#------------------------------------------------------------------------------ #$Date: 2021-09-03 02:03:11 +0300 (Fri, 03 Sep 2021) $ #$Revision: 268372 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708166.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_7708166 loop_ _publ_author_name 'Matos, Cati\'ucia R. M. O.' 'Sarmiento, Charlie V.' 'C. Silva, Henrique' 'Ferreira, Glaucio B.' 'Guedes, Guilherme P.' 'Nunes, Wallace C.' 'Ronconi, C\'elia M.' _publ_section_title ; Field-induced single-ion magnets exhibiting tri-axial anisotropy in a 1D Co(ii) coordination polymer with a rigid ligand 4,4′-(buta-1,3-diyne-1,4-diyl)dibenzoate ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01961A _journal_year 2021 _chemical_formula_moiety 'C28 H20 Co N2 O5' _chemical_formula_sum 'C28 H20 Co N2 O5' _chemical_formula_weight 523.39 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary difmap _audit_creation_date 2021-04-07 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-04-14 deposited with the CCDC. 2021-08-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.4240(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.6551(3) _cell_length_b 17.7754(5) _cell_length_c 16.1528(5) _cell_measurement_reflns_used 9988 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.68 _cell_measurement_theta_min 2.29 _cell_volume 2417.18(13) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_collection 'Bruker Instrument Service vV6.2.6' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8-Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_unetI/netI 0.0198 _diffrn_reflns_Laue_measured_fraction_full 0.997 _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 21 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 28501 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.023 _diffrn_reflns_theta_max 25.023 _diffrn_reflns_theta_min 2.292 _exptl_absorpt_coefficient_mu 0.752 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6883 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0938 before and 0.0489 after correction. The Ratio of minimum to maximum transmission is 0.9229. The \l/2 correction factor is Not present. ; _exptl_crystal_colour pink _exptl_crystal_colour_primary pink _exptl_crystal_density_diffrn 1.438 _exptl_crystal_description block _exptl_crystal_F_000 1076 _exptl_crystal_size_max 0.313 _exptl_crystal_size_mid 0.167 _exptl_crystal_size_min 0.162 _refine_diff_density_max 0.337 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.039 _refine_ls_extinction_coef 0.0061(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 328 _refine_ls_number_reflns 4277 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0281 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+1.6586P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0651 _refine_ls_wR_factor_ref 0.0688 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3774 _reflns_number_total 4277 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01961a2.cif _cod_data_source_block CoCP _cod_database_code 7708166 _shelx_shelxl_version_number 2014/7 _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_max 0.888 _shelx_estimated_absorpt_t_min 0.799 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Rigid bond restraints Co1, O3 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 3. Uiso/Uaniso restraints and constraints Uanis(O3) = Uanis(O4) 4.a Aromatic/amide H refined with riding coordinates: C4(H4), C24(H24), C13(H13), C3(H3), C16(H16), C23(H23), C17(H17), C21(H21), C28(H28), C6(H6), C19(H19), C14(H14), C7(H7), C20(H20), C22(H22), C25(H25), C26(H26), C27(H27) ; _shelx_res_file ; mo_h2l1co_celia_0m.res created by SHELXL-2014/7 TITL mo_H2L1Co_Celia_0m_a.res in P2(1)/n CELL 0.71073 8.6551 17.7754 16.1528 90 103.424 90 ZERR 4 0.0003 0.0005 0.0005 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Co N O UNIT 112 80 4 8 20 EADP O3 O4 DELU 0.001 0.001 Co1 O3 L.S. 50 PLAN 5 SIZE 0.162 0.167 0.313 TEMP 25 CONF MORE -1 BOND $H fmap 2 acta MERG 2 REM REM REM WGHT 0.024600 1.658600 EXTI 0.006086 FVAR 0.68703 CO1 3 0.541897 0.638380 0.042571 11.00000 0.03246 0.02835 = 0.02037 0.00044 0.01324 0.00087 OW 5 0.378478 0.572285 -0.042258 11.00000 0.04261 0.03539 = 0.03058 -0.00762 0.01670 -0.00391 O3 5 0.653210 0.669687 -0.055903 11.00000 0.04545 0.04646 = 0.02790 -0.00079 0.01960 -0.00016 O4 5 0.745751 0.564939 0.007785 11.00000 0.04545 0.04646 = 0.02790 -0.00079 0.01960 -0.00016 O1 5 0.434668 0.603595 0.134641 11.00000 0.05568 0.05021 = 0.02883 0.00432 0.02307 -0.00903 O2 5 0.540771 0.491014 0.173156 11.00000 0.08082 0.06588 = 0.03560 -0.00062 0.03458 0.01840 N1 4 0.378043 0.729548 0.011773 11.00000 0.03398 0.03147 = 0.03525 -0.00292 0.01208 0.00298 N2 4 0.711331 0.701306 0.136371 11.00000 0.03588 0.04342 = 0.02723 -0.00475 0.01072 -0.00229 C15 1 0.831001 0.599631 -0.118004 11.00000 0.02540 0.03877 = 0.02082 -0.00547 0.00886 -0.00460 C4 1 0.241770 0.610808 0.348626 11.00000 0.04661 0.04514 = 0.03550 0.00280 0.02141 0.01017 AFIX 43 H4 2 0.178318 0.650750 0.357740 11.00000 -1.20000 AFIX 0 C10 1 1.118322 0.559845 -0.378613 11.00000 0.04102 0.04605 = 0.02976 -0.00260 0.01776 -0.00018 C24 1 0.674946 0.724442 0.207801 11.00000 0.05140 0.05347 = 0.03470 -0.00805 0.01832 -0.00707 AFIX 43 H24 2 0.580781 0.707231 0.219487 11.00000 -1.20000 AFIX 0 C13 1 0.894638 0.639838 -0.248247 11.00000 0.04475 0.04960 = 0.02978 0.00654 0.01940 -0.00097 AFIX 43 H13 2 0.883231 0.674447 -0.292433 11.00000 -1.20000 AFIX 0 C3 1 0.299576 0.608682 0.275681 11.00000 0.04729 0.04284 = 0.02688 0.00800 0.01619 0.00491 AFIX 43 H3 2 0.274188 0.647221 0.235901 11.00000 -1.20000 AFIX 0 C5 1 0.278404 0.553312 0.408333 11.00000 0.03301 0.04058 = 0.02309 -0.00329 0.01417 -0.00543 C11 1 1.062709 0.564449 -0.317521 11.00000 0.03939 0.05583 = 0.03112 -0.00621 0.01744 -0.00378 C2 1 0.394770 0.549857 0.261216 11.00000 0.03225 0.03577 = 0.01951 -0.00440 0.01027 -0.00791 C12 1 0.988309 0.575918 -0.248077 11.00000 0.03113 0.05261 = 0.02586 -0.00786 0.01529 -0.00547 C16 1 0.924597 0.536803 -0.117673 11.00000 0.03948 0.04674 = 0.02323 0.00242 0.01139 0.00475 AFIX 43 H16 2 0.934004 0.501830 -0.073962 11.00000 -1.20000 AFIX 0 C23 1 0.426238 0.794478 -0.013801 11.00000 0.04137 0.02961 = 0.06351 -0.00106 0.00848 -0.00076 AFIX 43 H23 2 0.534603 0.801769 -0.008113 11.00000 -1.20000 AFIX 0 C17 1 1.004819 0.524961 -0.181413 11.00000 0.03913 0.05105 = 0.03164 -0.00378 0.01508 0.00888 AFIX 43 H17 2 1.069619 0.482967 -0.179576 11.00000 -1.20000 AFIX 0 C21 1 0.164952 0.841627 -0.056272 11.00000 0.05690 0.04796 = 0.05628 -0.00437 0.00301 0.02420 AFIX 43 H21 2 0.093377 0.879472 -0.078918 11.00000 -1.20000 AFIX 0 C28 1 0.847822 0.726201 0.123051 11.00000 0.05496 0.10633 = 0.05220 -0.03618 0.02895 -0.03154 AFIX 43 H28 2 0.878091 0.710353 0.074262 11.00000 -1.20000 AFIX 0 C6 1 0.372449 0.494005 0.393239 11.00000 0.04837 0.03520 = 0.02501 0.00479 0.01669 -0.00065 AFIX 43 H6 2 0.396800 0.454969 0.432440 11.00000 -1.20000 AFIX 0 C9 1 0.177439 0.556516 0.549796 11.00000 0.03888 0.04013 = 0.03039 -0.00073 0.01789 0.00192 C19 1 0.222216 0.720288 0.003533 11.00000 0.04044 0.05115 = 0.05716 0.00676 0.02196 0.00519 AFIX 43 H19 2 0.186275 0.675155 0.021362 11.00000 -1.20000 AFIX 0 C8 1 0.222820 0.555286 0.485194 11.00000 0.03886 0.04159 = 0.03000 0.00003 0.01628 -0.00001 C14 1 0.818986 0.651861 -0.183181 11.00000 0.03751 0.04160 = 0.03208 0.00045 0.01778 0.00220 AFIX 43 H14 2 0.759335 0.695336 -0.182889 11.00000 -1.20000 AFIX 0 C7 1 0.430119 0.492562 0.320402 11.00000 0.04368 0.03327 = 0.02819 -0.00359 0.01663 0.00188 AFIX 43 H7 2 0.493395 0.452619 0.311089 11.00000 -1.20000 AFIX 0 C18 1 0.739147 0.611489 -0.051171 11.00000 0.03066 0.04018 = 0.02216 -0.00650 0.01016 -0.00577 C1 1 0.462764 0.547172 0.183306 11.00000 0.03707 0.04519 = 0.02021 -0.00542 0.01078 -0.01030 C20 1 0.112419 0.774646 -0.030210 11.00000 0.03723 0.07078 = 0.06223 0.00029 0.01416 0.01358 AFIX 43 H20 2 0.004566 0.766227 -0.035298 11.00000 -1.20000 AFIX 0 C22 1 0.324551 0.851563 -0.048264 11.00000 0.06329 0.03005 = 0.07825 0.00303 0.00695 0.00503 AFIX 43 H22 2 0.363408 0.896113 -0.065820 11.00000 -1.20000 AFIX 0 C25 1 0.768105 0.772277 0.265447 11.00000 0.06073 0.05704 = 0.03200 -0.01079 0.01191 -0.00157 AFIX 43 H25 2 0.737049 0.786847 0.314460 11.00000 -1.20000 AFIX 0 C26 1 0.906134 0.797851 0.249572 11.00000 0.05473 0.06915 = 0.04415 -0.01853 0.00070 -0.01176 AFIX 43 H26 2 0.971102 0.830704 0.287002 11.00000 -1.20000 AFIX 0 C27 1 0.946900 0.774147 0.177460 11.00000 0.05753 0.13049 = 0.07049 -0.04554 0.02814 -0.04392 AFIX 43 H27 2 1.041246 0.790309 0.165098 11.00000 -1.20000 AFIX 0 HWA 2 0.336911 0.539390 -0.020860 11.00000 0.06193 HWB 2 0.404329 0.554379 -0.082366 11.00000 0.06195 HKLF 4 REM mo_H2L1Co_Celia_0m_a.res in P2(1)/n REM R1 = 0.0281 for 3774 Fo > 4sig(Fo) and 0.0343 for all 4267 data REM 328 parameters refined using 1 restraints END WGHT 0.0246 1.6563 REM Highest difference peak 0.337, deepest hole -0.214, 1-sigma level 0.039 Q1 1 0.6895 0.6943 -0.0678 11.00000 0.05 0.34 Q2 1 0.7976 0.5400 0.0066 11.00000 0.05 0.33 Q3 1 0.6802 0.5807 0.0085 11.00000 0.05 0.32 Q4 1 0.6233 0.6465 -0.0388 11.00000 0.05 0.31 Q5 1 0.9354 0.7234 0.2006 11.00000 0.05 0.21 ; _shelx_res_checksum 977 _shelx_hkl_file ; 1 0 0 0.00 0.60 1 0 0 2.10 0.90 -1 0 0 0.90 0.70 -2 0 0 153.68 6.30 -2 0 0 140.09 5.60 2 0 0 152.78 6.30 2 0 0 148.79 5.80 -3 0 0 -0.90 2.20 3 0 0 -1.70 1.90 3 0 0 -1.00 1.90 -3 0 0 -1.30 1.70 4 0 0 88.09 6.30 -4 0 0 97.99 5.90 4 0 0 105.09 6.60 -4 0 0 83.49 6.50 -5 0 0 1.40 2.70 -5 0 0 -6.40 3.60 5 0 0 -2.50 3.20 5 0 0 -3.30 3.40 -6 0 0 259.37 11.90 6 0 0 241.08 12.40 6 0 0 252.97 13.60 -6 0 0 239.28 13.10 -7 0 0 -10.10 5.80 7 0 0 -14.50 5.30 -7 0 0 -4.80 4.60 7 0 0 -2.00 5.10 -8 0 0 45.00 9.10 8 0 0 48.80 8.90 -8 0 0 35.60 7.30 9 0 0 -0.60 7.70 -9 0 0 2.80 8.60 -9 0 0 3.30 8.20 -10 0 0 135.89 18.20 10 0 0 164.18 17.90 2 -1 0 456.45 14.70 -2 -1 0 445.96 14.30 -2 -1 0 480.55 14.00 2 -1 0 453.35 14.30 2 1 0 466.65 14.50 -2 1 0 470.45 14.30 -2 1 0 462.05 14.70 2 1 0 421.86 13.90 3 -1 0 397.16 14.20 -3 -1 0 398.46 13.90 3 -1 0 409.36 13.70 -3 -1 0 422.16 13.40 3 1 0 400.16 13.50 -3 1 0 417.16 13.60 -3 1 0 392.96 14.20 3 1 0 396.66 14.00 -4 -1 0 19.60 3.20 4 -1 0 23.00 4.00 4 -1 0 18.40 3.70 -4 -1 0 18.50 3.80 4 1 0 19.70 3.50 -4 1 0 21.80 3.50 4 1 0 18.30 3.60 -4 1 0 20.80 4.20 -5 -1 0 100.09 8.20 5 -1 0 107.49 8.80 -5 -1 0 111.29 6.90 5 -1 0 107.39 7.70 5 1 0 117.49 8.00 -5 1 0 109.79 8.90 -5 1 0 97.69 7.00 5 1 0 110.19 8.10 -6 -1 0 719.33 33.70 6 -1 0 882.41 29.30 6 -1 0 892.71 30.30 -6 -1 0 897.71 30.00 -6 1 0 872.01 28.80 6 1 0 888.01 30.30 -6 1 0 872.81 30.30 6 1 0 852.41 28.90 7 -1 0 109.39 11.20 -7 -1 0 109.89 11.70 7 -1 0 102.19 11.10 -7 -1 0 107.79 9.70 -7 1 0 106.39 10.10 -7 1 0 112.99 12.00 7 1 0 104.39 9.90 7 1 0 108.09 11.80 8 -1 0 157.98 12.80 -8 -1 0 183.78 12.70 -8 -1 0 141.19 13.90 -8 1 0 162.88 14.50 8 1 0 119.89 13.60 -8 1 0 105.29 11.20 8 1 0 162.08 13.30 -9 -1 0 4.50 8.40 -9 -1 0 24.40 8.20 9 -1 0 7.70 8.50 9 1 0 15.40 8.40 -9 1 0 8.00 9.20 -10 -1 0 71.69 13.10 -10 -1 0 28.10 12.00 10 -1 0 49.00 11.60 -10 1 0 30.50 19.00 10 1 0 68.99 13.00 0 -2 0 614.04 17.30 0 2 0 547.55 16.50 -1 -2 0 1185.68 33.60 -1 -2 0 1182.58 33.70 1 -2 0 1228.98 34.40 1 -2 0 1218.58 34.20 1 2 0 1221.98 33.80 -1 2 0 1263.17 34.30 1 2 0 1189.98 33.70 -2 -2 0 2406.46 67.39 2 -2 0 2561.74 68.19 -2 -2 0 2455.95 67.09 -2 2 0 2565.24 67.79 2 2 0 2339.27 67.09 2 2 0 2472.55 67.59 -2 2 0 2070.89 68.79 -3 -2 0 402.06 14.00 -3 -2 0 424.96 13.50 3 -2 0 408.66 14.60 3 -2 0 414.96 14.30 3 2 0 424.36 13.80 3 2 0 406.36 14.10 -3 2 0 406.66 14.80 -3 2 0 446.46 14.20 -4 -2 0 425.36 15.50 -4 -2 0 440.46 14.70 4 -2 0 436.26 16.10 4 -2 0 415.46 15.40 -4 2 0 454.65 15.40 -4 2 0 416.26 16.00 4 2 0 404.26 14.80 4 2 0 429.46 15.60 5 -2 0 133.69 8.80 -5 -2 0 146.19 9.00 -5 -2 0 156.68 8.10 5 2 0 162.18 8.50 -5 2 0 139.49 8.30 5 2 0 153.28 9.50 -5 2 0 137.69 9.60 -6 -2 0 68.89 8.60 6 -2 0 67.19 8.10 6 -2 0 72.49 8.70 -6 -2 0 61.59 7.00 -6 2 0 65.09 8.20 6 2 0 59.79 7.70 6 2 0 73.39 7.70 -6 2 0 62.79 6.80 -7 -2 0 1048.80 36.00 -7 -2 0 1049.59 34.50 7 -2 0 1058.09 35.90 7 -2 0 1058.79 37.00 -7 2 0 1019.70 35.00 -7 2 0 1081.59 37.00 7 2 0 1058.59 35.50 -8 -2 0 24.70 7.70 -8 -2 0 32.90 6.60 8 -2 0 30.60 7.80 8 2 0 11.20 8.10 -8 2 0 37.40 9.50 -8 2 0 16.60 7.40 8 2 0 32.60 7.70 -9 -2 0 150.18 16.10 -9 -2 0 162.98 14.60 9 -2 0 167.38 16.50 -9 2 0 153.78 15.90 9 2 0 153.28 15.30 -9 2 0 138.79 16.40 0 -3 0 0.20 1.30 0 3 0 -0.10 0.50 0 3 0 -1.10 1.20 1 -3 0 2400.66 66.79 1 -3 0 2296.17 67.09 1 -3 0 2485.55 66.99 1 3 0 2402.16 66.09 -1 3 0 2404.46 66.79 -1 3 0 2418.46 66.99 2 -3 0 156.38 6.70 -2 -3 0 149.59 5.60 -2 -3 0 162.58 5.90 2 -3 0 167.78 7.00 -2 3 0 169.18 6.60 2 3 0 161.88 6.20 2 3 0 159.98 5.80 -2 3 0 162.48 8.00 -3 -3 0 603.24 19.00 3 -3 0 629.74 20.60 3 -3 0 632.94 20.20 -3 -3 0 630.94 19.60 3 3 0 610.44 19.30 -3 3 0 622.84 19.90 -3 3 0 642.94 20.80 3 3 0 648.44 20.00 4 -3 0 704.83 23.90 4 -3 0 699.83 23.40 -4 -3 0 704.73 22.90 -4 -3 0 711.03 22.20 4 3 0 706.83 22.60 -4 3 0 685.13 23.90 -4 3 0 747.73 23.30 4 3 0 741.13 23.70 5 -3 0 263.27 12.20 -5 -3 0 274.27 12.10 -5 -3 0 251.17 10.90 5 3 0 263.37 11.60 -5 3 0 257.07 13.00 5 3 0 265.57 12.90 -6 -3 0 103.59 9.10 -6 -3 0 84.49 7.60 6 -3 0 120.19 9.90 6 -3 0 87.09 9.40 -6 3 0 90.19 8.10 6 3 0 87.69 8.10 -6 3 0 96.09 9.70 6 3 0 101.09 9.40 7 -3 0 7.00 5.80 -7 -3 0 12.40 5.90 -7 -3 0 10.30 5.20 7 -3 0 14.70 6.90 7 3 0 14.80 5.90 -7 3 0 9.70 6.80 7 3 0 11.10 6.60 -7 3 0 9.30 5.50 8 -3 0 52.39 9.40 -8 -3 0 70.19 8.40 -8 -3 0 69.69 9.80 8 3 0 65.69 9.10 -8 3 0 65.79 8.80 8 3 0 67.19 10.50 -8 3 0 79.09 11.50 -9 -3 0 55.19 9.40 9 -3 0 54.49 11.00 -9 -3 0 61.29 10.80 -9 3 0 64.49 10.60 9 3 0 53.39 10.10 -9 3 0 56.79 11.80 0 -4 0 108.59 5.40 0 4 0 116.89 5.50 0 4 0 105.79 3.80 0 4 0 113.39 3.90 2 -4 0 74.69 4.80 -2 -4 0 78.59 3.20 2 -4 0 63.09 4.50 -2 -4 0 78.19 3.30 -2 4 0 72.19 4.40 -2 4 0 80.29 5.10 2 4 0 74.49 4.30 2 4 0 74.59 4.00 3 -4 0 2034.70 58.69 3 -4 0 1918.11 58.19 -3 -4 0 2128.69 56.89 -3 4 0 1969.40 58.69 -3 4 0 2031.60 58.09 3 4 0 2013.30 57.69 -4 -4 0 614.14 18.60 4 -4 0 580.04 20.10 -4 -4 0 546.45 18.90 4 -4 0 582.64 20.40 -4 4 0 580.24 19.60 4 4 0 567.64 18.90 -4 4 0 589.14 20.90 4 4 0 570.94 19.50 -5 -4 0 50.59 5.30 5 -4 0 67.09 7.40 -5 -4 0 48.40 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217.38 16.60 -8 -8 -4 212.38 15.90 8 -8 4 247.28 17.70 8 8 4 208.78 16.50 9 -9 -4 -4.40 9.30 9 -9 -4 5.70 5.50 -9 9 4 -8.60 10.00 9 9 -4 4.70 10.70 9 9 -4 -3.60 7.10 9 9 -4 -8.60 9.50 8 -9 -4 99.19 9.30 8 -9 -4 75.39 11.70 8 -9 -4 93.59 13.60 8 9 -4 95.59 10.70 -8 9 4 106.39 13.60 8 9 -4 83.79 11.80 8 9 -4 104.99 11.00 7 -9 -4 134.09 14.00 7 -9 -4 120.99 13.80 7 -9 -4 119.99 9.00 7 9 -4 98.09 9.60 7 9 -4 122.29 10.80 7 9 -4 97.49 12.70 -7 9 4 105.19 12.70 6 -9 -4 335.07 16.60 6 -9 -4 304.57 13.20 6 -9 -4 319.47 17.30 6 9 -4 308.17 16.60 -6 9 4 301.87 15.40 -6 9 4 301.87 17.90 6 9 -4 321.17 13.30 5 -9 -4 27.90 6.50 5 -9 -4 22.70 4.40 -5 9 4 34.70 7.50 5 9 -4 39.80 6.90 5 9 -4 34.10 4.10 5 9 -4 34.20 4.40 -5 9 4 40.70 6.60 4 -9 -4 43.90 6.50 4 -9 -4 49.80 6.00 4 -9 -4 44.90 6.10 -4 9 4 45.10 6.10 4 9 -4 47.00 4.00 4 9 -4 45.30 3.70 -4 9 4 58.09 7.50 4 9 -4 51.59 7.10 3 -9 -4 98.69 7.40 3 -9 -4 78.09 7.70 -3 9 4 95.29 6.40 3 9 -4 95.19 3.60 3 9 -4 96.99 3.90 3 9 -4 94.79 10.80 -3 9 4 97.79 8.80 2 -9 -4 740.03 24.30 2 -9 -4 771.82 24.70 -2 -9 4 716.83 26.50 -2 9 4 749.92 24.80 -2 9 4 722.63 25.10 -2 9 4 747.03 24.70 2 9 -4 738.43 26.20 -1 -9 4 1184.68 40.10 1 -9 -4 1200.28 37.40 1 -9 -4 1269.77 37.40 1 9 -4 1246.48 39.70 -1 9 4 1353.66 38.40 1 9 -4 1214.88 34.60 -1 9 4 1203.38 38.00 1 9 -4 1239.08 34.50 -1 9 4 1256.67 38.90 0 -9 -4 2596.14 75.99 0 -9 -4 2702.63 76.09 0 -9 4 2675.33 79.59 0 9 -4 2718.93 74.69 0 9 4 2685.53 76.89 0 9 -4 2667.03 75.09 0 9 4 2696.33 77.09 1 -9 4 151.48 10.50 1 -9 4 138.79 4.90 -1 -9 -4 147.39 6.90 -1 -9 -4 145.99 7.30 1 9 4 139.29 7.80 -1 9 -4 133.89 7.80 1 9 4 131.89 7.90 -1 9 -4 139.39 6.50 -2 -9 -4 1962.00 56.99 2 -9 4 1921.01 56.99 2 -9 4 2086.39 61.19 -2 -9 -4 1858.41 56.79 2 -9 4 1937.01 56.79 2 9 4 1973.00 57.99 -2 9 -4 2113.89 57.69 2 9 4 2014.70 58.49 -2 9 -4 1970.80 58.49 3 -9 4 173.78 11.80 3 -9 4 171.28 9.50 -3 -9 -4 178.78 8.40 3 -9 4 184.58 9.60 -3 -9 -4 168.58 8.70 3 9 4 172.08 9.60 3 9 4 164.98 9.90 -3 9 -4 169.78 9.50 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9.30 7 -10 -4 27.80 5.70 7 -10 -4 40.60 9.50 -7 10 4 20.70 9.00 7 10 -4 37.10 6.90 7 10 -4 22.70 5.60 7 10 -4 27.60 8.70 6 -10 -4 658.13 25.80 6 -10 -4 655.53 25.50 6 -10 -4 596.14 21.80 -6 10 4 576.84 25.70 6 10 -4 644.24 26.20 6 10 -4 496.55 25.70 6 10 -4 624.54 21.00 -6 10 4 626.04 24.90 5 -10 -4 25.50 5.00 5 -10 -4 26.80 6.50 5 10 -4 24.30 3.80 -5 10 4 23.10 5.80 5 10 -4 23.70 4.10 -5 10 4 27.20 7.00 5 10 -4 38.20 7.60 4 -10 -4 744.43 26.20 4 -10 -4 722.33 26.20 4 10 -4 712.93 22.10 -4 10 4 693.33 26.50 4 10 -4 712.43 21.60 4 10 -4 743.83 27.70 -4 10 4 770.52 26.10 3 -10 -4 287.37 12.80 3 -10 -4 294.37 13.30 3 10 -4 273.27 8.70 -3 10 4 300.97 13.20 3 10 -4 285.27 8.50 -3 10 4 279.47 14.00 -3 10 4 285.57 12.30 -2 -10 4 222.28 13.20 2 -10 -4 222.08 10.50 2 -10 -4 211.58 10.90 -2 10 4 248.18 11.40 2 10 -4 242.08 12.90 -2 10 4 240.78 11.40 -2 10 4 224.58 11.60 1 -10 -4 1260.47 38.80 1 -10 -4 1285.07 39.10 -1 -10 4 1294.37 42.60 1 10 -4 1253.47 36.10 1 10 -4 1236.98 36.20 -1 10 4 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25.70 5 11 -4 623.04 20.60 -5 11 4 684.23 26.60 -5 11 4 640.14 24.70 5 11 -4 654.13 26.50 4 -11 -4 118.49 10.40 -4 11 4 124.39 11.30 -4 11 4 115.09 9.50 4 11 -4 126.89 5.90 4 11 -4 124.29 5.40 4 11 -4 141.89 11.70 3 -11 -4 1401.16 42.10 3 -11 -4 1266.77 42.00 3 11 -4 1404.96 46.20 -3 11 4 1411.06 42.60 3 11 -4 1269.77 37.30 -3 11 4 1381.56 42.10 -3 11 4 1400.96 43.50 3 11 -4 1294.37 37.40 2 -11 -4 8.20 3.50 -2 -11 4 3.40 5.60 2 -11 -4 5.30 3.80 -2 11 4 2.90 4.00 -2 11 4 5.20 4.30 2 11 -4 3.10 4.60 1 -11 -4 2080.09 61.99 1 -11 -4 2190.08 61.89 -1 -11 4 2253.37 66.69 -1 11 4 2137.09 64.59 1 11 -4 2209.88 65.79 1 11 -4 2013.30 59.29 -1 11 4 2161.18 63.29 -1 11 4 2229.88 63.49 1 11 -4 2032.70 59.49 0 -11 -4 115.19 6.20 0 -11 4 106.79 10.30 0 -11 -4 108.99 6.60 0 11 -4 117.99 5.90 0 11 4 120.69 7.90 0 11 4 94.49 7.90 0 11 -4 108.09 5.20 0 11 -4 105.39 9.20 -1 -11 -4 534.35 17.30 1 -11 4 553.44 22.90 -1 -11 -4 532.75 17.10 1 11 4 538.25 19.30 -1 11 -4 542.25 18.70 1 11 4 542.65 19.20 -1 11 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16.50 2 -1 -18 284.97 20.70 -2 -1 18 239.08 19.40 -2 -1 18 280.67 17.10 2 1 -18 303.47 21.80 -2 1 18 258.87 17.50 -1 -1 18 13.30 7.60 1 -1 -18 3.00 10.00 -1 1 18 24.30 11.10 1 1 -18 3.80 10.00 -1 1 18 23.30 9.10 0 -1 18 138.49 14.20 0 -1 18 133.89 15.60 0 -1 -18 151.48 20.20 0 1 18 129.99 15.30 -1 -1 -18 31.30 13.10 1 -1 18 37.60 11.40 1 1 18 50.39 10.90 -1 1 -18 52.79 12.90 -5 -2 18 23.40 8.10 -5 -2 18 25.60 7.60 5 -2 -18 40.60 13.80 -5 -2 18 27.10 8.90 5 2 -18 33.00 11.70 -5 2 18 34.00 6.10 -5 2 18 26.80 9.70 -5 2 18 25.00 11.20 4 -2 -18 64.19 14.40 -4 -2 18 56.79 9.00 -4 -2 18 62.99 9.60 -4 -2 18 46.50 9.10 4 2 -18 62.29 13.00 -4 2 18 68.39 11.10 -4 2 18 46.60 12.30 -3 -2 18 356.66 19.50 -3 -2 18 329.07 20.10 -3 -2 18 365.96 18.50 3 -2 -18 351.46 23.20 -3 2 18 333.07 22.60 3 2 -18 333.77 21.50 -3 2 18 327.17 19.60 2 -2 -18 27.40 11.60 -2 -2 18 51.59 10.90 -2 -2 18 48.10 8.90 -2 2 18 27.90 11.50 2 2 -18 48.50 11.60 -2 2 18 35.40 9.20 -1 -2 18 311.87 21.20 -1 -2 18 354.26 18.50 1 -2 -18 284.17 32.70 1 2 -18 324.87 22.60 -1 2 18 339.77 19.30 0 -2 -18 7.40 10.90 0 -2 18 13.10 7.60 0 2 -18 7.50 11.90 0 2 18 4.40 14.20 1 -2 18 59.69 10.40 -1 -2 -18 50.39 14.10 1 -2 18 66.29 17.20 1 2 18 47.00 10.60 -1 2 -18 61.59 14.40 -5 -3 18 313.57 17.20 -5 -3 18 311.57 18.20 -5 -3 18 329.17 18.00 5 -3 -18 350.36 23.90 -5 3 18 320.07 14.20 5 3 -18 334.67 22.20 -5 3 18 319.47 20.50 -4 -3 18 1.90 7.50 -4 -3 18 7.80 8.00 -4 -3 18 10.00 6.70 -4 3 18 7.30 8.70 4 3 -18 21.50 9.80 3 -3 -18 337.97 25.70 -3 -3 18 318.97 19.60 -3 -3 18 334.47 17.50 -3 -3 18 325.17 19.10 -3 3 18 321.17 19.30 3 3 -18 348.17 22.60 -2 -3 18 304.97 16.40 2 -3 -18 286.87 31.80 -2 -3 18 288.77 19.30 2 3 -18 281.27 21.40 -2 3 18 265.97 18.90 -1 -3 18 29.30 7.90 -1 -3 18 39.50 10.20 1 3 -18 30.70 11.30 -1 3 18 10.80 9.20 0 -3 18 21.30 8.50 0 -3 18 3.10 13.00 0 -3 -18 42.90 11.90 0 3 18 19.70 10.70 0 3 -18 -3.70 11.40 -5 -4 18 9.00 6.40 -5 -4 18 -14.20 6.80 5 -4 -18 -11.20 9.70 -5 -4 18 -1.20 7.30 -5 4 18 2.20 4.60 5 4 -18 -11.60 9.10 -5 4 18 7.40 11.30 -4 -4 18 559.84 23.80 -4 -4 18 605.64 23.20 4 -4 -18 523.25 29.70 -4 -4 18 576.54 25.90 4 4 -18 569.34 28.20 -4 4 18 591.64 30.30 -3 -4 18 53.89 8.30 -3 -4 18 25.60 8.30 -3 -4 18 45.30 10.40 3 -4 -18 53.79 20.20 -3 4 18 35.20 9.80 3 4 -18 55.49 11.10 -2 -4 18 195.48 14.00 -2 -4 18 204.48 16.70 2 4 -18 218.68 18.10 -2 4 18 183.58 17.40 -1 -4 18 24.10 7.80 -1 -4 18 32.60 9.70 1 -4 -18 1.50 10.70 1 4 -18 10.00 10.10 0 -4 18 -4.20 10.30 0 -4 18 -14.20 6.80 0 -4 -18 17.80 11.10 0 4 -18 29.50 11.30 0 4 18 -3.90 8.60 -4 -5 18 99.49 10.70 4 -5 -18 104.69 14.50 -4 -5 18 71.59 8.30 -4 -5 18 94.39 12.10 4 5 -18 92.29 13.10 -4 5 18 81.29 14.50 3 -5 -18 80.39 13.50 -3 -5 18 55.59 11.00 -3 -5 18 79.99 9.50 -3 -5 18 87.89 11.00 3 5 -18 91.89 13.20 -2 -5 18 459.15 20.40 2 -5 -18 518.35 27.60 -2 -5 18 454.15 24.90 2 5 -18 456.65 25.60 1 -5 -18 40.50 11.70 -1 -5 18 37.20 8.10 -1 -5 18 39.00 9.80 1 5 -18 28.80 11.40 -1 5 18 40.50 10.30 0 -5 -18 397.16 26.40 0 -5 18 396.66 22.90 0 -5 18 383.16 19.50 0 5 -18 411.16 25.10 0 5 18 427.96 22.60 -4 -6 18 43.60 6.60 -4 -6 18 47.30 10.50 4 -6 -18 55.59 12.50 -4 -6 18 44.30 6.90 4 6 -18 69.39 11.90 -4 6 18 60.49 11.10 3 -6 -18 184.88 19.90 -3 -6 18 193.58 12.30 -3 -6 18 187.18 17.60 -3 6 18 186.68 18.20 3 6 -18 197.48 19.00 -2 -6 18 100.69 13.80 -2 -6 18 114.09 11.20 2 -6 -18 102.99 15.00 -2 -6 18 130.19 13.00 2 6 -18 120.99 15.00 -2 6 18 132.89 16.40 -1 -6 18 354.36 19.90 1 -6 -18 359.36 24.70 -1 -6 18 368.16 23.20 -1 -6 18 328.57 17.30 1 6 -18 344.77 22.60 -1 6 18 353.36 22.00 -3 -7 18 66.99 7.00 -3 -7 18 78.19 12.60 3 -7 -18 56.39 13.40 -3 -7 18 55.69 7.10 3 7 -18 54.89 12.40 -3 7 18 52.99 11.30 -2 -7 18 31.00 11.00 -2 -7 18 18.30 6.10 -2 -7 18 21.00 7.40 2 -7 -18 20.40 12.30 -2 7 18 9.40 9.40 2 7 -18 21.80 9.90 -3 0 19 299.27 25.70 3 0 -19 296.17 22.30 -3 0 19 298.57 18.40 2 0 -19 -3.50 11.10 -2 0 19 7.30 12.10 -2 0 19 2.90 8.50 1 0 -19 -2.00 10.30 -1 0 19 17.10 9.20 -3 -1 19 214.18 16.20 3 -1 -19 194.18 19.50 3 1 -19 159.48 27.70 -3 1 19 166.48 19.70 -3 1 19 198.08 17.10 -2 -1 19 56.29 10.00 2 -1 -19 70.79 13.80 2 1 -19 75.09 16.60 -2 1 19 50.69 10.40 1 -1 -19 243.28 21.30 -1 -1 19 274.17 17.80 -1 -1 19 279.07 23.30 1 1 -19 259.47 22.40 3 -2 -19 -4.00 10.40 -3 -2 19 5.50 7.60 -3 -2 19 3.20 9.60 -3 -2 19 -6.50 7.90 -3 2 19 -11.80 13.90 -2 -2 19 504.55 23.30 2 -2 -19 520.35 29.30 -2 -3 19 17.70 8.30 2 -3 -19 15.50 12.00 -2 -3 19 34.40 10.80 -2 3 19 28.40 10.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 20359 _olex2_submission_special_instructions 'No special instructions were received' _publcif_funding_html ; ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.54190(3) 0.63838(2) 0.04257(2) 0.02590(10) Uani 1 1 d . U . . . OW O 0.37848(17) 0.57229(8) -0.04226(9) 0.0349(3) Uani 1 1 d . . . . . O3 O 0.65321(16) 0.66969(8) -0.05590(8) 0.0381(2) Uani 1 1 d . U . . . O4 O 0.74575(16) 0.56494(8) 0.00778(8) 0.0381(2) Uani 1 1 d . . . . . O1 O 0.43467(17) 0.60360(8) 0.13464(8) 0.0427(3) Uani 1 1 d . . . . . O2 O 0.5408(2) 0.49101(10) 0.17316(9) 0.0573(4) Uani 1 1 d . . . . . N1 N 0.37804(18) 0.72955(9) 0.01177(10) 0.0329(4) Uani 1 1 d . . . . . N2 N 0.71133(19) 0.70131(9) 0.13637(10) 0.0350(4) Uani 1 1 d . . . . . C15 C 0.8310(2) 0.59963(10) -0.11800(11) 0.0278(4) Uani 1 1 d . . . . . C4 C 0.2418(3) 0.61081(12) 0.34863(13) 0.0405(5) Uani 1 1 d . . . . . H4 H 0.1783 0.6508 0.3577 0.049 Uiso 1 1 calc R U . . . C10 C 1.1183(2) 0.55985(12) -0.37861(12) 0.0374(5) Uani 1 1 d . . . . . C24 C 0.6749(3) 0.72444(13) 0.20780(13) 0.0452(5) Uani 1 1 d . . . . . H24 H 0.5808 0.7072 0.2195 0.054 Uiso 1 1 calc R U . . . C13 C 0.8946(2) 0.63984(12) -0.24825(12) 0.0396(5) Uani 1 1 d . . . . . H13 H 0.8832 0.6744 -0.2924 0.048 Uiso 1 1 calc R U . . . C3 C 0.2996(2) 0.60868(12) 0.27568(12) 0.0378(5) Uani 1 1 d . . . . . H3 H 0.2742 0.6472 0.2359 0.045 Uiso 1 1 calc R U . . . C5 C 0.2784(2) 0.55331(11) 0.40833(11) 0.0310(4) Uani 1 1 d . . . . . C11 C 1.0627(2) 0.56445(12) -0.31752(13) 0.0406(5) Uani 1 1 d . . . . . C2 C 0.3948(2) 0.54986(10) 0.26122(11) 0.0285(4) Uani 1 1 d . . . . . C12 C 0.9883(2) 0.57592(12) -0.24808(12) 0.0351(4) Uani 1 1 d . . . . . C16 C 0.9246(2) 0.53680(12) -0.11767(12) 0.0358(4) Uani 1 1 d . . . . . H16 H 0.9340 0.5018 -0.0740 0.043 Uiso 1 1 calc R U . . . C23 C 0.4262(3) 0.79448(11) -0.01380(15) 0.0454(5) Uani 1 1 d . . . . . H23 H 0.5346 0.8018 -0.0081 0.055 Uiso 1 1 calc R U . . . C17 C 1.0048(2) 0.52496(12) -0.18141(12) 0.0395(5) Uani 1 1 d . . . . . H17 H 1.0696 0.4830 -0.1796 0.047 Uiso 1 1 calc R U . . . C21 C 0.1650(3) 0.84163(14) -0.05627(16) 0.0554(6) Uani 1 1 d . . . . . H21 H 0.0934 0.8795 -0.0789 0.066 Uiso 1 1 calc R U . . . C28 C 0.8478(3) 0.72620(17) 0.12305(16) 0.0685(8) Uani 1 1 d . . . . . H28 H 0.8781 0.7104 0.0743 0.082 Uiso 1 1 calc R U . . . C6 C 0.3724(2) 0.49400(11) 0.39324(12) 0.0349(4) Uani 1 1 d . . . . . H6 H 0.3968 0.4550 0.4324 0.042 Uiso 1 1 calc R U . . . C9 C 0.1774(2) 0.55652(11) 0.54980(12) 0.0349(4) Uani 1 1 d . . . . . C19 C 0.2222(3) 0.72029(13) 0.00353(15) 0.0478(5) Uani 1 1 d . . . . . H19 H 0.1863 0.6752 0.0214 0.057 Uiso 1 1 calc R U . . . C8 C 0.2228(2) 0.55529(11) 0.48519(12) 0.0355(4) Uani 1 1 d . . . . . C14 C 0.8190(2) 0.65186(11) -0.18318(12) 0.0355(4) Uani 1 1 d . . . . . H14 H 0.7593 0.6953 -0.1829 0.043 Uiso 1 1 calc R U . . . C7 C 0.4301(2) 0.49256(11) 0.32040(12) 0.0337(4) Uani 1 1 d . . . . . H7 H 0.4934 0.4526 0.3111 0.040 Uiso 1 1 calc R U . . . C18 C 0.7391(2) 0.61149(11) -0.05117(11) 0.0303(4) Uani 1 1 d . . . . . C1 C 0.4628(2) 0.54717(11) 0.18331(11) 0.0335(4) Uani 1 1 d . . . . . C20 C 0.1124(3) 0.77465(15) -0.03021(16) 0.0563(6) Uani 1 1 d . . . . . H20 H 0.0046 0.7662 -0.0353 0.068 Uiso 1 1 calc R U . . . C22 C 0.3246(3) 0.85156(12) -0.04826(18) 0.0587(7) Uani 1 1 d . . . . . H22 H 0.3634 0.8961 -0.0658 0.070 Uiso 1 1 calc R U . . . C25 C 0.7681(3) 0.77228(13) 0.26545(14) 0.0497(6) Uani 1 1 d . . . . . H25 H 0.7370 0.7868 0.3145 0.060 Uiso 1 1 calc R U . . . C26 C 0.9061(3) 0.79785(15) 0.24957(15) 0.0578(6) Uani 1 1 d . . . . . H26 H 0.9711 0.8307 0.2870 0.069 Uiso 1 1 calc R U . . . C27 C 0.9469(3) 0.7741(2) 0.17746(19) 0.0840(10) Uani 1 1 d . . . . . H27 H 1.0412 0.7903 0.1651 0.101 Uiso 1 1 calc R U . . . HWA H 0.337(3) 0.5394(15) -0.0209(17) 0.062(9) Uiso 1 1 d . . . . . HWB H 0.404(3) 0.5544(15) -0.0824(18) 0.062(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 0.03246(15) 0.02835(15) 0.02037(14) 0.00044(10) 0.01324(10) 0.00087(10) OW 0.0426(8) 0.0354(8) 0.0306(8) -0.0076(6) 0.0167(6) -0.0039(6) O3 0.0454(6) 0.0465(6) 0.0279(5) -0.0008(4) 0.0196(4) -0.0002(5) O4 0.0454(6) 0.0465(6) 0.0279(5) -0.0008(4) 0.0196(4) -0.0002(5) O1 0.0557(9) 0.0502(9) 0.0288(7) 0.0043(6) 0.0231(7) -0.0090(7) O2 0.0808(12) 0.0659(11) 0.0356(8) -0.0006(7) 0.0346(8) 0.0184(9) N1 0.0340(9) 0.0315(8) 0.0353(9) -0.0029(7) 0.0121(7) 0.0030(7) N2 0.0359(9) 0.0434(9) 0.0272(8) -0.0048(7) 0.0107(7) -0.0023(7) C15 0.0254(9) 0.0388(10) 0.0208(9) -0.0055(7) 0.0089(7) -0.0046(8) C4 0.0466(12) 0.0451(12) 0.0355(11) 0.0028(9) 0.0214(9) 0.0102(10) C10 0.0410(11) 0.0460(11) 0.0298(10) -0.0026(9) 0.0178(9) -0.0002(9) C24 0.0514(13) 0.0535(13) 0.0347(11) -0.0081(10) 0.0183(10) -0.0071(10) C13 0.0448(12) 0.0496(12) 0.0298(10) 0.0065(9) 0.0194(9) -0.0010(10) C3 0.0473(12) 0.0428(11) 0.0269(10) 0.0080(8) 0.0162(9) 0.0049(9) C5 0.0330(10) 0.0406(11) 0.0231(9) -0.0033(8) 0.0142(8) -0.0054(8) C11 0.0394(11) 0.0558(13) 0.0311(11) -0.0062(9) 0.0174(9) -0.0038(10) C2 0.0323(10) 0.0358(10) 0.0195(9) -0.0044(7) 0.0103(7) -0.0079(8) C12 0.0311(10) 0.0526(12) 0.0259(9) -0.0079(9) 0.0153(8) -0.0055(9) C16 0.0395(11) 0.0467(11) 0.0232(9) 0.0024(8) 0.0114(8) 0.0048(9) C23 0.0414(12) 0.0296(11) 0.0635(14) -0.0011(10) 0.0085(11) -0.0008(9) C17 0.0391(11) 0.0511(12) 0.0316(11) -0.0038(9) 0.0151(9) 0.0089(9) C21 0.0569(15) 0.0480(14) 0.0563(15) -0.0044(11) 0.0030(12) 0.0242(11) C28 0.0550(15) 0.106(2) 0.0522(15) -0.0362(15) 0.0290(12) -0.0315(15) C6 0.0484(12) 0.0352(10) 0.0250(9) 0.0048(8) 0.0167(9) -0.0006(9) C9 0.0389(11) 0.0401(11) 0.0304(10) -0.0007(8) 0.0179(9) 0.0019(9) C19 0.0404(12) 0.0512(13) 0.0572(14) 0.0068(11) 0.0220(11) 0.0052(10) C8 0.0389(11) 0.0416(11) 0.0300(10) 0.0000(8) 0.0163(9) 0.0000(9) C14 0.0375(11) 0.0416(11) 0.0321(10) 0.0005(8) 0.0178(9) 0.0022(9) C7 0.0437(11) 0.0333(10) 0.0282(10) -0.0036(8) 0.0166(9) 0.0019(8) C18 0.0307(10) 0.0402(10) 0.0222(9) -0.0065(8) 0.0102(8) -0.0058(8) C1 0.0371(11) 0.0452(12) 0.0202(9) -0.0054(8) 0.0108(8) -0.0103(9) C20 0.0372(12) 0.0708(17) 0.0622(16) 0.0003(13) 0.0142(11) 0.0136(11) C22 0.0633(16) 0.0301(11) 0.0782(18) 0.0030(11) 0.0070(14) 0.0050(11) C25 0.0607(15) 0.0570(14) 0.0320(11) -0.0108(10) 0.0119(10) -0.0016(11) C26 0.0547(15) 0.0692(16) 0.0442(13) -0.0185(12) 0.0007(11) -0.0118(12) C27 0.0575(17) 0.130(3) 0.0705(19) -0.0455(19) 0.0281(15) -0.0439(18) 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 OW Co1 O3 90.68(6) . . ? OW Co1 O4 87.85(5) . . ? OW Co1 N1 87.83(6) . . ? OW Co1 N2 176.36(6) . . ? O3 Co1 O4 58.11(5) . . ? O3 Co1 N1 91.09(6) . . ? O3 Co1 N2 92.16(6) . . ? O1 Co1 OW 87.36(6) . . ? O1 Co1 O3 177.39(6) . . ? O1 Co1 O4 120.04(5) . . ? O1 Co1 N1 90.57(6) . . ? O1 Co1 N2 89.73(6) . . ? N1 Co1 O4 148.82(5) . . ? N1 Co1 N2 94.39(6) . . ? N2 Co1 O4 91.72(5) . . ? Co1 OW HWA 115.4(19) . . ? Co1 OW HWB 118.8(19) . . ? HWA OW HWB 107(3) . . ? C18 O3 Co1 95.93(11) . . ? C18 O4 Co1 84.90(11) . . ? C1 O1 Co1 130.18(13) . . ? C23 N1 Co1 119.57(13) . . ? C23 N1 C19 117.41(18) . . ? C19 N1 Co1 122.07(14) . . ? C24 N2 Co1 120.65(14) . . ? C28 N2 Co1 123.01(14) . . ? C28 N2 C24 115.93(18) . . ? C16 C15 C14 118.99(16) . . ? C16 C15 C18 121.41(17) . . ? C14 C15 C18 119.58(17) . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 120.09(18) . . ? C5 C4 H4 120.0 . . ? C11 C10 C9 177.7(2) . 1_654 ? N2 C24 H24 118.0 . . ? N2 C24 C25 124.0(2) . . ? C25 C24 H24 118.0 . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C14 C13 C12 120.24(18) . . ? C4 C3 H3 119.6 . . ? C4 C3 C2 120.77(18) . . ? C2 C3 H3 119.6 . . ? C4 C5 C8 120.99(17) . . ? C6 C5 C4 119.02(16) . . ? C6 C5 C8 119.98(17) . . ? C10 C11 C12 174.7(2) . . ? C3 C2 C1 121.83(17) . . ? C7 C2 C3 119.00(16) . . ? C7 C2 C1 119.16(17) . . ? C13 C12 C11 118.76(18) . . ? C17 C12 C13 119.19(17) . . ? C17 C12 C11 122.04(19) . . ? C15 C16 H16 119.5 . . ? C15 C16 C17 121.04(18) . . ? C17 C16 H16 119.5 . . ? N1 C23 H23 118.3 . . ? N1 C23 C22 123.4(2) . . ? C22 C23 H23 118.3 . . ? C12 C17 H17 120.1 . . ? C16 C17 C12 119.88(19) . . ? C16 C17 H17 120.1 . . ? C20 C21 H21 120.6 . . ? C22 C21 H21 120.6 . . ? C22 C21 C20 118.8(2) . . ? N2 C28 H28 118.3 . . ? N2 C28 C27 123.5(2) . . ? C27 C28 H28 118.3 . . ? C5 C6 H6 119.8 . . ? C7 C6 C5 120.44(17) . . ? C7 C6 H6 119.8 . . ? C8 C9 C10 176.9(2) . 1_456 ? N1 C19 H19 118.6 . . ? N1 C19 C20 122.8(2) . . ? C20 C19 H19 118.6 . . ? C9 C8 C5 179.4(2) . . ? C15 C14 H14 119.7 . . ? C13 C14 C15 120.61(19) . . ? C13 C14 H14 119.7 . . ? C2 C7 H7 119.7 . . ? C6 C7 C2 120.67(17) . . ? C6 C7 H7 119.7 . . ? O3 C18 C15 118.33(16) . . ? O4 C18 O3 120.53(16) . . ? O4 C18 C15 121.14(17) . . ? O1 C1 C2 115.99(17) . . ? O2 C1 O1 126.20(17) . . ? O2 C1 C2 117.81(17) . . ? C21 C20 C19 118.8(2) . . ? C21 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? C23 C22 H22 120.6 . . ? C21 C22 C23 118.7(2) . . ? C21 C22 H22 120.6 . . ? C24 C25 H25 120.6 . . ? C26 C25 C24 118.9(2) . . ? C26 C25 H25 120.6 . . ? C25 C26 H26 120.9 . . ? C25 C26 C27 118.2(2) . . ? C27 C26 H26 120.9 . . ? C28 C27 H27 120.2 . . ? C26 C27 C28 119.5(2) . . ? C26 C27 H27 120.2 . . ? 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 OW 2.0877(14) . ? Co1 O3 2.1165(12) . ? Co1 O4 2.3650(13) . ? Co1 O1 2.0239(12) . ? Co1 N1 2.1348(15) . ? Co1 N2 2.1600(16) . ? OW HWA 0.81(3) . ? OW HWB 0.80(3) . ? O3 C18 1.266(2) . ? O4 C18 1.253(2) . ? O1 C1 1.263(2) . ? O2 C1 1.237(2) . ? N1 C23 1.325(3) . ? N1 C19 1.334(3) . ? N2 C24 1.330(2) . ? N2 C28 1.325(3) . ? C15 C16 1.379(3) . ? C15 C14 1.389(3) . ? C15 C18 1.497(2) . ? C4 H4 0.9300 . ? C4 C3 1.383(3) . ? C4 C5 1.390(3) . ? C10 C11 1.197(3) . ? C10 C9 1.370(3) 1_654 ? C24 H24 0.9300 . ? C24 C25 1.375(3) . ? C13 H13 0.9300 . ? C13 C12 1.395(3) . ? C13 C14 1.378(3) . ? C3 H3 0.9300 . ? C3 C2 1.384(3) . ? C5 C6 1.388(3) . ? C5 C8 1.432(2) . ? C11 C12 1.432(2) . ? C2 C7 1.382(3) . ? C2 C1 1.509(2) . ? C12 C17 1.389(3) . ? C16 H16 0.9300 . ? C16 C17 1.385(3) . ? C23 H23 0.9300 . ? C23 C22 1.374(3) . ? C17 H17 0.9300 . ? C21 H21 0.9300 . ? C21 C20 1.375(4) . ? C21 C22 1.369(4) . ? C28 H28 0.9300 . ? C28 C27 1.373(3) . ? C6 H6 0.9300 . ? C6 C7 1.381(2) . ? C9 C10 1.370(3) 1_456 ? C9 C8 1.197(3) . ? C19 H19 0.9300 . ? C19 C20 1.376(3) . ? C14 H14 0.9300 . ? C7 H7 0.9300 . ? C20 H20 0.9300 . ? C22 H22 0.9300 . ? C25 H25 0.9300 . ? C25 C26 1.357(3) . ? C26 H26 0.9300 . ? C26 C27 1.360(4) . ? C27 H27 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 O3 C18 O4 -7.68(19) . . . . ? Co1 O3 C18 C15 171.83(13) . . . . ? Co1 O4 C18 O3 6.86(17) . . . . ? Co1 O4 C18 C15 -172.63(16) . . . . ? Co1 O1 C1 O2 -17.1(3) . . . . ? Co1 O1 C1 C2 162.45(12) . . . . ? Co1 N1 C23 C22 168.74(19) . . . . ? Co1 N1 C19 C20 -168.55(18) . . . . ? Co1 N2 C24 C25 -171.73(18) . . . . ? Co1 N2 C28 C27 171.4(3) . . . . ? N1 C23 C22 C21 0.5(4) . . . . ? N1 C19 C20 C21 -0.3(4) . . . . ? N2 C24 C25 C26 -0.1(4) . . . . ? N2 C28 C27 C26 0.4(5) . . . . ? C15 C16 C17 C12 -1.6(3) . . . . ? C4 C3 C2 C7 0.7(3) . . . . ? C4 C3 C2 C1 -178.42(18) . . . . ? C4 C5 C6 C7 0.7(3) . . . . ? C24 N2 C28 C27 -1.3(4) . . . . ? C24 C25 C26 C27 -0.7(4) . . . . ? C13 C12 C17 C16 2.1(3) . . . . ? C3 C4 C5 C6 -0.4(3) . . . . ? C3 C4 C5 C8 178.55(19) . . . . ? C3 C2 C7 C6 -0.4(3) . . . . ? C3 C2 C1 O1 3.7(3) . . . . ? C3 C2 C1 O2 -176.80(19) . . . . ? C5 C4 C3 C2 -0.3(3) . . . . ? C5 C6 C7 C2 -0.3(3) . . . . ? C11 C12 C17 C16 -177.03(19) . . . . ? C12 C13 C14 C15 -1.9(3) . . . . ? C16 C15 C14 C13 2.4(3) . . . . ? C16 C15 C18 O3 -178.77(17) . . . . ? C16 C15 C18 O4 0.7(3) . . . . ? C23 N1 C19 C20 0.3(3) . . . . ? C28 N2 C24 C25 1.1(3) . . . . ? C19 N1 C23 C22 -0.4(3) . . . . ? C8 C5 C6 C7 -178.29(18) . . . . ? C14 C15 C16 C17 -0.6(3) . . . . ? C14 C15 C18 O3 -0.5(3) . . . . ? C14 C15 C18 O4 179.04(17) . . . . ? C14 C13 C12 C11 178.80(19) . . . . ? C14 C13 C12 C17 -0.3(3) . . . . ? C7 C2 C1 O1 -175.46(17) . . . . ? C7 C2 C1 O2 4.1(3) . . . . ? C18 C15 C16 C17 177.72(18) . . . . ? C18 C15 C14 C13 -175.99(18) . . . . ? C1 C2 C7 C6 178.72(17) . . . . ? C20 C21 C22 C23 -0.6(4) . . . . ? C22 C21 C20 C19 0.5(4) . . . . ? C25 C26 C27 C28 0.6(5) . . . . ?