#------------------------------------------------------------------------------ #$Date: 2025-02-01 16:06:44 +0200 (Sat, 01 Feb 2025) $ #$Revision: 297563 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573831.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_1573831 loop_ _publ_author_name 'Maximilian H. Pohle' 'Thomas Lohmiller' 'Michael B\"ohme' 'Micha\/l Rams' 'Sven Ziegenbalg' 'Helmar G\"orls' 'Alexander Schnegg' 'Winfried Plass' _publ_section_title ; THz-EPR-based Magneto-Structural Correlations for Cobalt(II) Single-Ion Magnets With Bis-Chelate Coordination ; _journal_issue 60 _journal_name_full 'Chemistry - A European Journal' _journal_page_first e202401545(1) _journal_page_last e202401545(14) _journal_paper_doi 10.1002/chem.202401545 _journal_volume 30 _journal_year 2024 _chemical_formula_moiety 'C26 H18 Co N4 O6' _chemical_formula_sum 'C26 H18 Co N4 O6' _chemical_formula_weight 541.37 _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 difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 90 _cell_angle_beta 96.432(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.2654(9) _cell_length_b 8.2992(5) _cell_length_c 12.0801(7) _cell_measurement_reflns_used 7677 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 27.464 _cell_measurement_theta_min 2.621 _cell_volume 2218.2(2) _computing_cell_refinement DENZO _computing_data_collection COLLECT _computing_data_reduction DENZO _computing_molecular_graphics SHELXTL/PC _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi + omega - scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0452 _diffrn_reflns_av_unetI/netI 0.0369 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 7677 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.464 _diffrn_reflns_theta_min 2.621 _exptl_absorpt_coefficient_mu 0.828 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5912 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour vine-red _exptl_crystal_density_diffrn 1.621 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1108 _exptl_crystal_size_max 0.032 _exptl_crystal_size_mid 0.032 _exptl_crystal_size_min 0.028 _refine_diff_density_max 0.334 _refine_diff_density_min -0.423 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.167 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 204 _refine_ls_number_reflns 2529 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.167 _refine_ls_R_factor_all 0.0542 _refine_ls_R_factor_gt 0.0461 _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^)+(0.0218P)^2^+6.3474P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0932 _refine_ls_wR_factor_ref 0.0967 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2288 _reflns_number_total 2529 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file chem.202401545.cif _cod_data_source_block FO5742_4 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1573831 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.974 _shelx_estimated_absorpt_t_max 0.977 _shelx_res_file ; TITL c2c in C2/c fo5742.res created by SHELXL-2019/1 at 16:04:31 on 31-Mar-2023 CELL 0.71073 22.2654 8.2992 12.0801 90.000 96.432 90.000 ZERR 4.00 0.0009 0.0005 0.0007 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O CO UNIT 104 72 16 24 4 L.S. 8 BOND $H FMAP 2 ACTA PLAN 20 OMIT 2 0 0 TEMP -140 SIZE 0.032 0.032 0.028 REM COLOR:vine-red WGHT 0.021800 6.347400 FVAR 0.11275 CO1 5 0.500000 0.510261 0.250000 10.50000 0.01971 0.02782 = 0.01123 0.00000 0.00518 0.00000 O1 4 0.425467 0.401851 0.208421 11.00000 0.02103 0.03111 = 0.01432 -0.00118 0.00631 -0.00184 O2 4 0.638262 1.097543 0.698470 11.00000 0.03259 0.03642 = 0.01393 -0.00625 0.00417 -0.00017 O3 4 0.685709 1.099177 0.551500 11.00000 0.03156 0.04766 = 0.02220 -0.00739 0.00954 -0.01411 N1 3 0.473799 0.626360 0.381855 11.00000 0.02122 0.02188 = 0.01076 0.00250 0.00253 0.00100 N2 3 0.644646 1.053230 0.603160 11.00000 0.02349 0.02732 = 0.01379 -0.00105 0.00188 0.00164 C1 1 0.378774 0.398144 0.265796 11.00000 0.02059 0.02434 = 0.01521 0.00530 0.00264 0.00457 C2 1 0.329060 0.301620 0.226931 11.00000 0.02339 0.03018 = 0.01780 0.00108 0.00184 -0.00057 H2 2 0.331060 0.243454 0.163626 11.00000 0.03602 C3 1 0.279323 0.288749 0.284185 11.00000 0.01770 0.03624 = 0.02201 0.00402 0.00008 -0.00007 H3 2 0.245414 0.221746 0.256273 11.00000 0.02895 C4 1 0.276687 0.373616 0.383703 11.00000 0.01802 0.03943 = 0.02324 0.00395 0.00783 0.00117 H4 2 0.243023 0.367772 0.424159 11.00000 0.02205 C5 1 0.323629 0.470163 0.422941 11.00000 0.02381 0.03268 = 0.01675 0.00248 0.00612 0.00361 H5 2 0.323497 0.528980 0.488934 11.00000 0.01692 C6 1 0.376017 0.487236 0.366739 11.00000 0.01940 0.02434 = 0.01548 0.00338 0.00387 0.00285 C7 1 0.421778 0.592323 0.417336 11.00000 0.02253 0.02679 = 0.01164 0.00201 0.00348 0.00403 H7 2 0.411572 0.642727 0.484744 11.00000 0.02283 C8 1 0.514075 0.736404 0.442048 11.00000 0.02031 0.02225 = 0.01095 0.00130 0.00234 0.00328 C9 1 0.509474 0.788114 0.551383 11.00000 0.02021 0.02617 = 0.01303 0.00276 0.00450 0.00177 H9 2 0.477662 0.751813 0.587423 11.00000 0.02229 C10 1 0.551993 0.890826 0.603837 11.00000 0.02466 0.02517 = 0.00960 0.00094 0.00280 0.00450 H10 2 0.549361 0.923752 0.679335 11.00000 0.02379 C11 1 0.599242 0.944032 0.547733 11.00000 0.02063 0.02455 = 0.01283 0.00046 -0.00031 0.00170 C12 1 0.604594 0.897361 0.439308 11.00000 0.02211 0.02985 = 0.01431 0.00073 0.00645 -0.00067 H12 2 0.635406 0.929935 0.402991 11.00000 0.01626 C13 1 0.562201 0.793252 0.387466 11.00000 0.02167 0.03099 = 0.01105 -0.00174 0.00553 0.00200 H13 2 0.566082 0.762280 0.313893 11.00000 0.03196 HKLF 4 REM c2c in C2/c REM wR2 = 0.0967, GooF = S = 1.167, Restrained GooF = 1.167 for all data REM R1 = 0.0461 for 2288 Fo > 4sig(Fo) and 0.0542 for all 2529 data REM 204 parameters refined using 0 restraints END WGHT 0.0200 6.3864 REM Highest difference peak 0.334, deepest hole -0.423, 1-sigma level 0.067 Q1 1 0.3123 0.2937 0.2731 11.00000 0.05 0.33 Q2 1 0.5413 0.5171 0.2312 11.00000 0.05 0.31 Q3 1 0.3512 0.5054 0.3838 11.00000 0.05 0.31 Q4 1 0.5789 0.9183 0.5839 11.00000 0.05 0.31 Q5 1 0.3995 0.5130 0.3849 11.00000 0.05 0.29 Q6 1 0.5481 0.7307 0.4262 11.00000 0.05 0.28 Q7 1 0.5055 0.6328 0.2601 11.00000 0.05 0.28 Q8 1 0.5973 0.9384 0.4954 11.00000 0.05 0.28 Q9 1 0.4546 0.5925 0.4017 11.00000 0.05 0.27 Q10 1 0.5109 0.7673 0.4905 11.00000 0.05 0.26 Q11 1 0.6101 1.0052 0.5657 11.00000 0.05 0.25 Q12 1 0.5307 0.8083 0.4054 11.00000 0.05 0.25 Q13 1 0.4909 0.3876 0.2391 11.00000 0.05 0.25 Q14 1 0.4812 0.6265 0.3290 11.00000 0.05 0.25 Q15 1 0.3995 0.4049 0.2359 11.00000 0.05 0.24 Q16 1 0.4903 0.6863 0.4097 11.00000 0.05 0.24 Q17 1 0.5807 0.8453 0.4146 11.00000 0.05 0.23 Q18 1 0.3749 0.4830 0.3209 11.00000 0.05 0.23 Q19 1 0.3773 0.4266 0.3414 11.00000 0.05 0.22 Q20 1 0.3501 0.3796 0.2520 11.00000 0.05 0.22 ; _shelx_res_checksum 21841 _shelx_hkl_file ; 0 0 2 43.96 0.82 0 0 -2 44.68 0.86 0 0 3 0.09 0.07 0 0 -3 0.11 0.09 0 0 4 6.00 0.20 0 0 -4 5.52 0.16 0 0 5 -0.08 0.10 0 0 -5 0.17 0.10 0 0 6 841.93 18.48 0 0 -6 851.30 15.19 0 0 7 -0.04 0.12 0 0 -7 0.08 0.14 0 0 8 5.10 0.37 0 0 -8 5.39 0.23 0 0 -9 0.10 0.15 0 0 10 7.49 0.47 0 0 -10 7.17 0.44 0 0 11 0.50 0.33 0 0 -11 0.64 0.27 0 0 12 10.09 0.61 0 0 -12 9.72 0.62 0 0 13 0.05 0.33 0 0 -13 0.18 0.31 0 0 14 13.53 0.87 0 0 -14 13.79 0.82 0 0 15 1.71 0.42 0 0 -15 0.42 0.36 0 2 -15 1.55 0.37 0 -2 15 0.64 0.40 0 2 -14 9.89 0.50 0 -2 14 13.00 0.91 0 2 -13 11.62 0.48 0 -2 13 14.77 0.83 0 2 -12 26.61 0.87 0 -2 12 26.45 1.18 0 2 -11 6.21 0.32 0 -2 11 6.76 0.53 0 2 -10 11.59 0.42 0 -2 10 13.34 0.47 0 2 -9 10.40 0.30 0 -2 9 10.82 0.40 0 2 -8 33.46 0.89 0 -2 8 34.00 0.77 0 2 -7 5.93 0.20 0 -2 7 5.88 0.20 0 2 -6 68.86 1.33 0 -2 6 70.51 1.43 0 2 -5 35.15 0.63 0 -2 5 33.89 0.72 0 2 -4 5.85 0.27 0 -2 4 5.62 0.20 0 2 -3 73.47 1.23 0 -2 3 74.66 1.24 0 2 -2 24.63 0.54 0 -2 2 23.82 0.43 0 2 -1 340.99 6.25 0 -2 1 348.93 6.50 0 2 0 233.82 7.15 0 -2 0 260.64 5.76 0 2 1 307.60 9.43 0 -2 -1 320.50 7.20 0 2 2 25.76 0.65 0 -2 -2 24.27 0.82 0 2 3 75.28 1.70 0 -2 -3 74.57 1.80 0 2 4 5.51 0.19 0 -2 -4 5.36 0.23 0 2 5 35.95 0.89 0 -2 -5 34.90 0.93 0 2 6 70.94 1.69 0 -2 -6 68.61 2.37 0 2 7 6.79 0.33 0 -2 -7 5.80 0.25 0 2 8 34.93 0.90 0 -2 -8 38.50 1.42 0 2 9 10.86 0.38 0 -2 -9 10.28 0.53 0 2 10 11.79 0.62 0 -2 -10 12.66 0.66 0 2 11 7.03 0.49 0 -2 -11 7.18 0.54 0 2 12 30.73 1.29 0 -2 -12 26.84 1.27 0 2 13 14.25 0.81 0 -2 -13 14.01 0.78 0 2 14 11.64 0.76 0 -2 -14 9.01 0.69 0 -2 -15 1.74 0.35 0 -4 14 2.56 0.47 0 -4 13 6.23 0.63 0 4 -12 22.31 0.94 0 -4 12 18.60 1.22 0 4 -11 0.17 0.15 0 -4 11 0.42 0.40 0 4 -10 59.74 1.57 0 -4 10 62.00 1.86 0 4 -9 11.76 0.58 0 4 -8 24.59 0.60 0 -4 8 25.66 0.65 0 4 -7 13.89 0.37 0 -4 7 14.15 0.39 0 4 -6 14.12 0.66 0 -4 6 14.35 0.37 0 4 -5 0.49 0.13 0 -4 5 0.55 0.06 0 4 -4 53.45 1.43 0 -4 4 53.46 1.25 0 4 -3 21.59 0.67 0 -4 3 19.67 0.64 0 4 -2 19.56 0.82 0 -4 2 18.20 0.37 0 4 -1 3.20 0.31 0 -4 1 1.93 0.09 0 -4 0 5.18 0.25 0 4 1 2.07 0.16 0 -4 -1 1.80 0.14 0 4 2 20.59 0.78 0 -4 -2 18.15 0.53 0 4 3 22.90 0.65 0 -4 -3 22.40 0.58 0 4 4 47.56 1.69 0 -4 -4 54.00 1.84 0 4 5 1.24 0.29 0 -4 -5 1.10 0.22 0 -4 -6 17.86 0.75 0 4 7 14.51 0.51 0 -4 -7 15.94 0.67 0 4 8 27.47 0.74 0 -4 -8 25.64 1.05 0 4 9 10.33 0.62 0 -4 -9 10.30 0.59 0 -4 -10 68.94 2.51 0 -4 -11 0.50 0.35 0 -4 -12 25.44 1.21 0 -4 -13 6.97 0.58 0 -4 -14 1.02 0.37 0 -6 12 10.70 0.99 0 -6 11 13.49 1.09 0 -6 10 12.96 0.60 0 6 -9 4.99 0.40 0 -6 9 6.77 0.44 0 6 -8 69.71 2.73 0 -6 8 67.16 2.17 0 6 -7 31.40 1.39 0 -6 7 35.37 1.33 0 6 -6 0.54 0.21 0 -6 6 0.13 0.39 0 6 -5 41.45 1.70 0 -6 5 43.38 2.14 0 6 -4 4.22 0.37 0 -6 4 5.27 0.36 0 -6 3 13.11 0.57 0 -6 2 29.35 0.73 0 -6 1 0.19 0.09 0 -6 0 35.20 0.96 0 6 1 0.34 0.24 0 -6 -1 0.04 0.12 0 6 2 31.65 1.26 0 -6 -2 30.11 1.10 0 6 3 14.81 0.78 0 -6 -3 16.06 0.66 0 6 4 6.48 0.49 0 -6 -4 5.23 0.36 0 -6 -5 44.51 1.65 0 6 6 0.71 0.35 0 -6 -6 -0.38 0.24 0 6 7 35.80 1.58 0 -6 -7 43.56 1.68 0 -6 -8 76.46 2.82 0 6 9 5.59 0.46 0 -6 -9 6.06 0.47 0 -6 -10 14.59 0.85 0 -6 -11 19.70 1.15 0 6 12 12.99 0.95 0 -6 -12 14.57 0.90 0 -8 9 1.85 0.51 0 -8 8 9.82 0.79 0 -8 7 0.79 0.49 0 -8 6 7.02 0.48 0 -8 5 7.96 0.50 0 -8 4 0.25 0.33 0 -8 3 48.94 1.68 0 -8 2 8.04 0.47 0 8 -1 23.19 1.17 0 -8 1 21.06 0.88 0 -8 0 24.24 0.96 0 8 1 27.77 1.39 0 -8 -1 24.55 0.82 0 8 2 6.62 0.54 0 -8 -2 7.80 0.37 0 -8 -3 59.16 1.72 0 -8 -4 1.56 0.28 0 8 5 11.42 0.76 0 -8 -5 11.91 0.66 0 -8 -6 10.96 0.65 0 8 7 1.08 0.40 0 -8 -7 0.86 0.29 0 -8 -8 11.85 0.83 0 -8 -9 3.78 0.44 0 -8 -10 7.20 0.60 0 -10 5 1.40 0.39 0 -10 4 4.39 0.49 0 -10 3 0.64 0.37 0 -10 2 15.33 0.83 0 -10 1 1.96 0.62 0 -10 0 36.42 1.42 0 -10 -1 1.80 0.37 0 -10 -2 15.99 1.20 0 10 3 0.36 0.49 0 -10 -3 1.85 0.55 0 -10 -4 8.28 0.81 0 -10 -5 1.90 0.47 1 -9 -8 3.80 0.46 1 -9 -7 4.69 0.49 -1 9 7 5.10 0.64 1 -9 -6 16.64 1.01 -1 9 6 18.10 1.08 1 -9 -5 4.40 0.37 -1 9 5 4.51 0.55 1 -9 -4 14.08 0.60 1 -9 -3 12.17 0.52 -1 9 3 11.37 0.77 1 -9 -2 4.96 0.63 -1 9 2 3.16 0.53 1 -9 -1 9.54 0.91 1 -9 0 14.57 1.04 1 -9 1 0.09 0.34 1 -9 2 21.76 0.85 1 -9 3 3.73 0.42 1 -9 4 2.81 0.64 1 -9 5 6.29 0.43 1 -9 6 2.30 0.43 1 -9 7 -0.01 0.37 1 -9 8 8.52 0.78 1 -7 -11 2.53 0.49 -1 7 11 1.72 0.49 1 -7 -10 4.42 0.48 -1 7 10 5.24 0.63 1 -7 -9 0.59 0.35 1 -7 -8 18.83 0.92 1 -7 -7 32.60 1.31 -1 7 7 32.47 1.50 1 -7 -6 18.35 0.83 -1 7 6 15.32 0.91 1 -7 -5 1.27 0.26 1 -7 -3 32.67 1.21 -1 7 3 35.34 1.58 1 -7 -2 0.66 0.18 1 -7 -1 8.97 0.36 1 -7 0 67.89 1.76 1 -7 1 -0.03 0.10 1 -7 2 16.50 0.43 1 -7 3 27.02 0.97 1 -7 4 0.75 0.29 1 -7 5 1.80 0.32 -1 7 -5 3.16 0.36 1 -7 6 8.59 0.52 -1 7 -6 10.43 0.62 1 -7 7 9.63 0.52 -1 7 -7 11.63 0.70 1 -7 8 15.22 0.70 -1 7 -8 16.71 0.84 1 -7 9 9.37 0.54 1 -7 10 13.36 1.00 1 -7 11 2.31 0.52 1 -5 -13 8.85 0.74 -1 5 13 7.32 0.76 1 -5 -12 24.89 1.39 -1 5 12 22.08 1.27 1 -5 -11 9.20 0.59 -1 5 11 7.48 0.68 1 -5 -10 19.95 1.00 -1 5 10 20.47 1.10 1 -5 -9 3.25 0.39 -1 5 9 2.45 0.40 1 -5 -8 6.92 0.48 -1 5 8 5.73 0.51 1 -5 -7 13.89 0.67 1 -5 -6 2.26 0.27 1 -5 -5 15.47 0.70 1 -5 -4 17.30 0.48 1 -5 -3 0.55 0.17 -1 5 3 0.84 0.14 1 -5 -2 0.70 0.17 -1 5 2 0.82 0.13 1 -5 -1 3.50 0.22 1 -5 0 33.05 0.76 1 -5 1 3.26 0.22 1 -5 2 62.15 1.36 -1 5 -2 70.17 2.63 1 -5 3 10.83 0.37 -1 5 -3 12.71 0.64 1 -5 4 51.26 1.41 -1 5 -4 52.63 2.04 1 -5 5 0.16 0.14 -1 5 -5 0.67 0.23 1 -5 6 39.89 1.40 -1 5 -6 37.92 1.13 1 -5 7 3.31 0.14 -1 5 -7 4.81 0.40 1 -5 8 4.33 0.37 -1 5 -8 4.14 0.39 1 -5 9 4.14 0.33 -1 5 -9 3.65 0.35 1 -5 10 19.39 0.75 1 -5 11 0.53 0.39 -1 5 -11 1.47 0.32 1 -5 12 2.90 0.52 1 -5 13 0.31 0.49 1 -3 -15 1.80 0.46 1 -3 -14 10.22 0.72 1 -3 -13 9.00 0.62 1 -3 -12 5.82 0.49 1 -3 -10 40.54 1.60 -1 3 10 35.31 1.45 1 -3 -9 1.82 0.29 -1 3 9 1.73 0.19 1 -3 -8 28.08 1.10 -1 3 8 27.64 1.07 1 -3 -7 8.56 0.46 -1 3 7 8.03 0.37 1 -3 -6 18.90 0.74 -1 3 6 19.86 0.74 1 -3 -5 7.12 0.42 -1 3 5 6.79 0.23 1 -3 -4 14.38 0.34 -1 3 4 15.86 0.43 1 -3 -3 30.78 1.07 -1 3 3 35.07 0.88 1 -3 -2 29.48 0.65 -1 3 2 29.98 1.04 1 -3 -1 5.85 0.33 -1 3 1 5.73 0.21 1 -3 0 77.53 1.86 1 -3 1 9.30 0.19 -1 3 -1 8.78 0.31 1 -3 2 19.07 0.55 -1 3 -2 18.96 0.77 1 -3 3 0.88 0.07 -1 3 -3 0.95 0.12 1 -3 4 34.90 0.66 -1 3 -4 34.09 0.76 1 -3 5 27.29 0.62 -1 3 -5 27.65 0.62 1 -3 6 64.89 1.40 -1 3 -6 63.48 1.31 1 -3 7 12.94 0.36 -1 3 -7 13.30 0.34 1 -3 8 13.27 0.37 -1 3 -8 13.33 0.35 1 -3 9 0.52 0.29 -1 3 -9 0.85 0.13 1 -3 10 18.53 0.69 -1 3 -10 19.70 0.52 1 -3 11 0.45 0.22 -1 3 -11 0.16 0.17 1 -3 12 22.78 1.24 -1 3 -12 26.85 0.86 1 -3 13 0.32 0.34 -1 3 -13 1.23 0.24 1 -3 14 12.63 0.94 1 -1 -15 3.22 0.48 -1 1 15 3.42 0.47 -1 1 14 -0.01 0.35 1 -1 -13 0.99 0.35 -1 1 13 -0.58 0.31 1 -1 -12 7.88 0.58 -1 1 12 8.92 0.60 1 -1 -11 1.10 0.30 1 -1 -10 24.50 1.00 1 -1 -9 -0.62 0.24 -1 1 9 0.22 0.25 1 -1 -8 117.21 2.83 -1 1 8 121.70 2.91 1 -1 -7 0.12 0.15 -1 1 7 0.58 0.12 1 -1 -6 252.05 4.73 -1 1 6 253.09 4.66 1 -1 -5 45.09 0.89 -1 1 5 46.12 0.89 1 -1 -4 169.79 3.17 -1 1 4 167.66 3.07 1 -1 -3 124.15 2.85 -1 1 3 122.95 2.28 1 -1 -2 352.11 6.31 -1 1 2 357.38 6.40 1 -1 -1 5.19 0.21 -1 1 1 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-2 -5 1.56 0.51 22 2 6 14.75 0.89 -22 -2 -6 16.25 1.17 22 2 7 0.30 0.33 -22 -2 -8 5.76 0.73 -22 -4 9 5.99 0.51 -22 -4 8 7.99 0.55 -22 -4 7 1.02 0.28 22 4 -6 16.03 1.14 -22 -4 6 15.73 1.28 22 4 -5 0.51 0.38 -22 -4 5 -0.39 0.29 -22 -4 4 20.34 0.84 22 4 -3 14.57 0.87 -22 -4 3 14.15 1.00 22 4 -2 21.06 1.14 -22 -4 2 23.28 1.42 22 4 -1 3.03 0.40 -22 -4 1 3.73 0.34 22 4 0 7.97 0.59 -22 -4 0 8.15 0.52 22 4 1 -0.25 0.27 -22 -4 -1 -0.05 0.38 22 4 2 11.07 0.68 -22 -4 -2 10.38 0.57 22 4 3 2.61 0.37 -22 -4 -3 2.17 0.38 -22 -4 -4 6.27 0.48 -22 -4 -6 9.56 0.80 -22 -6 6 2.24 0.44 -22 -6 5 0.12 0.33 -22 -6 4 11.71 0.68 -22 -6 3 0.52 0.32 -22 -6 2 14.22 1.22 -22 -6 1 1.53 0.33 -22 -6 -1 2.89 0.41 -22 -6 -2 0.65 0.72 -22 -6 -3 0.70 0.35 23 -5 -7 6.90 0.72 23 -5 -6 6.62 0.46 23 -5 -5 0.47 0.51 23 -5 -4 5.52 0.72 -23 5 4 3.79 0.67 23 -5 -3 1.10 0.54 -23 5 3 0.10 0.61 23 -5 -2 12.65 0.90 -23 5 2 8.99 1.01 23 -5 -1 1.69 0.47 -23 5 1 3.23 0.61 -23 5 0 23.95 1.64 -23 5 -1 -0.39 0.54 23 -5 2 27.59 1.78 -23 5 -2 28.83 1.92 23 -5 4 2.46 0.63 -23 5 -4 3.03 0.66 23 -3 -9 1.21 0.40 23 -3 -8 8.08 0.50 23 -3 -7 1.48 0.27 23 -3 -6 2.69 0.55 -23 3 5 0.51 0.50 23 -3 -4 12.77 0.94 -23 3 4 11.04 0.88 23 -3 -3 13.70 0.95 -23 3 3 10.00 0.92 23 -3 -2 7.49 0.68 -23 3 2 6.92 0.66 23 -3 -1 1.32 0.52 -23 3 1 -0.04 0.47 23 -3 0 13.49 0.92 -23 3 0 9.74 0.82 23 -3 1 2.54 0.44 -23 3 -1 1.29 0.55 23 -3 2 0.94 0.42 -23 3 -2 2.71 0.62 23 -3 3 6.09 0.69 -23 3 -3 8.19 0.84 23 -3 5 8.16 0.74 -23 3 -5 9.86 0.94 23 -3 6 7.81 0.80 -23 3 -6 10.48 1.07 23 -1 -10 22.05 1.03 23 -1 -9 0.33 0.38 23 -1 -8 10.01 0.84 -23 1 8 8.15 0.70 23 -1 -7 -0.41 0.35 23 -1 -6 33.19 1.95 -23 1 6 29.77 1.05 23 -1 -5 4.73 0.56 -23 1 5 5.48 0.39 23 -1 -4 0.35 0.36 -23 1 4 0.28 0.30 -23 1 3 4.66 0.37 23 -1 -2 35.44 1.63 -23 1 2 34.80 1.19 23 -1 -1 -0.07 0.40 -23 1 1 0.10 0.42 23 -1 0 41.93 2.08 -23 1 0 45.17 1.45 23 -1 1 40.26 2.08 -23 1 -1 42.42 1.32 23 -1 2 1.07 0.37 -23 1 -2 1.96 0.58 23 -1 3 2.35 0.49 -23 1 -3 4.15 0.62 -23 1 -4 18.48 1.26 23 -1 5 0.76 0.49 -23 1 -5 0.11 0.53 23 -1 6 13.80 1.01 -23 1 -6 21.56 1.55 23 -1 7 6.77 0.68 -23 1 -7 7.77 1.01 23 1 -10 20.96 0.91 -23 -1 10 18.88 1.44 23 1 -9 0.21 0.28 23 1 -8 10.63 0.95 -23 -1 8 9.34 0.86 23 1 -7 -0.05 0.42 -23 -1 7 -1.70 0.46 23 1 -6 29.11 1.71 -23 -1 6 28.76 1.53 -23 -1 5 6.40 0.65 23 1 -4 1.11 0.39 -23 -1 4 0.90 0.38 23 1 -3 4.85 0.53 -23 -1 3 5.37 0.39 23 1 -2 33.72 1.77 -23 -1 2 35.19 1.23 23 1 -1 0.10 0.32 -23 -1 1 2.19 0.48 23 1 0 51.05 2.27 -23 -1 0 49.07 1.55 23 1 1 46.09 2.11 -23 -1 -1 43.97 1.49 23 1 2 1.50 0.41 -23 -1 -2 0.63 0.25 23 1 3 1.49 0.48 -23 -1 -3 3.18 0.54 23 1 4 20.63 1.12 -23 -1 -4 19.81 1.25 -23 -1 -5 1.12 0.54 23 1 6 16.63 1.06 -23 -1 -6 23.36 1.58 23 1 7 6.74 0.59 -23 -1 -7 10.97 1.05 23 3 -9 1.54 0.33 23 3 -8 10.84 0.85 -23 -3 8 7.26 0.49 23 3 -7 2.18 0.49 -23 -3 7 1.21 0.31 23 3 -6 3.84 0.59 -23 -3 6 4.59 0.36 23 3 -5 2.29 0.45 -23 -3 5 0.66 0.27 23 3 -4 8.61 0.76 -23 -3 4 8.41 0.47 -23 -3 3 11.62 0.93 23 3 -2 5.21 0.48 -23 -3 2 5.57 0.41 -23 -3 1 1.83 0.54 23 3 0 14.34 0.93 -23 -3 0 11.32 0.42 23 3 1 1.19 0.35 -23 -3 -1 1.65 0.33 -23 -3 -3 4.45 0.42 23 3 4 0.81 0.33 -23 -3 -4 2.39 0.52 23 3 5 7.03 0.58 -23 -3 -5 5.91 0.69 -23 -3 -6 7.75 0.79 -23 -5 7 6.00 0.61 -23 -5 6 5.37 0.46 -23 -5 5 2.23 0.37 23 5 -4 3.92 0.54 -23 -5 4 4.87 0.42 23 5 -3 -0.01 0.37 -23 -5 3 0.75 0.29 23 5 -2 12.38 0.92 -23 -5 2 8.60 0.57 23 5 -1 1.87 0.35 -23 -5 1 0.66 0.63 23 5 0 23.44 1.42 -23 -5 0 24.77 1.68 23 5 1 -0.28 0.25 -23 -5 -1 -0.25 0.27 -23 -5 -2 26.31 1.20 -23 -5 -3 10.05 0.61 -23 -5 -4 2.61 0.42 24 -4 -7 4.39 0.40 24 -4 -6 5.00 0.63 24 -4 -5 5.48 0.63 -24 4 5 3.46 0.55 24 -4 -4 4.63 0.69 -24 4 4 4.22 0.69 -24 4 3 0.83 0.48 24 -4 -2 6.28 0.67 -24 4 2 8.35 0.83 -24 4 1 1.74 0.60 24 -4 0 16.03 1.05 -24 4 0 11.22 1.08 24 -4 3 0.33 0.53 -24 4 -3 1.47 0.59 24 -4 4 0.33 0.41 -24 4 -4 0.88 0.58 24 -2 -9 -0.23 0.30 24 -2 -8 13.59 0.74 -24 2 6 4.15 0.54 -24 2 5 3.02 0.53 24 -2 -4 7.63 0.70 -24 2 4 7.47 0.72 24 -2 -3 3.29 0.54 -24 2 3 0.92 0.49 24 -2 -1 3.86 0.55 -24 2 1 4.21 0.56 24 -2 0 12.80 0.88 -24 2 0 12.83 0.92 24 -2 1 1.07 0.40 -24 2 -1 0.19 0.49 24 -2 2 17.26 1.19 -24 2 -2 20.66 1.36 24 -2 3 17.83 1.24 -24 2 -3 18.24 1.34 24 -2 5 2.53 0.55 -24 2 -5 0.20 0.60 24 -2 6 7.40 0.79 -24 2 -6 6.85 0.87 24 0 -10 8.66 0.51 24 0 -9 -0.31 0.27 -24 0 9 1.87 0.50 24 0 -8 7.87 0.86 -24 0 8 8.04 0.85 24 0 -7 2.11 0.49 -24 0 7 0.62 0.48 24 0 -6 0.74 0.36 -24 0 6 0.80 0.44 24 0 -5 -0.92 0.31 24 0 -4 37.41 1.76 -24 0 4 35.52 1.74 24 0 -3 -0.43 0.37 -24 0 3 0.10 0.26 24 0 -2 15.07 1.00 -24 0 2 18.35 1.09 24 0 -1 0.28 0.39 -24 0 1 0.75 0.28 24 0 0 0.64 0.42 -24 0 0 0.88 0.32 24 0 1 -0.16 0.45 -24 0 -1 -0.24 0.44 24 0 2 78.49 3.35 -24 0 -2 90.58 4.09 -24 0 -3 -0.15 0.49 24 0 4 25.39 1.50 -24 0 -4 27.30 1.69 24 0 5 0.76 0.47 -24 0 -5 1.20 0.59 24 0 6 10.80 0.94 -24 0 -6 17.20 1.24 24 2 -9 0.58 0.24 -24 -2 9 0.26 0.59 24 2 -8 11.78 0.91 -24 -2 8 11.88 1.02 24 2 -7 1.95 0.46 -24 -2 7 0.74 0.54 -24 -2 6 5.18 0.75 24 2 -5 2.04 0.42 -24 -2 5 2.78 0.58 24 2 -4 9.26 0.72 -24 -2 4 8.49 0.81 24 2 -3 0.07 0.38 24 2 -2 9.30 0.71 -24 -2 2 8.96 0.48 24 2 -1 4.06 0.49 -24 -2 1 4.38 0.38 24 2 0 14.74 0.94 -24 -2 0 14.53 0.66 24 2 1 1.10 0.43 -24 -2 -1 0.29 0.26 24 2 2 15.35 0.97 -24 -2 -2 19.35 0.78 24 2 3 16.62 1.10 -24 -2 -3 20.77 1.33 24 2 4 -0.60 0.33 -24 -2 -4 1.28 0.51 -24 -2 -5 2.76 0.56 24 2 6 5.91 0.58 -24 -2 -6 5.62 0.79 24 4 -7 4.15 0.56 -24 -4 7 5.51 0.79 24 4 -6 4.60 0.67 -24 -4 6 6.85 0.84 24 4 -5 2.09 0.49 -24 -4 5 3.08 0.58 24 4 -4 3.76 0.51 -24 -4 4 7.36 0.83 -24 -4 3 0.76 0.63 24 4 -2 5.97 0.65 -24 -4 2 7.84 0.94 24 4 -1 3.28 0.49 -24 -4 1 4.84 0.70 24 4 0 18.60 1.13 -24 -4 0 13.11 1.05 24 4 1 0.74 0.33 -24 -4 -1 1.31 0.41 -24 -4 -2 2.16 0.37 24 4 3 1.60 0.39 25 -5 -4 1.56 0.47 25 -5 -3 0.38 0.49 -25 5 3 0.19 0.59 -25 5 2 0.47 0.52 25 -5 -1 1.85 0.57 -25 5 1 3.90 0.76 25 -3 -8 8.93 0.58 25 -3 -7 1.79 0.41 25 -3 -6 8.86 0.79 -25 3 5 0.22 0.53 25 -3 -4 8.56 0.82 -25 3 4 10.10 0.95 25 -3 -3 0.18 0.40 -25 3 3 0.37 0.49 -25 3 2 -0.10 0.44 25 -3 -1 0.58 0.40 -25 3 1 2.32 0.53 25 -3 0 9.82 0.81 -25 3 0 11.33 0.99 25 -3 1 5.62 0.68 -25 3 -1 4.88 0.70 25 -3 2 32.22 2.01 -25 3 -2 33.55 2.06 25 -3 3 21.90 1.36 -25 3 -3 21.16 1.64 25 -3 4 -0.37 0.51 -25 3 -4 1.71 0.64 25 -1 -9 0.92 0.33 25 -1 -8 2.43 0.51 25 -1 -7 0.83 0.49 -25 1 7 3.17 0.52 25 -1 -6 11.63 0.97 -25 1 6 8.81 0.58 25 -1 -5 1.72 0.45 -25 1 5 1.57 0.31 -25 1 4 11.76 0.60 25 -1 -3 -0.28 0.44 -25 1 3 0.90 0.30 -25 1 2 15.02 0.68 25 -1 -1 1.21 0.43 -25 1 1 3.79 0.36 25 -1 0 55.87 2.61 -25 1 0 56.54 2.65 25 -1 1 4.33 0.57 -25 1 -1 8.91 0.83 25 -1 2 10.54 0.86 -25 1 -2 9.67 0.90 25 -1 3 2.24 0.51 -25 1 -3 3.40 0.65 25 -1 4 12.85 0.99 -25 1 -4 14.62 1.14 -25 1 -5 4.03 0.67 25 -1 6 11.20 0.97 -25 1 -6 14.87 1.21 25 1 -9 3.18 0.50 25 1 -8 7.91 0.79 -25 -1 8 6.21 0.76 25 1 -7 1.36 0.50 -25 -1 7 0.92 0.52 25 1 -6 12.48 0.95 -25 -1 6 12.41 0.96 25 1 -5 1.97 0.52 -25 -1 5 0.73 0.50 25 1 -3 1.56 0.39 -25 -1 3 1.43 0.48 25 1 -2 12.50 0.85 -25 -1 2 13.05 0.66 25 1 -1 3.30 0.51 -25 -1 1 3.25 0.35 25 1 0 49.83 2.34 -25 -1 0 53.81 1.73 25 1 1 8.01 0.73 -25 -1 -1 8.42 0.48 25 1 2 7.08 0.68 -25 -1 -2 7.50 0.77 25 1 3 1.72 0.43 -25 -1 -3 2.81 0.59 25 1 4 10.66 0.79 -25 -1 -4 13.53 1.07 -25 -1 -5 2.20 0.65 25 1 6 14.29 1.01 -25 -1 -6 13.25 1.07 25 3 -8 8.99 0.76 25 3 -7 2.14 0.51 -25 -3 7 2.54 0.64 25 3 -6 10.97 0.88 -25 -3 6 13.75 1.21 25 3 -5 -0.63 0.33 -25 -3 5 1.24 0.59 25 3 -4 13.82 1.04 -25 -3 4 14.22 1.13 25 3 -3 2.33 0.44 -25 -3 3 2.53 0.55 25 3 -2 0.94 0.37 -25 -3 2 0.11 0.52 25 3 -1 0.73 0.38 -25 -3 1 1.27 0.53 25 3 0 12.24 0.91 -25 -3 0 13.04 0.70 25 3 1 3.03 0.48 -25 -3 -1 5.51 0.42 25 3 2 31.76 1.93 -25 -3 -2 32.25 1.29 25 3 3 19.17 1.13 -25 -3 -3 22.23 1.44 25 3 4 1.40 0.39 25 5 -4 0.21 0.39 -25 -5 4 1.67 0.70 25 5 -3 0.75 0.36 -25 -5 3 1.36 0.58 25 5 -1 2.75 0.45 -25 -5 1 1.60 0.69 25 5 0 1.50 0.34 -25 -5 -1 2.75 0.68 26 -4 -5 1.69 0.52 26 -4 -4 4.22 0.62 -26 4 4 2.38 0.52 -26 4 3 2.55 0.55 26 -4 -2 1.56 0.59 -26 4 2 4.15 0.65 -26 4 1 1.44 0.54 26 -4 0 -0.51 0.50 -26 4 0 0.03 0.53 26 -4 1 1.99 0.55 -26 4 -1 3.33 0.63 26 -2 -7 -0.05 0.48 26 -2 -6 9.36 0.90 -26 2 6 7.03 0.61 26 -2 -5 1.19 0.51 -26 2 5 -0.71 0.46 26 -2 -4 2.54 0.48 26 -2 -3 2.66 0.54 -26 2 3 0.12 0.50 26 -2 -2 15.22 1.11 -26 2 2 14.63 1.21 26 -2 -1 1.48 0.47 -26 2 1 0.33 0.44 26 -2 0 16.83 1.12 -26 2 0 16.24 1.22 26 -2 1 -0.63 0.40 -26 2 -1 2.02 0.64 26 -2 2 8.80 0.83 -26 2 -2 8.84 0.96 26 -2 3 0.30 0.42 -26 2 -3 2.51 0.64 -26 2 -4 19.84 1.51 26 0 -8 16.83 1.30 -26 0 8 21.18 1.41 -26 0 7 -1.19 0.52 -26 0 6 11.09 0.93 26 0 -5 0.39 0.48 -26 0 5 -2.17 0.44 -26 0 4 16.04 1.07 26 0 -3 0.30 0.38 26 0 -2 29.58 1.85 -26 0 2 25.68 1.06 26 0 -1 0.29 0.47 -26 0 1 0.58 0.45 26 0 0 2.87 0.45 -26 0 0 3.03 0.54 26 0 1 1.38 0.35 -26 0 -1 0.51 0.48 26 0 3 1.80 0.43 -26 0 -3 0.47 0.58 26 0 4 8.09 0.78 -26 0 -4 9.88 0.95 26 0 5 1.03 0.47 26 2 -7 -0.77 0.43 -26 -2 6 11.03 0.95 26 2 -5 -0.11 0.34 -26 -2 5 1.29 0.50 26 2 -4 1.26 0.46 -26 -2 4 0.79 0.52 26 2 -3 0.42 0.35 -26 -2 2 18.08 1.19 26 2 -1 2.69 0.47 -26 -2 1 1.80 0.45 26 2 0 14.61 1.08 -26 -2 0 16.16 0.84 26 2 1 0.48 0.38 -26 -2 -1 1.47 0.50 26 2 2 12.78 0.94 -26 -2 -2 13.05 1.06 26 2 3 -0.15 0.41 -26 -2 -3 1.63 0.49 -26 -2 -4 16.22 1.24 26 4 -5 4.28 0.61 26 4 -4 2.43 0.48 -26 -4 4 1.68 0.73 26 4 -3 0.97 0.40 -26 -4 3 0.72 0.58 26 4 -2 3.12 0.52 -26 -4 2 4.36 0.68 26 4 -1 0.50 0.40 -26 -4 1 1.65 0.60 26 4 0 0.69 0.36 -26 -4 0 1.15 0.59 26 4 1 0.08 0.31 -26 -4 -1 0.30 0.54 27 -3 -5 4.80 0.71 27 -3 -4 25.96 1.74 -27 3 4 20.47 1.40 27 -3 -3 1.67 0.56 -27 3 3 0.69 0.46 27 -3 -2 2.23 0.59 -27 3 1 1.41 0.55 27 -3 0 0.26 0.52 -27 3 0 2.27 0.65 27 -3 1 6.46 0.64 -27 3 -1 2.42 0.68 27 -1 -5 1.46 0.43 -27 1 5 2.50 0.49 27 -1 -4 2.12 0.54 -27 1 4 2.00 0.53 27 -1 -3 0.18 0.37 -27 1 3 -0.60 0.36 27 -1 -2 11.88 0.97 -27 1 2 8.42 0.77 27 -1 -1 -0.79 0.42 -27 1 1 1.41 0.51 27 -1 0 7.20 0.76 -27 1 0 10.17 0.86 27 -1 1 1.58 0.58 -27 1 -1 1.50 0.62 27 -1 2 6.89 0.73 -27 1 -2 10.44 1.01 27 -1 3 2.08 0.54 -27 1 -3 0.68 0.57 27 1 -6 7.93 0.74 -27 -1 6 7.26 0.73 27 1 -5 2.40 0.56 -27 -1 5 2.13 0.60 27 1 -4 3.18 0.47 -27 -1 4 2.28 0.58 27 1 -3 0.54 0.37 -27 -1 3 1.62 0.53 27 1 -2 10.28 0.93 -27 -1 2 12.24 0.62 27 1 -1 0.43 0.39 -27 -1 1 -0.41 0.28 27 1 0 9.25 0.86 -27 -1 0 9.26 0.86 27 1 1 2.95 0.53 -27 -1 -1 3.01 0.55 -27 -1 -2 7.49 0.84 27 1 3 0.22 0.35 -27 -1 -3 1.11 0.51 27 3 -5 5.30 0.65 27 3 -4 29.35 1.91 -27 -3 4 32.56 2.00 27 3 -3 -0.58 0.42 -27 -3 3 1.48 0.57 -27 -3 2 0.11 0.53 27 3 -1 1.12 0.41 27 3 0 1.29 0.42 -27 -3 0 0.89 0.48 27 3 1 6.07 0.62 28 -2 -3 3.69 0.56 -28 2 3 3.80 0.62 28 -2 -2 1.74 0.53 -28 2 2 2.18 0.54 28 -2 -1 0.20 0.43 -28 2 1 0.15 0.51 -28 2 0 13.21 1.06 -28 0 5 -1.09 0.45 28 0 -4 24.04 1.60 -28 0 4 22.94 1.52 28 0 -3 0.49 0.49 -28 0 3 0.05 0.42 28 0 -2 3.10 0.58 -28 0 2 1.47 0.33 28 0 -1 1.55 0.53 28 0 0 20.03 1.40 -28 0 0 15.36 1.26 28 0 1 1.50 0.52 -28 0 -1 1.88 0.50 28 0 2 19.67 1.24 -28 0 -2 19.75 1.24 28 2 -4 10.88 0.90 28 2 -3 3.27 0.52 -28 -2 3 2.87 0.59 28 2 -2 4.54 0.61 -28 -2 2 3.95 0.62 -28 -2 1 -0.18 0.43 28 2 0 11.50 1.05 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 62265 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 0.500000 0.51026(6) 0.250000 0.01933(14) Uani 1 2 d S T P . . O1 O 0.42547(7) 0.4019(2) 0.20842(13) 0.0218(4) Uani 1 1 d . . . . . O2 O 0.63826(8) 1.0975(2) 0.69847(13) 0.0275(4) Uani 1 1 d . . . . . O3 O 0.68571(9) 1.0992(3) 0.55150(15) 0.0333(5) Uani 1 1 d . . . . . N1 N 0.47380(9) 0.6264(2) 0.38185(15) 0.0179(4) Uani 1 1 d . . . . . N2 N 0.64465(9) 1.0532(3) 0.60316(16) 0.0215(4) Uani 1 1 d . . . . . C1 C 0.37877(11) 0.3981(3) 0.26580(19) 0.0200(5) Uani 1 1 d . . . . . C2 C 0.32906(11) 0.3016(3) 0.2269(2) 0.0238(5) Uani 1 1 d . . . . . H2 H 0.3311(13) 0.243(4) 0.164(3) 0.036(8) Uiso 1 1 d . . . . . C3 C 0.27932(11) 0.2887(4) 0.2842(2) 0.0255(6) Uani 1 1 d . . . . . H3 H 0.2454(13) 0.222(4) 0.256(2) 0.029(8) Uiso 1 1 d . . . . . C4 C 0.27669(11) 0.3736(4) 0.3837(2) 0.0265(6) Uani 1 1 d . . . . . H4 H 0.2430(12) 0.368(3) 0.424(2) 0.022(7) Uiso 1 1 d . . . . . C5 C 0.32363(11) 0.4702(3) 0.4229(2) 0.0241(5) Uani 1 1 d . . . . . H5 H 0.3235(11) 0.529(3) 0.489(2) 0.017(6) Uiso 1 1 d . . . . . C6 C 0.37602(10) 0.4872(3) 0.36674(18) 0.0196(5) Uani 1 1 d . . . . . C7 C 0.42178(11) 0.5923(3) 0.41734(19) 0.0202(5) Uani 1 1 d . . . . . H7 H 0.4116(12) 0.643(3) 0.485(2) 0.023(7) Uiso 1 1 d . . . . . C8 C 0.51407(10) 0.7364(3) 0.44205(18) 0.0178(5) Uani 1 1 d . . . . . C9 C 0.50947(11) 0.7881(3) 0.55138(19) 0.0196(5) Uani 1 1 d . . . . . H9 H 0.4777(12) 0.752(3) 0.587(2) 0.022(7) Uiso 1 1 d . . . . . C10 C 0.55199(11) 0.8908(3) 0.60384(18) 0.0197(5) Uani 1 1 d . . . . . H10 H 0.5494(12) 0.924(4) 0.679(2) 0.024(7) Uiso 1 1 d . . . . . C11 C 0.59924(11) 0.9440(3) 0.54773(18) 0.0195(5) Uani 1 1 d . . . . . C12 C 0.60459(11) 0.8974(3) 0.43931(19) 0.0218(5) Uani 1 1 d . . . . . H12 H 0.6354(12) 0.930(3) 0.403(2) 0.016(6) Uiso 1 1 d . . . . . C13 C 0.56220(11) 0.7933(3) 0.38747(19) 0.0210(5) Uani 1 1 d . . . . . H13 H 0.5661(13) 0.762(4) 0.314(2) 0.032(8) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0197(2) 0.0278(3) 0.0112(2) 0.000 0.00518(16) 0.000 O1 0.0210(8) 0.0311(10) 0.0143(8) -0.0012(7) 0.0063(6) -0.0018(7) O2 0.0326(10) 0.0364(11) 0.0139(8) -0.0063(8) 0.0042(7) -0.0002(9) O3 0.0316(10) 0.0477(13) 0.0222(9) -0.0074(9) 0.0095(8) -0.0141(9) N1 0.0212(10) 0.0219(11) 0.0108(8) 0.0025(8) 0.0025(7) 0.0010(8) N2 0.0235(11) 0.0273(12) 0.0138(9) -0.0010(8) 0.0019(8) 0.0016(9) C1 0.0206(12) 0.0243(13) 0.0152(11) 0.0053(10) 0.0026(9) 0.0046(10) C2 0.0234(13) 0.0302(15) 0.0178(11) 0.0011(10) 0.0018(10) -0.0006(11) C3 0.0177(12) 0.0362(15) 0.0220(12) 0.0040(11) 0.0001(9) -0.0001(11) C4 0.0180(12) 0.0394(16) 0.0232(12) 0.0039(11) 0.0078(10) 0.0012(11) C5 0.0238(12) 0.0327(15) 0.0168(11) 0.0025(10) 0.0061(9) 0.0036(11) C6 0.0194(11) 0.0243(13) 0.0155(10) 0.0034(10) 0.0039(8) 0.0028(10) C7 0.0225(12) 0.0268(14) 0.0116(10) 0.0020(10) 0.0035(9) 0.0040(10) C8 0.0203(11) 0.0222(12) 0.0110(10) 0.0013(9) 0.0023(8) 0.0033(10) C9 0.0202(12) 0.0262(13) 0.0130(10) 0.0028(10) 0.0045(9) 0.0018(10) C10 0.0247(12) 0.0252(13) 0.0096(10) 0.0009(9) 0.0028(9) 0.0045(10) C11 0.0206(12) 0.0245(13) 0.0128(10) 0.0005(9) -0.0003(9) 0.0017(10) C12 0.0221(12) 0.0299(14) 0.0143(10) 0.0007(10) 0.0064(9) -0.0007(11) C13 0.0217(12) 0.0310(14) 0.0111(10) -0.0017(10) 0.0055(9) 0.0020(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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Co1 O1 123.63(11) 2_655 . O1 Co1 N1 96.55(7) 2_655 2_655 O1 Co1 N1 109.89(7) . 2_655 O1 Co1 N1 109.89(7) 2_655 . O1 Co1 N1 96.55(7) . . N1 Co1 N1 122.51(12) 2_655 . C1 O1 Co1 126.15(15) . . C7 N1 C8 120.1(2) . . C7 N1 Co1 120.22(17) . . C8 N1 Co1 119.50(14) . . O3 N2 O2 123.7(2) . . O3 N2 C11 118.49(19) . . O2 N2 C11 117.8(2) . . O1 C1 C2 118.6(2) . . O1 C1 C6 123.3(2) . . C2 C1 C6 118.1(2) . . C3 C2 C1 121.7(2) . . C3 C2 H2 120.0(19) . . C1 C2 H2 118.2(19) . . C2 C3 C4 120.4(2) . . C2 C3 H3 120.7(17) . . C4 C3 H3 118.8(17) . . C5 C4 C3 119.4(2) . . C5 C4 H4 118.4(17) . . C3 C4 H4 122.2(17) . . C4 C5 C6 122.2(2) . . C4 C5 H5 122.0(16) . . C6 C5 H5 115.9(16) . . C5 C6 C7 116.2(2) . . C5 C6 C1 118.1(2) . . C7 C6 C1 125.7(2) . . N1 C7 C6 127.4(2) . . N1 C7 H7 118.9(16) . . C6 C7 H7 113.7(16) . . C13 C8 C9 118.7(2) . . C13 C8 N1 116.6(2) . . C9 C8 N1 124.7(2) . . C10 C9 C8 120.3(2) . . C10 C9 H9 120.7(17) . . C8 C9 H9 119.0(17) . . C9 C10 C11 119.6(2) . . C9 C10 H10 120.1(17) . . C11 C10 H10 120.3(17) . . C12 C11 C10 121.6(2) . . C12 C11 N2 118.6(2) . . C10 C11 N2 119.8(2) . . C13 C12 C11 118.6(2) . . C13 C12 H12 119.3(17) . . C11 C12 H12 122.0(17) . . C12 C13 C8 121.2(2) . . C12 C13 H13 118.1(18) . . C8 C13 H13 120.6(18) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O1 1.9049(17) 2_655 Co1 O1 1.9050(17) . Co1 N1 2.0035(19) 2_655 Co1 N1 2.0035(19) . O1 C1 1.313(3) . O2 N2 1.232(2) . O3 N2 1.224(3) . N1 C7 1.310(3) . N1 C8 1.422(3) . N2 C11 1.463(3) . C1 C2 1.404(4) . C1 C6 1.433(3) . C2 C3 1.374(3) . C2 H2 0.91(3) . C3 C4 1.400(4) . C3 H3 0.97(3) . C4 C5 1.359(4) . C4 H4 0.94(3) . C5 C6 1.421(3) . C5 H5 0.94(3) . C6 C7 1.426(3) . C7 H7 0.96(3) . C8 C13 1.401(3) . C8 C9 1.403(3) . C9 C10 1.375(4) . C9 H9 0.92(3) . C10 C11 1.386(3) . C10 H10 0.96(3) . C11 C12 1.384(3) . C12 C13 1.377(4) . C12 H12 0.90(3) . C13 H13 0.94(3) .