#------------------------------------------------------------------------------ #$Date: 2021-07-31 12:02:33 +0300 (Sat, 31 Jul 2021) $ #$Revision: 267862 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564297.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_1564297 loop_ _publ_author_name 'Soliman, Saied M.' 'Elsilk, Sobhy E.' 'El-Faham, Ayman' _publ_section_title ; Syntheses, structure, Hirshfeld analysis and antimicrobial activity of four new Co(II) complexes with s-triazine-based pincer ligand ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119753 _journal_paper_doi 10.1016/j.ica.2020.119753 _journal_volume 510 _journal_year 2020 _chemical_formula_sum 'C14 H25 Co N9 O11' _chemical_formula_weight 554.36 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 71.562(16) _cell_angle_beta 89.487(14) _cell_angle_gamma 82.684(14) _cell_formula_units_Z 2 _cell_length_a 8.913(7) _cell_length_b 10.554(9) _cell_length_c 13.726(11) _cell_measurement_reflns_used 9929 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.39 _cell_measurement_theta_min 2.84 _cell_volume 1214.2(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Mercury 3.8' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-2013 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_unetI/netI 0.0301 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 18253 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.351 _diffrn_reflns_theta_min 2.829 _exptl_absorpt_coefficient_mu 0.777 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6238 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2012)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.516 _exptl_crystal_description plate _exptl_crystal_F_000 574 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.310 _refine_diff_density_min -0.416 _refine_diff_density_rms 0.057 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 349 _refine_ls_number_reflns 4433 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0494 _refine_ls_R_factor_gt 0.0385 _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^)+(0.0282P)^2^+1.2373P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0826 _refine_ls_wR_factor_ref 0.0886 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3758 _reflns_number_total 4433 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 4.cif _cod_data_source_block SA1CoNO3EA10faintpinkT4RT_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius ; _cod_original_cell_volume 1214.3(17) _cod_database_code 1564297 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; SA1CoNO3EA10faintpinkT4RT_0m.res created by SHELXL-2014/7 TITL SA1CoNO3EA10faintpinkT4RT_0m_a.res in P-1 CELL 0.71073 8.9132 10.5540 13.7263 71.562 89.487 82.684 ZERR 2.00 0.0068 0.0091 0.0114 0.016 0.014 0.014 LATT 1 SFAC C H N O CO UNIT 28 50 18 22 2 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 20.000 ACTA L.S. 10 FMAP 2 PLAN -5 0 0.00 DFIX 0.84 0.01 O7 H1 O7 H2 DANG 1.34 0.02 H1 H2 HTAB BOND $H CONF WGHT 0.028200 1.237300 FVAR 0.33595 CO1 5 0.334626 0.701816 0.185292 11.00000 0.02783 0.02274 = 0.02934 -0.00328 0.00696 0.00112 H1 2 0.432981 0.921335 0.401151 11.00000 0.10150 H20B 2 0.155485 0.523182 0.206011 11.00000 0.06521 H20A 2 0.080308 0.627265 0.152138 11.00000 0.05345 O1 4 0.151354 0.159455 0.394607 11.00000 0.12336 0.05632 = 0.09926 0.01799 0.03000 -0.01860 O2 4 0.112066 0.369313 0.318013 11.00000 0.07728 0.04729 = 0.06745 -0.01004 0.02272 0.00053 H2 2 0.388949 1.042082 0.331122 11.00000 0.27932 O3 4 0.294525 0.250751 0.273544 11.00000 0.08488 0.08310 = 0.06878 -0.03481 0.03174 -0.01339 H3 2 0.126811 0.861230 0.064004 11.00000 0.08225 O4 4 0.652766 0.165923 0.441465 11.00000 0.05294 0.03140 = 0.03829 0.00305 0.00149 0.01218 H24B 2 0.469028 0.871480 0.245834 11.00000 0.06656 O5 4 0.856412 0.725823 0.163878 11.00000 0.07397 0.05940 = 0.05408 0.00710 -0.00040 0.00971 O6 4 0.713983 0.900890 0.069155 11.00000 0.03488 0.04251 = 0.08414 -0.00229 0.00943 0.00550 O7 4 0.446558 0.969278 0.341073 11.00000 0.09748 0.06414 = 0.05471 -0.02765 0.02288 -0.01703 N1 3 0.504699 0.640549 0.087501 11.00000 0.03404 0.02179 = 0.02631 -0.00318 0.00357 -0.00060 N2 3 0.597442 0.521790 0.138019 11.00000 0.02960 0.02526 = 0.02652 -0.00684 0.00786 0.00010 N3 3 0.638059 0.336794 0.288666 11.00000 0.03085 0.02726 = 0.02988 -0.00560 0.00421 0.00407 N5 3 0.308377 0.538396 0.408470 11.00000 0.03127 0.03022 = 0.02639 -0.01067 0.00955 -0.00516 C2 1 0.561560 0.683980 -0.004733 11.00000 0.04392 0.03155 = 0.02698 -0.00970 0.00969 -0.01162 C3 1 0.493820 0.811225 -0.083482 11.00000 0.06859 0.03937 = 0.03163 -0.00104 0.00993 -0.00204 AFIX 137 H3A 2 0.480807 0.795084 -0.147711 11.00000 -1.50000 H3B 2 0.559761 0.878869 -0.092007 11.00000 -1.50000 H3C 2 0.397280 0.841645 -0.061428 11.00000 -1.50000 AFIX 0 C4 1 0.689327 0.595466 -0.013773 11.00000 0.04510 0.04326 = 0.02766 -0.01365 0.01691 -0.00643 AFIX 43 H4 2 0.747471 0.605218 -0.071655 11.00000 -1.20000 AFIX 0 C5 1 0.712788 0.494189 0.075939 11.00000 0.03174 0.03759 = 0.03557 -0.01823 0.01157 -0.00458 C6 1 0.563755 0.455016 0.238393 11.00000 0.02459 0.02542 = 0.02687 -0.00918 0.00387 -0.00271 C7 1 0.590649 0.285867 0.383917 11.00000 0.03437 0.02823 = 0.03222 -0.00493 -0.00266 0.00031 C8 1 0.769667 0.093963 0.396600 11.00000 0.06511 0.04395 = 0.05669 -0.00325 0.00565 0.02524 AFIX 137 H8A 2 0.729923 0.084562 0.334837 11.00000 -1.50000 H8B 2 0.801410 0.006350 0.444709 11.00000 -1.50000 H8C 2 0.854663 0.143584 0.380706 11.00000 -1.50000 AFIX 0 N9 3 0.484694 0.344257 0.431933 11.00000 0.03529 0.03040 = 0.02559 -0.00372 0.00183 -0.00122 C10 1 0.419742 0.461607 0.372362 11.00000 0.02601 0.02965 = 0.02539 -0.01094 0.00528 -0.00711 N11 3 0.451992 0.522017 0.274777 11.00000 0.02731 0.02650 = 0.02339 -0.00759 0.00593 -0.00007 C12 1 0.232867 0.509628 0.499998 11.00000 0.03186 0.05049 = 0.02880 -0.01851 0.00998 -0.01457 C13 1 0.257992 0.378394 0.583350 11.00000 0.05060 0.06492 = 0.02906 -0.00657 0.01351 -0.01517 AFIX 137 H13A 2 0.238140 0.307824 0.557022 11.00000 -1.50000 H13B 2 0.191109 0.380635 0.638161 11.00000 -1.50000 H13C 2 0.360987 0.361798 0.608808 11.00000 -1.50000 AFIX 0 C14 1 0.134800 0.621494 0.491673 11.00000 0.03416 0.05930 = 0.04285 -0.02923 0.01882 -0.01225 AFIX 43 H14 2 0.068029 0.633920 0.541305 11.00000 -1.20000 AFIX 0 C15 1 0.151451 0.716493 0.394190 11.00000 0.03310 0.03895 = 0.04817 -0.02511 0.01169 -0.00515 N16 3 0.256587 0.666765 0.342990 11.00000 0.03230 0.02822 = 0.03548 -0.01112 0.00893 -0.00159 C17 1 0.068314 0.853833 0.347283 11.00000 0.04824 0.04595 = 0.07547 -0.02732 0.01720 0.00667 AFIX 137 H17A 2 0.088517 0.909996 0.387359 11.00000 -1.50000 H17B 2 -0.038341 0.848645 0.345673 11.00000 -1.50000 H17C 2 0.101070 0.891562 0.278520 11.00000 -1.50000 AFIX 0 C18 1 0.835707 0.379107 0.109408 11.00000 0.04147 0.05601 = 0.05110 -0.01577 0.01475 0.01022 AFIX 137 H18A 2 0.792993 0.296058 0.126452 11.00000 -1.50000 H18B 2 0.888750 0.383279 0.168652 11.00000 -1.50000 H18C 2 0.904867 0.383562 0.054763 11.00000 -1.50000 AFIX 0 O19 4 0.206064 0.864588 0.089070 11.00000 0.04194 0.04014 = 0.08368 0.01809 -0.00894 -0.00392 AFIX 148 H19 2 0.255048 0.921398 0.067186 11.00000 -1.50000 AFIX 0 O20 4 0.161266 0.593796 0.160227 11.00000 0.03202 0.03390 = 0.04313 -0.00762 0.00124 -0.00092 N21 3 0.185270 0.255418 0.327595 11.00000 0.04622 0.03601 = 0.03107 -0.00109 0.00766 -0.01062 N22 3 0.833673 0.822532 0.085299 11.00000 0.03231 0.04080 = 0.04707 -0.00720 -0.00016 -0.00384 O23 4 0.930750 0.842494 0.017828 11.00000 0.04168 0.08933 = 0.06539 -0.01555 0.01628 -0.00773 O24 4 0.479528 0.831118 0.205830 11.00000 0.05235 0.04995 = 0.05877 -0.03095 0.02619 -0.02256 AFIX 148 H24A 2 0.541020 0.836752 0.167525 11.00000 -1.50000 REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM SA1CoNO3EA10faintpinkT4RT_0m_a.res in P-1 REM R1 = 0.0385 for 3758 Fo > 4sig(Fo) and 0.0494 for all 4433 data REM 349 parameters refined using 3 restraints END WGHT 0.0282 1.2371 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB O7 O4_$1 HTAB O20 O2 EQIV $2 x-1, y, z HTAB O20 O5_$2 HTAB O20 O23_$2 EQIV $3 x, y+1, z HTAB O7 O1_$3 HTAB O7 O3_$3 HTAB O7 N21_$3 HTAB O19 N22_$2 HTAB O19 O23_$2 HTAB O24 O7 EQIV $4 -x+1, -y, -z+1 HTAB C8 O1_$4 HTAB C13 O5_$1 EQIV $5 -x, -y+1, -z+1 HTAB C14 O2_$5 EQIV $6 -x+1, -y+2, -z HTAB O19 O6_$6 HTAB O24 O6 REM Highest difference peak 0.310, deepest hole -0.416, 1-sigma level 0.057 Q1 1 0.9538 0.7557 0.0659 11.00000 0.05 0.31 Q2 1 0.2935 0.6962 0.2586 11.00000 0.05 0.30 Q3 1 0.1272 0.1880 0.2381 11.00000 0.05 0.29 Q4 1 0.4040 0.8379 0.1602 11.00000 0.05 0.27 Q5 1 0.2623 0.1198 0.3731 11.00000 0.05 0.26 ; _shelx_res_checksum 4450 _shelx_hkl_file ; -2 0 0 339.07 10.30 2 0 0 371.66 10.50 -3 0 0 183.58 4.40 -3 0 0 180.08 4.30 -3 0 0 184.28 4.40 3 0 0 182.68 4.40 3 0 0 186.28 4.40 -4 0 0 43.00 1.50 -4 0 0 39.30 1.30 -4 0 0 43.10 1.50 4 0 0 42.60 1.50 4 0 0 40.50 1.40 -5 0 0 120.49 3.20 -5 0 0 121.39 3.20 -5 0 0 128.39 3.50 -5 0 0 124.49 3.40 5 0 0 124.89 3.40 5 0 0 122.79 3.40 -6 0 0 123.79 3.30 -6 0 0 127.69 3.70 -6 0 0 130.69 3.70 -6 0 0 122.49 3.30 6 0 0 124.09 3.50 6 0 0 124.69 3.60 -7 0 0 0.70 0.40 -7 0 0 0.70 0.40 -7 0 0 0.30 0.80 -7 0 0 0.20 0.80 7 0 0 0.20 0.60 -8 0 0 19.50 1.80 -8 0 0 19.10 1.10 -8 0 0 18.80 1.10 -8 0 0 18.20 1.60 -9 0 0 1.20 1.30 -9 0 0 2.40 0.60 -9 0 0 1.80 1.30 -9 0 0 1.80 0.50 -10 0 0 9.70 1.70 -10 0 0 7.40 1.70 -10 1 0 4.60 1.60 -10 1 0 2.40 0.70 -10 1 0 3.80 1.50 -9 1 0 17.00 1.20 -9 1 0 13.20 1.30 -9 1 0 14.30 2.00 -8 1 0 45.90 1.80 -8 1 0 47.50 1.90 -8 1 0 49.00 2.50 -8 1 0 47.20 2.30 -7 1 0 91.69 3.00 -7 1 0 88.59 2.70 -7 1 0 86.79 3.10 -7 1 0 84.79 2.60 -6 1 0 46.40 1.90 -6 1 0 42.80 1.60 -6 1 0 44.70 2.00 -6 1 0 45.90 1.70 5 -1 0 152.28 4.20 -5 1 0 157.48 4.30 -5 1 0 162.88 4.10 -5 1 0 153.38 4.00 -4 1 0 0.30 0.50 -4 1 0 -0.10 0.30 -4 1 0 -0.20 0.30 3 -1 0 18.10 0.90 -3 1 0 20.60 0.90 -3 1 0 19.90 1.00 -3 1 0 19.60 0.80 2 -1 0 760.92 18.90 -2 1 0 716.23 18.60 1 -1 0 3.50 0.30 -1 1 0 3.30 0.30 -1 -1 0 785.32 20.30 1 1 0 783.92 20.40 -2 -1 0 224.38 5.20 -2 -1 0 224.48 5.10 2 1 0 221.48 5.20 -3 -1 0 -0.10 0.30 -3 -1 0 0.80 0.30 -3 -1 0 -0.40 0.20 3 1 0 -0.40 0.30 3 1 0 0.70 0.30 -4 -1 0 148.39 3.70 -4 -1 0 150.98 3.90 -4 -1 0 142.39 3.60 4 1 0 145.89 3.70 4 1 0 144.19 3.80 -5 -1 0 70.99 2.10 -5 -1 0 73.59 2.40 -5 -1 0 75.49 2.30 5 1 0 72.69 2.20 5 1 0 71.79 2.40 -6 -1 0 10.20 0.90 -6 -1 0 11.70 1.10 -6 -1 0 11.80 1.30 6 1 0 10.50 1.10 6 1 0 11.10 1.00 -7 -1 0 0.60 0.80 -7 -1 0 0.60 0.80 -7 -1 0 0.40 0.50 -7 -1 0 0.10 0.30 7 1 0 0.30 0.60 7 1 0 0.20 0.60 -8 -1 0 39.50 2.30 -8 -1 0 35.60 1.50 -8 -1 0 37.00 1.30 -8 -1 0 39.50 2.00 8 1 0 39.90 2.10 -9 -1 0 0.70 1.00 -9 -1 0 -0.50 1.10 -9 -1 0 -0.20 0.40 -9 -1 0 0.50 0.30 -10 -1 0 20.50 2.10 -10 -1 0 18.10 2.70 -10 2 0 5.70 1.80 -10 2 0 3.00 1.00 -10 2 0 5.00 1.60 -9 2 0 -0.30 1.30 -9 2 0 -0.20 0.90 -9 2 0 -0.50 0.80 -8 2 0 6.10 1.00 -8 2 0 5.30 1.40 -8 2 0 5.30 1.00 -8 2 0 4.70 0.90 -7 2 0 113.19 3.50 -7 2 0 114.59 3.40 -7 2 0 114.99 3.80 -6 2 0 221.98 6.00 -6 2 0 220.68 5.70 -6 2 0 220.78 5.60 -5 2 0 39.30 1.50 -5 2 0 37.80 1.60 -5 2 0 39.40 1.80 -4 2 0 258.97 6.40 -4 2 0 252.27 6.10 -4 2 0 260.57 6.40 3 -2 0 4.20 0.60 -3 2 0 5.40 0.70 -3 2 0 5.30 0.50 -3 2 0 6.30 0.80 2 -2 0 84.19 2.50 -2 2 0 86.99 2.40 -2 2 0 89.19 2.50 1 -2 0 40.80 1.10 1 -2 0 43.60 1.50 -1 2 0 42.00 1.10 -1 2 0 46.00 1.50 -1 -2 0 302.47 7.00 1 2 0 296.17 7.00 -2 -2 0 2.10 0.20 -2 -2 0 2.40 0.50 2 2 0 1.90 0.30 2 2 0 1.40 0.40 -3 -2 0 2.10 0.30 -3 -2 0 3.20 0.70 -3 -2 0 1.50 0.50 3 2 0 1.80 0.50 3 2 0 2.50 0.40 -4 -2 0 2.70 0.60 -4 -2 0 2.30 0.40 4 2 0 2.00 0.60 4 2 0 1.40 0.40 -5 -2 0 346.37 7.90 -5 -2 0 349.87 8.30 -5 -2 0 322.27 8.00 5 2 0 346.87 8.30 5 2 0 335.67 7.90 5 2 0 336.37 7.90 -6 -2 0 172.98 4.90 -6 -2 0 166.28 4.40 -6 -2 0 178.08 4.50 6 2 0 175.98 4.80 6 2 0 175.88 4.40 -7 -2 0 14.50 1.20 -7 -2 0 13.10 1.60 -7 -2 0 14.60 1.10 7 2 0 12.80 1.30 7 2 0 12.60 1.10 -8 -2 0 12.90 1.30 -8 -2 0 12.90 1.80 -8 -2 0 11.90 1.10 8 2 0 11.80 1.20 8 2 0 11.80 1.40 -9 -2 0 4.00 1.00 -9 -2 0 2.70 1.20 9 2 0 3.20 1.00 -10 -2 0 5.40 1.20 -10 -2 0 1.30 1.50 -9 3 0 2.90 1.10 -9 3 0 1.90 1.00 -9 3 0 3.50 1.70 -8 3 0 1.50 1.40 -8 3 0 0.90 0.90 -8 3 0 1.30 0.80 -7 3 0 3.70 0.80 -7 3 0 5.40 1.00 -7 3 0 4.50 1.30 -6 3 0 60.19 2.50 -6 3 0 60.49 2.10 -6 3 0 61.49 2.60 -5 3 0 57.89 2.30 -5 3 0 57.09 2.30 -5 3 0 56.39 1.80 4 -3 0 52.59 2.10 -4 3 0 56.49 2.20 -4 3 0 58.69 2.10 -4 3 0 53.79 1.60 3 -3 0 37.90 1.70 -3 3 0 40.20 1.20 -3 3 0 38.70 1.20 -3 3 0 41.00 1.70 -3 3 0 42.40 1.80 2 -3 0 531.45 12.30 -2 3 0 531.45 12.10 -2 3 0 516.05 12.30 1 -3 0 89.59 2.70 1 -3 0 83.49 2.10 -1 3 0 87.79 2.70 -1 3 0 85.39 2.10 0 -3 0 5.70 0.80 0 3 0 5.90 0.90 -1 -3 0 0.70 0.50 -1 -3 0 0.90 0.30 1 3 0 1.60 0.60 1 3 0 0.30 0.30 -2 -3 0 204.18 4.70 -2 -3 0 206.38 5.20 -2 -3 0 211.48 5.00 2 3 0 200.48 5.20 2 3 0 199.48 4.70 2 3 0 206.88 5.00 -3 -3 0 37.10 1.60 -3 -3 0 36.60 1.10 -3 -3 0 34.80 1.40 3 3 0 35.40 1.40 3 3 0 36.40 1.10 3 3 0 33.50 1.50 -4 -3 0 397.16 9.10 -4 -3 0 408.76 9.60 -4 -3 0 399.26 9.50 4 3 0 396.36 9.10 4 3 0 399.16 9.50 4 3 0 396.86 9.40 -5 -3 0 5.20 1.00 -5 -3 0 4.40 0.90 -5 -3 0 5.00 0.60 5 3 0 4.70 0.80 5 3 0 4.20 0.60 5 3 0 5.70 0.70 -6 -3 0 51.29 2.00 -6 -3 0 51.79 2.20 -6 -3 0 53.29 1.80 6 3 0 51.89 1.80 6 3 0 52.79 2.10 6 3 0 52.29 1.70 -7 -3 0 0.10 0.60 -7 -3 0 1.10 0.60 -7 -3 0 0.00 0.90 7 3 0 0.30 0.60 7 3 0 -0.20 0.70 -8 -3 0 25.70 1.40 -8 -3 0 26.40 2.20 -8 -3 0 30.10 1.50 8 3 0 26.10 2.30 8 3 0 26.20 1.50 -9 -3 0 8.70 1.70 -9 -3 0 11.50 1.30 -9 -3 0 9.40 0.90 9 3 0 13.70 1.80 -10 -3 0 16.00 2.70 -10 -3 0 25.10 1.80 10 3 0 24.70 2.20 -9 4 0 7.10 1.20 -9 4 0 6.40 2.00 -9 4 0 4.00 1.40 -8 4 0 2.30 1.50 -8 4 0 1.20 0.80 -8 4 0 0.60 1.10 -7 4 0 9.20 1.60 -7 4 0 8.20 1.10 -7 4 0 8.00 1.70 -6 4 0 27.80 1.30 -6 4 0 29.40 2.00 -6 4 0 30.00 2.00 -6 4 0 27.20 1.30 -5 4 0 143.49 4.40 -5 4 0 139.79 3.50 -5 4 0 144.89 4.30 -5 4 0 135.49 3.60 4 -4 0 101.19 3.40 -4 4 0 103.19 2.70 -4 4 0 107.09 3.30 -4 4 0 107.59 3.50 -4 4 0 102.99 2.60 3 -4 0 81.29 2.80 -3 4 0 85.79 3.00 -3 4 0 79.29 2.10 -3 4 0 82.89 2.70 2 -4 0 44.00 1.90 -2 4 0 45.60 1.20 -2 4 0 42.50 1.70 -2 4 0 47.30 2.10 1 -4 0 583.94 13.70 -1 4 0 582.44 13.80 0 -4 0 125.29 3.20 0 -4 0 132.89 3.80 0 4 0 125.79 3.20 0 4 0 133.89 3.90 -1 -4 0 0.90 0.60 -1 -4 0 1.30 0.40 1 4 0 0.40 0.30 1 4 0 1.40 0.60 1 4 0 0.90 0.40 -2 -4 0 83.19 2.50 -2 -4 0 84.89 2.70 2 4 0 81.19 2.20 2 4 0 81.89 2.40 2 4 0 82.59 2.80 -3 -4 0 111.19 2.80 -3 -4 0 114.39 3.30 -3 -4 0 115.39 3.40 3 4 0 108.19 2.80 3 4 0 113.69 3.20 3 4 0 109.29 3.40 -4 -4 0 28.20 1.00 -4 -4 0 26.10 1.60 -4 -4 0 29.00 1.60 4 4 0 27.80 1.00 4 4 0 25.30 1.60 4 4 0 26.20 1.50 -5 -4 0 14.70 0.70 -5 -4 0 15.10 1.40 -5 -4 0 13.40 1.40 5 4 0 15.10 0.90 5 4 0 12.40 1.20 5 4 0 13.00 1.10 -6 -4 0 15.30 1.70 -6 -4 0 14.20 0.90 -6 -4 0 16.70 1.40 6 4 0 13.50 1.10 6 4 0 14.70 1.20 6 4 0 15.20 1.00 -7 -4 0 18.70 1.10 -7 -4 0 19.40 1.50 -7 -4 0 18.30 1.90 7 4 0 18.40 1.10 7 4 0 17.60 1.60 7 4 0 19.30 1.20 -8 -4 0 30.40 2.50 -8 -4 0 35.20 1.50 -8 -4 0 33.70 1.70 8 4 0 33.90 2.20 8 4 0 31.40 1.50 -9 -4 0 7.50 1.10 -9 -4 0 7.90 1.70 -10 -4 0 13.80 1.50 10 4 0 12.30 2.10 -9 5 0 13.60 1.70 -9 5 0 17.60 2.50 -9 5 0 12.70 2.60 -8 5 0 5.70 0.90 -8 5 0 8.10 1.90 -8 5 0 8.80 1.10 -8 5 0 5.60 1.50 -7 5 0 0.10 1.30 -7 5 0 -0.60 0.50 -7 5 0 -0.90 1.10 -7 5 0 0.50 0.50 -6 5 0 17.00 1.90 -6 5 0 16.70 1.00 -6 5 0 15.50 1.80 -6 5 0 17.30 1.00 5 -5 0 7.70 1.40 -5 5 0 9.40 0.70 -5 5 0 8.10 1.30 -5 5 0 8.50 0.70 -5 5 0 9.00 1.80 4 -5 0 6.30 1.30 -4 5 0 8.70 0.60 -4 5 0 8.40 1.30 -4 5 0 8.30 0.50 -4 5 0 9.50 1.60 3 -5 0 309.27 8.00 -3 5 0 306.27 7.70 -3 5 0 293.97 6.90 -3 5 0 313.97 8.20 2 -5 0 66.79 1.80 2 -5 0 69.99 2.70 -2 5 0 70.49 2.90 -2 5 0 71.09 1.80 -2 5 0 68.39 2.40 1 -5 0 229.28 6.20 1 -5 0 220.68 5.30 -1 5 0 224.08 5.30 -1 5 0 232.08 6.30 0 -5 0 304.07 7.80 0 -5 0 292.57 7.00 0 5 0 308.67 7.90 0 5 0 292.87 7.00 -1 -5 0 71.69 2.20 -1 -5 0 71.29 2.70 1 5 0 70.89 2.10 1 5 0 71.69 2.10 1 5 0 73.69 2.90 -2 -5 0 158.48 4.60 -2 -5 0 155.18 4.20 2 5 0 157.48 4.10 2 5 0 154.88 3.90 2 5 0 155.68 4.70 -3 -5 0 135.29 3.90 -3 -5 0 137.59 4.10 3 5 0 131.39 3.40 3 5 0 130.29 4.20 3 5 0 134.89 3.80 -4 -5 0 0.50 0.30 -4 -5 0 0.50 0.70 -4 -5 0 1.00 0.70 4 5 0 -0.20 0.40 4 5 0 0.10 0.40 4 5 0 1.00 0.80 -5 -5 0 9.40 1.40 -5 -5 0 7.80 1.10 -5 -5 0 7.70 0.60 5 5 0 7.60 1.30 5 5 0 7.90 1.20 5 5 0 8.40 0.80 -6 -5 0 27.70 1.10 -6 -5 0 27.10 1.80 -6 -5 0 27.80 1.90 6 5 0 25.70 1.80 6 5 0 27.20 1.60 6 5 0 26.70 1.20 -7 -5 0 7.00 1.30 -7 -5 0 9.40 0.80 -7 -5 0 8.20 1.50 7 5 0 8.10 0.90 7 5 0 7.40 1.20 7 5 0 7.70 1.20 -8 -5 0 9.60 0.90 -8 -5 0 9.40 1.50 -8 -5 0 7.00 1.60 8 5 0 7.60 1.30 8 5 0 11.20 1.20 8 5 0 8.20 1.00 -9 -5 0 20.60 2.70 -9 -5 0 23.80 1.70 9 5 0 30.20 2.40 -10 -5 0 2.60 0.60 -10 -5 0 0.20 1.80 10 5 0 5.00 1.40 -8 6 0 21.60 1.20 -8 6 0 20.80 2.70 -8 6 0 18.90 1.20 -8 6 0 19.20 3.30 -7 6 0 -0.10 0.50 -7 6 0 -1.00 1.40 -7 6 0 0.20 0.40 -7 6 0 -1.30 1.30 -6 6 0 1.50 1.40 -6 6 0 1.30 1.20 -6 6 0 1.40 0.40 -6 6 0 1.50 0.40 5 -6 0 29.70 2.20 -5 6 0 29.10 0.90 -5 6 0 31.40 1.00 -5 6 0 31.10 2.50 -5 6 0 31.90 2.50 4 -6 0 56.99 2.80 -4 6 0 57.09 1.50 -4 6 0 54.09 1.40 -4 6 0 58.39 3.00 -4 6 0 59.49 2.60 3 -6 0 1.60 0.90 -3 6 0 1.70 0.90 -3 6 0 1.80 0.30 -3 6 0 1.50 1.10 2 -6 0 1.70 0.80 2 -6 0 1.70 0.30 -2 6 0 2.50 1.10 -2 6 0 1.40 0.60 -2 6 0 1.60 0.30 1 -6 0 1.90 0.40 1 -6 0 1.30 0.80 -1 6 0 2.40 1.10 -1 6 0 1.70 0.40 0 -6 0 279.57 6.70 0 -6 0 281.77 7.50 0 6 0 269.67 6.60 0 6 0 284.87 7.70 -1 -6 0 492.05 12.20 -1 -6 0 495.55 11.50 1 6 0 499.55 12.30 1 6 0 490.55 11.40 1 6 0 483.55 11.40 -2 -6 0 277.37 6.90 -2 -6 0 273.37 7.40 2 6 0 277.57 6.60 2 6 0 273.27 6.80 2 6 0 274.77 7.60 -3 -6 0 8.50 1.40 -3 -6 0 7.40 1.20 3 6 0 9.90 1.70 3 6 0 7.60 0.70 3 6 0 7.60 1.10 -4 -6 0 53.79 2.50 -4 -6 0 49.99 2.30 4 6 0 50.39 2.60 4 6 0 52.29 2.10 4 6 0 50.29 1.70 -5 -6 0 3.00 1.10 -5 -6 0 3.20 1.00 5 6 0 3.80 0.60 5 6 0 2.80 0.80 5 6 0 2.60 1.00 -6 -6 0 0.30 0.90 -6 -6 0 0.00 1.00 -6 -6 0 0.30 0.40 6 6 0 0.10 0.50 6 6 0 0.40 0.80 6 6 0 -0.70 0.80 -7 -6 0 98.69 3.60 -7 -6 0 99.99 4.00 -7 -6 0 101.19 2.60 7 6 0 96.69 3.60 7 6 0 92.19 2.70 7 6 0 103.29 3.50 -8 -6 0 50.89 1.70 -8 -6 0 53.59 2.60 -8 -6 0 51.39 3.20 8 6 0 54.49 2.30 8 6 0 49.50 1.70 8 6 0 54.39 2.90 -9 -6 0 0.60 0.90 -9 -6 0 -2.30 1.50 -9 -6 0 1.40 0.50 9 6 0 1.90 1.00 -7 7 0 16.00 2.40 -7 7 0 12.80 2.70 -6 7 0 52.39 3.00 -6 7 0 47.80 3.40 5 -7 0 1.70 1.10 -5 7 0 1.40 1.30 -5 7 0 2.10 1.40 4 -7 0 248.68 7.40 -4 7 0 253.47 7.70 -4 7 0 250.37 7.10 3 -7 0 81.99 3.40 -3 7 0 79.39 2.00 -3 7 0 83.79 3.10 -3 7 0 85.29 3.80 2 -7 0 48.30 1.50 2 -7 0 46.40 2.60 -2 7 0 47.90 1.50 -2 7 0 47.70 2.20 -2 7 0 50.49 3.00 1 -7 0 60.39 2.00 1 -7 0 59.09 2.90 -1 7 0 60.99 2.40 -1 7 0 62.89 3.30 -1 7 0 61.69 1.90 0 -7 0 56.49 2.80 0 -7 0 59.69 2.10 0 7 0 58.19 2.10 0 7 0 58.49 1.90 0 7 0 56.79 2.90 -1 -7 0 113.49 3.30 -1 -7 0 110.69 3.90 1 7 0 107.39 3.20 1 7 0 110.89 3.20 1 7 0 111.79 4.30 -2 -7 0 252.17 7.10 -2 -7 0 248.98 6.50 2 7 0 249.88 6.20 2 7 0 247.88 6.30 2 7 0 247.18 7.20 -3 -7 0 2.20 0.80 -3 -7 0 1.90 1.00 3 7 0 2.90 1.30 3 7 0 2.20 0.70 3 7 0 2.50 0.60 -4 -7 0 0.10 0.90 -4 -7 0 0.30 0.90 4 7 0 0.00 1.10 4 7 0 -0.70 0.50 4 7 0 -0.20 0.70 -5 -7 0 1.70 1.10 -5 -7 0 0.90 1.00 5 7 0 2.10 1.10 5 7 0 2.00 0.80 5 7 0 1.30 0.60 -6 -7 0 6.60 1.20 -6 -7 0 6.80 1.30 6 7 0 5.70 1.20 6 7 0 5.60 0.90 6 7 0 6.90 1.20 -7 -7 0 4.10 1.20 -7 -7 0 5.10 1.30 7 7 0 5.70 0.80 7 7 0 5.70 1.20 -8 -7 0 80.09 4.10 8 7 0 80.09 2.40 8 7 0 86.49 3.80 8 7 0 95.29 3.40 -9 -7 0 14.90 2.10 9 7 0 18.90 2.40 -7 8 0 -3.10 1.90 -7 8 0 -1.30 1.70 -6 8 0 15.00 2.50 -6 8 0 13.20 2.30 5 -8 0 26.00 2.50 -5 8 0 20.60 3.00 -5 8 0 24.10 2.30 4 -8 0 3.40 1.30 -4 8 0 2.00 1.30 -4 8 0 0.70 1.50 3 -8 0 103.49 4.20 -3 8 0 83.19 5.00 -3 8 0 95.49 2.20 -3 8 0 98.09 3.50 2 -8 0 21.00 2.60 2 -8 0 22.50 1.10 -2 8 0 23.40 1.80 -2 8 0 21.90 2.30 -2 8 0 22.10 1.00 1 -8 0 8.60 1.00 1 -8 0 7.10 1.40 -1 8 0 8.40 0.80 -1 8 0 7.70 1.60 -1 8 0 7.80 1.20 0 -8 0 2.90 0.70 0 -8 0 1.90 1.20 0 8 0 2.50 0.80 0 8 0 2.60 0.60 0 8 0 3.20 1.20 -1 -8 0 111.09 4.20 -1 -8 0 109.29 3.40 1 8 0 104.99 3.30 1 8 0 108.19 4.60 1 8 0 109.39 3.20 -2 -8 0 49.40 2.20 -2 -8 0 47.40 2.60 2 8 0 48.60 1.90 2 8 0 48.30 2.00 2 8 0 47.80 3.20 -3 -8 0 6.00 1.30 -3 -8 0 5.80 1.10 3 8 0 6.50 1.60 3 8 0 5.30 1.00 3 8 0 6.50 1.00 -4 -8 0 11.10 1.80 -4 -8 0 12.40 2.00 4 8 0 11.90 1.10 4 8 0 9.30 1.70 4 8 0 11.30 1.40 -5 -8 0 3.40 1.30 -5 -8 0 4.00 1.30 5 8 0 2.90 1.40 5 8 0 5.30 0.90 -6 -8 0 13.30 2.10 -6 -8 0 9.50 1.70 6 8 0 13.40 2.00 6 8 0 13.00 1.10 6 8 0 13.80 1.80 -7 -8 0 14.50 2.40 -7 -8 0 10.40 1.90 7 8 0 15.00 1.70 7 8 0 9.50 1.10 8 8 0 3.70 1.40 -6 9 0 4.00 1.90 -6 9 0 -1.30 2.10 5 -9 0 22.00 2.60 -5 9 0 16.50 2.00 4 -9 0 55.79 3.40 -4 9 0 53.09 3.00 -4 9 0 48.30 3.90 3 -9 0 2.20 1.20 -3 9 0 0.00 1.20 -3 9 0 0.50 1.30 2 -9 0 2.80 1.20 2 -9 0 2.70 0.50 -2 9 0 2.10 1.70 -2 9 0 4.30 0.60 -2 9 0 4.30 1.20 1 -9 0 8.50 1.10 1 -9 0 9.60 2.10 -1 9 0 9.10 1.50 -1 9 0 8.20 1.70 -1 9 0 9.60 0.90 -1 9 0 9.90 1.40 0 -9 0 51.69 3.10 0 -9 0 54.59 2.20 0 9 0 51.79 1.90 0 9 0 49.50 2.30 0 9 0 50.19 3.20 0 9 0 50.79 2.20 -1 -9 0 40.80 2.90 -1 -9 0 42.70 2.10 1 9 0 41.00 3.40 1 9 0 41.80 1.90 1 9 0 41.80 1.90 -2 -9 0 24.90 2.50 -2 -9 0 24.70 2.00 2 9 0 24.20 3.40 2 9 0 24.60 1.50 2 9 0 25.70 1.70 -3 -9 0 -0.90 0.90 -3 -9 0 0.10 1.40 3 9 0 -0.10 0.70 3 9 0 -0.50 0.70 4 9 0 1.00 0.70 4 9 0 0.10 0.80 -5 -9 0 46.40 2.90 5 9 0 47.60 1.90 5 9 0 48.60 2.60 -6 -9 0 22.80 2.70 6 9 0 28.00 1.50 6 9 0 30.40 2.30 -7 -9 0 0.30 1.30 7 9 0 3.20 1.30 7 9 0 0.30 0.80 -8 -9 0 -0.20 1.50 8 9 0 4.90 1.60 8 9 0 0.70 0.50 4 -10 0 5.30 1.70 -4 10 0 -2.30 2.10 -4 10 0 3.90 1.50 3 -10 0 28.80 3.00 -3 10 0 19.40 3.70 -3 10 0 26.30 2.40 2 -10 0 54.79 3.50 2 -10 0 51.39 1.70 -2 10 0 53.29 2.80 -2 10 0 46.30 4.20 -2 10 0 54.79 2.70 -2 10 0 48.80 1.60 1 -10 0 5.10 1.60 1 -10 0 3.70 0.80 -1 10 0 4.70 1.20 -1 10 0 6.20 0.90 -1 10 0 6.10 1.40 -1 10 0 1.10 2.00 0 -10 0 10.10 1.80 0 -10 0 8.80 1.50 0 10 0 9.60 1.40 0 10 0 11.40 1.70 0 10 0 10.70 1.20 0 10 0 6.60 2.10 -1 -10 0 -0.10 1.30 -1 -10 0 0.00 0.90 1 10 0 0.80 0.90 1 10 0 0.20 0.70 1 10 0 -1.80 1.80 1 10 0 1.70 0.90 -2 -10 0 4.40 1.60 -2 -10 0 3.30 1.20 2 10 0 4.60 1.10 2 10 0 2.50 1.80 2 10 0 4.50 0.90 -3 -10 0 29.40 2.80 -3 -10 0 24.20 2.20 3 10 0 27.00 1.70 3 10 0 29.50 2.00 3 10 0 22.70 3.30 -4 -10 0 8.00 1.60 -4 -10 0 9.20 1.90 4 10 0 11.10 1.30 4 10 0 7.90 2.10 4 10 0 10.40 1.70 -5 -10 0 2.50 1.60 -5 -10 0 1.70 1.40 5 10 0 3.20 1.90 -6 -10 0 28.20 3.10 -6 -10 0 19.40 2.90 6 10 0 24.90 3.10 6 10 0 26.20 1.60 6 10 0 30.10 2.50 -7 -10 0 0.10 1.90 -7 -10 0 3.90 1.90 7 10 0 2.40 0.90 7 10 0 5.10 1.60 7 10 0 5.10 1.50 -3 11 0 0.10 2.60 -3 11 0 5.70 1.70 -3 11 0 6.20 1.80 2 -11 0 15.70 2.90 -2 11 0 10.30 1.80 -2 11 0 12.10 1.90 1 -11 0 27.50 3.20 1 -11 0 26.80 1.70 -1 11 0 20.00 4.10 -1 11 0 25.90 1.30 -1 11 0 29.50 2.30 -1 11 0 27.90 2.20 0 -11 0 4.10 1.60 0 -11 0 1.80 1.00 0 11 0 4.00 1.30 0 11 0 4.20 1.30 0 11 0 -1.10 2.10 0 11 0 2.80 0.70 -1 -11 0 10.10 2.00 -1 -11 0 7.60 1.30 1 11 0 12.90 1.70 1 11 0 12.20 1.40 1 11 0 9.50 1.60 -2 -11 0 1.10 1.50 -2 -11 0 -0.60 1.00 2 11 0 1.30 0.90 2 11 0 2.00 1.10 2 11 0 -2.40 2.00 2 11 0 0.30 2.00 -3 -11 0 4.90 1.90 -3 -11 0 2.40 1.30 3 11 0 4.80 1.10 3 11 0 6.20 1.30 3 11 0 1.40 2.20 -4 -11 0 1.70 1.60 -4 -11 0 0.70 1.50 4 11 0 3.30 1.20 4 11 0 3.50 1.10 4 11 0 -1.30 2.10 -5 -11 0 18.70 3.10 5 11 0 19.50 1.70 5 11 0 21.40 2.30 -1 -12 0 0.00 1.20 -1 -12 0 1.70 1.50 1 12 0 3.50 1.50 1 12 0 0.70 1.30 -2 -12 0 1.40 1.90 -2 -12 0 -1.60 1.30 2 12 0 2.20 1.00 2 12 0 4.40 1.30 2 12 0 1.40 1.30 2 12 0 -2.80 2.40 5 11 -1 0.60 2.10 5 11 -1 2.80 1.30 5 11 -1 3.70 1.00 -5 -11 1 2.00 1.90 4 11 -1 57.89 2.90 4 11 -1 58.09 2.40 4 11 -1 55.09 2.40 4 11 -1 41.90 4.30 -4 -11 1 46.80 3.20 -4 -11 1 57.19 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3.60 1 -7 5 48.10 3.30 1 -7 5 51.09 1.60 1 -7 5 49.50 1.50 -2 7 -5 4.60 1.80 2 -7 5 4.30 1.50 -3 7 -5 69.89 3.30 -3 7 -5 66.89 4.10 3 -7 5 73.29 3.70 -4 7 -5 22.70 3.40 -4 7 -5 28.10 2.70 4 -7 5 30.40 2.80 -5 7 -5 0.60 1.80 -5 7 -5 0.50 1.70 5 -7 5 2.60 1.40 -6 7 -5 14.80 2.60 -6 7 -5 9.80 2.40 8 6 -5 4.20 1.40 -8 -6 5 -1.10 1.40 -7 -6 5 2.80 1.40 -7 -6 5 1.20 1.80 6 6 -5 1.70 1.20 -6 -6 5 -0.60 1.10 -6 -6 5 -2.10 1.60 5 6 -5 39.60 2.70 -5 -6 5 34.70 2.30 4 6 -5 81.09 3.70 -4 -6 5 80.49 3.10 -4 -6 5 80.79 4.10 3 6 -5 0.30 0.50 3 6 -5 0.40 0.40 3 6 -5 -0.10 1.00 -3 -6 5 -0.50 0.70 -3 -6 5 -0.70 1.20 2 6 -5 158.68 4.30 2 6 -5 162.28 5.60 -2 -6 5 165.48 4.60 -2 -6 5 167.18 5.80 1 6 -5 104.39 3.20 1 6 -5 104.09 4.40 -1 -6 5 108.09 3.20 -1 -6 5 107.79 4.50 0 6 -5 7.00 1.60 0 6 -5 8.70 1.20 0 -6 5 8.70 0.90 0 -6 5 11.10 2.20 -1 6 -5 79.89 3.00 -1 6 -5 79.39 4.00 1 -6 5 82.09 2.20 1 -6 5 80.09 2.20 1 -6 5 85.19 3.90 -2 6 -5 43.10 2.40 -2 6 -5 43.40 3.20 2 -6 5 44.00 2.90 -3 6 -5 1.60 1.50 3 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37.80 1.30 2 -5 8 36.30 1.20 2 -5 8 37.00 3.20 -3 5 -8 83.09 3.90 -3 5 -8 77.29 3.50 3 -5 8 80.09 4.20 3 -5 8 85.89 3.40 -4 5 -8 -1.00 1.50 -4 5 -8 1.80 1.30 4 -5 8 -1.40 1.40 4 -5 8 2.70 1.30 -5 5 -8 5.10 1.90 5 -5 8 5.60 1.70 -6 5 -8 -0.20 1.90 6 -5 8 1.50 1.50 8 4 -8 27.40 3.10 -8 -4 8 22.00 2.70 7 4 -8 17.20 2.30 -7 -4 8 12.50 1.70 6 4 -8 55.49 3.20 -6 -4 8 45.90 3.90 -6 -4 8 52.09 2.80 5 4 -8 65.29 3.40 -5 -4 8 65.99 2.90 -5 -4 8 58.09 4.00 4 4 -8 11.90 1.90 -4 -4 8 12.80 1.50 -4 -4 8 9.10 2.00 3 4 -8 8.10 0.70 -3 -4 8 9.20 1.30 2 4 -8 54.29 1.90 2 4 -8 52.59 3.00 -2 -4 8 56.19 1.90 -2 -4 8 54.49 2.20 -2 -4 8 50.49 3.50 1 4 -8 69.29 2.40 1 4 -8 69.49 3.30 -1 -4 8 71.19 2.40 -1 -4 8 69.79 2.50 -1 -4 8 70.39 3.90 0 4 -8 26.40 1.70 0 4 -8 26.70 2.30 0 -4 8 28.50 1.50 0 -4 8 27.50 1.70 0 -4 8 28.30 2.90 0 -4 8 27.80 1.40 -1 4 -8 33.80 2.00 -1 4 -8 33.20 2.50 1 -4 8 35.80 1.90 1 -4 8 35.90 1.50 1 -4 8 37.70 3.10 1 -4 8 36.40 1.60 -2 4 -8 3.20 1.20 -2 4 -8 3.00 1.20 2 -4 8 2.40 0.50 2 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3.30 1.70 -3 7 14 3.50 1.40 -3 7 14 0.80 1.60 -3 7 14 3.10 1.60 2 -7 -14 2.70 1.30 -2 7 14 4.10 1.70 -2 7 14 1.80 1.50 1 -7 -14 42.60 3.00 1 -7 -14 39.90 2.50 -1 7 14 44.30 3.20 -1 7 14 36.90 3.10 -1 7 14 39.80 2.80 0 -7 -14 124.69 4.50 0 -7 -14 119.49 4.80 0 7 14 130.89 5.20 0 7 14 118.49 5.00 0 7 14 115.99 4.50 -1 -7 -14 50.19 3.40 -1 -7 -14 49.99 2.90 1 7 14 49.90 3.10 1 7 14 54.69 3.40 1 7 14 47.70 3.30 -2 -7 -14 1.10 1.40 -2 -7 -14 0.60 1.50 2 7 14 -0.40 1.50 2 7 14 3.40 1.50 2 7 14 0.00 1.50 -3 -7 -14 6.10 1.70 -3 -7 -14 4.10 1.70 3 7 14 5.90 1.40 3 7 14 4.00 1.80 -4 -7 -14 1.50 1.70 -4 -7 -14 6.10 1.70 4 7 14 2.70 1.50 -5 -7 -14 1.00 1.80 -5 -7 -14 2.60 1.70 5 7 14 -1.40 1.50 5 7 14 0.50 2.00 5 7 14 2.70 1.10 -3 8 14 4.60 1.60 -3 8 14 4.50 1.80 -3 8 14 4.50 1.70 2 -8 -14 24.50 2.40 -2 8 14 28.30 3.10 -2 8 14 27.70 3.00 -2 8 14 25.80 2.70 -2 8 14 21.00 2.50 1 -8 -14 11.80 2.00 1 -8 -14 11.30 1.80 -1 8 14 15.90 2.60 -1 8 14 16.90 2.70 -1 8 14 16.00 2.50 -1 8 14 8.40 1.70 0 -8 -14 5.40 1.70 0 -8 -14 7.10 1.70 0 8 14 8.90 2.00 0 8 14 6.50 1.60 0 8 14 11.20 2.30 -1 -8 -14 13.50 2.10 -1 -8 -14 13.70 2.10 1 8 14 18.90 2.60 1 8 14 18.10 2.50 1 8 14 22.20 2.70 -2 -8 -14 0.30 1.50 -2 -8 -14 0.90 1.10 2 8 14 -2.00 1.50 2 8 14 2.40 1.40 2 8 14 2.10 1.40 2 8 14 3.30 1.70 -3 -8 -14 3.50 1.50 -3 -8 -14 2.60 1.70 3 8 14 6.10 1.60 3 8 14 6.40 1.70 3 8 14 1.40 1.80 -4 -8 -14 4.70 1.80 -4 -8 -14 7.40 1.90 4 8 14 12.90 2.40 4 8 14 9.90 2.20 -2 9 14 -0.40 1.30 -2 9 14 2.00 1.80 1 -9 -14 13.30 2.10 1 -9 -14 15.10 2.70 -1 9 14 18.10 2.80 -1 9 14 20.30 2.90 -1 9 14 15.50 2.70 0 -9 -14 3.00 1.50 0 -9 -14 2.20 1.50 0 9 14 -1.20 1.60 0 9 14 5.20 1.80 0 9 14 4.30 1.70 0 9 14 5.40 1.70 -1 -9 -14 3.00 1.60 -1 -9 -14 1.60 1.70 1 9 14 5.30 1.80 1 9 14 3.70 1.70 1 9 14 3.50 1.60 -2 -9 -14 4.80 1.70 -2 -9 -14 2.20 1.70 2 9 14 5.40 1.70 2 9 14 4.40 1.90 -3 -9 -14 -0.30 1.80 -3 -9 -14 2.20 1.70 3 9 14 2.80 1.70 3 9 14 4.40 2.00 3 9 14 4.30 1.50 2 1 -15 6.60 2.00 -2 -1 15 3.60 1.60 -2 -1 15 1.50 1.90 1 1 -15 6.10 1.80 -1 -1 15 2.20 1.50 -1 -1 15 -2.10 2.00 -1 -1 15 0.60 1.70 0 1 -15 5.60 1.50 0 -1 15 2.00 1.50 0 -1 15 1.50 1.70 -1 1 -15 7.50 1.70 3 0 -15 7.90 1.40 -3 0 15 4.90 2.20 -3 0 15 3.40 1.70 2 0 -15 2.70 1.60 -2 0 15 -1.30 1.70 -2 0 15 1.00 1.90 -2 0 15 -0.30 1.40 1 0 -15 13.40 1.80 -1 0 15 8.70 2.30 -1 0 15 9.30 2.00 -1 0 15 9.90 1.70 0 0 -15 1.50 1.30 0 0 -15 4.90 1.70 0 0 15 -0.10 2.00 0 0 15 0.50 1.80 0 0 15 1.40 1.40 -1 0 -15 3.90 1.50 -1 0 -15 2.70 1.40 1 0 15 -0.80 2.00 1 0 15 1.40 1.40 1 0 15 1.10 1.80 2 0 15 0.80 2.20 2 0 15 5.10 1.50 2 0 15 3.90 2.00 -4 1 15 7.90 2.00 -4 1 15 8.10 1.70 3 -1 -15 47.50 2.40 -3 1 15 43.30 2.90 -3 1 15 53.49 4.10 -3 1 15 53.49 3.60 2 -1 -15 3.10 1.60 2 -1 -15 2.80 1.20 -2 1 15 -1.50 1.40 -2 1 15 -1.30 1.40 1 -1 -15 16.00 2.00 1 -1 -15 17.60 2.60 -1 1 15 14.70 3.00 -1 1 15 11.10 1.80 -1 1 15 12.50 2.00 0 -1 -15 1.90 1.50 0 -1 -15 0.50 1.20 0 1 15 0.00 1.70 0 1 15 -2.10 1.20 0 1 15 -1.40 1.50 -1 -1 -15 3.20 1.40 -1 -1 -15 3.30 1.50 1 1 15 0.30 1.70 1 1 15 0.70 1.80 1 1 15 0.10 1.30 -2 -1 -15 10.70 2.30 -2 -1 -15 6.90 1.70 2 1 15 5.10 1.60 2 1 15 2.80 1.90 2 1 15 5.50 2.00 -3 -1 -15 36.90 2.80 -3 -1 -15 39.00 2.90 3 1 15 28.50 2.70 3 1 15 23.70 3.20 3 1 15 21.20 3.90 4 -2 -15 2.00 1.10 -4 2 15 2.40 1.60 3 -2 -15 20.20 1.90 -3 2 15 17.10 2.30 -3 2 15 19.80 2.80 2 -2 -15 10.40 1.70 -2 2 15 6.80 1.70 -2 2 15 6.40 1.70 1 -2 -15 3.10 1.30 -1 2 15 2.20 1.40 -1 2 15 0.80 1.50 0 -2 -15 2.00 1.30 0 2 15 -0.20 1.30 0 2 15 3.40 1.50 0 2 15 -0.60 1.60 -1 -2 -15 16.10 2.10 1 2 15 12.60 2.30 1 2 15 11.30 2.10 -2 -2 -15 3.80 1.60 2 2 15 4.20 1.70 2 2 15 0.70 1.80 2 2 15 1.80 1.50 3 2 15 14.40 2.40 3 2 15 12.50 1.90 3 2 15 16.50 2.50 4 2 15 13.00 2.70 4 2 15 10.90 2.40 4 2 15 12.90 1.90 4 -3 -15 20.30 1.90 -4 3 15 17.80 2.50 -4 3 15 24.00 2.30 3 -3 -15 5.80 1.30 -3 3 15 5.30 1.80 -3 3 15 6.30 1.60 2 -3 -15 5.60 1.30 -2 3 15 5.90 1.70 -2 3 15 5.00 1.70 1 -3 -15 7.80 1.50 -1 3 15 7.20 1.70 -1 3 15 5.00 1.50 0 -3 -15 22.30 2.30 0 3 15 16.70 2.50 0 3 15 18.80 2.60 -1 -3 -15 1.60 1.30 1 3 15 -0.20 1.60 -2 -3 -15 29.30 2.60 -2 -3 -15 27.10 2.40 2 3 15 24.60 2.70 2 3 15 32.70 2.90 2 3 15 23.40 2.80 -3 -3 -15 1.80 1.50 -3 -3 -15 2.00 1.40 3 3 15 4.90 1.70 3 3 15 -2.90 1.80 -4 -3 -15 4.60 1.60 -4 -3 -15 5.20 1.70 4 3 15 -1.50 2.00 4 3 15 -0.60 1.50 4 3 15 1.10 1.60 4 -4 -15 2.50 1.30 -4 4 15 4.20 1.60 -4 4 15 2.40 1.80 3 -4 -15 10.10 1.60 -3 4 15 8.50 1.70 -3 4 15 7.50 1.60 -2 4 15 1.90 1.50 1 -4 -15 8.70 1.60 -1 4 15 8.80 1.80 0 -4 -15 5.20 1.50 0 4 15 2.70 1.50 0 4 15 4.80 1.70 -1 -4 -15 14.30 2.10 -1 -4 -15 12.90 1.90 1 4 15 11.20 2.00 1 4 15 11.40 1.90 -2 -4 -15 3.40 1.30 -2 -4 -15 5.00 1.60 2 4 15 1.80 1.50 2 4 15 3.50 1.70 -3 -4 -15 15.90 2.50 -3 -4 -15 17.30 2.40 3 4 15 14.70 2.30 3 4 15 11.00 1.90 -4 -4 -15 6.50 1.80 -4 -4 -15 6.10 1.50 4 4 15 11.20 2.30 4 4 15 2.80 2.00 -4 5 15 10.20 1.90 -4 5 15 17.20 2.30 3 -5 -15 2.20 1.30 -3 5 15 1.10 1.70 -3 5 15 1.80 1.50 2 -5 -15 1.40 1.30 -2 5 15 0.70 1.60 -2 5 15 2.50 1.50 1 -5 -15 4.70 1.40 -1 5 15 1.20 1.60 -1 5 15 2.50 1.60 0 -5 -15 11.10 1.80 0 5 15 6.80 1.80 0 5 15 10.90 2.00 -1 -5 -15 19.40 2.60 -1 -5 -15 16.80 2.20 1 5 15 15.70 2.60 1 5 15 18.60 2.50 -2 -5 -15 14.60 2.20 -2 -5 -15 17.60 2.60 2 5 15 9.80 1.90 2 5 15 12.10 2.20 -3 -5 -15 1.70 1.50 -3 -5 -15 2.10 1.60 3 5 15 -1.90 1.50 3 5 15 1.10 1.90 -4 -5 -15 4.20 1.70 -4 -5 -15 5.50 1.50 4 5 15 3.60 2.10 3 -6 -15 1.50 1.30 -3 6 15 -0.10 1.30 -3 6 15 4.20 1.60 2 -6 -15 2.40 1.40 -2 6 15 5.10 1.70 -2 6 15 3.90 1.50 -2 6 15 -0.40 1.50 1 -6 -15 2.50 1.40 -1 6 15 3.80 1.60 0 -6 -15 9.10 1.80 0 -6 -15 11.20 2.00 0 6 15 10.50 2.00 0 6 15 6.80 1.70 -1 -6 -15 1.70 1.50 -1 -6 -15 -0.40 1.40 1 6 15 -2.10 1.50 1 6 15 0.30 1.60 -2 -6 -15 4.50 1.60 -2 -6 -15 5.90 1.80 2 6 15 2.30 1.70 2 6 15 5.50 2.00 -3 -6 -15 3.10 1.70 -3 -6 -15 2.80 1.60 3 6 15 -0.20 1.80 3 6 15 -0.60 1.60 -4 -6 -15 4.80 1.80 -4 -6 -15 1.90 1.80 4 6 15 1.30 1.90 2 -7 -15 1.90 1.50 -2 7 15 1.00 1.70 -2 7 15 4.00 1.80 1 -7 -15 13.80 2.20 -1 7 15 10.10 2.10 -1 7 15 15.90 2.40 0 -7 -15 2.40 1.50 0 -7 -15 2.60 1.40 0 7 15 -0.80 1.50 0 7 15 3.30 1.70 -1 -7 -15 6.60 1.80 -1 -7 -15 5.30 1.70 1 7 15 2.10 1.60 1 7 15 7.80 2.00 -2 -7 -15 1.00 1.50 -2 -7 -15 0.10 1.50 2 7 15 -0.90 1.60 2 7 15 2.90 1.80 -3 -7 -15 4.90 1.70 -3 -7 -15 3.90 1.80 3 7 15 3.30 1.90 1 -8 -15 8.50 1.80 1 -8 -15 12.60 2.10 -1 8 15 6.50 1.70 0 -8 -15 8.90 1.80 0 -8 -15 7.70 1.90 0 8 15 5.80 1.70 0 8 15 9.40 2.00 -1 -8 -15 3.10 1.70 -1 -8 -15 2.60 1.60 1 8 15 0.10 1.70 1 8 15 4.70 1.60 1 8 15 3.80 1.70 -2 -8 -15 4.60 1.70 -2 -8 -15 4.70 1.90 2 8 15 0.00 1.80 2 8 15 6.70 2.00 1 -1 -16 3.60 1.50 1 -1 -16 4.90 1.80 -1 1 16 0.50 1.60 -1 1 16 1.30 1.70 -1 1 16 4.20 2.10 0 1 16 6.10 1.80 0 1 16 5.40 2.20 0 1 16 3.50 1.90 2 -2 -16 11.60 2.00 -2 2 16 6.40 1.90 -2 2 16 8.10 2.00 1 -2 -16 8.30 1.60 -1 2 16 4.90 1.90 -1 2 16 4.00 1.70 0 -2 -16 4.80 1.60 0 2 16 0.50 1.60 0 2 16 0.30 1.80 1 2 16 7.50 1.80 1 2 16 7.40 2.10 2 -3 -16 0.60 1.40 -2 3 16 0.60 1.70 -2 3 16 1.00 1.70 1 -3 -16 5.50 1.50 -1 3 16 4.80 1.80 0 -3 -16 10.00 1.80 0 3 16 9.70 2.10 0 3 16 6.70 1.80 -1 -3 -16 44.90 3.00 1 3 16 38.10 3.40 1 3 16 51.99 3.60 1 3 16 36.60 3.20 -2 -3 -16 14.80 2.30 2 3 16 22.20 3.10 2 -4 -16 6.10 1.60 -2 4 16 7.20 1.90 -2 4 16 4.30 1.90 1 -4 -16 6.20 1.60 -1 4 16 5.60 1.80 -1 4 16 4.40 1.80 0 -4 -16 3.80 1.50 0 4 16 1.30 1.70 -1 -4 -16 6.80 1.70 1 4 16 5.30 2.00 1 4 16 4.90 1.80 -2 -4 -16 32.60 2.80 -2 -4 -16 36.10 3.10 2 4 16 24.30 3.10 2 4 16 23.40 3.00 2 -5 -16 3.30 1.50 -2 5 16 2.90 1.70 -2 5 16 1.10 1.40 1 -5 -16 16.60 2.40 -1 5 16 10.70 1.90 -1 5 16 19.90 2.60 0 -5 -16 21.80 2.40 0 5 16 21.80 2.80 0 5 16 17.30 2.90 -1 -5 -16 2.90 1.50 -1 -5 -16 1.40 1.50 1 5 16 0.40 1.80 1 5 16 -1.60 1.60 -2 -5 -16 12.40 2.20 2 5 16 9.40 2.00 2 5 16 8.10 2.00 1 -6 -16 2.50 1.60 -1 6 16 2.50 1.80 -1 6 16 -2.40 1.60 0 -6 -16 2.30 1.50 0 6 16 2.00 1.90 0 6 16 0.00 1.70 -1 -6 -16 -0.10 1.50 -1 -6 -16 1.30 1.60 1 6 16 0.20 1.70 1 6 16 -1.20 1.60 -2 -6 -16 2.80 1.80 -2 -6 -16 1.40 1.60 2 6 16 0.80 1.80 2 6 16 -3.30 1.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 25731 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 0.33463(4) 0.70182(3) 0.18529(3) 0.02826(11) Uani 1 1 d . . . . . H1 H 0.433(5) 0.921(4) 0.4012(15) 0.101(16) Uiso 1 1 d D . . . . H20B H 0.155(4) 0.523(4) 0.206(3) 0.065(12) Uiso 1 1 d . . . . . H20A H 0.080(4) 0.627(3) 0.152(3) 0.053(11) Uiso 1 1 d . . . . . O1 O 0.1514(4) 0.1595(3) 0.3946(2) 0.1026(11) Uani 1 1 d . . . . . O2 O 0.1121(3) 0.3693(2) 0.31801(19) 0.0669(7) Uani 1 1 d . . . . . H2 H 0.389(8) 1.042(4) 0.331(5) 0.28(5) Uiso 1 1 d D . . . . O3 O 0.2945(3) 0.2508(3) 0.2735(2) 0.0764(7) Uani 1 1 d . . . . . H3 H 0.127(5) 0.861(4) 0.064(3) 0.082(15) Uiso 1 1 d . . . . . O4 O 0.6528(2) 0.16592(18) 0.44146(14) 0.0458(5) Uani 1 1 d . . . . . H24B H 0.469(4) 0.871(4) 0.246(3) 0.067(12) Uiso 1 1 d . . . . . O5 O 0.8564(3) 0.7258(2) 0.16388(18) 0.0701(7) Uani 1 1 d . . . . . O6 O 0.7140(2) 0.9009(2) 0.06916(19) 0.0591(6) Uani 1 1 d . . . . . O7 O 0.4466(4) 0.9693(3) 0.3411(2) 0.0696(7) Uani 1 1 d D . . . . N1 N 0.5047(2) 0.64055(19) 0.08750(15) 0.0287(4) Uani 1 1 d . . . . . N2 N 0.5974(2) 0.52179(19) 0.13802(15) 0.0278(4) Uani 1 1 d . . . . . N3 N 0.6381(2) 0.3368(2) 0.28867(15) 0.0309(5) Uani 1 1 d . . . . . N5 N 0.3084(2) 0.5384(2) 0.40847(15) 0.0288(4) Uani 1 1 d . . . . . C2 C 0.5616(3) 0.6840(2) -0.00473(19) 0.0335(6) Uani 1 1 d . . . . . C3 C 0.4938(4) 0.8112(3) -0.0835(2) 0.0495(7) Uani 1 1 d . . . . . H3A H 0.4808 0.7951 -0.1477 0.074 Uiso 1 1 calc R U . . . H3B H 0.5598 0.8789 -0.0920 0.074 Uiso 1 1 calc R U . . . H3C H 0.3973 0.8416 -0.0614 0.074 Uiso 1 1 calc R U . . . C4 C 0.6893(3) 0.5955(3) -0.0138(2) 0.0382(6) Uani 1 1 d . . . . . H4 H 0.7475 0.6052 -0.0717 0.046 Uiso 1 1 calc R U . . . C5 C 0.7128(3) 0.4942(3) 0.0759(2) 0.0335(6) Uani 1 1 d . . . . . C6 C 0.5638(3) 0.4550(2) 0.23839(18) 0.0255(5) Uani 1 1 d . . . . . C7 C 0.5906(3) 0.2859(2) 0.38392(19) 0.0331(6) Uani 1 1 d . . . . . C8 C 0.7697(4) 0.0940(3) 0.3966(3) 0.0612(9) Uani 1 1 d . . . . . H8A H 0.7299 0.0846 0.3348 0.092 Uiso 1 1 calc R U . . . H8B H 0.8014 0.0064 0.4447 0.092 Uiso 1 1 calc R U . . . H8C H 0.8547 0.1436 0.3807 0.092 Uiso 1 1 calc R U . . . N9 N 0.4847(2) 0.3443(2) 0.43193(15) 0.0319(5) Uani 1 1 d . . . . . C10 C 0.4197(3) 0.4616(2) 0.37236(17) 0.0262(5) Uani 1 1 d . . . . . N11 N 0.4520(2) 0.52202(19) 0.27478(14) 0.0262(4) Uani 1 1 d . . . . . C12 C 0.2329(3) 0.5096(3) 0.50000(19) 0.0349(6) Uani 1 1 d . . . . . C13 C 0.2580(4) 0.3784(3) 0.5834(2) 0.0496(7) Uani 1 1 d . . . . . H13A H 0.2381 0.3078 0.5570 0.074 Uiso 1 1 calc R U . . . H13B H 0.1911 0.3806 0.6382 0.074 Uiso 1 1 calc R U . . . H13C H 0.3610 0.3618 0.6088 0.074 Uiso 1 1 calc R U . . . C14 C 0.1348(3) 0.6215(3) 0.4917(2) 0.0419(7) Uani 1 1 d . . . . . H14 H 0.0680 0.6339 0.5413 0.050 Uiso 1 1 calc R U . . . C15 C 0.1515(3) 0.7165(3) 0.3942(2) 0.0374(6) Uani 1 1 d . . . . . N16 N 0.2566(2) 0.6668(2) 0.34299(16) 0.0320(5) Uani 1 1 d . . . . . C17 C 0.0683(4) 0.8538(3) 0.3473(3) 0.0559(8) Uani 1 1 d . . . . . H17A H 0.0885 0.9100 0.3874 0.084 Uiso 1 1 calc R U . . . H17B H -0.0383 0.8486 0.3457 0.084 Uiso 1 1 calc R U . . . H17C H 0.1011 0.8916 0.2785 0.084 Uiso 1 1 calc R U . . . C18 C 0.8357(3) 0.3791(3) 0.1094(2) 0.0514(8) Uani 1 1 d . . . . . H18A H 0.7930 0.2961 0.1265 0.077 Uiso 1 1 calc R U . . . H18B H 0.8888 0.3833 0.1687 0.077 Uiso 1 1 calc R U . . . H18C H 0.9049 0.3836 0.0548 0.077 Uiso 1 1 calc R U . . . O19 O 0.2061(3) 0.8646(2) 0.0891(2) 0.0642(7) Uani 1 1 d . . . . . H19 H 0.255(3) 0.921(4) 0.067(3) 0.096 Uiso 1 1 calc R U . . . O20 O 0.1613(2) 0.5938(2) 0.16023(16) 0.0378(4) Uani 1 1 d . . . . . N21 N 0.1853(3) 0.2554(2) 0.32759(17) 0.0396(5) Uani 1 1 d . . . . . N22 N 0.8337(3) 0.8225(2) 0.08530(19) 0.0417(6) Uani 1 1 d . . . . . O23 O 0.9307(2) 0.8425(3) 0.01783(19) 0.0678(7) Uani 1 1 d . . . . . O24 O 0.4795(3) 0.8311(2) 0.20583(19) 0.0492(6) Uani 1 1 d . . . . . H24A H 0.541(4) 0.837(3) 0.168(3) 0.074 Uiso 1 1 calc R 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 0.02783(18) 0.02274(17) 0.02934(19) -0.00328(13) 0.00696(13) 0.00112(13) O1 0.123(3) 0.0563(16) 0.099(2) 0.0180(16) 0.030(2) -0.0186(17) O2 0.0773(16) 0.0473(13) 0.0674(15) -0.0100(11) 0.0227(13) 0.0005(12) O3 0.0849(18) 0.0831(18) 0.0688(16) -0.0348(14) 0.0317(15) -0.0134(15) O4 0.0529(12) 0.0314(10) 0.0383(11) 0.0030(8) 0.0015(9) 0.0122(9) O5 0.0740(16) 0.0594(15) 0.0541(14) 0.0071(12) -0.0004(12) 0.0097(12) O6 0.0349(11) 0.0425(12) 0.0841(16) -0.0023(11) 0.0094(11) 0.0055(9) O7 0.097(2) 0.0641(16) 0.0547(16) -0.0276(13) 0.0229(14) -0.0170(15) N1 0.0340(11) 0.0218(10) 0.0263(10) -0.0032(8) 0.0036(9) -0.0006(8) N2 0.0296(10) 0.0253(10) 0.0265(10) -0.0068(8) 0.0079(8) 0.0001(8) N3 0.0308(11) 0.0273(10) 0.0299(11) -0.0056(9) 0.0042(9) 0.0041(9) N5 0.0313(11) 0.0302(11) 0.0264(10) -0.0107(9) 0.0096(9) -0.0052(9) C2 0.0439(15) 0.0316(13) 0.0270(13) -0.0097(11) 0.0097(11) -0.0116(11) C3 0.069(2) 0.0394(16) 0.0316(15) -0.0010(12) 0.0099(14) -0.0020(14) C4 0.0451(16) 0.0433(15) 0.0277(13) -0.0136(12) 0.0169(12) -0.0064(12) C5 0.0317(13) 0.0376(14) 0.0356(14) -0.0182(12) 0.0116(11) -0.0046(11) C6 0.0246(12) 0.0254(12) 0.0269(12) -0.0092(10) 0.0039(10) -0.0027(9) C7 0.0344(14) 0.0282(13) 0.0322(14) -0.0049(11) -0.0027(11) 0.0003(11) C8 0.065(2) 0.0440(17) 0.057(2) -0.0033(15) 0.0057(16) 0.0252(16) N9 0.0353(11) 0.0304(11) 0.0256(11) -0.0037(9) 0.0018(9) -0.0012(9) C10 0.0260(12) 0.0296(12) 0.0254(12) -0.0109(10) 0.0053(10) -0.0071(10) N11 0.0273(10) 0.0265(10) 0.0234(10) -0.0076(8) 0.0059(8) -0.0001(8) C12 0.0319(13) 0.0505(16) 0.0288(13) -0.0185(12) 0.0100(11) -0.0146(12) C13 0.0506(17) 0.065(2) 0.0291(14) -0.0066(14) 0.0135(13) -0.0152(15) C14 0.0342(14) 0.0593(18) 0.0428(16) -0.0292(14) 0.0188(12) -0.0123(13) C15 0.0331(14) 0.0389(15) 0.0482(16) -0.0251(13) 0.0117(12) -0.0051(11) N16 0.0323(11) 0.0282(11) 0.0355(11) -0.0111(9) 0.0089(9) -0.0016(9) C17 0.0482(18) 0.0460(18) 0.075(2) -0.0273(17) 0.0172(16) 0.0067(14) C18 0.0415(16) 0.0560(19) 0.0511(18) -0.0158(15) 0.0148(14) 0.0102(14) O19 0.0419(13) 0.0401(12) 0.0837(18) 0.0181(12) -0.0089(13) -0.0039(10) O20 0.0320(11) 0.0339(11) 0.0431(12) -0.0076(9) 0.0012(9) -0.0009(9) N21 0.0462(14) 0.0360(13) 0.0311(12) -0.0011(10) 0.0077(11) -0.0106(11) N22 0.0323(12) 0.0408(13) 0.0471(14) -0.0072(11) -0.0002(11) -0.0038(10) O23 0.0417(12) 0.0893(18) 0.0654(15) -0.0155(13) 0.0163(11) -0.0077(12) O24 0.0524(13) 0.0500(12) 0.0588(14) -0.0310(12) 0.0262(11) -0.0226(10) 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 O19 Co1 N11 172.86(10) . . O19 Co1 O24 88.09(12) . . N11 Co1 O24 98.67(11) . . O19 Co1 O20 84.58(12) . . N11 Co1 O20 88.83(10) . . O24 Co1 O20 171.66(9) . . O19 Co1 N1 104.55(11) . . N11 Co1 N1 73.63(9) . . O24 Co1 N1 87.41(10) . . O20 Co1 N1 98.27(9) . . O19 Co1 N16 109.40(11) . . N11 Co1 N16 73.05(8) . . O24 Co1 N16 90.63(9) . . O20 Co1 N16 88.07(9) . . N1 Co1 N16 145.91(8) . . C7 O4 C8 117.7(2) . . H1 O7 H2 106(3) . . C2 N1 N2 104.81(19) . . C2 N1 Co1 141.35(17) . . N2 N1 Co1 113.52(14) . . C6 N2 N1 116.94(18) . . C6 N2 C5 131.7(2) . . N1 N2 C5 111.34(19) . . C6 N3 C7 113.1(2) . . C12 N5 C10 131.5(2) . . C12 N5 N16 111.4(2) . . C10 N5 N16 117.10(19) . . N1 C2 C4 110.6(2) . . N1 C2 C3 121.7(2) . . C4 C2 C3 127.7(2) . . C2 C3 H3A 109.5 . . C2 C3 H3B 109.5 . . H3A C3 H3B 109.5 . . C2 C3 H3C 109.5 . . H3A C3 H3C 109.5 . . H3B C3 H3C 109.5 . . C5 C4 C2 108.2(2) . . C5 C4 H4 125.9 . . C2 C4 H4 125.9 . . C4 C5 N2 105.0(2) . . C4 C5 C18 130.4(2) . . N2 C5 C18 124.5(2) . . N3 C6 N11 125.9(2) . . N3 C6 N2 120.7(2) . . N11 C6 N2 113.4(2) . . O4 C7 N3 119.2(2) . . O4 C7 N9 113.3(2) . . N3 C7 N9 127.5(2) . . O4 C8 H8A 109.5 . . O4 C8 H8B 109.5 . . H8A C8 H8B 109.5 . . O4 C8 H8C 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . C10 N9 C7 112.7(2) . . N9 C10 N11 126.1(2) . . N9 C10 N5 121.3(2) . . N11 C10 N5 112.6(2) . . C6 N11 C10 114.7(2) . . C6 N11 Co1 122.28(16) . . C10 N11 Co1 122.95(16) . . C14 C12 N5 105.2(2) . . C14 C12 C13 130.7(2) . . N5 C12 C13 124.1(2) . . C12 C13 H13A 109.5 . . C12 C13 H13B 109.5 . . H13A C13 H13B 109.5 . . C12 C13 H13C 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . C12 C14 C15 108.0(2) . . C12 C14 H14 126.0 . . C15 C14 H14 126.0 . . N16 C15 C14 110.4(2) . . N16 C15 C17 120.5(3) . . C14 C15 C17 129.1(2) . . C15 N16 N5 105.0(2) . . C15 N16 Co1 140.19(19) . . N5 N16 Co1 112.98(14) . . C15 C17 H17A 109.5 . . C15 C17 H17B 109.5 . . H17A C17 H17B 109.5 . . C15 C17 H17C 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . C5 C18 H18A 109.5 . . C5 C18 H18B 109.5 . . H18A C18 H18B 109.5 . . C5 C18 H18C 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . Co1 O19 H3 124(3) . . Co1 O19 H19 109.5 . . H3 O19 H19 124.1 . . Co1 O20 H20B 114(3) . . Co1 O20 H20A 120(3) . . H20B O20 H20A 103(4) . . O1 N21 O3 123.7(3) . . O1 N21 O2 118.2(3) . . O3 N21 O2 117.8(2) . . O5 N22 O6 121.6(3) . . O5 N22 O23 120.1(2) . . O6 N22 O23 118.2(2) . . Co1 O24 H24B 125(3) . . Co1 O24 H24A 109.5 . . H24B O24 H24A 125.2 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O19 2.025(2) . Co1 N11 2.061(2) . Co1 O24 2.076(2) . Co1 O20 2.124(2) . Co1 N1 2.187(2) . Co1 N16 2.200(3) . O1 N21 1.203(3) . O2 N21 1.261(3) . O3 N21 1.224(3) . O4 C7 1.315(3) . O4 C8 1.458(4) . O5 N22 1.225(3) . O6 N22 1.239(3) . O7 H1 0.837(10) . O7 H2 0.841(10) . N1 C2 1.323(3) . N1 N2 1.390(3) . N2 C6 1.385(3) . N2 C5 1.390(3) . N3 C6 1.313(3) . N3 C7 1.334(3) . N5 C12 1.385(3) . N5 C10 1.389(3) . N5 N16 1.391(3) . C2 C4 1.409(4) . C2 C3 1.491(4) . C3 H3A 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . C4 C5 1.348(4) . C4 H4 0.9300 . C5 C18 1.484(4) . C6 N11 1.333(3) . C7 N9 1.343(3) . C8 H8A 0.9600 . C8 H8B 0.9600 . C8 H8C 0.9600 . N9 C10 1.313(3) . C10 N11 1.335(3) . C12 C14 1.351(4) . C12 C13 1.483(4) . C13 H13A 0.9600 . C13 H13B 0.9600 . C13 H13C 0.9600 . C14 C15 1.415(4) . C14 H14 0.9300 . C15 N16 1.321(3) . C15 C17 1.486(4) . C17 H17A 0.9600 . C17 H17B 0.9600 . C17 H17C 0.9600 . C18 H18A 0.9600 . C18 H18B 0.9600 . C18 H18C 0.9600 . O19 H3 0.80(4) . O19 H19 0.77(5) . O20 H20B 0.82(4) . O20 H20A 0.75(4) . N22 O23 1.249(3) . O24 H24B 0.79(4) . O24 H24A 0.75(4) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C2 N1 N2 C6 179.2(2) . . . . Co1 N1 N2 C6 4.4(2) . . . . C2 N1 N2 C5 0.8(3) . . . . Co1 N1 N2 C5 -174.05(15) . . . . N2 N1 C2 C4 -0.3(3) . . . . Co1 N1 C2 C4 172.1(2) . . . . N2 N1 C2 C3 -179.6(2) . . . . Co1 N1 C2 C3 -7.2(4) . . . . N1 C2 C4 C5 -0.3(3) . . . . C3 C2 C4 C5 179.0(3) . . . . C2 C4 C5 N2 0.7(3) . . . . C2 C4 C5 C18 -176.3(3) . . . . C6 N2 C5 C4 -179.1(2) . . . . N1 N2 C5 C4 -0.9(3) . . . . C6 N2 C5 C18 -1.9(4) . . . . N1 N2 C5 C18 176.3(2) . . . . C7 N3 C6 N11 0.1(4) . . . . C7 N3 C6 N2 -179.4(2) . . . . N1 N2 C6 N3 174.5(2) . . . . C5 N2 C6 N3 -7.5(4) . . . . N1 N2 C6 N11 -5.1(3) . . . . C5 N2 C6 N11 173.0(2) . . . . C8 O4 C7 N3 -0.9(4) . . . . C8 O4 C7 N9 -179.8(2) . . . . C6 N3 C7 O4 178.0(2) . . . . C6 N3 C7 N9 -3.3(4) . . . . O4 C7 N9 C10 -177.6(2) . . . . N3 C7 N9 C10 3.6(4) . . . . C7 N9 C10 N11 -0.8(3) . . . . C7 N9 C10 N5 -179.2(2) . . . . C12 N5 C10 N9 -7.9(4) . . . . N16 N5 C10 N9 174.0(2) . . . . C12 N5 C10 N11 173.4(2) . . . . N16 N5 C10 N11 -4.7(3) . . . . N3 C6 N11 C10 2.2(3) . . . . N2 C6 N11 C10 -178.32(19) . . . . N3 C6 N11 Co1 -176.04(18) . . . . N2 C6 N11 Co1 3.5(3) . . . . N9 C10 N11 C6 -1.8(3) . . . . N5 C10 N11 C6 176.76(19) . . . . N9 C10 N11 Co1 176.41(18) . . . . N5 C10 N11 Co1 -5.0(3) . . . . C10 N5 C12 C14 -178.9(2) . . . . N16 N5 C12 C14 -0.7(3) . . . . C10 N5 C12 C13 -1.1(4) . . . . N16 N5 C12 C13 177.1(2) . . . . N5 C12 C14 C15 0.6(3) . . . . C13 C12 C14 C15 -177.0(3) . . . . C12 C14 C15 N16 -0.3(3) . . . . C12 C14 C15 C17 178.9(3) . . . . C14 C15 N16 N5 -0.1(3) . . . . C17 C15 N16 N5 -179.4(2) . . . . C14 C15 N16 Co1 162.3(2) . . . . C17 C15 N16 Co1 -17.0(4) . . . . C12 N5 N16 C15 0.5(3) . . . . C10 N5 N16 C15 179.0(2) . . . . C12 N5 N16 Co1 -167.37(15) . . . . C10 N5 N16 Co1 11.1(2) . . . .