#------------------------------------------------------------------------------ #$Date: 2019-11-10 15:30:45 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225950 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515850.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_4515850 loop_ _publ_author_name 'Chapovetsky, Alon' 'Welborn, Matthew' 'Luna, John M.' 'Haiges, Ralf' 'Miller, 3rd, Thomas F' 'Marinescu, Smaranda C.' _publ_section_title ; Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction. ; _journal_issue 3 _journal_name_full 'ACS central science' _journal_page_first 397 _journal_page_last 404 _journal_paper_doi 10.1021/acscentsci.7b00607 _journal_volume 4 _journal_year 2018 _chemical_formula_moiety 'C25 H24 Co N10, 2(B F4)' _chemical_formula_sum 'C25 H24 B2 Co F8 N10' _chemical_formula_weight 697.09 _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 geom _cell_angle_alpha 72.461(8) _cell_angle_beta 79.742(8) _cell_angle_gamma 64.354(8) _cell_formula_units_Z 2 _cell_length_a 12.026(6) _cell_length_b 12.302(6) _cell_length_c 14.145(7) _cell_measurement_reflns_used 9840 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 28.1335 _cell_measurement_theta_min 2.3476 _cell_volume 1796.0(15) _computing_cell_refinement 'APEX2 v2014.11-0 (Bruker AXS, 2014)' _computing_data_collection 'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS, 2013)' _computing_publication_material 'SHELXTL XT 2014/4 (Bruker AXS, 2014)' _computing_structure_refinement 'SHELXTL XL 2014/7 (Bruker AXS, 2014)' _computing_structure_solution 'SHELXTL XT 2014/4 (Bruker AXS, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX II CCD' _diffrn_measurement_method 'omega- and phi-scans' _diffrn_radiation_monochromator 'TRIUMPH curved-crystal' _diffrn_radiation_type 'MoK\a ' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0928 _diffrn_reflns_av_unetI/netI 0.0690 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 30085 _diffrn_reflns_theta_full 24.71 _diffrn_reflns_theta_max 24.71 _diffrn_reflns_theta_min 1.88 _diffrn_source 'fine-focus tube' _exptl_absorpt_coefficient_mu 0.549 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5 (Bruker AXS, 2014)' _exptl_crystal_colour 'clear pale orange' _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_method 'not measured' _exptl_crystal_description blade _exptl_crystal_F_000 706 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.020 _refine_diff_density_max 1.038 _refine_diff_density_min -0.678 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 444 _refine_ls_number_reflns 6104 _refine_ls_number_restraints 480 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.1264 _refine_ls_R_factor_gt 0.0868 _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^)+(0.1322P)^2^+5.3242P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2252 _refine_ls_wR_factor_ref 0.2609 _reflns_number_gt 3971 _reflns_number_total 6104 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00607_si_002.cif _cod_data_source_block I _cod_database_code 4515850 _shelx_res_file ; TITL final_a.res in P-1 CELL 0.71073 12.0265 12.3017 14.1454 72.461 79.742 64.354 ZERR 2.000 0.0056 0.0058 0.0065 0.008 0.008 0.008 LATT 1 SFAC C H B N F Co UNIT 50 48 4 20 16 2 LIST 4 TEMP -173.150 OMIT 0 0 1 SIZE 0.020 0.140 0.180 SHEL 999 0.85 L.S. 5 0 75 BOND $H FMAP 2 PLAN 20 EADP F1 F1' EADP F2 F2' EADP F3 F3' EADP F4 F4' EADP F5 F5' EADP F6 F6' EADP F7 F7' EADP F8 F8' RIGU ABIN ACTA WGHT 0.132200 5.324200 FVAR 0.62389 0.81480 0.40005 MOLE 1 C1 1 0.450223 0.816290 -0.005981 11.00000 0.04748 0.02869 = 0.03117 -0.00325 -0.01127 -0.01153 C2 1 0.484853 0.878268 -0.099145 11.00000 0.07295 0.03519 = 0.02982 -0.00385 -0.00286 -0.02174 AFIX 43 H2 2 0.436821 0.904541 -0.154691 11.00000 -1.20000 AFIX 0 C3 1 0.589364 0.900343 -0.108730 11.00000 0.07686 0.04119 = 0.03453 -0.00804 0.00912 -0.03363 AFIX 43 H3 2 0.615310 0.940549 -0.171598 11.00000 -1.20000 AFIX 0 C4 1 0.655464 0.864669 -0.028338 11.00000 0.06197 0.04169 = 0.04503 -0.01472 0.00950 -0.02808 AFIX 43 H4 2 0.729019 0.877762 -0.034793 11.00000 -1.20000 AFIX 0 C5 1 0.613890 0.807695 0.065383 11.00000 0.04488 0.03270 = 0.04433 -0.01125 -0.00500 -0.01443 C6 1 0.618937 0.803966 0.237682 11.00000 0.04887 0.02962 = 0.03220 0.00056 -0.01129 -0.01147 C7 1 0.666980 0.855924 0.287036 11.00000 0.06909 0.04024 = 0.04532 0.00173 -0.02218 -0.02585 AFIX 43 H7 2 0.742159 0.864932 0.262387 11.00000 -1.20000 AFIX 0 C8 1 0.605827 0.894186 0.371332 11.00000 0.09416 0.04291 = 0.02296 0.00704 -0.01265 -0.03284 AFIX 43 H8 2 0.635679 0.932236 0.404321 11.00000 -1.20000 AFIX 0 C9 1 0.498724 0.874474 0.405626 11.00000 0.09541 0.03891 = 0.03851 -0.00561 -0.00690 -0.03069 AFIX 43 H9 2 0.451978 0.901572 0.462049 11.00000 -1.20000 AFIX 0 C10 1 0.459894 0.814445 0.356655 11.00000 0.06372 0.03059 = 0.02806 0.00058 -0.00369 -0.01655 C11 1 0.362249 0.667475 0.412396 11.00000 0.05402 0.03810 = 0.03363 -0.00625 -0.00785 -0.01424 C12 1 0.319999 0.612292 0.504221 11.00000 0.06493 0.05287 = 0.03107 -0.00805 -0.00265 -0.02361 AFIX 43 H12 2 0.284792 0.656416 0.554335 11.00000 -1.20000 AFIX 0 C13 1 0.330567 0.491600 0.520662 11.00000 0.06693 0.05493 = 0.02547 -0.00262 -0.00248 -0.03275 AFIX 43 H13 2 0.304664 0.450601 0.583178 11.00000 -1.20000 AFIX 0 C14 1 0.378917 0.431559 0.445658 11.00000 0.08136 0.04333 = 0.03033 -0.00034 -0.00850 -0.03471 AFIX 43 H14 2 0.387496 0.348406 0.455936 11.00000 -1.20000 AFIX 0 C15 1 0.415456 0.494653 0.353687 11.00000 0.05435 0.03620 = 0.03301 -0.00461 -0.01050 -0.01442 C16 1 0.418472 0.490257 0.182547 11.00000 0.04868 0.03117 = 0.02686 -0.00301 -0.00142 -0.01124 C17 1 0.387401 0.423230 0.135406 11.00000 0.07042 0.03672 = 0.03687 -0.00945 -0.00043 -0.02547 AFIX 43 H17 2 0.398341 0.339585 0.167015 11.00000 -1.20000 AFIX 0 C18 1 0.341041 0.479379 0.043209 11.00000 0.05859 0.05349 = 0.03984 -0.01599 0.00144 -0.02935 AFIX 43 H18 2 0.318233 0.435448 0.010663 11.00000 -1.20000 AFIX 0 C19 1 0.327518 0.601423 -0.002604 11.00000 0.04953 0.04916 = 0.03136 -0.00759 -0.00312 -0.02291 AFIX 43 H19 2 0.295675 0.642116 -0.066659 11.00000 -1.20000 AFIX 0 C20 1 0.361938 0.662142 0.048031 11.00000 0.03622 0.03567 = 0.02965 -0.00112 -0.00438 -0.01112 C21 1 0.251977 0.863063 -0.068403 11.00000 0.08369 0.07049 = 0.06060 0.00541 -0.03690 -0.01775 AFIX 137 H21A 2 0.230737 0.951335 -0.075008 11.00000 -1.50000 H21B 2 0.178564 0.845103 -0.044423 11.00000 -1.50000 H21C 2 0.281870 0.844290 -0.133175 11.00000 -1.50000 AFIX 0 C22 1 0.755451 0.480359 0.206565 11.00000 0.05679 0.03678 = 0.04454 -0.00726 -0.01638 -0.01190 C23 1 0.886153 0.405866 0.192132 11.00000 0.05515 0.05679 = 0.10754 -0.02239 -0.01420 -0.01033 AFIX 137 H23A 2 0.898829 0.364943 0.139078 11.00000 -1.50000 H23B 2 0.916598 0.342548 0.253866 11.00000 -1.50000 H23C 2 0.931340 0.459775 0.173701 11.00000 -1.50000 AFIX 0 C24 1 0.171089 0.912690 0.187853 11.00000 0.04631 0.04012 = 0.06837 -0.00875 -0.00790 -0.01130 C25 1 0.040346 0.993857 0.174567 11.00000 0.04387 0.07565 = 0.15591 -0.03364 -0.01983 -0.00205 AFIX 137 H25A 2 0.030842 1.080474 0.147045 11.00000 -1.50000 H25B 2 -0.006005 0.986182 0.238878 11.00000 -1.50000 H25C 2 0.008569 0.969318 0.128873 11.00000 -1.50000 AFIX 0 N1 4 0.513460 0.780639 0.075747 11.00000 0.03574 0.02328 = 0.03266 -0.00902 -0.00541 -0.00610 N2 4 0.675921 0.780799 0.147352 11.00000 0.04035 0.04758 = 0.04452 -0.01189 -0.00948 -0.01212 AFIX 43 H2A 2 0.757178 0.746610 0.142395 11.00000 -1.20000 AFIX 0 N3 4 0.517042 0.779963 0.273470 11.00000 0.04658 0.02557 = 0.02592 0.00208 -0.00821 -0.00895 N4 4 0.360849 0.784858 0.399289 11.00000 0.07134 0.03946 = 0.03721 -0.01371 0.00894 -0.01962 AFIX 43 H4A 2 0.293968 0.842588 0.419034 11.00000 -1.20000 AFIX 0 N5 4 0.408273 0.612016 0.336008 11.00000 0.04552 0.02750 = 0.02588 -0.00474 -0.00832 -0.00778 N6 4 0.460958 0.434293 0.277407 11.00000 0.06584 0.02336 = 0.03175 0.00044 -0.01176 -0.01380 AFIX 43 H6 2 0.518696 0.357961 0.289855 11.00000 -1.20000 AFIX 0 N7 4 0.407457 0.609431 0.139425 11.00000 0.03220 0.02850 = 0.02504 -0.00257 -0.00351 -0.00754 N8 4 0.350486 0.784663 0.003698 11.00000 0.05043 0.03982 = 0.03799 0.00232 -0.01738 -0.01545 N9 4 0.653215 0.539396 0.214133 11.00000 0.04734 0.03476 = 0.02749 -0.00547 -0.01050 -0.00842 N10 4 0.272916 0.850205 0.196369 11.00000 0.04075 0.03217 = 0.03923 -0.00543 -0.00123 -0.01077 CO1 6 0.460431 0.696394 0.206049 11.00000 0.04540 0.02876 = 0.02566 -0.00278 -0.00638 -0.01228 MOLE 2 B1 3 0.994891 0.733726 0.085218 11.00000 0.06762 0.06830 = 0.09959 -0.02701 0.00013 -0.02974 PART 1 F1 5 1.092745 0.737241 0.123203 21.00000 0.07399 0.12040 = 0.11010 -0.04512 0.00774 -0.04703 F2 5 1.023845 0.731209 -0.011902 21.00000 0.11158 0.12194 = 0.09518 -0.03221 0.00559 -0.05598 F3 5 0.975004 0.628277 0.138925 21.00000 0.13486 0.08238 = 0.13689 -0.01347 -0.01127 -0.05755 F4 5 0.891389 0.837169 0.090908 21.00000 0.06441 0.06980 = 0.14516 -0.03638 0.00662 -0.03047 PART 2 SAME F1 > F4 F1' 5 1.094726 0.691011 0.164732 -21.00000 0.07399 0.12040 = 0.11010 -0.04512 0.00774 -0.04703 F2' 5 1.062514 0.803172 0.009960 -21.00000 0.11158 0.12194 = 0.09518 -0.03221 0.00559 -0.05598 F3' 5 1.007277 0.636115 0.064751 -21.00000 0.13486 0.08238 = 0.13689 -0.01347 -0.01127 -0.05755 F4' 5 0.898207 0.807169 0.127727 -21.00000 0.06441 0.06980 = 0.14516 -0.03638 0.00662 -0.03047 PART 0 MOLE 3 B2 3 0.263959 0.871242 0.666418 11.00000 0.10166 0.06765 = 0.08831 -0.03551 0.02446 -0.04154 PART 1 F5 5 0.393331 0.827045 0.645972 31.00000 0.10384 0.04953 = 0.11702 -0.01993 0.01139 -0.02977 F6 5 0.222772 0.866522 0.569854 31.00000 0.14985 0.11775 = 0.08855 -0.04914 0.02575 -0.06189 F7 5 0.226302 0.792208 0.736190 31.00000 0.15859 0.10018 = 0.10425 -0.03928 0.03839 -0.08669 F8 5 0.206719 0.986734 0.660993 31.00000 0.09062 0.06656 = 0.07942 -0.02713 0.02106 -0.04064 PART 2 SAME F5 > F8 F5' 5 0.392999 0.834467 0.681131 -31.00000 0.10384 0.04953 = 0.11702 -0.01993 0.01139 -0.02977 F6' 5 0.267185 0.909391 0.555275 -31.00000 0.14985 0.11775 = 0.08855 -0.04914 0.02575 -0.06189 F7' 5 0.220948 0.787291 0.698589 -31.00000 0.15859 0.10018 = 0.10425 -0.03928 0.03839 -0.08669 F8' 5 0.197905 0.981374 0.689679 -31.00000 0.09062 0.06656 = 0.07942 -0.02713 0.02106 -0.04064 HKLF 4 REM final_a.res in P-1 REM R1 = 0.0868 for 3971 Fo > 4sig(Fo) and 0.1264 for all 6104 data REM 444 parameters refined using 480 restraints END WGHT 0.1322 5.3242 REM Highest difference peak 1.038, deepest hole -0.678, 1-sigma level 0.102 Q1 1 0.8343 0.6919 0.1697 11.00000 0.05 1.04 Q2 1 0.2471 0.9066 0.4248 11.00000 0.05 0.96 Q3 1 0.2637 0.8609 -0.2015 11.00000 0.05 0.86 Q4 1 0.9379 0.7438 -0.0452 11.00000 0.05 0.80 Q5 1 0.1503 0.8344 0.6375 11.00000 0.05 0.61 Q6 1 0.1014 1.0391 0.6516 11.00000 0.05 0.53 Q7 1 0.3578 0.7691 0.2132 11.00000 0.05 0.47 Q8 1 0.9693 0.8183 -0.0139 11.00000 0.05 0.46 Q9 1 0.5130 0.2979 0.3076 11.00000 0.05 0.46 Q10 1 0.3169 0.2023 0.3628 11.00000 0.05 0.46 Q11 1 0.3539 0.7974 0.6056 11.00000 0.05 0.45 Q12 1 0.4992 0.8807 0.0759 11.00000 0.05 0.44 Q13 1 0.9250 0.7789 0.0199 11.00000 0.05 0.44 Q14 1 0.5936 0.6357 0.2025 11.00000 0.05 0.43 Q15 1 0.4466 0.7999 0.2103 11.00000 0.05 0.42 Q16 1 0.0827 1.0593 0.0673 11.00000 0.05 0.41 Q17 1 0.4739 0.5961 0.1940 11.00000 0.05 0.39 Q18 1 0.3231 0.8043 0.4800 11.00000 0.05 0.38 Q19 1 0.1640 0.9444 0.6214 11.00000 0.05 0.38 Q20 1 0.2661 0.7954 0.6241 11.00000 0.05 0.38 ; _shelx_res_checksum 4887 _shelx_hkl_file ; -1 0 0 8365.86 441.66 -1 0 0 8051.49 441.66 -1 0 0 7033.10 441.76 1 0 0 7410.46 441.96 1 0 0 8006.60 445.46 1 0 0 8160.58 441.66 -2 0 0 2278.27 132.19 -2 0 0 2517.75 132.29 -2 0 0 2185.98 132.99 2 0 0 2263.77 133.09 2 0 0 2385.86 132.19 2 0 0 2429.86 132.39 -3 0 0 2333.77 126.29 -3 0 0 2019.20 127.49 3 0 0 2330.77 126.29 3 0 0 2184.48 127.79 3 0 0 2210.78 126.59 3 0 0 2324.47 126.39 -4 0 0 59.29 12.70 -4 0 0 63.39 10.00 4 0 0 56.59 10.10 4 0 0 62.79 9.00 4 0 0 71.09 13.30 -5 0 0 16.60 13.30 -5 0 0 11.10 5.00 5 0 0 2.90 4.80 5 0 0 15.70 14.10 -6 0 0 140.19 13.80 -6 0 0 126.99 23.20 6 0 0 177.08 25.10 6 0 0 113.99 13.60 6 0 0 141.99 12.80 -7 0 0 100.99 26.20 -7 0 0 132.29 14.20 7 0 0 107.09 27.00 7 0 0 135.19 13.30 7 0 0 113.49 14.40 -8 0 0 18.30 7.10 -8 0 0 24.50 20.40 8 0 0 31.80 19.60 8 0 0 17.40 6.80 8 0 0 12.20 6.20 -9 0 0 40.70 8.60 -9 0 0 63.09 23.60 9 0 0 28.30 8.40 9 0 0 90.49 23.50 -10 0 0 31.60 9.10 -10 0 0 57.99 27.20 10 0 0 64.69 26.60 10 0 0 17.50 9.40 -11 0 0 51.09 30.00 -11 0 0 29.30 10.00 11 0 0 1.90 10.30 11 0 0 59.29 30.30 -12 0 0 -7.10 10.70 -12 0 0 -24.20 31.80 12 0 0 7.20 32.20 12 0 0 -22.00 11.00 -13 0 0 3.10 12.10 -13 0 0 -21.20 34.80 13 0 0 -3.50 34.10 13 0 0 -3.00 11.90 14 0 0 65.89 37.80 14 0 0 25.70 18.50 13 -1 0 10.70 34.90 13 -1 0 -18.30 11.90 -13 1 0 10.00 12.40 12 -1 0 13.80 32.50 12 -1 0 6.40 11.20 -12 1 0 14.10 11.50 11 -1 0 -6.80 10.20 11 -1 0 -13.70 30.10 -11 1 0 -1.30 10.50 -11 1 0 -0.20 29.30 10 -1 0 29.10 9.70 10 -1 0 43.10 27.10 -10 1 0 54.79 27.40 -10 1 0 37.00 9.90 9 -1 0 282.47 23.60 9 -1 0 288.17 39.00 -9 1 0 293.17 24.00 -9 1 0 323.97 37.40 8 -1 0 235.58 33.40 8 -1 0 199.88 19.10 -8 1 0 211.08 19.50 -8 1 0 222.58 32.40 7 -1 0 119.59 13.60 7 -1 0 89.79 13.80 7 -1 0 100.59 20.10 -7 1 0 119.09 26.40 -7 1 0 107.39 14.40 6 -1 0 130.79 13.90 6 -1 0 125.19 26.50 6 -1 0 144.99 13.50 -6 1 0 147.79 14.50 -6 1 0 149.29 23.60 5 -1 0 1146.59 65.29 5 -1 0 1121.49 69.19 5 -1 0 1138.59 65.09 -5 1 0 1087.49 68.19 -5 1 0 1176.08 65.29 4 -1 0 1469.15 82.19 4 -1 0 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7.50 23.40 -7 -9 3 -16.20 25.20 -7 -9 3 -3.00 8.80 -7 -9 3 -18.40 10.80 6 9 -3 -2.40 10.00 6 9 -3 -7.30 8.80 -6 -9 3 -13.30 8.10 -6 -9 3 -4.70 20.30 -6 -9 3 9.00 10.10 -6 -9 3 11.70 23.60 5 9 -3 -1.70 10.50 5 9 -3 -14.80 8.00 -5 -9 3 -2.40 9.40 -5 -9 3 8.60 19.60 -5 -9 3 -0.50 7.40 -5 -9 3 -8.20 21.00 4 9 -3 29.40 8.50 -4 -9 3 26.60 9.80 -4 -9 3 83.09 22.90 -4 -9 3 55.39 19.80 -4 -9 3 24.20 19.80 3 9 -3 147.39 19.00 -3 -9 3 152.58 22.60 -3 -9 3 138.59 27.60 -3 -9 3 144.29 28.50 -3 -9 3 174.18 36.50 2 9 -3 226.08 20.70 -2 -9 3 190.08 23.90 -2 -9 3 225.18 38.80 -2 -9 3 207.18 29.60 -2 -9 3 215.58 19.60 -2 -9 3 226.08 35.40 1 9 -3 102.49 17.90 -1 -9 3 149.19 27.40 -1 -9 3 107.69 16.40 -1 -9 3 88.99 20.60 -1 -9 3 138.49 38.00 0 9 -3 2.40 8.90 0 -9 3 -15.20 10.40 0 -9 3 9.70 7.50 0 -9 3 2.00 5.80 0 -9 3 21.70 25.20 0 -9 3 -2.80 21.90 1 -9 3 -13.10 21.90 1 -9 3 3.80 11.10 1 -9 3 -6.60 7.80 1 -9 3 -1.60 26.40 1 -9 3 -5.60 5.60 -2 9 -3 30.60 11.60 2 -9 3 48.10 22.80 2 -9 3 23.90 8.70 2 -9 3 77.09 29.20 2 -9 3 23.20 11.50 -3 9 -3 2.10 12.20 3 -9 3 2.10 30.10 3 -9 3 13.40 8.80 3 -9 3 4.80 11.30 -4 9 -3 0.40 13.00 4 -9 3 11.40 32.00 4 -9 3 2.70 11.80 4 -9 3 10.30 9.20 -5 9 -3 11.50 13.90 5 -9 3 9.60 9.70 5 -9 3 3.70 33.90 -6 9 -3 -2.00 14.40 6 -9 3 -12.80 35.70 6 -9 3 9.20 10.40 14 8 -3 -6.70 13.60 -14 -8 3 -4.60 17.50 -14 -8 3 -31.60 40.60 13 8 -3 18.50 15.70 13 8 -3 -12.30 12.40 -13 -8 3 15.80 12.40 -13 -8 3 12.20 15.80 -13 -8 3 18.00 38.60 12 8 -3 22.90 13.00 12 8 -3 25.70 11.40 -12 -8 3 46.30 36.10 -12 -8 3 15.50 11.90 -12 -8 3 3.50 15.20 -12 -8 3 30.10 39.20 11 8 -3 29.70 12.80 11 8 -3 35.20 11.40 -11 -8 3 24.30 11.70 -11 -8 3 16.20 14.90 -11 -8 3 103.79 36.70 -11 -8 3 51.59 33.90 10 8 -3 103.49 20.40 10 8 -3 162.88 31.60 -10 -8 3 140.69 36.50 -10 -8 3 74.39 32.60 -10 -8 3 171.28 32.10 -10 -8 3 158.88 38.30 9 8 -3 9.90 11.80 9 8 -3 19.20 9.50 -9 -8 3 -5.90 10.30 -9 -8 3 22.70 30.50 -9 -8 3 -3.10 28.40 -9 -8 3 -2.60 13.50 8 8 -3 -2.90 10.40 8 8 -3 6.90 8.80 -8 -8 3 -6.80 25.30 -8 -8 3 -23.00 26.40 -8 -8 3 5.80 9.10 -8 -8 3 -5.30 12.50 7 8 -3 4.10 9.50 7 8 -3 9.00 8.70 -7 -8 3 3.80 20.20 -7 -8 3 10.90 10.20 -7 -8 3 -4.00 8.00 -7 -8 3 8.10 11.10 -7 -8 3 12.30 23.50 6 8 -3 16.90 8.00 6 8 -3 15.10 9.00 -6 -8 3 9.90 9.10 -6 -8 3 26.50 21.30 -6 -8 3 -7.70 10.50 -6 -8 3 6.90 17.90 -6 -8 3 2.20 7.40 5 8 -3 137.59 24.60 5 8 -3 91.89 16.60 -5 -8 3 116.89 30.10 -5 -8 3 118.99 24.10 -5 -8 3 63.89 20.20 4 8 -3 141.19 17.00 -4 -8 3 141.39 25.50 -4 -8 3 147.39 22.80 -4 -8 3 158.48 28.30 -4 -8 3 121.39 30.80 3 8 -3 5.40 6.90 -3 -8 3 22.90 17.30 -3 -8 3 -0.30 16.30 -3 -8 3 8.10 8.70 -3 -8 3 8.40 5.90 2 8 -3 7.90 6.80 -2 -8 3 14.20 6.40 -2 -8 3 -0.80 15.90 -2 -8 3 11.60 20.10 -2 -8 3 9.80 18.20 -2 -8 3 8.80 5.70 1 8 -3 295.67 22.10 -1 -8 3 295.77 21.40 -1 -8 3 272.57 30.40 -1 -8 3 232.88 24.50 -1 -8 3 310.67 35.70 -1 -8 3 250.17 36.60 0 8 -3 105.09 17.20 0 -8 3 110.19 22.00 0 -8 3 127.29 24.10 0 -8 3 113.99 15.70 0 -8 3 141.89 26.40 0 -8 3 98.79 18.70 1 -8 3 103.69 24.50 1 -8 3 90.19 15.50 1 -8 3 59.69 17.30 1 -8 3 81.29 21.10 -2 8 -3 -2.20 9.60 2 -8 3 1.20 9.60 2 -8 3 -40.10 19.30 2 -8 3 -12.00 24.30 2 -8 3 0.00 4.70 2 -8 3 9.40 7.60 -3 8 -3 5.00 10.50 3 -8 3 15.20 20.20 3 -8 3 57.79 26.80 3 -8 3 22.80 8.00 3 -8 3 9.40 10.10 4 -8 3 146.29 29.60 4 -8 3 132.59 18.90 4 -8 3 87.09 31.20 -5 8 -3 14.40 12.10 5 -8 3 56.89 32.50 5 -8 3 27.00 10.90 5 -8 3 23.50 9.30 -6 8 -3 25.10 12.80 6 -8 3 12.70 32.90 6 -8 3 18.70 9.80 -7 8 -3 -8.90 13.20 7 -8 3 -18.70 34.30 7 -8 3 -2.90 10.10 8 -8 3 5.80 10.90 8 -8 3 -33.70 36.50 14 7 -3 17.20 39.50 14 7 -3 -13.80 13.60 -14 -7 3 -19.50 39.00 -14 -7 3 -5.50 17.00 13 7 -3 -23.40 15.00 13 7 -3 -15.90 12.20 -13 -7 3 -11.80 15.90 -13 -7 3 -30.50 36.80 12 7 -3 20.70 11.30 12 7 -3 4.60 14.10 -12 -7 3 3.70 15.10 -12 -7 3 60.69 34.50 -12 -7 3 5.90 11.00 11 7 -3 13.40 10.30 11 7 -3 9.90 11.90 -11 -7 3 3.00 14.00 -11 -7 3 5.30 35.00 -11 -7 3 2.00 10.40 -11 -7 3 0.40 31.50 10 7 -3 17.50 11.30 10 7 -3 5.80 9.80 -10 -7 3 -12.90 29.20 -10 -7 3 2.30 10.10 -10 -7 3 5.10 13.00 -10 -7 3 -0.60 30.80 9 7 -3 42.50 11.00 9 7 -3 37.40 9.30 -9 -7 3 29.40 12.50 -9 -7 3 58.99 29.00 -9 -7 3 26.90 9.30 -9 -7 3 45.30 26.40 8 7 -3 20.20 8.10 8 7 -3 12.90 10.30 -8 -7 3 2.40 11.60 -8 -7 3 -2.90 8.40 -8 -7 3 7.30 24.80 -8 -7 3 -3.20 23.80 7 7 -3 7.10 7.60 7 7 -3 4.90 9.00 -7 -7 3 29.80 21.70 -7 -7 3 -10.40 10.30 -7 -7 3 -3.00 7.40 -7 -7 3 13.90 20.30 6 7 -3 494.45 31.20 6 7 -3 472.35 35.50 -6 -7 3 443.26 38.50 -6 -7 3 408.26 35.40 -6 -7 3 500.75 43.00 -6 -7 3 519.75 36.20 -6 -7 3 509.55 41.40 5 7 -3 415.16 30.80 5 7 -3 382.46 26.20 -5 -7 3 392.76 36.10 -5 -7 3 332.87 33.60 -5 -7 3 365.56 30.20 -5 -7 3 404.76 30.80 -5 -7 3 351.96 36.50 4 7 -3 126.09 15.00 4 7 -3 143.59 23.90 -4 -7 3 96.59 26.00 -4 -7 3 135.79 27.40 -4 -7 3 93.19 21.40 -4 -7 3 102.49 20.40 3 7 -3 4.30 5.70 -3 -7 3 22.80 15.50 -3 -7 3 16.70 5.50 -3 -7 3 21.80 15.50 -3 -7 3 14.80 7.20 2 7 -3 12.60 5.90 -2 -7 3 10.70 5.10 -2 -7 3 13.70 7.50 -2 -7 3 28.60 15.90 -2 -7 3 19.30 5.90 -2 -7 3 28.80 14.70 1 7 -3 27.20 6.40 -1 -7 3 11.70 5.20 -1 -7 3 6.50 8.00 -1 -7 3 25.40 19.10 -1 -7 3 36.20 17.60 -1 -7 3 20.20 5.80 0 7 -3 7.10 6.90 0 -7 3 -0.50 5.90 0 -7 3 -10.30 7.90 0 -7 3 -5.90 4.70 0 -7 3 -0.70 19.00 0 -7 3 -4.80 16.60 -1 7 -3 61.79 14.40 1 -7 3 38.90 8.80 1 -7 3 60.59 15.30 1 -7 3 19.80 20.00 1 -7 3 35.20 6.80 1 -7 3 23.50 17.80 -2 7 -3 63.49 16.70 2 -7 3 85.09 15.30 2 -7 3 91.39 24.30 2 -7 3 89.39 15.00 2 -7 3 80.19 19.40 2 -7 3 123.69 22.70 -3 7 -3 1.10 8.50 3 -7 3 11.00 7.00 3 -7 3 22.20 22.40 3 -7 3 21.30 8.70 3 -7 3 21.90 18.40 -4 7 -3 14.60 9.90 4 -7 3 24.30 8.00 4 -7 3 14.10 9.30 4 -7 3 29.40 25.10 -5 7 -3 188.38 23.80 5 -7 3 204.38 41.70 5 -7 3 223.78 29.00 5 -7 3 181.28 21.00 -6 7 -3 7.00 11.30 6 -7 3 15.40 9.40 6 -7 3 11.70 30.90 -7 7 -3 29.40 12.70 7 -7 3 20.30 33.50 7 -7 3 82.89 20.20 -8 7 -3 46.20 13.40 8 -7 3 41.10 11.10 8 -7 3 50.79 35.90 9 -7 3 76.99 38.50 9 -7 3 38.60 11.70 14 6 -3 2.70 13.90 14 6 -3 28.90 40.10 -14 -6 3 1.70 17.60 -14 -6 3 32.90 39.10 13 6 -3 -12.00 12.50 13 6 -3 -26.30 13.80 13 6 -3 63.29 36.50 -13 -6 3 4.80 16.30 -13 -6 3 -1.40 36.60 12 6 -3 20.40 13.90 12 6 -3 29.80 11.50 -12 -6 3 27.00 33.90 -12 -6 3 19.50 10.30 -12 -6 3 8.10 15.00 11 6 -3 29.40 13.10 11 6 -3 36.50 10.40 -11 -6 3 24.80 9.90 -11 -6 3 9.80 14.00 -11 -6 3 64.09 31.60 10 6 -3 32.80 11.00 10 6 -3 75.39 17.90 -10 -6 3 71.39 31.00 -10 -6 3 37.50 28.50 -10 -6 3 6.60 12.70 -10 -6 3 22.10 9.40 9 6 -3 -4.50 9.80 9 6 -3 4.70 8.50 -9 -6 3 -8.00 24.40 -9 -6 3 -10.70 8.00 -9 -6 3 -20.40 11.10 -9 -6 3 5.80 25.80 8 6 -3 162.98 17.90 -8 -6 3 135.39 30.20 -8 -6 3 182.28 34.70 -8 -6 3 126.69 25.90 -8 -6 3 192.18 39.80 7 6 -3 264.77 21.20 7 6 -3 272.97 28.80 -7 -6 3 292.57 34.50 -7 -6 3 275.17 26.90 -7 -6 3 241.98 31.40 -7 -6 3 258.97 37.20 6 6 -3 9.40 7.30 6 6 -3 12.90 6.30 -6 -6 3 -2.10 7.80 -6 -6 3 0.60 8.20 -6 -6 3 -3.10 18.00 -6 -6 3 1.80 6.00 -6 -6 3 6.30 17.60 5 6 -3 92.69 13.10 5 6 -3 86.49 18.60 -5 -6 3 69.39 23.20 -5 -6 3 102.69 18.90 -5 -6 3 86.79 20.00 -5 -6 3 81.79 19.20 -5 -6 3 61.59 16.30 4 6 -3 551.64 31.80 4 6 -3 513.75 35.20 -4 -6 3 505.85 36.50 -4 -6 3 518.25 34.70 -4 -6 3 547.85 38.70 -4 -6 3 509.35 39.50 -4 -6 3 487.85 34.50 3 6 -3 9.80 6.90 3 6 -3 4.70 5.40 -3 -6 3 26.70 14.50 -3 -6 3 18.30 6.30 -3 -6 3 22.90 14.00 -3 -6 3 15.40 4.80 2 6 -3 451.25 29.60 -2 -6 3 485.65 34.50 -2 -6 3 480.95 31.40 -2 -6 3 491.15 32.70 -2 -6 3 454.95 29.40 -2 -6 3 481.85 37.40 1 6 -3 843.32 50.79 1 6 -3 811.22 50.09 -1 -6 3 872.81 53.19 -1 -6 3 883.51 51.89 -1 -6 3 888.41 54.29 -1 -6 3 882.21 56.69 -1 -6 3 880.41 50.69 -1 -6 3 903.41 56.69 0 6 -3 329.37 22.30 0 -6 3 350.16 32.90 0 -6 3 337.67 33.10 0 -6 3 355.66 24.40 0 -6 3 356.96 28.20 0 -6 3 334.57 22.80 -1 6 -3 1.50 5.70 1 -6 3 -2.10 5.00 1 -6 3 -3.60 14.70 1 -6 3 -1.80 5.30 1 -6 3 0.90 6.90 1 -6 3 10.10 17.10 1 -6 3 -0.90 4.00 -2 6 -3 -0.80 6.40 2 -6 3 20.70 15.30 2 -6 3 -4.20 5.70 2 -6 3 -0.20 18.20 2 -6 3 0.30 7.00 2 -6 3 -5.20 5.50 2 -6 3 -0.40 3.90 -3 6 -3 -2.30 7.10 3 -6 3 4.20 6.50 3 -6 3 -1.90 7.60 3 -6 3 3.40 6.40 3 -6 3 -1.60 15.30 3 -6 3 4.50 19.70 -4 6 -3 18.30 8.30 4 -6 3 18.90 21.90 4 -6 3 10.60 8.00 4 -6 3 14.40 7.30 4 -6 3 8.10 15.50 -5 6 -3 24.70 9.50 5 -6 3 15.10 8.20 5 -6 3 4.40 24.40 -6 6 -3 -13.40 9.80 6 -6 3 -11.10 27.90 6 -6 3 -5.90 8.40 -7 6 -3 39.90 11.60 7 -6 3 47.10 10.00 7 -6 3 73.29 30.70 -8 6 -3 33.20 12.20 8 -6 3 38.80 33.00 8 -6 3 41.40 10.50 -9 6 -3 47.40 13.30 9 -6 3 20.50 35.90 9 -6 3 32.50 11.30 10 -6 3 63.99 38.70 10 -6 3 30.80 11.80 14 5 -3 -24.60 13.60 14 5 -3 19.10 41.20 -14 -5 3 11.90 38.10 -14 -5 3 -6.50 18.50 13 5 -3 68.79 37.10 13 5 -3 -10.90 12.70 13 5 -3 -28.80 20.50 -13 -5 3 -2.60 16.60 -13 -5 3 -23.30 35.10 12 5 -3 103.19 33.80 12 5 -3 3.60 13.00 12 5 -3 32.50 11.60 -12 -5 3 27.50 15.70 -12 -5 3 28.80 32.60 11 5 -3 44.60 13.10 11 5 -3 99.99 26.80 11 5 -3 84.99 19.70 -11 -5 3 73.89 31.20 -11 -5 3 107.59 27.00 -11 -5 3 40.60 14.30 10 5 -3 49.40 12.20 10 5 -3 43.10 9.60 -10 -5 3 83.79 27.50 -10 -5 3 46.10 12.90 -10 -5 3 44.40 9.10 9 5 -3 77.39 25.90 9 5 -3 106.29 16.40 -9 -5 3 106.99 24.30 -9 -5 3 147.49 41.50 -9 -5 3 109.29 25.70 8 5 -3 133.59 16.90 8 5 -3 113.09 24.20 -8 -5 3 96.89 23.10 -8 -5 3 165.48 36.00 -8 -5 3 124.59 28.00 -8 -5 3 127.29 32.50 7 5 -3 58.39 14.00 -7 -5 3 90.39 24.60 -7 -5 3 57.39 19.50 -7 -5 3 73.59 19.80 -7 -5 3 47.80 20.20 6 5 -3 6.80 5.80 -6 -5 3 -0.40 15.80 -6 -5 3 -6.10 7.80 -6 -5 3 -4.20 5.60 -6 -5 3 5.50 16.70 5 5 -3 30.70 5.80 5 5 -3 21.10 6.40 -5 -5 3 18.30 5.20 -5 -5 3 19.30 6.80 -5 -5 3 25.80 7.10 -5 -5 3 26.20 15.70 -5 -5 3 28.00 15.10 4 5 -3 285.17 21.40 4 5 -3 241.98 17.90 -4 -5 3 225.38 26.90 -4 -5 3 224.68 24.70 -4 -5 3 218.28 26.90 3 5 -3 417.06 26.80 3 5 -3 403.06 30.00 -3 -5 3 450.65 31.10 -3 -5 3 449.26 29.50 -3 -5 3 441.26 34.40 -3 -5 3 440.56 33.20 -3 -5 3 433.26 29.40 -2 -5 3 8.10 4.40 -2 -5 3 21.70 12.70 -2 -5 3 12.90 5.80 -2 -5 3 21.60 13.70 -2 -5 3 10.00 4.70 1 5 -3 106.39 12.50 -1 -5 3 77.79 19.80 -1 -5 3 132.79 23.30 -1 -5 3 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29.60 8 -5 3 3.70 9.80 -9 5 -3 5.50 12.00 9 -5 3 -7.80 31.40 9 -5 3 -7.20 10.40 -10 5 -3 4.80 12.80 10 -5 3 -6.30 10.90 10 -5 3 -28.00 34.40 14 4 -3 55.89 41.10 14 4 -3 4.10 13.60 -14 -4 3 -6.60 18.70 -14 -4 3 16.20 38.20 13 4 -3 -15.00 37.80 13 4 -3 -1.20 12.50 -13 -4 3 -29.80 34.80 -13 -4 3 -8.70 17.00 12 4 -3 2.80 11.70 12 4 -3 45.40 33.40 -12 -4 3 -1.20 15.80 -12 -4 3 15.10 32.00 11 4 -3 -19.10 12.00 11 4 -3 -5.60 10.20 11 4 -3 34.40 29.50 -11 -4 3 9.90 14.20 -11 -4 3 4.20 29.40 10 4 -3 14.10 9.00 10 4 -3 7.70 11.10 10 4 -3 36.10 22.50 -10 -4 3 18.30 26.60 -10 -4 3 -10.90 12.10 -10 -4 3 9.70 7.70 9 4 -3 0.40 7.90 9 4 -3 3.20 10.00 -9 -4 3 12.60 7.10 -9 -4 3 -18.70 10.30 -9 -4 3 12.20 23.40 8 4 -3 17.70 8.50 8 4 -3 14.30 6.90 -8 -4 3 21.50 6.50 -8 -4 3 3.10 9.00 -8 -4 3 51.59 22.50 -8 -4 3 26.60 20.40 7 4 -3 56.19 13.00 -7 -4 3 60.69 18.90 -7 -4 3 59.89 19.40 6 4 -3 7.50 5.40 6 4 -3 5.20 6.00 -6 -4 3 -0.40 6.70 -6 -4 3 4.60 4.70 -6 -4 3 9.00 15.10 -6 -4 3 18.10 16.60 5 4 -3 51.59 11.30 5 4 -3 66.69 17.90 -5 -4 3 32.40 7.40 -5 -4 3 40.30 15.60 -5 -4 3 39.10 15.10 -5 -4 3 69.19 15.20 4 4 -3 2277.37 134.79 4 4 -3 2332.07 133.89 -4 -4 3 2310.67 134.59 -4 -4 3 2351.36 135.09 -4 -4 3 2450.85 136.69 -4 -4 3 2345.87 137.29 -4 -4 3 2487.55 135.19 3 4 -3 4135.39 235.48 3 4 -3 4042.80 236.08 -3 -4 3 4292.47 237.48 -3 -4 3 4253.27 236.18 -3 -4 3 4162.08 235.98 -3 -4 3 4068.59 238.08 -3 -4 3 4262.87 236.28 2 4 -3 2536.35 142.39 2 4 -3 2634.14 143.59 -2 -4 3 2536.75 145.39 -2 -4 3 2554.54 142.99 -2 -4 3 2558.64 143.29 -2 -4 3 2359.26 143.29 -2 -4 3 2445.76 144.39 1 4 -3 4.60 4.60 -1 -4 3 18.70 12.00 -1 -4 3 10.80 4.40 -1 -4 3 22.40 14.10 -1 -4 3 27.20 11.90 0 4 -3 150.48 12.30 0 -4 3 162.48 14.80 0 -4 3 153.08 20.80 0 -4 3 153.78 13.50 0 -4 3 166.38 12.80 0 -4 3 133.29 22.40 0 -4 3 144.99 22.30 0 -4 3 177.58 18.60 -1 4 -3 12.50 4.70 1 -4 3 8.80 11.60 1 -4 3 6.20 4.50 1 -4 3 -2.00 4.50 1 -4 3 -3.00 13.80 -2 4 -3 64.39 11.40 2 -4 3 67.99 13.00 2 -4 3 55.89 15.40 2 -4 3 59.69 15.30 2 -4 3 50.39 10.70 2 -4 3 51.59 10.90 -3 4 -3 8.90 5.60 3 -4 3 4.00 5.40 3 -4 3 7.10 15.80 3 -4 3 4.60 5.10 3 -4 3 8.00 5.10 3 -4 3 6.00 11.30 -4 4 -3 3.10 6.20 4 -4 3 7.30 5.60 4 -4 3 -0.60 5.50 4 -4 3 4.30 17.20 4 -4 3 6.50 11.00 -5 4 -3 -1.50 7.00 5 -4 3 4.70 6.50 5 -4 3 -0.30 19.00 5 -4 3 3.60 6.40 -6 4 -3 106.39 17.40 6 -4 3 105.89 16.30 6 -4 3 100.49 22.70 6 -4 3 101.39 16.40 -7 4 -3 202.78 21.70 7 -4 3 194.18 37.40 7 -4 3 211.18 20.30 7 -4 3 193.48 20.20 -8 4 -3 96.09 20.80 8 -4 3 74.79 29.10 8 -4 3 111.79 19.00 8 -4 3 103.89 18.60 -9 4 -3 7.80 11.70 9 -4 3 11.70 9.40 9 -4 3 15.70 30.30 -10 4 -3 -0.80 12.00 10 -4 3 -1.30 10.00 10 -4 3 -37.70 32.10 -11 4 -3 -2.80 13.10 11 -4 3 -15.10 35.10 11 -4 3 3.60 11.00 14 3 -3 1.60 13.20 14 3 -3 35.70 38.90 -14 -3 3 45.20 37.40 -14 -3 3 4.00 19.10 13 3 -3 27.30 13.00 13 3 -3 54.49 35.90 -13 -3 3 28.10 17.20 -13 -3 3 30.80 35.40 12 3 -3 88.39 35.60 12 3 -3 33.00 11.60 -12 -3 3 77.59 33.40 -12 -3 3 15.80 15.60 11 3 -3 8.60 30.70 -11 -3 3 32.50 29.10 -11 -3 3 -21.00 14.30 10 3 -3 27.80 9.40 10 3 -3 67.19 19.80 10 3 -3 13.00 11.30 10 3 -3 151.98 37.10 -10 -3 3 17.20 12.60 -10 -3 3 31.60 26.50 9 3 -3 165.08 35.20 9 3 -3 86.19 17.50 9 3 -3 114.09 32.60 9 3 -3 96.69 25.00 -9 -3 3 92.29 21.10 -9 -3 3 104.09 25.30 8 3 -3 151.28 16.90 8 3 -3 163.88 30.90 -8 -3 3 156.68 21.10 -8 -3 3 153.38 31.10 -8 -3 3 104.59 27.30 7 3 -3 568.04 35.60 7 3 -3 555.64 39.30 -7 -3 3 559.94 40.70 -7 -3 3 610.24 37.60 -7 -3 3 627.84 44.00 6 3 -3 14.70 5.50 6 3 -3 51.79 18.20 -6 -3 3 26.20 16.10 -6 -3 3 18.40 16.60 -6 -3 3 10.80 6.60 -6 -3 3 12.30 4.40 5 3 -3 49.10 16.90 5 3 -3 43.90 6.10 -5 -3 3 78.39 19.70 -5 -3 3 65.89 15.00 -5 -3 3 69.09 15.70 4 3 -3 79.89 11.50 -4 -3 3 111.69 13.60 -4 -3 3 110.59 23.10 -4 -3 3 118.39 22.40 3 3 -3 876.31 50.89 3 3 -3 894.41 52.59 -3 -3 3 883.51 55.79 -3 -3 3 939.91 52.89 -3 -3 3 865.21 51.59 -3 -3 3 868.41 55.09 -3 -3 3 869.51 53.39 2 3 -3 1851.51 106.19 2 3 -3 1806.62 107.09 -2 -3 3 1841.02 107.29 -2 -3 3 1898.51 106.69 -2 -3 3 1962.70 109.49 -2 -3 3 1905.01 108.69 -2 -3 3 1881.11 107.19 1 3 -3 125.69 16.60 1 3 -3 144.49 11.80 -1 -3 3 134.99 12.20 -1 -3 3 183.38 16.20 -1 -3 3 150.28 19.70 -1 -3 3 169.28 21.70 0 3 -3 742.23 44.90 0 -3 3 774.72 49.10 0 -3 3 784.02 44.90 0 -3 3 819.52 45.10 0 -3 3 782.42 48.60 0 -3 3 769.32 46.50 0 -3 3 795.42 48.50 0 -3 3 765.82 45.60 -1 3 -3 1916.71 114.79 1 -3 3 1980.20 116.89 1 -3 3 1949.30 116.39 1 -3 3 2070.49 114.89 1 -3 3 2056.99 116.69 1 -3 3 2047.90 114.59 1 -3 3 2077.79 114.59 1 -3 3 2076.69 115.39 -2 3 -3 2478.25 142.69 2 -3 3 2436.26 144.29 2 -3 3 2593.64 144.59 2 -3 3 2527.95 142.59 2 -3 3 2428.36 142.59 2 -3 3 2656.43 142.59 -3 3 -3 389.76 24.60 -3 3 -3 291.17 27.70 3 -3 3 388.56 24.00 3 -3 3 402.06 24.00 3 -3 3 411.26 31.10 3 -3 3 372.96 28.20 -4 3 -3 83.39 12.80 4 -3 3 46.10 11.80 4 -3 3 65.09 11.50 4 -3 3 80.69 16.10 -5 3 -3 28.30 6.60 5 -3 3 11.20 16.80 5 -3 3 15.70 5.80 5 -3 3 10.40 5.60 -6 3 -3 16.10 7.40 6 -3 3 -2.50 18.80 6 -3 3 5.00 6.50 6 -3 3 10.20 6.50 -7 3 -3 25.90 8.80 7 -3 3 20.50 7.50 7 -3 3 15.10 7.60 7 -3 3 3.40 21.30 -8 3 -3 7.70 9.70 8 -3 3 15.20 24.60 8 -3 3 7.30 8.20 8 -3 3 20.40 8.50 -9 3 -3 -18.00 10.40 9 -3 3 1.20 9.30 9 -3 3 0.10 9.20 9 -3 3 -18.10 27.80 -10 3 -3 58.59 12.50 10 -3 3 86.79 19.60 10 -3 3 86.69 32.30 10 -3 3 45.00 10.60 -11 3 -3 8.90 12.80 11 -3 3 -0.30 33.30 11 -3 3 23.90 10.80 -12 3 -3 25.70 13.80 12 -3 3 54.09 37.30 12 -3 3 0.70 11.50 14 2 -3 24.90 38.60 14 2 -3 -16.40 13.40 -14 -2 3 -14.60 37.00 -14 -2 3 -19.80 19.10 13 2 -3 -2.00 12.20 13 2 -3 -20.00 36.20 -13 -2 3 24.70 34.80 -13 -2 3 3.40 17.80 12 2 -3 22.30 32.70 12 2 -3 -0.70 11.40 -12 -2 3 -5.90 15.40 -12 -2 3 -6.30 31.90 11 2 -3 11.50 11.70 11 2 -3 21.60 10.50 11 2 -3 59.29 32.00 -11 -2 3 87.89 30.30 -11 -2 3 27.20 14.30 10 2 -3 36.80 27.20 -10 -2 3 17.80 26.60 9 2 -3 24.20 10.80 9 2 -3 25.10 17.10 9 2 -3 41.80 23.50 9 2 -3 20.60 8.30 -9 -2 3 104.09 29.50 -9 -2 3 37.00 23.50 8 2 -3 441.26 39.00 8 2 -3 417.96 35.70 8 2 -3 414.66 34.50 -8 -2 3 454.15 39.70 -8 -2 3 408.46 36.50 7 2 -3 143.99 15.70 7 2 -3 177.88 22.90 7 2 -3 161.98 26.40 -7 -2 3 153.78 24.80 -7 -2 3 159.98 18.80 -7 -2 3 172.08 27.90 6 2 -3 830.92 50.89 6 2 -3 818.92 53.19 6 2 -3 786.12 47.90 -6 -2 3 837.22 50.99 -6 -2 3 836.22 49.00 -6 -2 3 798.32 53.49 5 2 -3 278.07 18.80 -5 -2 3 258.77 27.70 -5 -2 3 230.18 24.80 -5 -2 3 310.27 21.00 4 2 -3 346.87 22.50 -4 -2 3 402.76 23.90 -4 -2 3 318.57 31.30 -4 -2 3 307.57 29.00 -4 -2 3 352.16 27.30 3 2 -3 55.09 8.60 3 2 -3 42.30 13.90 -3 -2 3 56.09 12.60 -3 -2 3 30.40 5.80 -3 -2 3 43.30 12.70 2 2 -3 202.98 12.40 2 2 -3 173.08 17.20 -2 -2 3 162.68 14.60 -2 -2 3 173.58 20.70 -2 -2 3 188.68 21.40 -2 -2 3 165.98 18.00 1 2 -3 32.80 10.90 1 2 -3 13.40 3.30 -1 -2 3 11.30 4.30 -1 -2 3 15.40 10.80 -1 -2 3 11.20 3.30 -1 -2 3 19.80 10.50 -1 -2 3 10.80 4.30 0 2 -3 42.10 7.60 0 -2 3 21.10 4.50 0 -2 3 35.10 7.60 0 -2 3 29.30 7.50 0 -2 3 20.50 4.90 0 -2 3 41.40 11.90 0 -2 3 37.80 10.10 0 -2 3 39.90 11.50 0 -2 3 46.80 10.90 -1 2 -3 506.15 28.80 1 -2 3 481.75 31.90 1 -2 3 463.75 32.70 1 -2 3 449.76 32.00 1 -2 3 488.05 28.30 1 -2 3 434.76 28.80 1 -2 3 496.85 28.10 -2 2 -3 57.59 9.70 2 -2 3 46.10 8.90 2 -2 3 39.50 12.60 2 -2 3 40.80 9.70 2 -2 3 62.59 16.90 3 -2 3 722.43 41.70 3 -2 3 734.33 42.00 3 -2 3 690.73 43.90 3 -2 3 713.83 45.40 -4 2 -3 1031.90 58.89 -4 2 -3 848.22 61.59 4 -2 3 1037.20 58.59 4 -2 3 1095.09 62.09 4 -2 3 1060.89 58.49 -5 2 -3 699.43 41.00 -5 2 -3 594.64 44.80 5 -2 3 691.63 45.70 5 -2 3 730.73 40.50 5 -2 3 675.93 40.40 -6 2 -3 265.07 21.60 -6 2 -3 265.67 29.60 6 -2 3 293.97 20.60 6 -2 3 303.47 20.90 6 -2 3 269.47 30.80 -7 2 -3 18.30 7.80 -7 2 -3 21.70 20.50 7 -2 3 8.10 6.80 7 -2 3 23.80 19.70 7 -2 3 1.40 7.30 -8 2 -3 127.69 32.80 -8 2 -3 102.79 19.00 8 -2 3 125.89 17.40 8 -2 3 82.99 17.40 8 -2 3 87.29 23.70 -9 2 -3 -9.70 27.10 -9 2 -3 -0.90 10.00 9 -2 3 -4.90 8.80 9 -2 3 -8.00 9.30 9 -2 3 -4.30 25.00 -10 2 -3 -11.90 29.50 -10 2 -3 -4.80 11.20 10 -2 3 29.50 29.10 10 -2 3 -10.20 10.10 10 -2 3 9.30 10.00 -11 2 -3 -0.30 12.20 11 -2 3 6.70 31.00 11 -2 3 -3.30 10.50 11 -2 3 -2.10 10.80 -12 2 -3 -6.50 12.70 12 -2 3 0.60 11.70 12 -2 3 -18.40 33.70 14 1 -3 37.10 41.90 13 1 -3 0.10 12.60 13 1 -3 21.00 37.00 -13 -1 3 -10.70 17.60 -13 -1 3 24.60 34.70 12 1 -3 -0.40 11.20 12 1 -3 20.30 32.90 -12 -1 3 31.30 32.20 -12 -1 3 12.60 16.10 11 1 -3 -7.70 10.30 11 1 -3 49.80 30.20 11 1 -3 -15.70 11.50 -11 -1 3 3.00 14.40 -11 -1 3 12.00 29.40 10 1 -3 6.30 26.00 10 1 -3 -3.00 9.00 -10 -1 3 -11.80 12.50 -10 -1 3 -22.40 26.40 9 1 -3 -7.70 8.90 9 1 -3 -5.40 7.80 9 1 -3 -2.70 23.60 9 1 -3 0.40 16.00 -9 -1 3 -11.00 10.80 -9 -1 3 -1.20 23.50 8 1 -3 5.00 7.00 8 1 -3 -4.40 9.80 8 1 -3 8.60 21.70 8 1 -3 11.60 14.70 -8 -1 3 4.30 20.50 7 1 -3 74.09 19.10 7 1 -3 81.99 22.60 -7 -1 3 54.39 19.20 6 1 -3 283.87 25.50 6 1 -3 277.77 20.60 6 1 -3 261.07 25.90 6 1 -3 280.37 20.30 6 1 -3 307.07 29.00 -6 -1 3 308.97 26.00 -6 -1 3 296.27 29.30 5 1 -3 55.59 17.80 -5 -1 3 9.30 14.40 4 1 -3 102.69 20.30 4 1 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26.50 6.20 1 -8 5 29.00 7.90 1 -8 5 52.99 22.50 2 -8 5 9.20 7.90 2 -8 5 10.70 6.10 2 -8 5 20.50 9.80 2 -8 5 36.40 22.00 2 -8 5 61.19 28.70 -3 8 -5 29.80 10.60 3 -8 5 13.30 10.00 3 -8 5 63.39 30.00 3 -8 5 10.90 8.50 4 -8 5 83.09 32.40 4 -8 5 118.29 27.60 -5 8 -5 2.20 12.50 5 -8 5 13.00 9.20 5 -8 5 2.70 32.90 -6 8 -5 3.40 13.00 6 -8 5 -0.70 34.20 6 -8 5 5.20 9.60 -7 8 -5 6.00 13.80 7 -8 5 -8.00 36.70 7 -8 5 8.50 10.70 13 7 -5 -28.70 16.10 13 7 -5 -2.70 13.10 -13 -7 5 13.60 39.80 -13 -7 5 -2.20 17.40 12 7 -5 3.80 12.30 12 7 -5 5.80 15.50 12 7 -5 3.60 36.60 -12 -7 5 21.00 11.70 -12 -7 5 18.80 16.50 -12 -7 5 9.30 37.40 11 7 -5 13.30 13.00 11 7 -5 22.90 11.10 -11 -7 5 53.19 35.40 -11 -7 5 26.90 15.50 -11 -7 5 23.50 11.70 10 7 -5 127.59 31.20 10 7 -5 100.49 20.80 -10 -7 5 118.49 34.30 -10 -7 5 155.88 39.20 -10 -7 5 121.29 32.90 -10 -7 5 152.58 38.20 9 7 -5 109.39 30.40 -9 -7 5 124.59 36.00 -9 -7 5 106.29 34.40 -9 -7 5 103.39 30.60 -9 -7 5 109.29 31.00 8 7 -5 164.18 29.60 8 7 -5 148.89 20.00 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31.50 6.90 0 -7 5 22.50 5.60 0 -7 5 37.20 22.30 0 -7 5 18.10 19.50 -1 7 -5 -11.60 7.70 -1 7 -5 58.29 14.50 1 -7 5 21.30 19.50 1 -7 5 24.50 6.80 1 -7 5 23.50 22.10 1 -7 5 4.60 6.20 1 -7 5 13.20 5.40 1 -7 5 20.40 8.60 -2 7 -5 501.35 33.70 -2 7 -5 505.45 32.00 2 -7 5 496.05 44.90 2 -7 5 428.76 30.90 2 -7 5 454.85 31.30 2 -7 5 468.15 37.00 2 -7 5 466.35 44.20 2 -7 5 495.35 32.70 -3 7 -5 480.25 34.70 3 -7 5 552.04 47.70 3 -7 5 507.45 38.60 3 -7 5 520.75 45.90 3 -7 5 501.85 33.50 3 -7 5 510.15 33.20 -4 7 -5 678.53 43.80 4 -7 5 647.94 42.20 4 -7 5 744.63 56.89 4 -7 5 667.43 42.50 4 -7 5 668.23 46.10 -5 7 -5 485.25 37.30 5 -7 5 535.55 35.10 5 -7 5 575.14 52.89 -6 7 -5 134.79 24.80 6 -7 5 126.69 34.20 6 -7 5 161.38 21.00 -7 7 -5 9.60 12.70 7 -7 5 4.80 10.00 7 -7 5 -11.50 33.80 -8 7 -5 2.50 13.60 8 -7 5 5.10 10.60 8 -7 5 4.80 35.70 13 6 -5 36.00 38.60 13 6 -5 -10.10 13.20 -13 -6 5 45.40 39.60 -13 -6 5 1.90 17.20 12 6 -5 -17.10 12.10 12 6 -5 -14.40 15.10 12 6 -5 7.20 33.50 -12 -6 5 -4.10 10.60 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-0.33 0.00 8 7 16 1.00 0.00 9 7 16 0.71 0.00 -1 8 16 0.69 0.00 0 8 16 -2.84 0.00 1 8 16 -2.38 0.00 2 8 16 -2.40 0.00 3 8 16 -2.24 0.00 4 8 16 -0.95 0.00 5 8 16 0.86 0.00 6 8 16 -0.04 0.00 7 8 16 -0.16 0.00 8 8 16 0.06 0.00 9 8 16 -0.29 0.00 0 9 16 -0.23 0.00 1 9 16 2.10 0.00 2 9 16 1.89 0.00 3 9 16 1.56 0.00 4 9 16 0.69 0.00 5 9 16 -0.08 0.00 6 9 16 -0.50 0.00 7 9 16 0.96 0.00 8 9 16 1.07 0.00 9 9 16 0.59 0.00 1 10 16 1.39 0.00 2 10 16 -0.35 0.00 3 10 16 -1.77 0.00 4 10 16 -1.79 0.00 5 10 16 -0.26 0.00 6 10 16 1.12 0.00 7 10 16 1.11 0.00 8 10 16 -0.34 0.00 9 10 16 -0.71 0.00 3 11 16 -0.50 0.00 4 11 16 0.20 0.00 5 11 16 0.53 0.00 6 11 16 -0.23 0.00 7 11 16 -1.80 0.00 8 11 16 -2.11 0.00 -1 -1 17 -1.84 0.00 0 -1 17 -2.36 0.00 1 -1 17 -3.04 0.00 2 -1 17 -1.30 0.00 -2 0 17 -0.73 0.00 -1 0 17 -0.24 0.00 0 0 17 0.23 0.00 1 0 17 0.74 0.00 2 0 17 1.57 0.00 3 0 17 0.39 0.00 4 0 17 -0.06 0.00 -3 1 17 0.61 0.00 -2 1 17 1.04 0.00 -1 1 17 1.23 0.00 0 1 17 0.68 0.00 1 1 17 1.05 0.00 2 1 17 1.03 0.00 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0.00 1 7 17 -0.22 0.00 2 7 17 -1.27 0.00 3 7 17 -0.97 0.00 4 7 17 0.06 0.00 5 7 17 0.14 0.00 6 7 17 -0.65 0.00 7 7 17 0.87 0.00 8 7 17 0.04 0.00 0 8 17 2.88 0.00 1 8 17 1.77 0.00 2 8 17 1.06 0.00 3 8 17 1.68 0.00 4 8 17 1.83 0.00 5 8 17 0.59 0.00 6 8 17 0.32 0.00 7 8 17 0.43 0.00 8 8 17 -0.60 0.00 2 9 17 -0.04 0.00 3 9 17 -0.38 0.00 4 9 17 -0.83 0.00 5 9 17 -0.99 0.00 6 9 17 -0.23 0.00 7 9 17 -0.90 0.00 4 10 17 0.82 0.00 5 10 17 0.68 0.00 6 10 17 0.08 0.00 1 2 18 0.98 0.00 2 2 18 0.81 0.00 0 3 18 0.18 0.00 1 3 18 -0.68 0.00 2 3 18 -0.47 0.00 3 3 18 0.43 0.00 4 3 18 0.61 0.00 0 4 18 -0.51 0.00 1 4 18 -1.19 0.00 2 4 18 -0.28 0.00 3 4 18 0.11 0.00 4 4 18 -0.35 0.00 5 4 18 -0.05 0.00 1 5 18 -0.41 0.00 2 5 18 -0.25 0.00 3 5 18 -0.61 0.00 4 5 18 0.27 0.00 5 5 18 0.76 0.00 1 6 18 -0.74 0.00 2 6 18 -0.75 0.00 3 6 18 -0.19 0.00 4 6 18 0.71 0.00 5 6 18 -0.75 0.00 2 7 18 0.42 0.00 3 7 18 0.87 0.00 4 7 18 0.85 0.00 5 7 18 0.10 0.00 -12 4 0 -0.40 0.00 0 14 0 -0.35 0.00 9 15 0 -0.29 0.00 -7 -15 1 0.79 0.00 -6 -15 1 1.03 0.00 -5 -15 1 0.08 0.00 -14 -11 1 0.85 0.00 5 -11 1 -0.33 0.00 -14 0 1 0.98 0.00 -12 4 1 -0.07 0.00 4 6 1 1.55 0.00 15 10 1 1.82 0.00 -4 12 1 0.00 0.00 14 12 1 0.03 0.00 -15 -6 2 -0.49 0.00 -15 -5 2 -0.56 0.00 2 15 2 -0.16 0.00 -3 -14 3 -1.01 0.00 -13 -11 3 0.93 0.00 7 -9 3 -0.84 0.00 13 -2 3 -0.53 0.00 14 0 3 -1.42 0.00 6 2 3 -4.69 0.00 11 15 3 -0.71 0.00 2 -12 4 -0.06 0.00 -14 -8 4 0.02 0.00 2 -3 4 -13.24 0.00 4 1 4 12.79 0.00 -4 5 4 1.68 0.00 -1 14 4 0.57 0.00 -2 -13 5 -0.34 0.00 1 -12 5 -0.26 0.00 -14 -6 5 -1.68 0.00 -14 -3 5 0.15 0.00 12 -3 5 1.50 0.00 -12 3 5 0.29 0.00 -1 14 5 -0.03 0.00 0 -12 6 -0.04 0.00 -13 -8 6 -0.47 0.00 7 -8 6 -0.36 0.00 3 -2 6 2.96 0.00 13 -1 6 -0.10 0.00 -13 0 6 -1.16 0.00 4 1 6 -0.96 0.00 14 1 6 0.53 0.00 15 4 6 -0.16 0.00 -10 6 6 1.27 0.00 -2 -12 7 -0.09 0.00 5 -9 7 -0.58 0.00 -13 -6 7 -0.44 0.00 12 -2 7 -0.11 0.00 -11 4 7 0.62 0.00 -9 7 7 -0.72 0.00 15 10 7 0.96 0.00 -8 -11 8 0.84 0.00 -12 -7 8 0.29 0.00 7 -7 8 -0.45 0.00 9 -5 8 -0.66 0.00 4 -4 8 -2.28 0.00 10 -4 8 0.14 0.00 0 0 8 7.38 0.00 -10 5 8 0.00 0.00 15 6 8 0.31 0.00 -7 9 8 0.11 0.00 15 9 8 1.50 0.00 -6 10 8 0.84 0.00 2 15 8 0.34 0.00 11 15 8 0.19 0.00 -4 -11 9 -0.41 0.00 1 -10 9 -0.34 0.00 -12 -4 9 -0.57 0.00 -12 -2 9 0.03 0.00 5 -2 9 3.10 0.00 -9 6 9 0.02 0.00 0 14 9 0.04 0.00 -6 -10 10 0.78 0.00 1 -9 10 0.10 0.00 8 -5 10 0.37 0.00 4 -4 10 2.04 0.00 9 -4 10 -1.05 0.00 4 -3 10 1.39 0.00 5 -3 10 -2.14 0.00 0 -2 10 0.40 0.00 12 0 10 0.91 0.00 -7 8 10 0.26 0.00 -4 11 10 -0.13 0.00 -6 -9 11 -0.79 0.00 -8 -8 11 0.19 0.00 2 -8 11 -3.23 0.00 -9 -7 11 0.08 0.00 4 -5 11 -0.30 0.00 5 -5 11 1.94 0.00 6 -5 11 0.72 0.00 4 -4 11 -2.61 0.00 5 -4 11 -1.52 0.00 6 -4 11 -0.68 0.00 6 -3 11 1.85 0.00 3 -2 11 -1.53 0.00 10 -2 11 0.49 0.00 6 1 11 -0.57 0.00 -10 2 11 0.26 0.00 13 3 11 0.08 0.00 -8 6 11 -0.73 0.00 14 7 11 0.10 0.00 14 8 11 0.42 0.00 14 9 11 -0.18 0.00 13 12 11 0.47 0.00 11 14 11 0.28 0.00 5 15 11 0.99 0.00 8 15 11 -0.77 0.00 3 -6 12 -2.61 0.00 4 -5 12 1.86 0.00 5 -5 12 -0.37 0.00 6 -5 12 -0.21 0.00 5 -4 12 -0.94 0.00 6 -4 12 -0.11 0.00 2 -3 12 -1.32 0.00 5 0 12 -2.56 0.00 2 1 12 1.31 0.00 12 2 12 0.54 0.00 -9 3 12 -0.49 0.00 -8 5 12 -0.18 0.00 -5 9 12 -1.40 0.00 -4 10 12 0.95 0.00 10 14 12 0.38 0.00 -5 -7 13 -0.02 0.00 2 -6 13 0.64 0.00 3 -6 13 1.00 0.00 4 -5 13 -1.59 0.00 2 -4 13 -0.33 0.00 2 -2 13 -0.08 0.00 -9 -1 13 0.49 0.00 2 1 13 -1.00 0.00 -6 7 13 -1.38 0.00 -2 11 13 0.97 0.00 4 14 13 -0.70 0.00 -4 -6 14 -0.12 0.00 0 -6 14 0.00 0.00 -6 -5 14 -0.95 0.00 1 -5 14 -0.67 0.00 2 -5 14 0.98 0.00 3 -5 14 0.60 0.00 11 3 14 0.05 0.00 12 6 14 -0.89 0.00 12 9 14 -0.56 0.00 -1 11 14 -0.17 0.00 9 13 14 0.20 0.00 -2 -5 15 0.08 0.00 -1 -5 15 0.36 0.00 2 -4 15 1.34 0.00 6 -2 15 -1.42 0.00 7 -1 15 1.71 0.00 8 0 15 0.52 0.00 10 3 15 1.30 0.00 11 9 15 0.07 0.00 10 11 15 0.82 0.00 2 12 15 -0.61 0.00 9 12 15 -0.97 0.00 -3 -3 16 -2.31 0.00 -4 -2 16 -0.03 0.00 4 -2 16 -1.11 0.00 -5 3 16 0.91 0.00 10 6 16 -1.09 0.00 -3 7 16 -3.82 0.00 10 7 16 -0.06 0.00 -2 8 16 0.37 0.00 10 8 16 -0.01 0.00 -1 9 16 -0.45 0.00 2 11 16 -0.03 0.00 -2 -1 17 -0.75 0.00 -3 4 17 0.04 0.00 -2 6 17 -0.21 0.00 1 9 17 -1.04 0.00 8 9 17 -1.19 0.00 3 10 17 -0.41 0.00 7 10 17 -0.60 0.00 0 2 18 1.05 0.00 3 2 18 0.69 0.00 0 5 18 -0.23 0.00 6 5 18 -0.27 0.00 6 6 18 -1.02 0.00 6 7 18 1.03 0.00 3 8 18 -0.84 0.00 4 8 18 -1.22 0.00 5 8 18 -1.06 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 60516) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 -0.041 0.493 532 133 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 4 1 4 8.658 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL final_a.res in P-1 CELL 12.0270 12.3020 14.1450 72.46 79.74 64.35 SPGR P-1 # Solvent Accessible Volume = 529 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.317 0.210 0.365 ! 7.47 eA-3 C102 0.162 0.114 0.319 ! 5.86 eA-3 C103 0.983 0.568 0.370 ! 2.99 eA-3 C104 0.029 0.674 0.358 ! 2.94 eA-3 C105 0.952 0.515 0.375 ! 2.46 eA-3 C106 0.258 0.198 0.354 ! 2.13 eA-3 C107 0.162 0.184 0.409 ! 2.04 eA-3 Q108 0.245 0.900 0.423 ! 1.86 eA-3 C109 0.013 0.850 0.483 ! 1.39 eA-3 Q110 0.837 0.690 0.178 ! 1.27 eA-3 C111 0.245 0.132 0.325 ! 1.26 eA-3 C112 0.035 0.078 0.440 ! 1.24 eA-3 C113 0.188 0.271 0.302 ! 1.23 eA-3 Q114 0.736 0.123 0.205 ! 1.15 eA-3 C115 0.186 0.216 0.450 ! 1.02 eA-3 Q116 0.517 0.304 0.301 ! 0.94 eA-3 C117 0.073 0.633 0.421 ! 0.92 eA-3 Q118 0.942 0.377 0.346 ! 0.89 eA-3 Q119 0.941 0.475 0.302 ! 0.86 eA-3 C120 0.172 0.347 0.280 ! 0.86 eA-3 Q121 0.331 0.418 0.019 ! 0.84 eA-3 C122 0.043 0.609 0.467 ! 0.84 eA-3 C123 0.029 0.218 0.448 ! 0.83 eA-3 C124 0.037 0.174 0.393 ! 0.81 eA-3 C125 0.033 0.540 0.436 ! 0.81 eA-3 Q126 0.716 0.355 0.059 ! 0.79 eA-3 Q127 0.070 0.460 0.270 ! 0.76 eA-3 C128 0.020 0.997 0.470 ! 0.76 eA-3 C129 0.988 0.480 0.504 ! 0.76 eA-3 C130 1.009 0.457 0.469 ! 0.75 eA-3 Q131 0.451 0.181 0.329 ! 0.73 eA-3 C132 0.210 0.151 0.483 ! 0.73 eA-3 Q133 0.064 0.251 0.048 ! 0.73 eA-3 C134 0.126 0.393 0.065 ! 0.72 eA-3 Q135 0.873 0.139 0.378 ! 0.72 eA-3 Q136 0.443 0.897 0.470 ! 0.70 eA-3 Q137 0.454 0.803 0.205 ! 0.70 eA-3 Q138 0.186 0.276 0.183 ! 0.70 eA-3 Q139 0.920 0.481 0.168 ! 0.69 eA-3 Q140 0.905 0.992 0.389 ! 0.69 eA-3 Q141 0.962 0.282 0.013 ! 0.69 eA-3 Q142 0.924 0.180 0.020 ! 0.69 eA-3 Q143 0.608 0.642 0.202 ! 0.68 eA-3 Q144 0.901 0.959 0.342 ! 0.67 eA-3 Q145 0.751 0.863 0.250 ! 0.67 eA-3 Q146 0.813 0.590 0.437 ! 0.67 eA-3 C147 0.938 0.174 0.448 ! 0.66 eA-3 Q148 0.073 0.048 0.077 ! 0.64 eA-3 Q149 0.705 0.193 0.213 ! 0.64 eA-3 C150 0.156 0.350 0.343 ! 0.64 eA-3 Q151 0.480 0.959 0.126 ! 0.63 eA-3 Q152 0.411 0.028 0.175 ! 0.63 eA-3 C153 0.908 0.544 0.654 ! 0.62 eA-3 C154 0.092 0.456 0.346 ! 0.62 eA-3 Q155 0.939 0.159 0.389 ! 0.62 eA-3 Q156 0.658 0.913 0.412 ! 0.62 eA-3 Q157 0.486 0.359 0.261 ! 0.62 eA-3 C158 0.024 0.390 0.497 ! 0.62 eA-3 Q159 0.070 0.806 0.030 ! 0.62 eA-3 Q160 0.063 0.215 0.333 ! 0.62 eA-3 Q161 0.664 0.567 0.394 ! 0.61 eA-3 Q162 0.329 0.820 0.472 ! 0.61 eA-3 Q163 0.141 0.331 0.156 ! 0.61 eA-3 C164 0.142 0.299 0.403 ! 0.61 eA-3 Q165 0.546 0.502 0.482 ! 0.60 eA-3 Q166 0.283 0.339 0.427 ! 0.60 eA-3 Q167 0.547 0.108 0.170 ! 0.60 eA-3 Q168 0.441 0.346 0.329 ! 0.60 eA-3 Q169 0.346 0.346 0.452 ! 0.60 eA-3 Q170 0.918 0.081 0.443 ! 0.60 eA-3 Q171 0.910 0.689 0.329 ! 0.59 eA-3 Q172 0.815 0.573 0.298 ! 0.59 eA-3 C173 0.046 0.795 0.443 ! 0.59 eA-3 C174 0.971 0.737 0.315 ! 0.59 eA-3 Q175 0.663 0.193 0.389 ! 0.59 eA-3 C176 0.032 0.732 0.484 ! 0.59 eA-3 Q177 0.390 0.939 0.146 ! 0.59 eA-3 Q178 0.394 0.316 0.171 ! 0.58 eA-3 Q179 0.823 0.390 0.360 ! 0.58 eA-3 Q180 0.357 0.127 0.331 ! 0.58 eA-3 Q181 0.343 0.856 0.015 ! 0.57 eA-3 Q182 0.579 0.247 0.387 ! 0.56 eA-3 Q183 0.257 0.185 0.031 ! 0.56 eA-3 Q184 0.263 0.033 0.294 ! 0.56 eA-3 Q185 0.591 0.128 0.122 ! 0.56 eA-3 Q186 0.594 0.416 0.114 ! 0.55 eA-3 Q187 0.470 0.696 0.201 ! 0.55 eA-3 Q188 0.123 0.060 0.261 ! 0.55 eA-3 Q189 0.331 0.081 0.500 ! 0.54 eA-3 C190 0.155 0.313 0.478 ! 0.54 eA-3 Q191 0.035 0.199 0.130 ! 0.54 eA-3 C192 0.865 0.516 0.679 ! 0.54 eA-3 Q193 0.064 0.192 0.014 ! 0.54 eA-3 Q194 0.139 0.766 0.391 ! 0.54 eA-3 Q195 0.046 0.942 0.125 ! 0.54 eA-3 C196 0.083 0.351 0.457 ! 0.53 eA-3 Q197 0.547 0.301-0.001 ! 0.53 eA-3 Q198 0.964 0.096 0.339 ! 0.53 eA-3 Q199 0.300 0.694 0.127 ! 0.53 eA-3 ) ; _shelx_fab_checksum 33151 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.4502(6) 0.8163(5) -0.0060(4) 0.0370(13) Uani d U . . 1.0 . . C C2 0.4849(7) 0.8783(6) -0.0991(5) 0.0471(15) Uani d U . . 1.0 . . H H2 0.4368 0.9045 -0.1547 0.056 Uiso calc U . R 1.0 . . C C3 0.5894(7) 0.9003(6) -0.1087(5) 0.0493(15) Uani d U . . 1.0 . . H H3 0.6153 0.9405 -0.1716 0.059 Uiso calc U . R 1.0 . . C C4 0.6555(7) 0.8647(6) -0.0283(5) 0.0478(15) Uani d U . . 1.0 . . H H4 0.729 0.8778 -0.0348 0.057 Uiso calc U . R 1.0 . . C C5 0.6139(6) 0.8077(5) 0.0654(5) 0.0404(13) Uani d U . . 1.0 . . C C6 0.6189(6) 0.8040(5) 0.2377(4) 0.0393(13) Uani d U . . 1.0 . . C C7 0.6670(7) 0.8559(6) 0.2870(5) 0.0506(16) Uani d U . . 1.0 . . H H7 0.7422 0.8649 0.2624 0.061 Uiso calc U . R 1.0 . . C C8 0.6058(8) 0.8942(6) 0.3713(4) 0.0539(17) Uani d U . . 1.0 . . H H8 0.6357 0.9322 0.4043 0.065 Uiso calc U . R 1.0 . . C C9 0.4987(8) 0.8745(6) 0.4056(5) 0.0569(17) Uani d U . . 1.0 . . H H9 0.452 0.9016 0.462 0.068 Uiso calc U . R 1.0 . . C C10 0.4599(6) 0.8144(5) 0.3567(4) 0.0435(14) Uani d U . . 1.0 . . C C11 0.3622(6) 0.6675(6) 0.4124(5) 0.0435(14) Uani d U . . 1.0 . . C C12 0.3200(7) 0.6123(6) 0.5042(5) 0.0503(16) Uani d U . . 1.0 . . H H12 0.2848 0.6564 0.5543 0.06 Uiso calc U . R 1.0 . . C C13 0.3306(7) 0.4916(6) 0.5207(4) 0.0480(16) Uani d U . . 1.0 . . H H13 0.3047 0.4506 0.5832 0.058 Uiso calc U . R 1.0 . . C C14 0.3789(7) 0.4316(6) 0.4457(4) 0.0496(17) Uani d U . . 1.0 . . H H14 0.3875 0.3484 0.4559 0.06 Uiso calc U . R 1.0 . . C C15 0.4155(6) 0.4947(6) 0.3537(4) 0.0425(14) Uani d U . . 1.0 . . C C16 0.4185(6) 0.4903(5) 0.1825(4) 0.0385(13) Uani d U . . 1.0 . . C C17 0.3874(7) 0.4232(6) 0.1354(5) 0.0469(15) Uani d U . . 1.0 . . H H17 0.3983 0.3396 0.167 0.056 Uiso calc U . R 1.0 . . C C18 0.3410(7) 0.4794(6) 0.0432(5) 0.0477(15) Uani d U . . 1.0 . . H H18 0.3182 0.4354 0.0107 0.057 Uiso calc U . R 1.0 . . C C19 0.3275(6) 0.6014(6) -0.0026(5) 0.0428(14) Uani d U . . 1.0 . . H H19 0.2957 0.6421 -0.0667 0.051 Uiso calc U . R 1.0 . . C C20 0.3619(5) 0.6621(5) 0.0480(4) 0.0365(12) Uani d U . . 1.0 . . C C21 0.2520(9) 0.8631(8) -0.0684(6) 0.077(2) Uani d U . . 1.0 . . H H21A 0.2307 0.9513 -0.075 0.116 Uiso calc U . R 1.0 . . H H21B 0.1786 0.8451 -0.0444 0.116 Uiso calc U . R 1.0 . . H H21C 0.2819 0.8443 -0.1332 0.116 Uiso calc U . R 1.0 . . C C22 0.7555(7) 0.4804(6) 0.2066(5) 0.0475(15) Uani d U . . 1.0 . . C C23 0.8862(8) 0.4059(8) 0.1921(8) 0.076(2) Uani d U . . 1.0 . . H H23A 0.8988 0.3649 0.1391 0.114 Uiso calc U . R 1.0 . . H H23B 0.9166 0.3425 0.2539 0.114 Uiso calc U . R 1.0 . . H H23C 0.9313 0.4598 0.1737 0.114 Uiso calc U . R 1.0 . . C C24 0.1711(7) 0.9127(6) 0.1879(6) 0.0544(18) Uani d U . . 1.0 . . C C25 0.0403(8) 0.9939(9) 0.1746(10) 0.097(3) Uani d U . . 1.0 . . H H25A 0.0308 1.0805 0.147 0.145 Uiso calc U . R 1.0 . . H H25B -0.006 0.9862 0.2389 0.145 Uiso calc U . R 1.0 . . H H25C 0.0086 0.9693 0.1289 0.145 Uiso calc U . R 1.0 . . N N1 0.5135(4) 0.7806(4) 0.0757(3) 0.0317(10) Uani d U . . 1.0 . . N N2 0.6759(5) 0.7808(5) 0.1474(4) 0.0452(12) Uani d U . . 1.0 . . H H2A 0.7572 0.7466 0.1424 0.054 Uiso calc U . R 1.0 . . N N3 0.5170(5) 0.7800(4) 0.2735(3) 0.0360(10) Uani d U . . 1.0 . . N N4 0.3608(6) 0.7849(5) 0.3993(4) 0.0510(14) Uani d U . . 1.0 . . H H4A 0.294 0.8426 0.419 0.061 Uiso calc U . R 1.0 . . N N5 0.4083(5) 0.6120(4) 0.3360(3) 0.0351(11) Uani d U . . 1.0 . . N N6 0.4610(5) 0.4343(4) 0.2774(4) 0.0424(12) Uani d U . . 1.0 . . H H6 0.5187 0.358 0.2899 0.051 Uiso calc U . R 1.0 . . N N7 0.4075(4) 0.6094(4) 0.1394(3) 0.0311(10) Uani d U . . 1.0 . . N N8 0.3505(5) 0.7847(5) 0.0037(4) 0.0446(12) Uani d U . . 1.0 . . N N9 0.6532(5) 0.5394(4) 0.2141(3) 0.0389(11) Uani d U . . 1.0 . . N N10 0.2729(5) 0.8502(4) 0.1964(4) 0.0398(12) Uani d U . . 1.0 . . Co Co1 0.46043(8) 0.69639(7) 0.20605(5) 0.0346(3) Uani d U . . 1.0 . . B B1 0.9949(11) 0.7337(10) 0.0852(10) 0.077(2) Uani d U . . 1.0 . . F F1 1.0927(8) 0.7372(8) 0.1232(7) 0.097(2) Uani d U P D 0.815(8) A 1 F F2 1.0238(8) 0.7312(8) -0.0119(6) 0.107(2) Uani d U P D 0.815(8) A 1 F F3 0.9750(9) 0.6283(7) 0.1389(8) 0.116(3) Uani d U P D 0.815(8) A 1 F F4 0.8914(8) 0.8372(7) 0.0909(7) 0.091(3) Uani d U P D 0.815(8) A 1 F F1' 1.095(4) 0.691(4) 0.165(3) 0.097(2) Uani d U P D 0.185(8) A 2 F F2' 1.063(3) 0.803(3) 0.010(2) 0.107(2) Uani d U P D 0.185(8) A 2 F F3' 1.007(4) 0.636(3) 0.065(3) 0.116(3) Uani d U P D 0.185(8) A 2 F F4' 0.898(3) 0.807(4) 0.128(3) 0.091(3) Uani d U P D 0.185(8) A 2 B B2 0.2640(12) 0.8712(10) 0.6664(9) 0.083(2) Uani d U . . 1.0 . . F F5 0.393(2) 0.827(3) 0.646(2) 0.093(4) Uani d U P D 0.400(14) B 1 F F6 0.223(2) 0.867(2) 0.5699(13) 0.115(3) Uani d U P D 0.400(14) B 1 F F7 0.226(3) 0.792(2) 0.7362(15) 0.111(4) Uani d U P D 0.400(14) B 1 F F8 0.207(3) 0.987(2) 0.661(2) 0.077(3) Uani d U P D 0.400(14) B 1 F F5' 0.3930(13) 0.8345(18) 0.6811(13) 0.093(4) Uani d U P D 0.600(14) B 2 F F6' 0.2672(14) 0.9094(13) 0.5553(8) 0.115(3) Uani d U P D 0.600(14) B 2 F F7' 0.2209(17) 0.7873(14) 0.6986(11) 0.111(4) Uani d U P D 0.600(14) B 2 F F8' 0.198(2) 0.9814(13) 0.6897(12) 0.077(3) Uani d U P D 0.600(14) B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.047(3) 0.029(3) 0.031(3) -0.012(2) -0.011(2) -0.003(2) C2 0.073(4) 0.035(3) 0.030(3) -0.022(3) -0.003(3) -0.004(2) C3 0.077(4) 0.041(3) 0.035(3) -0.034(3) 0.009(3) -0.008(3) C4 0.062(4) 0.042(3) 0.045(3) -0.028(3) 0.009(3) -0.015(3) C5 0.045(3) 0.033(3) 0.044(3) -0.014(3) -0.005(2) -0.011(2) C6 0.049(3) 0.030(3) 0.032(3) -0.011(2) -0.011(2) 0.001(2) C7 0.069(4) 0.040(3) 0.045(3) -0.026(3) -0.022(3) 0.002(3) C8 0.094(5) 0.043(3) 0.023(3) -0.033(4) -0.013(3) 0.007(2) C9 0.095(5) 0.039(3) 0.039(3) -0.031(3) -0.007(3) -0.006(3) C10 0.064(4) 0.031(3) 0.028(3) -0.017(3) -0.004(2) 0.001(2) C11 0.054(4) 0.038(3) 0.034(3) -0.014(3) -0.008(3) -0.006(2) C12 0.065(4) 0.053(3) 0.031(3) -0.024(3) -0.003(3) -0.008(2) C13 0.067(4) 0.055(3) 0.025(3) -0.033(3) -0.002(3) -0.003(2) C14 0.081(5) 0.043(3) 0.030(3) -0.035(3) -0.008(3) 0.000(2) C15 0.054(4) 0.036(3) 0.033(3) -0.014(3) -0.010(2) -0.005(2) C16 0.049(4) 0.031(3) 0.027(3) -0.011(2) -0.001(2) -0.003(2) C17 0.070(4) 0.037(3) 0.037(3) -0.025(3) 0.000(3) -0.009(2) C18 0.059(4) 0.053(3) 0.040(3) -0.029(3) 0.001(3) -0.016(3) C19 0.050(4) 0.049(3) 0.031(3) -0.023(3) -0.003(3) -0.008(2) C20 0.036(3) 0.036(3) 0.030(3) -0.011(2) -0.004(2) -0.001(2) C21 0.084(5) 0.070(5) 0.061(5) -0.018(4) -0.037(4) 0.005(4) C22 0.057(3) 0.037(3) 0.045(4) -0.012(3) -0.016(3) -0.007(3) C23 0.055(4) 0.057(5) 0.108(7) -0.010(3) -0.014(4) -0.022(5) C24 0.046(3) 0.040(3) 0.068(5) -0.011(3) -0.008(3) -0.009(3) C25 0.044(4) 0.076(6) 0.156(11) -0.002(4) -0.020(5) -0.034(6) N1 0.036(2) 0.023(2) 0.033(2) -0.0061(18) -0.0054(18) -0.0090(17) N2 0.040(3) 0.048(3) 0.045(3) -0.012(2) -0.009(2) -0.012(2) N3 0.047(3) 0.026(2) 0.026(2) -0.009(2) -0.0082(19) 0.0021(18) N4 0.071(4) 0.039(3) 0.037(3) -0.020(3) 0.009(3) -0.014(2) N5 0.046(3) 0.028(2) 0.026(2) -0.008(2) -0.0083(19) -0.0047(17) N6 0.066(4) 0.023(2) 0.032(2) -0.014(2) -0.012(2) 0.0004(18) N7 0.032(2) 0.028(2) 0.025(2) -0.0075(18) -0.0035(18) -0.0026(17) N8 0.050(3) 0.040(3) 0.038(3) -0.015(2) -0.017(2) 0.002(2) N9 0.047(3) 0.035(2) 0.027(2) -0.008(2) -0.010(2) -0.005(2) N10 0.041(3) 0.032(2) 0.039(3) -0.011(2) -0.001(2) -0.005(2) Co1 0.0454(5) 0.0288(4) 0.0257(4) -0.0123(3) -0.0064(3) -0.0028(3) B1 0.068(4) 0.068(4) 0.100(5) -0.030(4) 0.000(4) -0.027(4) F1 0.074(3) 0.120(7) 0.110(6) -0.047(4) 0.008(4) -0.045(4) F2 0.112(5) 0.122(5) 0.095(4) -0.056(4) 0.006(4) -0.032(4) F3 0.135(6) 0.082(4) 0.137(6) -0.058(4) -0.011(5) -0.013(4) F4 0.064(3) 0.070(4) 0.145(8) -0.030(3) 0.007(4) -0.036(5) F1' 0.074(3) 0.120(7) 0.110(6) -0.047(4) 0.008(4) -0.045(4) F2' 0.112(5) 0.122(5) 0.095(4) -0.056(4) 0.006(4) -0.032(4) F3' 0.135(6) 0.082(4) 0.137(6) -0.058(4) -0.011(5) -0.013(4) F4' 0.064(3) 0.070(4) 0.145(8) -0.030(3) 0.007(4) -0.036(5) B2 0.102(5) 0.068(4) 0.088(5) -0.042(4) 0.024(4) -0.036(4) F5 0.104(4) 0.050(3) 0.117(10) -0.030(3) 0.011(5) -0.020(6) F6 0.150(8) 0.118(7) 0.089(4) -0.062(5) 0.026(4) -0.049(4) F7 0.159(6) 0.100(4) 0.104(8) -0.087(4) 0.038(6) -0.039(5) F8 0.091(4) 0.067(3) 0.079(9) -0.041(3) 0.021(6) -0.027(4) F5' 0.104(4) 0.050(3) 0.117(10) -0.030(3) 0.011(5) -0.020(6) F6' 0.150(8) 0.118(7) 0.089(4) -0.062(5) 0.026(4) -0.049(4) F7' 0.159(6) 0.100(4) 0.104(8) -0.087(4) 0.038(6) -0.039(5) F8' 0.091(4) 0.067(3) 0.079(9) -0.041(3) 0.021(6) -0.027(4) 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 '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 N1 C1 N8 117.5(5) N1 C1 C2 122.7(6) N8 C1 C2 119.8(6) C3 C2 C1 118.9(6) C3 C2 H2 120.6 C1 C2 H2 120.6 C4 C3 C2 119.9(6) C4 C3 H3 120.1 C2 C3 H3 120.1 C3 C4 C5 119.4(6) C3 C4 H4 120.3 C5 C4 H4 120.3 N1 C5 N2 119.5(5) N1 C5 C4 121.6(6) N2 C5 C4 118.9(6) N3 C6 N2 119.5(5) N3 C6 C7 122.4(6) N2 C6 C7 118.0(6) C8 C7 C6 120.5(7) C8 C7 H7 119.8 C6 C7 H7 119.8 C7 C8 C9 117.0(7) C7 C8 H8 121.5 C9 C8 H8 121.5 C8 C9 C10 119.8(7) C8 C9 H9 120.1 C10 C9 H9 120.1 N3 C10 N4 118.7(6) N3 C10 C9 123.5(6) N4 C10 C9 117.7(6) N5 C11 C12 123.9(6) N5 C11 N4 118.1(5) C12 C11 N4 118.0(6) C13 C12 C11 118.3(6) C13 C12 H12 120.8 C11 C12 H12 120.8 C14 C13 C12 119.4(6) C14 C13 H13 120.3 C12 C13 H13 120.3 C13 C14 C15 119.2(6) C13 C14 H14 120.4 C15 C14 H14 120.4 N5 C15 N6 118.5(5) N5 C15 C14 122.8(6) N6 C15 C14 118.7(5) N7 C16 N6 118.4(5) N7 C16 C17 122.7(5) N6 C16 C17 118.9(5) C18 C17 C16 119.3(6) C18 C17 H17 120.4 C16 C17 H17 120.4 C17 C18 C19 119.5(6) C17 C18 H18 120.2 C19 C18 H18 120.2 C20 C19 C18 118.2(6) C20 C19 H19 120.9 C18 C19 H19 120.9 N7 C20 C19 123.7(5) N7 C20 N8 116.6(5) C19 C20 N8 119.7(5) N8 C21 H21A 109.5 N8 C21 H21B 109.5 H21A C21 H21B 109.5 N8 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 N9 C22 C23 177.4(8) C22 C23 H23A 109.5 C22 C23 H23B 109.5 H23A C23 H23B 109.5 C22 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 N10 C24 C25 178.8(9) C24 C25 H25A 109.5 C24 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C1 N1 C5 117.5(5) C1 N1 Co1 121.6(4) C5 N1 Co1 120.9(4) C5 N2 C6 124.2(5) C5 N2 H2A 117.9 C6 N2 H2A 117.9 C10 N3 C6 116.6(5) C10 N3 Co1 122.7(4) C6 N3 Co1 120.7(4) C10 N4 C11 122.8(5) C10 N4 H4A 118.6 C11 N4 H4A 118.6 C15 N5 C11 116.4(5) C15 N5 Co1 121.2(4) C11 N5 Co1 122.4(4) C16 N6 C15 122.2(5) C16 N6 H6 118.9 C15 N6 H6 118.9 C20 N7 C16 116.6(5) C20 N7 Co1 122.3(4) C16 N7 Co1 121.0(4) C1 N8 C20 121.0(5) C1 N8 C21 117.5(6) C20 N8 C21 116.7(6) C22 N9 Co1 166.1(5) C24 N10 Co1 166.9(5) N7 Co1 N5 90.70(19) N7 Co1 N3 178.67(19) N5 Co1 N3 89.1(2) N7 Co1 N1 89.36(19) N5 Co1 N1 179.8(2) N3 Co1 N1 90.85(19) N7 Co1 N10 90.46(19) N5 Co1 N10 89.13(19) N3 Co1 N10 90.9(2) N1 Co1 N10 91.09(18) N7 Co1 N9 89.36(19) N5 Co1 N9 91.49(19) N3 Co1 N9 89.33(19) N1 Co1 N9 88.30(18) N10 Co1 N9 179.36(18) F3' B1 F4' 127.(3) F4 B1 F2 108.8(10) F4 B1 F3 109.8(9) F2 B1 F3 109.9(9) F4 B1 F1 109.7(9) F2 B1 F1 108.9(9) F3 B1 F1 109.8(10) F3' B1 F2' 112.(2) F4' B1 F2' 113.(2) F3' B1 F1' 106.(2) F4' B1 F1' 100.(2) F2' B1 F1' 90.4(17) F8 B2 F7 118.5(18) F7' B2 F8' 117.6(14) F8 B2 F5 116.5(19) F7 B2 F5 114.8(19) F7' B2 F5' 117.4(14) F8' B2 F5' 108.2(13) F7' B2 F6' 109.5(11) F8' B2 F6' 102.0(12) F5' B2 F6' 99.6(10) F8 B2 F6 99.7(18) F7 B2 F6 102.3(14) F5 B2 F6 100.2(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.351(7) C1 N8 1.386(8) C1 C2 1.402(8) C2 C3 1.373(10) C2 H2 0.95 C3 C4 1.355(10) C3 H3 0.95 C4 C5 1.416(9) C4 H4 0.95 C5 N1 1.359(8) C5 N2 1.369(8) C6 N3 1.359(8) C6 N2 1.386(8) C6 C7 1.401(9) C7 C8 1.382(10) C7 H7 0.95 C8 C9 1.389(11) C8 H8 0.95 C9 C10 1.402(9) C9 H9 0.95 C10 N3 1.341(8) C10 N4 1.379(9) C11 N5 1.358(8) C11 C12 1.392(9) C11 N4 1.392(8) C12 C13 1.383(9) C12 H12 0.95 C13 C14 1.375(9) C13 H13 0.95 C14 C15 1.404(9) C14 H14 0.95 C15 N5 1.355(8) C15 N6 1.391(8) C16 N7 1.364(7) C16 N6 1.385(8) C16 C17 1.397(9) C17 C18 1.368(9) C17 H17 0.95 C18 C19 1.393(9) C18 H18 0.95 C19 C20 1.392(9) C19 H19 0.95 C20 N7 1.353(7) C20 N8 1.402(7) C21 N8 1.491(9) C21 H21A 0.98 C21 H21B 0.98 C21 H21C 0.98 C22 N9 1.130(8) C22 C23 1.450(11) C23 H23A 0.98 C23 H23B 0.98 C23 H23C 0.98 C24 N10 1.134(8) C24 C25 1.462(11) C25 H25A 0.98 C25 H25B 0.98 C25 H25C 0.98 N1 Co1 1.970(5) N2 H2A 0.88 N3 Co1 1.964(5) N4 H4A 0.88 N5 Co1 1.963(5) N6 H6 0.88 N7 Co1 1.962(5) N9 Co1 2.281(5) N10 Co1 2.224(5) B1 F3' 1.26(3) B1 F4' 1.30(3) B1 F4 1.353(13) B1 F2 1.362(14) B1 F3 1.388(13) B1 F1 1.400(14) B1 F2' 1.51(3) B1 F1' 1.60(3) B2 F8 1.27(2) B2 F7' 1.279(16) B2 F7 1.33(2) B2 F8' 1.349(17) B2 F5 1.42(2) B2 F5' 1.452(19) B2 F6' 1.498(16) B2 F6 1.56(2)