#------------------------------------------------------------------------------ #$Date: 2019-12-06 12:37:23 +0200 (Fri, 06 Dec 2019) $ #$Revision: 244942 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556445.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_1556445 loop_ _publ_author_name 'Hardin, A.E.S.' 'Ellington, T.L.' 'Nguyen, S.T.' 'Rheingold, A.L.' 'Tschumper, G.S.' 'Watkins, D.L.' 'Hammer, N.I.' _publ_section_title ; A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors ; _journal_name_full Inorganics _journal_page_first 119 _journal_paper_doi 10.3390/inorganics7100119 _journal_volume 7 _journal_year 2019 _chemical_formula_moiety 'C8 H3 I N2 O4, C8 H6 N2 O' _chemical_formula_sum 'C16 H9 I N4 O5' _chemical_formula_weight 464.17 _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 _atom_sites_solution_primary dual _cell_angle_alpha 79.340(4) _cell_angle_beta 80.010(4) _cell_angle_gamma 89.242(4) _cell_formula_units_Z 4 _cell_length_a 6.9398(10) _cell_length_b 16.126(2) _cell_length_c 18.517(3) _cell_measurement_reflns_used 7029 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.753 _cell_measurement_theta_min 2.273 _cell_volume 2005.2(5) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 v2013.6-2 (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker APEX CCD' _diffrn_detector_area_resol_mean 8.0 _diffrn_detector_type 'CCD Area Detector' _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device 'Kappa Four-Circle Diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0516 _diffrn_reflns_av_unetI/netI 0.0635 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 22950 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.452 _diffrn_reflns_theta_min 1.550 _diffrn_source 'sealed tube' _diffrn_source_type fine-focus _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.628 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5187 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.538 _exptl_crystal_description block _exptl_crystal_F_000 904 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.12 _refine_diff_density_max 2.026 _refine_diff_density_min -1.860 _refine_diff_density_rms 0.148 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 469 _refine_ls_number_reflns 8062 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0672 _refine_ls_R_factor_gt 0.0484 _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^)+(0.0587P)^2^+2.7855P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1119 _refine_ls_wR_factor_ref 0.1220 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6152 _reflns_number_total 8062 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dwat21_0m_a_sq.cif _cod_data_source_block dwat21_0m_a_sq _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' 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 6909 2019-04-08 15:41:33Z antanas ; _cod_database_code 1556445 _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_estimated_absorpt_t_max 0.829 _shelx_estimated_absorpt_t_min 0.641 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C14(H14), C16(H16), C4(H4), C30(H30), C27(H27), C12(H12), C8(H8), C26(H26), C22(H22), C6(H6), C32(H32), C19(H19), C25(H25), C17(H17), C31(H31), C23(H23), C24(H24), C18(H18) ; _shelx_res_file ; TITL dwat21_0m_a.res in P-1 dwat21_0m_a_sq.res created by SHELXL-2016/6 at 09:20:54 on 07-Mar-2017 REM Old TITL dwat21_0m in P-1 REM SHELXT solution in P-1 REM R1 0.127, Rweak 0.005, Alpha 0.069, Orientation as input REM Formula found by SHELXT: C49 N6 O7 I2 CELL 0.71073 6.9398 16.1259 18.5167 79.34 80.01 89.242 ZERR 4 0.001 0.0021 0.0027 0.004 0.004 0.004 LATT 1 SFAC C H I N O UNIT 64 36 4 16 20 L.S. 5 0 85 PLAN 20 SIZE 0.12 0.2 0.3 TEMP -173.15 BOND $H ABIN fmap 2 ACTA OMIT 0 0 1 OMIT 0 1 0 REM REM REM WGHT 0.058700 2.785500 FVAR 0.18077 I2 3 0.455433 0.670099 0.019656 11.00000 0.02630 0.03057 = 0.01161 -0.00288 -0.00574 -0.00115 I1 3 0.041285 0.175756 0.007847 11.00000 0.02653 0.02918 = 0.01340 0.00022 -0.00648 0.00062 O10 5 1.090447 0.677281 0.317090 11.00000 0.02731 0.03797 = 0.02590 0.00523 -0.00486 -0.00217 O7 5 0.564611 0.864595 0.354355 11.00000 0.06856 0.01936 = 0.02921 -0.00387 -0.00881 0.00221 O8 5 0.572760 0.790405 0.463871 11.00000 0.05815 0.04278 = 0.02594 -0.01836 -0.01443 0.01021 O1 5 0.196785 -0.006730 0.394452 11.00000 0.04736 0.03008 = 0.03052 0.00058 -0.01525 0.00443 O2 5 0.174400 0.064090 0.484586 11.00000 0.05820 0.04630 = 0.01806 0.00286 -0.01615 -0.00718 O6 5 0.723717 0.495645 0.485099 11.00000 0.07883 0.04206 = 0.01725 -0.00243 -0.02236 0.01287 O9 5 0.677252 0.194062 0.375954 11.00000 0.04874 0.04324 = 0.02715 -0.00379 -0.00563 0.00660 N3 4 0.698986 0.496033 0.421872 11.00000 0.03056 0.03021 = 0.01880 -0.00206 -0.00891 0.00120 N4 4 0.575060 0.797449 0.396173 11.00000 0.02904 0.03163 = 0.02287 -0.01222 -0.00314 0.00173 N5 4 0.606313 0.327755 0.125789 11.00000 0.02037 0.04856 = 0.01857 -0.01104 -0.00453 0.00190 N1 4 0.182193 0.058664 0.418537 11.00000 0.02960 0.03416 = 0.02181 0.00597 -0.01066 -0.00328 N7 4 1.006359 0.858437 0.132681 11.00000 0.03018 0.03463 = 0.01942 -0.00271 -0.00592 -0.00037 N2 4 0.199653 0.367806 0.361527 11.00000 0.05282 0.03705 = 0.01705 -0.00591 0.00220 -0.00337 C14 1 0.633303 0.646025 0.409679 11.00000 0.01448 0.02772 = 0.01106 -0.00426 -0.00293 -0.00183 AFIX 43 H14 2 0.650765 0.643815 0.459758 11.00000 -1.20000 AFIX 0 C9 1 0.503563 0.662692 0.125296 11.00000 0.02654 0.02826 = 0.01594 -0.00428 -0.00483 -0.00065 N8 4 0.980915 0.964067 0.208097 11.00000 0.04084 0.02762 = 0.03527 -0.00595 -0.00224 0.00265 C15 1 0.591291 0.720095 0.364836 11.00000 0.02115 0.02088 = 0.01911 -0.00859 -0.00167 -0.00217 C13 1 0.648339 0.574886 0.376626 11.00000 0.02164 0.02530 = 0.01187 -0.00326 -0.00575 -0.00034 C11 1 0.572880 0.652077 0.261668 11.00000 0.02245 0.02578 = 0.01127 -0.00254 -0.00486 -0.00044 C16 1 0.562633 0.725203 0.291742 11.00000 0.01761 0.02353 = 0.01645 0.00140 -0.00071 -0.00159 AFIX 43 H16 2 0.536447 0.777833 0.262767 11.00000 -1.20000 AFIX 0 C1 1 0.086990 0.196235 0.108316 11.00000 0.02747 0.02401 = 0.01592 0.00025 -0.00375 0.00425 N6 4 0.634150 0.413610 0.214949 11.00000 0.04180 0.04403 = 0.03565 -0.01914 -0.01064 -0.00013 C29 1 1.038109 0.820736 0.260533 11.00000 0.01891 0.03271 = 0.01952 -0.00194 -0.00315 -0.00044 C4 1 0.152344 0.134450 0.293741 11.00000 0.02216 0.02772 = 0.01711 -0.00598 -0.00465 0.00369 AFIX 43 H4 2 0.144710 0.081228 0.279265 11.00000 -1.20000 AFIX 0 C10 1 0.534776 0.656043 0.187805 11.00000 0.02131 0.02691 = 0.01505 -0.00222 -0.00065 0.00069 C3 1 0.140042 0.209873 0.242365 11.00000 0.01660 0.02966 = 0.01427 -0.00065 -0.00057 -0.00104 C30 1 1.033908 0.799736 0.191327 11.00000 0.02806 0.02697 = 0.02566 -0.00345 -0.00393 -0.00142 AFIX 43 H30 2 1.050887 0.742666 0.185443 11.00000 -1.20000 AFIX 0 C27 1 1.085192 0.765239 0.395773 11.00000 0.02131 0.04594 = 0.02515 0.00384 -0.00352 0.00307 AFIX 43 H27 2 1.076048 0.815332 0.416175 11.00000 -1.20000 AFIX 0 C2 1 0.112548 0.205186 0.168627 11.00000 0.02009 0.03078 = 0.01754 0.00079 -0.00200 0.00294 C5 1 0.175546 0.139197 0.365053 11.00000 0.02481 0.02736 = 0.01882 0.00117 -0.00565 0.00233 O3 5 0.165430 0.431999 0.320875 11.00000 0.18378 0.03382 = 0.05568 -0.01232 -0.05264 0.00704 C21 1 0.655082 0.262751 0.247950 11.00000 0.01706 0.04391 = 0.01920 -0.01014 -0.00352 -0.00044 O4 5 0.250328 0.368813 0.419479 11.00000 0.16857 0.04765 = 0.03843 -0.01657 -0.05455 -0.00125 C12 1 0.617558 0.575450 0.304353 11.00000 0.02037 0.02653 = 0.01703 -0.00576 -0.00315 0.00164 AFIX 43 H12 2 0.626606 0.525069 0.284382 11.00000 -1.20000 AFIX 0 O5 5 0.720029 0.433882 0.394300 11.00000 0.22578 0.03223 = 0.04961 -0.02520 -0.08517 0.05026 C7 1 0.179483 0.286586 0.338085 11.00000 0.02913 0.03263 = 0.01884 -0.00831 -0.00016 0.00177 C8 1 0.153320 0.286982 0.265520 11.00000 0.02496 0.03104 = 0.01631 -0.00170 0.00221 0.00433 AFIX 43 H8 2 0.144574 0.338708 0.232136 11.00000 -1.20000 AFIX 0 C26 1 1.117990 0.682911 0.433822 11.00000 0.02811 0.04553 = 0.02389 0.00620 -0.00661 -0.00072 AFIX 43 H26 2 1.134462 0.667278 0.484392 11.00000 -1.20000 AFIX 0 C22 1 0.629718 0.258345 0.175738 11.00000 0.02085 0.04300 = 0.01851 -0.01356 -0.00421 0.00229 AFIX 43 H22 2 0.628980 0.204717 0.161490 11.00000 -1.20000 AFIX 0 C6 1 0.189571 0.213540 0.389338 11.00000 0.02428 0.03725 = 0.01572 -0.00141 -0.00573 -0.00481 AFIX 43 H6 2 0.205479 0.214830 0.439054 11.00000 -1.20000 AFIX 0 C20 1 0.670309 0.187202 0.303689 11.00000 0.02151 0.06527 = 0.01265 -0.00150 -0.00524 -0.00386 C28 1 1.069371 0.759341 0.325302 11.00000 0.01874 0.03797 = 0.02687 0.00043 -0.00635 0.00022 C32 1 1.008124 0.904166 0.265549 11.00000 0.02605 0.04021 = 0.02216 -0.01367 -0.00104 -0.00177 AFIX 43 H32 2 1.006691 0.920072 0.312541 11.00000 -1.20000 AFIX 0 C19 1 0.672016 0.109084 0.295794 11.00000 0.02452 0.05956 = 0.03268 -0.03824 0.00388 -0.01258 AFIX 43 H19 2 0.667816 0.088717 0.251109 11.00000 -1.20000 AFIX 0 C25 1 1.121145 0.632188 0.385109 11.00000 0.02060 0.04276 = 0.03371 0.01798 -0.00576 -0.00040 AFIX 43 H25 2 1.141613 0.573118 0.395405 11.00000 -1.20000 AFIX 0 C17 1 0.683088 0.111664 0.414672 11.00000 0.03590 0.03076 = 0.02405 0.00725 0.00123 0.00432 AFIX 43 H17 2 0.687484 0.095842 0.466386 11.00000 -1.20000 AFIX 0 C31 1 0.981983 0.937156 0.144347 11.00000 0.02884 0.03229 = 0.02680 0.00790 -0.00596 0.00434 AFIX 43 H31 2 0.963319 0.978635 0.102616 11.00000 -1.20000 AFIX 0 C23 1 0.608128 0.401586 0.148584 11.00000 0.03385 0.04011 = 0.03026 -0.01125 -0.00912 0.00055 AFIX 43 H23 2 0.588694 0.450540 0.113438 11.00000 -1.20000 AFIX 0 C24 1 0.658409 0.343321 0.263981 11.00000 0.04299 0.05329 = 0.02498 -0.01774 -0.01097 0.00260 AFIX 43 H24 2 0.678944 0.349128 0.312223 11.00000 -1.20000 AFIX 0 C18 1 0.681533 0.059106 0.368044 11.00000 0.03425 0.03523 = 0.08393 -0.02176 0.01259 -0.01204 AFIX 43 H18 2 0.685888 -0.000701 0.379914 11.00000 -1.20000 AFIX 0 HKLF 4 REM dwat21_0m_a.res in P-1 REM R1 = 0.0484 for 6152 Fo > 4sig(Fo) and 0.0672 for all 8062 data REM 469 parameters refined using 0 restraints END WGHT 0.0586 2.7937 REM Highest difference peak 2.026, deepest hole -1.860, 1-sigma level 0.148 Q1 1 0.5811 0.6768 0.0091 11.00000 0.05 2.03 Q2 1 -0.0765 0.1640 0.0186 11.00000 0.05 1.95 Q3 1 0.3184 0.6695 0.0346 11.00000 0.05 1.94 Q4 1 0.1801 0.1796 -0.0027 11.00000 0.05 1.66 Q5 1 0.4480 0.7241 0.0340 11.00000 0.05 1.43 Q6 1 0.0682 0.1201 -0.0009 11.00000 0.05 1.33 Q7 1 0.0590 0.2360 0.0091 11.00000 0.05 1.15 Q8 1 0.4428 0.6105 0.0158 11.00000 0.05 0.95 Q9 1 0.6147 0.4375 0.4021 11.00000 0.05 0.65 Q10 1 -0.2181 0.1932 0.0464 11.00000 0.05 0.65 Q11 1 0.7176 0.6941 -0.0105 11.00000 0.05 0.62 Q12 1 -0.2148 0.1690 0.0403 11.00000 0.05 0.60 Q13 1 0.7280 0.6745 0.0158 11.00000 0.05 0.57 Q14 1 0.3152 0.1771 0.0126 11.00000 0.05 0.57 Q15 1 0.6715 0.0815 0.2906 11.00000 0.05 0.55 Q16 1 0.5933 0.1359 0.3057 11.00000 0.05 0.55 Q17 1 0.7191 0.6237 0.0173 11.00000 0.05 0.53 Q18 1 0.4818 0.5568 -0.0021 11.00000 0.05 0.53 Q19 1 0.2031 0.6774 0.0097 11.00000 0.05 0.51 Q20 1 0.6683 0.3036 0.2535 11.00000 0.05 0.50 ; _shelx_res_checksum 25368 _shelx_hkl_file ; -1 0 0 -0.30 0.60 -1 0 0 -0.80 0.40 -1 0 0 -1.20 0.60 1 0 0 -1.70 0.60 1 0 0 -2.20 0.50 1 0 0 -1.60 0.50 -2 0 0 1525.35 87.49 -2 0 0 1603.14 87.49 2 0 0 1636.54 87.49 2 0 0 1616.34 87.29 2 0 0 1618.34 87.49 -3 0 0 0.60 1.20 -3 0 0 1.20 1.30 3 0 0 -1.10 1.10 3 0 0 0.50 0.80 3 0 0 -0.60 0.90 -4 0 0 34.90 3.80 -4 0 0 33.80 3.70 4 0 0 25.60 2.50 4 0 0 29.10 3.30 -5 0 0 3.40 2.10 -5 0 0 2.20 1.90 5 0 0 0.80 1.60 5 0 0 0.40 0.90 6 0 0 28.00 4.30 -7 0 0 -0.90 2.80 -8 0 0 44.00 6.40 -8 1 0 64.59 7.90 -7 1 0 8.00 3.20 6 -1 0 270.17 17.30 -6 1 0 289.57 17.90 -6 1 0 291.17 17.80 5 -1 0 8.30 2.30 -5 1 0 13.30 2.70 -5 1 0 13.70 2.80 4 -1 0 83.79 5.70 4 -1 0 99.59 6.50 -4 1 0 91.79 6.60 -4 1 0 100.29 6.70 3 -1 0 1.90 1.00 3 -1 0 1.40 0.90 3 -1 0 3.20 1.20 -3 1 0 1.60 1.30 -3 1 0 3.20 1.30 -3 1 0 1.00 0.90 2 -1 0 899.71 50.69 2 -1 0 963.10 50.79 2 -1 0 962.60 50.79 -2 1 0 896.01 50.79 -2 1 0 903.71 50.89 -2 1 0 934.31 50.89 1 -1 0 233.08 13.50 1 -1 0 247.58 13.40 -1 1 0 253.57 13.50 -1 1 0 254.37 13.50 -1 1 0 227.68 13.50 0 -1 0 -0.60 0.10 -1 -1 0 51.49 3.50 -1 -1 0 53.49 3.50 1 1 0 53.49 3.40 1 1 0 53.59 3.40 -2 -1 0 137.99 8.80 -2 -1 0 146.49 8.80 2 1 0 142.69 8.70 2 1 0 153.28 8.70 -3 -1 0 -0.80 1.30 -3 -1 0 1.80 1.30 3 1 0 0.90 1.10 3 1 0 0.10 0.80 3 1 0 0.10 1.20 -4 -1 0 62.19 4.80 -4 -1 0 51.09 4.70 4 1 0 63.39 4.80 4 1 0 47.70 4.00 -5 -1 0 3.20 2.00 -5 -1 0 -1.00 1.80 5 1 0 0.00 1.50 5 1 0 -1.90 0.90 -6 -1 0 41.20 5.40 6 1 0 33.10 4.60 -7 -1 0 0.30 3.00 7 1 0 10.90 3.30 -8 -1 0 108.49 10.40 -8 2 0 24.50 5.10 -7 2 0 26.60 4.70 6 -2 0 8.80 2.40 -6 2 0 13.40 3.20 5 -2 0 101.29 7.40 -5 2 0 106.19 7.60 -5 2 0 107.79 7.70 4 -2 0 3.90 1.40 -4 2 0 0.20 1.30 -4 2 0 1.60 1.10 -4 2 0 2.50 1.40 3 -2 0 331.87 18.30 3 -2 0 296.37 18.10 3 -2 0 337.17 18.30 -3 2 0 322.97 18.40 -3 2 0 331.17 18.40 -3 2 0 319.47 18.40 2 -2 0 84.89 5.60 2 -2 0 95.99 5.60 2 -2 0 98.09 5.60 -2 2 0 88.59 5.60 -2 2 0 95.09 5.60 -2 2 0 92.39 5.70 1 -2 0 39.80 2.20 1 -2 0 33.20 2.20 -1 2 0 40.10 2.30 -1 2 0 35.30 2.60 -1 2 0 37.90 2.20 0 -2 0 346.27 19.10 0 2 0 348.67 19.10 -1 -2 0 33.80 2.70 -1 -2 0 35.90 2.70 1 2 0 39.70 2.80 1 2 0 36.30 2.70 -2 -2 0 548.25 29.90 -2 -2 0 507.05 29.90 2 2 0 551.74 29.90 2 2 0 530.45 29.90 -3 -2 0 389.56 22.00 -3 -2 0 354.96 22.00 3 2 0 404.06 22.00 3 2 0 378.46 21.90 -4 -2 0 95.29 7.00 -4 -2 0 94.49 6.90 4 2 0 92.39 6.80 4 2 0 92.79 6.10 -5 -2 0 156.88 11.40 5 2 0 173.98 11.20 5 2 0 172.28 10.20 -6 -2 0 35.70 5.00 6 2 0 33.20 5.00 -7 -2 0 51.89 6.90 7 2 0 50.89 6.10 -8 -2 0 35.20 6.30 -8 3 0 -0.10 2.90 -7 3 0 5.30 2.60 6 -3 0 1.50 1.80 -6 3 0 1.80 2.20 5 -3 0 14.50 2.40 -5 3 0 19.60 3.00 4 -3 0 0.60 1.00 4 -3 0 0.00 1.00 -4 3 0 2.00 1.20 -4 3 0 0.40 1.10 -4 3 0 2.40 1.40 3 -3 0 639.94 34.20 3 -3 0 627.74 34.20 -3 3 0 633.94 34.60 -3 3 0 575.14 34.30 -3 3 0 613.54 34.30 2 -3 0 92.19 5.30 -2 3 0 89.79 5.40 -2 3 0 88.59 5.30 -2 3 0 87.49 5.70 -1 3 0 1405.06 76.49 0 -3 0 0.50 0.60 0 -3 0 -1.10 0.60 0 3 0 -0.80 0.40 0 3 0 -0.40 0.60 0 3 0 -1.00 0.60 -1 -3 0 2196.18 117.59 -1 -3 0 2136.79 117.59 1 3 0 2149.88 117.59 1 3 0 2131.29 117.49 -2 -3 0 30.90 3.00 -2 -3 0 25.80 2.90 2 3 0 22.60 2.50 2 3 0 24.20 2.70 -3 -3 0 641.94 39.50 -3 -3 0 688.03 39.50 3 3 0 756.02 39.60 3 3 0 731.03 39.60 -4 -3 0 4.50 2.00 -4 -3 0 2.10 1.90 4 3 0 3.50 1.80 5 3 0 5.10 1.40 5 3 0 3.50 2.10 -6 -3 0 7.50 3.00 6 3 0 9.10 2.90 -7 -3 0 5.20 3.30 7 3 0 3.10 2.80 -8 -3 0 3.50 3.80 -8 4 0 2.40 3.20 -7 4 0 70.69 7.40 -6 4 0 1.50 1.30 -6 4 0 4.90 2.30 5 -4 0 220.88 14.20 -5 4 0 246.28 14.70 -5 4 0 265.77 14.70 -5 4 0 234.98 14.70 4 -4 0 11.90 1.70 4 -4 0 13.10 1.80 -4 4 0 11.40 2.20 -4 4 0 13.60 2.00 -4 4 0 11.70 2.00 3 -4 0 482.85 27.20 -3 4 0 497.45 27.80 -3 4 0 490.85 27.30 -3 4 0 495.15 27.40 2 -4 0 122.39 7.00 -2 4 0 124.49 7.20 -2 4 0 123.99 7.20 -2 4 0 134.49 7.80 -1 4 0 10.50 1.00 -1 4 0 11.80 1.10 0 -4 0 147.49 8.80 0 -4 0 148.79 8.70 0 4 0 142.19 8.60 0 4 0 158.48 8.80 0 4 0 164.58 8.80 -1 -4 0 314.67 16.80 -1 -4 0 276.77 16.60 -1 -4 0 263.37 16.20 1 4 0 300.97 16.70 1 4 0 312.87 16.70 -2 -4 0 36.70 3.40 -2 -4 0 40.60 4.00 2 4 0 37.60 3.30 2 4 0 41.40 3.50 -3 -4 0 392.46 23.60 -3 -4 0 402.86 23.70 3 4 0 421.96 23.70 3 4 0 418.16 23.60 -4 -4 0 1.50 1.90 4 4 0 1.70 1.60 -5 -4 0 135.39 9.80 5 4 0 133.39 9.40 5 4 0 130.39 8.40 -6 -4 0 7.30 3.30 6 4 0 17.40 3.60 -7 -4 0 41.70 6.40 7 4 0 40.80 5.70 -8 -4 0 0.10 3.50 -8 5 0 20.20 4.90 -7 5 0 23.60 4.10 -6 5 0 100.49 8.10 -6 5 0 121.09 8.00 -5 5 0 15.10 2.50 -5 5 0 18.20 2.90 -5 5 0 15.40 2.60 4 -5 0 160.78 8.80 4 -5 0 121.79 8.60 -4 5 0 150.98 9.10 -4 5 0 164.78 9.80 -4 5 0 153.18 9.10 3 -5 0 233.78 13.20 -3 5 0 235.68 13.40 -3 5 0 237.48 13.40 -3 5 0 239.88 14.20 -2 5 0 0.20 0.50 -2 5 0 0.10 0.50 -2 5 0 -0.30 1.10 -1 5 0 406.26 22.50 -1 5 0 411.06 22.50 0 -5 0 44.80 3.10 0 -5 0 43.30 3.00 0 5 0 44.90 3.10 0 5 0 45.60 3.10 0 5 0 39.90 2.80 -1 -5 0 380.66 20.70 -1 -5 0 342.27 20.00 -1 -5 0 344.17 20.50 1 5 0 386.16 20.70 1 5 0 370.76 20.60 -2 -5 0 32.60 3.60 -2 -5 0 32.60 3.50 2 5 0 36.30 3.40 2 5 0 32.80 3.30 -3 -5 0 52.09 4.60 -3 -5 0 50.89 4.60 3 5 0 52.39 4.50 3 5 0 49.90 4.40 -4 -5 0 127.09 9.20 4 5 0 129.29 8.90 -5 -5 0 20.60 3.90 5 5 0 19.10 3.70 -6 -5 0 70.09 7.80 6 5 0 79.09 7.20 -7 -5 0 28.60 5.50 7 5 0 20.60 4.50 -8 -5 0 19.80 5.30 -8 6 0 28.40 5.00 -7 6 0 13.20 3.30 -6 6 0 1.30 1.70 -6 6 0 3.70 2.00 -5 6 0 14.20 2.40 -5 6 0 18.50 3.10 -5 6 0 13.10 2.20 4 -6 0 115.29 7.00 -4 6 0 123.89 7.50 -4 6 0 127.19 8.30 -4 6 0 118.99 7.40 -3 6 0 0.10 1.10 -3 6 0 0.20 0.70 -3 6 0 0.70 0.70 -2 6 0 358.36 21.80 -2 6 0 383.46 20.90 -2 6 0 389.86 20.80 1 -6 0 21.10 1.50 1 -6 0 20.10 1.40 -1 6 0 19.10 1.60 0 -6 0 680.43 37.80 0 -6 0 654.33 37.90 0 6 0 733.83 37.90 0 6 0 652.73 37.70 0 6 0 710.43 37.90 -1 -6 0 17.70 2.20 -1 -6 0 19.50 2.40 -1 -6 0 13.30 1.20 1 6 0 23.00 2.50 1 6 0 19.90 2.30 -2 -6 0 318.67 18.90 -2 -6 0 316.97 19.50 -2 -6 0 347.27 19.80 2 6 0 332.07 19.60 2 6 0 381.46 19.80 -3 -6 0 19.90 3.20 3 6 0 21.40 3.60 3 6 0 20.30 3.10 -4 -6 0 74.69 6.60 4 6 0 79.69 6.30 -5 -6 0 44.60 5.70 5 6 0 35.90 4.80 -6 -6 0 16.50 4.00 6 6 0 9.00 3.30 -7 -6 0 -0.90 3.20 7 6 0 -3.70 2.10 -8 -6 0 29.80 6.70 8 6 0 34.30 8.30 -8 7 0 52.39 6.50 -7 7 0 0.90 2.10 -6 7 0 126.79 8.70 5 -7 0 16.60 1.70 -5 7 0 16.80 2.40 -5 7 0 14.90 3.20 -5 7 0 20.10 2.60 -4 7 0 119.29 7.10 -4 7 0 110.49 7.10 -4 7 0 117.09 8.20 -3 7 0 40.40 2.70 -3 7 0 37.30 2.70 -3 7 0 45.50 4.00 -2 7 0 42.80 2.70 -2 7 0 42.40 3.90 -2 7 0 45.00 2.80 1 -7 0 44.80 2.80 1 -7 0 45.50 3.00 -1 7 0 47.60 3.10 0 -7 0 140.19 8.60 0 -7 0 140.99 8.50 0 7 0 156.88 8.70 0 7 0 133.19 8.30 0 7 0 144.09 8.60 -1 -7 0 42.70 3.80 -1 -7 0 43.40 3.70 1 7 0 42.00 3.70 1 7 0 46.20 3.60 -2 -7 0 196.58 12.20 -2 -7 0 195.08 12.60 -2 -7 0 188.38 11.30 2 7 0 214.08 12.30 2 7 0 189.88 12.00 -3 -7 0 5.80 2.10 3 7 0 6.70 2.10 -4 -7 0 290.87 18.00 4 7 0 283.17 17.70 -5 -7 0 23.40 4.50 5 7 0 20.60 3.80 -6 -7 0 130.89 10.40 6 7 0 110.19 9.30 -7 -7 0 -2.60 3.20 7 7 0 1.10 2.90 -7 8 0 56.89 5.60 -6 8 0 0.30 2.30 -6 8 0 0.80 1.60 -5 8 0 97.99 6.40 -5 8 0 91.09 6.30 -5 8 0 95.09 7.60 -4 8 0 10.20 1.40 -4 8 0 7.30 2.50 -4 8 0 7.80 1.30 -3 8 0 62.09 4.00 -3 8 0 60.49 5.30 -3 8 0 72.49 4.00 -2 8 0 256.67 15.20 -2 8 0 280.47 15.30 -2 8 0 301.17 16.80 1 -8 0 0.80 0.80 1 -8 0 1.00 0.60 -1 8 0 1.30 0.80 0 -8 0 484.65 30.00 0 -8 0 547.55 30.00 0 8 0 521.65 29.80 0 8 0 572.04 30.10 0 8 0 566.14 30.10 -1 -8 0 81.49 6.10 -1 -8 0 95.79 6.30 1 8 0 86.69 6.20 1 8 0 98.29 6.30 -2 -8 0 305.57 17.60 -2 -8 0 327.87 18.80 2 8 0 298.67 18.50 2 8 0 327.97 18.70 -3 -8 0 110.29 7.80 -3 -8 0 99.69 6.60 3 8 0 94.29 7.40 -4 -8 0 27.00 4.20 4 8 0 26.80 4.20 -5 -8 0 104.69 8.90 5 8 0 96.19 8.00 -6 -8 0 1.40 3.10 6 8 0 -1.30 2.40 -7 -8 0 35.10 6.30 7 8 0 51.39 7.10 -7 9 0 2.90 1.90 -6 9 0 41.60 4.10 -6 9 0 49.30 5.80 -5 9 0 49.70 5.70 -5 9 0 46.00 3.60 -4 9 0 68.59 4.40 -4 9 0 71.99 4.50 -4 9 0 81.19 6.50 -3 9 0 245.68 15.80 -3 9 0 260.07 14.10 -2 9 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229.38 14.50 -3 -10 0 225.18 12.90 3 10 0 204.38 14.10 -4 -10 0 2.10 2.70 4 10 0 8.70 2.70 -5 -10 0 130.09 10.40 5 10 0 126.39 10.00 -6 -10 0 -2.70 2.80 6 10 0 -3.40 2.40 -7 -10 0 69.49 9.10 7 10 0 64.69 8.40 -6 11 0 21.00 4.30 -5 11 0 9.60 3.30 -4 11 0 47.30 5.90 -3 11 0 115.19 8.90 -2 11 0 9.70 2.90 -2 11 0 17.10 1.70 -2 11 0 15.80 1.80 1 -11 0 180.48 9.90 1 -11 0 162.28 10.10 -1 11 0 167.08 10.30 -1 11 0 185.48 10.70 -1 11 0 162.28 10.20 0 -11 0 -0.90 1.10 0 11 0 1.60 1.40 0 11 0 0.10 1.10 0 11 0 -1.90 0.80 -1 -11 0 127.09 8.20 1 11 0 110.09 8.00 1 11 0 113.09 8.10 -2 -11 0 12.60 2.70 2 11 0 15.00 3.00 2 11 0 15.80 3.00 -3 -11 0 18.80 1.90 -3 -11 0 16.70 3.50 3 11 0 21.70 3.80 -4 -11 0 65.89 7.30 4 11 0 69.79 6.50 -5 -11 0 -0.20 2.80 5 11 0 0.80 2.50 -6 -11 0 38.10 6.40 6 11 0 38.90 6.10 -6 12 0 10.00 3.60 -5 12 0 28.10 4.80 -4 12 0 81.99 7.70 -3 12 0 147.69 10.90 -2 12 0 172.88 10.30 -2 12 0 172.58 10.20 -2 12 0 186.88 12.40 1 -12 0 2.60 1.20 1 -12 0 5.10 1.20 -1 12 0 3.40 1.40 -1 12 0 4.00 1.70 -1 12 0 4.80 1.50 0 -12 0 215.28 12.60 0 12 0 209.38 12.70 0 12 0 197.48 11.70 -1 -12 0 22.40 3.40 1 12 0 29.80 3.80 1 12 0 30.90 4.00 -2 -12 0 137.59 9.60 2 12 0 126.79 9.40 2 12 0 131.69 9.50 -3 -12 0 23.40 4.30 3 12 0 25.10 4.20 -4 -12 0 21.10 4.50 4 12 0 17.50 3.90 -5 -12 0 63.79 7.90 5 12 0 39.50 5.90 -6 -12 0 5.90 4.00 6 12 0 -0.50 2.60 -6 13 0 40.40 6.40 -5 13 0 -0.20 2.50 -4 13 0 140.89 10.80 -3 13 0 84.89 7.90 -2 13 0 0.30 2.80 -2 13 0 4.50 1.20 -2 13 0 9.20 2.30 -2 13 0 3.40 1.40 1 -13 0 23.20 2.60 -1 13 0 19.30 2.80 -1 13 0 21.80 3.10 -1 13 0 22.20 2.80 0 -13 0 122.29 8.10 0 13 0 117.09 8.10 -1 -13 0 143.39 10.00 1 13 0 162.18 10.20 1 13 0 132.69 9.80 -2 -13 0 86.09 7.00 2 13 0 70.89 6.70 -3 -13 0 -1.00 2.20 3 13 0 -0.20 2.20 -4 -13 0 179.98 12.70 4 13 0 159.38 12.10 -5 -13 0 -2.10 2.90 5 13 0 4.50 3.10 -6 -13 0 47.20 7.10 6 13 0 53.99 7.30 -6 14 0 -1.80 3.60 -5 14 0 12.20 4.00 -4 14 0 6.30 3.10 -3 14 0 7.00 3.30 -3 14 0 9.60 2.90 -2 14 0 202.18 14.00 -2 14 0 186.88 11.60 -2 14 0 200.48 12.70 -1 14 0 2.60 1.80 -1 14 0 2.40 1.50 -1 -14 0 31.50 4.10 1 14 0 24.20 3.90 -2 -14 0 49.40 5.80 2 14 0 56.69 6.30 -3 -14 0 29.10 4.80 3 14 0 23.00 4.20 -4 -14 0 40.50 6.20 4 14 0 25.20 4.80 -5 -14 0 0.40 3.10 5 14 0 -3.80 2.60 -5 15 0 5.10 3.60 -4 15 0 42.70 5.90 -4 15 0 37.20 5.90 -3 15 0 42.40 6.40 -3 15 0 52.69 6.10 -2 15 0 0.10 1.40 -2 15 0 2.30 3.10 -2 15 0 -0.90 2.00 -1 15 0 89.59 6.60 2 15 0 55.59 6.30 -3 -15 0 90.19 8.30 3 15 0 82.29 8.00 -4 -15 0 15.50 4.20 4 15 0 18.00 4.30 -5 -15 0 1.80 3.80 5 15 0 5.30 3.50 -5 16 0 57.59 8.20 -5 16 0 43.80 6.80 -4 16 0 -1.80 2.90 -4 16 0 -0.60 2.30 -3 16 0 14.10 4.50 -3 16 0 11.70 3.80 -2 16 0 -1.40 2.80 -2 16 0 -2.00 1.40 -1 16 0 10.10 2.40 0 16 0 12.90 3.10 2 16 0 9.50 3.30 3 16 0 85.89 9.10 4 16 0 1.40 3.00 -4 17 0 6.40 4.00 -3 17 0 42.90 6.80 -2 17 0 0.30 3.10 -2 17 0 0.10 1.50 -1 17 0 63.99 5.40 -1 17 0 57.59 7.90 0 17 0 2.30 2.30 3 17 0 14.10 4.10 4 17 0 10.10 4.30 -3 18 0 0.60 3.60 -2 18 0 29.10 6.50 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60.19 7.80 -2 15 -1 19.00 4.90 -2 15 -1 29.00 3.80 -2 15 -1 28.60 3.30 -3 15 -1 86.99 9.20 -3 15 -1 76.79 7.00 -4 15 -1 25.80 5.50 -5 15 -1 22.30 4.80 5 14 -1 59.09 7.60 -5 -14 1 58.69 7.60 4 14 -1 5.20 3.00 -4 -14 1 2.90 3.50 3 14 -1 89.99 8.10 -3 -14 1 90.09 8.20 2 14 -1 1.80 2.40 -2 -14 1 3.60 2.60 -1 -14 1 2.20 2.00 0 14 -1 259.77 16.00 -1 14 -1 -1.20 2.50 -1 14 -1 1.70 1.50 -1 14 -1 0.80 1.60 -2 14 -1 59.89 7.20 -2 14 -1 68.69 5.70 -2 14 -1 62.39 4.90 -3 14 -1 50.19 6.70 -3 14 -1 47.80 3.30 -4 14 -1 13.20 4.30 -5 14 -1 28.30 5.20 -6 14 -1 1.90 3.50 6 13 -1 87.09 9.40 -6 -13 1 72.29 9.10 5 13 -1 -0.40 2.70 -5 -13 1 2.10 3.30 4 13 -1 88.59 8.50 -4 -13 1 105.49 9.20 3 13 -1 73.49 7.80 -3 -13 1 82.89 8.40 2 13 -1 217.98 14.60 -2 -13 1 227.78 14.80 1 13 -1 41.40 4.60 -1 -13 1 30.20 4.20 0 13 -1 35.40 4.00 0 -13 1 41.80 4.40 -1 13 -1 67.69 5.20 -1 13 -1 60.09 5.00 -1 13 -1 70.99 5.20 1 -13 1 70.69 5.30 -2 13 -1 54.19 4.10 -2 13 -1 60.99 4.60 -2 13 -1 64.39 7.20 -3 13 -1 18.60 1.80 -3 13 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9 59.29 7.40 1 9 -9 142.39 11.30 1 9 -9 176.08 12.00 -1 -9 9 157.68 10.00 -1 -9 9 173.58 12.10 0 9 -9 14.40 3.50 0 9 -9 11.30 3.30 0 9 -9 12.20 2.40 0 -9 9 14.60 3.90 -1 9 -9 208.78 13.80 -1 9 -9 214.68 13.80 -1 9 -9 207.38 14.20 -1 9 -9 190.68 12.80 1 -9 9 214.78 13.90 -2 9 -9 10.10 2.90 -2 9 -9 13.50 3.40 -2 9 -9 13.40 3.70 2 -9 9 13.70 3.00 -3 9 -9 82.39 8.70 -3 9 -9 112.19 8.20 3 -9 9 108.59 7.70 -4 9 -9 9.60 3.80 -4 9 -9 -0.20 2.20 -5 9 -9 53.19 5.90 -5 9 -9 67.69 8.40 -6 9 -9 20.10 5.30 -6 9 -9 16.60 3.40 -7 9 -9 3.80 2.70 -7 9 -9 11.10 4.60 6 8 -9 -0.50 3.80 -6 -8 9 4.00 4.30 5 8 -9 107.59 10.20 -5 -8 9 109.69 10.60 4 8 -9 14.70 4.30 4 8 -9 17.30 3.40 -4 -8 9 12.00 4.20 3 8 -9 178.08 11.30 3 8 -9 153.38 11.80 -3 -8 9 157.58 10.90 -3 -8 9 144.49 12.10 2 8 -9 0.00 1.90 2 8 -9 2.70 2.60 -2 -8 9 -1.80 2.60 -2 -8 9 -3.40 1.60 1 8 -9 160.98 10.30 1 8 -9 176.28 11.60 1 8 -9 165.78 11.80 -1 -8 9 172.08 12.10 -1 -8 9 156.68 10.40 0 8 -9 13.00 3.10 0 8 -9 9.40 3.10 0 8 -9 9.90 2.20 0 -8 9 8.00 3.00 -1 8 -9 42.10 5.70 -1 8 -9 54.99 5.90 -1 8 -9 46.50 4.40 -1 8 -9 45.30 5.40 1 -8 9 53.99 6.10 -2 8 -9 5.50 2.40 -2 8 -9 7.70 3.20 -2 8 -9 6.10 2.80 2 -8 9 5.30 2.40 -3 8 -9 39.60 4.80 -3 8 -9 30.60 5.60 -3 8 -9 42.50 5.10 3 -8 9 38.20 4.40 -4 8 -9 1.50 2.30 -4 8 -9 3.30 3.00 -5 8 -9 113.29 10.10 -5 8 -9 107.49 8.50 -6 8 -9 1.60 2.20 -6 8 -9 -0.40 3.40 -7 8 -9 95.09 10.60 -7 8 -9 77.99 7.70 6 7 -9 16.00 5.20 -6 -7 9 9.00 4.20 5 7 -9 7.00 4.10 -5 -7 9 4.80 3.90 4 7 -9 53.89 5.50 4 7 -9 42.50 6.40 -4 -7 9 69.09 8.20 -4 -7 9 45.70 5.90 3 7 -9 40.70 5.70 3 7 -9 39.20 4.90 -3 -7 9 47.50 5.50 -3 -7 9 38.80 6.10 2 7 -9 57.89 5.60 2 7 -9 63.79 6.90 -2 -7 9 53.69 5.10 -2 -7 9 50.39 6.60 1 7 -9 201.38 11.90 1 7 -9 196.18 12.80 1 7 -9 180.08 12.80 -1 -7 9 180.98 13.10 -1 -7 9 187.28 12.10 0 7 -9 0.70 2.10 0 7 -9 0.50 1.50 0 7 -9 -0.50 2.00 0 -7 9 -1.80 1.40 0 -7 9 2.80 2.30 -1 7 -9 313.77 20.00 -1 7 -9 321.27 19.80 -1 7 -9 287.27 19.10 -1 7 -9 345.47 20.00 1 -7 9 352.96 20.10 -2 7 -9 10.70 3.40 -2 7 -9 10.80 3.20 -2 7 -9 13.30 3.00 2 -7 9 11.20 2.70 -3 7 -9 222.98 15.00 -3 7 -9 245.08 15.00 -3 7 -9 206.48 15.60 3 -7 9 258.27 14.80 -4 7 -9 38.80 5.60 -4 7 -9 34.30 4.80 -4 7 -9 25.40 5.10 4 -7 9 38.20 4.30 -5 7 -9 50.09 5.70 -5 7 -9 46.50 6.90 -6 7 -9 49.30 5.90 -6 7 -9 62.89 8.10 -7 7 -9 20.90 5.50 -7 7 -9 13.40 3.80 6 6 -9 1.10 3.50 -6 -6 9 6.60 4.10 5 6 -9 39.60 6.40 -5 -6 9 48.70 6.50 -5 -6 9 37.90 6.40 4 6 -9 1.00 2.80 4 6 -9 -1.20 1.70 -4 -6 9 -0.50 2.90 -4 -6 9 0.20 2.20 3 6 -9 82.49 7.70 3 6 -9 88.89 6.70 -3 -6 9 78.89 6.90 -3 -6 9 77.29 8.70 2 6 -9 112.99 9.00 2 6 -9 125.09 8.70 -2 -6 9 107.59 9.20 -2 -6 9 118.79 8.50 1 6 -9 32.90 4.50 1 6 -9 43.40 4.10 1 6 -9 48.60 5.70 -1 -6 9 45.70 4.50 -1 -6 9 51.09 6.20 0 6 -9 485.55 29.20 0 6 -9 465.25 29.10 0 6 -9 529.15 28.80 0 6 -9 495.15 29.40 0 -6 9 507.35 28.70 0 -6 9 493.45 29.50 -1 6 -9 11.10 2.70 -1 6 -9 12.60 3.00 -1 6 -9 9.50 2.30 -1 6 -9 9.30 3.00 1 -6 9 4.60 2.60 -2 6 -9 526.15 29.10 -2 6 -9 464.85 29.30 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5 -9 0.60 1.80 -2 5 -9 0.40 2.00 2 -5 9 -2.00 1.60 -3 5 -9 -2.20 2.00 -3 5 -9 -1.20 2.00 -3 5 -9 0.10 2.00 3 -5 9 -1.00 1.60 -4 5 -9 73.19 8.20 -4 5 -9 74.79 6.70 -4 5 -9 85.59 6.80 4 -5 9 80.39 6.20 -5 5 -9 -2.30 1.90 -5 5 -9 -2.60 2.40 5 -5 9 -1.80 1.50 -6 5 -9 122.49 9.90 -6 5 -9 143.79 11.40 -7 5 -9 5.50 4.10 -7 5 -9 6.80 3.10 6 4 -9 12.00 4.10 -6 -4 9 15.90 4.40 -6 -4 9 17.60 5.00 5 4 -9 21.80 4.80 -5 -4 9 19.70 4.60 -5 -4 9 16.10 4.30 4 4 -9 9.70 3.20 4 4 -9 12.70 2.20 -4 -4 9 5.50 2.90 -4 -4 9 14.10 3.70 3 4 -9 115.99 7.70 3 4 -9 110.79 8.70 -3 -4 9 97.19 8.90 -3 -4 9 103.19 8.40 2 4 -9 98.79 7.30 2 4 -9 102.49 8.00 -2 -4 9 96.99 7.70 -2 -4 9 96.49 8.10 1 4 -9 67.59 5.70 1 4 -9 73.39 5.50 1 4 -9 57.49 5.80 -1 -4 9 63.79 5.70 -1 -4 9 61.39 6.20 0 4 -9 347.97 20.40 0 4 -9 335.67 20.50 0 4 -9 350.16 20.20 0 4 -9 320.57 20.30 0 -4 9 314.97 20.50 0 -4 9 341.57 20.20 -1 4 -9 7.30 2.50 -1 4 -9 8.30 2.60 -1 4 -9 5.30 2.00 -1 4 -9 3.90 2.30 1 -4 9 2.40 2.00 1 -4 9 3.80 2.20 -2 4 -9 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254.97 15.60 0 -6 10 222.98 14.50 -1 6 -10 65.79 6.40 -1 6 -10 61.59 6.70 -1 6 -10 67.69 6.30 1 -6 10 70.19 5.80 1 -6 10 67.59 6.40 -2 6 -10 230.18 15.30 -2 6 -10 234.38 15.80 -2 6 -10 260.37 15.60 2 -6 10 225.98 15.10 -3 6 -10 30.20 5.30 -3 6 -10 30.10 4.40 -3 6 -10 25.70 4.30 3 -6 10 24.70 3.70 -4 6 -10 129.79 9.40 -4 6 -10 112.99 10.20 -4 6 -10 114.79 9.10 4 -6 10 120.69 8.60 -5 6 -10 34.80 4.80 -5 6 -10 38.00 6.40 -6 6 -10 31.40 5.00 -6 6 -10 48.30 7.30 -7 6 -10 16.70 4.10 -7 6 -10 21.90 5.70 6 5 -10 47.20 7.10 -6 -5 10 61.79 7.80 -6 -5 10 73.59 9.40 5 5 -10 4.20 3.10 -5 -5 10 7.10 3.80 -5 -5 10 6.60 3.70 4 5 -10 196.98 14.20 -4 -5 10 197.68 13.80 -4 -5 10 200.68 14.70 3 5 -10 1.10 1.90 3 5 -10 1.50 2.50 -3 -5 10 1.20 2.90 -3 -5 10 -1.50 2.40 2 5 -10 192.38 12.70 2 5 -10 193.08 13.30 -2 -5 10 195.18 13.00 -2 -5 10 193.18 13.60 1 5 -10 3.10 2.30 1 5 -10 1.20 1.80 1 5 -10 1.50 2.20 -1 -5 10 -1.10 2.10 -1 -5 10 0.40 2.00 0 5 -10 180.08 12.00 0 5 -10 185.78 12.10 0 -5 10 151.98 11.30 0 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2.50 2.50 -2 5 -11 72.89 7.30 -2 5 -11 86.59 7.30 -2 5 -11 83.39 7.10 2 -5 11 77.29 6.80 -3 5 -11 3.20 2.80 -3 5 -11 4.10 2.90 -3 5 -11 2.20 2.10 3 -5 11 4.20 2.30 -4 5 -11 1.80 2.60 -4 5 -11 3.90 3.50 -4 5 -11 3.60 2.80 4 -5 11 1.90 2.30 -5 5 -11 39.50 6.60 -5 5 -11 33.60 5.30 5 -5 11 43.70 5.70 -6 5 -11 165.18 12.90 -6 5 -11 139.69 11.30 -7 5 -11 3.40 3.00 -7 5 -11 1.20 3.50 6 4 -11 23.00 5.40 -6 -4 11 30.20 6.40 -6 -4 11 16.50 5.10 5 4 -11 1.20 3.40 -5 -4 11 4.50 4.00 -5 -4 11 0.80 3.50 4 4 -11 1.90 3.10 -4 -4 11 5.90 3.30 -4 -4 11 5.00 3.60 3 4 -11 12.20 2.70 3 4 -11 9.20 3.30 -3 -4 11 7.70 3.60 -3 -4 11 7.60 3.40 2 4 -11 124.59 9.90 2 4 -11 134.59 9.40 -2 -4 11 118.09 10.20 -2 -4 11 133.99 9.90 1 4 -11 10.80 3.10 1 4 -11 11.00 3.20 -1 -4 11 9.10 3.10 -1 -4 11 12.90 3.40 0 4 -11 535.65 30.40 0 4 -11 456.55 29.30 0 4 -11 500.55 29.50 0 -4 11 468.05 29.50 0 -4 11 518.95 29.40 -1 4 -11 1.50 2.40 -1 4 -11 -1.50 2.00 1 -4 11 1.10 2.10 1 -4 11 0.90 2.20 -2 4 -11 286.77 18.90 -2 4 -11 315.47 19.00 -2 4 -11 298.07 18.50 2 -4 11 278.67 18.20 -3 4 -11 28.80 4.50 -3 4 -11 20.40 4.00 -3 4 -11 30.30 5.00 3 -4 11 23.60 3.80 -4 4 -11 447.46 27.00 -4 4 -11 444.16 27.90 -4 4 -11 464.35 27.80 4 -4 11 444.16 26.60 -5 4 -11 -1.20 2.30 -5 4 -11 5.20 3.40 5 -4 11 -0.20 2.00 -6 4 -11 83.79 8.10 -7 4 -11 4.60 3.40 -7 4 -11 4.90 3.80 6 3 -11 25.10 8.40 -6 -3 11 48.60 7.70 -6 -3 11 34.40 6.60 5 3 -11 11.00 4.00 -5 -3 11 12.20 4.20 4 3 -11 100.69 8.70 -4 -3 11 104.49 9.40 -4 -3 11 84.49 8.60 3 3 -11 1.40 2.60 3 3 -11 0.20 1.70 -3 -3 11 5.60 3.10 -3 -3 11 0.80 2.60 2 3 -11 147.39 10.90 2 3 -11 135.49 10.10 -2 -3 11 139.99 11.10 -2 -3 11 183.68 11.60 1 3 -11 79.29 7.30 1 3 -11 85.39 7.10 -1 -3 11 78.59 7.50 -1 -3 11 96.19 7.50 0 3 -11 61.39 5.70 0 3 -11 55.79 6.20 0 -3 11 55.59 6.40 0 -3 11 52.09 5.90 -1 3 -11 376.96 23.30 -1 3 -11 403.26 23.60 1 -3 11 380.06 23.30 1 -3 11 370.46 23.10 -2 3 -11 2.30 2.50 -2 3 -11 6.60 2.90 -2 3 -11 4.30 2.60 2 -3 11 6.70 2.70 2 -3 11 2.10 2.10 -3 3 -11 181.08 12.60 -3 3 -11 172.48 12.80 -3 3 -11 196.68 13.20 3 -3 11 183.48 12.30 -4 3 -11 56.39 6.30 -4 3 -11 51.79 6.90 4 -3 11 57.69 5.50 -5 3 -11 50.59 6.90 -5 3 -11 40.90 5.70 5 -3 11 52.29 5.80 -6 3 -11 85.49 9.50 -6 3 -11 80.29 7.90 -7 3 -11 1.90 3.80 -7 3 -11 4.50 3.30 -6 -2 11 3.60 4.00 -6 -2 11 5.20 4.10 5 2 -11 124.59 10.50 -5 -2 11 134.49 11.50 -5 -2 11 126.29 10.80 4 2 -11 10.50 3.50 -4 -2 11 19.40 4.60 -4 -2 11 8.10 3.50 3 2 -11 202.88 13.50 3 2 -11 191.58 12.10 -3 -2 11 189.98 13.90 -3 -2 11 194.18 13.70 2 2 -11 9.80 2.50 2 2 -11 12.40 3.20 -2 -2 11 11.20 2.60 -2 -2 11 14.30 3.70 -2 -2 11 8.70 3.20 1 2 -11 136.49 9.90 1 2 -11 133.19 10.10 -1 -2 11 151.18 10.40 -1 -2 11 159.38 10.90 -1 -2 11 134.19 10.50 0 2 -11 40.60 5.20 0 2 -11 41.70 5.10 0 -2 11 26.10 4.40 0 -2 11 40.30 5.30 -1 2 -11 17.50 3.50 -1 2 -11 19.40 3.80 1 -2 11 24.00 4.00 1 -2 11 22.80 3.80 -2 2 -11 35.20 5.00 -2 2 -11 28.90 4.70 2 -2 11 33.10 4.90 2 -2 11 41.00 4.80 -3 2 -11 22.60 4.40 -3 2 -11 13.50 3.60 3 -2 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0.00 0 19 14 -0.02 0.00 1 19 14 0.31 0.00 2 19 14 0.39 0.00 1 -14 15 0.20 0.00 -1 -13 15 -0.21 0.00 0 -13 15 -1.03 0.00 1 -13 15 0.20 0.00 2 -13 15 -0.73 0.00 3 -13 15 -0.09 0.00 -2 -12 15 -0.34 0.00 -1 -12 15 1.19 0.00 3 -12 15 1.15 0.00 4 -12 15 -0.55 0.00 -3 -11 15 0.89 0.00 -2 -11 15 -0.31 0.00 4 -11 15 -0.58 0.00 5 -11 15 0.43 0.00 -3 -10 15 0.29 0.00 5 -10 15 -0.43 0.00 -4 -9 15 -0.49 0.00 6 -9 15 0.67 0.00 -4 -8 15 -0.53 0.00 6 -8 15 1.12 0.00 -5 -6 15 -0.12 0.00 7 -6 15 -0.27 0.00 -5 -5 15 -1.15 0.00 7 -5 15 0.49 0.00 -5 -4 15 -0.72 0.00 7 -4 15 0.12 0.00 -6 0 15 -0.59 0.00 8 0 15 -0.13 0.00 -6 1 15 1.00 0.00 8 1 15 -0.27 0.00 -6 2 15 -2.46 0.00 8 2 15 0.66 0.00 -6 3 15 1.86 0.00 8 3 15 -0.80 0.00 -6 4 15 -2.30 0.00 8 4 15 0.44 0.00 -6 5 15 1.37 0.00 7 8 15 1.83 0.00 -5 9 15 2.30 0.00 7 9 15 0.97 0.00 -5 10 15 0.96 0.00 7 10 15 0.89 0.00 -5 11 15 0.75 0.00 6 12 15 -0.50 0.00 -4 13 15 -0.18 0.00 6 13 15 0.12 0.00 -4 14 15 0.65 0.00 5 14 15 -1.06 0.00 -3 15 15 -0.72 0.00 5 15 15 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16 -0.31 0.00 -4 13 16 0.12 0.00 6 13 16 -0.92 0.00 -3 14 16 0.22 0.00 5 14 16 0.25 0.00 -3 15 16 0.60 0.00 4 15 16 1.07 0.00 5 15 16 0.24 0.00 -2 16 16 -1.11 0.00 4 16 16 1.00 0.00 -1 17 16 -0.05 0.00 0 17 16 0.56 0.00 1 17 16 -0.95 0.00 2 17 16 0.31 0.00 3 17 16 -1.09 0.00 0 18 16 0.64 0.00 1 18 16 0.15 0.00 2 18 16 0.25 0.00 1 -12 17 0.12 0.00 2 -12 17 -0.01 0.00 -1 -11 17 0.66 0.00 0 -11 17 -0.45 0.00 1 -11 17 0.75 0.00 2 -11 17 0.10 0.00 3 -11 17 0.13 0.00 -2 -10 17 -1.67 0.00 -1 -10 17 -1.18 0.00 3 -10 17 -0.09 0.00 4 -10 17 -1.13 0.00 -2 -9 17 2.13 0.00 4 -9 17 1.09 0.00 5 -9 17 0.38 0.00 -3 -8 17 -1.64 0.00 5 -8 17 -1.18 0.00 -3 -7 17 0.97 0.00 6 -7 17 0.28 0.00 -4 -6 17 -0.59 0.00 6 -6 17 -0.24 0.00 -4 -5 17 1.04 0.00 6 -5 17 0.58 0.00 -4 -4 17 0.96 0.00 7 -3 17 0.10 0.00 7 -2 17 0.10 0.00 -5 -1 17 -0.75 0.00 7 -1 17 0.01 0.00 -5 0 17 0.26 0.00 7 0 17 0.14 0.00 -5 1 17 -1.28 0.00 7 1 17 0.57 0.00 -5 2 17 1.15 0.00 7 2 17 0.55 0.00 -5 3 17 -0.68 0.00 7 3 17 0.80 0.00 -5 4 17 0.31 0.00 7 4 17 0.78 0.00 -5 5 17 1.28 0.00 7 5 17 -0.32 0.00 -5 6 17 -0.03 0.00 7 6 17 -0.14 0.00 -5 7 17 0.70 0.00 7 7 17 -1.64 0.00 7 8 17 -0.38 0.00 -4 10 17 0.17 0.00 6 10 17 0.29 0.00 -4 11 17 0.84 0.00 6 11 17 -1.23 0.00 -4 12 17 0.20 0.00 6 12 17 0.28 0.00 -3 13 17 0.17 0.00 5 13 17 -0.81 0.00 -3 14 17 -0.22 0.00 5 14 17 0.65 0.00 -2 15 17 0.16 0.00 4 15 17 -0.13 0.00 -1 16 17 -0.05 0.00 3 16 17 0.34 0.00 0 17 17 -0.11 0.00 1 17 17 -1.00 0.00 2 17 17 -0.43 0.00 1 -11 18 0.29 0.00 2 -11 18 0.48 0.00 -1 -10 18 -1.01 0.00 0 -10 18 -0.72 0.00 1 -10 18 -0.69 0.00 2 -10 18 -0.49 0.00 3 -10 18 -0.63 0.00 -1 -9 18 1.23 0.00 3 -9 18 2.05 0.00 4 -9 18 0.70 0.00 -2 -8 18 -0.97 0.00 4 -8 18 -2.82 0.00 5 -8 18 0.03 0.00 -3 -7 18 0.50 0.00 5 -7 18 0.99 0.00 -3 -6 18 -0.71 0.00 5 -6 18 -1.97 0.00 -3 -5 18 0.08 0.00 6 -5 18 0.60 0.00 -4 -4 18 0.52 0.00 6 -4 18 -1.13 0.00 -4 -3 18 -0.36 0.00 6 -3 18 0.94 0.00 -4 -2 18 1.43 0.00 -4 -1 18 0.77 0.00 7 -1 18 -0.21 0.00 7 0 18 -0.96 0.00 7 1 18 0.85 0.00 7 2 18 -0.70 0.00 7 3 18 0.51 0.00 7 4 18 -0.02 0.00 7 5 18 -1.18 0.00 7 6 18 -0.43 0.00 -4 7 18 -1.39 0.00 -4 8 18 1.31 0.00 -4 9 18 0.26 0.00 6 9 18 0.45 0.00 -4 10 18 0.86 0.00 6 10 18 1.48 0.00 -3 11 18 -0.93 0.00 6 11 18 -0.68 0.00 -3 12 18 -0.40 0.00 5 12 18 0.62 0.00 -3 13 18 0.17 0.00 5 13 18 -1.13 0.00 -2 14 18 -1.00 0.00 4 14 18 0.85 0.00 -2 15 18 -0.25 0.00 -1 15 18 0.37 0.00 3 15 18 -0.60 0.00 4 15 18 -0.58 0.00 -1 16 18 0.95 0.00 0 16 18 0.40 0.00 1 16 18 1.04 0.00 2 16 18 0.54 0.00 3 16 18 0.87 0.00 1 -10 19 -0.22 0.00 0 -9 19 -0.17 0.00 1 -9 19 0.09 0.00 2 -9 19 0.57 0.00 3 -9 19 1.37 0.00 -1 -8 19 0.76 0.00 0 -8 19 0.99 0.00 3 -8 19 -1.17 0.00 4 -8 19 -2.00 0.00 -2 -7 19 -1.07 0.00 -1 -7 19 -1.18 0.00 4 -7 19 1.22 0.00 -2 -6 19 0.06 0.00 5 -6 19 -1.16 0.00 -3 -5 19 0.10 0.00 5 -5 19 1.39 0.00 -3 -4 19 0.46 0.00 6 -4 19 -0.30 0.00 -3 -3 19 -0.15 0.00 6 -3 19 0.89 0.00 6 -2 19 -0.03 0.00 -4 -1 19 0.42 0.00 6 -1 19 1.50 0.00 -4 0 19 1.33 0.00 6 0 19 -0.96 0.00 -4 1 19 0.16 0.00 -4 2 19 1.00 0.00 -4 3 19 -0.82 0.00 -4 4 19 0.80 0.00 -4 5 19 -1.22 0.00 -4 6 19 0.36 0.00 6 6 19 2.00 0.00 -4 7 19 -0.89 0.00 6 7 19 0.10 0.00 -4 8 19 0.98 0.00 6 8 19 1.96 0.00 -3 9 19 -2.28 0.00 6 9 19 0.06 0.00 -3 10 19 -0.62 0.00 -3 11 19 -0.18 0.00 5 11 19 -0.91 0.00 -2 12 19 -0.01 0.00 5 12 19 0.67 0.00 -2 13 19 -0.38 0.00 4 13 19 -0.83 0.00 -1 14 19 1.45 0.00 3 14 19 1.58 0.00 4 14 19 -0.07 0.00 -1 15 19 0.28 0.00 0 15 19 -2.05 0.00 1 15 19 0.81 0.00 2 15 19 -1.74 0.00 3 15 19 0.23 0.00 1 16 19 1.08 0.00 0 -8 20 0.67 0.00 1 -8 20 -0.12 0.00 2 -8 20 -0.91 0.00 3 -8 20 -1.02 0.00 -1 -7 20 -1.22 0.00 0 -7 20 -0.83 0.00 1 -7 20 -0.91 0.00 2 -7 20 0.80 0.00 3 -7 20 1.86 0.00 4 -7 20 0.40 0.00 -1 -6 20 1.43 0.00 3 -6 20 -0.52 0.00 4 -6 20 -1.91 0.00 -2 -5 20 -0.40 0.00 4 -5 20 0.23 0.00 5 -5 20 0.52 0.00 -2 -4 20 -0.26 0.00 5 -4 20 -0.57 0.00 -3 -3 20 0.25 0.00 5 -3 20 -0.92 0.00 -3 -2 20 -0.61 0.00 5 -2 20 -1.52 0.00 -3 -1 20 -0.33 0.00 6 -1 20 0.71 0.00 -3 0 20 -1.60 0.00 6 0 20 0.02 0.00 -3 1 20 0.55 0.00 6 1 20 1.43 0.00 -3 2 20 -2.15 0.00 6 2 20 0.08 0.00 6 3 20 -0.23 0.00 6 4 20 0.91 0.00 -3 5 20 0.82 0.00 6 5 20 -1.27 0.00 -3 6 20 -0.43 0.00 6 6 20 0.23 0.00 -3 7 20 -0.26 0.00 6 7 20 -0.16 0.00 -3 8 20 -0.75 0.00 -3 9 20 -1.27 0.00 5 9 20 -0.80 0.00 -2 10 20 1.85 0.00 5 10 20 1.39 0.00 -2 11 20 -0.34 0.00 5 11 20 0.15 0.00 -2 12 20 0.23 0.00 -1 12 20 1.12 0.00 4 12 20 -0.30 0.00 -1 13 20 -0.29 0.00 0 13 20 -1.85 0.00 3 13 20 0.68 0.00 4 13 20 -0.47 0.00 -1 14 20 0.31 0.00 0 14 20 -0.58 0.00 1 14 20 1.73 0.00 2 14 20 -0.52 0.00 3 14 20 0.67 0.00 1 15 20 0.62 0.00 2 15 20 -0.63 0.00 1 -7 21 0.10 0.00 2 -7 21 0.50 0.00 0 -6 21 0.94 0.00 1 -6 21 -0.52 0.00 2 -6 21 0.38 0.00 3 -6 21 0.15 0.00 -1 -5 21 -1.14 0.00 0 -5 21 0.31 0.00 1 -5 21 -1.55 0.00 2 -5 21 -0.12 0.00 3 -5 21 -0.08 0.00 4 -5 21 -0.80 0.00 -1 -4 21 -0.09 0.00 4 -4 21 0.18 0.00 -2 -3 21 0.57 0.00 -1 -3 21 -1.75 0.00 4 -3 21 0.14 0.00 5 -3 21 -0.72 0.00 -2 -2 21 0.38 0.00 5 -2 21 -0.43 0.00 -2 -1 21 1.23 0.00 5 -1 21 -0.78 0.00 -2 0 21 0.17 0.00 5 0 21 -1.63 0.00 -3 1 21 0.76 0.00 5 1 21 -0.81 0.00 -3 2 21 -1.55 0.00 5 2 21 -0.31 0.00 -3 3 21 0.85 0.00 5 3 21 -1.73 0.00 -3 4 21 -1.14 0.00 5 4 21 0.94 0.00 -3 5 21 0.20 0.00 5 5 21 -1.16 0.00 -3 6 21 -0.06 0.00 5 6 21 0.08 0.00 -2 7 21 -0.30 0.00 5 7 21 -0.02 0.00 -2 8 21 0.42 0.00 5 8 21 -0.34 0.00 -2 9 21 -0.07 0.00 5 9 21 -0.34 0.00 -2 10 21 1.16 0.00 -1 10 21 0.33 0.00 4 10 21 0.68 0.00 -1 11 21 -1.17 0.00 3 11 21 -0.31 0.00 4 11 21 -0.71 0.00 -1 12 21 0.35 0.00 0 12 21 0.48 0.00 1 12 21 0.08 0.00 2 12 21 0.03 0.00 3 12 21 0.00 0.00 0 13 21 -0.26 0.00 1 13 21 -0.14 0.00 2 13 21 0.20 0.00 3 13 21 0.50 0.00 1 -5 22 -0.39 0.00 2 -5 22 -0.72 0.00 0 -4 22 0.67 0.00 1 -4 22 0.07 0.00 2 -4 22 0.39 0.00 3 -4 22 0.70 0.00 -1 -3 22 -0.82 0.00 0 -3 22 0.29 0.00 1 -3 22 -0.98 0.00 2 -3 22 -0.84 0.00 3 -3 22 0.41 0.00 4 -3 22 -0.09 0.00 -1 -2 22 0.37 0.00 0 -2 22 1.68 0.00 3 -2 22 0.05 0.00 4 -2 22 -0.27 0.00 -1 -1 22 -1.44 0.00 4 -1 22 0.92 0.00 -2 0 22 0.35 0.00 -1 0 22 0.63 0.00 4 0 22 1.04 0.00 5 0 22 -0.36 0.00 -2 1 22 -0.04 0.00 4 1 22 -0.31 0.00 5 1 22 -0.23 0.00 -2 2 22 0.89 0.00 5 2 22 0.31 0.00 -2 3 22 -0.12 0.00 5 3 22 -0.15 0.00 -2 4 22 1.61 0.00 5 4 22 0.42 0.00 -2 5 22 -0.29 0.00 5 5 22 0.16 0.00 -2 6 22 0.70 0.00 4 6 22 0.83 0.00 5 6 22 -0.34 0.00 -2 7 22 -0.50 0.00 -1 7 22 -1.35 0.00 4 7 22 0.79 0.00 -1 8 22 0.41 0.00 4 8 22 0.54 0.00 -1 9 22 -0.15 0.00 0 9 22 0.32 0.00 3 9 22 -0.92 0.00 4 9 22 0.43 0.00 -1 10 22 0.04 0.00 0 10 22 -0.37 0.00 1 10 22 -1.44 0.00 2 10 22 0.06 0.00 3 10 22 -0.60 0.00 4 10 22 0.18 0.00 0 11 22 0.19 0.00 1 11 22 0.52 0.00 2 11 22 1.21 0.00 3 11 22 -0.11 0.00 1 12 22 -0.54 0.00 2 12 22 0.05 0.00 1 -3 23 -0.07 0.00 2 -3 23 -0.64 0.00 0 -2 23 0.36 0.00 1 -2 23 0.43 0.00 2 -2 23 -0.28 0.00 3 -2 23 0.12 0.00 0 -1 23 -0.59 0.00 1 -1 23 -0.58 0.00 2 -1 23 -1.01 0.00 3 -1 23 0.51 0.00 -1 0 23 1.04 0.00 0 0 23 0.61 0.00 1 0 23 1.02 0.00 2 0 23 0.92 0.00 3 0 23 0.67 0.00 4 0 23 0.15 0.00 -1 1 23 -0.66 0.00 0 1 23 -1.12 0.00 1 1 23 -0.89 0.00 2 1 23 -1.63 0.00 3 1 23 -0.66 0.00 4 1 23 -0.61 0.00 -1 2 23 1.18 0.00 0 2 23 0.54 0.00 3 2 23 1.25 0.00 4 2 23 0.09 0.00 -1 3 23 -1.15 0.00 0 3 23 -1.05 0.00 3 3 23 -0.24 0.00 4 3 23 -0.80 0.00 -1 4 23 0.80 0.00 0 4 23 0.66 0.00 3 4 23 0.42 0.00 4 4 23 -0.44 0.00 -1 5 23 -1.02 0.00 0 5 23 -0.54 0.00 3 5 23 -1.38 0.00 4 5 23 0.09 0.00 -1 6 23 0.16 0.00 0 6 23 0.90 0.00 1 6 23 -0.46 0.00 3 6 23 -0.87 0.00 4 6 23 0.40 0.00 -1 7 23 -0.46 0.00 0 7 23 0.33 0.00 1 7 23 -1.80 0.00 2 7 23 1.03 0.00 3 7 23 -2.05 0.00 4 7 23 0.58 0.00 0 8 23 0.12 0.00 1 8 23 -1.30 0.00 2 8 23 1.90 0.00 3 8 23 -0.84 0.00 0 9 23 0.66 0.00 1 9 23 0.11 0.00 2 9 23 0.92 0.00 3 9 23 -0.62 0.00 1 10 23 -1.01 0.00 2 10 23 0.16 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS # 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 0.500 1.000 191 74 ' ' 2 0.500 0.000 0.000 202 77 ' ' _platon_squeeze_details (replace by semicolon in column 1 when used as .sqf) TITL dwat21_0m_a.res in P-1 CELL 6.9398 16.1260 18.5170 79.34 80.01 89.24 SPGR P-1 # Solvent Accessible Volume = 394.3 # Electrons Found in S.A.V. = 150.7 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.946 0.577 0.060 ! 10.17 eA-3 C102 0.503 0.943 0.922 ! 10.16 eA-3 C103 0.504 1.007 0.958 ! 8.94 eA-3 C104 0.881 0.538 0.919 ! 8.58 eA-3 C105 0.975 0.493 0.962 ! 8.48 eA-3 C106 0.509 0.083 0.908 ! 8.40 eA-3 C107 0.502 0.943 0.859 ! 7.95 eA-3 C108 0.990 0.582 0.128 ! 7.49 eA-3 C109 0.478 0.912 0.156 ! 6.18 eA-3 C110 0.872 0.539 0.843 ! 6.10 eA-3 C111 0.513 0.027 0.831 ! 5.86 eA-3 C112 0.924 0.470 0.827 ! 4.84 eA-3 Q113 0.069 0.841 0.983 ! 2.68 eA-3 Q114 0.684 0.326 0.969 ! 2.39 eA-3 Q115 0.426 0.304 0.003 ! 2.34 eA-3 Q116 0.561 0.279 0.966 ! 1.84 eA-3 Q117 0.807 0.830-0.001 ! 1.73 eA-3 Q118 0.429 0.369-0.003 ! 1.64 eA-3 Q119 0.070 0.124-0.004 ! 1.56 eA-3 Q120 0.056 0.229 0.011 ! 1.40 eA-3 Q121 0.281 0.312 0.014 ! 1.21 eA-3 C122 0.812 0.617 0.921 ! 1.20 eA-3 Q123 0.542 0.384 0.978 ! 1.06 eA-3 C124 0.968 0.483 0.901 ! 1.05 eA-3 C125 0.465 0.872 0.955 ! 1.03 eA-3 Q126 0.371 0.926 0.675 ! 0.96 eA-3 Q127 0.201 0.834 0.953 ! 0.96 eA-3 C128 0.613 0.949 0.050 ! 0.94 eA-3 Q129 0.813 0.523 0.796 ! 0.94 eA-3 C130 0.621 0.016 0.152 ! 0.94 eA-3 Q131 0.280 0.377 0.987 ! 0.90 eA-3 C132 0.897 0.613 0.905 ! 0.90 eA-3 C133 0.149 0.376 0.954 ! 0.89 eA-3 C134 0.559 0.883 0.983 ! 0.87 eA-3 C135 0.521 0.018 0.889 ! 0.86 eA-3 Q136 0.943 0.468 0.095 ! 0.85 eA-3 Q137 0.214 0.542 0.640 ! 0.81 eA-3 C138 0.186 0.514 0.042 ! 0.81 eA-3 Q139 0.289 0.862 0.721 ! 0.81 eA-3 C140 0.646 0.076 0.918 ! 0.79 eA-3 Q141 0.603 0.126 0.299 ! 0.78 eA-3 C142 0.392 0.114 0.876 ! 0.78 eA-3 Q143 0.629 0.417 0.408 ! 0.78 eA-3 C144 0.915 0.431 0.981 ! 0.77 eA-3 C145 0.353 1.002 0.156 ! 0.77 eA-3 C146 0.756 0.551 0.934 ! 0.76 eA-3 Q147 0.197 0.886 0.967 ! 0.74 eA-3 Q148 0.686 0.830 0.984 ! 0.72 eA-3 Q149 0.624 0.909 0.820 ! 0.71 eA-3 C150 0.385 0.032 0.928 ! 0.71 eA-3 Q151 0.728 0.096 0.283 ! 0.70 eA-3 C152 0.159 0.482 0.987 ! 0.70 eA-3 C153 0.531 0.935-0.001 ! 0.69 eA-3 Q154 0.904 0.394 0.610 ! 0.69 eA-3 Q155 0.692 0.579 0.842 ! 0.68 eA-3 Q156 0.653 0.109 0.871 ! 0.68 eA-3 C157 0.089 0.490 0.881 ! 0.68 eA-3 C158 0.620 0.891 0.064 ! 0.68 eA-3 Q159 0.468 0.893 0.832 ! 0.67 eA-3 Q160 0.196 0.248 0.364 ! 0.67 eA-3 Q161 0.346 0.962 0.610 ! 0.67 eA-3 Q162 0.679 0.312 0.246 ! 0.67 eA-3 Q163 0.875 0.077 0.523 ! 0.66 eA-3 Q164 0.539 0.253 0.901 ! 0.66 eA-3 Q165 0.958 0.542 0.794 ! 0.66 eA-3 Q166 0.655 0.079 0.808 ! 0.65 eA-3 Q167 0.504 0.840 0.183 ! 0.65 eA-3 Q168 0.812 0.604 0.266 ! 0.65 eA-3 Q169 0.836 0.577 0.131 ! 0.64 eA-3 C170 0.076 0.624 0.030 ! 0.64 eA-3 Q171 0.841 0.941 0.359 ! 0.64 eA-3 Q172 0.665 0.331 0.531 ! 0.64 eA-3 Q173 0.811 0.908 0.892 ! 0.63 eA-3 Q174 0.224 0.392 0.425 ! 0.63 eA-3 Q175 0.502 0.057 0.421 ! 0.63 eA-3 C176 0.111 0.449 0.826 ! 0.62 eA-3 Q177 0.439 0.769 0.075 ! 0.62 eA-3 Q178 0.708 0.501 0.500 ! 0.62 eA-3 Q179 0.756 0.940 0.001 ! 0.61 eA-3 Q180 0.440 0.961 0.796 ! 0.61 eA-3 Q181 0.032 0.588 0.888 ! 0.61 eA-3 Q182 0.818 0.301 0.983 ! 0.61 eA-3 Q183 0.848 0.731 0.982 ! 0.61 eA-3 Q184 0.634 0.946 0.169 ! 0.61 eA-3 C185 0.032 0.372-0.002 ! 0.61 eA-3 Q186 0.710 0.995 0.630 ! 0.61 eA-3 Q187 0.309 0.174 0.622 ! 0.61 eA-3 Q188 0.935 0.476 0.761 ! 0.61 eA-3 C189 0.431 0.069 0.196 ! 0.60 eA-3 Q190 0.967 0.703 0.843 ! 0.60 eA-3 Q191 0.219 0.623 0.376 ! 0.60 eA-3 Q192 0.802 0.223 0.006 ! 0.60 eA-3 Q193 0.476 0.599 0.310 ! 0.60 eA-3 Q194 0.964 0.688 0.001 ! 0.59 eA-3 Q195 0.842 0.306 0.940 ! 0.59 eA-3 Q196 0.206 0.999 0.422 ! 0.59 eA-3 Q197 0.123 0.299 0.310 ! 0.59 eA-3 Q198 0.287 0.814 0.455 ! 0.58 eA-3 Q199 0.459 0.937 0.259 ! 0.58 eA-3 (replace by semicolon in column 1 when used as .sqf) ; _shelx_fab_checksum 45942 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 I2 I 0.45543(5) 0.67010(2) 0.01966(2) 0.02265(11) Uani 1 1 d . . . . . I1 I 0.04128(5) 0.17576(2) 0.00785(2) 0.02321(11) Uani 1 1 d . . . . . O10 O 1.0904(5) 0.6773(2) 0.3171(2) 0.0318(9) Uani 1 1 d . . . . . O7 O 0.5646(7) 0.8646(2) 0.3544(2) 0.0391(11) Uani 1 1 d . . . . . O8 O 0.5728(6) 0.7904(3) 0.4639(2) 0.0400(10) Uani 1 1 d . . . . . O1 O 0.1968(6) -0.0067(2) 0.3945(2) 0.0358(10) Uani 1 1 d . . . . . O2 O 0.1744(7) 0.0641(3) 0.4846(2) 0.0408(10) Uani 1 1 d . . . . . O6 O 0.7237(7) 0.4956(3) 0.4851(2) 0.0449(12) Uani 1 1 d . . . . . O9 O 0.6773(6) 0.1941(3) 0.3760(2) 0.0402(11) Uani 1 1 d . . . . . N3 N 0.6990(7) 0.4960(3) 0.4219(2) 0.0263(10) Uani 1 1 d . . . . . N4 N 0.5751(7) 0.7974(3) 0.3962(2) 0.0271(10) Uani 1 1 d . . . . . N5 N 0.6063(6) 0.3278(3) 0.1258(2) 0.0284(11) Uani 1 1 d . . . . . N1 N 0.1822(7) 0.0587(3) 0.4185(2) 0.0292(11) Uani 1 1 d . . . . . N7 N 1.0064(7) 0.8584(3) 0.1327(2) 0.0282(11) Uani 1 1 d . . . . . N2 N 0.1997(8) 0.3678(3) 0.3615(3) 0.0365(12) Uani 1 1 d . . . . . C14 C 0.6333(7) 0.6460(3) 0.4097(3) 0.0176(10) Uani 1 1 d . . . . . H14 H 0.650765 0.643815 0.459758 0.021 Uiso 1 1 calc R . . . . C9 C 0.5036(8) 0.6627(3) 0.1253(3) 0.0234(11) Uani 1 1 d . . . . . N8 N 0.9809(7) 0.9641(3) 0.2081(3) 0.0351(12) Uani 1 1 d . . . . . C15 C 0.5913(7) 0.7201(3) 0.3648(3) 0.0199(11) Uani 1 1 d . . . . . C13 C 0.6483(7) 0.5749(3) 0.3766(3) 0.0193(11) Uani 1 1 d . . . . . C11 C 0.5729(7) 0.6521(3) 0.2617(3) 0.0197(11) Uani 1 1 d . . . . . C16 C 0.5626(7) 0.7252(3) 0.2917(3) 0.0201(11) Uani 1 1 d . . . . . H16 H 0.536447 0.777833 0.262767 0.024 Uiso 1 1 calc R . . . . C1 C 0.0870(8) 0.1962(3) 0.1083(3) 0.0230(11) Uani 1 1 d . . . . . N6 N 0.6341(8) 0.4136(3) 0.2149(3) 0.0385(12) Uani 1 1 d . . . . . C29 C 1.0381(8) 0.8207(3) 0.2605(3) 0.0241(12) Uani 1 1 d . . . . . C4 C 0.1523(7) 0.1345(3) 0.2937(3) 0.0220(11) Uani 1 1 d . . . . . H4 H 0.144710 0.081228 0.279265 0.026 Uiso 1 1 calc R . . . . C10 C 0.5348(7) 0.6560(3) 0.1878(3) 0.0216(11) Uani 1 1 d . . . . . C3 C 0.1400(7) 0.2099(3) 0.2424(3) 0.0209(11) Uani 1 1 d . . . . . C30 C 1.0339(8) 0.7997(3) 0.1913(3) 0.0272(12) Uani 1 1 d . . . . . H30 H 1.050887 0.742666 0.185443 0.033 Uiso 1 1 calc R . . . . C27 C 1.0852(8) 0.7652(4) 0.3958(3) 0.0322(13) Uani 1 1 d . . . . . H27 H 1.076048 0.815332 0.416175 0.039 Uiso 1 1 calc R . . . . C2 C 0.1125(8) 0.2052(3) 0.1686(3) 0.0237(12) Uani 1 1 d . . . . . C5 C 0.1755(8) 0.1392(3) 0.3651(3) 0.0242(12) Uani 1 1 d . . . . . O3 O 0.1654(11) 0.4320(3) 0.3209(3) 0.087(2) Uani 1 1 d . . . . . C21 C 0.6551(8) 0.2628(4) 0.2479(3) 0.0261(12) Uani 1 1 d . . . . . O4 O 0.2503(10) 0.3688(3) 0.4195(3) 0.079(2) Uani 1 1 d . . . . . C12 C 0.6176(7) 0.5755(3) 0.3044(3) 0.0211(11) Uani 1 1 d . . . . . H12 H 0.626606 0.525069 0.284382 0.025 Uiso 1 1 calc R . . . . O5 O 0.7200(11) 0.4339(3) 0.3943(3) 0.093(2) Uani 1 1 d . . . . . C7 C 0.1795(8) 0.2866(3) 0.3381(3) 0.0269(12) Uani 1 1 d . . . . . C8 C 0.1533(8) 0.2870(3) 0.2655(3) 0.0252(12) Uani 1 1 d . . . . . H8 H 0.144574 0.338708 0.232136 0.030 Uiso 1 1 calc R . . . . C26 C 1.1180(8) 0.6829(4) 0.4338(3) 0.0339(14) Uani 1 1 d . . . . . H26 H 1.134462 0.667278 0.484392 0.041 Uiso 1 1 calc R . . . . C22 C 0.6297(8) 0.2583(4) 0.1757(3) 0.0264(12) Uani 1 1 d . . . . . H22 H 0.628980 0.204717 0.161490 0.032 Uiso 1 1 calc R . . . . C6 C 0.1896(8) 0.2135(3) 0.3893(3) 0.0259(12) Uani 1 1 d . . . . . H6 H 0.205479 0.214830 0.439054 0.031 Uiso 1 1 calc R . . . . C20 C 0.6703(8) 0.1872(4) 0.3037(3) 0.0336(14) Uani 1 1 d . . . . . C28 C 1.0694(8) 0.7593(4) 0.3253(3) 0.0284(13) Uani 1 1 d . . . . . C32 C 1.0081(8) 0.9042(4) 0.2655(3) 0.0288(13) Uani 1 1 d . . . . . H32 H 1.006691 0.920072 0.312541 0.035 Uiso 1 1 calc R . . . . C19 C 0.6720(8) 0.1091(4) 0.2958(3) 0.0360(15) Uani 1 1 d . . . . . H19 H 0.667816 0.088717 0.251109 0.043 Uiso 1 1 calc R . . . . C25 C 1.1211(8) 0.6322(4) 0.3851(3) 0.0355(15) Uani 1 1 d . . . . . H25 H 1.141613 0.573118 0.395405 0.043 Uiso 1 1 calc R . . . . C17 C 0.6831(8) 0.1117(3) 0.4147(3) 0.0327(14) Uani 1 1 d . . . . . H17 H 0.687484 0.095842 0.466386 0.039 Uiso 1 1 calc R . . . . C31 C 0.9820(8) 0.9372(3) 0.1443(3) 0.0309(13) Uani 1 1 d . . . . . H31 H 0.963319 0.978635 0.102616 0.037 Uiso 1 1 calc R . . . . C23 C 0.6081(9) 0.4016(4) 0.1486(3) 0.0337(14) Uani 1 1 d . . . . . H23 H 0.588694 0.450540 0.113438 0.040 Uiso 1 1 calc R . . . . C24 C 0.6584(9) 0.3433(4) 0.2640(3) 0.0385(15) Uani 1 1 d . . . . . H24 H 0.678944 0.349128 0.312223 0.046 Uiso 1 1 calc R . . . . C18 C 0.6815(9) 0.0591(4) 0.3680(4) 0.052(2) Uani 1 1 d . . . . . H18 H 0.685888 -0.000701 0.379914 0.063 Uiso 1 1 calc R . . . . 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 I2 0.0263(2) 0.0306(2) 0.01161(16) -0.00288(13) -0.00574(13) -0.00115(14) I1 0.0265(2) 0.0292(2) 0.01340(17) 0.00022(13) -0.00648(14) 0.00062(14) O10 0.027(2) 0.038(2) 0.026(2) 0.0052(17) -0.0049(17) -0.0022(17) O7 0.069(3) 0.019(2) 0.029(2) -0.0039(17) -0.009(2) 0.002(2) O8 0.058(3) 0.043(2) 0.026(2) -0.0184(18) -0.014(2) 0.010(2) O1 0.047(3) 0.030(2) 0.031(2) 0.0006(18) -0.0153(19) 0.0044(19) O2 0.058(3) 0.046(3) 0.018(2) 0.0029(18) -0.0162(19) -0.007(2) O6 0.079(3) 0.042(2) 0.017(2) -0.0024(18) -0.022(2) 0.013(2) O9 0.049(3) 0.043(3) 0.027(2) -0.0038(19) -0.006(2) 0.007(2) N3 0.031(3) 0.030(3) 0.019(2) -0.0021(19) -0.0089(19) 0.001(2) N4 0.029(3) 0.032(3) 0.023(2) -0.012(2) -0.003(2) 0.002(2) N5 0.020(3) 0.049(3) 0.019(2) -0.011(2) -0.0045(19) 0.002(2) N1 0.030(3) 0.034(3) 0.022(2) 0.006(2) -0.011(2) -0.003(2) N7 0.030(3) 0.035(3) 0.019(2) -0.0027(19) -0.006(2) 0.000(2) N2 0.053(4) 0.037(3) 0.017(2) -0.006(2) 0.002(2) -0.003(2) C14 0.014(3) 0.028(3) 0.011(2) -0.0043(19) -0.0029(19) -0.002(2) C9 0.027(3) 0.028(3) 0.016(3) -0.004(2) -0.005(2) -0.001(2) N8 0.041(3) 0.028(3) 0.035(3) -0.006(2) -0.002(2) 0.003(2) C15 0.021(3) 0.021(3) 0.019(2) -0.009(2) -0.002(2) -0.002(2) C13 0.022(3) 0.025(3) 0.012(2) -0.003(2) -0.006(2) 0.000(2) C11 0.022(3) 0.026(3) 0.011(2) -0.0025(19) -0.005(2) 0.000(2) C16 0.018(3) 0.024(3) 0.016(2) 0.001(2) -0.001(2) -0.002(2) C1 0.027(3) 0.024(3) 0.016(3) 0.000(2) -0.004(2) 0.004(2) N6 0.042(3) 0.044(3) 0.036(3) -0.019(2) -0.011(2) 0.000(2) C29 0.019(3) 0.033(3) 0.020(3) -0.002(2) -0.003(2) 0.000(2) C4 0.022(3) 0.028(3) 0.017(2) -0.006(2) -0.005(2) 0.004(2) C10 0.021(3) 0.027(3) 0.015(2) -0.002(2) -0.001(2) 0.001(2) C3 0.017(3) 0.030(3) 0.014(2) -0.001(2) -0.001(2) -0.001(2) C30 0.028(3) 0.027(3) 0.026(3) -0.003(2) -0.004(2) -0.001(2) C27 0.021(3) 0.046(4) 0.025(3) 0.004(3) -0.004(2) 0.003(3) C2 0.020(3) 0.031(3) 0.018(3) 0.001(2) -0.002(2) 0.003(2) C5 0.025(3) 0.027(3) 0.019(3) 0.001(2) -0.006(2) 0.002(2) O3 0.184(7) 0.034(3) 0.056(3) -0.012(3) -0.053(4) 0.007(3) C21 0.017(3) 0.044(3) 0.019(3) -0.010(2) -0.004(2) 0.000(2) O4 0.169(6) 0.048(3) 0.038(3) -0.017(2) -0.055(4) -0.001(3) C12 0.020(3) 0.027(3) 0.017(2) -0.006(2) -0.003(2) 0.002(2) O5 0.226(8) 0.032(3) 0.050(3) -0.025(2) -0.085(4) 0.050(4) C7 0.029(3) 0.033(3) 0.019(3) -0.008(2) 0.000(2) 0.002(2) C8 0.025(3) 0.031(3) 0.016(3) -0.002(2) 0.002(2) 0.004(2) C26 0.028(3) 0.046(4) 0.024(3) 0.006(3) -0.007(2) -0.001(3) C22 0.021(3) 0.043(3) 0.019(3) -0.014(2) -0.004(2) 0.002(2) C6 0.024(3) 0.037(3) 0.016(3) -0.001(2) -0.006(2) -0.005(2) C20 0.022(3) 0.065(4) 0.013(3) -0.002(3) -0.005(2) -0.004(3) C28 0.019(3) 0.038(3) 0.027(3) 0.000(2) -0.006(2) 0.000(2) C32 0.026(3) 0.040(3) 0.022(3) -0.014(2) -0.001(2) -0.002(2) C19 0.025(3) 0.060(4) 0.033(3) -0.038(3) 0.004(3) -0.013(3) C25 0.021(3) 0.043(4) 0.034(3) 0.018(3) -0.006(3) 0.000(3) C17 0.036(4) 0.031(3) 0.024(3) 0.007(2) 0.001(3) 0.004(3) C31 0.029(3) 0.032(3) 0.027(3) 0.008(2) -0.006(2) 0.004(2) C23 0.034(4) 0.040(3) 0.030(3) -0.011(3) -0.009(3) 0.001(3) C24 0.043(4) 0.053(4) 0.025(3) -0.018(3) -0.011(3) 0.003(3) C18 0.034(4) 0.035(4) 0.084(6) -0.022(4) 0.013(4) -0.012(3) 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' I I -0.4742 1.8119 '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' 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 C28 O10 C25 106.5(5) . . C20 O9 C17 105.6(5) . . O6 N3 C13 119.3(4) . . O5 N3 O6 121.9(5) . . O5 N3 C13 118.7(4) . . O7 N4 O8 123.9(4) . . O7 N4 C15 118.5(4) . . O8 N4 C15 117.6(4) . . C23 N5 C22 116.8(5) . . O1 N1 O2 125.1(5) . . O1 N1 C5 118.4(4) . . O2 N1 C5 116.5(5) . . C31 N7 C30 116.7(5) . . O3 N2 C7 118.9(5) . . O4 N2 O3 121.8(5) . . O4 N2 C7 119.4(5) . . C15 C14 H14 122.2 . . C15 C14 C13 115.6(4) . . C13 C14 H14 122.2 . . C10 C9 I2 178.0(5) . . C31 N8 C32 114.9(5) . . C14 C15 N4 118.2(4) . . C14 C15 C16 123.6(4) . . C16 C15 N4 118.2(4) . . C14 C13 N3 116.9(4) . . C12 C13 N3 119.5(4) . . C12 C13 C14 123.6(4) . . C16 C11 C10 119.3(4) . . C16 C11 C12 119.8(4) . . C12 C11 C10 120.9(4) . . C15 C16 C11 119.0(4) . . C15 C16 H16 120.5 . . C11 C16 H16 120.5 . . C2 C1 I1 177.6(5) . . C23 N6 C24 115.5(5) . . C30 C29 C28 123.1(5) . . C32 C29 C30 116.3(5) . . C32 C29 C28 120.6(5) . . C3 C4 H4 120.5 . . C5 C4 H4 120.5 . . C5 C4 C3 118.9(5) . . C9 C10 C11 177.5(5) . . C4 C3 C2 119.1(5) . . C8 C3 C4 118.9(5) . . C8 C3 C2 122.0(5) . . N7 C30 C29 121.3(5) . . N7 C30 H30 119.3 . . C29 C30 H30 119.3 . . C26 C27 H27 126.3 . . C28 C27 H27 126.3 . . C28 C27 C26 107.4(6) . . C1 C2 C3 176.1(6) . . C4 C5 N1 117.7(5) . . C6 C5 N1 118.7(5) . . C6 C5 C4 123.6(5) . . C22 C21 C20 122.0(5) . . C24 C21 C22 115.6(5) . . C24 C21 C20 122.3(5) . . C13 C12 C11 118.4(5) . . C13 C12 H12 120.8 . . C11 C12 H12 120.8 . . C8 C7 N2 118.6(5) . . C6 C7 N2 118.2(5) . . C6 C7 C8 123.2(5) . . C3 C8 H8 120.6 . . C7 C8 C3 118.8(5) . . C7 C8 H8 120.6 . . C27 C26 H26 126.7 . . C25 C26 C27 106.6(5) . . C25 C26 H26 126.7 . . N5 C22 C21 121.8(5) . . N5 C22 H22 119.1 . . C21 C22 H22 119.1 . . C5 C6 C7 116.7(5) . . C5 C6 H6 121.7 . . C7 C6 H6 121.7 . . O9 C20 C21 120.1(5) . . C19 C20 O9 111.4(5) . . C19 C20 C21 128.5(5) . . O10 C28 C29 117.5(5) . . C27 C28 O10 109.1(5) . . C27 C28 C29 133.4(6) . . N8 C32 C29 123.7(5) . . N8 C32 H32 118.1 . . C29 C32 H32 118.1 . . C20 C19 H19 126.7 . . C20 C19 C18 106.5(5) . . C18 C19 H19 126.7 . . O10 C25 H25 124.8 . . C26 C25 O10 110.4(5) . . C26 C25 H25 124.8 . . O9 C17 H17 125.5 . . C18 C17 O9 109.0(6) . . C18 C17 H17 125.5 . . N7 C31 H31 116.5 . . N8 C31 N7 127.0(5) . . N8 C31 H31 116.5 . . N5 C23 H23 116.6 . . N6 C23 N5 126.8(6) . . N6 C23 H23 116.6 . . N6 C24 C21 123.5(5) . . N6 C24 H24 118.2 . . C21 C24 H24 118.2 . . C19 C18 H18 126.3 . . C17 C18 C19 107.4(6) . . C17 C18 H18 126.3 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 I2 C9 2.023(5) . I1 C1 2.026(5) . O10 C28 1.363(7) . O10 C25 1.382(6) . O7 N4 1.218(6) . O8 N4 1.235(5) . O1 N1 1.215(6) . O2 N1 1.234(6) . O6 N3 1.211(5) . O9 C20 1.372(6) . O9 C17 1.392(6) . N3 C13 1.462(6) . N3 O5 1.202(6) . N4 C15 1.465(6) . N5 C22 1.341(7) . N5 C23 1.336(7) . N1 C5 1.486(6) . N7 C30 1.341(7) . N7 C31 1.330(7) . N2 O3 1.209(6) . N2 O4 1.189(6) . N2 C7 1.470(7) . C14 H14 0.9500 . C14 C15 1.382(7) . C14 C13 1.391(7) . C9 C10 1.199(7) . N8 C32 1.336(7) . N8 C31 1.330(7) . C15 C16 1.389(7) . C13 C12 1.390(6) . C11 C16 1.390(7) . C11 C10 1.427(6) . C11 C12 1.400(7) . C16 H16 0.9500 . C1 C2 1.195(7) . N6 C23 1.322(7) . N6 C24 1.343(8) . C29 C30 1.390(7) . C29 C28 1.453(7) . C29 C32 1.376(8) . C4 H4 0.9500 . C4 C3 1.410(7) . C4 C5 1.374(7) . C3 C2 1.427(7) . C3 C8 1.397(7) . C30 H30 0.9500 . C27 H27 0.9500 . C27 C26 1.419(8) . C27 C28 1.349(8) . C5 C6 1.366(7) . C21 C22 1.393(7) . C21 C20 1.459(8) . C21 C24 1.387(8) . C12 H12 0.9500 . C7 C8 1.386(7) . C7 C6 1.379(7) . C8 H8 0.9500 . C26 H26 0.9500 . C26 C25 1.322(9) . C22 H22 0.9500 . C6 H6 0.9500 . C20 C19 1.294(8) . C32 H32 0.9500 . C19 H19 0.9500 . C19 C18 1.440(9) . C25 H25 0.9500 . C17 H17 0.9500 . C17 C18 1.318(9) . C31 H31 0.9500 . C23 H23 0.9500 . C24 H24 0.9500 . C18 H18 0.9500 .