#------------------------------------------------------------------------------ #$Date: 2022-03-03 21:17:04 +0000 (Thu, 03 Mar 2022) $ #$Revision: 273272 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519365.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_4519365 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 'C12 H16 Co2 N2 O10' _chemical_formula_weight 466.13 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _cell_angle_alpha 90.1180(10) _cell_angle_beta 99.3120(10) _cell_angle_gamma 97.7560(10) _cell_formula_units_Z 2 _cell_length_a 7.7368(4) _cell_length_b 9.0843(5) _cell_length_c 11.3210(6) _cell_measurement_reflns_used 5197 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.22 _cell_measurement_theta_min 2.87 _cell_volume 777.78(7) _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 0.998 _diffrn_measured_fraction_theta_max 0.997 _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 0.0315 _diffrn_reflns_av_unetI/netI 0.0353 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 11979 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.264 _diffrn_reflns_theta_min 2.872 _exptl_absorpt_coefficient_mu 2.194 _exptl_absorpt_correction_type none _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.990 _exptl_crystal_description block _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.167 _exptl_crystal_size_min 0.114 _refine_diff_density_max 0.472 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 247 _refine_ls_number_reflns 3845 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0449 _refine_ls_R_factor_gt 0.0309 _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^)+(0.0294P)^2^+0.4412P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0664 _refine_ls_wR_factor_ref 0.0737 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3121 _reflns_number_total 3853 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c05216_si_005.cif _cod_data_source_block 04 _cod_database_code 4519365 _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 04crystal_0m_a.res in P-1 04crystal_0m_a.res created by SHELXL-2017/1 at 02:18:12 on 18-Jul-2019 REM Old TITL 04crystal_0m in P-1 REM SHELXT solution in P-1 REM R1 0.096, Rweak 0.003, Alpha 0.057, Orientation as input REM Formula found by SHELXT: C12 Co2 N4 O8 CELL 0.71073 7.7368 9.0843 11.3210 90.118 99.312 97.756 ZERR 8.000 0.0004 0.0005 0.0006 0.001 0.001 0.001 LATT 1 SFAC C H CO N O UNIT 24 32 4 4 20 ACTA TEMP 23.000 L.S. 10 BOND $H HTAB LIST 6 FMAP 2 PLAN 20 WGHT 0.029400 0.441200 FVAR 0.47313 CO1 3 0.115683 0.838212 0.737810 11.00000 0.01660 0.01755 = 0.02197 0.00562 0.00968 0.00549 C1 1 -0.163105 0.601609 0.599653 11.00000 0.02750 0.03259 = 0.02101 0.00520 0.00603 -0.00122 AFIX 43 H1 2 -0.169248 0.567712 0.676521 11.00000 -1.20000 AFIX 0 N1 4 -0.058795 0.726750 0.585794 11.00000 0.02085 0.02263 = 0.02176 0.00248 0.00564 0.00288 O1 5 0.312517 0.939057 0.881874 11.00000 0.02650 0.02760 = 0.03205 0.00347 0.00657 0.00049 AFIX 148 H1A 2 0.347884 1.020350 0.864775 11.00000 -1.50000 AFIX 0 CO2 3 0.417688 0.563248 0.764120 11.00000 0.01766 0.01700 = 0.02098 0.00549 0.00869 0.00596 C2 1 -0.262788 0.520399 0.502868 11.00000 0.03012 0.02906 = 0.02644 0.00376 0.00927 -0.00258 AFIX 43 H2 2 -0.333195 0.432838 0.516659 11.00000 -1.20000 AFIX 0 N2 4 -0.261537 0.563509 0.389592 11.00000 0.02179 0.02228 = 0.02243 0.00152 0.00666 0.00480 O2 5 0.293277 0.888726 0.627006 11.00000 0.02394 0.03467 = 0.03235 0.01419 0.01807 0.00867 O3 5 0.490345 0.728442 0.651919 11.00000 0.02986 0.02172 = 0.03040 0.01228 0.01225 0.00539 C3 1 -0.161182 0.692092 0.376370 11.00000 0.02956 0.02819 = 0.02078 0.00677 0.00785 0.00342 AFIX 43 H3 2 -0.159234 0.728789 0.299899 11.00000 -1.20000 AFIX 0 O5 5 0.264769 0.458842 0.905867 11.00000 0.03141 0.03354 = 0.03488 0.01741 0.01896 0.01900 H5 2 0.669417 0.743942 0.882272 11.00000 0.04559 C5 1 0.430695 0.842134 0.607548 11.00000 0.01926 0.02107 = 0.01699 0.00299 0.00590 -0.00006 O4 5 0.180547 0.641101 0.800226 11.00000 0.02301 0.02187 = 0.02432 0.01164 0.01389 0.00705 C4 1 -0.059990 0.772179 0.473495 11.00000 0.02718 0.02298 = 0.02569 0.00457 0.00511 -0.00134 AFIX 43 H4 2 0.009425 0.860471 0.460178 11.00000 -1.20000 AFIX 0 O7 5 0.603952 0.430137 0.770217 11.00000 0.02625 0.02065 = 0.04140 0.00795 0.01358 0.01137 H7 2 0.387633 0.891294 0.904800 11.00000 0.07718 C7 1 0.159205 0.549833 0.885204 11.00000 0.01860 0.01599 = 0.01854 0.00351 0.00698 0.00181 O6 5 0.572320 0.712889 0.902085 11.00000 0.02404 0.02832 = 0.02368 0.00672 0.00581 0.00120 AFIX 148 H6 2 0.591856 0.670277 0.960471 11.00000 -1.50000 AFIX 0 C6 1 0.536211 0.929899 0.522492 11.00000 0.01941 0.02185 = 0.02383 0.00846 0.01172 0.00437 AFIX 23 H6A 2 0.656866 0.956745 0.563026 11.00000 -1.20000 H6AB 2 0.539462 0.866310 0.454174 11.00000 -1.20000 AFIX 0 O9 5 0.992655 0.029305 0.729893 11.00000 0.03040 0.02093 = 0.03811 0.01156 0.02100 0.01103 C9 1 0.593110 0.293617 0.797272 11.00000 0.02125 0.01966 = 0.02934 0.00217 0.00638 0.00731 O8 5 0.467316 0.224083 0.836866 11.00000 0.03562 0.02621 = 0.09178 0.01663 0.03721 0.01178 C8 1 0.006010 0.557449 0.951303 11.00000 0.02114 0.02165 = 0.02208 0.00754 0.01244 0.00605 AFIX 23 H8A 2 -0.103097 0.542977 0.894197 11.00000 -1.20000 H8AB 2 0.017313 0.655917 0.987433 11.00000 -1.20000 AFIX 0 O10 5 0.890278 -0.153811 0.834630 11.00000 0.02815 0.02141 = 0.03732 0.01160 0.01766 0.01129 C11 1 0.747562 0.064115 0.828832 11.00000 0.03139 0.02457 = 0.03392 0.00612 0.01746 0.01287 AFIX 23 H11A 2 0.764777 0.075369 0.915334 11.00000 -1.20000 H11B 2 0.631783 0.007548 0.803439 11.00000 -1.20000 AFIX 0 C12 1 0.884734 -0.024087 0.796206 11.00000 0.01997 0.01987 = 0.02540 0.00388 0.00792 0.00557 C10 1 0.748434 0.216843 0.775501 11.00000 0.02489 0.02174 = 0.03051 0.00407 0.01099 0.00792 AFIX 23 H10A 2 0.746484 0.207701 0.689898 11.00000 -1.20000 H10B 2 0.857544 0.278568 0.809415 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM 04crystal_0m_a.res in P-1 REM R1 = 0.0309 for 3121 Fo > 4sig(Fo) and 0.0449 for all 3845 data REM 247 parameters refined using 0 restraints END WGHT 0.0294 0.4412 REM Instructions for potential hydrogen bonds EQIV $6 x-1, y, z HTAB C1 O7_$6 EQIV $7 x, y+1, z HTAB O1 O8_$7 EQIV $2 -x, -y+1, -z+1 HTAB C2 O3_$2 EQIV $8 -x+1, -y+1, -z+1 HTAB C3 O9_$8 HTAB O6 O10_$7 HTAB C4 O9_$8 HTAB O1 O6 EQIV $9 -x+1, -y+1, -z+2 HTAB O6 O5_$9 HTAB O6 O8_$9 HTAB C8 O7_$6 EQIV $4 x-1, y+1, z HTAB C8 O10_$4 HTAB C11 O1_$9 REM Highest difference peak 0.472, deepest hole -0.541, 1-sigma level 0.083 Q1 1 0.4426 0.6863 0.7827 11.00000 0.05 0.47 Q2 1 -0.2950 0.5237 0.3199 11.00000 0.05 0.44 Q3 1 0.0119 0.7641 0.6454 11.00000 0.05 0.43 Q4 1 0.4746 0.2017 0.7807 11.00000 0.05 0.34 Q5 1 0.4721 1.0808 0.9381 11.00000 0.05 0.33 Q6 1 0.4106 0.6764 0.6825 11.00000 0.05 0.32 Q7 1 1.0873 0.0477 0.8199 11.00000 0.05 0.31 Q8 1 1.0760 -0.0423 0.6645 11.00000 0.05 0.30 Q9 1 0.2784 0.9013 0.8242 11.00000 0.05 0.29 Q10 1 0.0000 0.5000 1.0000 10.50000 0.05 0.29 Q11 1 0.5626 0.6478 0.8159 11.00000 0.05 0.29 Q12 1 0.1283 0.9434 0.7577 11.00000 0.05 0.29 Q13 1 0.2226 0.8322 0.4816 11.00000 0.05 0.29 Q14 1 0.1767 0.7415 0.8922 11.00000 0.05 0.28 Q15 1 -0.0785 0.7060 0.4385 11.00000 0.05 0.28 Q16 1 0.0808 0.7349 0.7232 11.00000 0.05 0.27 Q17 1 0.6043 0.5452 0.8397 11.00000 0.05 0.27 Q18 1 0.5016 0.5654 0.8611 11.00000 0.05 0.27 Q19 1 0.1758 0.8756 0.8485 11.00000 0.05 0.27 Q20 1 0.9663 -0.0750 0.6941 11.00000 0.05 0.27 ; _shelx_res_checksum 72817 _shelx_hkl_file ; -2 0 0 206.08 6.10 -2 0 0 218.18 6.00 2 0 0 212.08 6.20 2 0 0 215.38 6.00 -3 0 0 280.47 8.20 -3 0 0 287.17 8.70 3 0 0 287.47 8.50 3 0 0 285.97 8.60 -4 0 0 164.58 7.20 4 0 0 164.68 6.90 -5 0 0 9.10 2.30 5 0 0 8.20 2.20 -6 0 0 344.37 13.00 6 0 0 336.17 12.50 -7 0 0 500.85 17.40 7 0 0 484.45 16.60 -8 0 0 14.80 4.10 8 0 0 19.80 4.20 -9 0 0 13.20 4.20 9 0 0 5.30 3.40 -10 0 0 12.90 5.00 10 0 0 26.20 5.30 10 -1 0 25.40 6.00 -10 1 0 33.30 6.50 9 -1 0 160.78 10.70 -9 1 0 142.49 10.30 8 -1 0 26.50 4.60 -8 1 0 23.80 4.70 7 -1 0 16.30 4.00 -7 1 0 18.00 3.90 6 -1 0 346.97 13.30 -6 1 0 335.97 12.90 5 -1 0 471.35 13.50 -5 1 0 479.25 14.60 4 -1 0 23.50 2.90 -4 1 0 22.20 3.20 3 -1 0 1.50 1.00 3 -1 0 2.10 1.20 -3 1 0 0.90 1.20 -3 1 0 3.00 1.60 2 -1 0 99.89 3.80 2 -1 0 98.79 3.70 2 -1 0 91.19 3.50 2 -1 0 97.79 4.00 -2 1 0 96.29 4.20 -2 1 0 95.99 3.70 1 -1 0 28.00 2.00 1 -1 0 26.60 2.20 -1 1 0 29.40 2.00 -1 1 0 28.60 1.90 -1 1 0 28.00 1.80 -1 1 0 29.50 1.50 -1 -1 0 1947.31 30.20 -1 -1 0 1963.50 29.90 1 1 0 1863.91 30.10 1 1 0 2014.50 30.10 -2 -1 0 1.20 1.00 -2 -1 0 1.60 1.10 2 1 0 0.40 1.00 2 1 0 0.70 1.00 -3 -1 0 68.39 4.50 -3 -1 0 70.89 4.10 3 1 0 72.59 4.30 3 1 0 72.19 4.30 -4 -1 0 19.60 3.10 4 1 0 19.30 3.00 -5 -1 0 1094.79 25.00 5 1 0 1091.59 24.70 -6 -1 0 5.50 2.70 6 1 0 7.10 2.50 -7 -1 0 300.17 13.20 7 1 0 316.37 13.50 -8 -1 0 66.99 7.10 8 1 0 62.89 6.80 -9 -1 0 38.20 7.00 9 1 0 35.00 6.70 10 -2 0 -3.20 2.70 -10 2 0 5.70 3.60 9 -2 0 52.99 6.70 -9 2 0 44.00 6.40 8 -2 0 12.40 3.70 -8 2 0 18.70 3.80 7 -2 0 276.77 11.60 -7 2 0 266.17 12.30 6 -2 0 94.99 6.50 -6 2 0 99.39 6.70 5 -2 0 396.96 12.00 -5 2 0 374.96 12.50 4 -2 0 249.68 8.00 4 -2 0 264.07 8.50 -4 2 0 267.87 9.40 3 -2 0 1847.02 29.90 3 -2 0 1841.12 31.30 3 -2 0 1879.31 33.20 3 -2 0 1907.21 33.20 3 -2 0 1843.92 32.60 -3 2 0 1880.91 32.60 -3 2 0 1867.71 30.00 2 -2 0 1658.23 26.70 2 -2 0 1694.53 26.60 2 -2 0 1631.14 27.70 2 -2 0 1607.74 26.40 2 -2 0 1605.04 27.40 -2 2 0 1659.33 26.40 -2 2 0 1680.43 28.00 -2 2 0 1684.73 26.90 -2 2 0 1637.94 27.60 1 -2 0 743.43 14.00 1 -2 0 761.32 13.80 1 -2 0 790.22 14.00 1 -2 0 757.02 13.80 -1 2 0 785.12 14.00 -1 2 0 748.43 14.20 -1 2 0 742.33 13.70 0 -2 0 98.69 3.40 0 -2 0 97.99 3.60 0 2 0 95.89 3.80 0 2 0 96.49 3.70 0 2 0 97.39 3.40 -1 -2 0 151.28 4.60 -1 -2 0 153.38 4.60 -1 -2 0 158.28 4.60 1 2 0 152.58 4.60 1 2 0 152.68 4.60 -2 -2 0 16.10 2.20 -2 -2 0 11.10 2.10 2 2 0 17.10 3.60 -3 -2 0 8.20 1.90 3 2 0 12.70 2.40 -4 -2 0 629.04 16.30 4 2 0 613.24 15.80 -5 -2 0 70.19 5.60 5 2 0 68.79 5.40 -6 -2 0 215.68 10.50 6 2 0 211.98 10.10 -7 -2 0 17.80 4.00 7 2 0 20.50 4.30 -8 -2 0 18.50 7.90 8 2 0 21.90 5.30 -9 -2 0 9.40 4.20 9 2 0 4.40 4.10 10 -3 0 67.69 7.90 -10 3 0 66.49 8.80 9 -3 0 9.30 4.00 -9 3 0 9.70 4.00 8 -3 0 287.67 12.90 -8 3 0 294.07 14.20 7 -3 0 79.69 6.20 -7 3 0 70.49 6.80 6 -3 0 192.48 8.70 -6 3 0 192.48 9.70 5 -3 0 88.39 5.30 -5 3 0 94.09 5.60 -5 3 0 99.19 6.40 4 -3 0 476.85 11.90 4 -3 0 474.85 11.00 -4 3 0 493.05 12.90 -4 3 0 467.45 13.40 -4 3 0 477.15 11.20 3 -3 0 506.65 11.10 3 -3 0 489.45 11.20 3 -3 0 493.05 11.10 3 -3 0 500.75 12.60 3 -3 0 476.95 13.70 -3 3 0 507.35 12.60 -3 3 0 511.45 11.60 -3 3 0 512.35 12.80 2 -3 0 513.45 11.70 2 -3 0 494.85 11.70 2 -3 0 502.05 11.20 2 -3 0 504.75 12.00 -2 3 0 490.65 11.90 1 -3 0 601.44 13.90 1 -3 0 579.54 12.10 1 -3 0 546.15 12.70 -1 3 0 593.84 12.20 -1 3 0 610.44 14.30 0 -3 0 713.23 13.90 0 -3 0 699.33 14.10 0 3 0 720.83 14.50 0 3 0 734.03 14.60 0 3 0 719.43 13.90 -1 -3 0 179.58 6.10 -1 -3 0 177.48 5.80 -1 -3 0 179.88 5.80 -1 -3 0 176.18 5.30 -1 -3 0 164.18 6.20 1 3 0 192.68 5.60 1 3 0 175.38 5.90 1 3 0 180.58 6.00 -2 -3 0 236.58 7.90 -2 -3 0 226.58 7.10 -2 -3 0 229.68 6.70 2 3 0 247.28 7.60 2 3 0 220.68 7.50 2 3 0 241.98 6.90 -3 -3 0 998.00 21.60 3 3 0 1043.50 21.40 -4 -3 0 13.70 2.90 4 3 0 7.60 2.10 5 3 0 277.87 11.10 -6 -3 0 215.68 10.90 6 3 0 198.98 10.30 -7 -3 0 27.30 4.80 7 3 0 36.00 5.80 -8 -3 0 2.00 3.30 8 3 0 3.10 3.30 -9 -3 0 181.58 12.60 9 3 0 170.08 11.70 -9 4 0 86.69 9.00 8 -4 0 8.10 3.20 -8 4 0 12.40 4.20 7 -4 0 186.78 9.30 -7 4 0 183.78 10.60 6 -4 0 32.80 4.00 -6 4 0 29.00 4.10 -6 4 0 26.00 4.40 5 -4 0 8.60 2.10 -5 4 0 8.80 2.10 -5 4 0 9.30 2.80 -5 4 0 7.90 2.10 4 -4 0 6.30 2.10 4 -4 0 0.20 1.10 4 -4 0 2.50 1.20 -4 4 0 4.70 1.60 -4 4 0 2.60 1.70 -4 4 0 3.20 2.00 3 -4 0 2622.14 44.80 -3 4 0 2620.14 43.80 -3 4 0 2587.74 44.70 2 -4 0 76.59 4.40 2 -4 0 67.29 4.10 -2 4 0 78.99 4.60 -2 4 0 70.49 4.80 1 -4 0 1.90 1.20 -1 4 0 3.20 1.20 -1 4 0 2.50 1.70 -1 4 0 2.70 1.40 0 -4 0 12.50 2.20 0 -4 0 10.40 1.90 0 -4 0 8.30 2.30 0 4 0 9.10 2.10 0 4 0 10.30 2.10 0 4 0 11.70 2.00 -1 -4 0 274.47 8.30 -1 -4 0 288.07 8.70 -1 -4 0 285.07 8.60 -1 -4 0 286.27 8.80 -1 -4 0 283.67 8.60 1 4 0 284.37 8.50 1 4 0 282.17 8.60 1 4 0 294.37 7.90 1 4 0 291.37 8.60 -2 -4 0 139.49 5.50 -2 -4 0 141.29 6.40 2 4 0 149.99 6.00 2 4 0 148.19 6.10 -3 -4 0 742.03 16.30 -3 -4 0 807.42 19.10 3 4 0 838.32 18.80 3 4 0 829.62 16.90 -4 -4 0 935.41 22.50 4 4 0 939.81 22.10 -5 -4 0 17.70 3.90 5 4 0 14.80 3.30 -6 -4 0 22.80 4.30 6 4 0 21.90 4.20 -7 -4 0 20.20 5.10 7 4 0 20.30 4.40 -8 -4 0 29.00 6.10 -9 -4 0 3.60 4.20 9 4 0 -8.20 3.70 9 -5 0 125.89 9.40 9 -5 0 113.69 10.60 -9 5 0 140.09 11.00 8 -5 0 34.80 6.80 8 -5 0 39.20 5.30 -8 5 0 27.90 6.40 7 -5 0 1.30 2.60 7 -5 0 2.60 2.10 -7 5 0 0.70 2.60 6 -5 0 200.88 8.60 6 -5 0 207.08 10.60 -6 5 0 202.28 8.50 -6 5 0 211.08 10.60 -6 5 0 213.28 9.80 5 -5 0 3.20 2.30 5 -5 0 4.60 1.70 -5 5 0 7.20 2.50 -5 5 0 0.00 1.80 -5 5 0 3.40 2.10 4 -5 0 11.70 2.90 -4 5 0 10.30 2.90 -4 5 0 7.40 2.20 3 -5 0 60.39 4.50 -3 5 0 58.19 4.70 -3 5 0 60.89 5.20 2 -5 0 1121.79 22.70 -2 5 0 1121.89 23.40 -2 5 0 1093.99 23.60 1 -5 0 189.18 7.20 -1 5 0 189.08 7.90 -1 5 0 187.08 7.70 0 -5 0 75.39 4.60 0 5 0 74.59 4.90 0 5 0 73.59 4.90 -1 -5 0 1.50 1.70 -1 -5 0 4.70 1.80 -1 -5 0 2.00 1.30 1 5 0 3.10 1.50 1 5 0 3.80 1.90 1 5 0 2.00 1.60 -2 -5 0 346.07 11.20 2 5 0 366.86 10.60 2 5 0 359.46 10.80 -3 -5 0 1.00 1.90 3 5 0 3.60 1.80 3 5 0 3.10 1.70 -4 -5 0 293.87 17.50 4 5 0 313.17 14.30 -5 -5 0 18.00 3.80 5 5 0 16.60 3.50 -6 -5 0 19.50 4.70 6 5 0 23.80 4.90 -7 -5 0 9.40 4.50 7 5 0 17.50 4.40 -8 -5 0 75.29 8.90 8 5 0 83.49 8.80 9 -6 0 5.50 4.80 9 -6 0 15.20 3.90 -9 6 0 15.90 4.20 8 -6 0 132.59 8.20 8 -6 0 143.69 10.90 -8 6 0 136.19 10.00 -8 6 0 130.89 9.30 7 -6 0 1.10 2.20 7 -6 0 6.20 3.10 -7 6 0 3.10 3.20 -7 6 0 5.30 3.40 -7 6 0 4.50 3.10 6 -6 0 -2.70 1.40 6 -6 0 8.90 3.30 -6 6 0 -4.10 3.50 -6 6 0 1.00 2.50 5 -6 0 253.37 11.40 -5 6 0 242.38 10.90 -5 6 0 235.68 10.00 4 -6 0 556.34 16.40 -4 6 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313.37 14.60 0 8 0 354.66 13.80 0 8 0 356.26 13.90 -1 -8 0 149.29 8.60 -1 -8 0 147.99 8.60 1 8 0 157.38 9.10 -2 -8 0 2.90 3.10 -2 -8 0 -1.00 2.50 2 8 0 5.40 2.40 2 8 0 7.30 3.60 -3 -8 0 59.39 6.50 3 8 0 41.50 5.70 3 8 0 41.90 5.20 -4 -8 0 33.80 5.80 4 8 0 35.90 5.30 4 8 0 37.10 5.70 -5 -8 0 21.60 5.20 5 8 0 22.60 4.30 5 8 0 13.60 4.30 -6 -8 0 7.60 4.60 6 8 0 -2.20 3.10 7 -9 0 8.00 4.10 -7 9 0 -0.20 4.00 -7 9 0 3.70 3.90 6 -9 0 5.10 4.70 -6 9 0 5.10 3.50 -6 9 0 5.10 3.70 5 -9 0 320.97 14.40 -5 9 0 332.87 18.00 -5 9 0 299.87 14.30 4 -9 0 61.09 6.60 -4 9 0 63.19 7.70 -4 9 0 60.79 7.30 3 -9 0 81.89 7.10 -3 9 0 83.69 7.60 -3 9 0 79.19 8.00 2 -9 0 55.79 6.20 -2 9 0 54.89 6.50 -2 9 0 71.69 6.90 1 -9 0 83.49 6.80 1 -9 0 88.89 8.20 -1 9 0 78.49 7.40 -1 9 0 82.99 7.50 0 -9 0 1.00 2.20 0 -9 0 -2.30 2.30 0 9 0 -0.50 2.70 0 9 0 7.10 3.20 -1 -9 0 129.09 8.10 -1 -9 0 111.79 8.40 1 9 0 122.19 9.10 -2 -9 0 36.20 5.70 -2 -9 0 24.90 5.30 2 9 0 30.70 5.50 -3 -9 0 13.90 4.10 3 9 0 20.30 4.00 3 9 0 13.50 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175.58 9.70 -3 9 -1 43.60 6.50 -3 9 -1 51.29 6.20 3 -9 1 35.70 5.60 -4 9 -1 175.18 11.40 -4 9 -1 175.68 10.60 4 -9 1 176.68 10.60 -5 9 -1 31.40 5.70 -5 9 -1 44.90 6.90 5 -9 1 51.89 6.50 -6 9 -1 15.40 5.20 -6 9 -1 14.30 4.50 6 -9 1 10.10 3.90 -7 9 -1 -7.80 4.40 -7 9 -1 -1.20 3.50 7 -9 1 1.10 3.60 6 8 -1 38.90 6.40 -6 -8 1 40.50 6.90 5 8 -1 94.89 7.40 5 8 -1 88.79 7.60 -5 -8 1 83.89 9.80 4 8 -1 102.09 7.70 4 8 -1 98.49 7.40 -4 -8 1 104.99 8.60 3 8 -1 21.50 4.20 3 8 -1 31.70 5.10 -3 -8 1 26.20 4.40 2 8 -1 0.40 2.50 -2 -8 1 -2.90 2.60 -2 -8 1 5.40 2.80 1 8 -1 83.29 6.70 1 8 -1 85.79 6.80 -1 -8 1 68.89 6.20 -1 -8 1 80.99 6.50 0 8 -1 79.19 7.00 0 8 -1 85.59 6.70 0 -8 1 79.29 6.20 -1 8 -1 0.60 2.50 -1 8 -1 4.60 3.10 1 -8 1 7.20 2.50 -2 8 -1 44.80 5.70 -2 8 -1 34.40 5.40 2 -8 1 45.40 5.20 -3 8 -1 433.96 16.20 -3 8 -1 432.66 15.70 3 -8 1 416.86 15.20 -4 8 -1 41.20 5.40 -4 8 -1 35.50 5.70 4 -8 1 45.20 5.50 -5 8 -1 226.28 11.40 -5 8 -1 248.28 12.90 5 -8 1 242.08 12.20 -6 8 -1 13.50 5.10 -6 8 -1 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3 -4 1048.20 21.90 -3 -3 4 1028.90 23.10 2 3 -4 25.00 2.50 2 3 -4 23.90 2.60 2 3 -4 27.20 3.20 -2 -3 4 29.40 2.80 -2 -3 4 27.50 3.60 1 3 -4 370.96 10.90 -1 -3 4 365.56 10.90 0 3 -4 1094.29 21.40 0 3 -4 1101.09 22.20 0 -3 4 1057.89 21.20 0 -3 4 1120.49 22.30 -1 3 -4 0.00 1.30 -1 3 -4 1.90 1.70 1 -3 4 0.00 1.40 -2 3 -4 145.89 7.10 -2 3 -4 148.29 6.30 2 -3 4 146.99 7.00 -3 3 -4 19.50 3.20 -3 3 -4 20.00 2.70 3 -3 4 17.10 3.00 -4 3 -4 561.24 16.40 4 -3 4 565.14 16.60 4 -3 4 549.25 13.60 -5 3 -4 14.20 3.40 -5 3 -4 16.70 3.60 5 -3 4 13.00 3.30 5 -3 4 13.50 2.70 -6 3 -4 54.79 5.70 -6 3 -4 62.89 6.00 6 -3 4 48.30 4.90 6 -3 4 61.29 6.40 -7 3 -4 7.10 3.50 -7 3 -4 7.70 3.30 7 -3 4 6.90 3.60 7 -3 4 8.40 3.00 -8 3 -4 28.50 6.20 -8 3 -4 25.40 5.60 8 -3 4 28.90 4.80 8 -3 4 47.60 8.00 -9 3 -4 -2.00 3.40 9 -3 4 1.10 3.30 9 -3 4 4.00 4.00 9 2 -4 15.50 4.60 8 2 -4 217.98 18.30 -8 -2 4 226.88 14.10 7 2 -4 15.90 4.10 -7 -2 4 20.80 4.20 6 2 -4 80.99 6.60 -6 -2 4 83.19 6.60 5 2 -4 5.50 2.50 5 2 -4 4.40 1.80 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4 -10 69.59 7.20 1 -4 10 72.99 7.20 -2 4 -10 7.90 4.10 -2 4 -10 7.60 3.00 2 -4 10 4.60 3.10 -3 4 -10 7.80 3.40 3 -4 10 10.70 3.90 -4 4 -10 14.20 5.60 -4 4 -10 22.80 4.20 4 -4 10 20.60 5.10 -5 4 -10 136.39 11.60 -5 4 -10 119.39 8.50 5 -4 10 134.09 10.40 5 -4 10 139.89 8.50 -6 4 -10 -0.60 4.10 6 -4 10 -1.80 3.80 6 -4 10 3.80 3.90 7 3 -10 282.87 13.90 7 3 -10 279.87 14.70 -7 -3 10 258.37 14.40 6 3 -10 -0.40 2.70 6 3 -10 0.50 2.70 -6 -3 10 -0.10 3.20 -6 -3 10 5.20 4.70 5 3 -10 4.20 3.20 5 3 -10 -1.00 2.70 -5 -3 10 -1.30 2.70 -5 -3 10 -2.90 2.50 4 3 -10 170.18 10.30 -4 -3 10 183.48 9.80 -4 -3 10 179.48 10.60 3 3 -10 72.79 7.20 -3 -3 10 71.19 6.30 -3 -3 10 64.19 6.50 2 3 -10 7.00 3.30 -2 -3 10 9.00 3.10 -2 -3 10 10.50 2.50 1 3 -10 69.29 7.00 1 3 -10 66.89 6.30 -1 -3 10 80.69 6.00 -1 -3 10 76.09 6.60 0 3 -10 263.77 12.40 0 3 -10 263.67 12.10 0 -3 10 270.57 11.70 0 -3 10 271.57 10.30 -1 3 -10 60.99 6.50 -1 3 -10 80.89 7.60 1 -3 10 71.69 5.70 1 -3 10 74.99 6.90 -2 3 -10 -0.80 3.10 -2 3 -10 8.20 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273.67 12.80 2 2 -13 31.60 5.70 -2 -2 13 46.60 6.20 -2 -2 13 51.69 6.60 1 2 -13 16.30 5.10 1 2 -13 17.70 4.70 -1 -2 13 21.90 4.50 -1 -2 13 20.20 4.60 0 2 -13 24.80 5.00 0 2 -13 24.90 5.90 0 -2 13 26.90 5.10 0 -2 13 18.30 4.20 -1 2 -13 5.20 4.50 -1 2 -13 7.70 3.30 1 -2 13 4.30 3.60 -2 2 -13 2.40 3.20 -2 2 -13 3.30 3.80 2 -2 13 -0.40 3.40 2 -2 13 0.20 3.90 -3 2 -13 22.10 5.00 -3 2 -13 10.40 4.60 3 -2 13 6.30 4.60 3 -2 13 26.80 5.60 6 1 -13 45.90 7.30 -6 -1 13 59.79 7.40 -6 -1 13 40.20 8.50 5 1 -13 80.29 8.80 -5 -1 13 64.19 7.80 -5 -1 13 58.09 7.40 4 1 -13 6.10 3.30 -4 -1 13 8.60 3.40 3 1 -13 63.99 8.20 -3 -1 13 53.09 11.20 -3 -1 13 50.19 6.60 2 1 -13 239.68 12.30 2 1 -13 256.07 13.70 -2 -1 13 242.88 12.60 -2 -1 13 250.27 11.40 1 1 -13 0.00 2.90 -1 -1 13 3.10 3.30 -1 -1 13 4.10 2.80 0 1 -13 -1.20 4.10 0 1 -13 -0.70 3.40 0 -1 13 0.60 2.90 0 -1 13 -4.70 3.00 -1 1 -13 22.10 5.00 -1 1 -13 15.60 5.20 1 -1 13 26.80 4.60 1 -1 13 22.10 5.20 -2 1 -13 124.59 10.60 -2 1 -13 112.49 10.70 2 -1 13 99.79 8.00 2 -1 13 123.89 9.90 -3 1 -13 -1.50 4.00 3 -1 13 -4.00 3.30 3 -1 13 -5.70 3.60 6 0 -13 35.80 6.30 -6 0 13 37.30 6.10 -6 0 13 41.90 6.80 5 0 -13 64.69 7.80 -5 0 13 74.09 8.50 -5 0 13 59.19 6.90 4 0 -13 3.90 2.90 -4 0 13 1.50 3.00 -4 0 13 0.50 2.80 3 0 -13 5.30 3.40 -3 0 13 0.30 2.80 -3 0 13 8.00 3.80 2 0 -13 3.70 3.20 2 0 -13 0.60 2.80 -2 0 13 4.80 5.20 1 0 -13 162.88 11.20 1 0 -13 164.28 11.00 -1 0 13 163.28 10.20 0 0 -13 4.30 3.40 0 0 -13 3.60 3.30 0 0 13 -2.90 4.20 -1 0 -13 52.69 9.60 1 0 13 64.29 8.00 -2 0 -13 -1.40 2.50 2 0 13 6.10 4.00 2 0 13 4.50 3.00 -3 0 -13 18.30 5.70 -3 0 -13 21.20 6.70 3 0 13 31.00 6.40 6 -1 -13 18.50 5.20 -6 1 13 27.50 5.30 5 -1 -13 14.40 4.20 -5 1 13 1.50 2.80 -5 1 13 1.00 3.50 4 -1 -13 153.58 11.00 -4 1 13 143.79 10.60 3 -1 -13 7.50 3.20 -3 1 13 9.70 4.40 2 -1 -13 12.80 4.30 2 -1 -13 16.50 4.40 -2 1 13 8.40 4.30 1 -1 -13 34.80 8.00 1 -1 -13 31.80 5.40 -1 1 13 34.40 6.30 0 -1 -13 174.78 10.90 0 -1 -13 169.38 11.70 0 1 13 163.58 10.80 -1 -1 -13 -7.90 3.40 -1 -1 -13 -2.20 3.60 1 1 13 -3.50 3.60 -2 -1 -13 33.70 7.00 2 1 13 19.40 4.90 -3 -1 -13 2.00 4.50 -3 -1 -13 4.50 4.40 3 1 13 12.90 4.60 6 -2 -13 130.59 10.90 -6 2 13 133.79 10.20 5 -2 -13 13.90 4.70 -5 2 13 21.50 5.10 4 -2 -13 1.20 3.10 -4 2 13 4.70 3.50 3 -2 -13 60.79 8.20 3 -2 -13 65.79 7.60 -3 2 13 57.89 7.60 2 -2 -13 20.10 5.30 2 -2 -13 25.80 6.00 -2 2 13 20.40 5.30 1 -2 -13 30.00 6.00 1 -2 -13 22.50 5.20 -1 2 13 24.80 5.20 0 -2 -13 9.40 4.80 0 2 13 12.20 4.70 -1 -2 -13 56.59 9.00 -1 -2 -13 71.69 8.10 1 2 13 67.19 8.60 -2 -2 -13 -1.60 4.40 -2 -2 -13 -5.90 3.20 2 2 13 5.70 4.60 -3 -2 -13 21.60 8.70 -3 -2 -13 24.20 5.80 3 2 13 18.00 5.60 6 -3 -13 -2.80 2.40 -6 3 13 0.70 3.40 5 -3 -13 77.09 8.90 -5 3 13 83.09 8.90 4 -3 -13 1.10 3.60 -4 3 13 3.20 3.30 3 -3 -13 20.20 7.60 3 -3 -13 15.70 4.90 -3 3 13 27.10 5.30 2 -3 -13 12.60 4.10 2 -3 -13 11.90 4.40 -2 3 13 4.90 2.80 1 -3 -13 100.89 9.60 1 -3 -13 115.19 9.60 -1 3 13 104.09 9.70 0 -3 -13 -0.20 3.20 0 -3 -13 2.00 3.60 0 3 13 -4.30 4.10 -1 -3 -13 6.20 4.00 -1 -3 -13 15.70 5.00 1 3 13 13.20 4.50 -2 -3 -13 88.39 10.30 -2 -3 -13 66.99 8.70 2 3 13 64.19 8.60 5 -4 -13 0.70 3.20 -5 4 13 -6.70 3.10 4 -4 -13 198.38 12.80 4 -4 -13 203.08 12.10 -4 4 13 199.38 12.60 3 -4 -13 -4.40 3.50 3 -4 -13 -0.50 3.60 -3 4 13 0.70 3.90 2 -4 -13 146.09 11.20 2 -4 -13 150.28 10.90 -2 4 13 148.59 10.90 1 -4 -13 8.00 4.60 1 -4 -13 5.80 3.40 -1 4 13 6.50 4.10 0 -4 -13 7.10 4.60 0 -4 -13 1.00 3.50 0 4 13 -7.00 3.80 -1 -4 -13 1.80 3.70 -1 -4 -13 -7.40 3.50 1 4 13 -3.60 3.60 4 -5 -13 8.60 4.30 4 -5 -13 4.30 4.40 -4 5 13 5.40 4.80 3 -5 -13 84.09 9.30 3 -5 -13 83.99 9.10 -3 5 13 89.39 9.30 2 -5 -13 3.00 3.50 2 -5 -13 1.00 4.00 -2 5 13 2.20 4.10 1 -5 -13 41.00 7.20 1 -5 -13 16.70 4.80 -1 5 13 30.70 6.60 0 -5 -13 16.10 6.60 0 -5 -13 22.10 5.30 0 5 13 9.60 4.60 3 -6 -13 2.90 4.40 -3 6 13 -2.50 4.40 2 -6 -13 43.40 7.80 2 -6 -13 25.80 6.70 -2 6 13 22.50 5.70 2 4 -14 47.10 7.90 -2 -4 14 38.60 6.00 -2 -4 14 40.20 5.80 1 4 -14 40.00 7.20 1 4 -14 35.80 6.90 -1 -4 14 30.20 5.90 -1 -4 14 41.30 6.30 0 4 -14 3.90 4.30 0 4 -14 7.10 5.10 0 -4 14 7.50 4.30 0 -4 14 0.80 4.00 -4 -3 14 45.40 6.80 3 3 -14 85.19 9.40 -3 -3 14 99.39 9.90 -3 -3 14 106.19 8.60 2 3 -14 1.50 3.70 -2 -3 14 1.60 6.30 -2 -3 14 -3.50 3.90 1 3 -14 27.80 5.80 1 3 -14 24.10 5.90 -1 -3 14 30.70 5.70 -1 -3 14 19.30 5.40 0 3 -14 25.30 5.90 0 3 -14 29.50 6.80 0 -3 14 40.10 5.90 0 -3 14 26.10 5.50 -1 3 -14 1.30 4.70 -1 3 -14 5.80 4.00 1 -3 14 -3.80 4.40 1 -3 14 3.40 5.30 4 2 -14 27.30 6.00 -4 -2 14 29.30 5.50 -4 -2 14 25.60 6.20 3 2 -14 13.20 4.40 -3 -2 14 1.90 4.00 -3 -2 14 6.00 4.00 2 2 -14 8.50 4.20 -2 -2 14 15.60 4.50 -2 -2 14 16.50 4.90 1 2 -14 6.00 4.00 1 2 -14 2.60 4.10 -1 -2 14 2.40 4.00 0 2 -14 29.20 6.90 0 2 -14 21.60 5.60 0 -2 14 27.80 6.10 0 -2 14 18.30 4.50 -1 2 -14 135.29 10.20 -1 2 -14 126.29 10.60 1 -2 14 100.49 8.90 1 -2 14 94.69 8.60 -2 2 -14 4.30 4.60 -2 2 -14 -9.00 3.60 2 -2 14 2.20 4.20 2 -2 14 4.40 3.90 5 1 -14 158.48 11.60 -5 -1 14 154.48 11.00 -5 -1 14 129.19 10.90 4 1 -14 -6.20 2.90 -4 -1 14 0.70 3.50 -4 -1 14 -9.40 3.30 3 1 -14 54.59 8.10 -3 -1 14 64.49 8.00 2 1 -14 0.20 3.70 -2 -1 14 -1.90 2.90 -2 -1 14 -5.60 3.00 1 1 -14 7.00 3.90 1 1 -14 8.70 4.00 -1 -1 14 9.80 4.30 -1 -1 14 2.30 3.20 0 1 -14 6.20 3.70 0 1 -14 11.70 4.70 0 -1 14 14.70 4.20 -1 1 -14 87.79 9.20 -1 1 -14 96.89 10.30 1 -1 14 77.29 8.90 -2 1 -14 17.90 5.60 -2 1 -14 11.20 5.60 2 -1 14 8.20 4.60 5 0 -14 42.40 7.50 -5 0 14 37.10 6.70 4 0 -14 84.49 9.40 -4 0 14 79.29 8.90 3 0 -14 4.90 3.70 -3 0 14 1.40 3.70 -3 0 14 -4.60 3.20 2 0 -14 66.89 8.40 -2 0 14 82.99 8.40 1 0 -14 9.00 3.90 1 0 -14 0.40 3.40 -1 0 14 0.40 3.70 0 0 -14 66.09 7.90 0 0 -14 45.50 8.00 0 0 14 45.10 7.10 -1 0 -14 0.90 3.50 -1 0 -14 2.00 4.70 1 0 14 6.40 4.00 -2 0 -14 56.29 7.50 -2 0 -14 57.09 8.80 2 0 14 40.20 7.00 5 -1 -14 2.20 3.70 -5 1 14 -2.40 3.00 -5 1 14 -7.60 3.00 4 -1 -14 19.60 5.10 -4 1 14 12.90 4.00 3 -1 -14 -2.50 3.90 -3 1 14 6.10 4.40 2 -1 -14 0.60 3.90 2 -1 -14 2.30 3.50 -2 1 14 0.10 3.80 1 -1 -14 87.59 9.80 1 -1 -14 86.99 8.90 -1 1 14 92.89 9.20 0 -1 -14 16.70 5.30 0 -1 -14 12.10 4.90 0 1 14 24.10 6.50 -1 -1 -14 2.40 4.40 -1 -1 -14 -1.90 4.00 1 1 14 5.60 4.40 5 -2 -14 42.00 6.90 -5 2 14 32.10 6.50 4 -2 -14 24.60 6.10 -4 2 14 20.60 5.00 3 -2 -14 35.00 6.90 3 -2 -14 34.80 6.50 -3 2 14 34.40 5.90 2 -2 -14 42.60 7.30 2 -2 -14 41.20 7.50 -2 2 14 44.90 7.50 1 -2 -14 1.00 3.30 1 -2 -14 10.80 4.30 -1 2 14 -9.40 4.00 0 -2 -14 9.20 5.10 0 -2 -14 11.70 4.50 0 2 14 5.90 4.10 -1 -2 -14 -2.30 3.20 -1 -2 -14 -3.30 4.00 1 2 14 1.30 4.50 4 -3 -14 34.80 6.60 -4 3 14 41.50 7.00 3 -3 -14 18.70 5.10 3 -3 -14 15.20 4.70 -3 3 14 22.80 5.50 2 -3 -14 86.79 9.30 2 -3 -14 113.59 9.80 -2 3 14 84.39 9.20 1 -3 -14 21.70 5.30 1 -3 -14 23.60 5.10 -1 3 14 13.30 4.70 0 -3 -14 4.50 5.00 0 -3 -14 1.70 3.70 0 3 14 10.80 5.00 3 -4 -14 96.79 9.50 3 -4 -14 100.79 9.60 -3 4 14 87.09 9.60 2 -4 -14 -1.80 3.80 2 -4 -14 1.10 3.60 -2 4 14 1.10 3.70 1 -4 -14 71.39 9.50 1 -4 -14 46.20 7.60 -1 4 14 38.80 7.10 2 1 -15 124.39 10.20 -2 -1 15 106.99 9.90 -1 -1 15 -1.20 3.70 -1 -1 15 3.40 4.30 2 0 -15 -0.50 4.20 2 0 -15 9.90 5.10 -2 0 15 -9.00 3.50 1 0 -15 189.48 13.00 1 0 -15 209.18 13.10 -1 0 15 194.68 12.90 2 -1 -15 -0.20 3.80 -2 1 15 -0.80 4.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 15808 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.11568(4) 0.83821(3) 0.73781(3) 0.01768(9) Uani 1 1 d . . . . . C1 C -0.1631(3) 0.6016(3) 0.5997(2) 0.0273(6) Uani 1 1 d . . . . . H1 H -0.169248 0.567712 0.676521 0.033 Uiso 1 1 calc R U . . . N1 N -0.0588(3) 0.7267(2) 0.58579(18) 0.0215(4) Uani 1 1 d . . . . . O1 O 0.3125(3) 0.9391(2) 0.88187(17) 0.0288(4) Uani 1 1 d . . . . . H1A H 0.348(4) 1.020(4) 0.8648(15) 0.043 Uiso 1 1 calc R U . . . Co2 Co 0.41769(4) 0.56325(3) 0.76412(3) 0.01759(9) Uani 1 1 d . . . . . C2 C -0.2628(4) 0.5204(3) 0.5029(2) 0.0286(6) Uani 1 1 d . . . . . H2 H -0.333195 0.432838 0.516659 0.034 Uiso 1 1 calc R U . . . N2 N -0.2615(3) 0.5635(2) 0.38959(18) 0.0217(4) Uani 1 1 d . . . . . O2 O 0.2933(2) 0.8887(2) 0.62701(16) 0.0284(4) Uani 1 1 d . . . . . O3 O 0.4903(2) 0.72844(19) 0.65192(16) 0.0263(4) Uani 1 1 d . . . . . C3 C -0.1612(3) 0.6921(3) 0.3764(2) 0.0258(5) Uani 1 1 d . . . . . H3 H -0.159234 0.728789 0.299899 0.031 Uiso 1 1 calc R U . . . O5 O 0.2648(2) 0.4588(2) 0.90587(17) 0.0304(4) Uani 1 1 d . . . . . H5 H 0.669(5) 0.744(4) 0.882(3) 0.046(10) Uiso 1 1 d . . . . . C5 C 0.4307(3) 0.8421(3) 0.6075(2) 0.0190(5) Uani 1 1 d . . . . . O4 O 0.1805(2) 0.64110(18) 0.80023(15) 0.0216(4) Uani 1 1 d . . . . . C4 C -0.0600(3) 0.7722(3) 0.4735(2) 0.0256(5) Uani 1 1 d . . . . . H4 H 0.009425 0.860471 0.460178 0.031 Uiso 1 1 calc R U . . . O7 O 0.6040(2) 0.43014(19) 0.77022(17) 0.0278(4) Uani 1 1 d . . . . . H7 H 0.388(6) 0.891(5) 0.905(4) 0.077(15) Uiso 1 1 d . . . . . C7 C 0.1592(3) 0.5498(2) 0.8852(2) 0.0173(4) Uani 1 1 d . . . . . O6 O 0.5723(3) 0.7129(2) 0.90209(17) 0.0253(4) Uani 1 1 d . . . . . H6 H 0.592(4) 0.670(2) 0.960(3) 0.038 Uiso 1 1 calc R U . . . C6 C 0.5362(3) 0.9299(3) 0.5225(2) 0.0206(5) Uani 1 1 d . . . . . H6A H 0.656866 0.956745 0.563026 0.025 Uiso 1 1 calc R U . . . H6AB H 0.539462 0.866310 0.454174 0.025 Uiso 1 1 calc R U . . . O9 O 0.9927(2) 0.02931(19) 0.72989(17) 0.0274(4) Uani 1 1 d . . . . . C9 C 0.5931(3) 0.2936(3) 0.7973(2) 0.0227(5) Uani 1 1 d . . . . . O8 O 0.4673(3) 0.2241(2) 0.8369(2) 0.0475(6) Uani 1 1 d . . . . . C8 C 0.0060(3) 0.5574(3) 0.9513(2) 0.0203(5) Uani 1 1 d . . . . . H8A H -0.103097 0.542977 0.894197 0.024 Uiso 1 1 calc R U . . . H8AB H 0.017313 0.655917 0.987433 0.024 Uiso 1 1 calc R U . . . O10 O 0.8903(2) -0.15381(19) 0.83463(16) 0.0268(4) Uani 1 1 d . . . . . C11 C 0.7476(4) 0.0641(3) 0.8288(2) 0.0278(6) Uani 1 1 d . . . . . H11A H 0.764777 0.075369 0.915334 0.033 Uiso 1 1 calc R U . . . H11B H 0.631783 0.007548 0.803439 0.033 Uiso 1 1 calc R U . . . C12 C 0.8847(3) -0.0241(3) 0.7962(2) 0.0210(5) Uani 1 1 d . . . . . C10 C 0.7484(3) 0.2168(3) 0.7755(2) 0.0245(5) Uani 1 1 d . . . . . H10A H 0.746484 0.207701 0.689898 0.029 Uiso 1 1 calc R U . . . H10B H 0.857544 0.278568 0.809415 0.029 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 0.01660(17) 0.01755(16) 0.02197(17) 0.00562(12) 0.00968(12) 0.00549(12) C1 0.0275(14) 0.0326(14) 0.0210(12) 0.0052(11) 0.0060(10) -0.0012(11) N1 0.0208(11) 0.0226(10) 0.0218(10) 0.0025(8) 0.0056(8) 0.0029(8) O1 0.0265(11) 0.0276(10) 0.0320(10) 0.0035(8) 0.0066(8) 0.0005(8) Co2 0.01766(17) 0.01700(16) 0.02098(17) 0.00549(12) 0.00869(12) 0.00596(12) C2 0.0301(14) 0.0291(14) 0.0264(13) 0.0038(11) 0.0093(11) -0.0026(11) N2 0.0218(11) 0.0223(10) 0.0224(10) 0.0015(8) 0.0067(8) 0.0048(8) O2 0.0239(10) 0.0347(10) 0.0324(10) 0.0142(8) 0.0181(8) 0.0087(8) O3 0.0299(10) 0.0217(9) 0.0304(10) 0.0123(7) 0.0122(8) 0.0054(7) C3 0.0296(14) 0.0282(13) 0.0208(12) 0.0068(10) 0.0079(10) 0.0034(11) O5 0.0314(10) 0.0335(10) 0.0349(10) 0.0174(8) 0.0190(8) 0.0190(8) C5 0.0193(12) 0.0211(11) 0.0170(11) 0.0030(9) 0.0059(9) -0.0001(9) O4 0.0230(9) 0.0219(8) 0.0243(9) 0.0116(7) 0.0139(7) 0.0071(7) C4 0.0272(14) 0.0230(12) 0.0257(13) 0.0046(10) 0.0051(10) -0.0013(10) O7 0.0262(10) 0.0206(9) 0.0414(11) 0.0079(8) 0.0136(8) 0.0114(7) C7 0.0186(11) 0.0160(11) 0.0185(11) 0.0035(9) 0.0070(9) 0.0018(9) O6 0.0240(10) 0.0283(10) 0.0237(9) 0.0067(8) 0.0058(8) 0.0012(8) C6 0.0194(12) 0.0218(12) 0.0238(12) 0.0085(10) 0.0117(9) 0.0044(9) O9 0.0304(10) 0.0209(9) 0.0381(11) 0.0116(8) 0.0210(8) 0.0110(7) C9 0.0213(12) 0.0197(12) 0.0293(13) 0.0022(10) 0.0064(10) 0.0073(9) O8 0.0356(12) 0.0262(10) 0.0918(19) 0.0166(11) 0.0372(12) 0.0118(9) C8 0.0211(12) 0.0216(12) 0.0221(12) 0.0075(10) 0.0124(9) 0.0061(9) O10 0.0281(10) 0.0214(9) 0.0373(10) 0.0116(8) 0.0177(8) 0.0113(7) C11 0.0314(15) 0.0246(13) 0.0339(14) 0.0061(11) 0.0175(11) 0.0129(11) C12 0.0200(12) 0.0199(11) 0.0254(12) 0.0039(9) 0.0079(9) 0.0056(9) C10 0.0249(13) 0.0217(12) 0.0305(14) 0.0041(10) 0.0110(10) 0.0079(10) 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 O4 101.01(7) . . ? O2 Co1 O9 101.40(7) . 1_465 ? O4 Co1 O9 157.08(7) . 1_465 ? O2 Co1 O1 88.02(8) . . ? O4 Co1 O1 86.31(8) . . ? O9 Co1 O1 89.71(8) 1_465 . ? O2 Co1 N1 87.13(8) . . ? O4 Co1 N1 90.64(7) . . ? O9 Co1 N1 95.23(8) 1_465 . ? O1 Co1 N1 173.67(8) . . ? O2 Co1 O10 161.94(7) . 1_465 ? O4 Co1 O10 96.96(6) . 1_465 ? O9 Co1 O10 60.89(6) 1_465 1_465 ? O1 Co1 O10 94.97(7) . 1_465 ? N1 Co1 O10 90.89(7) . 1_465 ? O2 Co1 C12 131.80(8) . 1_465 ? O4 Co1 C12 127.14(7) . 1_465 ? O9 Co1 C12 30.46(7) 1_465 1_465 ? O1 Co1 C12 92.46(8) . 1_465 ? N1 Co1 C12 93.80(8) . 1_465 ? O10 Co1 C12 30.43(7) 1_465 1_465 ? N1 C1 C2 121.7(2) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C1 N1 C4 116.3(2) . . ? C1 N1 Co1 120.53(17) . . ? C4 N1 Co1 123.00(17) . . ? Co1 O1 H1A 109.5 . . ? Co1 O1 H7 115(3) . . ? H1A O1 H7 113.6 . . ? O7 Co2 O3 104.25(7) . . ? O7 Co2 O4 158.10(7) . . ? O3 Co2 O4 97.63(7) . . ? O7 Co2 O6 93.39(8) . . ? O3 Co2 O6 83.70(7) . . ? O4 Co2 O6 89.90(7) . . ? O7 Co2 N2 90.35(8) . 2_566 ? O3 Co2 N2 89.39(7) . 2_566 ? O4 Co2 N2 88.93(7) . 2_566 ? O6 Co2 N2 172.77(7) . 2_566 ? O7 Co2 O5 100.30(7) . . ? O3 Co2 O5 154.51(7) . . ? O4 Co2 O5 58.14(6) . . ? O6 Co2 O5 88.15(7) . . ? N2 Co2 O5 97.27(8) 2_566 . ? N2 C2 C1 122.3(2) . . ? N2 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? C3 N2 C2 115.7(2) . . ? C3 N2 Co2 121.45(17) . 2_566 ? C2 N2 Co2 122.79(17) . 2_566 ? C5 O2 Co1 136.38(16) . . ? C5 O3 Co2 137.38(16) . . ? N2 C3 C4 121.7(2) . . ? N2 C3 H3 119.1 . . ? C4 C3 H3 119.1 . . ? C7 O5 Co2 89.97(14) . . ? O2 C5 O3 125.9(2) . . ? O2 C5 C6 117.3(2) . . ? O3 C5 C6 116.8(2) . . ? C7 O4 Co1 141.69(15) . . ? C7 O4 Co2 94.48(13) . . ? Co1 O4 Co2 120.57(7) . . ? N1 C4 C3 122.1(2) . . ? N1 C4 H4 118.9 . . ? C3 C4 H4 118.9 . . ? C9 O7 Co2 127.82(16) . . ? O5 C7 O4 117.3(2) . . ? O5 C7 C8 124.0(2) . . ? O4 C7 C8 118.68(19) . . ? Co2 O6 H5 110(2) . . ? Co2 O6 H6 109.5 . . ? H5 O6 H6 106.9 . . ? C6 C6 C5 114.4(2) 2_676 . ? C6 C6 H6A 108.7 2_676 . ? C5 C6 H6A 108.7 . . ? C6 C6 H6AB 108.7 2_676 . ? C5 C6 H6AB 108.7 . . ? H6A C6 H6AB 107.6 . . ? C12 O9 Co1 92.61(14) . 1_645 ? O8 C9 O7 124.4(2) . . ? O8 C9 C10 120.6(2) . . ? O7 C9 C10 115.0(2) . . ? C7 C8 C8 113.6(2) . 2_567 ? C7 C8 H8A 108.8 . . ? C8 C8 H8A 108.8 2_567 . ? C7 C8 H8AB 108.8 . . ? C8 C8 H8AB 108.8 2_567 . ? H8A C8 H8AB 107.7 . . ? C12 O10 Co1 86.78(14) . 1_645 ? C12 C11 C10 115.4(2) . . ? C12 C11 H11A 108.4 . . ? C10 C11 H11A 108.4 . . ? C12 C11 H11B 108.4 . . ? C10 C11 H11B 108.4 . . ? H11A C11 H11B 107.5 . . ? O10 C12 O9 119.7(2) . . ? O10 C12 C11 119.4(2) . . ? O9 C12 C11 120.9(2) . . ? O10 C12 Co1 62.79(12) . 1_645 ? O9 C12 Co1 56.93(11) . 1_645 ? C11 C12 Co1 177.82(18) . 1_645 ? C11 C10 C9 113.5(2) . . ? C11 C10 H10A 108.9 . . ? C9 C10 H10A 108.9 . . ? C11 C10 H10B 108.9 . . ? C9 C10 H10B 108.9 . . ? H10A C10 H10B 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 2.0154(17) . ? Co1 O4 2.0225(16) . ? Co1 O9 2.0848(16) 1_465 ? Co1 O1 2.152(2) . ? Co1 N1 2.164(2) . ? Co1 O10 2.2137(17) 1_465 ? Co1 C12 2.485(2) 1_465 ? C1 N1 1.328(3) . ? C1 C2 1.382(4) . ? C1 H1 0.9300 . ? N1 C4 1.336(3) . ? O1 H1A 0.79(3) . ? O1 H7 0.78(4) . ? Co2 O7 1.9956(16) . ? Co2 O3 2.0476(17) . ? Co2 O4 2.1506(16) . ? Co2 O6 2.1602(19) . ? Co2 N2 2.179(2) 2_566 ? Co2 O5 2.2786(17) . ? C2 N2 1.343(3) . ? C2 H2 0.9300 . ? N2 C3 1.335(3) . ? O2 C5 1.247(3) . ? O3 C5 1.260(3) . ? C3 C4 1.384(4) . ? C3 H3 0.9300 . ? O5 C7 1.235(3) . ? C5 C6 1.520(3) . ? O4 C7 1.288(3) . ? C4 H4 0.9300 . ? O7 C9 1.273(3) . ? C7 C8 1.509(3) . ? O6 H5 0.83(4) . ? O6 H6 0.77(3) . ? C6 C6 1.516(4) 2_676 ? C6 H6A 0.9700 . ? C6 H6AB 0.9700 . ? O9 C12 1.261(3) . ? C9 O8 1.234(3) . ? C9 C10 1.521(3) . ? C8 C8 1.525(4) 2_567 ? C8 H8A 0.9700 . ? C8 H8AB 0.9700 . ? O10 C12 1.261(3) . ? C11 C12 1.503(3) . ? C11 C10 1.514(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ?