#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/45/2014596.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014596 loop_ _publ_author_name '\N,N')(oxalato-\k^2^O,O')cobalt(II) pentahydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m595 _journal_page_last m597 _journal_paper_doi 10.1107/S0108270104025181 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Co (C2 O4) (C10 H8 N2)2] , 5H2 O' _chemical_formula_moiety 'C22 H16 Co N4 O4 , 5H2 O' _chemical_formula_structural '[Co (C10 H8 N2)2 (C2 O4)] , 5H2 O' _chemical_formula_sum 'C22 H26 Co N4 O9' _chemical_formula_weight 549.40 _chemical_name_systematic ; Bis(2,2'-bipyridine-\k^2^N,N')(oxalato-\k^2^O,O')cobalt(II) pentahydrate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 103.57(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.001(2) _cell_length_b 22.861(5) _cell_length_c 10.844(2) _cell_measurement_reflns_used 13313 _cell_measurement_temperature 200(3) _cell_measurement_theta_max 30.00 _cell_measurement_theta_min 2.13 _cell_volume 2410.1(9) _computing_cell_refinement 'DENZO-SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction DENZO-SCALEPACK _computing_molecular_graphics 'PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)' _computing_publication_material PLATON _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1999)' _diffrn_ambient_temperature 200(3) _diffrn_detector_area_resol_mean 18.4 _diffrn_measured_fraction_theta_full 0.966 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_sigmaI/netI 0.0492 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 13313 _diffrn_reflns_reduction_process ' ?' _diffrn_reflns_theta_full 30.00 _diffrn_reflns_theta_max 30.00 _diffrn_reflns_theta_min 2.13 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.772 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO and SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1140 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.567 _refine_diff_density_min -1.024 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 365 _refine_ls_number_reflns 6777 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0754 _refine_ls_R_factor_gt 0.0403 _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^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1033 _refine_ls_wR_factor_ref 0.1366 _reflns_number_gt 4778 _reflns_number_total 6777 _reflns_threshold_expression I>2\s(I) _cod_data_source_file tr1107.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2014596 _cod_database_fobs_code 2014596 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co 0.01760(10) 0.0198(2) 0.0280(2) -0.00140(10) 0.00590(10) -0.00120(10) O1 0.0207(7) 0.0229(8) 0.0436(10) 0.0009(6) 0.0114(7) 0.0011(7) O2 0.0195(7) 0.0239(8) 0.0442(10) 0.0025(6) 0.0115(7) 0.0010(7) O11 0.0350(10) 0.0335(10) 0.1173(19) 0.0047(8) 0.0297(11) 0.0310(11) O22 0.0300(8) 0.0426(10) 0.0575(12) -0.0025(7) 0.0256(9) -0.0021(9) N11 0.0256(8) 0.0258(10) 0.0341(11) -0.0028(7) 0.0050(8) -0.0025(8) N12 0.0241(8) 0.0227(9) 0.0355(11) -0.0028(7) 0.0115(8) -0.0015(8) N21 0.0175(8) 0.0217(9) 0.0316(11) 0.0012(6) 0.0060(7) -0.0007(8) N22 0.0203(8) 0.0231(9) 0.0306(11) -0.0014(7) 0.0061(8) 0.0018(8) C1 0.0234(10) 0.0243(11) 0.0364(14) -0.0020(8) 0.0057(10) 0.0031(10) C2 0.0209(9) 0.0264(11) 0.0285(12) -0.0044(8) 0.0062(9) -0.0053(9) C11 0.0258(11) 0.0365(14) 0.0441(15) -0.0066(9) 0.0007(10) -0.0025(11) C12 0.0385(13) 0.0376(14) 0.0476(17) -0.0086(11) -0.0046(12) -0.0007(12) C13 0.0535(16) 0.0349(14) 0.0351(15) -0.0084(12) -0.0098(12) -0.0031(12) C14 0.0500(15) 0.0290(12) 0.0340(14) -0.0044(11) 0.0097(12) -0.0028(11) C15 0.0343(11) 0.0191(10) 0.0287(13) -0.0006(8) 0.0068(10) 0.0006(9) C16 0.0334(11) 0.0180(10) 0.0336(13) 0.0007(8) 0.0140(10) 0.0013(9) C17 0.0450(14) 0.0264(12) 0.0382(15) 0.0038(10) 0.0211(12) -0.0005(10) C18 0.0401(13) 0.0328(14) 0.0602(19) 0.0060(11) 0.0327(13) 0.0033(12) C19 0.0268(11) 0.0351(14) 0.068(2) -0.0013(9) 0.0217(12) 0.0026(13) C21 0.0232(10) 0.0264(11) 0.0350(14) 0.0022(9) 0.0054(9) 0.0009(10) C22 0.0221(10) 0.0404(14) 0.0307(13) 0.0038(9) 0.0005(9) -0.0008(11) C23 0.0262(11) 0.0365(13) 0.0411(15) -0.0047(10) 0.0011(10) -0.0124(11) C24 0.0282(11) 0.0242(11) 0.0447(15) -0.0025(9) 0.0054(10) -0.0057(10) C25 0.0182(9) 0.0228(10) 0.0297(12) 0.0007(8) 0.0073(9) -0.0026(9) C26 0.0199(9) 0.0232(10) 0.0312(12) -0.0013(8) 0.0098(9) -0.0001(9) C27 0.0318(11) 0.0225(11) 0.0415(15) -0.0004(9) 0.0082(11) -0.0017(10) C28 0.0367(12) 0.0265(12) 0.0477(16) 0.0062(10) 0.0128(12) 0.0092(11) C29 0.0298(11) 0.0394(14) 0.0379(14) 0.0058(10) 0.0062(10) 0.0138(12) C110 0.0266(11) 0.0313(12) 0.0431(15) -0.0051(9) 0.0127(10) -0.0037(11) C210 0.0248(10) 0.0315(12) 0.0322(13) -0.0024(9) 0.0040(9) 0.0042(10) O5 0.0341(9) 0.0303(10) 0.0568(13) 0.0004(7) 0.0192(9) 0.0013(9) O6 0.0500(12) 0.0476(12) 0.0526(14) -0.0059(10) 0.0165(11) -0.0037(11) O7 0.0306(9) 0.0487(12) 0.0444(12) 0.0004(8) 0.0065(9) -0.0014(10) O8 0.0294(9) 0.0441(11) 0.0448(12) -0.0097(8) 0.0103(8) -0.0069(9) O9 0.0412(11) 0.0595(13) 0.0461(14) 0.0080(9) 0.0120(10) -0.0067(11) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Co 0.34837(3) 0.109310(10) 0.20159(3) 0.02170(10) Uani . . 1.000 Co O1 0.37199(14) 0.03005(6) 0.30112(16) 0.0284(5) Uani . . 1.000 O O2 0.18640(15) 0.10765(6) 0.28336(16) 0.0285(5) Uani . . 1.000 O O11 0.26261(19) -0.03588(8) 0.3881(2) 0.0600(8) Uani . . 1.000 O O22 0.09613(17) 0.05168(8) 0.41702(18) 0.0408(6) Uani . . 1.000 O N11 0.24973(18) 0.07340(8) 0.00717(19) 0.0288(6) Uani . . 1.000 N N12 0.49447(19) 0.09560(8) 0.09472(19) 0.0267(5) Uani . . 1.000 N N21 0.46502(16) 0.15650(8) 0.36772(18) 0.0236(5) Uani . . 1.000 N N22 0.31238(17) 0.19805(8) 0.14104(18) 0.0247(5) Uani . . 1.000 N C1 0.2787(2) 0.01383(9) 0.3483(2) 0.0283(7) Uani . . 1.000 C C2 0.1769(2) 0.06156(9) 0.3516(2) 0.0252(6) Uani . . 1.000 C C11 0.1239(2) 0.06317(11) -0.0311(3) 0.0367(8) Uani . . 1.000 C C12 0.0657(3) 0.04060(12) -0.1579(3) 0.0437(9) Uani . . 1.000 C C13 0.1381(3) 0.02838(12) -0.2499(3) 0.0445(9) Uani . . 1.000 C C14 0.2667(3) 0.03866(11) -0.2125(3) 0.0377(8) Uani . . 1.000 C C15 0.3207(2) 0.06134(9) -0.0832(2) 0.0275(7) Uani . . 1.000 C C16 0.4583(2) 0.07438(9) -0.0340(2) 0.0273(7) Uani . . 1.000 C C17 0.5446(3) 0.06548(10) -0.1154(3) 0.0347(8) Uani . . 1.000 C C18 0.6706(3) 0.07939(11) -0.0625(3) 0.0409(9) Uani . . 1.000 C C19 0.7083(3) 0.10081(11) 0.0698(3) 0.0416(9) Uani . . 1.000 C C21 0.5438(2) 0.13265(10) 0.4776(2) 0.0284(7) Uani . . 1.000 C C22 0.6232(2) 0.16559(11) 0.5787(2) 0.0320(7) Uani . . 1.000 C C23 0.6215(2) 0.22576(11) 0.5643(3) 0.0357(8) Uani . . 1.000 C C24 0.5417(2) 0.25079(10) 0.4512(2) 0.0329(7) Uani . . 1.000 C C25 0.46306(19) 0.21564(9) 0.3543(2) 0.0233(6) Uani . . 1.000 C C26 0.3730(2) 0.23856(9) 0.2312(2) 0.0241(6) Uani . . 1.000 C C27 0.3490(2) 0.29794(10) 0.2079(2) 0.0320(7) Uani . . 1.000 C C28 0.2631(3) 0.31571(11) 0.0905(3) 0.0365(8) Uani . . 1.000 C C29 0.2031(2) 0.27473(11) -0.0017(3) 0.0360(8) Uani . . 1.000 C C110 0.6175(2) 0.10822(10) 0.1450(3) 0.0329(7) Uani . . 1.000 C C210 0.2300(2) 0.21628(10) 0.0270(2) 0.0299(7) Uani . . 1.000 C O5 -0.09322(19) 0.10425(8) 0.5176(2) 0.0390(6) Uani . . 1.000 O O6 0.0140(2) 0.18470(10) 0.7282(2) 0.0493(7) Uani . . 1.000 O O7 -0.18266(18) 0.19293(9) 0.33292(19) 0.0416(6) Uani . . 1.000 O O8 -0.00548(18) 0.31158(8) 0.68004(19) 0.0392(6) Uani . . 1.000 O O9 -0.1433(2) 0.30887(10) 0.4059(2) 0.0486(7) Uani . . 1.000 O H11 0.06595 0.07016 0.02297 0.0441 Uiso . . 1.000 H H12 -0.02860 0.03373 -0.17945 0.0524 Uiso . . 1.000 H H13 0.09705 0.01419 -0.33021 0.0534 Uiso . . 1.000 H H14 0.32541 0.03194 -0.26601 0.0452 Uiso . . 1.000 H H17 0.51555 0.05130 -0.19774 0.0416 Uiso . . 1.000 H H18 0.73808 0.07585 -0.10826 0.0491 Uiso . . 1.000 H H19 0.80018 0.10986 0.10416 0.0496 Uiso . . 1.000 H H21 0.54474 0.09214 0.48574 0.0341 Uiso . . 1.000 H H22 0.67433 0.14769 0.65167 0.0384 Uiso . . 1.000 H H23 0.67206 0.24950 0.62814 0.0429 Uiso . . 1.000 H H24 0.54140 0.29118 0.44078 0.0395 Uiso . . 1.000 H H27 0.38862 0.32556 0.26849 0.0384 Uiso . . 1.000 H H28 0.24650 0.35533 0.07446 0.0438 Uiso . . 1.000 H H29 0.14731 0.28628 -0.07904 0.0432 Uiso . . 1.000 H H110 0.64489 0.12172 0.22806 0.0395 Uiso . . 1.000 H H210 0.19103 0.18824 -0.03286 0.0359 Uiso . . 1.000 H H51 -0.130(3) 0.0771(10) 0.547(2) 0.039(8) Uiso . . 1.000 H H52 -0.053(3) 0.0885(13) 0.467(3) 0.058(10) Uiso . . 1.000 H H61 0.020(4) 0.2166(10) 0.694(3) 0.073(12) Uiso . . 1.000 H H62 -0.025(4) 0.1656(14) 0.663(3) 0.083(14) Uiso . . 1.000 H H71 -0.171(3) 0.2259(9) 0.369(3) 0.051(9) Uiso . . 1.000 H H72 -0.162(4) 0.1686(13) 0.395(3) 0.086(14) Uiso . . 1.000 H H81 0.045(3) 0.3388(11) 0.712(3) 0.063(10) Uiso . . 1.000 H H82 -0.062(4) 0.3091(18) 0.729(3) 0.094(14) Uiso . . 1.000 H H91 -0.103(3) 0.3120(14) 0.4815(17) 0.050(10) Uiso . . 1.000 H H92 -0.093(3) 0.3115(16) 0.353(3) 0.070(12) Uiso . . 1.000 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Co Co 0.3494 0.9721 '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' C C 0.0033 0.0016 '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_publ_flag O1 Co O2 76.27(7) yes O1 Co N11 97.94(7) yes O1 Co N12 98.45(7) yes O1 Co N21 91.63(7) yes O1 Co N22 166.06(7) yes O2 Co N11 100.54(7) yes O2 Co N12 167.58(7) yes O2 Co N21 88.59(7) yes O2 Co N22 93.33(7) yes N11 Co N12 68.75(8) yes N11 Co N21 168.08(7) yes N11 Co N22 93.04(8) yes N12 Co N21 102.91(8) yes N12 Co N22 93.51(8) yes N21 Co N22 78.68(8) yes Co O1 C1 118.26(14) no Co O2 C2 115.90(13) no H51 O5 H52 105(3) no H61 O6 H62 99(3) no H71 O7 H72 104(3) no H81 O8 H82 103(3) no C11 N11 C15 112.1(2) no Co N11 C11 124.18(19) no Co N11 C15 123.74(15) no Co N12 C110 117.74(18) no C16 N12 C110 119.7(2) no Co N12 C16 122.55(15) no Co N21 C21 127.13(15) no Co N21 C25 114.26(14) no C21 N21 C25 118.50(19) no Co N22 C26 113.91(14) no Co N22 C210 125.76(15) no C26 N22 C210 120.21(19) no H91 O9 H92 116(3) no O1 C1 C2 112.26(18) no O11 C1 C2 121.0(2) no O1 C1 O11 126.7(2) no O22 C2 C1 115.29(19) no O2 C2 O22 129.0(2) no O2 C2 C1 115.76(18) no N11 C11 C12 121.8(2) no C11 C12 C13 126.0(3) no C12 C13 C14 113.0(3) no C13 C14 C15 119.0(3) no N11 C15 C16 108.44(19) no C14 C15 C16 123.4(2) no N11 C15 C14 128.1(2) no N12 C16 C17 127.9(2) no C15 C16 C17 115.7(2) no N12 C16 C15 116.48(19) no C16 C17 C18 111.6(3) no C17 C18 C19 120.7(3) no C18 C19 C110 124.5(3) no N21 C21 C22 124.4(2) no C21 C22 C23 116.9(2) no C22 C23 C24 119.2(2) no C23 C24 C25 121.2(2) no C24 C25 C26 124.89(19) no N21 C25 C26 115.35(18) no N21 C25 C24 119.76(19) no N22 C26 C27 119.86(19) no N22 C26 C25 117.58(18) no C25 C26 C27 122.55(19) no C26 C27 C28 119.0(2) no C27 C28 C29 121.2(2) no C28 C29 C210 117.3(3) no N12 C110 C19 115.7(3) no N11 C11 H11 119.07 no C12 C11 H11 119.09 no C11 C12 H12 117.01 no C13 C12 H12 116.96 no C14 C13 H13 123.53 no C12 C13 H13 123.50 no C15 C14 H14 120.51 no C13 C14 H14 120.53 no C18 C17 H17 124.25 no C16 C17 H17 124.15 no C19 C18 H18 119.65 no C17 C18 H18 119.63 no C110 C19 H19 117.77 no C18 C19 H19 117.73 no C22 C21 H21 117.80 no N21 C21 H21 117.85 no C21 C22 H22 121.53 no C23 C22 H22 121.53 no C24 C23 H23 120.39 no C22 C23 H23 120.38 no C23 C24 H24 119.40 no C25 C24 H24 119.39 no C28 C27 H27 120.51 no C26 C27 H27 120.48 no C27 C28 H28 119.41 no C29 C28 H28 119.40 no C210 C29 H29 121.38 no C28 C29 H29 121.37 no N22 C210 C29 122.5(2) no C19 C110 H110 122.21 no N12 C110 H110 122.14 no C29 C210 H210 118.74 no N22 C210 H210 118.79 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co O1 . . 2.0939(15) yes Co O2 . . 2.0213(17) yes Co N11 . . 2.262(2) yes Co N12 . . 2.091(2) yes Co N21 . . 2.1872(19) yes Co N22 . . 2.1367(19) yes O1 C1 . . 1.222(3) no O2 C2 . . 1.304(3) no O11 C1 . . 1.239(3) no O22 C2 . . 1.215(3) no O5 H52 . . 0.83(3) no O5 H51 . . 0.82(2) no O6 H61 . . 0.83(3) no O6 H62 . . 0.85(3) no O7 H71 . . 0.85(2) no O7 H72 . . 0.86(3) no O8 H81 . . 0.83(3) no O8 H82 . . 0.86(4) no N11 C11 . . 1.251(3) no N11 C15 . . 1.366(3) no N12 C16 . . 1.441(3) no N12 C110 . . 1.257(3) no N21 C25 . . 1.360(3) no N21 C21 . . 1.377(3) no N22 C210 . . 1.380(3) no N22 C26 . . 1.380(3) no O9 H92 . . 0.85(3) no O9 H91 . . 0.83(2) no C1 C2 . . 1.499(3) no C11 C12 . . 1.456(4) no C12 C13 . . 1.392(4) no C13 C14 . . 1.276(4) no C14 C15 . . 1.474(4) no C15 C16 . . 1.387(3) no C16 C17 . . 1.387(4) no C17 C18 . . 1.296(4) no C18 C19 . . 1.479(4) no C19 C110 . . 1.366(4) no C21 C22 . . 1.411(3) no C22 C23 . . 1.384(4) no C23 C24 . . 1.418(4) no C24 C25 . . 1.407(3) no C25 C26 . . 1.518(3) no C26 C27 . . 1.391(3) no C27 C28 . . 1.418(4) no C28 C29 . . 1.399(4) no C29 C210 . . 1.384(3) no C11 H11 . . 0.9299 no C12 H12 . . 0.9302 no C13 H13 . . 0.9297 no C14 H14 . . 0.9300 no C17 H17 . . 0.9301 no C18 H18 . . 0.9303 no C19 H19 . . 0.9302 no C21 H21 . . 0.9301 no C22 H22 . . 0.9302 no C23 H23 . . 0.9302 no C24 H24 . . 0.9302 no C27 H27 . . 0.9302 no C28 H28 . . 0.9299 no C29 H29 . . 0.9300 no C110 H110 . . 0.9305 no C210 H210 . . 0.9303 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Co H81 3.28(3) 4_554 no O1 O2 2.542(2) . no O1 N12 3.169(3) . no O1 N21 3.071(2) . no O1 C2 2.264(3) . no O1 C21 3.252(3) . no O1 C17 3.211(3) 3_655 no O2 O8 2.709(2) 4_554 no O2 N22 3.025(2) . no O2 O1 2.542(2) . no O2 N21 2.942(2) . no O2 C1 2.376(3) . no O5 C22 3.366(3) 1_455 no O5 O7 2.843(3) . no O5 O11 2.678(3) 3_556 no O5 O22 2.681(3) . no O5 O6 2.932(3) . no O6 C28 3.191(4) 4_555 no O6 O8 2.946(3) . no O6 O9 2.763(3) 4_555 no O6 O5 2.932(3) . no O7 O9 2.768(3) . no O7 O5 2.843(3) . no O7 C110 3.160(3) 1_455 no O7 O8 2.698(3) 4_554 no O8 O6 2.946(3) . no O8 O9 2.970(3) . no O8 O2 2.709(2) 4_555 no O8 C210 3.247(3) 4_555 no O8 O7 2.698(3) 4_555 no O9 O8 2.970(3) . no O9 C19 3.296(4) 4_455 no O9 O7 2.768(3) . no O9 C18 3.226(4) 4_455 no O9 O6 2.763(3) 4_554 no O11 C22 3.168(3) 3_656 no O11 C21 3.073(3) 3_656 no O11 O22 2.669(3) . no O11 O5 2.678(3) 3_556 no O22 C13 3.183(4) 3_555 no O22 O11 2.669(3) . no O22 O5 2.681(3) . no O1 H21 2.7175 . no O1 H17 2.5636 3_655 no O2 H81 1.89(3) 4_554 no O5 H72 1.99(3) . no O5 H62 2.10(3) . no O6 H210 2.7753 1_556 no O6 H92 1.91(3) 4_555 no O7 H82 1.84(4) 4_554 no O7 H92 2.85(4) . no O7 H110 2.4490 1_455 no O7 H23 2.6945 4_454 no O8 H61 2.19(2) . no O8 H91 2.145(19) . no O8 H19 2.6324 4_455 no O8 H29 2.7607 1_556 no O9 H18 2.8794 4_455 no O9 H71 1.95(2) . no O11 H22 2.6916 3_656 no O11 H51 1.89(3) 3_556 no O11 H12 2.8485 3_555 no O11 H21 2.4497 3_656 no O22 H28 2.9139 4_555 no O22 H13 2.8699 1_556 no O22 H52 1.90(3) . no O22 H13 2.4562 3_555 no N11 C16 2.233(3) . no N11 N12 2.462(3) . no N11 N22 3.193(3) . no N11 C210 3.282(3) . no N12 C15 2.405(3) . no N12 N22 3.080(3) . no N12 N11 2.462(3) . no N12 O1 3.169(3) . no N21 O2 2.942(2) . no N21 C110 3.332(3) . no N21 C26 2.433(3) . no N21 O1 3.071(2) . no N21 N22 2.741(3) . no N22 N21 2.741(3) . no N22 N11 3.193(3) . no N22 O2 3.025(2) . no N22 C25 2.479(3) . no N22 N12 3.080(3) . no N11 H210 2.7030 . no N21 H110 2.7277 . no C13 O22 3.183(4) 3_555 no C14 C19 3.527(4) 3_655 no C14 C110 3.571(4) 3_655 no C15 C18 3.576(3) 3_655 no C16 C17 3.588(3) 3_655 no C16 C16 3.538(3) 3_655 no C17 C16 3.588(3) 3_655 no C17 O1 3.211(3) 3_655 no C18 C15 3.576(3) 3_655 no C18 O9 3.226(4) 4_654 no C19 O9 3.296(4) 4_654 no C19 C14 3.527(4) 3_655 no C21 O11 3.073(3) 3_656 no C21 C28 3.519(4) 4_555 no C22 C27 3.461(3) 4_555 no C22 O5 3.366(3) 1_655 no C22 O11 3.168(3) 3_656 no C23 C26 3.497(3) 4_555 no C23 C27 3.484(3) 4_555 no C24 C29 3.589(3) 4_555 no C24 C210 3.488(3) 4_555 no C25 C29 3.339(3) 4_555 no C26 C23 3.497(3) 4_554 no C27 C23 3.484(3) 4_554 no C27 C22 3.461(3) 4_554 no C28 C21 3.519(4) 4_554 no C28 O6 3.191(4) 4_554 no C29 C25 3.339(3) 4_554 no C29 C24 3.589(3) 4_554 no C1 H51 2.94(3) 3_556 no C1 H12 2.9397 3_555 no C2 H12 3.0217 3_555 no C2 H28 3.0241 4_555 no C2 H52 2.93(3) . no C2 H81 2.88(3) 4_554 no C110 C14 3.571(4) 3_655 no C110 O7 3.160(3) 1_655 no C11 H210 2.9381 . no C14 H17 2.4731 . no C16 H27 3.0992 4_554 no C17 H27 3.0499 4_554 no C17 H14 2.5260 . no C19 H91 3.05(3) 4_654 no C24 H27 2.7871 . no C27 H24 2.7971 . no C28 H61 3.00(4) 4_554 no C210 C24 3.488(3) 4_554 no C210 O8 3.247(3) 4_554 no H12 O11 2.8485 3_555 no H12 C2 3.0217 3_555 no H12 C1 2.9397 3_555 no H13 O22 2.8699 1_554 no H13 O22 2.4562 3_555 no H14 C17 2.5260 . no H14 H17 1.9234 . no H17 C14 2.4731 . no H17 H14 1.9234 . no H17 O1 2.5636 3_655 no H18 O9 2.8794 4_654 no H19 H82 2.5078 4_654 no H19 O8 2.6324 4_654 no H19 H91 2.5500 4_654 no H21 O11 2.4497 3_656 no H21 O1 2.7175 . no H22 O11 2.6916 3_656 no H23 O7 2.6945 4_655 no H24 H27 2.2591 . no H24 C27 2.7971 . no H27 C17 3.0499 4_555 no H27 C24 2.7871 . no H27 H24 2.2591 . no H27 C16 3.0992 4_555 no H28 C2 3.0241 4_554 no H28 O22 2.9139 4_554 no H29 H81 2.5564 1_554 no H29 O8 2.7607 1_554 no H51 C1 2.94(3) 3_556 no H51 O11 1.89(3) 3_556 no H51 H62 2.48(4) . no H52 H72 2.18(4) . no H52 O22 1.90(3) . no H52 C2 2.93(3) . no H61 C28 3.00(4) 4_555 no H61 H92 2.36(5) 4_555 no H61 H82 2.33(5) . no H61 O8 2.19(2) . no H62 H92 2.38(5) 4_555 no H62 O5 2.10(3) . no H62 H51 2.48(4) . no H71 H91 2.33(4) . no H71 H92 2.13(4) . no H71 O9 1.95(2) . no H71 H82 2.22(5) 4_554 no H72 H110 2.5525 1_455 no H72 H82 2.31(5) 4_554 no H72 O5 1.99(3) . no H72 H52 2.18(4) . no H81 C2 2.88(3) 4_555 no H81 O2 1.89(3) 4_555 no H81 Co 3.28(3) 4_555 no H81 H29 2.5564 1_556 no H82 H71 2.22(5) 4_555 no H82 H19 2.5078 4_455 no H82 H61 2.33(5) . no H82 H72 2.31(5) 4_555 no H82 O7 1.84(4) 4_555 no H91 H71 2.33(4) . no H91 C19 3.05(3) 4_455 no H91 O8 2.145(19) . no H91 H19 2.5500 4_455 no H92 O6 1.91(3) 4_554 no H92 H61 2.36(5) 4_554 no H92 H71 2.13(4) . no H92 O7 2.85(4) . no H92 H62 2.38(5) 4_554 no H110 O7 2.4490 1_655 no H110 H72 2.5524 1_655 no H110 N21 2.7277 . no H210 C11 2.9381 . no H210 N11 2.7030 . no H210 O6 2.7753 1_554 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H51 O11 3_556 0.82(2) 1.89(3) 2.678(3) 159(3) yes O5 H52 O22 . 0.83(3) 1.90(3) 2.681(3) 156(3) yes O6 H61 O8 . 0.83(3) 2.19(2) 2.946(3) 153(3) yes O6 H62 O5 . 0.85(3) 2.10(3) 2.932(3) 168(3) yes O7 H71 O9 . 0.85(2) 1.95(2) 2.768(3) 164(3) yes O7 H72 O5 . 0.86(3) 1.99(3) 2.843(3) 169(3) yes O8 H81 O2 4_555 0.83(3) 1.89(3) 2.709(2) 170(3) yes O8 H82 O7 4_555 0.86(4) 1.84(4) 2.698(3) 178(4) yes O9 H91 O8 . 0.83(2) 2.145(19) 2.970(3) 174(3) yes O9 H92 O6 4_554 0.85(3) 1.91(3) 2.763(3) 177(4) yes 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_publ_flag O2 Co O1 C1 8.60(16) no N11 Co O1 C1 -90.38(17) no N12 Co O1 C1 -159.95(16) no N21 Co O1 C1 96.75(17) no O1 Co O2 C2 -0.38(15) no N11 Co O2 C2 95.31(15) no N21 Co O2 C2 -92.40(15) no N22 Co O2 C2 -170.97(15) no O1 Co N11 C11 84.0(2) no O1 Co N11 C15 -97.23(17) no O2 Co N11 C11 6.6(2) no O2 Co N11 C15 -174.65(16) no N12 Co N11 C11 -180.0(2) no N12 Co N11 C15 -1.20(16) no N22 Co N11 C11 -87.4(2) no N22 Co N11 C15 91.39(17) no O1 Co N12 C16 96.97(16) no O1 Co N12 C110 -85.15(18) no N11 Co N12 C16 1.69(15) no N11 Co N12 C110 179.6(2) no N21 Co N12 C16 -169.39(16) no N21 Co N12 C110 8.49(19) no N22 Co N12 C16 -90.21(16) no N22 Co N12 C110 87.67(18) no O1 Co N21 C21 12.52(17) no O1 Co N21 C25 -171.44(14) no O2 Co N21 C21 88.75(17) no O2 Co N21 C25 -95.21(14) no N12 Co N21 C21 -86.53(18) no N12 Co N21 C25 89.51(15) no N22 Co N21 C21 -177.58(18) no N22 Co N21 C25 -1.53(14) no O2 Co N22 C26 86.38(15) no O2 Co N22 C210 -89.54(17) no N11 Co N22 C26 -172.87(15) no N11 Co N22 C210 11.22(18) no N12 Co N22 C26 -103.99(15) no N12 Co N22 C210 80.10(18) no N21 Co N22 C26 -1.52(14) no N21 Co N22 C210 -177.43(18) no Co O1 C1 O11 164.92(19) no Co O1 C1 C2 -13.6(2) no Co O2 C2 O22 174.4(2) no Co O2 C2 C1 -6.2(2) no Co N11 C11 C12 179.34(19) no C15 N11 C11 C12 0.5(3) no Co N11 C15 C14 -179.22(18) no Co N11 C15 C16 0.5(2) no C11 N11 C15 C14 -0.3(3) no C11 N11 C15 C16 179.4(2) no Co N12 C16 C15 -2.2(3) no Co N12 C16 C17 177.64(18) no C110 N12 C16 C15 180.0(2) no C110 N12 C16 C17 -0.2(3) no Co N12 C110 C19 -177.41(17) no C16 N12 C110 C19 0.5(3) no Co N21 C21 C22 176.14(16) no C25 N21 C21 C22 0.3(3) no Co N21 C25 C24 -175.77(15) no Co N21 C25 C26 4.1(2) no C21 N21 C25 C24 0.6(3) no C21 N21 C25 C26 -179.52(18) no Co N22 C26 C25 4.2(2) no Co N22 C26 C27 -175.03(16) no C210 N22 C26 C25 -179.66(18) no C210 N22 C26 C27 1.1(3) no Co N22 C210 C29 174.89(17) no C26 N22 C210 C29 -0.8(3) no O1 C1 C2 O2 13.1(3) no O11 C1 C2 O22 14.0(3) no O1 C1 C2 O22 -167.4(2) no O11 C1 C2 O2 -165.5(2) no N11 C11 C12 C13 -0.6(4) no C11 C12 C13 C14 0.4(4) no C12 C13 C14 C15 -0.3(4) no C13 C14 C15 C16 -179.4(2) no C13 C14 C15 N11 0.2(4) no N11 C15 C16 C17 -178.88(19) no C14 C15 C16 N12 -179.3(2) no C14 C15 C16 C17 0.8(3) no N11 C15 C16 N12 1.0(3) no N12 C16 C17 C18 -0.6(3) no C15 C16 C17 C18 179.2(2) no C16 C17 C18 C19 1.0(3) no C17 C18 C19 C110 -0.7(4) no C18 C19 C110 N12 -0.2(4) no N21 C21 C22 C23 -0.6(3) no C21 C22 C23 C24 0.1(3) no C22 C23 C24 C25 0.8(3) no C23 C24 C25 N21 -1.2(3) no C23 C24 C25 C26 179.0(2) no N21 C25 C26 C27 173.56(19) no C24 C25 C26 C27 -6.6(3) no C24 C25 C26 N22 174.2(2) no N21 C25 C26 N22 -5.6(3) no N22 C26 C27 C28 -0.6(3) no C25 C26 C27 C28 -179.8(2) no C26 C27 C28 C29 -0.3(4) no C27 C28 C29 C210 0.6(4) no C28 C29 C210 N22 -0.1(3) no