#------------------------------------------------------------------------------ #$Date: 2025-02-01 16:06:44 +0200 (Sat, 01 Feb 2025) $ #$Revision: 297563 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573830.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_1573830 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 'C28 H24 Co N2 O2' _chemical_formula_sum 'C28 H24 Co N2 O2' _chemical_formula_weight 479.42 _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 95.495(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.0247(9) _cell_length_b 8.4669(3) _cell_length_c 11.8644(5) _cell_measurement_reflns_used 7247 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 27.539 _cell_measurement_theta_min 2.579 _cell_volume 2202.32(15) _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 0.997 _diffrn_measured_fraction_theta_max 0.996 _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 0.0281 _diffrn_reflns_av_unetI/netI 0.0269 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 7247 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.539 _diffrn_reflns_theta_min 2.579 _exptl_absorpt_coefficient_mu 0.808 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6844 _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 brown _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 996 _exptl_crystal_size_max 0.067 _exptl_crystal_size_mid 0.056 _exptl_crystal_size_min 0.045 _refine_diff_density_max 0.311 _refine_diff_density_min -0.333 _refine_diff_density_rms 0.054 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 198 _refine_ls_number_reflns 2522 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0316 _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^)+(0.0233P)^2^+3.6857P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0721 _refine_ls_wR_factor_ref 0.0742 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2342 _reflns_number_total 2522 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file chem.202401545.cif _cod_data_source_block FO5344_3 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1573830 _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 0.948 _shelx_estimated_absorpt_t_max 0.965 _shelx_res_file ; TITL c2c in C2/c fo5344.res created by SHELXL-2019/1 at 16:00:19 on 31-Mar-2023 CELL 0.71073 22.0247 8.4669 11.8644 90.000 95.495 90.000 ZERR 4.00 0.0009 0.0003 0.0005 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O CO UNIT 112 96 8 8 4 L.S. 8 BOND $H FMAP 2 PLAN 20 ACTA TEMP -140 SIZE 0.067 0.056 0.045 REM COLOR:brwon WGHT 0.023300 3.685700 FVAR 0.11972 CO1 5 0.000000 0.480810 0.250000 10.50000 0.01411 0.01967 = 0.01463 0.00000 0.00445 0.00000 O1 4 0.075614 0.586631 0.288310 11.00000 0.01674 0.02531 = 0.01695 -0.00131 0.00557 -0.00271 N1 3 0.024002 0.365547 0.114115 11.00000 0.01416 0.01744 = 0.01481 0.00146 0.00101 0.00151 C1 1 0.121692 0.587754 0.225559 11.00000 0.01511 0.01800 = 0.01666 0.00417 0.00255 0.00195 C2 1 0.173622 0.679366 0.262621 11.00000 0.01893 0.02174 = 0.02008 0.00316 0.00026 -0.00062 H2 2 0.172725 0.737482 0.330757 11.00000 0.02044 C3 1 0.223229 0.689476 0.200474 11.00000 0.01503 0.02416 = 0.03023 0.00777 -0.00145 -0.00141 H3 2 0.256736 0.752390 0.224829 11.00000 0.03011 C4 1 0.223733 0.608266 0.097645 11.00000 0.01487 0.02833 = 0.03087 0.00662 0.00850 0.00230 H4 2 0.257698 0.617523 0.052160 11.00000 0.03661 C5 1 0.174204 0.517917 0.059892 11.00000 0.01864 0.02472 = 0.02276 0.00284 0.00691 0.00216 H5 2 0.172995 0.461326 -0.012878 11.00000 0.02968 C6 1 0.122581 0.503047 0.121826 11.00000 0.01244 0.02043 = 0.01766 0.00486 0.00274 0.00242 C7 1 0.075008 0.400515 0.072575 11.00000 0.01620 0.02034 = 0.01472 0.00101 0.00300 0.00322 H7 2 0.084287 0.352196 0.000618 11.00000 0.02076 C8 1 -0.017659 0.255281 0.056322 11.00000 0.01396 0.01591 = 0.01726 -0.00032 0.00035 0.00326 C9 1 -0.015109 0.205630 -0.055366 11.00000 0.01785 0.01824 = 0.01777 0.00162 0.00246 0.00301 H9 2 0.016468 0.242869 -0.099316 11.00000 0.01990 C10 1 -0.058996 0.102759 -0.104507 11.00000 0.02511 0.01767 = 0.01595 -0.00048 -0.00050 0.00385 H10 2 -0.056322 0.072977 -0.182109 11.00000 0.02229 C11 1 -0.105961 0.044796 -0.044748 11.00000 0.01719 0.01639 = 0.02214 -0.00044 -0.00183 0.00347 C12 1 -0.106678 0.091053 0.067702 11.00000 0.01651 0.02418 = 0.02333 0.00006 0.00354 -0.00134 H12 2 -0.137137 0.049668 0.112795 11.00000 0.02947 C13 1 -0.063478 0.195458 0.117404 11.00000 0.01758 0.02598 = 0.01736 -0.00278 0.00347 -0.00033 H13 2 -0.065531 0.227910 0.193920 11.00000 0.02436 C14 1 -0.155220 -0.059479 -0.101355 11.00000 0.02365 0.02045 = 0.02712 -0.00284 -0.00335 -0.00092 H14C 2 -0.140223 -0.125550 -0.159741 11.00000 0.03629 H14B 2 -0.170955 -0.132314 -0.046355 11.00000 0.04368 H14A 2 -0.187923 0.001735 -0.136970 11.00000 0.04384 HKLF 4 REM c2c in C2/c REM wR2 = 0.0742, GooF = S = 1.100, Restrained GooF = 1.100 for all data REM R1 = 0.0316 for 2342 Fo > 4sig(Fo) and 0.0357 for all 2522 data REM 198 parameters refined using 0 restraints END WGHT 0.0229 3.7184 REM Highest difference peak 0.311, deepest hole -0.333, 1-sigma level 0.054 Q1 1 0.0977 0.4593 0.1087 11.00000 0.05 0.31 Q2 1 0.1486 0.4994 0.1002 11.00000 0.05 0.29 Q3 1 -0.1274 -0.0135 -0.0657 11.00000 0.05 0.26 Q4 1 0.1222 0.5210 0.1798 11.00000 0.05 0.25 Q5 1 -0.0467 0.2507 0.0776 11.00000 0.05 0.25 Q6 1 -0.0213 0.2440 -0.0033 11.00000 0.05 0.24 Q7 1 -0.0460 0.1862 -0.0864 11.00000 0.05 0.24 Q8 1 -0.0844 0.1420 0.0822 11.00000 0.05 0.23 Q9 1 -0.0797 0.0561 -0.0736 11.00000 0.05 0.22 Q10 1 0.1490 0.6345 0.2428 11.00000 0.05 0.22 Q11 1 0.0437 0.4087 0.0880 11.00000 0.05 0.22 Q12 1 0.2148 0.6545 0.1403 11.00000 0.05 0.21 Q13 1 0.0232 0.4253 0.1609 11.00000 0.05 0.20 Q14 1 -0.1157 0.0937 0.0011 11.00000 0.05 0.20 Q15 1 0.0039 0.2971 0.0782 11.00000 0.05 0.20 Q16 1 -0.0240 0.1296 -0.0592 11.00000 0.05 0.20 Q17 1 0.1932 0.6843 0.2214 11.00000 0.05 0.20 Q18 1 0.1913 0.5988 0.0623 11.00000 0.05 0.19 Q19 1 0.0102 0.2052 -0.0664 11.00000 0.05 0.18 Q20 1 0.2004 0.5616 0.0888 11.00000 0.05 0.18 ; _shelx_res_checksum 20320 _shelx_hkl_file ; 0 0 2 15.20 0.52 0 0 -2 14.61 0.35 0 0 3 -0.07 0.04 0 0 -3 0.11 0.03 0 0 4 3.05 0.16 0 0 -4 2.96 0.10 0 0 5 -0.02 0.04 0 0 -5 0.11 0.03 0 0 6 848.42 26.12 0 0 -6 856.14 18.63 0 0 7 0.06 0.07 0 0 -7 0.33 0.11 0 0 8 20.10 0.53 0 0 9 -0.31 0.14 0 0 10 9.73 0.31 0 0 -10 11.06 0.44 0 0 11 -0.18 0.16 0 0 13 0.41 0.22 0 0 14 13.65 0.77 0 0 15 -0.01 0.25 0 -2 15 9.60 0.51 0 -2 14 7.48 0.43 0 -2 13 3.63 0.28 0 2 -12 14.61 0.66 0 -2 12 14.63 0.53 0 2 -10 14.82 0.63 0 -2 10 14.00 0.37 0 2 -9 6.03 0.21 0 -2 9 7.13 0.23 0 2 -8 48.07 1.18 0 -2 8 46.78 0.83 0 2 -7 0.14 0.07 0 -2 7 0.02 0.05 0 2 -6 106.19 1.98 0 -2 6 101.84 1.66 0 2 -5 5.24 0.17 0 -2 5 5.04 0.13 0 2 -4 25.34 0.50 0 -2 4 23.96 0.42 0 2 -3 92.89 1.72 0 -2 3 90.65 1.69 0 2 -2 28.65 0.57 0 -2 2 28.91 0.56 0 2 -1 158.72 2.91 0 -2 1 157.32 2.87 0 2 0 329.99 5.94 0 -2 0 330.73 5.14 0 2 1 160.27 2.53 0 -2 -1 161.09 2.93 0 2 2 27.38 0.53 0 -2 -2 27.55 0.53 0 2 3 92.44 1.70 0 -2 -3 91.74 1.66 0 2 4 25.52 0.63 0 -2 -4 24.53 0.58 0 2 5 5.23 0.18 0 -2 -5 5.12 0.13 0 2 6 106.24 2.46 0 -2 -6 96.73 3.20 0 2 7 -0.07 0.08 0 -2 -7 0.31 0.11 0 2 8 46.38 1.15 0 2 9 7.65 0.38 0 2 10 15.60 0.64 0 2 11 3.78 0.32 0 2 12 16.02 0.75 0 2 13 2.30 0.28 0 2 14 9.21 0.60 0 2 15 8.57 0.62 0 -4 14 7.80 0.64 0 4 -13 8.73 0.55 0 -4 13 8.12 0.68 0 4 -12 1.14 0.21 0 -4 12 2.02 0.34 0 4 -11 1.35 0.19 0 -4 11 1.85 0.30 0 4 -10 80.58 1.97 0 -4 10 75.24 1.89 0 4 -9 19.31 0.85 0 -4 9 19.31 0.60 0 4 -8 6.13 0.24 0 -4 8 6.35 0.38 0 4 -7 7.72 0.27 0 -4 7 7.72 0.28 0 4 -6 4.58 0.27 0 -4 6 4.24 0.26 0 4 -5 0.22 0.06 0 -4 5 0.11 0.07 0 4 -4 72.68 1.19 0 -4 4 72.19 1.43 0 4 -3 40.17 0.79 0 -4 3 39.97 0.82 0 4 -2 8.98 0.22 0 -4 2 9.11 0.22 0 4 -1 8.49 0.25 0 -4 1 8.68 0.19 0 4 0 8.44 0.21 0 -4 0 8.74 0.19 0 4 1 9.21 0.19 0 -4 -1 8.87 0.19 0 4 2 9.63 0.20 0 -4 -2 9.35 0.19 0 4 3 39.85 0.99 0 -4 -3 42.52 0.81 0 4 4 71.16 1.19 0 -4 -4 73.43 1.35 0 4 5 0.18 0.06 0 -4 -5 0.59 0.07 0 4 6 5.45 0.29 0 -4 -6 4.50 0.12 0 4 7 7.13 0.38 0 -4 -7 7.47 0.24 0 4 8 7.07 0.40 0 -4 -8 5.46 0.19 0 4 9 23.64 0.94 0 4 10 82.05 2.86 0 4 11 1.95 0.25 0 4 12 1.65 0.28 0 4 13 8.56 0.60 0 4 14 7.58 0.59 0 6 -12 1.59 0.29 0 6 -11 25.82 0.91 0 -6 11 25.56 1.35 0 6 -10 15.88 0.52 0 -6 10 15.28 0.73 0 6 -9 15.18 0.70 0 -6 9 13.61 0.67 0 6 -8 54.74 1.50 0 -6 8 53.76 2.01 0 6 -7 4.14 0.22 0 -6 7 3.64 0.26 0 6 -6 0.29 0.13 0 -6 6 0.48 0.18 0 6 -5 52.27 1.11 0 -6 5 52.55 1.88 0 6 -4 9.27 0.26 0 -6 4 8.26 0.39 0 6 -3 26.68 0.60 0 -6 3 30.84 0.85 0 6 -2 32.68 0.71 0 -6 2 33.91 0.89 0 6 -1 0.20 0.11 0 -6 1 -0.05 0.07 0 6 0 2.04 0.15 0 -6 0 2.12 0.17 0 6 1 -0.04 0.08 0 -6 -1 -0.10 0.08 0 6 2 36.20 0.91 0 -6 -2 34.39 0.73 0 6 3 29.41 0.75 0 -6 -3 27.87 0.59 0 6 4 9.37 0.44 0 -6 -4 9.83 0.25 0 6 5 54.18 1.39 0 -6 -5 54.09 1.08 0 6 6 0.45 0.17 0 -6 -6 -0.01 0.06 0 6 7 3.74 0.18 0 -6 -7 3.39 0.18 0 6 8 57.57 2.13 0 -6 -8 53.33 1.34 0 6 9 16.46 0.77 0 -6 -9 16.10 0.72 0 6 10 14.76 0.77 0 6 11 26.81 1.40 0 6 12 1.60 0.30 0 8 -10 2.12 0.23 0 8 -9 7.37 0.52 0 8 -8 4.60 0.41 0 -8 8 5.04 0.40 0 8 -7 10.72 0.59 0 -8 7 10.75 0.56 0 8 -6 5.23 0.41 0 -8 6 5.96 0.30 0 8 -5 10.80 0.62 0 -8 5 12.00 0.44 0 8 -4 0.93 0.16 0 -8 4 1.06 0.16 0 8 -3 38.40 1.04 0 -8 3 38.83 1.13 0 8 -2 0.43 0.16 0 -8 2 0.21 0.13 0 8 -1 32.31 1.26 0 -8 1 32.20 0.87 0 -8 0 4.06 0.22 0 8 1 32.50 0.92 0 -8 -1 33.57 0.91 0 8 2 0.16 0.14 0 -8 -2 1.11 0.22 0 -8 -3 38.87 1.44 0 8 4 0.79 0.21 0 -8 -4 0.82 0.21 0 8 5 9.94 0.56 0 -8 -5 9.55 0.57 0 8 6 6.57 0.30 0 -8 -6 6.18 0.41 0 8 7 11.55 0.43 0 -8 -7 8.37 0.49 0 8 8 6.26 0.50 0 -8 -8 6.11 0.50 0 8 9 6.51 0.50 0 -8 -9 7.53 0.57 0 8 10 4.33 0.43 0 -8 -10 2.43 0.35 0 10 -6 9.46 0.69 0 -10 6 9.15 0.77 0 10 -5 13.24 0.84 0 -10 5 16.23 1.03 0 10 -4 0.23 0.17 0 -10 4 0.04 0.13 0 10 -3 10.02 0.46 0 -10 3 11.08 0.51 0 10 -2 4.39 0.29 0 -10 2 5.08 0.31 0 10 -1 36.50 1.28 0 -10 1 40.11 1.96 0 10 0 32.11 1.57 0 -10 0 33.60 1.73 0 10 1 36.89 1.93 0 -10 -1 39.93 1.96 0 -10 -2 4.50 0.45 0 10 3 9.42 0.62 0 -10 -3 9.37 0.64 0 10 4 -0.49 0.21 0 -10 -4 0.57 0.29 0 10 5 15.92 0.92 0 -10 -5 16.25 0.99 0 10 6 11.95 0.86 0 -10 -6 10.64 0.69 1 -11 0 2.25 0.40 1 -9 -8 -0.30 0.25 -1 9 8 -0.27 0.25 1 -9 -7 8.75 0.62 -1 9 7 10.32 0.73 1 -9 -6 3.63 0.37 -1 9 6 3.76 0.27 1 -9 -5 15.65 0.76 -1 9 5 17.51 0.82 1 -9 -4 11.07 0.65 -1 9 4 8.73 0.51 1 -9 -3 13.40 0.66 -1 9 3 10.57 0.56 1 -9 -2 3.57 0.38 -1 9 2 2.87 0.27 1 -9 -1 35.98 1.41 1 -9 0 10.43 0.60 -1 9 0 12.65 0.48 1 -9 1 29.03 0.91 -1 9 -1 33.44 1.33 1 -9 2 15.42 0.54 -1 9 -2 13.92 0.49 1 -9 3 33.21 0.98 -1 9 -3 29.82 0.90 1 -9 4 0.91 0.16 -1 9 -4 1.35 0.20 1 -9 5 18.42 0.60 -1 9 -5 20.09 0.67 1 -9 6 2.75 0.22 -1 9 -6 3.65 0.28 1 -9 7 8.91 0.64 -1 9 -7 8.19 0.41 1 -9 8 4.55 0.52 -1 9 -8 4.40 0.31 -1 7 11 1.63 0.30 1 -7 -10 4.62 0.44 -1 7 10 3.33 0.38 1 -7 -9 -0.02 0.21 -1 7 9 -0.48 0.21 1 -7 -8 16.06 0.76 -1 7 8 15.25 0.53 1 -7 -7 36.89 1.40 -1 7 7 44.61 1.71 1 -7 -6 30.56 0.85 -1 7 6 33.45 0.94 1 -7 -5 1.91 0.14 -1 7 5 1.83 0.22 1 -7 -4 0.41 0.10 -1 7 4 0.44 0.10 1 -7 -3 45.33 1.61 -1 7 3 52.91 1.30 1 -7 -2 6.96 0.38 -1 7 2 6.99 0.43 1 -7 -1 21.29 0.58 -1 7 1 21.54 0.60 1 -7 0 64.95 1.57 -1 7 0 67.52 1.69 1 -7 1 16.42 0.49 -1 7 -1 16.31 0.49 1 -7 2 0.95 0.14 -1 7 -2 1.35 0.12 1 -7 3 51.72 1.34 -1 7 -3 50.08 1.06 1 -7 4 6.31 0.26 -1 7 -4 7.85 0.31 1 -7 5 6.56 0.28 -1 7 -5 7.12 0.25 1 -7 6 13.42 0.64 -1 7 -6 12.26 0.41 1 -7 7 39.93 1.55 -1 7 -7 40.29 1.12 1 -7 8 13.33 0.66 -1 7 -8 13.88 0.49 1 -7 9 22.30 1.06 -1 7 -9 23.08 0.71 -1 7 -10 7.31 0.36 -1 7 -11 3.93 0.36 -1 5 13 10.64 0.70 -1 5 12 39.73 1.97 -1 5 11 47.03 1.86 -1 5 10 5.36 0.38 -1 5 9 0.62 0.20 1 -5 -8 29.76 0.79 -1 5 8 31.07 1.24 1 -5 -7 17.59 0.38 -1 5 7 18.42 0.77 1 -5 -6 23.67 0.49 -1 5 6 22.43 0.88 1 -5 -5 27.55 0.56 -1 5 5 29.47 0.75 1 -5 -4 1.25 0.08 -1 5 4 1.19 0.09 1 -5 -3 4.05 0.14 -1 5 3 4.01 0.13 1 -5 -2 7.89 0.21 -1 5 2 8.02 0.22 1 -5 -1 9.45 0.29 -1 5 1 9.84 0.25 1 -5 0 4.13 0.13 -1 5 0 4.22 0.14 1 -5 1 0.48 0.06 -1 5 -1 1.00 0.08 1 -5 2 30.90 0.57 -1 5 -2 33.30 0.67 1 -5 3 39.58 1.01 -1 5 -3 39.35 0.79 1 -5 4 40.71 1.07 -1 5 -4 42.75 0.86 1 -5 5 11.07 0.37 -1 5 -5 11.39 0.30 1 -5 6 11.89 0.38 -1 5 -6 12.33 0.39 1 -5 7 4.63 0.29 -1 5 -7 4.93 0.22 1 -5 8 22.37 0.94 -1 5 -8 21.69 0.63 1 -5 9 11.83 0.59 -1 5 -9 11.16 0.39 1 -5 10 20.33 0.89 -1 5 -10 19.41 0.62 1 -5 11 3.14 0.35 -1 5 -11 4.45 0.23 1 -5 12 3.27 0.41 -1 5 -12 5.63 0.29 -1 3 14 5.61 0.50 -1 3 13 10.08 0.62 -1 3 12 0.67 0.22 -1 3 11 27.71 1.09 -1 3 10 22.03 0.88 -1 3 9 0.68 0.19 -1 3 8 36.49 1.28 -1 3 7 15.28 0.60 1 -3 -6 55.29 1.28 -1 3 6 51.77 1.00 1 -3 -5 1.59 0.06 -1 3 5 1.76 0.08 1 -3 -4 38.10 0.72 -1 3 4 37.63 0.64 1 -3 -3 37.22 0.70 -1 3 3 36.08 0.61 1 -3 -2 63.43 1.19 -1 3 2 62.97 1.03 1 -3 -1 0.02 0.04 -1 3 1 0.14 0.04 1 -3 0 92.74 1.50 -1 3 0 94.77 1.78 1 -3 1 25.41 0.45 -1 3 -1 24.31 0.49 1 -3 2 17.44 0.37 -1 3 -2 17.56 0.37 1 -3 3 2.07 0.09 -1 3 -3 2.23 0.08 1 -3 4 14.71 0.33 -1 3 -4 15.02 0.32 1 -3 5 11.89 0.28 -1 3 -5 11.86 0.27 1 -3 6 40.73 0.72 -1 3 -6 41.84 0.84 1 -3 7 6.97 0.20 -1 3 -7 7.00 0.24 1 -3 8 18.80 0.43 -1 3 -8 19.18 0.54 1 -3 9 4.46 0.17 -1 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-25 3 6 4.33 0.29 -25 3 5 3.26 0.26 -25 3 4 24.05 1.00 -25 3 3 2.11 0.27 -25 3 2 3.16 0.42 -25 3 1 -0.12 0.20 -25 3 0 19.85 1.16 -25 3 -1 1.30 0.27 -25 3 -2 57.08 2.05 -25 3 -3 28.59 1.63 -25 3 -4 0.34 0.34 -25 1 8 17.20 0.61 -25 1 7 0.83 0.19 -25 1 6 9.37 0.42 -25 1 5 -0.08 0.32 -25 1 4 14.48 0.54 -25 1 3 0.03 0.18 -25 1 2 22.63 0.65 -25 1 1 0.81 0.25 -25 1 0 38.98 1.68 -25 1 -1 0.64 0.38 -25 1 -2 13.74 0.63 -25 1 -3 1.65 0.25 -25 1 -4 16.47 0.99 -25 1 -5 3.24 0.43 -25 -1 8 19.73 1.29 -25 -1 7 -0.21 0.35 -25 -1 5 1.56 0.33 -25 -1 4 17.89 1.05 -25 -1 3 0.50 0.24 -25 -1 2 22.51 1.06 -25 -1 1 1.13 0.24 -25 -1 0 40.05 1.18 -25 -1 -1 0.63 0.16 -25 -1 -2 13.95 0.59 -25 -1 -3 1.66 0.37 -25 -1 -4 14.46 0.65 -25 -1 -5 2.29 0.39 -25 -1 -6 15.89 0.73 -25 -3 7 3.82 0.51 -25 -3 6 6.26 0.56 -25 -3 5 4.44 0.47 -25 -3 4 24.57 1.38 -25 -3 3 1.73 0.29 -25 -3 2 2.83 0.37 -25 -3 1 0.74 0.26 -25 -3 0 20.79 1.09 -25 -3 -1 0.12 0.23 -25 -3 -2 67.00 3.06 -25 -3 -3 27.53 1.40 -25 -3 -4 1.83 0.28 -25 -5 3 1.20 0.30 -25 -5 2 0.65 0.31 -25 -5 1 1.06 0.30 -25 -5 0 2.05 0.35 -25 -5 -1 2.40 0.34 -26 4 3 1.15 0.41 -26 4 2 3.95 0.51 -26 4 0 0.47 0.38 -26 4 -1 2.78 0.48 -26 2 7 0.28 0.17 -26 2 6 26.54 0.87 -26 2 5 0.96 0.19 -26 2 4 2.32 0.31 -26 2 3 2.06 0.37 -26 2 2 8.78 0.53 -26 2 1 0.70 0.23 -26 2 0 43.95 1.66 -26 2 -1 8.65 0.48 -26 2 -2 16.45 1.06 -26 2 -3 1.53 0.41 -26 2 -4 18.11 1.20 -26 0 7 -0.72 0.30 -26 0 6 11.51 0.78 -26 0 5 -0.48 0.26 -26 0 4 11.97 0.78 -26 0 3 -0.01 0.22 -26 0 2 32.59 1.18 -26 0 1 0.10 0.19 -26 0 0 7.25 0.33 -26 0 -1 0.00 0.21 -26 0 -2 29.22 1.66 -26 0 -3 -0.58 0.21 -26 0 -4 13.31 0.89 -26 -2 7 -0.02 0.31 -26 -2 6 27.88 1.59 -26 -2 5 -0.50 0.30 -26 -2 4 1.51 0.34 -26 -2 3 2.50 0.36 -26 -2 2 8.89 0.61 -26 -2 1 0.04 0.22 -26 -2 0 45.08 2.13 -26 -2 -1 7.22 0.49 -26 -2 -2 13.82 0.62 -26 -2 -3 2.15 0.25 -26 -2 -4 16.14 1.10 -26 -4 4 2.34 0.37 -26 -4 3 0.45 0.30 -26 -4 2 4.91 0.49 -26 -4 1 2.12 0.34 -26 -4 0 0.13 0.23 -26 -4 -1 4.65 0.44 -27 3 3 0.54 0.29 -27 3 2 3.98 0.49 -27 3 0 -0.15 0.29 -27 3 -1 6.05 0.65 -27 1 6 13.57 0.66 -27 1 5 5.46 0.38 -27 1 4 4.07 0.26 -27 1 3 0.28 0.18 -27 1 1 1.49 0.44 -27 1 -1 1.18 0.37 -27 1 -2 12.76 0.92 -27 -1 6 13.51 0.94 -27 -1 5 4.51 0.49 -27 -1 4 3.91 0.45 -27 -1 3 0.04 0.23 -27 -1 2 22.11 1.19 -27 -1 1 0.81 0.23 -27 -1 0 18.87 1.03 -27 -1 -1 0.35 0.39 -27 -1 -2 13.98 0.92 -27 -1 -3 0.51 0.37 -27 -3 4 16.22 1.05 -27 -3 3 0.56 0.27 -27 -3 2 6.30 0.51 -27 -3 1 0.86 0.27 -27 -3 0 0.31 0.24 -27 -3 -1 6.12 0.48 -28 2 1 2.87 0.45 -28 0 4 27.36 1.08 -28 0 3 0.26 0.19 -28 0 2 2.84 0.45 -28 0 0 5.78 0.59 -28 0 -1 0.92 0.36 -28 -2 2 1.02 0.30 -28 -2 1 3.04 0.37 -28 -2 0 21.11 1.15 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 2955 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 0.000000 0.48081(4) 0.250000 0.01594(10) Uani 1 2 d S T P . . O1 O 0.07561(5) 0.58663(14) 0.28831(10) 0.0194(3) Uani 1 1 d . . . . . N1 N 0.02400(6) 0.36555(16) 0.11412(11) 0.0155(3) Uani 1 1 d . . . . . C1 C 0.12169(7) 0.58775(19) 0.22556(13) 0.0165(3) Uani 1 1 d . . . . . C2 C 0.17362(8) 0.6794(2) 0.26262(15) 0.0204(3) Uani 1 1 d . . . . . H2 H 0.1727(9) 0.737(2) 0.3308(16) 0.020(5) Uiso 1 1 d . . . . . C3 C 0.22323(8) 0.6895(2) 0.20047(16) 0.0234(4) Uani 1 1 d . . . . . H3 H 0.2567(10) 0.752(3) 0.2248(17) 0.030(6) Uiso 1 1 d . . . . . C4 C 0.22373(8) 0.6083(2) 0.09764(16) 0.0243(4) Uani 1 1 d . . . . . H4 H 0.2577(11) 0.618(3) 0.0522(19) 0.037(6) Uiso 1 1 d . . . . . C5 C 0.17420(8) 0.5179(2) 0.05989(15) 0.0217(4) Uani 1 1 d . . . . . H5 H 0.1730(10) 0.461(3) -0.0129(19) 0.030(6) Uiso 1 1 d . . . . . C6 C 0.12258(7) 0.50305(19) 0.12183(14) 0.0168(3) Uani 1 1 d . . . . . C7 C 0.07501(7) 0.40052(19) 0.07258(13) 0.0170(3) Uani 1 1 d . . . . . H7 H 0.0843(9) 0.352(2) 0.0006(17) 0.021(5) Uiso 1 1 d . . . . . C8 C -0.01766(7) 0.25528(19) 0.05632(13) 0.0158(3) Uani 1 1 d . . . . . C9 C -0.01511(8) 0.20563(19) -0.05537(14) 0.0179(3) Uani 1 1 d . . . . . H9 H 0.0165(9) 0.243(2) -0.0993(16) 0.020(5) Uiso 1 1 d . . . . . C10 C -0.05900(8) 0.1028(2) -0.10451(14) 0.0197(3) Uani 1 1 d . . . . . H10 H -0.0563(9) 0.073(2) -0.1821(17) 0.022(5) Uiso 1 1 d . . . . . C11 C -0.10596(8) 0.04480(19) -0.04475(14) 0.0188(3) Uani 1 1 d . . . . . C12 C -0.10668(8) 0.0911(2) 0.06770(15) 0.0212(4) Uani 1 1 d . . . . . H12 H -0.1371(10) 0.050(3) 0.1128(18) 0.029(6) Uiso 1 1 d . . . . . C13 C -0.06348(8) 0.1955(2) 0.11740(14) 0.0202(3) Uani 1 1 d . . . . . H13 H -0.0655(9) 0.228(2) 0.1939(17) 0.024(5) Uiso 1 1 d . . . . . C14 C -0.15522(9) -0.0595(2) -0.10135(16) 0.0241(4) Uani 1 1 d . . . . . H14C H -0.1402(10) -0.126(3) -0.1597(19) 0.036(6) Uiso 1 1 d . . . . . H14B H -0.1710(11) -0.132(3) -0.046(2) 0.044(7) Uiso 1 1 d . . . . . H14A H -0.1879(12) 0.002(3) -0.137(2) 0.044(7) 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 0.01411(16) 0.01967(17) 0.01463(16) 0.000 0.00445(11) 0.000 O1 0.0167(6) 0.0253(6) 0.0170(6) -0.0013(5) 0.0056(4) -0.0027(5) N1 0.0142(6) 0.0174(6) 0.0148(6) 0.0015(5) 0.0010(5) 0.0015(5) C1 0.0151(7) 0.0180(8) 0.0167(8) 0.0042(6) 0.0026(6) 0.0019(6) C2 0.0189(8) 0.0217(8) 0.0201(8) 0.0032(7) 0.0003(7) -0.0006(7) C3 0.0150(8) 0.0242(9) 0.0302(9) 0.0078(7) -0.0014(7) -0.0014(7) C4 0.0149(8) 0.0283(9) 0.0309(9) 0.0066(8) 0.0085(7) 0.0023(7) C5 0.0186(8) 0.0247(9) 0.0228(9) 0.0028(7) 0.0069(7) 0.0022(7) C6 0.0124(7) 0.0204(8) 0.0177(8) 0.0049(6) 0.0027(6) 0.0024(6) C7 0.0162(8) 0.0203(8) 0.0147(7) 0.0010(6) 0.0030(6) 0.0032(6) C8 0.0140(7) 0.0159(7) 0.0173(8) -0.0003(6) 0.0003(6) 0.0033(6) C9 0.0179(8) 0.0182(8) 0.0178(8) 0.0016(6) 0.0025(6) 0.0030(6) C10 0.0251(9) 0.0177(8) 0.0159(8) -0.0005(6) -0.0005(6) 0.0039(7) C11 0.0172(8) 0.0164(8) 0.0221(8) -0.0004(6) -0.0018(6) 0.0035(6) C12 0.0165(8) 0.0242(9) 0.0233(9) 0.0001(7) 0.0035(7) -0.0013(7) C13 0.0176(8) 0.0260(9) 0.0174(8) -0.0028(7) 0.0035(6) -0.0003(7) C14 0.0236(9) 0.0205(9) 0.0271(9) -0.0028(7) -0.0033(7) -0.0009(7) 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 123.96(7) . 2 O1 Co1 N1 109.24(5) . 2 O1 Co1 N1 97.42(5) 2 2 O1 Co1 N1 97.43(5) . . O1 Co1 N1 109.24(5) 2 . N1 Co1 N1 121.54(8) 2 . C1 O1 Co1 124.90(10) . . C7 N1 C8 120.10(14) . . C7 N1 Co1 119.89(11) . . C8 N1 Co1 119.75(10) . . O1 C1 C2 118.18(15) . . O1 C1 C6 124.06(15) . . C2 C1 C6 117.76(15) . . C3 C2 C1 121.73(16) . . C3 C2 H2 120.4(12) . . C1 C2 H2 117.8(12) . . C2 C3 C4 120.54(17) . . C2 C3 H3 120.9(13) . . C4 C3 H3 118.5(13) . . C5 C4 C3 119.04(17) . . C5 C4 H4 119.8(13) . . C3 C4 H4 121.2(13) . . C4 C5 C6 122.18(17) . . C4 C5 H5 120.7(13) . . C6 C5 H5 117.1(13) . . C5 C6 C1 118.73(15) . . C5 C6 C7 115.57(15) . . C1 C6 C7 125.69(15) . . N1 C7 C6 127.10(15) . . N1 C7 H7 119.4(11) . . C6 C7 H7 113.5(11) . . C13 C8 C9 118.76(15) . . C13 C8 N1 116.71(14) . . C9 C8 N1 124.52(15) . . C10 C9 C8 119.87(16) . . C10 C9 H9 119.3(11) . . C8 C9 H9 120.9(11) . . C9 C10 C11 121.79(16) . . C9 C10 H10 117.6(12) . . C11 C10 H10 120.6(12) . . C12 C11 C10 117.66(15) . . C12 C11 C14 121.24(16) . . C10 C11 C14 121.07(16) . . C13 C12 C11 121.07(16) . . C13 C12 H12 118.8(13) . . C11 C12 H12 120.2(13) . . C12 C13 C8 120.78(16) . . C12 C13 H13 119.7(12) . . C8 C13 H13 119.6(12) . . C11 C14 H14C 112.1(14) . . C11 C14 H14B 110.8(14) . . H14C C14 H14B 106.1(19) . . C11 C14 H14A 111.1(14) . . H14C C14 H14A 106.9(19) . . H14B C14 H14A 110(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O1 1.9073(12) . Co1 O1 1.9074(12) 2 Co1 N1 1.9986(14) 2 Co1 N1 1.9986(14) . O1 C1 1.3149(19) . N1 C7 1.303(2) . N1 C8 1.436(2) . C1 C2 1.417(2) . C1 C6 1.426(2) . C2 C3 1.378(2) . C2 H2 0.948(19) . C3 C4 1.401(3) . C3 H3 0.93(2) . C4 C5 1.372(3) . C4 H4 0.97(2) . C5 C6 1.417(2) . C5 H5 0.99(2) . C6 C7 1.441(2) . C7 H7 0.99(2) . C8 C13 1.393(2) . C8 C9 1.396(2) . C9 C10 1.387(2) . C9 H9 0.96(2) . C10 C11 1.398(2) . C10 H10 0.96(2) . C11 C12 1.392(2) . C11 C14 1.506(2) . C12 C13 1.388(2) . C12 H12 0.96(2) . C13 H13 0.95(2) . C14 H14C 0.97(2) . C14 H14B 0.98(3) . C14 H14A 0.95(3) .