#------------------------------------------------------------------------------ #$Date: 2017-03-16 05:01:06 +0200 (Thu, 16 Mar 2017) $ #$Revision: 194283 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/78/7227858.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_7227858 loop_ _publ_author_name 'Rodriguez-Dieguez, Antonio' 'Perez-Ya\~nez, Sonia' 'Ruiz-Rubio, Leire' 'Seco, Jos\'e M' 'Cepeda, Javier' _publ_section_title ; From isolated to 2D Coordination Polymers based on 6-aminonicotinate and 3d-Metal Ions: Towards Field-Induced Single-Ion-Magnets ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE00234C _journal_year 2017 _chemical_formula_moiety 'C12 H10 Co N4 O4, H2 O' _chemical_formula_sum 'C12 H12 Co N4 O5' _chemical_formula_weight 351.19 _chemical_name_systematic Poly{[bis(mu-6-aminopyridine-3-carboxylato-kN:kO)cobalt(II)]hydrate} _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' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014 _audit_update_record ; 2017-02-02 deposited with the CCDC. 2017-03-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 117.124(7) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 26.181(6) _cell_length_b 7.8600(18) _cell_length_c 15.687(3) _cell_measurement_reflns_used 5844 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.329 _cell_measurement_theta_min 2.630 _cell_volume 2873.1(11) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'Sir92 (Altomare et al., 1993)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 16.2439 _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'Bruker Venture' _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 0.1044 _diffrn_reflns_av_unetI/netI 0.1045 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 5844 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 23.250 _diffrn_reflns_theta_max 23.331 _diffrn_reflns_theta_min 2.630 _exptl_absorpt_coefficient_mu 1.224 _exptl_absorpt_correction_T_max 0.961 _exptl_absorpt_correction_T_min 0.924 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour 'bright purple' _exptl_crystal_density_diffrn 1.624 _exptl_crystal_density_method none _exptl_crystal_description cubic _exptl_crystal_F_000 1432 _exptl_crystal_preparation ', Magnetic properties' _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.969 _refine_diff_density_min -0.808 _refine_diff_density_rms 0.143 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.140 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 199 _refine_ls_number_reflns 2036 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.131 _refine_ls_R_factor_all 0.1430 _refine_ls_R_factor_gt 0.0956 _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^)+(0.0528P)^2^+85.8291P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1918 _refine_ls_wR_factor_ref 0.2100 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1400 _reflns_number_total 2036 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce00234c2.cif _cod_data_source_block Compound5 _cod_database_code 7227858 _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. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL mo_FEA03_0m in C2/c CELL 0.71073 26.1810 7.8600 15.6870 90.000 117.124 90.000 ZERR 8.00 0.0057 0.0018 0.0033 0.000 0.007 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O CO UNIT 96 96 32 40 8 MERG 2 EQIV $1 -X+1/2,Y+1/2,-Z+1/2 EQIV $2 -X+1/2,-Y-1/2,-Z HTAB O1W O72B_$1 HTAB O1W O72B_$1 HTAB N8A O71A_$3 HTAB N8A O72B_$4 HTAB N8B O1W HTAB N8B O71B_$5 FMAP 2 PLAN 25 ACTA 46.50 BOND $H L.S. 20 WGHT 0.052800 85.829102 FVAR 0.06251 CO1 5 0.364491 0.040352 0.159377 11.00000 0.01296 0.02268 = 0.00645 0.00011 0.00606 0.00157 N1A 3 0.414046 -0.168082 0.229222 11.00000 0.01214 0.01760 = 0.01694 0.00263 0.01191 -0.00246 C2A 1 0.392838 -0.320082 0.193664 11.00000 0.00878 0.00907 = 0.00897 0.00004 0.00409 -0.00022 AFIX 43 H2A 2 0.358707 -0.321941 0.136977 11.00000 -1.20000 AFIX 0 C3A 1 0.416548 -0.475833 0.232694 11.00000 0.01761 0.00576 = 0.01357 -0.00120 0.01069 -0.00248 C4A 1 0.468638 -0.471702 0.318281 11.00000 0.02341 0.01369 = 0.02828 0.00827 0.01510 0.00501 AFIX 43 H4A 2 0.487105 -0.572314 0.347196 11.00000 -1.20000 AFIX 0 C5A 1 0.492197 -0.313926 0.359169 11.00000 0.01995 0.01394 = 0.00427 0.00312 -0.00259 0.00261 AFIX 43 H5A 2 0.525905 -0.309769 0.416492 11.00000 -1.20000 AFIX 0 C6A 1 0.464907 -0.161681 0.313589 11.00000 0.02154 0.00970 = 0.04025 0.00370 0.02201 0.00412 C7A 1 0.390159 -0.634547 0.185525 11.00000 0.01795 0.01485 = 0.00908 0.00117 0.00750 0.00263 O72A 4 0.342081 -0.639650 0.116914 11.00000 0.03227 0.01396 = 0.02646 0.00360 0.01120 0.00601 O71A 4 0.419774 -0.772395 0.221258 11.00000 0.01452 0.00904 = 0.02536 0.00545 0.00343 0.00614 N8A 3 0.488134 -0.007696 0.351669 11.00000 0.01457 0.01156 = 0.01480 0.00004 0.00485 -0.00002 AFIX 93 H8A1 2 0.471225 0.084533 0.323340 11.00000 -1.20000 H8A2 2 0.519689 -0.002833 0.404009 11.00000 -1.20000 AFIX 0 N1B 3 0.310659 0.047017 0.222633 11.00000 0.01071 0.01697 = 0.01293 -0.00300 0.00635 0.00538 C2B 1 0.337189 0.031349 0.319844 11.00000 0.01091 0.02666 = 0.00974 0.00525 0.00327 0.00269 AFIX 43 H2B 2 0.376787 0.016617 0.350557 11.00000 -1.20000 AFIX 0 C3B 1 0.309456 0.035928 0.374190 11.00000 0.01291 0.01334 = 0.01268 -0.00006 0.00587 -0.00017 C4B 1 0.249373 0.059087 0.327735 11.00000 0.02111 0.03627 = 0.01642 0.00171 0.00824 -0.00236 AFIX 43 H4B 2 0.228923 0.064607 0.363011 11.00000 -1.20000 AFIX 0 C5B 1 0.221916 0.073163 0.230990 11.00000 0.01289 0.07795 = 0.01113 0.00302 0.00801 0.00917 AFIX 43 H5B 2 0.182243 0.085794 0.199516 11.00000 -1.20000 AFIX 0 C6B 1 0.253062 0.068784 0.177907 11.00000 0.01960 0.01961 = 0.01909 0.00007 0.00897 0.00012 C7B 1 0.340821 0.010338 0.479294 11.00000 0.01465 0.01424 = 0.01416 0.00018 0.00647 -0.00022 O71B 4 0.312873 0.028361 0.527432 11.00000 0.02417 0.03386 = 0.00707 0.00089 0.00847 -0.00233 O72B 4 0.392416 -0.022312 0.517770 11.00000 0.01907 0.02772 = 0.01182 0.00147 0.00084 0.00312 N8B 3 0.226365 0.083105 0.082625 11.00000 0.02937 0.03368 = 0.02918 -0.00036 0.01363 0.00198 AFIX 93 H8B1 2 0.245760 0.078437 0.050799 11.00000 -1.20000 H8B2 2 0.189774 0.096997 0.053079 11.00000 -1.20000 AFIX 0 O1W 4 0.089782 0.126601 0.016869 11.00000 0.07425 0.05517 = 0.07080 -0.00808 0.03824 -0.00447 AFIX 1 H11W 2 0.065420 0.134380 0.040317 11.00000 -1.50000 H12W 2 0.097454 0.233165 0.013342 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_FEA03_0m in C2/c REM R1 = 0.0956 for 1400 Fo > 4sig(Fo) and 0.1430 for all 2036 data REM 199 parameters refined using 36 restraints END WGHT 0.0529 85.7493 REM Highest difference peak 0.969, deepest hole -0.808, 1-sigma level 0.143 Q1 1 0.3608 -0.0629 0.1524 11.00000 0.05 0.97 Q2 1 0.2272 -0.0312 0.0865 11.00000 0.05 0.79 Q3 1 0.3261 0.0435 0.1442 11.00000 0.05 0.78 Q4 1 0.4068 0.0526 0.1905 11.00000 0.05 0.73 Q5 1 0.4845 -0.6939 0.3281 11.00000 0.05 0.62 Q6 1 0.3692 0.0476 0.1093 11.00000 0.05 0.62 Q7 1 0.2488 -0.0340 0.1785 11.00000 0.05 0.61 Q8 1 0.3116 -0.0505 0.3719 11.00000 0.05 0.60 Q9 1 0.2320 0.1616 0.0824 11.00000 0.05 0.53 Q10 1 0.3110 -0.0034 0.4736 11.00000 0.05 0.50 Q11 1 0.3478 -0.4612 0.1864 11.00000 0.05 0.49 Q12 1 0.5213 -0.0151 0.3650 11.00000 0.05 0.48 Q13 1 0.3110 -0.0527 0.1960 11.00000 0.05 0.48 Q14 1 0.4701 0.1604 0.3105 11.00000 0.05 0.47 Q15 1 0.3135 -0.1012 0.5351 11.00000 0.05 0.47 Q16 1 0.4215 -0.1628 0.2866 11.00000 0.05 0.44 Q17 1 0.3906 -0.1498 0.1647 11.00000 0.05 0.44 Q18 1 0.4822 -0.4100 0.3421 11.00000 0.05 0.41 Q19 1 0.4121 0.0494 0.4897 11.00000 0.05 0.41 Q20 1 0.3631 -0.0229 0.4821 11.00000 0.05 0.40 Q21 1 0.5007 -0.0002 0.3146 11.00000 0.05 0.40 Q22 1 0.5000 -0.0263 0.2500 10.50000 0.05 0.40 Q23 1 0.4386 -0.0047 0.2708 11.00000 0.05 0.40 Q24 1 0.4823 -0.0115 0.3891 11.00000 0.05 0.40 Q25 1 0.4332 -0.4654 0.3015 11.00000 0.05 0.39 ; _shelx_res_checksum 56666 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 Co1 Co 0.36449(6) 0.04035(19) 0.15938(10) 0.0134(5) Uani 1 1 d . . N1A N 0.4140(4) -0.1681(11) 0.2292(6) 0.014(2) Uani 1 1 d . . C2A C 0.3928(4) -0.3201(12) 0.1937(8) 0.009(2) Uani 1 1 d . . H2A H 0.3587 -0.3219 0.1370 0.011 Uiso 1 1 calc R U C3A C 0.4165(4) -0.4758(13) 0.2327(7) 0.011(2) Uani 1 1 d . . C4A C 0.4686(4) -0.4717(15) 0.3183(8) 0.021(3) Uani 1 1 d . . H4A H 0.4871 -0.5723 0.3472 0.025 Uiso 1 1 calc R U C5A C 0.4922(5) -0.3139(13) 0.3592(8) 0.016(3) Uani 1 1 d . . H5A H 0.5259 -0.3098 0.4165 0.019 Uiso 1 1 calc R U C6A C 0.4649(5) -0.1617(14) 0.3136(9) 0.021(3) Uani 1 1 d . . C7A C 0.3902(5) -0.6345(14) 0.1855(8) 0.013(2) Uani 1 1 d . . O72A O 0.3421(3) -0.6396(9) 0.1169(6) 0.025(2) Uani 1 1 d . . O71A O 0.4198(3) -0.7724(9) 0.2213(5) 0.0185(19) Uani 1 1 d . . N8A N 0.4881(4) -0.0077(10) 0.3517(6) 0.014(2) Uani 1 1 d . . H8A1 H 0.4712 0.0845 0.3233 0.017 Uiso 1 1 calc R U H8A2 H 0.5197 -0.0028 0.4040 0.017 Uiso 1 1 calc R U N1B N 0.3107(3) 0.0470(11) 0.2226(6) 0.0132(19) Uani 1 1 d . . C2B C 0.3372(4) 0.0313(14) 0.3198(7) 0.016(2) Uani 1 1 d . . H2B H 0.3768 0.0166 0.3506 0.020 Uiso 1 1 calc R U C3B C 0.3095(4) 0.0359(14) 0.3742(7) 0.013(2) Uani 1 1 d . . C4B C 0.2494(5) 0.0591(16) 0.3277(8) 0.025(3) Uani 1 1 d . . H4B H 0.2289 0.0646 0.3630 0.030 Uiso 1 1 calc R U C5B C 0.2219(5) 0.0732(18) 0.2310(8) 0.033(4) Uani 1 1 d . . H5B H 0.1822 0.0858 0.1995 0.040 Uiso 1 1 calc R U C6B C 0.2531(4) 0.0688(14) 0.1779(8) 0.019(3) Uani 1 1 d . . C7B C 0.3408(4) 0.0103(12) 0.4793(8) 0.014(2) Uani 1 1 d . . O71B O 0.3129(3) 0.0284(10) 0.5274(5) 0.0212(18) Uani 1 1 d . . O72B O 0.3924(3) -0.0223(10) 0.5178(5) 0.0219(18) Uani 1 1 d . . N8B N 0.2264(4) 0.0831(12) 0.0826(7) 0.031(3) Uani 1 1 d . . H8B1 H 0.2458 0.0784 0.0508 0.037 Uiso 1 1 calc R U H8B2 H 0.1898 0.0970 0.0531 0.037 Uiso 1 1 calc R U O1W O 0.0898(5) 0.1266(14) 0.0169(8) 0.065(3) Uani 1 1 d . . H11W H 0.0654 0.1344 0.0403 0.097 Uiso 1 1 d . U H12W H 0.0975 0.2332 0.0133 0.097 Uiso 1 1 d . U 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 0.0130(8) 0.0227(8) 0.0065(8) 0.0001(7) 0.0061(6) 0.0016(8) N1A 0.012(5) 0.018(5) 0.017(6) 0.003(4) 0.012(5) -0.002(4) C2A 0.009(2) 0.009(3) 0.009(3) 0.0000(10) 0.0041(14) -0.0002(10) C3A 0.018(6) 0.006(6) 0.014(6) -0.001(5) 0.011(5) -0.002(5) C4A 0.023(6) 0.014(6) 0.028(7) 0.008(5) 0.015(6) 0.005(5) C5A 0.020(6) 0.014(6) 0.004(6) 0.003(5) -0.003(5) 0.003(5) C6A 0.022(7) 0.010(6) 0.040(9) 0.004(5) 0.022(7) 0.004(5) C7A 0.018(6) 0.015(7) 0.009(7) 0.001(5) 0.007(6) 0.003(5) O72A 0.032(5) 0.014(5) 0.026(5) 0.004(4) 0.011(5) 0.006(4) O71A 0.015(4) 0.009(4) 0.025(5) 0.005(3) 0.003(4) 0.006(3) N8A 0.015(3) 0.012(3) 0.015(3) 0.0000(18) 0.0048(19) 0.0000(18) N1B 0.011(4) 0.017(5) 0.013(5) -0.003(4) 0.006(4) 0.005(4) C2B 0.011(5) 0.027(6) 0.010(6) 0.005(5) 0.003(5) 0.003(5) C3B 0.013(2) 0.013(2) 0.013(2) -0.0001(10) 0.0059(14) -0.0002(10) C4B 0.021(6) 0.036(8) 0.016(7) 0.002(6) 0.008(6) -0.002(6) C5B 0.013(6) 0.078(11) 0.011(7) 0.003(6) 0.008(5) 0.009(6) C6B 0.020(3) 0.020(3) 0.019(3) 0.0001(10) 0.0090(15) 0.0001(10) C7B 0.015(3) 0.014(3) 0.014(3) 0.0002(10) 0.0065(15) -0.0002(10) O71B 0.024(4) 0.034(5) 0.007(4) 0.001(4) 0.008(4) -0.002(4) O72B 0.019(4) 0.028(5) 0.012(4) 0.001(3) 0.001(3) 0.003(4) N8B 0.029(3) 0.034(3) 0.029(3) -0.0004(19) 0.014(2) 0.0020(19) O1W 0.074(7) 0.055(7) 0.071(8) -0.008(6) 0.038(7) -0.004(6) 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 O71B Co1 O71A 136.0(3) 6 1_565 O71B Co1 N1B 102.8(3) 6 . O71A Co1 N1B 104.6(3) 1_565 . O71B Co1 N1A 107.8(3) 6 . O71A Co1 N1A 100.8(3) 1_565 . N1B Co1 N1A 99.6(3) . . C2A N1A C6A 118.0(9) . . C2A N1A Co1 116.7(7) . . C6A N1A Co1 125.1(7) . . N1A C2A C3A 126.4(11) . . N1A C2A H2A 116.8 . . C3A C2A H2A 116.8 . . C2A C3A C4A 116.4(10) . . C2A C3A C7A 121.4(10) . . C4A C3A C7A 122.2(10) . . C5A C4A C3A 119.2(10) . . C5A C4A H4A 120.4 . . C3A C4A H4A 120.4 . . C4A C5A C6A 120.2(11) . . C4A C5A H5A 119.9 . . C6A C5A H5A 119.9 . . N8A C6A N1A 119.5(9) . . N8A C6A C5A 120.6(11) . . N1A C6A C5A 119.8(10) . . O72A C7A O71A 121.4(10) . . O72A C7A C3A 122.2(10) . . O71A C7A C3A 116.3(10) . . C7A O71A Co1 104.4(7) . 1_545 C6A N8A H8A1 120.0 . . C6A N8A H8A2 120.0 . . H8A1 N8A H8A2 120.0 . . C6B N1B C2B 118.1(8) . . C6B N1B Co1 126.8(7) . . C2B N1B Co1 115.1(6) . . C3B C2B N1B 123.9(9) . . C3B C2B H2B 118.0 . . N1B C2B H2B 118.0 . . C2B C3B C4B 118.1(10) . . C2B C3B C7B 121.0(9) . . C4B C3B C7B 120.9(9) . . C5B C4B C3B 119.1(10) . . C5B C4B H4B 120.5 . . C3B C4B H4B 120.5 . . C4B C5B C6B 120.4(11) . . C4B C5B H5B 119.8 . . C6B C5B H5B 119.8 . . N8B C6B N1B 118.8(9) . . N8B C6B C5B 120.8(10) . . N1B C6B C5B 120.4(10) . . O72B C7B O71B 122.0(10) . . O72B C7B C3B 120.1(9) . . O71B C7B C3B 117.8(9) . . C7B O71B Co1 106.8(6) . 6_556 C6B N8B H8B1 120.0 . . C6B N8B H8B2 120.0 . . H8B1 N8B H8B2 120.0 . . H11W O1W H12W 101.2 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O71B 1.963(7) 6 Co1 O71A 1.980(7) 1_565 Co1 N1B 2.061(7) . Co1 N1A 2.067(9) . N1A C2A 1.328(13) . N1A C6A 1.386(14) . C2A C3A 1.383(14) . C2A H2A 0.9300 . C3A C4A 1.412(15) . C3A C7A 1.454(15) . C4A C5A 1.403(15) . C4A H4A 0.9300 . C5A C6A 1.410(15) . C5A H5A 0.9300 . C6A N8A 1.364(14) . C7A O72A 1.228(12) . C7A O71A 1.301(13) . O71A Co1 1.980(7) 1_545 N8A H8A1 0.8600 . N8A H8A2 0.8600 . N1B C6B 1.353(13) . N1B C2B 1.363(13) . C2B C3B 1.349(13) . C2B H2B 0.9300 . C3B C4B 1.412(14) . C3B C7B 1.483(15) . C4B C5B 1.356(15) . C4B H4B 0.9300 . C5B C6B 1.407(15) . C5B H5B 0.9300 . C6B N8B 1.335(14) . C7B O72B 1.229(12) . C7B O71B 1.277(12) . O71B Co1 1.963(7) 6_556 N8B H8B1 0.8600 . N8B H8B2 0.8600 . O1W H11W 0.8717 . O1W H12W 0.8690 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H12W O72B 0.87 2.03 2.891(13) 170.9 4 N8A H8A1 O71A 0.86 1.92 2.733(11) 157.8 1_565 N8A H8A2 O72B 0.86 2.07 2.862(11) 153.7 5_656 N8B H8B2 O1W 0.86 2.42 3.256(14) 163.2 . N8B H8B1 O71B 0.86 2.12 2.904(12) 150.5 6