#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/44/2014410.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_2014410 loop_ _publ_author_name 'Liange de Oliveira Diehl' 'M\'arcia R. Siqueira' 'Robert A. Burrow' _publ_section_title Bis(\m-diphenylphosphinato-\k^2^O:O')bis[aqua(diphenylphosphinato-\kO)bis(pyridine-\kN)cobalt(II)] _journal_coeditor_code SQ1241 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m67 _journal_page_last m69 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '[Co2 (C12 H10 O2 P)4 (C5 H5 N)4 (H2 O)2]' _chemical_formula_moiety 'C68 H64 Co2 N4 O10 P4' _chemical_formula_sum 'C68 H64 Co2 N4 O10 P4' _chemical_formula_weight 1338.97 _chemical_name_systematic ; Bis(\m-diphenylphosphinato-\k^2^O:O')bis[aqua(diphenylphosphinato- \kO)bis(pyridine-\kN)cobalt(II)] ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method 'Hand edited file from SHELXL97' _cell_angle_alpha 91.609(2) _cell_angle_beta 90.390(2) _cell_angle_gamma 92.774(2) _cell_formula_units_Z 1 _cell_length_a 10.7871(4) _cell_length_b 11.8221(4) _cell_length_c 12.7061(5) _cell_measurement_reflns_used 8177 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 25.93 _cell_measurement_theta_min 2.99 _cell_volume 1617.77(10) _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_collection 'COSMO, APEX2 and BIS (Bruker, 2004)' _computing_data_reduction SAINT _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 294(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Make? Model? CCD area-detector' _diffrn_measurement_method '\f and \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 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0395 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 30066 _diffrn_reflns_theta_full 29.62 _diffrn_reflns_theta_max 29.62 _diffrn_reflns_theta_min 3.11 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.673 _exptl_absorpt_correction_T_max 0.950 _exptl_absorpt_correction_T_min 0.745 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2004; values rescaled by 0.95)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.374 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'rectangular plate' _exptl_crystal_F_000 694 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.363 _refine_diff_density_min -0.343 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 405 _refine_ls_number_reflns 9046 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0337 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.0829P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0843 _refine_ls_wR_factor_ref 0.0910 _reflns_number_gt 6553 _reflns_number_total 9046 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sq1241.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 'Triclinic' changed to 'triclinic' 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 ; _cod_database_code 2014410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co1 -0.042427(17) 0.793703(16) 0.543293(15) 0.03148(7) Uani d . 1 . . Co O1 -0.07581(12) 0.62860(10) 0.45988(11) 0.0438(3) Uani d . 1 . . O H1A -0.084(2) 0.580(2) 0.503(2) 0.094(9) Uiso d . 1 . . H H1B -0.023(2) 0.5913(19) 0.4148(18) 0.076(7) Uiso d . 1 . . H P1 0.04492(3) 0.94060(3) 0.32883(3) 0.03181(9) Uani d . 1 . . P P2 -0.12272(4) 0.59588(3) 0.71552(3) 0.03532(10) Uani d . 1 . . P O11 0.04267(10) 0.84765(9) 0.40690(8) 0.0399(2) Uani d . 1 . . O O12 0.02099(9) 1.05784(9) 0.36801(8) 0.0381(2) Uani d . 1 . . O O21 -0.12801(10) 0.71190(9) 0.66979(8) 0.0399(2) Uani d . 1 . . O O22 -0.09488(11) 0.49954(10) 0.64168(9) 0.0466(3) Uani d . 1 . . O N11 -0.22510(11) 0.83720(12) 0.48892(10) 0.0397(3) Uani d . 1 . . N N21 0.13946(12) 0.74678(11) 0.59669(10) 0.0398(3) Uani d . 1 . . N C12 -0.24886(15) 0.94110(16) 0.45808(13) 0.0466(4) Uani d . 1 . . C H12 -0.1861 0.9977 0.4647 0.056 Uiso calc R 1 . . H C13 -0.36176(18) 0.9686(2) 0.41697(16) 0.0663(6) Uani d . 1 . . C H13 -0.3744 1.0421 0.3965 0.080 Uiso calc R 1 . . H C14 -0.45519(19) 0.8859(2) 0.40667(18) 0.0773(7) Uani d . 1 . . C H14 -0.5322 0.9019 0.3789 0.093 Uiso calc R 1 . . H C15 -0.43188(18) 0.7796(2) 0.43840(19) 0.0761(7) Uani d . 1 . . C H15 -0.4935 0.7219 0.4326 0.091 Uiso calc R 1 . . H C16 -0.31711(16) 0.75796(18) 0.47908(16) 0.0578(5) Uani d . 1 . . C H16 -0.3031 0.6851 0.5006 0.069 Uiso calc R 1 . . H C22 0.18620(17) 0.78306(17) 0.68899(14) 0.0562(5) Uani d . 1 . . C H22 0.1411 0.8326 0.7300 0.067 Uiso calc R 1 . . H C23 0.2995(2) 0.7503(2) 0.72717(18) 0.0817(7) Uani d . 1 . . C H23 0.3294 0.7777 0.7923 0.098 Uiso calc R 1 . . H C24 0.3664(2) 0.6779(3) 0.6682(2) 0.0896(8) Uani d . 1 . . C H24 0.4435 0.6562 0.6913 0.108 Uiso calc R 1 . . H C25 0.3174(2) 0.6377(2) 0.5743(2) 0.0817(7) Uani d . 1 . . C H25 0.3590 0.5854 0.5335 0.098 Uiso calc R 1 . . H C26 0.20596(17) 0.67546(18) 0.54086(17) 0.0613(5) Uani d . 1 . . C H26 0.1753 0.6497 0.4755 0.074 Uiso calc R 1 . . H C111 -0.06784(13) 0.90225(13) 0.22533(12) 0.0360(3) Uani d . 1 . . C C112 -0.14454(15) 0.80533(15) 0.23096(14) 0.0486(4) Uani d . 1 . . C H112 -0.1352 0.7559 0.2858 0.058 Uiso calc R 1 . . H C113 -0.23587(18) 0.78191(19) 0.15419(17) 0.0666(6) Uani d . 1 . . C H113 -0.2873 0.7168 0.1583 0.080 Uiso calc R 1 . . H C114 -0.25071(18) 0.8536(2) 0.07287(16) 0.0651(6) Uani d . 1 . . C H114 -0.3131 0.8381 0.0230 0.078 Uiso calc R 1 . . H C115 -0.17361(19) 0.9479(2) 0.06522(16) 0.0661(6) Uani d . 1 . . C H115 -0.1818 0.9955 0.0088 0.079 Uiso calc R 1 . . H C116 -0.08285(17) 0.97290(16) 0.14153(13) 0.0519(4) Uani d . 1 . . C H116 -0.0315 1.0379 0.1363 0.062 Uiso calc R 1 . . H C121 0.19261(13) 0.94414(13) 0.26142(12) 0.0364(3) Uani d . 1 . . C C122 0.23789(16) 0.84600(16) 0.21651(15) 0.0523(4) Uani d . 1 . . C H122 0.1934 0.7773 0.2234 0.063 Uiso calc R 1 . . H C123 0.34754(18) 0.8492(2) 0.16203(18) 0.0661(5) Uani d . 1 . . C H123 0.3762 0.7831 0.1315 0.079 Uiso calc R 1 . . H C124 0.41535(17) 0.9506(2) 0.15253(17) 0.0640(6) Uani d . 1 . . C H124 0.4899 0.9527 0.1161 0.077 Uiso calc R 1 . . H C125 0.37245(16) 1.04800(18) 0.19685(16) 0.0574(5) Uani d . 1 . . C H125 0.4186 1.1160 0.1909 0.069 Uiso calc R 1 . . H C126 0.26103(14) 1.04625(15) 0.25035(14) 0.0452(4) Uani d . 1 . . C H126 0.2318 1.1131 0.2789 0.054 Uiso calc R 1 . . H C211 -0.27268(14) 0.56336(14) 0.77409(12) 0.0387(3) Uani d . 1 . . C C212 -0.34052(17) 0.46441(16) 0.74599(16) 0.0565(5) Uani d . 1 . . C H212 -0.3082 0.4133 0.6978 0.068 Uiso calc R 1 . . H C213 -0.45587(18) 0.4413(2) 0.7893(2) 0.0740(6) Uani d . 1 . . C H213 -0.5012 0.3753 0.7689 0.089 Uiso calc R 1 . . H C214 -0.50391(18) 0.5142(2) 0.86130(19) 0.0714(6) Uani d . 1 . . C H214 -0.5812 0.4976 0.8906 0.086 Uiso calc R 1 . . H C215 -0.43786(18) 0.6117(2) 0.89028(17) 0.0669(6) Uani d . 1 . . C H215 -0.4705 0.6616 0.9395 0.080 Uiso calc R 1 . . H C216 -0.32386(16) 0.63651(17) 0.84745(15) 0.0539(5) Uani d . 1 . . C H216 -0.2801 0.7034 0.8678 0.065 Uiso calc R 1 . . H C221 -0.01321(14) 0.60411(14) 0.82419(13) 0.0400(4) Uani d . 1 . . C C222 0.05977(15) 0.51357(16) 0.84572(15) 0.0505(4) Uani d . 1 . . C H222 0.0532 0.4479 0.8036 0.061 Uiso calc R 1 . . H C223 0.14225(17) 0.5214(2) 0.92992(16) 0.0621(5) Uani d . 1 . . C H223 0.1904 0.4604 0.9442 0.074 Uiso calc R 1 . . H C224 0.15388(19) 0.6175(2) 0.99232(16) 0.0691(6) Uani d . 1 . . C H224 0.2107 0.6222 1.0478 0.083 Uiso calc R 1 . . H C225 0.0807(2) 0.70803(19) 0.97257(16) 0.0681(6) Uani d . 1 . . C H225 0.0872 0.7732 1.0154 0.082 Uiso calc R 1 . . H C226 -0.00178(18) 0.70071(16) 0.88905(15) 0.0537(4) Uani d . 1 . . C H226 -0.0506 0.7615 0.8759 0.064 Uiso calc R 1 . . H 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 Co1 0.03972(10) 0.02566(11) 0.02907(11) -0.00004(8) -0.00007(8) 0.00363(8) O1 0.0582(7) 0.0329(7) 0.0404(7) 0.0017(5) 0.0068(5) 0.0019(6) P1 0.04062(18) 0.0272(2) 0.02746(19) -0.00090(14) 0.00116(14) 0.00179(15) P2 0.0457(2) 0.0279(2) 0.0325(2) 0.00080(15) 0.00630(16) 0.00445(16) O11 0.0534(6) 0.0337(6) 0.0332(6) 0.0016(5) 0.0041(5) 0.0082(5) O12 0.0487(5) 0.0295(6) 0.0356(6) -0.0009(4) 0.0027(4) -0.0024(4) O21 0.0555(6) 0.0287(6) 0.0360(6) 0.0024(5) 0.0080(5) 0.0066(5) O22 0.0650(7) 0.0338(6) 0.0411(6) 0.0040(5) 0.0115(5) -0.0007(5) N11 0.0424(6) 0.0401(8) 0.0365(7) 0.0011(5) -0.0007(5) 0.0031(6) N21 0.0449(7) 0.0360(7) 0.0389(7) 0.0020(6) 0.0000(5) 0.0059(6) C12 0.0475(8) 0.0493(11) 0.0436(9) 0.0062(7) 0.0014(7) 0.0059(8) C13 0.0594(11) 0.0765(15) 0.0657(13) 0.0227(10) -0.0013(10) 0.0176(11) C14 0.0504(11) 0.112(2) 0.0707(15) 0.0126(12) -0.0115(10) 0.0149(14) C15 0.0497(10) 0.0930(19) 0.0834(16) -0.0168(11) -0.0098(10) 0.0011(14) C16 0.0522(9) 0.0550(12) 0.0652(12) -0.0083(8) -0.0039(9) 0.0057(10) C22 0.0594(10) 0.0657(13) 0.0441(10) 0.0059(9) -0.0054(8) 0.0060(9) C23 0.0708(13) 0.117(2) 0.0587(14) 0.0092(14) -0.0219(11) 0.0173(14) C24 0.0629(13) 0.114(2) 0.0963(19) 0.0292(14) -0.0099(13) 0.0356(17) C25 0.0624(12) 0.0748(17) 0.110(2) 0.0253(11) 0.0011(13) 0.0028(15) C26 0.0539(10) 0.0578(13) 0.0721(14) 0.0093(9) -0.0020(9) -0.0093(10) C111 0.0425(7) 0.0334(8) 0.0318(8) 0.0015(6) 0.0014(6) -0.0030(6) C112 0.0573(9) 0.0438(10) 0.0433(10) -0.0091(8) 0.0032(7) -0.0047(8) C113 0.0594(11) 0.0690(14) 0.0677(14) -0.0203(10) 0.0020(10) -0.0228(11) C114 0.0567(10) 0.0878(17) 0.0497(11) 0.0090(10) -0.0130(9) -0.0222(11) C115 0.0778(13) 0.0751(15) 0.0462(11) 0.0147(11) -0.0172(10) 0.0001(10) C116 0.0673(11) 0.0461(11) 0.0420(10) -0.0008(8) -0.0105(8) 0.0045(8) C121 0.0412(7) 0.0379(9) 0.0303(8) 0.0039(6) 0.0003(6) 0.0033(6) C122 0.0557(10) 0.0435(11) 0.0578(11) 0.0065(8) 0.0065(8) -0.0040(9) C123 0.0612(11) 0.0648(14) 0.0733(14) 0.0195(10) 0.0144(10) -0.0080(11) C124 0.0439(9) 0.0837(16) 0.0661(13) 0.0143(10) 0.0156(9) 0.0127(12) C125 0.0482(9) 0.0569(13) 0.0675(13) -0.0015(8) 0.0084(9) 0.0157(10) C126 0.0470(8) 0.0417(10) 0.0473(10) 0.0016(7) 0.0057(7) 0.0070(8) C211 0.0451(8) 0.0362(9) 0.0353(8) 0.0014(6) 0.0015(6) 0.0094(7) C212 0.0575(10) 0.0452(11) 0.0663(13) -0.0060(8) 0.0043(9) 0.0018(9) C213 0.0574(11) 0.0683(15) 0.0949(18) -0.0217(10) 0.0033(11) 0.0165(13) C214 0.0477(10) 0.0944(19) 0.0730(15) -0.0036(11) 0.0110(10) 0.0275(14) C215 0.0601(11) 0.0871(17) 0.0544(12) 0.0109(11) 0.0175(9) 0.0023(11) C216 0.0552(10) 0.0567(12) 0.0496(11) -0.0005(8) 0.0085(8) -0.0021(9) C221 0.0445(8) 0.0371(9) 0.0387(8) -0.0017(7) 0.0060(6) 0.0092(7) C222 0.0500(9) 0.0478(11) 0.0547(11) 0.0080(8) 0.0059(8) 0.0100(9) C223 0.0489(9) 0.0760(15) 0.0636(13) 0.0137(9) 0.0032(9) 0.0253(11) C224 0.0633(12) 0.0883(17) 0.0547(12) -0.0131(11) -0.0127(10) 0.0177(12) C225 0.0866(14) 0.0638(14) 0.0520(12) -0.0139(11) -0.0140(10) 0.0028(10) C226 0.0671(11) 0.0425(10) 0.0511(11) -0.0017(8) -0.0061(9) 0.0051(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 O1 . 2.2076(12) y Co1 O11 . 2.0687(11) y Co1 O12 2_576 2.0615(10) y Co1 O21 . 2.0957(10) y Co1 N11 . 2.1736(12) y Co1 N21 . 2.1740(12) y Co1 Co1 2_576 5.0718(4) y O1 H1A . 0.81(3) ? O1 H1B . 0.93(2) ? P1 O11 . 1.5004(11) y P1 O12 . 1.4944(11) y P1 C121 . 1.8133(15) ? P1 C111 . 1.8182(14) ? P2 O21 . 1.5081(11) y P2 O22 . 1.4982(12) y P2 C221 . 1.8085(16) ? P2 C211 . 1.8139(16) ? O12 Co1 2_576 2.0615(10) ? N11 C16 . 1.334(2) ? N11 C12 . 1.336(2) ? N21 C22 . 1.325(2) ? N21 C26 . 1.327(2) ? C12 C13 . 1.379(2) ? C12 H12 . 0.9300 ? C13 C14 . 1.373(3) ? C13 H13 . 0.9300 ? C14 C15 . 1.365(3) ? C14 H14 . 0.9300 ? C15 C16 . 1.377(3) ? C15 H15 . 0.9300 ? C16 H16 . 0.9300 ? C22 C23 . 1.389(3) ? C22 H22 . 0.9300 ? C23 C24 . 1.358(4) ? C23 H23 . 0.9300 ? C24 C25 . 1.366(4) ? C24 H24 . 0.9300 ? C25 C26 . 1.371(3) ? C25 H25 . 0.9300 ? C26 H26 . 0.9300 ? C111 C112 . 1.384(2) ? C111 C116 . 1.385(2) ? C112 C113 . 1.394(2) ? C112 H112 . 0.9300 ? C113 C114 . 1.368(3) ? C113 H113 . 0.9300 ? C114 C115 . 1.364(3) ? C114 H114 . 0.9300 ? C115 C116 . 1.389(2) ? C115 H115 . 0.9300 ? C116 H116 . 0.9300 ? C121 C122 . 1.390(2) ? C121 C126 . 1.395(2) ? C122 C123 . 1.374(3) ? C122 H122 . 0.9300 ? C123 C124 . 1.383(3) ? C123 H123 . 0.9300 ? C124 C125 . 1.369(3) ? C124 H124 . 0.9300 ? C125 C126 . 1.384(2) ? C125 H125 . 0.9300 ? C126 H126 . 0.9300 ? C211 C212 . 1.386(2) ? C211 C216 . 1.389(2) ? C212 C213 . 1.382(3) ? C212 H212 . 0.9300 ? C213 C214 . 1.362(3) ? C213 H213 . 0.9300 ? C214 C215 . 1.366(3) ? C214 H214 . 0.9300 ? C215 C216 . 1.370(3) ? C215 H215 . 0.9300 ? C216 H216 . 0.9300 ? C221 C226 . 1.389(2) ? C221 C222 . 1.391(2) ? C222 C223 . 1.385(2) ? C222 H222 . 0.9300 ? C223 C224 . 1.367(3) ? C223 H223 . 0.9300 ? C224 C225 . 1.388(3) ? C224 H224 . 0.9300 ? C225 C226 . 1.378(2) ? C225 H225 . 0.9300 ? C226 H226 . 0.9300 ? 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' P P 0.1023 0.0942 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O11 Co1 O12 . 2_576 98.71(4) y O12 Co1 O21 2_576 . 90.72(4) y O11 Co1 O21 . . 170.41(4) y O12 Co1 N11 2_576 . 91.74(5) y O11 Co1 N11 . . 92.90(5) y O21 Co1 N11 . . 88.52(5) y O12 Co1 N21 2_576 . 89.33(5) y O11 Co1 N21 . . 87.26(5) y O21 Co1 N21 . . 91.15(5) y N11 Co1 N21 . . 178.88(5) ? O12 Co1 O1 2_576 . 174.84(5) ? O11 Co1 O1 . . 86.42(5) y O21 Co1 O1 . . 84.18(5) y N11 Co1 O1 . . 87.34(5) y N21 Co1 O1 . . 91.56(5) y O12 Co1 Co1 2_576 2_576 45.76(3) ? O11 Co1 Co1 . 2_576 55.87(3) ? O21 Co1 Co1 . 2_576 133.65(3) ? N11 Co1 Co1 . 2_576 79.51(4) ? N21 Co1 Co1 . 2_576 101.48(4) ? O1 Co1 Co1 . 2_576 138.80(4) ? Co1 O1 H1A . . 108.3(19) ? Co1 O1 H1B . . 128.3(14) ? H1A O1 H1B . . 98(2) ? O11 P1 O12 . . 118.11(6) y O12 P1 C121 . . 108.51(7) ? O11 P1 C121 . . 109.05(7) ? O12 P1 C111 . . 107.87(7) ? O11 P1 C111 . . 108.42(7) ? C121 P1 C111 . . 103.96(7) ? O21 P2 O22 . . 117.37(6) y O22 P2 C221 . . 110.22(7) ? O21 P2 C221 . . 108.40(7) ? O22 P2 C211 . . 107.74(7) ? O21 P2 C211 . . 107.05(7) ? C221 P2 C211 . . 105.36(7) ? P1 O11 Co1 . . 142.74(7) ? P1 O12 Co1 . 2_576 158.85(7) ? P2 O21 Co1 . . 134.88(7) ? C16 N11 C12 . . 116.99(14) ? C16 N11 Co1 . . 120.53(12) ? C12 N11 Co1 . . 122.36(10) ? C22 N21 C26 . . 116.81(15) ? C22 N21 Co1 . . 121.65(12) ? C26 N21 Co1 . . 121.43(11) ? N11 C12 C13 . . 123.25(17) ? N11 C12 H12 . . 118.4 ? C13 C12 H12 . . 118.4 ? C14 C13 C12 . . 119.0(2) ? C14 C13 H13 . . 120.5 ? C12 C13 H13 . . 120.5 ? C15 C14 C13 . . 118.09(18) ? C15 C14 H14 . . 121.0 ? C13 C14 H14 . . 121.0 ? C14 C15 C16 . . 119.91(19) ? C14 C15 H15 . . 120.0 ? C16 C15 H15 . . 120.0 ? N11 C16 C15 . . 122.7(2) ? N11 C16 H16 . . 118.6 ? C15 C16 H16 . . 118.6 ? N21 C22 C23 . . 122.9(2) ? N21 C22 H22 . . 118.6 ? C23 C22 H22 . . 118.6 ? C24 C23 C22 . . 119.2(2) ? C24 C23 H23 . . 120.4 ? C22 C23 H23 . . 120.4 ? C23 C24 C25 . . 118.3(2) ? C23 C24 H24 . . 120.9 ? C25 C24 H24 . . 120.9 ? C24 C25 C26 . . 119.2(2) ? C24 C25 H25 . . 120.4 ? C26 C25 H25 . . 120.4 ? N21 C26 C25 . . 123.6(2) ? N21 C26 H26 . . 118.2 ? C25 C26 H26 . . 118.2 ? C112 C111 C116 . . 118.56(15) ? C112 C111 P1 . . 121.04(12) ? C116 C111 P1 . . 120.32(12) ? C111 C112 C113 . . 119.87(18) ? C111 C112 H112 . . 120.1 ? C113 C112 H112 . . 120.1 ? C114 C113 C112 . . 120.78(18) ? C114 C113 H113 . . 119.6 ? C112 C113 H113 . . 119.6 ? C115 C114 C113 . . 119.79(17) ? C115 C114 H114 . . 120.1 ? C113 C114 H114 . . 120.1 ? C114 C115 C116 . . 120.10(19) ? C114 C115 H115 . . 120.0 ? C116 C115 H115 . . 120.0 ? C111 C116 C115 . . 120.88(18) ? C111 C116 H116 . . 119.6 ? C115 C116 H116 . . 119.6 ? C122 C121 C126 . . 118.63(15) ? C122 C121 P1 . . 120.75(12) ? C126 C121 P1 . . 120.59(12) ? C123 C122 C121 . . 120.85(18) ? C123 C122 H122 . . 119.6 ? C121 C122 H122 . . 119.6 ? C122 C123 C124 . . 120.06(19) ? C122 C123 H123 . . 120.0 ? C124 C123 H123 . . 120.0 ? C125 C124 C123 . . 119.83(18) ? C125 C124 H124 . . 120.1 ? C123 C124 H124 . . 120.1 ? C124 C125 C126 . . 120.67(18) ? C124 C125 H125 . . 119.7 ? C126 C125 H125 . . 119.7 ? C125 C126 C121 . . 119.95(17) ? C125 C126 H126 . . 120.0 ? C121 C126 H126 . . 120.0 ? C212 C211 C216 . . 117.81(16) ? C212 C211 P2 . . 120.68(14) ? C216 C211 P2 . . 121.51(13) ? C213 C212 C211 . . 120.4(2) ? C213 C212 H212 . . 119.8 ? C211 C212 H212 . . 119.8 ? C214 C213 C212 . . 120.7(2) ? C214 C213 H213 . . 119.6 ? C212 C213 H213 . . 119.6 ? C213 C214 C215 . . 119.59(19) ? C213 C214 H214 . . 120.2 ? C215 C214 H214 . . 120.2 ? C214 C215 C216 . . 120.5(2) ? C214 C215 H215 . . 119.8 ? C216 C215 H215 . . 119.8 ? C215 C216 C211 . . 120.99(19) ? C215 C216 H216 . . 119.5 ? C211 C216 H216 . . 119.5 ? C226 C221 C222 . . 118.61(16) ? C226 C221 P2 . . 120.47(13) ? C222 C221 P2 . . 120.91(13) ? C223 C222 C221 . . 119.92(18) ? C223 C222 H222 . . 120.0 ? C221 C222 H222 . . 120.0 ? C224 C223 C222 . . 120.93(19) ? C224 C223 H223 . . 119.5 ? C222 C223 H223 . . 119.5 ? C223 C224 C225 . . 119.81(18) ? C223 C224 H224 . . 120.1 ? C225 C224 H224 . . 120.1 ? C226 C225 C224 . . 119.5(2) ? C226 C225 H225 . . 120.2 ? C224 C225 H225 . . 120.2 ? C225 C226 C221 . . 121.18(19) ? C225 C226 H226 . . 119.4 ? C221 C226 H226 . . 119.4 ? 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 O1 H1A O22 . 0.81(3) 2.02(3) 2.8072(18) 163(3) O1 H1B O22 2_566 0.93(2) 1.84(2) 2.7464(17) 165(2) 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion O12 P1 O11 Co1 . . 33.52(13) C121 P1 O11 Co1 . . 157.94(10) C111 P1 O11 Co1 . . -89.48(11) O12 Co1 O11 P1 2_576 . -49.99(11) N11 Co1 O11 P1 . . 42.21(11) N21 Co1 O11 P1 . . -138.89(11) O1 Co1 O11 P1 . . 129.37(11) Co1 Co1 O11 P1 2_576 . -33.04(9) O11 P1 O12 Co1 . 2_576 56.6(2) C121 P1 O12 Co1 . 2_576 -68.1(2) C111 P1 O12 Co1 . 2_576 179.88(18) O22 P2 O21 Co1 . . -29.33(12) C221 P2 O21 Co1 . . 96.29(10) C211 P2 O21 Co1 . . -150.51(9) O12 Co1 O21 P2 2_576 . -140.01(9) O11 Co1 O21 P2 . . 29.6(3) N11 Co1 O21 P2 . . 128.26(9) N21 Co1 O21 P2 . . -50.67(9) O1 Co1 O21 P2 . . 40.79(9) Co1 Co1 O21 P2 2_576 . -157.78(6) O12 Co1 N11 C16 2_576 . -140.74(14) O11 Co1 N11 C16 . . 120.44(14) O21 Co1 N11 C16 . . -50.07(14) O1 Co1 N11 C16 . . 34.17(14) Co1 Co1 N11 C16 2_576 . 174.94(14) O12 Co1 N11 C12 2_576 . 43.34(13) O11 Co1 N11 C12 . . -55.47(13) O21 Co1 N11 C12 . . 134.02(13) O1 Co1 N11 C12 . . -141.74(13) Co1 Co1 N11 C12 2_576 . -0.97(12) O12 Co1 N21 C22 2_576 . 28.19(14) O11 Co1 N21 C22 . . 126.94(14) O21 Co1 N21 C22 . . -62.51(14) O1 Co1 N21 C22 . . -146.72(14) Co1 Co1 N21 C22 2_576 . 72.60(14) O12 Co1 N21 C26 2_576 . -155.54(15) O11 Co1 N21 C26 . . -56.79(15) O21 Co1 N21 C26 . . 113.75(15) O1 Co1 N21 C26 . . 29.55(15) Co1 Co1 N21 C26 2_576 . -111.13(14) C16 N11 C12 C13 . . -0.4(3) Co1 N11 C12 C13 . . 175.66(14) N11 C12 C13 C14 . . -0.1(3) C12 C13 C14 C15 . . 0.3(3) C13 C14 C15 C16 . . -0.2(4) C12 N11 C16 C15 . . 0.6(3) Co1 N11 C16 C15 . . -175.56(16) C14 C15 C16 N11 . . -0.3(4) C26 N21 C22 C23 . . 0.5(3) Co1 N21 C22 C23 . . 176.98(16) N21 C22 C23 C24 . . -0.1(4) C22 C23 C24 C25 . . -1.6(4) C23 C24 C25 C26 . . 2.8(4) C22 N21 C26 C25 . . 0.7(3) Co1 N21 C26 C25 . . -175.70(17) C24 C25 C26 N21 . . -2.5(4) O12 P1 C111 C112 . . -124.45(13) O11 P1 C111 C112 . . 4.54(16) C121 P1 C111 C112 . . 120.48(14) O12 P1 C111 C116 . . 52.31(16) O11 P1 C111 C116 . . -178.70(13) C121 P1 C111 C116 . . -62.77(16) C116 C111 C112 C113 . . -1.2(3) P1 C111 C112 C113 . . 175.66(14) C111 C112 C113 C114 . . 0.1(3) C112 C113 C114 C115 . . 1.5(3) C113 C114 C115 C116 . . -2.0(3) C112 C111 C116 C115 . . 0.6(3) P1 C111 C116 C115 . . -176.20(15) C114 C115 C116 C111 . . 0.9(3) O12 P1 C121 C122 . . -179.77(12) O11 P1 C121 C122 . . 50.34(14) C111 P1 C121 C122 . . -65.15(14) O12 P1 C121 C126 . . -2.06(14) O11 P1 C121 C126 . . -131.94(12) C111 P1 C121 C126 . . 112.56(13) C126 C121 C122 C123 . . -0.2(3) P1 C121 C122 C123 . . 177.57(15) C121 C122 C123 C124 . . 0.9(3) C122 C123 C124 C125 . . -0.5(3) C123 C124 C125 C126 . . -0.6(3) C124 C125 C126 C121 . . 1.4(3) C122 C121 C126 C125 . . -0.9(2) P1 C121 C126 C125 . . -178.70(13) O22 P2 C211 C212 . . -1.28(16) O21 P2 C211 C212 . . 125.81(14) C221 P2 C211 C212 . . -118.94(15) O22 P2 C211 C216 . . 179.28(14) O21 P2 C211 C216 . . -53.63(15) C221 P2 C211 C216 . . 61.62(15) C216 C211 C212 C213 . . 0.8(3) P2 C211 C212 C213 . . -178.63(16) C211 C212 C213 C214 . . -1.1(3) C212 C213 C214 C215 . . 0.7(3) C213 C214 C215 C216 . . 0.0(3) C214 C215 C216 C211 . . -0.2(3) C212 C211 C216 C215 . . -0.2(3) P2 C211 C216 C215 . . 179.25(15) O22 P2 C221 C226 . . 165.00(13) O21 P2 C221 C226 . . 35.29(16) C211 P2 C221 C226 . . -79.03(15) O22 P2 C221 C222 . . -16.04(16) O21 P2 C221 C222 . . -145.75(13) C211 P2 C221 C222 . . 99.93(14) C226 C221 C222 C223 . . -0.5(3) P2 C221 C222 C223 . . -179.44(14) C221 C222 C223 C224 . . -0.4(3) C222 C223 C224 C225 . . 1.2(3) C223 C224 C225 C226 . . -1.0(3) C224 C225 C226 C221 . . 0.1(3) C222 C221 C226 C225 . . 0.6(3) P2 C221 C226 C225 . . 179.59(16) _cod_database_fobs_code 2014410 _journal_paper_doi 10.1107/S0108270106000680