#------------------------------------------------------------------------------ #$Date: 2017-03-16 05:01:06 +0200 (Thu, 16 Mar 2017) $ #$Revision: 194283 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/78/7227859.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_7227859 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 'C26 H27 Co N6 O5, (C6 H5 N2 O2), 5(H2 O)' _chemical_formula_sum 'C32 H42 Co N8 O12' _chemical_formula_weight 789.66 _chemical_name_systematic '[triaqua(6-aminopyridine-3-carboxylato-kO)bis(4,4'-bipyridine)cobalt(II)](6-aminopyridine-3-carboxylato)pentahydrate' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _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 SHELXL-2014 _audit_update_record ; 2017-02-02 deposited with the CCDC. 2017-03-15 downloaded from the CCDC. ; _cell_angle_alpha 73.12(3) _cell_angle_beta 74.15(3) _cell_angle_gamma 86.86(3) _cell_formula_units_Z 2 _cell_length_a 9.8100(8) _cell_length_b 14.1534(11) _cell_length_c 14.2636(11) _cell_measurement_reflns_used 50562 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.098 _cell_measurement_theta_min 2.294 _cell_volume 1822.4(5) _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_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.979 _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 0.2171 _diffrn_reflns_av_unetI/netI 0.1727 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 50562 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.098 _diffrn_reflns_theta_min 2.294 _exptl_absorpt_coefficient_mu 0.543 _exptl_absorpt_correction_T_max 0.991 _exptl_absorpt_correction_T_min 0.914 _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 colourless _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method none _exptl_crystal_description 'trigonal antiprism' _exptl_crystal_F_000 826 _exptl_crystal_preparation ', Magnetic properties' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.316 _refine_diff_density_min -0.742 _refine_diff_density_rms 0.121 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 473 _refine_ls_number_reflns 9591 _refine_ls_number_restraints 17 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.1672 _refine_ls_R_factor_gt 0.0803 _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^)+(0.1072P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1876 _refine_ls_wR_factor_ref 0.2180 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5096 _reflns_number_total 9591 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce00234c2.cif _cod_data_source_block Compound2 _cod_original_cell_volume 1822.4(4) _cod_database_code 7227859 _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_BF21_0m in P-1 CELL 0.71073 9.8100 14.1534 14.2636 73.122 74.146 86.859 ZERR 2.00 0.0008 0.0011 0.0011 0.027 0.026 0.026 LATT 1 SFAC C H N O CO UNIT 64 84 16 24 2 MERG 2 EQIV $1 X-1,Y,Z EQIV $2 -X+1,-Y,-Z+1 EQIV $3 -X+1,-Y,-Z EQIV $4 X,Y-1,Z EQIV $5 -X+1,-Y-1,-Z EQIV $6 -X+2,-Y,-Z EQIV $7 X,Y+1,Z DFIX 1.35 0.01 N1B1 C2B1 N1B2 C2B2 N1B1 C6B1 N1B2 C6B2 DFIX 1.38 0.01 C2B1 C3B1 C2B2 C3B2 C3B1 C4B1 C3B2 C4B2 DFIX 1.38 0.01 C4B1 C5B1 C4B2 C5B2 C5B1 C6B1 C5B2 C6B2 DFIX 1.35 0.01 N8B1 C2B1 N8B2 C2B2 DFIX 2.3 0.01 N8B2 N1B2 DFIX 2.4 0.01 N8B2 C3B2 HTAB O1W N1A_$1 HTAB O1W O8W_$2 HTAB O2W O4W HTAB O2W O5W_$3 HTAB O3W O5W HTAB O3W O72A HTAB O4W O7W HTAB O4W O3W_$3 HTAB O5W N10C_$4 HTAB O5W O6W HTAB O6W O71B_$5 HTAB O6W O72A_$6 HTAB O7W O72A_$1 HTAB O7W O6W_$1 HTAB O8W N10D_$7 HTAB O8W O71A SUMP 1.0 0.001 1.0 2 1.0 3 FMAP 2 PLAN 25 ACTA BOND $H L.S. 20 WGHT 0.107200 FVAR 1.00622 0.59674 0.40298 CO1 5 0.514997 -0.007818 0.234171 11.00000 0.00911 0.01005 = 0.01532 -0.00358 -0.00348 -0.00020 N1A 3 1.099090 -0.078686 0.407194 11.00000 0.01018 0.02016 = 0.02186 -0.00491 -0.00443 0.00074 C2A 1 1.026658 -0.125301 0.503556 11.00000 0.01367 0.01538 = 0.02267 -0.00852 -0.00628 0.00319 C3A 1 0.878362 -0.139644 0.530060 11.00000 0.00959 0.01745 = 0.02448 -0.00878 -0.00035 0.00172 AFIX 43 H3A 2 0.829895 -0.173085 0.596433 11.00000 -1.20000 AFIX 0 C4A 1 0.806468 -0.104715 0.458844 11.00000 0.00879 0.01548 = 0.02254 -0.00538 -0.00120 0.00215 AFIX 43 H4A 2 0.708274 -0.111967 0.476721 11.00000 -1.20000 AFIX 0 C5A 1 0.880774 -0.057547 0.357994 11.00000 0.00597 0.01317 = 0.02342 -0.00767 -0.00326 0.00125 C6A 1 1.026102 -0.046915 0.336892 11.00000 0.01098 0.02103 = 0.01780 -0.00714 -0.00254 0.00120 AFIX 43 H6A 2 1.076519 -0.016014 0.270249 11.00000 -1.20000 AFIX 0 C7A 1 0.806041 -0.018398 0.277522 11.00000 0.01181 0.01197 = 0.02099 -0.00841 -0.00227 0.00073 O71A 4 0.673621 -0.008789 0.306461 11.00000 0.00925 0.02295 = 0.01989 -0.00969 -0.00364 0.00408 O72A 4 0.876661 0.001179 0.184796 11.00000 0.01035 0.02257 = 0.01964 -0.00517 -0.00182 -0.00331 N8A 3 1.101080 -0.158051 0.572568 11.00000 0.00892 0.02575 = 0.02742 -0.00160 -0.00564 0.00009 AFIX 93 H8A1 2 1.191590 -0.148979 0.554616 11.00000 -1.20000 H8A2 2 1.058177 -0.188072 0.634666 11.00000 -1.20000 AFIX 0 PART 1 N1B1 3 0.036268 -0.510247 0.329967 21.00000 0.05473 C2B1 1 0.025200 -0.418271 0.267331 21.00000 0.06529 C3B1 1 0.021596 -0.405788 0.167416 21.00000 0.04760 AFIX 43 H3B1 2 0.018899 -0.342859 0.123873 21.00000 -1.20000 AFIX 0 C4B1 1 0.022079 -0.486882 0.134532 21.00000 0.04130 AFIX 43 H4B1 2 0.019261 -0.476781 0.067695 21.00000 -1.20000 AFIX 0 C5B1 1 0.026580 -0.586187 0.194860 21.00000 0.03885 C6B1 1 0.036908 -0.587218 0.289657 21.00000 0.05041 AFIX 43 H6B1 2 0.045601 -0.649411 0.332635 21.00000 -1.20000 AFIX 0 N8B1 3 0.018048 -0.339113 0.302795 21.00000 0.06162 AFIX 93 H8B1 2 0.020464 -0.346751 0.364370 21.00000 -1.20000 H8B2 2 0.011069 -0.280974 0.263845 21.00000 -1.20000 AFIX 0 PART 2 N1B2 3 0.018928 -0.546421 0.398224 31.00000 0.07673 C2B2 1 0.016945 -0.447224 0.349227 31.00000 0.07551 C3B2 1 0.017150 -0.410714 0.247947 31.00000 0.07597 AFIX 43 H3B2 2 0.019179 -0.343035 0.216921 31.00000 -1.20000 AFIX 0 C4B2 1 0.014238 -0.477903 0.193432 31.00000 0.08661 AFIX 43 H4B2 2 0.006320 -0.453161 0.127251 31.00000 -1.20000 AFIX 0 C5B2 1 0.022665 -0.581729 0.233221 31.00000 0.04527 C6B2 1 0.025243 -0.603320 0.334587 31.00000 0.04433 AFIX 43 H6B2 2 0.032834 -0.670331 0.365125 31.00000 -1.20000 AFIX 0 N8B2 3 0.020383 -0.390713 0.411296 31.00000 0.13811 AFIX 93 H8B3 2 0.023372 -0.418347 0.472919 31.00000 -1.20000 H8B4 2 0.019566 -0.327398 0.388865 31.00000 -1.20000 AFIX 0 PART 0 C7B 1 0.024663 -0.673933 0.175422 11.00000 0.02274 0.06110 = 0.05173 -0.00521 -0.01001 0.00417 O71B 4 -0.001513 -0.657672 0.087900 11.00000 0.03185 0.08727 = 0.06335 0.01617 -0.00805 0.00058 O72B 4 0.051269 -0.754420 0.223017 11.00000 0.04316 0.05148 = 0.04403 -0.00342 -0.00814 0.00213 N1C 3 0.518719 0.151314 0.191317 11.00000 0.01546 0.01162 = 0.02088 -0.00545 -0.00326 0.00066 C2C 1 0.401853 0.204759 0.199873 11.00000 0.01522 0.01513 = 0.02251 -0.00545 -0.00226 -0.00030 AFIX 43 H2C 2 0.314576 0.171603 0.221058 11.00000 -1.20000 AFIX 0 C3C 1 0.402892 0.306387 0.179122 11.00000 0.01354 0.01616 = 0.02793 -0.00780 -0.00348 0.00151 AFIX 43 H3C 2 0.317859 0.339535 0.186614 11.00000 -1.20000 AFIX 0 C4C 1 0.530803 0.359182 0.147067 11.00000 0.01911 0.01548 = 0.01833 -0.00577 -0.00429 -0.00380 C5C 1 0.653744 0.303010 0.136994 11.00000 0.01582 0.01457 = 0.03175 -0.00650 -0.00264 -0.00452 AFIX 43 H5C 2 0.742575 0.334208 0.114838 11.00000 -1.20000 AFIX 0 C6C 1 0.642845 0.202030 0.159850 11.00000 0.01501 0.01305 = 0.03034 -0.00426 -0.00428 -0.00186 AFIX 43 H6C 2 0.726016 0.166728 0.153187 11.00000 -1.20000 AFIX 0 C7C 1 0.539803 0.468111 0.123320 11.00000 0.02211 0.01303 = 0.01602 -0.00558 -0.00404 -0.00177 C8C 1 0.421175 0.525352 0.135303 11.00000 0.02080 0.01569 = 0.02647 -0.00492 -0.00806 -0.00023 AFIX 43 H8C 2 0.331164 0.495694 0.159731 11.00000 -1.20000 AFIX 0 C9C 1 0.436769 0.628214 0.110567 11.00000 0.01899 0.01882 = 0.02780 -0.00772 -0.00860 0.00140 AFIX 43 H9C 2 0.355441 0.665251 0.119459 11.00000 -1.20000 AFIX 0 N10C 3 0.561599 0.675316 0.075146 11.00000 0.02521 0.01876 = 0.02424 -0.00634 -0.00728 0.00062 C11C 1 0.675292 0.620031 0.062429 11.00000 0.02687 0.02043 = 0.05594 -0.01005 -0.00021 -0.00323 AFIX 43 H11C 2 0.763613 0.652175 0.036197 11.00000 -1.20000 AFIX 0 C12C 1 0.671845 0.518754 0.085237 11.00000 0.02204 0.01485 = 0.05918 -0.01143 -0.00135 -0.00101 AFIX 43 H12C 2 0.755554 0.484260 0.075628 11.00000 -1.20000 AFIX 0 N1D 3 0.512977 -0.169027 0.279397 11.00000 0.01459 0.01649 = 0.01913 -0.00684 -0.00524 -0.00022 C2D 1 0.392204 -0.223339 0.322593 11.00000 0.01343 0.01658 = 0.02908 -0.00444 -0.00486 0.00301 AFIX 43 H2D 2 0.307201 -0.190307 0.332312 11.00000 -1.20000 AFIX 0 C3D 1 0.386523 -0.324936 0.353373 11.00000 0.01408 0.01654 = 0.03022 -0.00305 -0.00275 -0.00339 AFIX 43 H3D 2 0.299312 -0.358468 0.381904 11.00000 -1.20000 AFIX 0 C4D 1 0.510935 -0.377600 0.341908 11.00000 0.01742 0.01154 = 0.01437 -0.00465 -0.00296 -0.00053 C5D 1 0.636288 -0.321374 0.298833 11.00000 0.01627 0.01584 = 0.03469 -0.00810 -0.00706 0.00346 AFIX 43 H5D 2 0.722912 -0.352503 0.289871 11.00000 -1.20000 AFIX 0 C6D 1 0.632722 -0.219785 0.269383 11.00000 0.01198 0.01726 = 0.03051 -0.00511 -0.00506 -0.00135 AFIX 43 H6D 2 0.718478 -0.184400 0.240888 11.00000 -1.20000 AFIX 0 C7D 1 0.509536 -0.486902 0.369741 11.00000 0.02098 0.01633 = 0.01652 -0.00491 -0.00869 0.00108 C8D 1 0.384389 -0.543437 0.404049 11.00000 0.02467 0.01340 = 0.03710 -0.00370 -0.00739 -0.00116 AFIX 43 H8D 2 0.297447 -0.512694 0.412457 11.00000 -1.20000 AFIX 0 C9D 1 0.388972 -0.645115 0.425648 11.00000 0.02938 0.01619 = 0.04323 -0.00586 -0.01165 -0.00319 AFIX 43 H9D 2 0.303482 -0.680708 0.448545 11.00000 -1.20000 AFIX 0 N10D 3 0.508940 -0.695288 0.415580 11.00000 0.03135 0.01742 = 0.02608 -0.00499 -0.01349 0.00172 C11D 1 0.627519 -0.642245 0.383566 11.00000 0.02825 0.02024 = 0.04429 -0.00810 -0.00974 0.00459 AFIX 43 H11D 2 0.712527 -0.675398 0.375485 11.00000 -1.20000 AFIX 0 C12D 1 0.634163 -0.539874 0.361006 11.00000 0.02123 0.01675 = 0.04651 -0.00395 -0.00989 0.00121 AFIX 43 H12D 2 0.721515 -0.506872 0.340155 11.00000 -1.20000 AFIX 0 O1W 4 0.370255 -0.007188 0.368790 11.00000 0.00876 0.01989 = 0.01752 -0.00320 -0.00519 -0.00059 O2W 4 0.354140 -0.008616 0.166613 11.00000 0.01569 0.01430 = 0.02019 -0.00443 -0.00702 -0.00253 O3W 4 0.669774 0.001126 0.096208 11.00000 0.01851 0.01427 = 0.01762 -0.00545 -0.00407 -0.00102 O4W 4 0.305745 -0.152910 0.091996 11.00000 0.03131 0.02159 = 0.03152 -0.00628 -0.01133 0.00437 O5W 4 0.674309 -0.135818 0.000177 11.00000 0.02070 0.01053 = 0.02607 -0.00459 -0.00637 -0.00075 O6W 4 0.959629 -0.167507 -0.041951 11.00000 0.03278 0.03777 = 0.07669 -0.01080 0.00598 -0.00800 O7W 4 0.016993 -0.161439 0.136990 11.00000 0.04386 0.03893 = 0.08017 -0.02852 -0.01857 0.01066 O8W 4 0.596034 0.110067 0.446433 11.00000 0.02109 0.01110 = 0.02323 -0.00451 -0.01042 0.00152 AFIX 1 H11W 2 0.283137 -0.023760 0.380276 11.00000 -1.50000 H12W 2 0.389581 -0.036486 0.425054 11.00000 -1.50000 H21W 2 0.301239 -0.043708 0.145570 11.00000 -1.50000 H22W 2 0.343140 0.051625 0.127955 11.00000 -1.50000 H32W 2 0.743062 -0.002339 0.118871 11.00000 -1.50000 H31W 2 0.678554 -0.047259 0.070293 11.00000 -1.50000 H41W 2 0.209331 -0.142595 0.109883 11.00000 -1.50000 H42W 2 0.337602 -0.117778 0.023982 11.00000 -1.50000 H51W 2 0.633016 -0.192504 0.028365 11.00000 -1.50000 H52W 2 0.761292 -0.148468 -0.019829 11.00000 -1.50000 H61W 2 0.972653 -0.214458 -0.070519 11.00000 -1.50000 H62W 2 1.009981 -0.116518 -0.094650 11.00000 -1.50000 H71W 2 -0.008871 -0.104866 0.145333 11.00000 -1.50000 H72W 2 -0.019080 -0.162726 0.087879 11.00000 -1.50000 H81W 2 0.582700 0.177500 0.413800 11.00000 -1.50000 H82W 2 0.600600 0.060600 0.414600 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_BF21_0m in P-1 REM R1 = 0.0803 for 5096 Fo > 4sig(Fo) and 0.1672 for all 9591 data REM 473 parameters refined using 17 restraints END WGHT 0.1073 0.0000 REM Highest difference peak 1.316, deepest hole -0.742, 1-sigma level 0.121 Q1 1 0.0629 -0.4421 0.4611 11.00000 0.05 1.32 Q2 1 0.0416 -0.3812 0.5107 11.00000 0.05 1.09 Q3 1 0.0141 -0.3606 0.3519 11.00000 0.05 0.95 Q4 1 -0.0049 -0.5802 0.0919 11.00000 0.05 0.92 Q5 1 0.0428 -0.4226 0.1039 11.00000 0.05 0.90 Q6 1 0.0205 -0.4340 0.3133 11.00000 0.05 0.79 Q7 1 0.9411 -0.1627 -0.1144 11.00000 0.05 0.75 Q8 1 0.0053 -0.4253 0.2144 11.00000 0.05 0.61 Q9 1 0.0098 -0.6397 0.2620 11.00000 0.05 0.61 Q10 1 0.0230 -0.5278 0.3668 11.00000 0.05 0.58 Q11 1 -0.0201 -0.3341 0.2628 11.00000 0.05 0.56 Q12 1 0.4644 0.0571 0.1648 11.00000 0.05 0.52 Q13 1 0.0007 -0.5025 0.4452 11.00000 0.05 0.51 Q14 1 0.0236 -0.3428 0.0549 11.00000 0.05 0.51 Q15 1 0.0165 -0.4849 0.1699 11.00000 0.05 0.47 Q16 1 0.1116 -0.8006 0.1610 11.00000 0.05 0.46 Q17 1 0.6180 0.0601 0.2117 11.00000 0.05 0.45 Q18 1 0.4235 -0.0782 0.2663 11.00000 0.05 0.44 Q19 1 0.0022 -0.2409 0.1076 11.00000 0.05 0.43 Q20 1 -0.0053 -0.2648 0.3262 11.00000 0.05 0.42 Q21 1 0.5592 -0.0725 0.3033 11.00000 0.05 0.41 Q22 1 0.5921 0.4954 0.0850 11.00000 0.05 0.40 Q23 1 0.0037 -0.4880 0.1007 11.00000 0.05 0.40 Q24 1 0.0808 -0.3954 0.0333 11.00000 0.05 0.39 Q25 1 0.7325 -0.0048 0.2818 11.00000 0.05 0.37 ; _shelx_res_checksum 11929 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.51500(6) -0.00782(4) 0.23417(4) 0.01144(17) Uani 1 1 d . . . . . N1A N 1.0991(4) -0.0787(3) 0.4072(3) 0.0176(8) Uani 1 1 d . . . . . C2A C 1.0267(4) -0.1253(3) 0.5036(3) 0.0164(9) Uani 1 1 d . . . . . C3A C 0.8784(4) -0.1396(3) 0.5301(3) 0.0175(9) Uani 1 1 d . . . . . H3A H 0.8299 -0.1731 0.5964 0.021 Uiso 1 1 calc R U . . . C4A C 0.8065(4) -0.1047(3) 0.4588(3) 0.0163(9) Uani 1 1 d . . . . . H4A H 0.7083 -0.1120 0.4767 0.020 Uiso 1 1 calc R U . . . C5A C 0.8808(4) -0.0575(3) 0.3580(3) 0.0138(9) Uani 1 1 d . . . . . C6A C 1.0261(4) -0.0469(3) 0.3369(3) 0.0166(9) Uani 1 1 d . . . . . H6A H 1.0765 -0.0160 0.2702 0.020 Uiso 1 1 calc R U . . . C7A C 0.8060(4) -0.0184(3) 0.2775(3) 0.0146(9) Uani 1 1 d . . . . . O71A O 0.6736(3) -0.0088(2) 0.3065(2) 0.0168(7) Uani 1 1 d . . . . . O72A O 0.8767(3) 0.0012(2) 0.1848(2) 0.0180(7) Uani 1 1 d . . . . . N8A N 1.1011(4) -0.1581(3) 0.5726(3) 0.0218(9) Uani 1 1 d . . . . . H8A1 H 1.1916 -0.1490 0.5546 0.026 Uiso 1 1 calc R U . . . H8A2 H 1.0582 -0.1881 0.6347 0.026 Uiso 1 1 calc R U . . . N1B1 N 0.0363(10) -0.5102(6) 0.3300(8) 0.055(3) Uiso 0.597(9) 1 d D . P A 1 C2B1 C 0.025(2) -0.4183(8) 0.2673(9) 0.065(6) Uiso 0.597(9) 1 d D . P A 1 C3B1 C 0.0216(11) -0.4058(7) 0.1674(8) 0.048(3) Uiso 0.597(9) 1 d D . P A 1 H3B1 H 0.0189 -0.3429 0.1239 0.057 Uiso 0.597(9) 1 calc R U P A 1 C4B1 C 0.0221(11) -0.4869(6) 0.1345(8) 0.041(3) Uiso 0.597(9) 1 d D . P A 1 H4B1 H 0.0193 -0.4768 0.0677 0.050 Uiso 0.597(9) 1 calc R U P A 1 C5B1 C 0.0266(11) -0.5862(7) 0.1949(8) 0.039(3) Uiso 0.597(9) 1 d D . P A 1 C6B1 C 0.0369(13) -0.5872(8) 0.2897(10) 0.050(3) Uiso 0.597(9) 1 d D . P A 1 H6B1 H 0.0456 -0.6494 0.3326 0.060 Uiso 0.597(9) 1 calc R U P A 1 N8B1 N 0.0180(10) -0.3391(7) 0.3028(8) 0.062(3) Uiso 0.597(9) 1 d D . P A 1 H8B1 H 0.0205 -0.3468 0.3644 0.074 Uiso 0.597(9) 1 calc R U P A 1 H8B2 H 0.0111 -0.2810 0.2638 0.074 Uiso 0.597(9) 1 calc R U P A 1 N1B2 N 0.0189(18) -0.5464(9) 0.3982(12) 0.077(5) Uiso 0.403(9) 1 d D . P A 2 C2B2 C 0.017(2) -0.4472(10) 0.3492(13) 0.076(6) Uiso 0.403(9) 1 d D . P A 2 C3B2 C 0.017(4) -0.4107(15) 0.2479(14) 0.076(10) Uiso 0.403(9) 1 d D . P A 2 H3B2 H 0.0192 -0.3430 0.2169 0.091 Uiso 0.403(9) 1 calc R U P A 2 C4B2 C 0.014(2) -0.4779(11) 0.1934(17) 0.087(7) Uiso 0.403(9) 1 d D . P A 2 H4B2 H 0.0063 -0.4532 0.1273 0.104 Uiso 0.403(9) 1 calc R U P A 2 C5B2 C 0.0227(19) -0.5817(11) 0.2332(12) 0.045(4) Uiso 0.403(9) 1 d D . P A 2 C6B2 C 0.0252(18) -0.6033(11) 0.3346(12) 0.044(4) Uiso 0.403(9) 1 d D . P A 2 H6B2 H 0.0328 -0.6703 0.3651 0.053 Uiso 0.403(9) 1 calc R U P A 2 N8B2 N 0.020(2) -0.3907(12) 0.4113(15) 0.138(10) Uiso 0.403(9) 1 d D . P A 2 H8B3 H 0.0234 -0.4183 0.4729 0.166 Uiso 0.403(9) 1 calc R U P A 2 H8B4 H 0.0196 -0.3274 0.3889 0.166 Uiso 0.403(9) 1 calc R U P A 2 C7B C 0.0247(6) -0.6739(5) 0.1754(5) 0.0477(16) Uani 1 1 d . . . . . O71B O -0.0015(4) -0.6577(4) 0.0879(4) 0.0701(15) Uani 1 1 d . . . . . O72B O 0.0513(4) -0.7544(3) 0.2230(3) 0.0493(11) Uani 1 1 d . . . . . N1C N 0.5187(4) 0.1513(3) 0.1913(3) 0.0162(8) Uani 1 1 d . . . . . C2C C 0.4019(5) 0.2048(3) 0.1999(3) 0.0182(9) Uani 1 1 d . . . . . H2C H 0.3146 0.1716 0.2211 0.022 Uiso 1 1 calc R U . . . C3C C 0.4029(5) 0.3064(3) 0.1791(3) 0.0194(10) Uani 1 1 d . . . . . H3C H 0.3179 0.3395 0.1866 0.023 Uiso 1 1 calc R U . . . C4C C 0.5308(5) 0.3592(3) 0.1471(3) 0.0174(9) Uani 1 1 d . . . . . C5C C 0.6537(5) 0.3030(3) 0.1370(3) 0.0213(10) Uani 1 1 d . . . . . H5C H 0.7426 0.3342 0.1148 0.026 Uiso 1 1 calc R U . . . C6C C 0.6428(5) 0.2020(3) 0.1598(3) 0.0202(10) Uani 1 1 d . . . . . H6C H 0.7260 0.1667 0.1532 0.024 Uiso 1 1 calc R U . . . C7C C 0.5398(5) 0.4681(3) 0.1233(3) 0.0169(9) Uani 1 1 d . . . . . C8C C 0.4212(5) 0.5254(3) 0.1353(3) 0.0209(10) Uani 1 1 d . . . . . H8C H 0.3312 0.4957 0.1597 0.025 Uiso 1 1 calc R U . . . C9C C 0.4368(5) 0.6282(3) 0.1106(3) 0.0212(10) Uani 1 1 d . . . . . H9C H 0.3554 0.6653 0.1195 0.025 Uiso 1 1 calc R U . . . N10C N 0.5616(4) 0.6753(3) 0.0751(3) 0.0226(9) Uani 1 1 d . . . . . C11C C 0.6753(6) 0.6200(4) 0.0624(4) 0.0367(13) Uani 1 1 d . . . . . H11C H 0.7636 0.6522 0.0362 0.044 Uiso 1 1 calc R U . . . C12C C 0.6718(5) 0.5188(3) 0.0852(4) 0.0338(13) Uani 1 1 d . . . . . H12C H 0.7556 0.4843 0.0756 0.041 Uiso 1 1 calc R U . . . N1D N 0.5130(4) -0.1690(3) 0.2794(3) 0.0162(8) Uani 1 1 d . . . . . C2D C 0.3922(5) -0.2233(3) 0.3226(3) 0.0204(10) Uani 1 1 d . . . . . H2D H 0.3072 -0.1903 0.3323 0.025 Uiso 1 1 calc R U . . . C3D C 0.3865(5) -0.3249(3) 0.3534(3) 0.0216(10) Uani 1 1 d . . . . . H3D H 0.2993 -0.3585 0.3819 0.026 Uiso 1 1 calc R U . . . C4D C 0.5109(4) -0.3776(3) 0.3419(3) 0.0145(9) Uani 1 1 d . . . . . C5D C 0.6363(5) -0.3214(3) 0.2988(4) 0.0222(10) Uani 1 1 d . . . . . H5D H 0.7229 -0.3525 0.2899 0.027 Uiso 1 1 calc R U . . . C6D C 0.6327(5) -0.2198(3) 0.2694(3) 0.0204(10) Uani 1 1 d . . . . . H6D H 0.7185 -0.1844 0.2409 0.024 Uiso 1 1 calc R U . . . C7D C 0.5095(5) -0.4869(3) 0.3697(3) 0.0172(9) Uani 1 1 d . . . . . C8D C 0.3844(5) -0.5434(3) 0.4040(4) 0.0260(11) Uani 1 1 d . . . . . H8D H 0.2974 -0.5127 0.4125 0.031 Uiso 1 1 calc R U . . . C9D C 0.3890(6) -0.6451(3) 0.4256(4) 0.0296(12) Uani 1 1 d . . . . . H9D H 0.3035 -0.6807 0.4485 0.036 Uiso 1 1 calc R U . . . N10D N 0.5089(4) -0.6953(3) 0.4156(3) 0.0241(9) Uani 1 1 d . . . . . C11D C 0.6275(6) -0.6422(4) 0.3836(4) 0.0313(12) Uani 1 1 d . . . . . H11D H 0.7125 -0.6754 0.3755 0.038 Uiso 1 1 calc R U . . . C12D C 0.6342(5) -0.5399(3) 0.3610(4) 0.0292(12) Uani 1 1 d . . . . . H12D H 0.7215 -0.5069 0.3402 0.035 Uiso 1 1 calc R U . . . O1W O 0.3703(3) -0.0072(2) 0.3688(2) 0.0155(6) Uani 1 1 d . . . . . O2W O 0.3541(3) -0.0086(2) 0.1666(2) 0.0163(6) Uani 1 1 d . . . . . O3W O 0.6698(3) 0.0011(2) 0.0962(2) 0.0167(6) Uani 1 1 d . . . . . O4W O 0.3057(4) -0.1529(2) 0.0920(2) 0.0280(8) Uani 1 1 d . . . . . O5W O 0.6743(3) -0.1358(2) 0.0002(2) 0.0192(7) Uani 1 1 d . . . . . O6W O 0.9596(4) -0.1675(3) -0.0420(3) 0.0542(12) Uani 1 1 d . . . . . O7W O 0.0170(4) -0.1614(3) 0.1370(3) 0.0518(11) Uani 1 1 d . . . . . O8W O 0.5960(3) 0.1101(2) 0.4464(2) 0.0177(7) Uani 1 1 d . . . . . H11W H 0.2831 -0.0238 0.3803 0.027 Uiso 1 1 d . U . . . H12W H 0.3896 -0.0365 0.4251 0.027 Uiso 1 1 d . U . . . H21W H 0.3012 -0.0437 0.1456 0.027 Uiso 1 1 d . U . . . H22W H 0.3431 0.0516 0.1280 0.027 Uiso 1 1 d . U . . . H32W H 0.7431 -0.0023 0.1189 0.027 Uiso 1 1 d . U . . . H31W H 0.6786 -0.0473 0.0703 0.027 Uiso 1 1 d . U . . . H41W H 0.2093 -0.1426 0.1099 0.027 Uiso 1 1 d . U . . . H42W H 0.3376 -0.1178 0.0240 0.027 Uiso 1 1 d . U . . . H51W H 0.6330 -0.1925 0.0284 0.027 Uiso 1 1 d . U . . . H52W H 0.7613 -0.1485 -0.0198 0.027 Uiso 1 1 d . U . . . H61W H 0.9727 -0.2145 -0.0705 0.027 Uiso 1 1 d . U . . . H62W H 1.0100 -0.1165 -0.0947 0.027 Uiso 1 1 d . U . . . H71W H -0.0089 -0.1049 0.1453 0.027 Uiso 1 1 d . U . . . H72W H -0.0191 -0.1627 0.0879 0.027 Uiso 1 1 d . U . . . H81W H 0.5827 0.1775 0.4138 0.027 Uiso 1 1 d . U . . . H82W H 0.6006 0.0606 0.4146 0.027 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 0.0091(3) 0.0100(3) 0.0153(3) -0.0036(2) -0.0035(2) -0.0002(2) N1A 0.0102(17) 0.020(2) 0.022(2) -0.0049(16) -0.0044(15) 0.0007(15) C2A 0.014(2) 0.015(2) 0.023(2) -0.0085(18) -0.0063(18) 0.0032(17) C3A 0.010(2) 0.017(2) 0.024(2) -0.0088(19) -0.0003(18) 0.0017(17) C4A 0.009(2) 0.015(2) 0.023(2) -0.0054(18) -0.0012(17) 0.0021(16) C5A 0.0060(19) 0.013(2) 0.023(2) -0.0077(18) -0.0033(17) 0.0013(16) C6A 0.011(2) 0.021(2) 0.018(2) -0.0071(18) -0.0025(17) 0.0012(17) C7A 0.012(2) 0.012(2) 0.021(2) -0.0084(17) -0.0023(18) 0.0007(16) O71A 0.0092(15) 0.0229(17) 0.0199(16) -0.0097(13) -0.0036(12) 0.0041(12) O72A 0.0103(15) 0.0226(17) 0.0196(16) -0.0052(13) -0.0018(13) -0.0033(12) N8A 0.0089(18) 0.026(2) 0.027(2) -0.0016(17) -0.0056(16) 0.0001(15) C7B 0.023(3) 0.061(4) 0.052(4) -0.005(3) -0.010(3) 0.004(3) O71B 0.032(2) 0.087(4) 0.063(3) 0.016(3) -0.008(2) 0.001(2) O72B 0.043(2) 0.051(3) 0.044(2) -0.003(2) -0.008(2) 0.002(2) N1C 0.0155(19) 0.0116(18) 0.0209(19) -0.0055(15) -0.0033(15) 0.0007(15) C2C 0.015(2) 0.015(2) 0.023(2) -0.0055(19) -0.0023(19) -0.0003(18) C3C 0.014(2) 0.016(2) 0.028(3) -0.0078(19) -0.0035(19) 0.0015(18) C4C 0.019(2) 0.015(2) 0.018(2) -0.0058(18) -0.0043(18) -0.0038(18) C5C 0.016(2) 0.015(2) 0.032(3) -0.007(2) -0.003(2) -0.0045(18) C6C 0.015(2) 0.013(2) 0.030(3) -0.0043(19) -0.0043(19) -0.0019(18) C7C 0.022(2) 0.013(2) 0.016(2) -0.0056(18) -0.0040(18) -0.0018(18) C8C 0.021(2) 0.016(2) 0.026(3) -0.0049(19) -0.008(2) -0.0002(19) C9C 0.019(2) 0.019(2) 0.028(3) -0.008(2) -0.009(2) 0.0014(19) N10C 0.025(2) 0.019(2) 0.024(2) -0.0063(17) -0.0073(17) 0.0006(17) C11C 0.027(3) 0.020(3) 0.056(4) -0.010(3) 0.000(3) -0.003(2) C12C 0.022(3) 0.015(2) 0.059(4) -0.011(2) -0.001(2) -0.001(2) N1D 0.0146(19) 0.0165(19) 0.0191(19) -0.0068(16) -0.0052(15) -0.0002(15) C2D 0.013(2) 0.017(2) 0.029(3) -0.004(2) -0.0049(19) 0.0030(18) C3D 0.014(2) 0.017(2) 0.030(3) -0.003(2) -0.003(2) -0.0034(18) C4D 0.017(2) 0.012(2) 0.014(2) -0.0046(17) -0.0030(17) -0.0005(17) C5D 0.016(2) 0.016(2) 0.035(3) -0.008(2) -0.007(2) 0.0035(18) C6D 0.012(2) 0.017(2) 0.031(3) -0.005(2) -0.0051(19) -0.0014(18) C7D 0.021(2) 0.016(2) 0.017(2) -0.0049(18) -0.0087(18) 0.0011(18) C8D 0.025(3) 0.013(2) 0.037(3) -0.004(2) -0.007(2) -0.0012(19) C9D 0.029(3) 0.016(2) 0.043(3) -0.006(2) -0.012(2) -0.003(2) N10D 0.031(2) 0.017(2) 0.026(2) -0.0050(17) -0.0135(18) 0.0017(17) C11D 0.028(3) 0.020(3) 0.044(3) -0.008(2) -0.010(2) 0.005(2) C12D 0.021(3) 0.017(2) 0.047(3) -0.004(2) -0.010(2) 0.001(2) O1W 0.0088(14) 0.0199(16) 0.0175(15) -0.0032(13) -0.0052(12) -0.0006(12) O2W 0.0157(15) 0.0143(15) 0.0202(16) -0.0044(13) -0.0070(13) -0.0025(12) O3W 0.0185(16) 0.0143(15) 0.0176(16) -0.0055(12) -0.0041(13) -0.0010(12) O4W 0.0313(19) 0.0216(18) 0.0315(19) -0.0063(15) -0.0113(15) 0.0044(15) O5W 0.0207(16) 0.0105(15) 0.0261(17) -0.0046(13) -0.0064(13) -0.0007(12) O6W 0.033(2) 0.038(2) 0.077(3) -0.011(2) 0.006(2) -0.0080(19) O7W 0.044(3) 0.039(2) 0.080(3) -0.029(2) -0.019(2) 0.011(2) O8W 0.0211(16) 0.0111(15) 0.0232(17) -0.0045(13) -0.0104(13) 0.0015(12) 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 O1W Co1 O2W 90.98(11) O1W Co1 O71A 87.55(11) O2W Co1 O71A 178.38(12) O1W Co1 O3W 175.84(12) O2W Co1 O3W 91.23(11) O71A Co1 O3W 90.28(11) O1W Co1 N1C 88.32(13) O2W Co1 N1C 90.81(13) O71A Co1 N1C 89.81(13) O3W Co1 N1C 88.12(13) O1W Co1 N1D 91.37(13) O2W Co1 N1D 90.05(12) O71A Co1 N1D 89.32(13) O3W Co1 N1D 92.15(12) N1C Co1 N1D 179.09(14) C6A N1A C2A 118.2(4) N8A C2A N1A 117.6(4) N8A C2A C3A 121.5(4) N1A C2A C3A 120.8(4) C4A C3A C2A 120.0(4) C4A C3A H3A 120.0 C2A C3A H3A 120.0 C3A C4A C5A 119.7(4) C3A C4A H4A 120.1 C5A C4A H4A 120.1 C6A C5A C4A 117.3(4) C6A C5A C7A 121.2(4) C4A C5A C7A 121.4(4) N1A C6A C5A 123.8(4) N1A C6A H6A 118.1 C5A C6A H6A 118.1 O71A C7A O72A 123.9(4) O71A C7A C5A 117.1(4) O72A C7A C5A 119.0(4) C7A O71A Co1 131.2(3) C2A N8A H8A1 120.0 C2A N8A H8A2 120.0 H8A1 N8A H8A2 120.0 C2B1 N1B1 C6B1 115.9(9) N8B1 C2B1 N1B1 119.4(10) N8B1 C2B1 C3B1 120.0(9) N1B1 C2B1 C3B1 120.6(9) C4B1 C3B1 C2B1 119.1(10) C4B1 C3B1 H3B1 120.5 C2B1 C3B1 H3B1 120.5 C3B1 C4B1 C5B1 124.9(10) C3B1 C4B1 H4B1 117.6 C5B1 C4B1 H4B1 117.6 C7B C5B1 C6B1 117.7(8) C7B C5B1 C4B1 132.5(9) C6B1 C5B1 C4B1 109.8(10) N1B1 C6B1 C5B1 129.6(11) N1B1 C6B1 H6B1 115.2 C5B1 C6B1 H6B1 115.2 C2B1 N8B1 H8B1 120.0 C2B1 N8B1 H8B2 120.0 H8B1 N8B1 H8B2 120.0 C6B2 N1B2 C2B2 112.0(14) N8B2 C2B2 N1B2 111.7(9) N8B2 C2B2 C3B2 124.9(11) N1B2 C2B2 C3B2 123.3(14) C2B2 C3B2 C4B2 118.5(18) C2B2 C3B2 H3B2 120.8 C4B2 C3B2 H3B2 120.8 C3B2 C4B2 C5B2 124(2) C3B2 C4B2 H4B2 118.1 C5B2 C4B2 H4B2 118.1 C6B2 C5B2 C4B2 108.8(16) C6B2 C5B2 C7B 121.7(11) C4B2 C5B2 C7B 129.5(13) N1B2 C6B2 C5B2 133.3(16) N1B2 C6B2 H6B2 113.4 C5B2 C6B2 H6B2 113.4 C2B2 N8B2 H8B3 120.0 C2B2 N8B2 H8B4 120.0 H8B3 N8B2 H8B4 120.0 O72B C7B O71B 122.5(7) O72B C7B C5B1 129.4(7) O71B C7B C5B1 108.0(7) O72B C7B C5B2 114.8(7) O71B C7B C5B2 122.7(7) C2C N1C C6C 116.2(4) C2C N1C Co1 123.4(3) C6C N1C Co1 120.2(3) N1C C2C C3C 123.9(4) N1C C2C H2C 118.0 C3C C2C H2C 118.0 C2C C3C C4C 120.1(4) C2C C3C H3C 119.9 C4C C3C H3C 119.9 C3C C4C C5C 115.9(4) C3C C4C C7C 123.0(4) C5C C4C C7C 121.1(4) C6C C5C C4C 120.1(4) C6C C5C H5C 120.0 C4C C5C H5C 120.0 N1C C6C C5C 123.7(4) N1C C6C H6C 118.1 C5C C6C H6C 118.1 C8C C7C C12C 116.5(4) C8C C7C C4C 122.6(4) C12C C7C C4C 120.9(4) C7C C8C C9C 119.9(4) C7C C8C H8C 120.1 C9C C8C H8C 120.1 N10C C9C C8C 123.3(4) N10C C9C H9C 118.4 C8C C9C H9C 118.4 C9C N10C C11C 116.6(4) N10C C11C C12C 124.7(5) N10C C11C H11C 117.6 C12C C11C H11C 117.6 C11C C12C C7C 119.0(5) C11C C12C H12C 120.5 C7C C12C H12C 120.5 C6D N1D C2D 115.8(4) C6D N1D Co1 121.9(3) C2D N1D Co1 122.2(3) N1D C2D C3D 124.0(4) N1D C2D H2D 118.0 C3D C2D H2D 118.0 C2D C3D C4D 120.1(4) C2D C3D H3D 119.9 C4D C3D H3D 119.9 C5D C4D C3D 116.0(4) C5D C4D C7D 122.1(4) C3D C4D C7D 121.9(4) C6D C5D C4D 120.3(4) C6D C5D H5D 119.9 C4D C5D H5D 119.9 N1D C6D C5D 123.8(4) N1D C6D H6D 118.1 C5D C6D H6D 118.1 C8D C7D C12D 115.6(4) C8D C7D C4D 122.5(4) C12D C7D C4D 122.0(4) C9D C8D C7D 120.2(5) C9D C8D H8D 119.9 C7D C8D H8D 119.9 N10D C9D C8D 123.9(5) N10D C9D H9D 118.1 C8D C9D H9D 118.1 C11D N10D C9D 116.2(4) N10D C11D C12D 124.3(5) N10D C11D H11D 117.8 C12D C11D H11D 117.8 C11D C12D C7D 119.8(4) C11D C12D H12D 120.1 C7D C12D H12D 120.1 Co1 O1W H11W 120.8 Co1 O1W H12W 119.2 H11W O1W H12W 103.4 Co1 O2W H21W 147.5 Co1 O2W H22W 110.7 H21W O2W H22W 99.4 Co1 O3W H32W 97.5 Co1 O3W H31W 119.6 H32W O3W H31W 103.8 H41W O4W H42W 105.3 H51W O5W H52W 104.3 H61W O6W H62W 100.5 H71W O7W H72W 101.6 H81W O8W H82W 122.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 O1W 2.055(3) Co1 O2W 2.063(3) Co1 O71A 2.086(3) Co1 O3W 2.107(3) Co1 N1C 2.155(3) Co1 N1D 2.183(4) N1A C6A 1.347(5) N1A C2A 1.349(5) C2A N8A 1.344(5) C2A C3A 1.410(6) C3A C4A 1.355(6) C3A H3A 0.9300 C4A C5A 1.403(6) C4A H4A 0.9300 C5A C6A 1.381(6) C5A C7A 1.486(6) C6A H6A 0.9300 C7A O71A 1.264(5) C7A O72A 1.270(5) N8A H8A1 0.8600 N8A H8A2 0.8600 N1B1 C2B1 1.366(9) N1B1 C6B1 1.371(8) C2B1 N8B1 1.348(9) C2B1 C3B1 1.394(9) C3B1 C4B1 1.359(8) C3B1 H3B1 0.9300 C4B1 C5B1 1.425(8) C4B1 H4B1 0.9300 C5B1 C7B 1.351(11) C5B1 C6B1 1.379(9) C6B1 H6B1 0.9300 N8B1 H8B1 0.8600 N8B1 H8B2 0.8600 N1B2 C6B2 1.365(9) N1B2 C2B2 1.376(9) C2B2 N8B2 1.362(9) C2B2 C3B2 1.385(9) C3B2 C4B2 1.398(10) C3B2 H3B2 0.9300 C4B2 C5B2 1.420(10) C4B2 H4B2 0.9300 C5B2 C6B2 1.395(10) C5B2 C7B 1.731(18) C6B2 H6B2 0.9300 N8B2 H8B3 0.8600 N8B2 H8B4 0.8600 C7B O72B 1.201(7) C7B O71B 1.296(8) N1C C2C 1.336(5) N1C C6C 1.345(5) C2C C3C 1.382(6) C2C H2C 0.9300 C3C C4C 1.390(6) C3C H3C 0.9300 C4C C5C 1.405(6) C4C C7C 1.481(6) C5C C6C 1.374(6) C5C H5C 0.9300 C6C H6C 0.9300 C7C C8C 1.381(6) C7C C12C 1.406(6) C8C C9C 1.401(6) C8C H8C 0.9300 C9C N10C 1.325(6) C9C H9C 0.9300 N10C C11C 1.329(6) C11C C12C 1.375(7) C11C H11C 0.9300 C12C H12C 0.9300 N1D C6D 1.339(5) N1D C2D 1.342(5) C2D C3D 1.376(6) C2D H2D 0.9300 C3D C4D 1.391(6) C3D H3D 0.9300 C4D C5D 1.391(6) C4D C7D 1.481(6) C5D C6D 1.377(6) C5D H5D 0.9300 C6D H6D 0.9300 C7D C8D 1.392(6) C7D C12D 1.394(6) C8D C9D 1.382(6) C8D H8D 0.9300 C9D N10D 1.336(6) C9D H9D 0.9300 N10D C11D 1.316(6) C11D C12D 1.391(7) C11D H11D 0.9300 C12D H12D 0.9300 O1W H11W 0.8576 O1W H12W 0.8563 O2W H21W 0.8978 O2W H22W 0.8900 O3W H32W 0.8589 O3W H31W 0.8580 O4W H41W 0.9250 O4W H42W 0.9259 O5W H51W 0.8537 O5W H52W 0.8494 O6W H61W 0.8622 O6W H62W 0.9225 O7W H71W 0.8580 O7W H72W 0.8717 O8W H81W 0.9520 O8W H82W 0.9319 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 H11W N1A 0.86 1.90 2.753(4) 172.0 1_455 O1W H12W O8W 0.86 1.87 2.715(4) 171.0 2_656 O2W H21W O4W 0.90 1.91 2.678(4) 143.0 . O2W H22W O5W 0.89 1.92 2.719(4) 149.1 2_655 O3W H31W O5W 0.86 1.82 2.671(4) 168.5 . O3W H32W O72A 0.86 1.82 2.668(4) 168.9 . O4W H41W O7W 0.93 1.84 2.729(5) 161.1 . O4W H42W O3W 0.93 2.02 2.870(4) 151.8 2_655 O5W H51W N10C 0.85 1.90 2.744(5) 171.3 1_545 O5W H52W O6W 0.85 1.90 2.738(5) 168.1 . O6W H61W O71B 0.86 1.89 2.721(7) 160.5 2_645 O6W H62W O72A 0.92 1.94 2.848(5) 169.0 2_755 O7W H71W O72A 0.86 1.95 2.776(5) 162.2 1_455 O7W H72W O6W 0.87 1.94 2.785(7) 162.9 1_455 O8W H81W N10D 0.95 1.91 2.785(5) 152.1 1_565 O8W H82W O71A 0.93 2.01 2.894(4) 156.8 .