#------------------------------------------------------------------------------ #$Date: 2022-03-03 21:15:10 +0000 (Thu, 03 Mar 2022) $ #$Revision: 273267 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519360.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_4519360 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 H10 Co N2 O5' _chemical_formula_weight 273.11 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _cell_angle_alpha 90 _cell_angle_beta 103.3180(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1468(2) _cell_length_b 17.7533(6) _cell_length_c 8.5534(2) _cell_measurement_reflns_used 5679 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.26 _cell_measurement_theta_min 2.93 _cell_volume 1056.06(5) _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 0.991 _diffrn_measured_fraction_theta_max 0.984 _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 0.0314 _diffrn_reflns_av_unetI/netI 0.0297 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 10816 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.302 _diffrn_reflns_theta_min 2.703 _exptl_absorpt_coefficient_mu 1.632 _exptl_absorpt_correction_type none _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.718 _exptl_crystal_description block _exptl_crystal_F_000 556 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.021 _refine_diff_density_max 0.516 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 151 _refine_ls_number_reflns 2586 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0281 _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^)+(0.0260P)^2^+0.6962P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0629 _refine_ls_wR_factor_ref 0.0693 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2162 _reflns_number_total 2586 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c05216_si_002.cif _cod_data_source_block 01 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4519360 _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 02crystal_0m_a.res in P2(1)/c 02crystal_0m_a.res created by SHELXL-2017/1 at 18:16:09 on 17-Jul-2019 REM Old TITL 02crystal_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.072, Rweak 0.002, Alpha 0.039, Orientation as input REM Formula found by SHELXT: C8 Co N3 O4 CELL 0.71073 7.1468 17.7533 8.5534 90.000 103.318 90.000 ZERR 12.000 0.0002 0.0006 0.0002 0.000 0.001 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H CO N O UNIT 32 40 4 8 20 ACTA TEMP 23.000 L.S. 10 BOND $H HTAB LIST 6 FMAP 2 PLAN 20 WGHT 0.026000 0.696200 FVAR 0.50901 CO1 3 0.686321 0.669756 0.719805 11.00000 0.01599 0.01404 = 0.01575 0.00120 0.00559 0.00011 C1 1 0.689062 0.500510 0.780767 11.00000 0.02200 0.01609 = 0.03052 -0.00038 0.00790 -0.00120 O1 5 0.681945 0.554883 0.684684 11.00000 0.03918 0.01658 = 0.02385 -0.00032 0.00666 -0.00271 N1 4 0.382790 0.667548 0.719395 11.00000 0.01567 0.02212 = 0.02324 0.00250 0.00626 0.00061 O2 5 0.731892 0.505578 0.929364 11.00000 0.07492 0.02034 = 0.02559 0.00393 0.00536 -0.00533 H2 2 0.725257 0.671643 1.032426 11.00000 0.04845 C2 1 0.632347 0.423706 0.706647 11.00000 0.03708 0.01565 = 0.04318 -0.00551 0.01430 -0.00383 AFIX 23 H2A 2 0.708680 0.384912 0.771591 11.00000 -1.20000 H2AB 2 0.657042 0.421668 0.599867 11.00000 -1.20000 AFIX 0 N2 4 -0.008359 0.669549 0.716673 11.00000 0.01693 0.02126 = 0.02679 0.00355 0.00746 0.00191 O3 5 0.379715 0.303310 0.521187 11.00000 0.03291 0.01880 = 0.01549 -0.00127 0.00779 -0.00239 C3 1 0.419599 0.409633 0.696815 11.00000 0.03316 0.01569 = 0.02438 -0.00185 0.01126 -0.00213 AFIX 23 H3A 2 0.390375 0.421810 0.799160 11.00000 -1.20000 H3AB 2 0.343001 0.442199 0.615639 11.00000 -1.20000 AFIX 0 O4 5 0.320730 0.287656 0.761466 11.00000 0.03580 0.01484 = 0.01903 0.00081 0.01318 -0.00078 C4 1 0.367788 0.328368 0.655219 11.00000 0.01489 0.01610 = 0.01730 -0.00013 0.00286 0.00018 O5 5 0.770029 0.649635 0.966026 11.00000 0.03016 0.01788 = 0.01871 -0.00140 0.00832 0.00063 AFIX 148 H5A 2 0.768348 0.604288 0.982780 11.00000 -1.50000 AFIX 0 C5 1 0.306775 0.620279 0.808782 11.00000 0.02050 0.02471 = 0.02771 0.00882 0.00788 0.00386 AFIX 43 H5 2 0.386294 0.585708 0.874015 11.00000 -1.20000 AFIX 0 C6 1 0.112723 0.621221 0.807205 11.00000 0.02113 0.02464 = 0.02779 0.00867 0.01013 0.00045 AFIX 43 H6 2 0.065447 0.587138 0.871181 11.00000 -1.20000 AFIX 0 C8 1 0.261007 0.715194 0.626945 11.00000 0.02181 0.02639 = 0.03071 0.01258 0.00968 0.00252 AFIX 43 H8 2 0.307968 0.748724 0.561682 11.00000 -1.20000 AFIX 0 C7 1 0.068224 0.716189 0.625304 11.00000 0.02113 0.02779 = 0.03445 0.01406 0.00728 0.00529 AFIX 43 H7 2 -0.011391 0.750277 0.558739 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM 02crystal_0m_a.res in P2(1)/c REM R1 = 0.0281 for 2162 Fo > 4sig(Fo) and 0.0389 for all 2586 data REM 151 parameters refined using 0 restraints END WGHT 0.0260 0.6961 REM Instructions for potential hydrogen bonds EQIV $5 -x+1, y+1/2, -z+3/2 HTAB O5 O3_$5 EQIV $6 -x+1, -y+1, -z+2 HTAB O5 O4_$6 EQIV $2 -x+1, -y+1, -z+1 HTAB C3 O1_$2 HTAB O5 O2 HTAB C5 O2_$6 HTAB C6 O2_$6 HTAB C8 O3_$2 EQIV $7 x-1, -y+3/2, z-1/2 HTAB C7 O5_$7 REM Highest difference peak 0.516, deepest hole -0.424, 1-sigma level 0.075 Q1 1 0.0022 0.4824 0.5198 11.00000 0.05 0.52 Q2 1 0.0000 0.5000 0.5000 10.50000 0.05 0.51 Q3 1 0.4989 0.6628 0.7170 11.00000 0.05 0.35 Q4 1 -0.1208 0.6735 0.7217 11.00000 0.05 0.32 Q5 1 0.3872 0.3730 0.6683 11.00000 0.05 0.30 Q6 1 0.1553 0.7078 0.5996 11.00000 0.05 0.29 Q7 1 0.6624 0.4615 0.7445 11.00000 0.05 0.28 Q8 1 0.4765 0.4019 0.7657 11.00000 0.05 0.28 Q9 1 0.0250 0.6782 0.6378 11.00000 0.05 0.28 Q10 1 0.2118 0.6135 0.7942 11.00000 0.05 0.28 Q11 1 0.6574 0.5159 0.8808 11.00000 0.05 0.24 Q12 1 -0.0948 0.6096 0.5806 11.00000 0.05 0.23 Q13 1 0.2231 0.6446 0.8336 11.00000 0.05 0.23 Q14 1 0.5361 0.4001 0.7174 11.00000 0.05 0.23 Q15 1 0.3923 0.3066 0.7372 11.00000 0.05 0.23 Q16 1 0.8331 0.4412 0.6206 11.00000 0.05 0.22 Q17 1 0.1073 0.4693 0.4774 11.00000 0.05 0.22 Q18 1 0.6516 0.4081 0.7894 11.00000 0.05 0.22 Q19 1 0.7988 0.4938 0.8852 11.00000 0.05 0.22 Q20 1 0.0962 0.4927 0.6457 11.00000 0.05 0.21 ; _shelx_res_checksum 97776 _shelx_hkl_file ; 1 0 0 3279.37 62.49 -2 0 0 5103.29 97.39 2 0 0 5118.39 97.29 2 0 0 4936.31 97.19 -2 0 0 4956.60 97.09 3 0 0 9553.14 185.88 -3 0 0 9519.95 185.78 3 0 0 9999.00 186.58 -3 0 0 9923.91 186.08 4 0 0 99.79 8.20 -4 0 0 95.99 6.80 4 0 0 102.69 7.30 5 0 0 704.03 23.80 5 0 0 721.53 25.10 -5 0 0 722.73 24.10 -6 0 0 296.57 15.50 6 0 0 306.17 16.10 6 0 0 281.97 15.10 7 0 0 23.00 5.20 7 0 0 15.20 4.10 -7 0 0 20.30 4.90 9 0 0 30.60 7.50 1 -1 0 2977.90 56.09 -1 -1 0 2852.31 57.19 -1 1 0 2886.51 55.99 1 1 0 2888.91 55.69 -2 -1 0 2935.91 58.69 2 -1 0 2969.50 59.09 2 -1 0 2896.81 58.89 -2 -1 0 2953.10 58.69 -2 1 0 2811.02 58.89 -2 1 0 2977.00 59.09 2 1 0 2926.41 58.69 2 1 0 2933.81 58.79 -3 -1 0 314.87 11.70 -3 -1 0 317.37 11.60 3 -1 0 319.27 11.80 3 -1 0 333.07 12.20 -3 1 0 316.57 11.80 3 1 0 317.87 11.70 3 1 0 319.17 11.90 -3 1 0 311.67 11.90 -4 -1 0 659.93 23.40 -4 -1 0 593.54 19.50 4 -1 0 572.24 19.60 4 -1 0 570.74 19.30 -4 1 0 606.94 19.90 -4 1 0 591.44 19.50 4 1 0 617.84 20.00 4 1 0 598.24 19.50 5 -1 0 225.68 18.00 5 -1 0 214.38 11.90 -5 -1 0 237.28 13.00 5 1 0 226.98 12.00 -5 1 0 222.58 14.40 5 1 0 227.48 12.30 -5 1 0 233.18 12.30 6 -1 0 67.19 7.60 -6 -1 0 66.99 7.20 6 -1 0 61.59 7.40 6 1 0 60.39 7.30 6 1 0 59.49 7.00 -6 1 0 73.89 7.40 7 -1 0 339.57 17.90 -7 -1 0 340.77 18.00 7 -1 0 331.67 18.20 7 1 0 328.87 18.40 7 1 0 347.87 18.20 -7 1 0 332.77 18.00 -8 -1 0 -0.40 3.90 8 -1 0 6.20 3.80 -8 1 0 -6.60 3.00 8 1 0 6.70 3.20 9 -1 0 61.49 10.60 9 1 0 70.09 11.40 1 -2 0 1.60 0.90 1 -2 0 1.70 0.90 -1 -2 0 1.40 0.80 -1 2 0 1.20 0.80 -1 2 0 1.80 0.90 1 2 0 1.90 0.80 -2 -2 0 2.00 1.00 -2 -2 0 1.70 0.90 2 -2 0 4.00 1.30 2 -2 0 5.10 1.60 -2 2 0 2.00 1.10 2 2 0 6.00 1.90 -2 2 0 3.30 1.30 2 2 0 3.30 1.30 3 -2 0 644.14 19.10 -3 -2 0 662.03 18.60 -3 -2 0 654.13 18.60 -3 2 0 640.34 19.00 3 2 0 632.54 18.70 -3 2 0 650.93 19.00 3 2 0 626.14 18.50 4 -2 0 17.30 3.80 -4 -2 0 11.50 2.40 -4 -2 0 13.20 3.20 4 -2 0 12.70 2.80 4 2 0 17.00 3.40 4 2 0 16.00 3.60 -4 2 0 8.90 2.70 -4 2 0 11.30 2.40 5 -2 0 20.90 4.50 5 -2 0 15.90 3.40 -5 -2 0 22.60 4.50 -5 2 0 16.80 3.60 5 2 0 10.70 2.60 5 2 0 22.40 4.80 -5 2 0 25.20 4.90 -6 -2 0 30.60 5.40 6 -2 0 44.00 6.30 6 -2 0 41.10 7.00 -6 2 0 26.90 4.70 6 2 0 41.60 6.00 6 2 0 30.90 5.40 7 -2 0 -1.90 1.90 7 -2 0 -2.70 3.90 -7 -2 0 6.00 2.90 -7 2 0 -0.20 1.90 7 2 0 2.70 2.80 -8 -2 0 -0.40 3.30 8 -2 0 3.40 3.20 8 2 0 3.70 3.40 -8 2 0 -2.50 2.80 9 -2 0 0.30 4.30 9 2 0 6.10 4.60 0 -3 0 7.50 1.40 0 -3 0 2.70 0.90 0 3 0 4.50 1.20 0 3 0 4.60 1.30 -1 -3 0 16.00 2.30 1 -3 0 19.60 2.20 1 -3 0 17.90 2.20 1 3 0 19.10 2.10 1 3 0 18.00 2.00 -1 3 0 15.60 2.10 -1 3 0 29.30 3.40 2 -3 0 123.19 6.20 2 -3 0 114.59 6.00 -2 -3 0 111.69 5.60 -2 -3 0 115.49 5.70 2 3 0 105.89 5.60 2 3 0 111.59 5.60 -2 3 0 108.39 5.90 3 -3 0 72.59 5.50 3 -3 0 66.59 5.30 -3 -3 0 68.39 5.10 -3 -3 0 71.89 5.10 -3 3 0 72.49 5.40 3 3 0 72.39 5.40 3 3 0 63.29 5.10 -3 3 0 69.69 5.40 4 -3 0 49.20 5.20 -4 -3 0 51.59 5.00 4 -3 0 40.70 4.50 -4 -3 0 43.40 4.70 4 3 0 47.60 5.10 -4 3 0 46.30 5.00 -4 3 0 51.49 5.30 5 -3 0 209.28 12.00 5 -3 0 195.88 11.50 -5 -3 0 192.38 11.10 -5 3 0 207.48 11.80 -5 3 0 185.78 11.30 5 3 0 197.18 11.40 6 -3 0 2.40 2.30 -6 -3 0 2.50 2.10 6 -3 0 -2.20 2.00 6 3 0 0.60 2.10 -6 3 0 0.70 1.60 7 -3 0 0.30 1.70 7 -3 0 2.30 2.60 -7 -3 0 -1.20 2.60 -7 3 0 4.90 2.80 7 3 0 2.00 2.70 7 3 0 2.40 3.40 -8 -3 0 -0.80 3.20 8 -3 0 -1.30 3.10 -8 3 0 -1.20 3.50 8 3 0 1.20 3.60 9 -3 0 1.60 4.80 9 3 0 2.40 4.20 0 -4 0 784.92 18.50 0 -4 0 747.73 18.30 0 4 0 772.72 18.40 0 4 0 758.92 18.40 1 -4 0 60.69 4.10 -1 -4 0 54.49 3.50 1 -4 0 53.99 3.80 1 4 0 61.09 3.90 -1 4 0 58.09 3.90 -1 4 0 56.59 3.90 1 4 0 60.49 3.70 -2 -4 0 1.80 1.20 2 -4 0 0.20 0.80 2 -4 0 -0.10 0.80 2 4 0 -0.20 0.80 2 4 0 0.70 0.90 -2 4 0 0.60 1.10 -2 4 0 1.10 1.20 3 -4 0 21.80 3.10 3 -4 0 21.30 3.70 -3 -4 0 25.50 3.20 -3 -4 0 25.40 3.30 3 4 0 29.20 3.50 -3 4 0 25.00 3.40 -3 4 0 22.60 3.30 3 4 0 15.50 2.70 -4 -4 0 66.39 5.60 4 -4 0 67.39 6.00 -4 -4 0 75.09 6.00 4 -4 0 82.99 6.70 4 4 0 75.29 6.30 -4 4 0 63.09 5.90 4 4 0 69.59 6.20 5 -4 0 1.90 1.70 -5 -4 0 0.30 1.50 5 -4 0 1.30 1.90 -5 4 0 1.30 1.60 5 4 0 -0.40 1.30 5 4 0 3.40 2.10 -5 4 0 1.00 1.60 6 -4 0 22.40 4.40 -6 -4 0 35.20 5.00 6 -4 0 33.10 5.90 6 4 0 27.40 5.30 6 4 0 30.80 6.10 -6 4 0 24.70 5.20 -7 -4 0 3.10 3.60 7 -4 0 3.10 2.40 7 4 0 0.50 2.70 -7 4 0 3.00 3.00 7 4 0 -0.80 2.40 8 -4 0 -1.80 2.90 8 4 0 0.00 3.40 -8 4 0 1.10 3.40 9 -4 0 27.20 7.10 9 4 0 24.80 6.90 0 -5 0 0.00 0.80 0 -5 0 -1.20 0.80 0 5 0 0.80 1.20 0 5 0 1.20 1.20 1 -5 0 942.31 22.40 1 -5 0 898.61 22.10 -1 -5 0 838.42 21.20 -1 -5 0 846.42 23.50 1 5 0 900.91 21.80 -1 5 0 896.51 22.20 -1 5 0 914.21 22.30 1 5 0 903.21 21.60 -2 -5 0 101.99 6.00 -2 -5 0 94.29 5.60 2 5 0 96.09 5.70 2 5 0 99.79 5.70 -2 5 0 104.59 6.20 -2 5 0 104.59 6.30 3 -5 0 261.97 11.50 -3 -5 0 250.67 10.60 -3 -5 0 244.28 10.40 -3 5 0 246.58 11.10 3 5 0 247.28 10.80 3 5 0 251.27 10.80 -3 5 0 239.98 11.10 4 -5 0 306.87 13.80 -4 -5 0 306.87 13.00 -4 -5 0 272.07 12.40 4 -5 0 298.27 13.60 4 5 0 297.17 12.90 -4 5 0 279.27 13.10 -4 5 0 292.17 13.60 -5 -5 0 -1.20 1.00 5 -5 0 -0.50 1.50 5 -5 0 -0.50 1.50 5 5 0 0.10 1.60 -5 5 0 -0.40 1.80 5 5 0 1.10 2.60 -5 5 0 4.30 2.70 6 -5 0 2.60 2.90 -6 -5 0 10.00 2.70 6 -5 0 8.20 3.60 6 5 0 10.50 3.30 -6 5 0 4.00 2.60 6 5 0 3.20 2.40 -7 -5 0 103.99 9.70 7 -5 0 91.99 14.80 7 -5 0 96.49 10.10 -7 5 0 97.69 10.10 7 5 0 91.79 11.60 7 5 0 103.79 9.90 8 -5 0 8.70 5.60 -8 5 0 1.10 4.10 8 5 0 2.70 3.60 9 -5 0 19.00 6.10 9 5 0 6.20 5.00 0 -6 0 4418.46 89.39 0 -6 0 4644.24 89.69 0 6 0 4476.05 89.79 0 6 0 4574.54 89.89 1 -6 0 142.79 7.10 -1 -6 0 131.09 6.50 -1 -6 0 134.29 6.60 -1 6 0 145.79 7.20 -1 6 0 130.49 7.00 1 6 0 138.59 6.70 1 6 0 140.39 6.90 -2 -6 0 1355.96 32.20 -2 -6 0 1359.66 35.40 2 -6 0 1399.16 33.60 -2 6 0 1358.86 33.50 2 6 0 1376.26 32.70 2 6 0 1408.86 32.70 -2 6 0 1366.86 33.20 -3 -6 0 1662.33 49.40 3 -6 0 1657.23 41.40 3 -6 0 1678.63 41.50 -3 -6 0 1766.12 40.50 -3 6 0 1765.02 42.00 3 6 0 1717.73 40.70 -3 6 0 1706.53 41.50 3 6 0 1745.73 40.90 4 -6 0 51.69 5.60 -4 -6 0 56.69 5.50 4 -6 0 47.10 5.50 4 6 0 44.30 4.90 4 6 0 52.99 5.60 -4 6 0 56.49 5.90 -4 6 0 46.40 5.40 5 -6 0 209.78 12.80 5 -6 0 233.48 13.10 -5 -6 0 233.78 12.30 5 6 0 222.68 12.80 5 6 0 235.88 13.00 -5 6 0 239.48 13.50 -5 6 0 223.18 12.80 -6 -6 0 309.17 15.70 6 -6 0 302.97 16.70 6 -6 0 327.07 17.30 6 6 0 334.47 16.90 -6 6 0 304.37 16.70 6 6 0 306.87 16.00 7 -6 0 21.90 5.50 -7 -6 0 21.70 5.40 7 6 0 10.20 4.10 -7 6 0 13.80 4.10 7 6 0 30.30 6.20 8 6 0 34.20 7.30 0 -7 0 0.10 1.10 0 -7 0 -0.20 0.90 0 7 0 -0.40 0.80 0 7 0 0.80 1.20 -1 -7 0 3955.80 81.29 1 -7 0 3960.30 82.19 1 -7 0 4245.38 82.59 -1 -7 0 4036.40 81.39 -1 7 0 4089.79 82.69 -1 7 0 4135.89 82.59 1 7 0 3866.71 81.59 1 7 0 4007.60 81.49 -2 -7 0 1046.00 30.50 -2 -7 0 1042.40 26.80 2 -7 0 1082.49 28.30 2 -7 0 1049.49 27.90 -2 7 0 1050.99 28.00 2 7 0 1032.90 26.90 2 7 0 1063.49 27.30 -2 7 0 1069.99 28.50 -3 -7 0 216.28 10.20 3 -7 0 209.98 10.90 3 -7 0 202.38 10.70 -3 7 0 226.48 11.10 -3 7 0 229.58 11.40 3 7 0 226.58 10.50 3 7 0 192.78 10.00 4 -7 0 1551.14 42.40 -4 -7 0 1710.13 41.60 -4 7 0 1602.44 42.70 4 7 0 1646.94 42.10 -4 7 0 1728.83 43.80 4 7 0 1654.93 42.00 -5 -7 0 211.48 11.90 5 -7 0 208.18 13.70 5 -7 0 228.38 13.50 -5 7 0 212.48 13.10 -5 7 0 233.08 13.70 5 7 0 203.88 11.90 5 7 0 197.98 12.10 6 -7 0 199.78 13.40 -6 -7 0 224.48 13.10 6 -7 0 193.08 13.20 6 7 0 196.78 13.10 -6 7 0 217.58 14.20 6 7 0 202.88 12.80 -7 -7 0 190.78 13.60 7 -7 0 282.27 17.30 -7 7 0 265.57 16.80 7 7 0 250.77 15.80 7 7 0 245.28 15.70 8 -7 0 13.60 8.40 0 -8 0 1486.05 34.60 0 -8 0 1355.86 34.10 0 8 0 1429.66 34.80 0 8 0 1399.36 34.50 -1 -8 0 737.43 20.60 1 -8 0 689.33 20.90 -1 -8 0 716.03 20.50 1 -8 0 710.83 21.00 1 8 0 732.33 20.60 -1 8 0 689.43 21.10 -1 8 0 673.53 20.80 1 8 0 712.33 20.90 -2 -8 0 0.50 1.20 2 -8 0 1.10 1.30 -2 -8 0 2.10 1.50 2 -8 0 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255.67 10.40 1 -3 -9 38.10 5.40 1 -3 -9 27.00 5.10 1 3 -9 32.60 3.90 1 3 -9 28.20 4.40 0 -3 -9 471.05 20.40 0 -3 -9 478.35 20.70 0 3 9 487.45 17.90 0 3 -9 469.45 18.30 0 3 -9 488.35 18.70 -1 -3 -9 9.70 5.60 -1 -3 -9 16.60 4.90 -1 3 -9 17.80 4.10 -1 3 -9 12.00 3.40 -2 -3 -9 17.20 5.20 -2 3 -9 22.40 5.70 -3 -3 -9 117.69 12.70 -3 3 -9 109.29 11.20 7 4 -9 159.48 8.40 6 -4 -9 148.69 11.40 5 -4 -9 77.09 7.70 5 -4 -9 71.29 7.40 4 -4 -9 420.36 18.20 4 -4 -9 410.36 17.80 3 -4 -9 191.78 11.60 3 -4 -9 151.28 11.00 2 -4 -9 132.89 9.70 2 -4 -9 117.19 8.90 2 4 -9 121.09 6.30 2 4 -9 132.09 6.70 1 -4 -9 305.47 15.30 1 -4 -9 306.87 15.80 1 4 -9 297.97 12.30 1 4 -9 290.77 12.10 0 -4 -9 29.50 5.90 0 -4 -9 33.90 9.10 0 4 -9 30.80 5.10 0 4 9 15.20 5.70 0 4 -9 30.10 4.70 -1 4 -9 30.00 6.10 -1 4 -9 23.60 4.90 -2 -4 -9 31.50 6.50 -2 4 -9 27.40 6.00 -3 -4 -9 4.00 4.00 -3 4 -9 -2.10 2.50 6 -5 -9 -0.40 2.40 5 -5 -9 27.00 5.50 5 -5 -9 28.90 5.40 4 -5 -9 52.19 6.90 4 -5 -9 52.89 6.60 3 -5 -9 70.79 7.70 2 -5 -9 95.39 8.60 2 -5 -9 131.39 10.00 2 5 -9 119.99 6.10 2 5 -9 121.89 5.90 1 -5 -9 99.89 8.90 1 -5 -9 92.19 8.60 1 5 -9 109.79 7.00 1 5 -9 97.79 6.50 -1 5 9 88.49 7.40 0 -5 -9 135.59 11.10 0 -5 -9 115.29 10.10 0 5 9 127.19 10.70 0 5 -9 114.79 8.20 -1 5 -9 119.29 9.40 -1 5 -9 102.19 9.00 -2 -5 -9 1.10 2.90 -2 5 -9 2.40 2.90 -3 -5 -9 15.50 6.30 -3 5 -9 24.60 5.90 6 -6 -9 10.60 4.30 5 -6 -9 34.20 6.60 4 -6 -9 -0.60 2.30 4 -6 -9 -3.20 2.20 3 -6 -9 9.50 3.50 3 -6 -9 10.60 4.00 2 -6 -9 4.50 2.90 2 -6 -9 2.40 2.70 -2 6 9 2.50 3.60 2 6 -9 5.50 1.40 1 -6 -9 10.70 4.10 1 -6 -9 11.10 3.70 1 6 -9 11.10 2.60 1 6 -9 12.50 2.60 -1 6 9 19.00 7.10 0 -6 -9 11.70 4.20 0 6 -9 13.90 3.40 0 6 -9 13.80 3.30 -1 -6 -9 26.00 5.80 -1 6 -9 40.60 6.70 -1 6 -9 34.80 5.80 -2 -6 -9 7.30 3.70 -2 6 -9 6.40 3.80 -3 -6 -9 -3.80 5.50 -3 6 -9 5.00 3.70 6 -7 -9 10.40 4.20 4 -7 -9 1.30 3.40 4 -7 -9 3.40 2.80 3 -7 -9 46.60 6.60 3 -7 -9 58.69 7.50 2 -7 -9 15.50 4.60 2 -7 -9 13.60 4.10 -2 7 9 16.20 5.50 1 -7 -9 86.99 9.20 1 -7 -9 87.69 9.30 1 7 -9 82.59 5.90 1 7 -9 95.69 6.20 0 -7 -9 47.50 7.90 0 7 -9 52.29 5.70 0 7 -9 42.80 5.40 -1 -7 -9 17.10 5.00 -1 7 -9 20.60 4.30 -1 7 -9 14.20 3.50 -2 -7 -9 31.20 6.90 -2 7 -9 41.80 6.90 -3 -7 -9 13.80 8.90 -3 7 -9 14.20 5.20 6 -8 -9 66.19 9.00 5 -8 -9 -1.00 2.70 4 -8 -9 218.78 14.90 3 -8 -9 124.19 10.90 2 -8 -9 86.59 9.20 1 -8 -9 176.28 13.20 1 8 -9 173.68 8.70 1 8 -9 188.48 8.90 0 -8 -9 5.30 3.30 0 8 -9 4.40 2.50 0 8 -9 6.90 3.00 -1 -8 -9 90.39 10.30 -1 8 -9 92.49 8.30 -1 8 -9 102.49 13.40 -2 8 -9 13.00 4.30 -3 -8 -9 12.50 6.10 6 -9 -9 116.89 15.00 5 -9 -9 225.28 15.70 4 -9 -9 0.90 2.80 3 -9 -9 374.06 20.10 2 -9 -9 139.99 12.10 1 -9 -9 18.80 5.50 1 9 -9 24.20 3.60 1 9 -9 21.30 3.40 0 -9 -9 203.28 15.10 0 9 -9 226.48 11.80 0 9 -9 216.38 11.40 -1 -9 -9 23.20 6.30 -1 9 -9 31.50 5.70 -2 9 -9 14.00 4.60 5 -10 -9 17.20 5.30 4 -10 -9 213.98 24.00 3 -10 -9 68.09 8.90 2 -10 -9 37.50 7.60 1 -10 -9 114.79 11.60 1 10 -9 114.09 7.00 1 10 -9 109.09 6.80 0 -10 -9 -2.50 2.30 0 10 -9 0.50 2.10 -1 -10 -9 124.89 12.70 -1 10 -9 99.39 8.80 -2 -10 -9 11.40 5.00 -2 10 -9 23.00 6.10 5 -11 -9 38.50 7.60 4 -11 -9 -3.40 2.30 3 -11 -9 81.19 10.10 2 -11 -9 28.10 6.50 1 -11 -9 -2.90 2.50 1 11 -9 3.20 1.90 1 11 -9 4.80 2.10 0 -11 -9 100.29 11.50 0 11 -9 96.09 7.70 0 11 -9 93.29 7.60 -1 -11 -9 30.30 6.50 -1 11 -9 43.20 6.00 -2 -11 -9 14.90 9.10 4 -12 -9 16.50 5.80 3 -12 -9 -7.30 5.00 2 -12 -9 0.60 3.50 1 -12 -9 11.40 4.10 1 12 -9 14.00 3.20 1 12 -9 23.40 3.00 0 -12 -9 14.00 5.50 0 12 -9 17.10 4.00 0 12 -9 30.70 5.40 -1 -12 -9 14.50 6.70 -1 12 -9 26.50 7.20 4 -13 -9 43.80 8.90 3 -13 -9 0.70 3.40 2 -13 -9 -1.80 6.00 1 -13 -9 -2.70 3.80 1 13 -9 -0.30 1.70 0 -13 -9 10.50 7.10 0 13 -9 12.60 3.50 3 -14 -9 23.70 6.70 2 -14 -9 17.60 6.10 1 -14 -9 37.40 8.00 1 14 -9 47.10 5.60 1 14 -9 48.50 5.20 6 0 -10 167.68 9.30 6 0 -10 170.68 9.60 5 0 -10 3.30 2.10 5 0 -10 3.10 1.70 4 0 -10 242.28 10.80 4 0 -10 229.08 10.60 3 0 -10 138.79 8.30 3 0 -10 133.39 8.60 2 0 -10 67.59 6.50 2 0 -10 65.89 6.60 1 0 -10 66.39 6.90 0 0 -10 56.99 7.00 0 0 -10 56.79 9.60 -1 0 -10 18.30 4.60 -2 0 -10 40.10 6.90 6 -1 -10 41.00 4.80 6 -1 -10 42.00 5.30 6 1 -10 32.00 4.10 6 1 -10 36.10 4.20 5 -1 -10 147.59 9.00 5 -1 -10 141.29 8.50 5 1 -10 139.59 7.40 5 1 -10 146.79 11.50 4 -1 -10 4.90 2.40 4 -1 -10 2.20 1.70 4 1 -10 -1.50 1.50 4 1 -10 1.60 1.40 3 -1 -10 205.08 10.80 3 -1 -10 184.98 11.20 3 1 -10 210.98 9.90 3 1 -10 212.88 10.30 2 -1 -10 70.09 6.70 2 -1 -10 63.29 6.80 2 1 -10 69.19 6.10 2 1 -10 53.49 6.00 1 -1 -10 10.70 3.60 1 1 -10 11.20 3.60 1 1 -10 13.80 3.50 0 -1 -10 241.78 14.90 0 1 -10 243.78 15.40 0 1 -10 219.68 13.20 -1 -1 -10 6.10 3.20 -1 1 -10 2.60 2.50 -2 -1 -10 23.50 5.80 -2 1 -10 15.90 4.70 6 -2 -10 80.69 9.10 5 -2 -10 41.20 5.40 5 -2 -10 29.10 4.90 4 -2 -10 78.49 7.00 4 -2 -10 71.89 7.90 4 2 -10 67.09 4.70 4 2 -10 73.89 4.80 3 -2 -10 6.90 2.90 3 -2 -10 1.40 2.90 3 2 -10 11.10 2.70 2 -2 -10 32.50 8.80 2 -2 -10 37.90 5.50 2 2 -10 46.50 4.80 2 2 -10 43.10 4.90 1 -2 -10 8.30 3.30 1 -2 -10 7.90 3.40 1 2 -10 10.60 3.30 1 2 -10 3.70 2.60 0 -2 -10 2.00 2.70 0 2 -10 4.70 2.90 0 2 -10 10.70 4.00 -1 -2 -10 30.30 6.40 -1 2 -10 34.70 5.80 -2 -2 -10 17.70 5.70 -2 2 -10 17.10 5.40 5 -3 -10 13.70 3.80 5 -3 -10 6.00 3.50 4 -3 -10 5.10 3.20 4 -3 -10 7.60 5.60 3 -3 -10 7.50 2.90 3 -3 -10 -2.00 3.00 3 3 -10 8.70 1.90 3 3 -10 4.30 2.60 2 -3 -10 0.20 2.70 2 -3 -10 -1.80 1.80 2 3 -10 3.70 1.60 2 3 -10 1.60 1.80 1 -3 -10 -1.10 1.80 1 -3 -10 -2.20 3.00 1 3 -10 0.90 2.00 1 3 -10 1.70 1.90 0 3 -10 21.50 4.50 -1 -3 -10 1.10 2.60 -1 3 -10 2.50 2.40 -2 -3 -10 15.30 5.00 -2 3 -10 10.60 3.90 5 -4 -10 5.80 2.80 4 -4 -10 73.89 7.90 4 -4 -10 54.79 7.10 3 -4 -10 9.80 3.40 3 -4 -10 7.90 3.80 2 -4 -10 16.20 4.40 2 -4 -10 11.30 3.10 2 4 -10 12.00 2.50 2 4 -10 15.50 2.70 1 -4 -10 10.00 3.80 1 4 -10 14.50 3.50 1 4 -10 13.30 3.20 0 4 -10 30.40 5.10 0 4 -10 20.70 5.20 -1 -4 -10 5.90 2.90 -1 4 -10 7.30 3.30 -2 -4 -10 23.50 6.60 -2 4 -10 28.80 8.90 5 -5 -10 103.89 9.40 4 -5 -10 -2.80 2.00 3 -5 -10 154.58 17.10 2 -5 -10 40.80 6.80 2 5 -10 45.10 4.00 2 5 -10 39.60 4.30 1 -5 -10 29.90 6.30 1 5 -10 34.30 4.40 1 5 -10 31.30 4.70 0 -5 -10 137.69 15.20 0 5 -10 129.49 9.60 0 5 -10 125.39 9.10 -1 -5 -10 5.50 4.20 -1 5 -10 15.70 4.30 -2 -5 -10 20.40 5.80 5 -6 -10 3.80 2.90 4 -6 -10 154.68 11.70 3 -6 -10 112.99 11.20 2 -6 -10 32.00 10.40 2 6 -10 33.60 3.40 2 6 -10 27.40 3.30 1 6 -10 70.39 6.80 1 6 -10 73.49 5.70 0 -6 -10 3.00 3.00 0 6 -10 0.70 2.80 0 6 -10 3.20 2.00 -1 6 -10 101.59 9.10 5 -7 -10 92.99 12.60 4 -7 -10 47.90 8.10 3 -7 -10 96.49 9.50 2 -7 -10 47.50 9.10 1 -7 -10 -1.90 2.00 1 7 -10 -6.00 2.70 1 7 -10 2.30 1.70 0 -7 -10 96.29 10.60 0 7 -10 116.19 8.70 0 7 -10 114.89 8.50 -1 7 -10 21.60 5.20 4 -8 -10 48.20 8.40 3 -8 -10 46.50 8.80 2 -8 -10 -4.40 2.00 1 -8 -10 59.69 8.40 1 8 -10 58.89 5.10 1 8 -10 61.69 5.50 0 -8 -10 9.80 4.40 0 8 -10 4.70 2.60 0 8 -10 4.30 2.60 -1 -8 -10 19.80 5.80 4 -9 -10 3.20 2.60 3 -9 -10 5.80 3.90 2 -9 -10 6.10 3.30 1 -9 -10 -0.50 3.00 1 9 -10 -1.10 1.80 1 9 -10 3.50 2.00 0 -9 -10 4.00 3.30 0 9 -10 4.60 3.00 0 9 -10 1.00 2.60 3 -10 -10 -0.90 3.40 2 -10 -10 -4.30 2.40 1 10 -10 2.80 1.80 1 10 -10 -3.20 1.80 0 -10 -10 -0.90 2.70 3 -11 -10 21.50 6.60 2 -11 -10 0.70 2.70 1 -11 -10 1.10 3.00 1 11 -10 0.80 2.00 1 11 -10 -1.40 2.00 4 0 -11 -1.50 1.90 4 0 -11 0.10 1.60 3 0 -11 0.50 2.50 2 0 -11 -1.10 1.90 2 0 -11 -1.00 1.80 1 0 -11 -3.60 1.70 4 -1 -11 8.80 3.30 4 -1 -11 5.40 2.70 4 1 -11 4.00 1.90 3 -1 -11 1.50 2.80 3 -1 -11 0.10 2.00 3 1 -11 4.20 1.90 3 1 -11 4.00 3.10 2 1 -11 14.80 3.50 2 1 -11 12.60 3.30 1 -1 -11 2.90 2.60 1 1 -11 2.60 2.60 4 -2 -11 36.30 8.70 3 -2 -11 104.69 8.40 3 2 -11 89.79 6.20 3 2 -11 91.29 6.20 2 -2 -11 5.00 2.70 2 2 -11 1.20 1.80 2 2 -11 -1.80 2.30 1 -2 -11 0.20 2.70 1 2 -11 5.70 2.90 3 -3 -11 56.89 7.20 3 3 -11 62.19 4.60 2 -3 -11 97.79 9.10 2 3 -11 102.09 9.60 2 3 -11 109.29 7.00 1 3 -11 6.70 3.30 2 -4 -11 14.60 5.10 2 4 -11 9.80 2.60 2 4 -11 4.70 2.30 1 4 -11 84.79 7.90 1 4 -11 87.39 7.40 2 5 -11 21.50 3.30 2 5 -11 20.00 3.30 1 5 -11 -1.40 2.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 17883 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _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 0.68632(4) 0.66976(2) 0.71981(3) 0.01495(9) Uani 1 1 d . . . . . C1 C 0.6891(3) 0.50051(11) 0.7808(2) 0.0226(4) Uani 1 1 d . . . . . O1 O 0.6819(2) 0.55488(8) 0.68468(17) 0.0266(3) Uani 1 1 d . . . . . N1 N 0.3828(2) 0.66755(9) 0.7194(2) 0.0201(3) Uani 1 1 d . . . . . O2 O 0.7319(3) 0.50558(9) 0.92936(18) 0.0413(4) Uani 1 1 d . . . . . H2 H 0.725(4) 0.6716(16) 1.032(4) 0.048(9) Uiso 1 1 d . . . . . C2 C 0.6323(3) 0.42371(12) 0.7066(3) 0.0311(5) Uani 1 1 d . . . . . H2A H 0.708680 0.384912 0.771591 0.037 Uiso 1 1 calc R U . . . H2AB H 0.657042 0.421668 0.599867 0.037 Uiso 1 1 calc R U . . . N2 N -0.0084(2) 0.66955(9) 0.7167(2) 0.0213(4) Uani 1 1 d . . . . . O3 O 0.3797(2) 0.30331(8) 0.52119(15) 0.0220(3) Uani 1 1 d . . . . . C3 C 0.4196(3) 0.40963(11) 0.6968(2) 0.0237(4) Uani 1 1 d . . . . . H3A H 0.390375 0.421810 0.799160 0.028 Uiso 1 1 calc R U . . . H3AB H 0.343001 0.442199 0.615639 0.028 Uiso 1 1 calc R U . . . O4 O 0.3207(2) 0.28766(7) 0.76147(15) 0.0221(3) Uani 1 1 d . . . . . C4 C 0.3678(3) 0.32837(10) 0.6552(2) 0.0162(4) Uani 1 1 d . . . . . O5 O 0.7700(2) 0.64964(9) 0.96603(16) 0.0218(3) Uani 1 1 d . . . . . H5A H 0.768(3) 0.6043(15) 0.9828(6) 0.033 Uiso 1 1 calc R U . . . C5 C 0.3068(3) 0.62028(12) 0.8088(2) 0.0239(4) Uani 1 1 d . . . . . H5 H 0.386294 0.585708 0.874015 0.029 Uiso 1 1 calc R U . . . C6 C 0.1127(3) 0.62122(12) 0.8072(2) 0.0238(4) Uani 1 1 d . . . . . H6 H 0.065447 0.587138 0.871181 0.029 Uiso 1 1 calc R U . . . C8 C 0.2610(3) 0.71519(12) 0.6269(3) 0.0257(5) Uani 1 1 d . . . . . H8 H 0.307968 0.748724 0.561682 0.031 Uiso 1 1 calc R U . . . C7 C 0.0682(3) 0.71619(12) 0.6253(3) 0.0276(5) Uani 1 1 d . . . . . H7 H -0.011391 0.750277 0.558739 0.033 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 0.01599(14) 0.01404(14) 0.01575(13) 0.00120(9) 0.00559(10) 0.00011(9) C1 0.0220(10) 0.0161(10) 0.0305(11) -0.0004(8) 0.0079(8) -0.0012(8) O1 0.0392(9) 0.0166(7) 0.0238(7) -0.0003(6) 0.0067(6) -0.0027(6) N1 0.0157(8) 0.0221(9) 0.0232(8) 0.0025(7) 0.0063(7) 0.0006(6) O2 0.0749(13) 0.0203(8) 0.0256(8) 0.0039(6) 0.0054(8) -0.0053(8) C2 0.0371(13) 0.0156(10) 0.0432(13) -0.0055(9) 0.0143(10) -0.0038(9) N2 0.0169(8) 0.0213(9) 0.0268(9) 0.0035(7) 0.0075(7) 0.0019(7) O3 0.0329(8) 0.0188(7) 0.0155(6) -0.0013(5) 0.0078(6) -0.0024(6) C3 0.0332(12) 0.0157(10) 0.0244(10) -0.0019(8) 0.0113(9) -0.0021(8) O4 0.0358(8) 0.0148(7) 0.0190(7) 0.0008(5) 0.0132(6) -0.0008(6) C4 0.0149(9) 0.0161(9) 0.0173(9) -0.0001(7) 0.0029(7) 0.0002(7) O5 0.0302(8) 0.0179(7) 0.0187(7) -0.0014(5) 0.0083(6) 0.0006(6) C5 0.0205(10) 0.0247(11) 0.0277(10) 0.0088(8) 0.0079(8) 0.0039(8) C6 0.0211(10) 0.0246(11) 0.0278(10) 0.0087(8) 0.0101(8) 0.0005(8) C8 0.0218(10) 0.0264(11) 0.0307(11) 0.0126(9) 0.0097(9) 0.0025(8) C7 0.0211(11) 0.0278(11) 0.0344(11) 0.0141(9) 0.0073(9) 0.0053(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 O1 Co1 O3 95.25(5) . 3_666 ? O1 Co1 O5 88.22(6) . . ? O3 Co1 O5 175.25(6) 3_666 . ? O1 Co1 O4 175.88(6) . 2_656 ? O3 Co1 O4 80.86(5) 3_666 2_656 ? O5 Co1 O4 95.74(6) . 2_656 ? O1 Co1 N1 90.02(6) . . ? O3 Co1 N1 90.23(6) 3_666 . ? O5 Co1 N1 93.02(6) . . ? O4 Co1 N1 88.66(6) 2_656 . ? O1 Co1 N2 88.75(6) . 1_655 ? O3 Co1 N2 89.28(6) 3_666 1_655 ? O5 Co1 N2 87.54(6) . 1_655 ? O4 Co1 N2 92.53(6) 2_656 1_655 ? N1 Co1 N2 178.63(6) . 1_655 ? O2 C1 O1 125.15(19) . . ? O2 C1 C2 118.17(18) . . ? O1 C1 C2 116.63(19) . . ? C1 O1 Co1 131.72(13) . . ? C5 N1 C8 116.28(17) . . ? C5 N1 Co1 123.39(13) . . ? C8 N1 Co1 120.33(13) . . ? C1 C2 C3 109.70(17) . . ? C1 C2 H2A 109.7 . . ? C3 C2 H2A 109.7 . . ? C1 C2 H2AB 109.7 . . ? C3 C2 H2AB 109.7 . . ? H2A C2 H2AB 108.2 . . ? C6 N2 C7 116.06(17) . . ? C6 N2 Co1 120.65(13) . 1_455 ? C7 N2 Co1 123.29(14) . 1_455 ? C4 O3 Co1 141.77(13) . 3_666 ? C4 C3 C2 110.90(17) . . ? C4 C3 H3A 109.5 . . ? C2 C3 H3A 109.5 . . ? C4 C3 H3AB 109.5 . . ? C2 C3 H3AB 109.5 . . ? H3A C3 H3AB 108.0 . . ? C4 O4 Co1 129.70(12) . 2_646 ? O3 C4 O4 122.71(17) . . ? O3 C4 C3 119.37(17) . . ? O4 C4 C3 117.86(16) . . ? Co1 O5 H2 124(2) . . ? Co1 O5 H5A 109.5 . . ? H2 O5 H5A 109.0 . . ? N1 C5 C6 121.80(18) . . ? N1 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? N2 C6 C5 121.91(18) . . ? N2 C6 H6 119.0 . . ? C5 C6 H6 119.0 . . ? N1 C8 C7 121.97(18) . . ? N1 C8 H8 119.0 . . ? C7 C8 H8 119.0 . . ? N2 C7 C8 121.97(19) . . ? N2 C7 H7 119.0 . . ? C8 C7 H7 119.0 . . ? 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 2.0606(14) . ? Co1 O3 2.0621(13) 3_666 ? Co1 O5 2.0834(14) . ? Co1 O4 2.1008(13) 2_656 ? Co1 N1 2.1688(16) . ? Co1 N2 2.1884(17) 1_655 ? C1 O2 1.240(3) . ? C1 O1 1.261(2) . ? C1 C2 1.519(3) . ? N1 C5 1.332(2) . ? N1 C8 1.335(3) . ? C2 C3 1.524(3) . ? C2 H2A 0.9700 . ? C2 H2AB 0.9700 . ? N2 C6 1.333(3) . ? N2 C7 1.339(3) . ? O3 C4 1.251(2) . ? C3 C4 1.511(3) . ? C3 H3A 0.9700 . ? C3 H3AB 0.9700 . ? O4 C4 1.266(2) . ? O5 H2 0.81(3) . ? O5 H5A 0.82(3) . ? C5 C6 1.384(3) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C7 1.375(3) . ? C8 H8 0.9300 . ? C7 H7 0.9300 . ?