09 6.90 -1 5 -9 141.79 7.90 -1 5 -9 137.69 7.70 1 5 9 138.59 7.10 1 5 9 132.79 8.60 3 -5 9 59.89 5.80 -3 -5 -9 61.49 5.40 -3 -5 -9 62.39 4.30 -3 -5 -9 64.29 6.20 3 -5 9 68.59 5.10 3 -5 9 73.09 5.90 3 5 9 64.19 5.30 -3 5 -9 64.69 5.40 -3 5 -9 75.39 5.90 3 5 9 70.79 4.90 3 5 9 59.39 5.90 5 -5 9 131.09 8.00 -5 -5 -9 135.09 8.00 -5 -5 -9 140.49 9.00 5 -5 9 130.29 8.60 -5 -5 -9 137.79 6.60 5 -5 9 137.49 7.50 -5 5 -9 118.89 7.80 5 5 9 115.79 8.30 -5 5 -9 127.89 7.60 5 5 9 132.89 7.60 2 -6 -9 -0.40 2.60 2 -6 -9 0.30 2.30 -2 -6 9 1.70 2.80 2 -6 -9 -1.70 2.40 -2 -6 9 4.50 2.90 -2 -6 9 6.20 2.90 -2 6 9 0.60 2.80 2 6 -9 -3.50 2.50 -2 6 9 4.80 3.00 2 6 -9 0.50 2.30 -2 6 9 -0.10 2.60 0 -6 9 16.20 3.70 0 -6 -9 12.70 3.40 0 -6 -9 14.60 4.10 0 -6 9 14.40 2.80 0 -6 9 19.20 3.80 0 -6 9 14.50 3.70 0 6 -9 10.30 3.20 0 6 -9 21.30 4.30 0 6 9 18.90 3.70 0 6 9 13.80 3.90 0 6 9 18.50 3.60 0 6 -9 16.40 3.60 -2 -6 -9 32.80 4.70 2 -6 9 32.10 5.20 2 -6 9 27.00 4.50 -2 -6 -9 32.80 5.80 2 -6 9 33.50 4.40 2 -6 9 30.60 4.60 2 6 9 26.00 4.90 2 6 9 33.70 4.40 -2 6 -9 26.80 4.40 -2 6 -9 26.00 4.20 -2 6 -9 27.10 4.40 2 6 9 30.80 4.70 -8 0 10 169.88 9.30 8 0 -10 166.88 8.60 8 0 -10 182.78 8.80 -8 0 10 183.58 9.60 8 0 -10 185.98 11.00 -6 0 10 271.57 10.70 -6 0 10 266.07 11.70 6 0 -10 289.57 13.80 -6 0 10 289.97 11.80 6 0 -10 274.07 11.10 -4 0 10 243.58 10.20 4 0 -10 239.58 10.10 4 0 -10 237.18 11.90 -4 0 10 235.98 9.90 -4 0 10 240.58 10.60 2 0 -10 325.87 13.80 -2 0 10 308.57 12.10 -2 0 10 291.57 11.90 2 0 -10 301.57 12.00 -2 0 10 308.17 12.00 0 0 -10 896.81 25.60 0 0 10 875.41 26.50 0 0 10 878.81 26.00 0 0 10 893.01 26.20 0 0 -10 874.31 27.30 0 0 -10 862.91 26.00 2 0 10 362.36 10.50 2 0 10 383.66 14.60 -2 0 -10 371.16 13.90 -2 0 -10 368.36 13.40 -2 0 -10 364.36 14.00 2 0 10 359.66 13.40 4 0 10 117.39 7.60 -4 0 -10 115.19 6.90 4 0 10 109.89 6.60 -4 0 -10 114.79 7.00 -4 0 -10 114.09 6.80 4 0 10 112.59 5.60 -6 0 -10 126.39 7.80 6 0 10 132.19 8.60 6 0 10 132.59 6.90 -6 0 -10 141.29 8.00 6 0 10 139.99 7.70 7 -1 -10 10.60 2.90 -7 -1 10 10.60 3.20 -7 -1 10 14.60 3.60 7 -1 -10 11.30 3.70 -7 -1 10 15.80 3.40 7 -1 -10 9.70 3.00 7 1 -10 8.20 3.40 7 1 -10 13.70 3.00 -7 1 10 17.30 3.80 -7 1 10 11.90 3.00 7 1 -10 5.00 2.60 -7 1 10 18.80 3.80 -5 -1 10 16.90 3.10 5 -1 -10 16.60 3.10 -5 -1 10 13.30 3.30 5 -1 -10 16.50 4.00 -5 -1 10 17.70 3.50 -5 1 10 17.40 3.40 -5 1 10 10.50 2.90 5 1 -10 16.60 3.20 5 1 -10 17.80 4.20 -5 1 10 12.70 3.30 -3 -1 10 16.10 3.50 3 -1 -10 11.50 3.20 -3 -1 10 15.90 3.00 3 -1 -10 17.10 3.00 -3 -1 10 13.30 3.00 -3 1 10 12.00 2.90 -3 1 10 10.30 2.90 3 1 -10 10.10 2.60 -3 1 10 14.00 3.00 3 1 -10 14.30 3.70 1 -1 -10 11.00 2.70 -1 -1 10 8.90 2.70 1 -1 -10 7.70 2.90 -1 -1 10 13.70 2.90 -1 -1 10 13.00 2.90 1 -1 -10 12.30 2.80 -1 1 10 3.90 2.40 1 1 -10 7.90 2.90 -1 1 10 12.30 2.80 -1 1 10 8.30 2.50 1 1 -10 13.00 2.90 1 1 -10 7.70 2.20 -1 -1 -10 0.20 2.30 1 -1 10 4.90 2.30 -1 -1 -10 -0.60 1.90 -1 -1 -10 -0.70 1.80 1 -1 10 0.80 2.10 -1 1 -10 1.90 2.10 -1 1 -10 -1.30 2.20 1 1 10 1.80 2.30 -1 1 -10 6.30 2.20 1 1 10 0.30 2.00 -3 -1 -10 8.10 2.50 -3 -1 -10 12.90 3.10 3 -1 10 12.90 2.20 -3 -1 -10 10.20 2.80 3 -1 10 8.40 2.70 3 -1 10 9.60 2.60 3 1 10 7.50 2.80 -3 1 -10 6.50 2.40 3 1 10 10.00 2.70 -3 1 -10 8.80 2.90 3 1 10 8.70 2.20 -3 1 -10 8.50 2.60 5 -1 10 49.90 5.30 -5 -1 -10 49.20 4.90 5 -1 10 45.50 4.30 5 -1 10 47.20 4.80 -5 -1 -10 52.79 4.90 -5 -1 -10 52.29 5.30 5 1 10 43.70 4.30 -5 1 -10 49.10 5.20 -5 1 -10 53.29 5.00 5 1 10 46.80 4.50 5 1 10 48.50 5.60 7 -1 10 6.00 2.90 -7 -1 -10 -0.50 2.70 7 -1 10 2.10 2.50 7 -1 10 4.50 2.50 -7 -1 -10 -0.50 2.10 -7 -1 -10 -1.60 2.50 7 1 10 1.70 2.60 7 1 10 1.20 2.60 -7 1 -10 5.50 3.10 -7 1 -10 1.20 2.70 7 1 10 -1.00 2.30 6 -2 -10 246.18 12.60 -6 -2 10 256.57 9.50 6 -2 -10 244.58 10.10 -6 -2 10 253.97 11.10 -6 -2 10 248.98 11.30 6 2 -10 248.38 12.90 6 2 -10 235.48 10.70 -6 2 10 255.47 10.50 -6 2 10 247.68 11.20 -6 2 10 253.77 11.00 -4 -2 10 500.45 15.70 -4 -2 10 493.55 17.10 -4 -2 10 477.45 17.10 4 -2 -10 473.85 18.60 4 -2 -10 504.75 16.40 -4 2 10 473.75 16.90 4 2 -10 480.05 18.80 4 2 -10 476.15 16.80 -4 2 10 492.45 17.10 -4 2 10 503.05 16.10 2 -2 -10 381.36 13.80 -2 -2 10 387.96 14.50 -2 -2 10 373.16 14.10 -2 -2 10 387.66 13.70 2 -2 -10 387.36 15.70 2 2 -10 375.06 14.10 -2 2 10 372.26 13.90 -2 2 10 373.56 14.50 -2 2 10 388.46 13.40 2 2 -10 372.96 15.30 0 -2 10 229.48 10.50 0 -2 10 238.28 10.40 0 -2 10 217.58 10.00 0 -2 -10 230.48 11.30 0 -2 -10 232.98 10.10 0 -2 -10 223.08 9.20 0 2 10 229.98 9.60 0 2 10 223.58 10.60 0 2 10 230.18 9.90 0 2 -10 227.78 10.30 0 2 -10 237.08 10.20 0 2 -10 241.98 11.00 2 -2 10 186.38 9.40 -2 -2 -10 185.38 9.00 -2 -2 -10 175.28 8.00 2 -2 10 184.98 9.00 -2 -2 -10 185.08 9.70 2 2 10 173.48 6.90 -2 2 -10 177.48 8.90 -2 2 -10 191.28 9.00 2 2 10 183.48 8.60 -2 2 -10 187.48 9.20 2 2 10 178.38 9.50 4 -2 10 284.37 10.00 4 -2 10 279.07 11.90 -4 -2 -10 285.67 11.20 -4 -2 -10 274.27 12.00 -4 -2 -10 291.47 12.20 4 -2 10 279.87 12.70 4 2 10 302.57 10.50 -4 2 -10 282.57 12.00 -4 2 -10 304.57 12.30 4 2 10 295.67 11.50 4 2 10 278.77 12.90 6 -2 10 160.98 9.60 -6 -2 -10 159.98 8.50 6 -2 10 171.28 8.00 -6 -2 -10 163.98 9.00 -6 -2 -10 166.38 8.60 6 -2 10 165.38 8.80 6 2 10 167.88 8.10 -6 2 -10 165.58 8.90 6 2 10 165.98 8.10 -6 2 -10 154.68 8.90 6 2 10 162.38 9.80 -5 -3 10 2.10 2.50 5 -3 -10 1.40 2.90 5 -3 -10 2.70 2.30 -5 -3 10 1.60 2.60 -5 -3 10 0.10 2.60 5 3 -10 3.70 2.40 5 3 -10 -2.10 2.10 -5 3 10 0.20 2.50 5 3 -10 -0.30 3.00 -5 3 10 0.80 2.40 -5 3 10 5.20 3.10 -3 -3 10 5.30 2.70 -3 -3 10 3.50 2.40 3 -3 -10 6.10 3.10 3 -3 -10 7.10 2.40 -3 -3 10 9.00 2.90 -3 3 10 6.80 2.80 3 3 -10 6.80 2.60 -3 3 10 7.10 2.60 3 3 -10 3.30 3.00 -3 3 10 8.80 2.70 1 -3 -10 66.29 5.20 1 -3 -10 67.09 6.20 -1 -3 10 67.39 5.50 -1 -3 10 68.29 5.40 -1 -3 10 65.29 5.30 1 3 -10 58.59 5.30 1 3 -10 62.19 5.30 -1 3 10 68.59 4.90 -1 3 10 57.29 5.50 -1 3 10 72.29 5.50 1 3 -10 69.39 6.20 -1 -3 -10 20.20 3.40 1 -3 10 27.60 4.00 -1 -3 -10 28.10 3.90 -1 -3 -10 23.10 4.50 1 -3 10 24.00 4.10 1 3 10 21.20 4.10 1 3 10 24.60 3.80 -1 3 -10 18.00 3.60 1 3 10 21.40 3.30 -1 3 -10 28.50 3.80 1 3 10 24.00 3.50 -1 3 -10 24.50 3.90 -3 -3 -10 19.90 3.60 3 -3 10 20.30 3.00 -3 -3 -10 26.90 3.80 -3 -3 -10 26.70 4.80 3 -3 10 22.80 3.90 3 -3 10 22.40 4.10 -3 3 -10 26.30 4.20 -3 3 -10 18.60 3.60 3 3 10 24.20 4.40 -3 3 -10 26.30 4.30 3 3 10 23.50 3.30 3 3 10 22.10 3.80 -5 -3 -10 0.60 2.50 5 -3 10 5.00 2.90 5 -3 10 7.20 2.80 5 -3 10 2.40 2.50 -5 -3 -10 4.30 3.10 -5 -3 -10 5.90 2.90 5 3 10 2.70 2.50 -5 3 -10 -2.30 2.30 -5 3 -10 5.10 2.80 5 3 10 1.60 2.10 -5 3 -10 4.10 2.80 5 3 10 -0.70 2.50 4 -4 -10 133.59 9.20 -4 -4 10 134.99 7.80 -4 -4 10 124.29 6.80 -4 -4 10 142.09 8.30 4 -4 -10 130.29 7.00 4 4 -10 130.59 9.00 -4 4 10 131.99 8.00 4 4 -10 124.99 7.70 -4 4 10 135.49 8.50 -2 -4 10 182.88 9.70 2 -4 -10 199.18 11.00 2 -4 -10 193.38 9.00 -2 -4 10 197.28 9.50 -2 -4 10 195.48 8.90 -2 4 10 188.08 10.20 -2 4 10 180.68 9.00 2 4 -10 179.88 10.20 2 4 -10 192.98 9.60 0 -4 -10 147.69 9.30 0 -4 10 127.99 7.90 0 -4 10 151.68 8.20 0 -4 -10 142.39 7.80 0 -4 10 140.99 8.10 0 4 10 133.89 8.40 0 4 -10 145.49 8.10 0 4 10 141.49 7.50 0 4 -10 136.89 7.90 0 4 -10 137.39 8.30 0 4 10 146.29 6.60 -2 -4 -10 285.07 13.20 2 -4 10 276.97 12.40 2 -4 10 280.97 12.30 -2 -4 -10 297.07 10.50 -2 -4 -10 290.37 12.20 -2 4 -10 278.37 11.70 2 4 10 289.87 10.70 -2 4 -10 274.77 12.10 2 4 10 294.87 11.40 -2 4 -10 309.47 12.60 2 4 10 273.57 12.90 4 -4 10 386.76 15.90 -4 -4 -10 388.76 13.20 4 -4 10 384.86 15.00 -4 -4 -10 378.16 15.80 -4 -4 -10 402.26 15.30 4 -4 10 390.36 13.30 -4 4 -10 389.36 14.90 4 4 10 389.26 13.70 4 4 10 394.16 13.90 4 4 10 369.76 15.90 -4 4 -10 387.76 15.20 -4 0 11 -3.30 2.50 4 0 -11 3.50 3.20 -4 0 11 3.50 2.40 4 0 -11 -2.20 2.00 -4 0 11 1.90 2.50 2 0 -11 3.90 2.80 -2 0 11 -1.40 2.60 -2 0 11 -2.70 2.10 2 0 -11 0.20 1.90 -2 0 11 1.00 2.50 0 0 11 -1.90 2.10 0 0 -11 0.10 2.60 0 0 11 4.00 2.70 0 0 -11 2.40 2.20 0 0 11 4.10 2.40 0 0 -11 11.00 3.00 -2 0 -11 0.90 2.00 -2 0 -11 -0.90 2.60 2 0 11 1.30 3.00 2 0 11 1.50 2.50 -2 0 -11 0.00 2.60 -4 0 -11 -2.40 2.50 4 0 11 0.10 2.40 -4 0 -11 -3.30 2.20 4 0 11 1.20 2.50 -4 0 -11 2.40 2.90 3 -1 -11 126.29 8.90 -3 -1 11 138.39 8.00 -3 -1 11 131.59 7.90 -3 -1 11 137.59 8.00 3 -1 -11 133.69 7.70 -3 1 11 144.09 7.80 3 1 -11 139.49 7.90 3 1 -11 131.99 9.00 -3 1 11 139.19 8.10 -3 1 11 128.79 7.80 -1 -1 11 213.28 10.10 1 -1 -11 222.38 10.20 -1 -1 11 211.28 10.10 -1 -1 11 204.48 10.10 1 -1 -11 205.98 11.00 1 -1 -11 209.78 9.50 1 1 -11 204.38 10.90 1 1 -11 210.48 9.90 -1 1 11 209.78 9.80 1 1 -11 211.78 10.10 -1 1 11 207.28 10.00 -1 1 11 225.78 10.60 1 -1 11 151.28 8.80 1 -1 11 161.98 8.70 -1 -1 -11 174.28 8.30 -1 -1 -11 155.58 9.20 -1 -1 -11 155.68 8.50 -1 1 -11 157.98 8.70 1 1 11 162.58 8.50 -1 1 -11 153.48 8.90 1 1 11 163.88 8.50 1 1 11 160.98 9.30 -1 1 -11 155.58 8.30 -3 -1 -11 127.29 7.90 3 -1 11 128.49 7.80 -3 -1 -11 124.19 7.40 3 -1 11 126.49 8.40 -3 -1 -11 128.99 8.10 -3 1 -11 128.39 7.90 3 1 11 128.29 8.50 3 1 11 123.49 7.50 -3 1 -11 130.49 7.80 -3 1 -11 131.69 7.80 2 -2 -11 15.50 4.30 2 -2 -11 17.40 3.40 -2 -2 11 12.40 3.40 -2 -2 11 13.00 3.40 -2 -2 11 17.40 3.80 -2 2 11 14.10 3.60 2 2 -11 9.50 3.70 -2 2 11 12.30 3.30 -2 2 11 16.70 3.60 2 2 -11 14.50 3.40 0 -2 -11 -1.20 2.00 0 -2 11 2.10 2.80 0 -2 -11 2.20 2.40 0 -2 11 1.90 2.90 0 -2 -11 0.00 2.80 0 -2 11 1.90 2.50 0 2 11 6.90 2.90 0 2 11 0.40 2.70 0 2 -11 3.50 2.40 0 2 -11 1.60 2.60 0 2 11 1.40 2.40 0 2 -11 3.30 2.50 2 -2 11 1.40 2.40 -2 -2 -11 -0.30 2.70 2 -2 11 -1.60 2.50 -2 -2 -11 1.10 2.30 -2 -2 -11 -0.20 2.20 -2 2 -11 2.00 3.30 2 2 11 0.90 2.50 -2 2 -11 1.80 2.30 -2 2 -11 -1.90 2.00 2 2 11 3.10 2.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 94060 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 0.250000 0.750000 0.500000 0.01631(15) Uani 1 2 d S . P . . O1 O 0.29753(18) 0.8372(3) 0.7182(2) 0.0333(5) Uani 1 1 d . . . . . C1 C 0.4991(2) 0.6749(4) 0.5098(4) 0.0340(6) Uani 1 1 d . . . . . H1 H 0.501492 0.797632 0.516916 0.041 Uiso 1 1 calc R U . . . N1 N 0.40164(17) 0.5947(3) 0.4975(2) 0.0230(4) Uani 1 1 d . . . . . O2 O 0.32895(16) 1.0321(2) 0.9029(2) 0.0271(4) Uani 1 1 d . . . . . C2 C 0.4035(2) 0.4193(4) 0.4878(4) 0.0338(6) Uani 1 1 d . . . . . H2 H 0.337414 0.358148 0.479060 0.041 Uiso 1 1 calc R U . . . C3 C 0.3194(2) 0.9851(4) 0.7656(3) 0.0298(6) Uani 1 1 d . . . . . H3 H 0.330108 1.072109 0.691114 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 0.0209(2) 0.0126(2) 0.0154(2) -0.00014(14) -0.00250(15) 0.00187(15) O1 0.0547(13) 0.0232(9) 0.0218(9) -0.0030(7) -0.0081(8) -0.0039(9) C1 0.0241(12) 0.0167(11) 0.0613(19) -0.0041(11) -0.0017(12) 0.0018(10) N1 0.0212(9) 0.0182(9) 0.0295(11) -0.0019(8) -0.0028(8) 0.0032(7) O2 0.0344(10) 0.0229(9) 0.0238(9) -0.0059(7) -0.0044(7) 0.0041(7) C2 0.0205(11) 0.0204(12) 0.0604(19) -0.0044(12) -0.0039(11) 0.0004(9) C3 0.0470(15) 0.0213(11) 0.0211(11) -0.0013(9) -0.0004(10) 0.0004(11) 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 O1 Co1 O1 180.0 7_566 . ? O1 Co1 O2 90.61(7) 7_566 6_575 ? O1 Co1 O2 89.39(7) . 6_575 ? O1 Co1 O2 89.39(7) 7_566 4_546 ? O1 Co1 O2 90.61(7) . 4_546 ? O2 Co1 O2 180.0 6_575 4_546 ? O1 Co1 N1 92.80(8) 7_566 . ? O1 Co1 N1 87.20(8) . . ? O2 Co1 N1 91.61(8) 6_575 . ? O2 Co1 N1 88.39(8) 4_546 . ? O1 Co1 N1 87.20(8) 7_566 7_566 ? O1 Co1 N1 92.80(8) . 7_566 ? O2 Co1 N1 88.39(8) 6_575 7_566 ? O2 Co1 N1 91.61(8) 4_546 7_566 ? N1 Co1 N1 180.0 . 7_566 ? C3 O1 Co1 130.92(18) . . ? N1 C1 C2 121.9(2) . 5_666 ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 5_666 . ? C2 N1 C1 116.2(2) . . ? C2 N1 Co1 123.45(18) . . ? C1 N1 Co1 120.30(17) . . ? C3 O2 Co1 124.76(18) . 4_556 ? N1 C2 C1 121.9(3) . 5_666 ? N1 C2 H2 119.1 . . ? C1 C2 H2 119.1 5_666 . ? O1 C3 O2 127.0(3) . . ? O1 C3 H3 116.5 . . ? O2 C3 H3 116.5 . . ? 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 O1 2.0740(18) 7_566 ? Co1 O1 2.0740(18) . ? Co1 O2 2.0853(18) 6_575 ? Co1 O2 2.0853(18) 4_546 ? Co1 N1 2.186(2) . ? Co1 N1 2.186(2) 7_566 ? O1 C3 1.219(3) . ? C1 N1 1.334(3) . ? C1 C2 1.382(4) 5_666 ? C1 H1 0.9300 . ? N1 C2 1.328(3) . ? O2 C3 1.243(3) . ? C2 H2 0.9300 . ? C3 H3 0.9300 . ?