#------------------------------------------------------------------------------ #$Date: 2019-07-20 06:59:05 +0300 (Sat, 20 Jul 2019) $ #$Revision: 217185 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108444.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108444 loop_ _publ_author_name 'Bodart, Laurie' 'Tumanov, Nikolay' 'Wouters, Johan' _publ_section_title ; Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing ; _journal_coeditor_code AW5025 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520619007649 _journal_volume 75 _journal_year 2019 _chemical_formula_sum 'C34 H27 Cl2 N5 O3 S' _chemical_formula_weight 656.56 _chemical_name_common 'Clofaziminium saccharinate' _chemical_name_systematic ; 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-ide; N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary dual _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 89.040(10) _cell_angle_beta 88.864(10) _cell_angle_gamma 83.781(7) _cell_formula_units_Z 2 _cell_length_a 8.2115(7) _cell_length_b 13.5327(12) _cell_length_c 14.325(3) _cell_measurement_reflns_used 1561 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 52.8540 _cell_measurement_theta_min 3.2540 _cell_volume 1582.0(4) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku Oxford DiffractionO 2018)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 295(2) _diffrn_detector_area_resol_mean 10.3712 _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur Ruby Gemini ultra' _diffrn_measurement_method \w _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0378 _diffrn_reflns_av_unetI/netI 0.0568 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 7488 _diffrn_reflns_point_group_measured_fraction_full 0.979 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 54.229 _diffrn_reflns_theta_max 54.229 _diffrn_reflns_theta_min 3.086 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.819 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.54875 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic dark red' _exptl_crystal_density_diffrn 1.378 _exptl_crystal_description plate _exptl_crystal_F_000 680 _exptl_crystal_size_max 0.540 _exptl_crystal_size_mid 0.290 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.231 _refine_diff_density_min -0.221 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 525 _refine_ls_number_reflns 3783 _refine_ls_number_restraints 483 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all 0.1123 _refine_ls_R_factor_gt 0.0638 _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^)+(0.0788P)^2^+0.9590P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1582 _refine_ls_wR_factor_ref 0.1895 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2265 _reflns_number_total 3783 _reflns_threshold_expression I>2\s(I) _cod_data_source_file aw5025sup1.cif _cod_data_source_block lb0587_CFZ-SACC_LAG_MeCN_dried _cod_original_cell_volume 1582.0(3) _cod_database_code 2108444 _shelx_shelxl_version_number 2016/6 _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_min 0.311 _shelx_estimated_absorpt_t_max 0.872 _shelx_res_file ; TITL lb0587_cfz-sacc_lag_mecn_dried_a.res in P-1 lb0587_CFZ-SACC_LAG_MeCN_dried.res created by SHELXL-2016/6 at 13:55:56 on 17-May-2019 REM Old TITL lb0587_CFZ-SACC_LAG_MeCN_dried in P-1 REM SHELXT solution in P-1 REM R1 0.364, Rweak 0.030, Alpha 0.048, Orientation as input REM Formula found by SHELXT: C34 N8 O3 CELL 1.54184 8.2115 13.5327 14.3253 89.04 88.864 83.781 ZERR 2 0.0007 0.0012 0.0025 0.01 0.01 0.007 LATT 1 SFAC C H Cl N O S UNIT 68 54 4 10 6 2 EQIV $1 1-X,1-Y,2-Z SIMU S1 > C34A DELU S1 > C34A L.S. 4 0 0 PLAN 20 SIZE 0.54 0.29 0.05 TEMP 22 HTAB N4 N5 HTAB N4 N5A EQIV $2 x-1, y, z HTAB C24 O1_$2 EQIV $3 -x+1, -y+1, -z HTAB C26 O2_$3 HTAB C26 O2A_$3 HTAB N3 N5 HTAB N3 N5A BOND $H list 4 CONF fmap 2 53 acta SHEL 99 0.95 WGHT 0.078800 0.959000 FVAR 0.51956 0.50040 CL1 3 -0.292315 0.960198 0.177612 11.00000 0.14694 0.05428 = 0.13225 0.02267 0.03194 0.02851 CL2 3 0.254619 -0.160571 0.454446 11.00000 0.11777 0.06528 = 0.20642 0.04633 0.01463 0.01564 N1 4 -0.200354 0.574121 0.377423 11.00000 0.06019 0.04277 = 0.08604 0.00346 0.00085 0.00548 N2 4 -0.156787 0.406469 0.493956 11.00000 0.06254 0.04440 = 0.08582 0.00193 0.00169 0.00275 N4 4 0.185377 0.404334 0.162482 11.00000 0.07229 0.06220 = 0.08340 0.01320 0.01441 0.01032 H4 2 0.257383 0.361688 0.152419 11.00000 0.13467 C1 1 -0.385751 0.658076 0.493681 11.00000 0.07081 0.05069 = 0.09865 -0.00441 0.00145 0.00558 AFIX 43 H1 2 -0.399649 0.715725 0.457152 11.00000 -1.20000 AFIX 0 C2 1 -0.465619 0.653786 0.575964 11.00000 0.06500 0.05472 = 0.10004 -0.00928 0.00015 0.00699 AFIX 43 H2 2 -0.535646 0.708528 0.595355 11.00000 -1.20000 AFIX 0 C3 1 -0.445808 0.568310 0.633588 11.00000 0.06520 0.06211 = 0.09646 -0.01215 0.00956 -0.00294 AFIX 43 H3A 2 -0.502537 0.566300 0.690306 11.00000 -1.20000 AFIX 0 C4 1 -0.341761 0.488046 0.604993 11.00000 0.07348 0.05170 = 0.08323 0.00388 0.00250 -0.00110 AFIX 43 H4A 2 -0.326619 0.431816 0.643367 11.00000 -1.20000 AFIX 0 C5 1 -0.258606 0.489200 0.519790 11.00000 0.06281 0.04559 = 0.08010 -0.00458 -0.00017 -0.00296 C6 1 -0.082160 0.408162 0.412127 11.00000 0.05654 0.04542 = 0.08183 0.00151 -0.00272 -0.00115 C7 1 0.024704 0.323316 0.385440 11.00000 0.06584 0.03759 = 0.08546 0.00735 0.00274 0.00147 AFIX 43 H7 2 0.036083 0.268255 0.425432 11.00000 -1.20000 AFIX 0 C8 1 0.110419 0.320011 0.303779 11.00000 0.06041 0.04018 = 0.08716 0.00219 -0.00358 0.00040 C9 1 0.097910 0.407280 0.240908 11.00000 0.05869 0.04391 = 0.09000 0.00158 -0.00277 -0.00105 C10 1 -0.009661 0.490760 0.266040 11.00000 0.07034 0.04823 = 0.08299 0.01024 -0.00112 0.00358 AFIX 43 H10 2 -0.021300 0.545838 0.226074 11.00000 -1.20000 AFIX 0 C11 1 -0.097461 0.492635 0.347979 11.00000 0.06013 0.03953 = 0.08476 0.00408 -0.00722 0.00277 C12 1 -0.280484 0.575197 0.462318 11.00000 0.05850 0.04505 = 0.08587 -0.00207 -0.00223 -0.00188 C13 1 -0.213802 0.664257 0.320320 11.00000 0.07084 0.03854 = 0.09142 0.00183 -0.00210 0.00733 C14 1 -0.102886 0.730693 0.330792 11.00000 0.09458 0.06064 = 0.11635 0.00711 -0.01655 -0.00899 AFIX 43 H14 2 -0.013321 0.715739 0.369216 11.00000 -1.20000 AFIX 0 C15 1 -0.125503 0.821568 0.283042 11.00000 0.12359 0.04541 = 0.11654 0.00255 0.00312 -0.01326 AFIX 43 H15 2 -0.049763 0.867416 0.288455 11.00000 -1.20000 AFIX 0 C16 1 -0.259280 0.843020 0.228289 11.00000 0.09338 0.04862 = 0.09891 0.01374 0.01513 0.01790 C17 1 -0.364300 0.773695 0.213977 11.00000 0.08638 0.07649 = 0.12209 0.02548 -0.01518 0.00768 AFIX 43 H17 2 -0.450597 0.787317 0.173022 11.00000 -1.20000 AFIX 0 C18 1 -0.342481 0.683659 0.260146 11.00000 0.08306 0.05831 = 0.11730 0.01081 -0.01814 -0.00593 AFIX 43 H18 2 -0.414054 0.636118 0.250860 11.00000 -1.20000 AFIX 0 C19 1 0.219407 0.143469 0.320548 11.00000 0.06944 0.04458 = 0.10054 0.00331 0.00743 0.00911 C20 1 0.372568 0.091062 0.334836 11.00000 0.07145 0.05605 = 0.12080 0.00439 0.00781 0.00968 AFIX 43 H20 2 0.467485 0.118719 0.317006 11.00000 -1.20000 AFIX 0 C21 1 0.381965 -0.002696 0.375890 11.00000 0.07431 0.06346 = 0.15570 0.02015 0.00741 0.01742 AFIX 43 H21 2 0.483761 -0.038350 0.385372 11.00000 -1.20000 AFIX 0 C22 1 0.241911 -0.043348 0.402684 11.00000 0.08353 0.03967 = 0.13595 0.01194 0.00907 0.00520 C23 1 0.090360 0.008618 0.388305 11.00000 0.07414 0.04905 = 0.11444 0.00330 0.00619 0.00166 AFIX 43 H23 2 -0.004189 -0.018734 0.407378 11.00000 -1.20000 AFIX 0 C24 1 0.079063 0.100736 0.345830 11.00000 0.06478 0.04793 = 0.11595 -0.00113 0.00010 0.00762 AFIX 43 H24 2 -0.023337 0.134556 0.334001 11.00000 -1.20000 AFIX 0 C25 1 0.186557 0.482869 0.091195 11.00000 0.07071 0.07735 = 0.08746 0.01732 0.00922 0.00349 AFIX 13 H25 2 0.073661 0.512890 0.082721 11.00000 -1.20000 AFIX 0 C26 1 0.248302 0.437235 0.000305 11.00000 0.10469 0.10636 = 0.10398 0.01896 0.02403 0.01795 AFIX 137 H26A 2 0.180346 0.387223 -0.016709 11.00000 -1.50000 H26B 2 0.359055 0.407539 0.007267 11.00000 -1.50000 H26C 2 0.244878 0.487843 -0.047598 11.00000 -1.50000 AFIX 0 C27 1 0.289353 0.564093 0.121022 11.00000 0.11741 0.08441 = 0.13808 0.01996 0.00198 -0.01902 AFIX 137 H27A 2 0.401039 0.536275 0.128374 11.00000 -1.50000 H27B 2 0.247211 0.591198 0.179259 11.00000 -1.50000 H27C 2 0.284398 0.615841 0.074175 11.00000 -1.50000 AFIX 0 N3 4 0.212520 0.237722 0.274882 11.00000 0.06669 0.04733 = 0.09751 0.00575 0.01245 0.00740 H3 2 0.315942 0.249120 0.232877 11.00000 0.10002 PART 1 S1 6 0.676506 0.286527 0.185704 21.00000 0.05951 0.07376 = 0.08621 -0.03303 0.00120 -0.00845 O1 5 0.731698 0.235884 0.271347 21.00000 0.08751 0.11678 = 0.09267 -0.02584 -0.03117 0.03709 O2 5 0.690637 0.391953 0.178661 21.00000 0.11158 0.06795 = 0.10713 -0.04954 0.01255 -0.03126 O3 5 0.361116 0.184191 0.051557 21.00000 0.07328 0.09504 = 0.13195 -0.06310 -0.02200 -0.01048 N5 4 0.491811 0.263396 0.160803 21.00000 0.05483 0.05786 = 0.07125 -0.02760 -0.00974 -0.00448 C28 1 0.486856 0.210131 0.084638 21.00000 0.06172 0.05788 = 0.08897 -0.02941 -0.00746 -0.00429 C29 1 0.654424 0.180765 0.041091 21.00000 0.07285 0.03120 = 0.07787 -0.01084 -0.00168 0.00741 C30 1 0.697313 0.123136 -0.035768 21.00000 0.07473 0.03822 = 0.09780 -0.02105 -0.01392 0.01675 AFIX 43 H30 2 0.619307 0.093209 -0.068231 21.00000 -1.20000 AFIX 0 C31 1 0.861161 0.111472 -0.062848 21.00000 0.08857 0.05735 = 0.12554 -0.03308 0.01536 0.01544 AFIX 43 H31 2 0.894143 0.071508 -0.113450 21.00000 -1.20000 AFIX 0 C32 1 0.976223 0.157917 -0.016284 21.00000 0.06456 0.07012 = 0.12254 -0.01465 0.01885 0.00894 AFIX 43 H32 2 1.084466 0.150460 -0.037673 21.00000 -1.20000 AFIX 0 C33 1 0.935589 0.214494 0.060286 21.00000 0.06443 0.05069 = 0.12105 -0.01799 0.01358 0.00013 AFIX 43 H33 2 1.014062 0.244590 0.092201 21.00000 -1.20000 AFIX 0 C34 1 0.772089 0.225231 0.088542 21.00000 0.06513 0.04139 = 0.08694 -0.01367 0.01436 -0.01077 PART 0 SAME S1 > C34 PART 2 S1A 6 0.657199 0.272010 0.163346 -21.00000 0.07447 0.04262 = 0.06687 -0.01137 -0.00799 -0.00678 O1A 5 0.699104 0.234076 0.256738 -21.00000 0.08993 0.11007 = 0.06012 0.02620 -0.00675 -0.01265 O2A 5 0.674531 0.377386 0.148644 -21.00000 0.11717 0.02421 = 0.10113 -0.02193 -0.00210 -0.01353 O3A 5 0.357644 0.157698 0.027958 -21.00000 0.06954 0.09000 = 0.11142 -0.05903 0.00075 -0.01380 N5A 4 0.475652 0.247508 0.136473 -21.00000 0.07040 0.05268 = 0.06610 -0.02455 -0.00302 -0.00335 C28A 1 0.479672 0.185690 0.063948 -21.00000 0.06503 0.03590 = 0.08184 -0.02221 -0.00506 -0.00120 C29A 1 0.649865 0.156922 0.024225 -21.00000 0.07008 0.03866 = 0.07599 -0.01490 0.00552 0.00471 C30A 1 0.702494 0.093804 -0.047818 -21.00000 0.09268 0.04600 = 0.09626 -0.02813 0.00463 0.00600 AFIX 43 H30A 2 0.628825 0.061293 -0.081237 -21.00000 -1.20000 AFIX 0 C31A 1 0.868080 0.080844 -0.068279 -21.00000 0.09547 0.05689 = 0.09991 -0.01961 0.01876 0.02561 AFIX 43 H31A 2 0.905520 0.040953 -0.118165 -21.00000 -1.20000 AFIX 0 C32A 1 0.980117 0.125190 -0.017079 -21.00000 0.08086 0.05941 = 0.11906 -0.00818 0.01268 0.01844 AFIX 43 H32A 2 1.090549 0.115527 -0.034011 -21.00000 -1.20000 AFIX 0 C33A 1 0.932000 0.183164 0.058191 -21.00000 0.07101 0.04895 = 0.10938 -0.00510 0.00958 -0.01185 AFIX 43 H33A 2 1.007678 0.209755 0.095216 -21.00000 -1.20000 AFIX 0 C34A 1 0.763920 0.200319 0.076529 -21.00000 0.06688 0.03144 = 0.08340 -0.00979 0.00287 0.00258 PART 0 HKLF 4 REM lb0587_cfz-sacc_lag_mecn_dried_a.res in P-1 REM R1 = 0.0638 for 2265 Fo > 4sig(Fo) and 0.1123 for all 3783 data REM 525 parameters refined using 483 restraints END WGHT 0.0788 0.9590 REM Highest difference peak 0.231, deepest hole -0.221, 1-sigma level 0.047 Q1 1 -0.2460 0.9627 0.0883 11.00000 0.05 0.23 Q2 1 0.3209 -0.1054 0.5037 11.00000 0.05 0.19 Q3 1 -0.3476 0.9459 0.2582 11.00000 0.05 0.19 Q4 1 0.5210 0.2930 0.0909 11.00000 0.05 0.19 Q5 1 0.3067 -0.1547 0.3707 11.00000 0.05 0.18 Q6 1 0.9135 0.0819 -0.1635 11.00000 0.05 0.18 Q7 1 -0.1543 0.3535 0.5371 11.00000 0.05 0.17 Q8 1 0.2822 0.2528 0.1993 11.00000 0.05 0.17 Q9 1 0.7614 0.3000 0.0964 11.00000 0.05 0.17 Q10 1 0.8045 0.3372 0.2355 11.00000 0.05 0.17 Q11 1 1.1119 0.0564 -0.1260 11.00000 0.05 0.16 Q12 1 -0.1401 0.4029 0.4039 11.00000 0.05 0.16 Q13 1 -0.0405 0.5823 0.4462 11.00000 0.05 0.16 Q14 1 -0.4795 0.5603 0.7109 11.00000 0.05 0.16 Q15 1 -0.1139 0.9500 0.2703 11.00000 0.05 0.15 Q16 1 -0.1630 0.9847 0.2158 11.00000 0.05 0.15 Q17 1 -0.5167 0.5792 0.7141 11.00000 0.05 0.15 Q18 1 -0.0823 0.4347 0.3968 11.00000 0.05 0.15 Q19 1 0.6880 0.3692 0.2656 11.00000 0.05 0.15 Q20 1 -0.3004 0.5452 0.4891 11.00000 0.05 0.15 ; _shelx_res_checksum 64116 _shelx_hkl_file ; 0 0 -1 124.18 5.06 0 0 -2 9.42 2.55 0 0 -3 51.58 6.21 0 0 -4 23.95 5.01 0 0 4 27.42 5.18 0 0 -5 77.64 3.96 0 0 -5 80.21 9.54 0 0 6 186.21 15.02 0 0 6 181.60 6.15 0 0 -6 168.96 6.35 0 0 -6 159.01 14.40 0 0 -6 158.22 12.19 0 0 -7 3.21 2.93 0 0 7 5.06 1.74 0 0 -7 5.91 1.95 0 0 -8 3.38 2.40 0 0 8 2.94 1.68 0 0 -9 286.51 10.63 0 0 9 270.34 9.62 0 0 -10 7.31 2.93 0 0 10 6.38 2.17 0 0 -11 12.66 3.88 0 0 11 13.13 2.99 0 0 12 25.11 4.05 0 0 12 34.18 5.20 0 0 -12 41.27 5.87 0 0 13 -6.57 3.01 0 0 13 -8.56 3.63 0 0 14 12.70 3.45 0 0 -14 4.01 2.86 0 1 -15 2.57 2.82 0 1 -14 0.79 2.62 0 -1 14 -0.85 2.59 0 1 -13 -2.10 3.35 0 -1 13 -0.84 3.20 0 -1 12 2.02 2.83 0 1 -12 5.91 3.53 0 -1 12 0.69 2.36 0 -1 11 34.09 5.00 0 1 -11 39.95 5.19 0 -1 11 33.69 4.15 0 1 -10 59.56 5.52 0 -1 10 54.61 4.79 0 1 -9 -0.53 2.65 0 -1 9 -0.13 1.66 0 -1 8 0.87 1.32 0 1 -8 1.87 1.88 0 -1 7 3.16 1.44 0 1 -7 1.88 1.53 0 1 -6 6.76 3.62 0 -1 6 4.78 3.63 0 1 -6 6.36 1.87 0 1 -5 2.03 3.39 0 -1 5 7.43 4.03 0 -1 4 108.83 9.59 0 1 -4 100.53 9.55 0 1 -3 695.48 21.66 0 1 -2 501.09 15.91 0 1 -1 3565.31 30.40 0 -1 1 3566.25 22.11 0 1 -1 3643.40 21.23 0 -1 0 477.55 7.26 0 -1 0 495.26 9.17 0 -1 -1 81.87 4.64 0 1 1 80.10 3.09 0 1 2 592.40 14.14 0 -1 -2 585.95 13.31 0 1 3 57.40 6.04 0 -1 -3 45.24 5.61 0 -1 -4 70.98 8.15 0 -1 -4 76.17 7.95 0 1 4 93.16 8.21 0 -1 -5 462.40 20.30 0 1 5 479.56 20.60 0 -1 -5 373.84 8.75 0 1 5 426.50 8.82 0 -1 -5 400.14 20.61 0 1 6 37.20 6.85 0 -1 -6 32.05 3.14 0 -1 -6 21.77 5.55 0 1 6 35.75 3.12 0 -1 -7 12.90 2.60 0 1 7 9.64 5.55 0 -1 -7 14.86 5.47 0 1 7 10.26 2.15 0 -1 -8 931.47 18.36 0 1 8 934.11 17.10 0 1 9 8.62 2.43 0 -1 -9 12.93 3.50 0 -1 -10 9.21 3.01 0 1 10 6.97 2.29 0 -1 -11 19.37 4.25 0 1 11 16.02 3.27 0 -1 -12 9.81 3.78 0 1 12 9.28 2.89 0 1 13 9.04 3.59 0 1 13 8.86 2.90 0 -1 -13 8.00 3.46 0 1 14 -2.64 2.37 0 1 14 -1.39 2.91 0 1 15 5.28 1.91 0 2 -14 7.76 3.02 0 2 -13 -3.34 3.27 0 -2 13 -5.91 3.50 0 -2 12 0.59 2.43 0 2 -12 -1.72 2.78 0 -2 11 4.97 2.98 0 2 -11 10.15 3.33 0 -2 10 56.48 4.75 0 2 -10 60.96 5.57 0 -2 9 13.28 2.39 0 2 -9 11.57 2.81 0 2 -8 -0.26 1.93 0 2 -7 121.31 5.86 0 -2 6 11.57 4.94 0 2 -6 14.96 5.61 0 -2 5 116.51 11.52 0 -2 5 107.88 9.41 0 2 -5 98.85 11.01 0 2 -4 357.36 18.12 0 -2 4 332.79 17.12 0 -2 3 0.50 2.00 0 2 -3 3.04 2.95 0 -2 3 0.73 2.39 0 2 -2 50.72 6.15 0 -2 2 50.53 4.04 0 -2 2 53.03 5.52 0 2 -1 2651.62 29.01 0 2 -1 2698.24 30.42 0 2 -1 2654.34 24.76 0 2 -1 2642.61 20.24 0 -2 1 2668.34 26.62 0 2 0 12.70 1.50 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57.23 5.82 5 -6 3 78.62 7.40 5 -6 3 71.68 7.36 5 -6 4 -3.28 3.47 5 -6 4 2.23 2.65 5 -6 5 182.50 10.79 5 -6 5 208.46 12.73 5 -6 6 0.90 3.36 5 -6 6 8.87 3.66 5 -6 6 4.73 2.78 5 -6 7 4.50 3.25 5 -6 7 9.07 3.88 5 -6 7 0.96 3.27 5 -6 8 4.96 3.06 5 -6 8 1.67 3.03 5 -6 9 3.32 3.31 5 -6 10 5.09 3.62 -5 5 10 -2.47 2.28 5 -5 -10 2.58 2.46 -5 5 9 2.12 1.96 5 -5 -9 -4.75 3.24 5 -5 -8 4.08 2.98 -5 5 8 -0.29 2.09 5 -5 -7 34.66 5.38 -5 5 7 17.05 3.16 5 -5 -6 135.66 10.07 5 -5 -5 3.33 3.14 5 -5 -5 4.97 3.03 5 -5 -4 4.72 2.60 5 -5 -4 2.87 2.85 5 -5 -3 0.52 2.07 5 -5 -3 3.18 2.69 5 -5 -3 2.65 3.48 5 -5 -3 -1.85 2.47 5 -5 -2 4.52 2.51 5 -5 -2 7.34 3.16 5 -5 -2 7.66 2.85 5 -5 -2 6.88 2.66 5 -5 -1 8.67 3.08 5 -5 -1 6.59 2.94 5 -5 -1 10.11 3.00 5 -5 -1 13.85 3.30 5 -5 0 26.54 4.17 5 -5 0 25.41 3.97 5 -5 0 25.67 4.56 5 -5 1 9.84 3.49 5 -5 1 8.89 2.92 5 -5 1 10.00 3.26 5 -5 2 69.10 6.16 5 -5 2 75.47 6.49 5 -5 2 69.90 6.89 5 -5 3 5.97 3.13 5 -5 3 8.67 3.34 5 -5 3 6.46 2.69 5 -5 4 10.59 3.57 5 -5 4 9.60 3.65 5 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4.35 2.67 5 -4 5 11.64 3.64 5 -4 5 13.13 3.88 5 -4 5 12.68 3.53 5 -4 6 13.16 3.74 5 -4 6 10.92 3.67 5 -4 7 5.64 3.63 5 -4 7 9.79 3.67 5 -4 8 9.02 3.07 5 -4 8 12.17 4.03 5 -4 9 7.85 3.98 5 -4 9 3.30 3.40 5 -4 10 -4.77 4.24 5 -4 10 1.58 2.89 5 -4 11 -0.39 2.70 5 -4 11 0.93 3.06 -5 3 12 5.33 3.20 -5 3 12 -4.06 2.85 -5 3 11 8.49 3.02 5 -3 -10 -1.04 2.46 -5 3 10 0.60 2.02 5 -3 -9 -1.63 2.77 5 -3 -8 50.14 6.38 5 -3 -7 441.65 17.24 5 -3 -6 11.47 4.40 5 -3 -6 8.51 3.54 5 -3 -5 20.75 4.09 5 -3 -5 16.95 4.33 5 -3 -4 40.37 5.88 5 -3 -4 48.60 5.27 5 -3 -4 44.80 5.34 5 -3 -3 40.97 5.72 5 -3 -3 43.34 4.85 5 -3 -3 51.99 5.49 5 -3 -2 -0.92 2.69 5 -3 -2 0.08 2.78 5 -3 -2 -2.33 2.70 5 -3 -2 0.49 1.96 5 -3 -1 44.20 5.31 5 -3 -1 49.11 4.85 5 -3 -1 53.44 5.18 5 -3 -1 45.12 5.25 5 -3 0 8.39 3.30 5 -3 0 11.58 3.89 5 -3 0 10.21 3.20 5 -3 1 38.93 4.61 5 -3 1 42.25 4.62 5 -3 1 36.09 4.52 5 -3 2 243.22 10.72 5 -3 2 258.57 10.82 5 -3 2 248.95 11.98 5 -3 2 267.73 11.82 5 -3 3 38.65 4.79 5 -3 3 43.27 4.89 5 -3 3 33.82 4.87 5 -3 3 39.96 5.07 5 -3 4 3.80 2.77 5 -3 4 1.59 2.29 5 -3 4 2.05 2.33 5 -3 5 29.96 4.81 5 -3 5 24.85 4.46 5 -3 5 26.54 4.48 5 -3 6 48.82 6.07 5 -3 6 65.14 6.54 5 -3 7 1.62 2.76 5 -3 7 9.82 3.83 5 -3 8 -1.85 3.37 5 -3 8 6.96 3.67 5 -3 9 2.70 3.16 5 -3 9 0.93 3.17 5 -3 10 -6.59 4.10 5 -3 10 0.16 2.97 5 -3 11 -4.39 3.96 5 -3 11 -7.31 4.06 5 -3 12 -0.09 2.35 5 -3 12 8.06 3.21 -5 2 12 -1.93 2.59 -5 2 12 1.38 2.06 -5 2 11 1.65 2.53 -5 2 11 0.33 1.99 5 -2 -10 5.43 2.68 -5 2 10 0.06 2.05 5 -2 -9 11.83 3.61 5 -2 -8 24.20 4.82 5 -2 -7 24.23 4.89 5 -2 -6 23.33 4.80 5 -2 -6 22.02 4.47 5 -2 -6 23.30 4.55 5 -2 -5 3.37 2.62 5 -2 -5 2.25 2.93 5 -2 -5 3.28 3.20 5 -2 -4 32.44 5.23 5 -2 -4 37.76 4.60 5 -2 -4 39.55 5.42 5 -2 -3 13.95 3.95 5 -2 -3 19.06 3.38 5 -2 -3 18.15 3.67 5 -2 -2 93.38 7.54 5 -2 -2 100.76 6.55 5 -2 -2 106.41 7.16 5 -2 -1 47.90 5.42 5 -2 -1 53.16 4.89 5 -2 -1 52.66 5.11 5 -2 -1 45.54 5.28 5 -2 -1 42.96 5.22 5 -2 0 133.91 9.02 5 -2 0 117.81 8.15 5 -2 0 113.21 8.54 5 -2 0 97.09 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0 20.27 4.76 6 -9 1 1.07 2.76 6 -9 2 1.84 3.09 6 -9 3 6.59 3.22 6 -9 4 16.20 3.90 6 -8 -6 4.92 3.08 6 -8 -5 -3.00 3.01 6 -8 -4 13.62 4.05 6 -8 -3 6.86 3.44 6 -8 -1 -1.29 3.71 6 -8 0 6.03 3.17 6 -8 1 9.70 3.61 6 -8 2 45.57 6.20 6 -8 3 3.31 3.23 6 -8 4 52.33 6.54 6 -8 5 0.20 2.61 6 -7 -7 4.48 2.91 6 -7 -6 5.25 3.21 6 -7 -5 7.49 3.62 6 -7 -4 3.73 2.87 6 -7 -3 6.36 2.99 6 -7 -3 13.86 3.87 6 -7 -2 26.62 4.41 6 -7 -2 25.39 4.87 6 -7 -2 26.38 6.15 6 -7 -2 24.03 4.38 6 -7 -1 -4.67 2.42 6 -7 -1 0.77 3.59 6 -7 -1 -0.95 2.71 6 -7 0 19.70 4.33 6 -7 0 20.84 4.08 6 -7 0 16.72 3.40 6 -7 1 9.22 3.75 6 -7 1 10.79 3.79 6 -7 1 12.88 3.63 6 -7 2 2.72 3.23 6 -7 2 2.93 2.42 6 -7 3 -2.17 3.27 6 -7 4 -0.85 3.22 6 -7 5 -6.35 3.61 6 -7 6 39.32 5.98 6 -6 -8 11.20 3.64 6 -6 -7 4.02 2.88 6 -6 -6 0.44 3.03 6 -6 -5 -1.22 2.99 6 -6 -4 7.08 3.40 6 -6 -4 -4.22 3.28 6 -6 -3 57.58 7.09 6 -6 -3 60.90 6.14 6 -6 -2 6.73 2.76 6 -6 -2 9.48 3.56 6 -6 -2 6.33 5.60 6 -6 -2 2.59 2.88 6 -6 -1 7.80 3.10 6 -6 -1 11.07 4.22 6 -6 -1 14.94 3.79 6 -6 -1 11.10 3.76 6 -6 0 37.45 5.19 6 -6 0 42.64 5.49 6 -6 0 43.27 6.09 6 -6 1 4.19 3.50 6 -6 1 4.80 3.14 6 -6 1 4.60 3.80 6 -6 2 32.08 4.63 6 -6 2 38.84 5.33 6 -6 2 34.37 5.66 6 -6 3 21.35 4.77 6 -6 3 19.28 4.39 6 -6 3 19.73 3.93 6 -6 4 30.44 5.54 6 -6 4 27.30 4.56 6 -6 5 10.43 3.94 6 -6 5 1.11 2.87 6 -6 6 78.80 7.47 6 -6 6 81.77 8.02 6 -6 7 14.05 3.48 6 -5 -9 9.40 3.22 6 -5 -8 7.56 3.06 6 -5 -7 -3.72 3.30 6 -5 -6 -1.31 3.28 6 -5 -5 0.02 2.81 6 -5 -5 6.59 3.35 6 -5 -4 3.39 2.83 6 -5 -4 3.54 3.14 6 -5 -4 0.89 2.20 6 -5 -3 7.20 2.93 6 -5 -3 5.22 3.18 6 -5 -3 12.21 3.47 6 -5 -2 3.31 2.82 6 -5 -2 1.13 2.42 6 -5 -2 1.91 2.64 6 -5 -1 0.33 2.53 6 -5 -1 -1.63 3.49 6 -5 -1 7.77 2.94 6 -5 -1 5.04 3.19 6 -5 0 36.33 4.96 6 -5 0 46.65 5.53 6 -5 0 47.04 6.16 6 -5 1 8.63 3.97 6 -5 1 10.22 3.71 6 -5 1 6.69 4.01 6 -5 2 6.14 3.20 6 -5 2 5.40 3.06 6 -5 2 4.67 2.65 6 -5 3 14.57 4.27 6 -5 3 16.24 4.21 6 -5 3 10.41 3.07 6 -5 4 13.37 3.96 6 -5 4 18.15 4.54 6 -5 4 10.68 3.47 6 -5 5 71.37 7.25 6 -5 5 58.66 7.09 6 -5 6 13.47 4.04 6 -5 6 8.50 3.22 6 -5 7 5.38 3.39 6 -5 8 1.23 2.52 6 -5 9 -6.14 3.81 -6 4 10 3.28 2.76 6 -4 -9 5.75 3.11 -6 4 9 -0.18 2.16 6 -4 -8 0.68 2.76 -6 4 8 0.97 2.02 6 -4 -7 1.13 2.68 6 -4 -6 21.45 4.91 6 -4 -5 10.69 4.26 6 -4 -5 14.63 4.20 6 -4 -5 18.00 4.27 6 -4 -4 10.52 3.61 6 -4 -4 8.70 4.03 6 -4 -4 5.28 3.09 6 -4 -3 -0.24 2.41 6 -4 -3 2.83 2.79 6 -4 -3 0.23 2.53 6 -4 -2 7.74 3.32 6 -4 -2 7.96 3.08 6 -4 -2 10.08 3.23 6 -4 -1 -0.02 2.42 6 -4 -1 -4.44 4.18 6 -4 -1 -0.08 2.44 6 -4 -1 1.87 2.35 6 -4 0 4.82 2.56 6 -4 0 6.93 3.67 6 -4 0 5.83 3.22 6 -4 0 6.15 2.90 6 -4 1 3.72 3.05 6 -4 1 9.31 3.46 6 -4 1 8.45 2.93 6 -4 2 2.55 3.27 6 -4 2 1.77 2.55 6 -4 2 -1.81 2.37 6 -4 3 0.53 2.81 6 -4 3 5.40 3.37 6 -4 3 3.41 2.53 6 -4 4 8.77 3.60 6 -4 4 5.89 3.25 6 -4 4 3.23 2.45 6 -4 5 18.96 4.16 6 -4 5 30.31 5.15 6 -4 5 23.14 4.45 6 -4 6 -0.27 2.74 6 -4 7 -1.97 3.28 6 -4 8 -3.56 3.16 6 -4 9 -0.37 2.97 6 -4 10 -1.10 2.87 -6 3 10 20.17 4.26 -6 3 10 18.82 3.79 -6 3 9 5.42 3.26 -6 3 9 0.51 2.10 6 -3 -8 1.53 2.64 6 -3 -7 1.97 3.00 6 -3 -6 126.05 10.16 6 -3 -6 105.54 8.63 6 -3 -5 56.15 7.43 6 -3 -5 66.26 7.14 6 -3 -5 49.99 6.43 6 -3 -4 64.68 7.63 6 -3 -4 89.14 7.59 6 -3 -4 80.80 7.83 6 -3 -3 3.04 2.59 6 -3 -3 -2.11 3.32 6 -3 -3 2.56 2.93 6 -3 -2 28.92 5.03 6 -3 -2 32.78 4.62 6 -3 -2 32.98 5.08 6 -3 -1 3.67 2.86 6 -3 -1 10.21 3.23 6 -3 -1 10.83 3.19 6 -3 0 20.29 5.08 6 -3 0 27.08 4.53 6 -3 0 21.70 4.01 6 -3 1 13.39 4.26 6 -3 1 19.27 4.05 6 -3 1 17.32 3.72 6 -3 2 -1.22 2.92 6 -3 2 -0.19 2.71 6 -3 2 -0.23 2.41 6 -3 3 42.98 5.24 6 -3 3 47.76 5.42 6 -3 3 53.25 6.63 6 -3 4 -1.75 3.30 6 -3 4 2.37 2.73 6 -3 4 0.61 2.43 6 -3 5 -2.49 2.79 6 -3 5 5.21 3.08 6 -3 5 -0.65 2.86 6 -3 6 -5.37 3.42 6 -3 7 2.52 2.86 6 -3 8 12.45 4.09 6 -3 9 -3.43 3.59 6 -3 10 -1.97 3.63 -6 2 10 5.70 3.10 -6 2 10 4.49 2.22 -6 2 9 -3.19 3.16 -6 2 8 3.58 3.11 -6 2 7 26.73 4.90 6 -2 -7 21.34 4.59 6 -2 -6 40.43 6.51 -6 2 6 27.01 5.18 6 -2 -6 33.09 5.57 6 -2 -6 27.31 4.95 6 -2 -5 243.50 14.05 6 -2 -5 271.94 13.10 6 -2 -5 238.31 13.15 6 -2 -4 2.95 2.64 6 -2 -4 -5.31 4.21 -6 2 4 -2.25 3.33 6 -2 -4 -1.63 3.78 6 -2 -3 69.31 7.71 6 -2 -3 86.95 7.16 6 -2 -3 85.36 7.68 6 -2 -2 69.44 6.38 6 -2 -2 59.30 6.20 6 -2 -1 7.44 3.29 6 -2 -1 4.54 2.98 6 -2 -1 4.59 2.89 6 -2 0 39.28 5.11 6 -2 0 41.52 5.26 6 -2 1 21.05 5.84 6 -2 1 35.00 5.23 6 -2 1 29.70 4.50 6 -2 1 40.55 6.24 6 -2 2 36.25 4.79 6 -2 2 36.75 4.66 6 -2 2 38.44 6.02 6 -2 2 38.96 5.95 6 -2 3 3.88 3.18 6 -2 3 5.18 2.62 6 -2 3 3.94 2.44 6 -2 3 6.59 3.40 6 -2 4 27.57 4.52 6 -2 4 31.65 5.10 6 -2 4 31.75 4.68 6 -2 4 28.23 5.20 6 -2 5 0.61 2.57 6 -2 5 3.09 2.78 6 -2 6 26.37 4.60 6 -2 6 25.21 4.86 6 -2 7 13.63 4.14 6 -2 8 0.93 3.07 6 -2 9 14.38 4.40 6 -2 10 0.51 2.78 6 -2 11 12.15 3.42 -6 1 11 2.28 2.34 -6 1 11 -3.23 2.30 -6 1 10 -3.07 3.18 -6 1 9 2.34 2.84 -6 1 8 -2.03 3.35 6 -1 -8 -0.31 3.27 -6 1 7 23.67 4.96 6 -1 -7 23.39 4.89 6 -1 -6 17.01 4.89 6 -1 -6 16.78 4.32 -6 1 6 11.11 4.15 6 -1 -6 13.41 4.48 6 -1 -5 4.83 2.96 6 -1 -5 5.52 4.46 -6 1 5 4.95 3.39 6 -1 -5 7.93 3.94 6 -1 -4 143.94 10.88 6 -1 -4 161.94 9.54 6 -1 -4 149.12 10.35 6 -1 -3 0.99 3.25 -6 1 3 -1.67 3.31 6 -1 -3 -2.58 3.38 6 -1 -3 -1.60 2.62 6 -1 -2 56.07 5.67 6 -1 -2 53.42 6.02 6 -1 -1 -1.28 2.77 6 -1 -1 3.16 2.36 6 -1 0 -0.66 2.41 6 -1 0 1.30 2.13 6 -1 0 1.39 2.69 6 -1 1 -1.19 2.64 6 -1 1 1.11 2.56 6 -1 1 -2.93 3.13 6 -1 2 74.23 6.37 6 -1 2 68.99 6.02 6 -1 2 74.55 7.81 6 -1 3 73.21 6.59 6 -1 3 77.22 6.34 6 -1 3 72.63 7.85 6 -1 4 -1.08 2.79 6 -1 4 2.46 2.49 6 -1 4 0.53 2.85 6 -1 5 -1.29 2.78 6 -1 5 0.60 2.62 6 -1 5 2.78 2.79 6 -1 6 3.99 3.15 6 -1 6 -0.96 2.83 6 -1 7 18.54 4.40 6 -1 8 7.78 3.63 6 -1 9 -3.30 3.25 6 -1 10 12.70 4.01 6 -1 11 1.22 3.15 -6 0 11 -1.46 2.75 -6 0 10 1.48 2.47 -6 0 9 27.69 5.18 6 0 -9 31.67 5.06 -6 0 8 -3.12 3.64 6 0 -8 4.72 3.38 -6 0 7 18.30 4.75 6 0 -7 16.54 4.47 6 0 -6 8.05 3.46 -6 0 6 12.51 4.26 6 0 -6 13.17 4.24 6 0 -5 2.22 2.65 -6 0 5 -1.94 2.86 6 0 -5 0.60 3.23 6 0 -4 8.78 3.05 -6 0 4 9.03 3.32 6 0 -4 15.21 4.42 -6 0 3 78.40 6.83 6 0 -3 90.36 6.95 6 0 -3 96.00 8.04 6 0 -3 84.66 7.50 -6 0 2 10.46 3.10 6 0 -2 8.58 3.53 6 0 -2 8.50 3.16 6 0 -2 13.42 3.26 6 0 -1 192.15 9.57 6 0 -1 170.66 9.49 6 0 -1 183.82 10.89 6 0 0 89.19 7.40 6 0 0 67.98 7.65 6 0 1 79.40 6.50 6 0 1 68.31 5.97 6 0 1 70.69 7.41 6 0 2 -1.07 2.89 6 0 2 4.22 2.62 6 0 2 -5.06 4.03 6 0 3 3.83 2.25 6 0 3 9.42 3.09 6 0 3 10.87 4.04 6 0 4 -2.73 2.66 6 0 4 -0.59 2.30 6 0 4 -2.76 3.17 6 0 5 29.13 4.18 6 0 5 24.79 4.42 6 0 5 36.48 5.76 6 0 6 15.87 4.06 6 0 6 17.35 3.40 6 0 7 -0.17 2.74 6 0 8 5.53 3.42 6 0 9 18.22 4.75 6 0 10 6.73 3.74 6 0 11 -1.38 2.90 -6 -1 11 3.08 2.61 -6 -1 11 -1.95 2.11 -6 -1 10 9.84 3.64 -6 -1 9 12.02 4.32 6 1 -9 18.42 4.45 -6 -1 8 2.82 2.84 6 1 -8 -0.23 2.73 -6 -1 7 34.07 5.96 6 1 -7 38.42 6.30 -6 -1 6 2.49 3.29 6 1 -6 -2.58 3.52 6 1 -5 29.47 4.77 -6 -1 5 23.59 4.85 6 1 -5 25.89 5.29 6 1 -4 26.70 4.15 -6 -1 4 20.46 4.21 6 1 -4 30.53 5.45 -6 -1 3 5.68 3.04 6 1 -3 5.81 3.28 6 1 -3 5.01 2.82 6 1 -3 3.58 2.33 6 1 -2 25.47 3.95 -6 -1 2 19.80 3.82 6 1 -2 13.54 3.58 6 1 -2 19.71 3.87 6 1 -1 218.91 9.99 6 1 -1 210.39 10.36 6 1 -1 216.53 11.58 6 1 0 111.19 7.65 6 1 0 126.89 9.49 6 1 1 48.62 5.63 6 1 1 36.98 6.02 6 1 2 9.91 2.68 6 1 2 11.53 3.02 6 1 2 11.91 3.83 6 1 3 -0.35 2.18 6 1 3 -4.12 2.86 6 1 3 2.62 2.91 6 1 4 53.45 5.75 6 1 4 49.19 4.94 6 1 4 49.83 6.64 6 1 5 16.59 3.81 6 1 5 20.61 3.56 6 1 5 14.01 4.21 6 1 6 2.10 2.71 6 1 6 -3.83 3.43 6 1 7 11.74 3.99 6 1 8 21.04 4.92 6 1 9 6.81 3.62 6 1 10 0.54 2.58 6 1 11 0.00 2.42 -6 -2 10 14.78 3.91 6 2 -10 11.67 3.03 -6 -2 9 5.51 3.34 6 2 -9 9.48 3.48 -6 -2 8 0.12 3.02 6 2 -8 1.99 2.97 -6 -2 7 -0.17 3.03 6 2 -7 3.08 3.57 -6 -2 6 0.30 3.12 6 2 -6 4.34 3.40 6 2 -5 1.75 2.29 -6 -2 5 3.96 3.41 6 2 -5 3.00 3.51 6 2 -4 -1.63 2.46 -6 -2 4 -0.92 2.75 6 2 -4 3.12 3.09 -6 -2 3 5.46 3.04 6 2 -3 5.60 3.10 6 2 -3 6.09 2.42 6 2 -3 2.46 2.13 -6 -2 2 -1.03 2.29 6 2 -2 1.30 2.51 6 2 -2 -0.60 2.46 6 2 -2 -1.70 2.13 -6 -2 1 3.54 3.17 6 2 -1 0.71 2.62 6 2 -1 3.71 2.65 6 2 -1 -0.06 1.95 6 2 0 23.71 3.71 6 2 0 17.03 3.50 6 2 0 18.80 4.17 6 2 1 1.00 2.22 6 2 1 10.95 3.15 6 2 1 8.12 3.77 6 2 2 1.64 2.39 6 2 2 2.46 2.11 6 2 2 4.32 3.28 6 2 3 14.09 3.07 6 2 3 21.04 3.92 6 2 3 14.17 4.20 6 2 4 7.84 2.91 6 2 4 7.48 2.67 6 2 4 11.01 4.10 6 2 5 54.51 6.02 6 2 5 59.96 7.29 6 2 6 8.66 3.36 6 2 6 6.66 3.38 6 2 7 -0.31 2.92 6 2 8 7.89 3.59 6 2 9 -1.18 2.99 6 2 10 -0.87 3.04 6 2 11 0.33 2.43 -6 -3 10 20.46 4.17 6 3 -10 13.57 3.78 -6 -3 9 9.25 3.58 -6 -3 8 -1.02 2.96 -6 -3 7 4.49 3.60 -6 -3 6 -0.65 3.12 -6 -3 5 16.46 4.43 6 3 -4 3.21 2.46 -6 -3 4 10.67 3.67 -6 -3 3 30.55 4.63 6 3 -3 24.94 3.98 6 3 -3 29.18 4.90 -6 -3 2 -3.49 3.14 6 3 -2 -2.34 3.13 6 3 -2 -4.44 3.45 6 3 -2 1.25 2.41 -6 -3 1 105.60 7.04 6 3 -1 117.80 7.32 6 3 -1 111.23 7.63 6 3 -1 110.00 8.06 6 3 0 34.26 5.13 6 3 0 23.81 4.08 6 3 0 36.55 5.46 6 3 1 -1.08 2.26 6 3 1 0.04 2.46 6 3 1 2.02 2.72 6 3 2 55.95 5.25 6 3 2 52.44 5.02 6 3 2 58.96 6.82 6 3 3 68.77 5.96 6 3 3 61.54 7.09 6 3 4 31.03 4.36 6 3 4 28.95 5.41 6 3 5 -4.85 3.29 6 3 5 0.66 2.99 6 3 6 -5.72 3.53 6 3 6 -0.10 2.83 6 3 7 10.96 3.64 6 3 7 14.01 3.80 6 3 8 -2.67 3.08 6 3 9 -3.95 3.34 6 3 10 -1.88 3.30 6 3 11 3.02 2.99 -6 -4 10 -0.53 2.77 -6 -4 9 2.71 2.98 -6 -4 8 1.03 2.91 -6 -4 7 -0.56 3.28 -6 -4 6 15.28 4.39 -6 -4 5 1.76 3.09 -6 -4 4 8.28 3.65 -6 -4 3 29.67 4.83 -6 -4 2 87.37 7.20 6 4 -2 83.61 7.21 6 4 -2 76.85 6.80 6 4 -1 29.85 3.84 6 4 -1 23.87 3.91 6 4 -1 22.94 4.11 6 4 0 7.56 2.74 6 4 0 16.08 3.93 6 4 0 15.04 3.06 6 4 1 5.06 2.43 6 4 1 4.26 2.85 6 4 2 10.62 2.82 6 4 2 6.27 3.38 6 4 3 30.00 3.98 6 4 3 29.11 5.13 6 4 4 -2.05 2.70 6 4 4 3.81 2.98 6 4 5 33.99 4.73 6 4 5 31.88 5.67 6 4 6 12.69 3.67 6 4 6 14.64 4.30 6 4 7 37.49 5.41 6 4 7 32.12 5.48 6 4 8 7.77 3.48 6 4 9 3.98 3.35 6 4 10 -4.64 2.98 -6 -5 9 0.78 2.68 -6 -5 8 11.71 3.75 -6 -5 7 -0.65 2.92 -6 -5 6 13.79 4.18 -6 -5 5 30.32 5.56 -6 -5 4 4.46 3.36 -6 -5 3 38.39 5.44 -6 -5 2 71.69 6.62 -6 -5 1 -1.14 2.35 6 5 -1 2.17 2.77 6 5 -1 -1.65 3.45 -6 -5 0 5.98 2.30 6 5 0 8.45 3.06 6 5 1 11.09 3.03 6 5 1 8.33 3.14 6 5 2 0.02 2.68 6 5 3 21.02 4.67 6 5 4 1.38 2.95 6 5 5 16.65 4.57 6 5 6 189.94 12.34 6 5 7 67.90 7.50 -6 -6 9 3.81 2.74 -6 -6 8 -3.18 3.29 -6 -6 7 21.30 4.72 -6 -6 6 1.15 3.02 -6 -6 5 -2.86 3.47 -6 -6 4 -1.16 3.15 -6 -6 3 72.10 7.21 -6 -6 2 2.08 2.75 -6 -6 1 4.72 2.49 6 6 -1 1.93 2.38 6 6 -1 2.36 2.27 -6 -6 0 6.56 2.85 6 6 0 4.98 2.65 6 6 0 6.38 3.12 -6 -6 -1 26.62 3.78 6 6 1 28.06 4.70 6 6 2 4.42 2.79 6 6 3 8.85 3.51 6 6 4 9.17 3.45 6 6 5 5.65 3.71 6 6 6 127.49 10.43 6 6 7 15.17 4.07 -6 -7 8 21.95 4.33 -6 -7 7 1.33 2.56 -6 -7 6 23.39 4.77 -6 -7 5 31.25 5.30 -6 -7 4 3.30 2.97 -6 -7 3 3.37 3.18 -6 -7 2 15.33 3.66 -6 -7 1 7.46 3.23 6 7 -1 7.70 3.31 6 7 -1 10.47 3.31 -6 -7 0 19.00 3.70 6 7 0 22.05 4.25 -6 -7 -1 25.62 4.06 6 7 1 28.19 4.88 -6 -7 -2 2.93 2.46 6 7 2 -1.70 2.88 6 7 3 24.93 4.88 6 7 4 -1.02 3.06 6 7 5 36.88 6.23 6 7 6 15.61 4.44 6 7 7 4.46 3.11 6 7 8 -2.57 2.12 -6 -8 7 13.73 3.60 -6 -8 6 -0.02 2.91 -6 -8 5 3.35 2.83 -6 -8 4 0.39 2.86 -6 -8 3 -1.58 2.82 -6 -8 2 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-11 0 8.31 3.57 -6 -11 -1 5.84 2.88 -6 -11 -1 4.35 3.12 -6 -11 -2 0.81 3.33 -6 -11 -3 6.58 3.56 -6 -11 -4 -5.28 2.88 6 11 4 1.43 2.32 7 -7 -1 30.69 4.77 7 -7 2 5.38 4.56 7 -7 3 -0.17 4.25 7 -6 -5 10.99 3.50 7 -6 -4 3.95 2.79 7 -6 -3 4.59 2.96 7 -6 -3 0.86 2.37 7 -6 -2 7.54 3.09 7 -6 -2 10.68 3.51 7 -6 -1 10.64 3.30 7 -6 -1 10.70 3.46 7 -6 0 9.07 3.24 7 -6 0 7.68 2.99 7 -6 1 -1.50 3.00 7 -6 1 7.96 3.34 7 -6 2 20.41 6.08 7 -6 2 18.74 4.17 7 -6 2 27.62 4.19 7 -6 3 -2.52 4.08 7 -6 3 2.33 2.36 7 -6 4 3.40 4.21 7 -6 4 7.38 2.92 7 -5 -5 8.86 3.53 7 -5 -4 5.88 3.23 7 -5 -4 3.80 3.05 7 -5 -4 7.16 3.07 7 -5 -3 5.49 2.81 7 -5 -3 17.09 3.96 7 -5 -2 4.77 2.90 7 -5 -2 -2.52 3.65 7 -5 -1 0.45 2.33 7 -5 -1 3.02 2.74 7 -5 0 0.04 2.82 7 -5 0 2.60 2.73 7 -5 1 10.36 3.33 7 -5 1 5.23 2.94 7 -5 2 50.14 5.75 7 -5 2 54.58 5.98 7 -5 3 7.27 4.90 7 -5 3 -0.24 3.01 7 -5 3 3.29 2.67 7 -5 4 -7.95 5.19 7 -5 4 -1.02 2.46 7 -5 5 -7.82 3.26 7 -5 6 41.74 5.45 7 -4 -5 -0.77 3.21 7 -4 -4 11.70 3.54 7 -4 -4 13.25 3.40 7 -4 -3 1.49 2.54 7 -4 -3 -1.49 2.65 7 -4 -2 5.96 2.86 7 -4 -2 4.20 3.15 7 -4 -1 0.11 2.88 7 -4 -1 3.64 2.71 7 -4 0 15.41 3.62 7 -4 0 10.47 3.26 7 -4 1 5.09 2.96 7 -4 1 0.94 2.81 7 -4 2 0.95 2.48 7 -4 2 -1.68 2.64 7 -4 3 21.63 4.21 7 -4 3 16.00 3.67 7 -4 4 3.49 2.77 7 -4 4 5.98 2.73 7 -4 5 22.70 4.28 7 -4 6 4.77 2.61 7 -4 7 -1.57 2.49 7 -3 -6 -0.24 3.22 -7 3 5 26.77 5.11 7 -3 -5 39.34 5.80 7 -3 -5 37.00 5.62 7 -3 -4 41.09 5.78 7 -3 -4 31.68 5.75 7 -3 -3 -1.07 2.63 7 -3 -3 -4.63 3.86 7 -3 -2 10.89 3.68 7 -3 -2 7.33 2.96 7 -3 -1 -2.55 3.02 7 -3 -1 5.70 2.82 7 -3 0 7.33 3.28 7 -3 0 8.97 3.26 7 -3 1 16.32 3.78 7 -3 1 18.84 3.91 7 -3 2 10.66 3.23 7 -3 2 11.04 3.24 7 -3 3 0.12 2.48 7 -3 3 -2.65 2.71 7 -3 4 2.39 2.59 7 -3 4 1.89 2.55 7 -3 5 0.71 2.72 7 -3 5 -3.96 2.78 7 -3 6 10.62 3.48 7 -3 7 1.02 2.96 7 -3 8 0.63 2.82 -7 2 6 21.32 4.32 7 -2 -6 17.96 4.34 -7 2 5 22.19 4.64 7 -2 -5 34.65 5.75 7 -2 -5 21.87 4.87 7 -2 -4 79.80 7.67 7 -2 -4 58.81 7.17 7 -2 -3 50.78 6.04 7 -2 -3 42.09 6.03 7 -2 -2 -1.19 2.98 7 -2 -2 3.53 2.77 7 -2 -1 59.87 6.33 7 -2 -1 52.00 6.05 7 -2 0 59.82 6.51 7 -2 0 45.03 5.69 7 -2 1 21.71 4.90 7 -2 1 11.43 3.32 7 -2 2 0.22 2.65 7 -2 2 3.89 2.65 7 -2 3 64.39 6.54 7 -2 3 60.48 6.08 7 -2 4 -2.07 2.69 7 -2 4 0.34 2.45 7 -2 5 4.46 2.69 7 -2 5 3.39 2.59 7 -2 6 -0.32 2.90 7 -2 7 12.31 3.84 7 -2 8 10.72 3.74 7 -2 9 4.12 2.47 -7 1 9 -2.16 2.79 -7 1 8 -2.52 3.40 -7 1 7 19.84 4.54 7 -1 -7 25.66 5.14 -7 1 6 14.68 4.02 7 -1 -6 27.20 5.40 -7 1 5 24.38 4.65 7 -1 -5 36.39 5.73 7 -1 -5 27.55 5.65 7 -1 -4 -2.02 3.18 -7 1 4 1.27 2.93 7 -1 -4 3.05 3.38 7 -1 -3 8.26 3.35 7 -1 -3 8.16 3.97 7 -1 -2 100.47 7.87 7 -1 -2 82.30 7.58 7 -1 -1 -0.80 3.78 7 -1 -1 6.18 3.28 7 -1 0 6.48 3.02 7 -1 0 8.20 3.12 7 -1 1 -0.07 2.76 7 -1 1 2.49 2.58 7 -1 1 -0.59 3.78 7 -1 2 34.13 4.85 7 -1 2 28.01 4.24 7 -1 2 35.29 6.15 7 -1 3 -2.18 2.92 7 -1 3 -1.94 2.71 7 -1 3 4.02 3.70 7 -1 4 32.67 4.92 7 -1 4 27.69 4.36 7 -1 4 34.40 6.22 7 -1 5 -2.08 2.77 7 -1 5 1.54 2.55 7 -1 5 -4.90 3.61 7 -1 6 27.42 4.24 7 -1 6 24.57 4.59 7 -1 7 -6.45 3.65 7 -1 8 -0.82 2.95 7 -1 9 6.16 3.15 -7 0 9 4.42 2.45 -7 0 8 1.21 2.59 7 0 -8 1.54 2.41 -7 0 7 1.10 2.85 7 0 -7 5.67 2.95 -7 0 6 -0.12 2.85 7 0 -6 -2.82 2.73 7 0 -5 -4.12 3.34 -7 0 5 -0.41 2.79 7 0 -5 3.10 3.34 -7 0 4 40.75 5.56 7 0 -4 61.33 6.74 7 0 -4 53.60 6.78 7 0 -3 6.82 3.25 7 0 -3 4.78 3.47 7 0 -2 3.77 3.12 7 0 -2 6.40 3.10 7 0 -1 25.72 4.57 7 0 -1 20.68 4.23 7 0 -1 23.62 5.07 7 0 0 55.10 5.97 7 0 0 42.85 5.26 7 0 0 57.23 7.39 7 0 1 16.29 4.57 7 0 1 13.24 3.62 7 0 1 18.12 5.68 7 0 2 1.33 2.36 7 0 2 0.32 2.39 7 0 2 -0.75 3.49 7 0 3 41.31 5.36 7 0 3 39.51 4.92 7 0 3 50.87 7.39 7 0 4 1.87 2.44 7 0 4 3.28 2.69 7 0 4 -0.26 3.39 7 0 5 5.70 2.80 7 0 5 -1.76 2.76 7 0 5 1.89 2.63 7 0 6 -3.61 3.22 7 0 7 10.28 3.83 7 0 8 5.13 2.94 7 0 9 6.49 2.95 -7 -1 9 -2.60 2.50 -7 -1 8 3.00 2.97 7 1 -8 12.79 3.85 -7 -1 7 3.89 3.05 7 1 -7 6.34 3.07 -7 -1 6 3.93 3.35 7 1 -6 1.24 3.01 -7 -1 5 11.88 3.64 7 1 -5 8.52 3.44 7 1 -4 2.27 2.71 -7 -1 4 1.01 2.70 7 1 -4 -2.09 3.52 -7 -1 3 69.47 6.57 7 1 -3 97.89 7.73 7 1 -3 86.29 8.19 7 1 -2 18.60 4.21 7 1 -2 19.28 4.70 7 1 -2 21.94 4.16 7 1 -1 -4.50 3.62 7 1 -1 -1.03 3.33 7 1 -1 3.39 2.71 7 1 0 9.52 3.44 7 1 0 8.26 4.07 7 1 1 76.30 6.66 7 1 1 57.73 5.82 7 1 1 65.39 7.75 7 1 2 11.45 3.21 7 1 2 10.57 3.44 7 1 2 5.01 4.12 7 1 3 55.60 5.88 7 1 3 52.36 5.51 7 1 3 47.47 7.22 7 1 4 1.27 2.63 7 1 4 8.51 3.20 7 1 4 2.15 3.39 7 1 5 -4.17 3.20 7 1 5 7.24 3.49 7 1 6 32.29 5.01 7 1 7 6.98 3.25 7 1 8 -7.01 3.58 7 1 9 5.52 2.79 -7 -2 9 8.10 2.77 7 2 -9 8.45 3.23 -7 -2 8 -4.97 3.22 7 2 -8 -2.62 3.07 -7 -2 7 0.05 2.69 7 2 -7 -1.94 2.89 -7 -2 6 -3.44 3.33 7 2 -6 3.02 3.47 -7 -2 5 -0.65 2.79 7 2 -5 -0.03 3.06 -7 -2 4 32.91 5.23 7 2 -4 42.14 5.63 7 2 -4 30.73 5.49 7 2 -3 3.38 2.56 -7 -2 3 0.13 2.98 7 2 -3 0.86 3.39 7 2 -3 1.53 2.76 -7 -2 2 2.22 2.56 7 2 -2 0.46 2.98 7 2 -2 2.89 3.00 7 2 -2 5.65 2.53 7 2 -1 7.76 3.21 7 2 -1 6.45 3.19 7 2 -1 6.48 2.76 7 2 0 24.99 4.44 7 2 0 26.90 5.25 7 2 1 67.06 6.26 7 2 1 54.85 5.75 7 2 1 66.69 7.88 7 2 2 11.13 3.28 7 2 2 13.46 3.61 7 2 2 9.20 4.33 7 2 3 7.46 2.80 7 2 3 9.80 3.10 7 2 3 9.65 4.22 7 2 4 40.71 5.19 7 2 4 37.56 4.29 7 2 4 42.12 6.75 7 2 5 7.63 3.20 7 2 5 4.10 3.61 7 2 6 4.89 2.88 7 2 6 11.78 3.71 7 2 7 0.49 2.63 7 2 8 0.56 2.90 7 2 9 -5.58 3.89 -7 -3 9 -1.09 2.80 7 3 -9 6.38 2.99 -7 -3 8 4.19 2.97 7 3 -8 -0.25 3.31 -7 -3 7 -0.06 2.78 7 3 -7 -0.47 3.60 -7 -3 6 4.63 3.28 7 3 -6 5.52 3.53 -7 -3 5 -2.89 3.05 7 3 -5 -0.66 3.14 7 3 -4 -5.78 3.49 -7 -3 4 -2.20 2.74 7 3 -4 2.07 3.36 7 3 -3 19.96 3.96 -7 -3 3 16.67 3.67 7 3 -3 18.09 4.48 7 3 -3 18.85 3.93 7 3 -2 7.83 2.90 -7 -3 2 4.75 2.48 7 3 -2 5.04 2.77 7 3 -2 10.59 3.52 7 3 -1 -0.57 2.79 7 3 -1 1.63 2.54 7 3 -1 4.96 2.57 7 3 0 9.33 3.10 7 3 0 9.47 3.49 7 3 1 51.08 5.34 7 3 1 47.80 5.21 7 3 1 54.06 6.76 7 3 2 13.00 3.14 7 3 2 17.28 3.87 7 3 2 14.26 4.86 7 3 3 1.03 2.48 7 3 3 2.72 2.41 7 3 3 1.01 3.06 7 3 4 8.36 2.92 7 3 4 1.98 3.44 7 3 5 3.60 2.76 7 3 5 5.50 3.64 7 3 6 4.80 3.19 7 3 6 -1.98 3.13 7 3 7 1.17 2.70 7 3 8 -10.75 3.91 7 3 9 4.05 2.76 -7 -4 9 -0.51 2.69 -7 -4 8 15.44 3.99 7 4 -8 11.52 3.58 -7 -4 7 -2.81 3.10 7 4 -7 -0.83 2.91 -7 -4 6 -1.74 3.53 7 4 -6 0.40 3.00 -7 -4 5 4.05 2.82 7 4 -5 4.83 3.47 -7 -4 4 14.07 3.92 7 4 -4 17.01 4.59 -7 -4 3 1.08 2.60 7 4 -3 4.76 3.13 -7 -4 2 -2.55 2.54 7 4 -2 3.53 2.79 7 4 -2 0.45 2.36 -7 -4 1 3.06 2.52 7 4 -1 0.25 2.71 7 4 -1 -0.57 2.64 7 4 0 3.67 2.53 7 4 0 3.18 2.81 7 4 1 9.42 3.17 7 4 1 9.40 3.68 7 4 2 3.74 2.46 7 4 2 4.17 2.62 7 4 2 1.22 3.10 7 4 3 2.71 2.54 7 4 3 -1.11 3.07 7 4 4 40.30 4.93 7 4 4 38.92 6.22 7 4 5 33.66 4.76 7 4 5 31.08 5.96 7 4 6 19.40 4.03 7 4 6 14.42 4.15 7 4 7 4.81 2.67 -7 -5 8 5.15 2.99 7 5 -8 -5.35 3.37 -7 -5 7 0.99 3.19 7 5 -7 4.96 2.83 -7 -5 6 9.69 3.44 7 5 -6 15.01 4.43 -7 -5 5 3.57 3.05 7 5 -5 2.31 3.62 -7 -5 4 2.84 2.78 7 5 -4 -1.30 3.19 -7 -5 3 15.54 3.63 7 5 -3 16.21 4.01 -7 -5 2 1.30 2.32 7 5 -2 0.89 2.57 7 5 -2 -1.74 2.58 -7 -5 1 11.29 3.21 7 5 -1 10.33 2.89 7 5 -1 13.47 3.60 7 5 0 5.00 2.56 7 5 0 8.58 3.27 7 5 1 7.22 2.51 7 5 1 14.05 3.83 7 5 2 9.29 3.84 7 5 3 0.42 2.91 7 5 4 1.79 3.31 7 5 5 -2.15 3.52 7 5 6 7.22 3.55 -7 -6 7 -4.98 2.82 7 6 -7 -0.77 3.41 -7 -6 6 0.68 3.05 7 6 -6 5.77 3.23 -7 -6 5 5.74 3.04 7 6 -5 -0.02 3.66 -7 -6 4 1.39 2.93 7 6 -4 -3.04 3.55 -7 -6 3 0.47 2.55 7 6 -3 -0.39 3.17 -7 -6 2 1.26 2.44 7 6 -2 0.65 2.64 -7 -6 1 -2.08 2.88 7 6 -1 2.94 2.89 7 6 -1 3.03 2.58 -7 -6 0 9.35 2.97 7 6 0 9.45 3.42 7 6 1 7.70 3.50 7 6 2 13.74 4.10 7 6 3 -1.58 3.21 7 6 4 2.95 2.89 7 6 5 0.46 3.24 7 6 6 1.99 3.06 -7 -7 7 -5.51 3.03 7 7 -7 2.17 2.63 -7 -7 6 1.60 2.42 7 7 -6 -2.70 3.24 -7 -7 5 3.18 2.61 7 7 -5 -1.72 4.10 -7 -7 4 4.11 2.75 7 7 -4 -1.12 3.02 -7 -7 3 0.66 2.43 7 7 -3 2.22 2.95 -7 -7 2 -0.52 2.43 7 7 -2 2.02 2.44 -7 -7 1 -1.83 2.43 -7 -7 0 6.02 2.58 7 7 0 4.75 2.90 -7 -7 -1 5.77 2.70 7 7 1 6.48 3.26 7 7 2 12.06 3.75 7 7 3 1.57 2.95 7 7 4 -3.16 3.03 7 7 5 -1.30 3.33 7 7 6 -4.74 3.75 -7 -8 6 -0.48 2.35 -7 -8 5 0.80 2.24 7 8 -5 3.27 2.69 -7 -8 4 23.43 4.31 7 8 -4 14.27 4.34 -7 -8 3 -1.88 2.87 -7 -8 2 -0.13 2.72 -7 -8 1 3.04 2.49 -7 -8 0 10.83 3.27 -7 -8 -1 23.06 3.67 7 8 1 26.87 4.55 7 8 3 -0.80 3.42 7 8 4 0.30 2.64 7 8 5 3.15 2.46 7 8 6 1.45 2.40 -7 -9 4 11.40 3.04 -7 -9 3 2.66 2.50 -7 -9 2 9.30 2.93 -7 -9 1 4.12 2.33 7 9 2 -0.15 2.48 7 9 3 8.96 3.58 7 9 4 -0.81 2.68 7 9 5 -3.13 2.78 -7 -10 2 2.98 2.20 -7 -10 1 2.81 2.21 -7 -10 1 5.45 3.01 -7 -10 0 0.98 3.06 -7 -10 -1 -2.30 2.84 -7 -10 -2 1.97 2.83 8 -5 0 -3.50 2.99 8 -5 1 2.99 2.46 8 -4 -3 0.05 2.37 8 -4 -2 1.56 2.34 8 -4 -2 1.26 2.40 8 -4 -1 3.31 2.14 8 -4 -1 0.82 2.22 8 -4 0 5.80 2.62 8 -4 0 6.87 2.86 8 -4 1 3.09 2.28 8 -4 1 7.19 2.67 8 -4 2 2.55 2.19 8 -4 2 4.69 2.52 8 -4 3 0.66 2.43 8 -4 3 -3.35 2.74 8 -3 -4 -8.25 3.85 8 -3 -4 -1.46 2.43 8 -3 -3 9.00 3.33 8 -3 -3 2.14 2.86 8 -3 -2 -4.72 2.95 8 -3 -2 1.66 2.34 8 -3 -1 3.06 2.44 8 -3 -1 6.00 2.78 8 -3 0 11.18 3.44 8 -3 0 13.01 3.28 8 -3 1 9.57 3.12 8 -3 1 7.75 2.94 8 -3 2 0.02 2.12 8 -3 2 2.11 2.35 8 -3 3 -0.26 2.69 8 -3 3 0.33 2.36 8 -3 4 -2.74 2.85 8 -3 4 2.45 2.08 8 -3 5 -2.23 2.50 8 -2 -5 -4.27 3.43 8 -2 -4 27.42 4.73 8 -2 -4 27.40 4.93 8 -2 -3 -4.69 3.33 8 -2 -3 1.97 2.64 8 -2 -2 22.42 4.22 8 -2 -2 15.96 3.60 8 -2 -1 2.85 2.39 8 -2 -1 8.26 2.60 8 -2 0 5.79 2.62 8 -2 0 7.59 3.04 8 -2 1 -0.80 2.49 8 -2 1 6.39 2.61 8 -2 2 -0.49 2.14 8 -2 2 6.39 2.50 8 -2 3 -0.32 2.21 8 -2 3 -1.25 2.20 8 -2 4 -0.15 2.47 8 -2 4 -2.52 2.73 8 -2 5 3.12 2.34 8 -2 6 4.30 2.40 8 -1 -5 37.95 5.18 8 -1 -4 53.71 6.43 8 -1 -4 31.51 5.23 8 -1 -3 14.53 3.89 8 -1 -3 13.71 4.27 8 -1 -2 -1.65 2.96 8 -1 -2 2.10 2.99 8 -1 -1 -0.48 2.60 8 -1 -1 -3.05 2.59 8 -1 0 -4.27 3.11 8 -1 0 -0.54 2.29 8 -1 1 -3.69 2.93 8 -1 1 -0.50 1.94 8 -1 2 0.63 2.36 8 -1 2 7.86 2.62 8 -1 3 8.73 3.12 8 -1 3 8.50 2.60 8 -1 4 0.96 2.17 8 -1 4 -3.04 2.75 8 -1 5 7.04 2.93 8 -1 5 2.19 2.30 8 -1 6 -4.15 2.80 8 0 -6 6.81 3.27 8 0 -5 10.48 3.46 8 0 -4 8.97 3.37 8 0 -4 3.97 3.39 8 0 -3 1.14 2.79 8 0 -3 3.38 3.25 8 0 -2 18.06 3.86 8 0 -2 19.10 4.36 8 0 -1 7.45 3.19 8 0 -1 6.68 2.72 8 0 0 3.76 2.76 8 0 0 4.77 2.77 8 0 1 0.56 2.26 8 0 1 2.44 2.13 8 0 2 -1.22 2.30 8 0 2 -1.18 2.23 8 0 3 1.68 2.19 8 0 3 3.82 2.40 8 0 4 5.72 2.27 8 0 4 10.77 3.20 8 0 5 -4.22 2.80 8 0 6 -6.45 3.46 8 1 -6 4.77 2.67 8 1 -5 1.42 3.00 8 1 -4 -4.91 3.27 8 1 -4 4.32 3.15 8 1 -3 6.06 3.06 8 1 -3 6.37 3.44 8 1 -2 3.99 2.80 8 1 -2 1.81 3.16 8 1 -1 19.15 4.27 8 1 -1 18.67 3.92 8 1 0 26.00 4.36 8 1 0 24.92 4.37 8 1 0 27.55 5.30 8 1 1 6.90 2.92 8 1 1 16.53 4.72 8 1 1 14.73 3.85 8 1 2 0.30 2.37 8 1 2 -1.88 3.27 8 1 2 0.75 2.12 8 1 3 14.14 3.34 8 1 3 6.42 2.54 8 1 3 10.00 3.98 8 1 4 11.77 3.11 8 1 4 12.98 4.25 8 1 5 1.99 2.51 8 1 5 16.05 4.25 8 1 6 -2.81 2.61 8 2 -5 3.04 2.88 -8 -2 4 3.67 2.70 8 2 -4 3.94 2.89 8 2 -3 -0.83 2.53 8 2 -3 -0.27 2.67 8 2 -2 6.66 2.92 8 2 -2 1.38 2.62 8 2 -1 0.26 2.32 8 2 -1 3.65 2.96 8 2 -1 3.92 2.85 8 2 0 -0.73 2.68 8 2 0 3.49 2.83 8 2 0 0.74 2.02 8 2 1 0.17 2.38 8 2 1 -0.90 3.36 8 2 1 3.24 2.25 8 2 2 -0.08 2.41 8 2 2 -1.88 3.13 8 2 2 0.59 2.09 8 2 3 1.30 2.09 8 2 3 -2.54 2.88 8 2 4 2.76 2.35 8 2 4 2.58 2.89 8 2 5 3.84 2.57 8 2 6 -5.11 2.92 8 3 -6 -0.65 2.61 8 3 -5 1.08 2.45 -8 -3 4 3.97 2.60 8 3 -4 -1.85 3.35 -8 -3 3 5.43 2.68 8 3 -3 -2.05 3.54 8 3 -2 -1.70 2.73 8 3 -1 6.49 2.47 8 3 -1 2.57 2.45 8 3 -1 5.64 3.07 8 3 0 -0.72 2.62 8 3 0 1.01 2.50 8 3 0 -2.96 2.46 8 3 1 -0.34 2.56 8 3 1 -0.44 3.21 8 3 1 2.33 2.22 8 3 2 -2.61 2.58 8 3 2 -1.81 2.74 8 3 2 2.05 2.25 8 3 3 14.76 4.28 8 3 3 11.40 3.01 8 3 4 1.62 2.17 8 3 4 9.98 3.72 8 3 5 2.87 2.43 8 3 5 1.68 2.67 8 4 -6 5.41 3.35 8 4 -5 -3.29 3.84 -8 -4 4 2.14 2.28 8 4 -4 2.47 2.62 8 4 -3 1.49 2.29 8 4 -2 0.18 2.37 8 4 -1 0.74 2.37 8 4 -1 -2.84 2.69 8 4 0 7.99 3.08 8 4 0 4.50 2.69 8 4 1 13.27 4.04 8 4 2 -1.78 3.00 8 4 3 3.27 2.81 8 4 4 -1.72 2.74 8 4 5 0.55 3.06 -8 -5 5 -3.93 2.81 8 5 -5 -1.37 3.06 8 5 -4 1.75 2.58 8 5 -3 -1.88 3.15 8 5 -2 -3.32 2.79 8 5 -1 -2.19 2.95 8 5 0 7.05 3.22 8 5 1 14.94 3.87 8 5 2 -6.59 3.51 8 5 3 -7.82 3.75 8 5 4 3.19 2.44 8 5 5 -4.15 3.18 8 6 -4 -6.48 3.05 8 6 -3 6.52 2.87 8 6 0 21.67 4.09 8 6 1 23.45 4.47 8 6 2 -4.31 3.29 8 6 3 -5.51 3.42 8 6 4 -3.03 2.87 8 6 5 3.81 2.67 8 7 1 5.30 2.65 8 7 2 -5.41 3.33 8 7 3 -3.92 2.83 0 0 0 0.00 0.00 TITL lb0587_CFZ-SACC_LAG_MeCN_dried in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 8.211468 13.532737 14.325285 89.0402 88.8643 83.7814 ZERR 7.00 0.000745 0.001224 0.002544 0.0103 0.0103 0.0074 LATT 1 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 89513 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 Cl1 Cl -0.2923(3) 0.96020(11) 0.17761(14) 0.1148(8) Uani 1 1 d . . . . . Cl2 Cl 0.2546(2) -0.16057(13) 0.45445(18) 0.1325(9) Uani 1 1 d . . . . . N1 N -0.2004(5) 0.5741(3) 0.3774(4) 0.0639(13) Uani 1 1 d . . . . . N2 N -0.1568(5) 0.4065(3) 0.4940(4) 0.0649(13) Uani 1 1 d . . . . . N4 N 0.1854(7) 0.4043(4) 0.1625(4) 0.0743(16) Uani 1 1 d . . . . . H4 H 0.257(10) 0.362(6) 0.152(6) 0.13(3) Uiso 1 1 d . . . . . C1 C -0.3858(7) 0.6581(4) 0.4937(5) 0.0743(17) Uani 1 1 d . . . . . H1 H -0.399649 0.715725 0.457152 0.089 Uiso 1 1 calc R U . . . C2 C -0.4656(7) 0.6538(4) 0.5760(5) 0.0742(17) Uani 1 1 d . . . . . H2 H -0.535646 0.708528 0.595355 0.089 Uiso 1 1 calc R U . . . C3 C -0.4458(7) 0.5683(4) 0.6336(5) 0.0749(17) Uani 1 1 d . . . . . H3A H -0.502537 0.566300 0.690306 0.090 Uiso 1 1 calc R U . . . C4 C -0.3418(7) 0.4880(4) 0.6050(4) 0.0700(16) Uani 1 1 d . . . . . H4A H -0.326619 0.431816 0.643367 0.084 Uiso 1 1 calc R U . . . C5 C -0.2586(7) 0.4892(4) 0.5198(4) 0.0630(15) Uani 1 1 d . . . . . C6 C -0.0822(6) 0.4082(4) 0.4121(5) 0.0616(15) Uani 1 1 d . . . . . C7 C 0.0247(7) 0.3233(4) 0.3854(4) 0.0636(16) Uani 1 1 d . . . . . H7 H 0.036083 0.268255 0.425432 0.076 Uiso 1 1 calc R U . . . C8 C 0.1104(7) 0.3200(4) 0.3038(4) 0.0630(15) Uani 1 1 d . . . . . C9 C 0.0979(7) 0.4073(4) 0.2409(5) 0.0645(16) Uani 1 1 d . . . . . C10 C -0.0097(7) 0.4908(4) 0.2660(4) 0.0680(16) Uani 1 1 d . . . . . H10 H -0.021300 0.545838 0.226074 0.082 Uiso 1 1 calc R U . . . C11 C -0.0975(7) 0.4926(4) 0.3480(4) 0.0620(15) Uani 1 1 d . . . . . C12 C -0.2805(6) 0.5752(4) 0.4623(4) 0.0634(15) Uani 1 1 d . . . . . C13 C -0.2138(7) 0.6643(4) 0.3203(4) 0.0679(16) Uani 1 1 d . . . . . C14 C -0.1029(8) 0.7307(4) 0.3308(5) 0.090(2) Uani 1 1 d . . . . . H14 H -0.013321 0.715739 0.369216 0.108 Uiso 1 1 calc R U . . . C15 C -0.1255(10) 0.8216(4) 0.2830(5) 0.095(2) Uani 1 1 d . . . . . H15 H -0.049763 0.867416 0.288455 0.114 Uiso 1 1 calc R U . . . C16 C -0.2593(9) 0.8430(4) 0.2283(5) 0.083(2) Uani 1 1 d . . . . . C17 C -0.3643(9) 0.7737(5) 0.2140(5) 0.096(2) Uani 1 1 d . . . . . H17 H -0.450597 0.787317 0.173022 0.116 Uiso 1 1 calc R U . . . C18 C -0.3425(8) 0.6837(4) 0.2601(5) 0.086(2) Uani 1 1 d . . . . . H18 H -0.414054 0.636118 0.250860 0.104 Uiso 1 1 calc R U . . . C19 C 0.2194(7) 0.1435(4) 0.3205(4) 0.0728(17) Uani 1 1 d . . . . . C20 C 0.3726(7) 0.0911(4) 0.3348(5) 0.084(2) Uani 1 1 d . . . . . H20 H 0.467485 0.118719 0.317006 0.101 Uiso 1 1 calc R U . . . C21 C 0.3820(8) -0.0027(5) 0.3759(5) 0.100(2) Uani 1 1 d . . . . . H21 H 0.483761 -0.038350 0.385372 0.120 Uiso 1 1 calc R U . . . C22 C 0.2419(8) -0.0433(4) 0.4027(5) 0.088(2) Uani 1 1 d . . . . . C23 C 0.0904(7) 0.0086(4) 0.3883(5) 0.0800(19) Uani 1 1 d . . . . . H23 H -0.004189 -0.018734 0.407378 0.096 Uiso 1 1 calc R U . . . C24 C 0.0791(7) 0.1007(4) 0.3458(4) 0.0772(18) Uani 1 1 d . . . . . H24 H -0.023337 0.134556 0.334001 0.093 Uiso 1 1 calc R U . . . C25 C 0.1866(7) 0.4829(5) 0.0912(5) 0.0797(18) Uani 1 1 d . . . . . H25 H 0.073661 0.512890 0.082721 0.096 Uiso 1 1 calc R U . . . C26 C 0.2483(9) 0.4372(5) 0.0003(5) 0.108(2) Uani 1 1 d . . . . . H26A H 0.180346 0.387223 -0.016709 0.162 Uiso 1 1 calc R U . . . H26B H 0.359055 0.407539 0.007267 0.162 Uiso 1 1 calc R U . . . H26C H 0.244878 0.487843 -0.047598 0.162 Uiso 1 1 calc R U . . . C27 C 0.2894(9) 0.5641(5) 0.1210(6) 0.113(3) Uani 1 1 d . . . . . H27A H 0.401039 0.536275 0.128374 0.170 Uiso 1 1 calc R U . . . H27B H 0.247211 0.591198 0.179259 0.170 Uiso 1 1 calc R U . . . H27C H 0.284398 0.615841 0.074175 0.170 Uiso 1 1 calc R U . . . N3 N 0.2125(6) 0.2377(3) 0.2749(4) 0.0718(14) Uani 1 1 d . . . . . H3 H 0.316(8) 0.249(4) 0.233(4) 0.10(2) Uiso 1 1 d . . . . . S1 S 0.6765(18) 0.2865(12) 0.1857(14) 0.073(3) Uani 0.50(4) 1 d D U P A 1 O1 O 0.732(3) 0.2359(18) 0.2713(15) 0.102(6) Uani 0.50(4) 1 d D U P A 1 O2 O 0.691(3) 0.3920(13) 0.179(2) 0.094(6) Uani 0.50(4) 1 d D U P A 1 O3 O 0.361(2) 0.184(3) 0.052(3) 0.099(6) Uani 0.50(4) 1 d D U P A 1 N5 N 0.492(2) 0.263(2) 0.1608(19) 0.061(4) Uani 0.50(4) 1 d D U P A 1 C28 C 0.487(2) 0.210(3) 0.085(2) 0.069(5) Uani 0.50(4) 1 d D U P A 1 C29 C 0.654(3) 0.181(2) 0.041(2) 0.061(4) Uani 0.50(4) 1 d D U P A 1 C30 C 0.697(3) 0.123(2) -0.036(2) 0.072(5) Uani 0.50(4) 1 d D U P A 1 H30 H 0.619307 0.093209 -0.068231 0.086 Uiso 0.50(4) 1 calc R U P A 1 C31 C 0.861(4) 0.111(3) -0.063(2) 0.092(7) Uani 0.50(4) 1 d D U P A 1 H31 H 0.894143 0.071508 -0.113450 0.110 Uiso 0.50(4) 1 calc R U P A 1 C32 C 0.976(3) 0.158(3) -0.016(2) 0.087(7) Uani 0.50(4) 1 d D U P A 1 H32 H 1.084466 0.150460 -0.037673 0.104 Uiso 0.50(4) 1 calc R U P A 1 C33 C 0.936(2) 0.214(3) 0.060(2) 0.079(6) Uani 0.50(4) 1 d D U P A 1 H33 H 1.014062 0.244590 0.092201 0.095 Uiso 0.50(4) 1 calc R U P A 1 C34 C 0.772(2) 0.225(2) 0.0885(17) 0.064(4) Uani 0.50(4) 1 d D U P A 1 S1A S 0.6572(19) 0.2720(10) 0.1633(12) 0.061(3) Uani 0.50(4) 1 d D U P A 2 O1A O 0.699(3) 0.2341(17) 0.2567(13) 0.087(5) Uani 0.50(4) 1 d D U P A 2 O2A O 0.675(3) 0.3774(10) 0.1486(19) 0.080(5) Uani 0.50(4) 1 d D U P A 2 O3A O 0.358(2) 0.158(3) 0.028(2) 0.089(5) Uani 0.50(4) 1 d D U P A 2 N5A N 0.476(2) 0.248(2) 0.1365(19) 0.063(4) Uani 0.50(4) 1 d D U P A 2 C28A C 0.480(2) 0.186(2) 0.064(2) 0.061(4) Uani 0.50(4) 1 d D U P A 2 C29A C 0.650(2) 0.157(3) 0.024(2) 0.062(4) Uani 0.50(4) 1 d D U P A 2 C30A C 0.702(4) 0.094(3) -0.048(2) 0.079(6) Uani 0.50(4) 1 d D U P A 2 H30A H 0.628825 0.061293 -0.081237 0.095 Uiso 0.50(4) 1 calc R U P A 2 C31A C 0.868(4) 0.081(3) -0.068(2) 0.087(6) Uani 0.50(4) 1 d D U P A 2 H31A H 0.905520 0.040953 -0.118165 0.104 Uiso 0.50(4) 1 calc R U P A 2 C32A C 0.980(3) 0.125(3) -0.017(2) 0.088(6) Uani 0.50(4) 1 d D U P A 2 H32A H 1.090549 0.115527 -0.034011 0.106 Uiso 0.50(4) 1 calc R U P A 2 C33A C 0.932(3) 0.183(2) 0.058(2) 0.076(6) Uani 0.50(4) 1 d D U P A 2 H33A H 1.007678 0.209755 0.095216 0.091 Uiso 0.50(4) 1 calc R U P A 2 C34A C 0.764(2) 0.200(2) 0.0765(16) 0.061(4) Uani 0.50(4) 1 d D U P A 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.1469(16) 0.0543(10) 0.1322(16) 0.0227(10) 0.0319(13) 0.0285(10) Cl2 0.1178(15) 0.0653(11) 0.206(2) 0.0463(13) 0.0146(15) 0.0156(10) N1 0.060(3) 0.043(3) 0.086(4) 0.003(2) 0.001(3) 0.005(2) N2 0.063(3) 0.044(3) 0.086(4) 0.002(2) 0.002(3) 0.003(2) N4 0.072(3) 0.062(3) 0.083(4) 0.013(3) 0.014(3) 0.010(3) C1 0.071(4) 0.051(4) 0.099(5) -0.004(3) 0.001(4) 0.006(3) C2 0.065(4) 0.055(4) 0.100(5) -0.009(4) 0.000(4) 0.007(3) C3 0.065(4) 0.062(4) 0.096(5) -0.012(4) 0.010(3) -0.003(3) C4 0.073(4) 0.052(3) 0.083(5) 0.004(3) 0.002(4) -0.001(3) C5 0.063(3) 0.046(3) 0.080(4) -0.005(3) 0.000(3) -0.003(3) C6 0.057(3) 0.045(3) 0.082(4) 0.002(3) -0.003(3) -0.001(3) C7 0.066(3) 0.038(3) 0.085(5) 0.007(3) 0.003(3) 0.001(3) C8 0.060(3) 0.040(3) 0.087(5) 0.002(3) -0.004(3) 0.000(3) C9 0.059(3) 0.044(3) 0.090(5) 0.002(3) -0.003(3) -0.001(3) C10 0.070(4) 0.048(3) 0.083(5) 0.010(3) -0.001(4) 0.004(3) C11 0.060(3) 0.040(3) 0.085(4) 0.004(3) -0.007(3) 0.003(3) C12 0.059(3) 0.045(3) 0.086(5) -0.002(3) -0.002(3) -0.002(3) C13 0.071(4) 0.039(3) 0.091(5) 0.002(3) -0.002(4) 0.007(3) C14 0.095(5) 0.061(4) 0.116(6) 0.007(4) -0.017(4) -0.009(4) C15 0.124(6) 0.045(4) 0.117(6) 0.003(4) 0.003(5) -0.013(4) C16 0.093(5) 0.049(4) 0.099(5) 0.014(4) 0.015(4) 0.018(4) C17 0.086(5) 0.076(5) 0.122(6) 0.025(4) -0.015(4) 0.008(4) C18 0.083(4) 0.058(4) 0.117(6) 0.011(4) -0.018(4) -0.006(3) C19 0.069(4) 0.045(3) 0.101(5) 0.003(3) 0.007(4) 0.009(3) C20 0.071(4) 0.056(4) 0.121(6) 0.004(4) 0.008(4) 0.010(3) C21 0.074(4) 0.063(4) 0.156(7) 0.020(4) 0.007(4) 0.017(3) C22 0.084(5) 0.040(3) 0.136(6) 0.012(4) 0.009(4) 0.005(3) C23 0.074(4) 0.049(4) 0.114(5) 0.003(4) 0.006(4) 0.002(3) C24 0.065(4) 0.048(4) 0.116(5) -0.001(3) 0.000(4) 0.008(3) C25 0.071(4) 0.077(4) 0.087(5) 0.017(4) 0.009(4) 0.003(3) C26 0.105(5) 0.106(6) 0.104(6) 0.019(5) 0.024(5) 0.018(4) C27 0.117(6) 0.084(5) 0.138(7) 0.020(5) 0.002(5) -0.019(4) N3 0.067(3) 0.047(3) 0.098(4) 0.006(3) 0.012(3) 0.007(2) S1 0.060(4) 0.074(5) 0.086(6) -0.033(4) 0.001(3) -0.008(3) O1 0.088(10) 0.117(11) 0.093(8) -0.026(8) -0.031(7) 0.037(9) O2 0.112(9) 0.068(7) 0.107(14) -0.050(7) 0.013(9) -0.031(7) O3 0.073(6) 0.095(16) 0.132(17) -0.063(9) -0.022(9) -0.010(8) N5 0.055(6) 0.058(9) 0.071(11) -0.028(7) -0.010(6) -0.004(5) C28 0.062(6) 0.058(16) 0.089(14) -0.029(9) -0.007(7) -0.004(8) C29 0.073(6) 0.031(12) 0.078(11) -0.011(6) -0.002(7) 0.007(7) C30 0.075(7) 0.038(14) 0.098(11) -0.021(8) -0.014(8) 0.017(8) C31 0.089(9) 0.057(17) 0.126(11) -0.033(10) 0.015(8) 0.015(10) C32 0.065(8) 0.070(18) 0.123(11) -0.015(12) 0.019(7) 0.009(9) C33 0.064(6) 0.051(16) 0.121(10) -0.018(10) 0.014(7) 0.000(7) C34 0.065(6) 0.041(11) 0.087(8) -0.014(7) 0.014(6) -0.011(7) S1A 0.074(4) 0.043(4) 0.067(5) -0.011(3) -0.008(3) -0.007(3) O1A 0.090(11) 0.110(10) 0.060(8) 0.026(8) -0.007(7) -0.013(8) O2A 0.117(9) 0.024(7) 0.101(14) -0.022(6) -0.002(9) -0.014(5) O3A 0.070(6) 0.090(15) 0.111(14) -0.059(8) 0.001(7) -0.014(7) N5A 0.070(6) 0.053(10) 0.066(12) -0.025(7) -0.003(6) -0.003(6) C28A 0.065(6) 0.036(11) 0.082(12) -0.022(7) -0.005(7) -0.001(7) C29A 0.070(6) 0.039(14) 0.076(11) -0.015(7) 0.006(7) 0.005(7) C30A 0.093(7) 0.046(16) 0.096(10) -0.028(8) 0.005(8) 0.006(9) C31A 0.095(8) 0.057(16) 0.100(10) -0.020(9) 0.019(7) 0.026(10) C32A 0.081(8) 0.059(16) 0.119(11) -0.008(10) 0.013(8) 0.018(9) C33A 0.071(6) 0.049(15) 0.109(10) -0.005(9) 0.010(7) -0.012(8) C34A 0.067(6) 0.031(10) 0.083(9) -0.010(6) 0.003(7) 0.003(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 C12 N1 C11 121.9(5) C12 N1 C13 118.8(4) C11 N1 C13 119.1(5) C6 N2 C5 118.0(5) C9 N4 C25 127.0(5) C9 N4 H4 122(6) C25 N4 H4 110(6) C2 C1 C12 120.2(6) C2 C1 H1 119.9 C12 C1 H1 119.9 C1 C2 C3 121.4(5) C1 C2 H2 119.3 C3 C2 H2 119.3 C4 C3 C2 119.1(6) C4 C3 H3A 120.5 C2 C3 H3A 120.5 C3 C4 C5 121.2(6) C3 C4 H4A 119.4 C5 C4 H4A 119.4 N2 C5 C4 118.9(5) N2 C5 C12 121.9(5) C4 C5 C12 119.2(5) N2 C6 C7 118.3(5) N2 C6 C11 124.2(5) C7 C6 C11 117.5(6) C8 C7 C6 122.1(5) C8 C7 H7 118.9 C6 C7 H7 118.9 C7 C8 N3 123.5(5) C7 C8 C9 119.8(5) N3 C8 C9 116.7(6) N4 C9 C10 122.2(5) N4 C9 C8 119.4(5) C10 C9 C8 118.4(6) C11 C10 C9 121.3(5) C11 C10 H10 119.4 C9 C10 H10 119.4 C10 C11 N1 123.5(5) C10 C11 C6 120.9(5) N1 C11 C6 115.6(5) N1 C12 C5 118.4(5) N1 C12 C1 122.7(5) C5 C12 C1 118.9(6) C14 C13 C18 121.0(5) C14 C13 N1 119.0(5) C18 C13 N1 119.9(5) C13 C14 C15 119.0(6) C13 C14 H14 120.5 C15 C14 H14 120.5 C16 C15 C14 119.7(7) C16 C15 H15 120.1 C14 C15 H15 120.1 C17 C16 C15 120.7(6) C17 C16 Cl1 120.8(6) C15 C16 Cl1 118.5(6) C16 C17 C18 119.8(7) C16 C17 H17 120.1 C18 C17 H17 120.1 C17 C18 C13 119.5(6) C17 C18 H18 120.2 C13 C18 H18 120.2 C24 C19 C20 119.8(5) C24 C19 N3 121.8(5) C20 C19 N3 118.3(6) C21 C20 C19 119.3(6) C21 C20 H20 120.4 C19 C20 H20 120.4 C22 C21 C20 120.4(6) C22 C21 H21 119.8 C20 C21 H21 119.8 C21 C22 C23 120.2(5) C21 C22 Cl2 120.2(5) C23 C22 Cl2 119.6(5) C24 C23 C22 120.0(6) C24 C23 H23 120.0 C22 C23 H23 120.0 C23 C24 C19 120.3(5) C23 C24 H24 119.9 C19 C24 H24 119.9 N4 C25 C26 108.9(5) N4 C25 C27 111.3(6) C26 C25 C27 111.7(6) N4 C25 H25 108.3 C26 C25 H25 108.3 C27 C25 H25 108.3 C25 C26 H26A 109.5 C25 C26 H26B 109.5 H26A C26 H26B 109.5 C25 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C25 C27 H27A 109.5 C25 C27 H27B 109.5 H27A C27 H27B 109.5 C25 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C8 N3 C19 123.4(5) C8 N3 H3 118(3) C19 N3 H3 115(3) O2 S1 O1 117.1(12) O2 S1 N5 110.7(11) O1 S1 N5 111.2(11) O2 S1 C34 110.2(10) O1 S1 C34 110.1(11) N5 S1 C34 95.5(7) C28 N5 S1 113.0(10) O3 C28 N5 124.8(14) O3 C28 C29 121.9(15) N5 C28 C29 113.3(11) C30 C29 C34 120.6(11) C30 C29 C28 129.6(13) C34 C29 C28 109.8(10) C29 C30 C31 117.4(13) C29 C30 H30 121.3 C31 C30 H30 121.3 C32 C31 C30 121.3(14) C32 C31 H31 119.3 C30 C31 H31 119.3 C33 C32 C31 121.8(14) C33 C32 H32 119.1 C31 C32 H32 119.1 C32 C33 C34 117.1(14) C32 C33 H33 121.4 C34 C33 H33 121.4 C29 C34 C33 121.7(12) C29 C34 S1 108.2(9) C33 C34 S1 130.0(12) O1A S1A O2A 114.5(11) O1A S1A N5A 110.7(10) O2A S1A N5A 110.9(10) O1A S1A C34A 111.7(11) O2A S1A C34A 110.8(9) N5A S1A C34A 96.8(7) C28A N5A S1A 111.7(10) O3A C28A N5A 124.7(13) O3A C28A C29A 121.3(13) N5A C28A C29A 113.8(12) C30A C29A C34A 119.9(12) C30A C29A C28A 130.5(13) C34A C29A C28A 109.5(11) C31A C30A C29A 117.6(14) C31A C30A H30A 121.2 C29A C30A H30A 121.2 C30A C31A C32A 122.1(14) C30A C31A H31A 119.0 C32A C31A H31A 119.0 C33A C32A C31A 121.4(14) C33A C32A H32A 119.3 C31A C32A H32A 119.3 C32A C33A C34A 116.7(14) C32A C33A H33A 121.6 C34A C33A H33A 121.6 C29A C34A C33A 122.1(12) C29A C34A S1A 108.1(9) C33A C34A S1A 129.8(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cl1 C16 1.730(6) Cl2 C22 1.733(6) N1 C12 1.371(7) N1 C11 1.381(6) N1 C13 1.453(7) N2 C6 1.313(7) N2 C5 1.374(6) N4 C9 1.320(7) N4 C25 1.462(7) N4 H4 0.79(7) C1 C2 1.341(8) C1 C12 1.414(7) C1 H1 0.9300 C2 C3 1.407(8) C2 H2 0.9300 C3 C4 1.370(7) C3 H3A 0.9300 C4 C5 1.387(8) C4 H4A 0.9300 C5 C12 1.412(7) C6 C7 1.420(7) C6 C11 1.451(7) C7 C8 1.352(7) C7 H7 0.9300 C8 N3 1.383(6) C8 C9 1.469(7) C9 C10 1.404(7) C10 C11 1.364(7) C10 H10 0.9300 C13 C14 1.359(8) C13 C18 1.377(8) C14 C15 1.394(8) C14 H14 0.9300 C15 C16 1.365(9) C15 H15 0.9300 C16 C17 1.362(9) C17 C18 1.373(8) C17 H17 0.9300 C18 H18 0.9300 C19 C24 1.384(8) C19 C20 1.392(8) C19 N3 1.420(7) C20 C21 1.385(8) C20 H20 0.9300 C21 C22 1.373(9) C21 H21 0.9300 C22 C23 1.379(8) C23 C24 1.373(7) C23 H23 0.9300 C24 H24 0.9300 C25 C26 1.506(8) C25 C27 1.528(9) C25 H25 0.9800 C26 H26A 0.9600 C26 H26B 0.9600 C26 H26C 0.9600 C27 H27A 0.9600 C27 H27B 0.9600 C27 H27C 0.9600 N3 H3 1.05(7) S1 O2 1.446(11) S1 O1 1.451(11) S1 N5 1.629(11) S1 C34 1.759(11) O3 C28 1.232(13) N5 C28 1.321(14) C28 C29 1.515(14) C29 C30 1.378(13) C29 C34 1.387(13) C30 C31 1.386(14) C30 H30 0.9300 C31 C32 1.379(15) C31 H31 0.9300 C32 C33 1.363(14) C32 H32 0.9300 C33 C34 1.388(13) C33 H33 0.9300 S1A O1A 1.459(11) S1A O2A 1.460(10) S1A N5A 1.617(11) S1A C34A 1.752(11) O3A C28A 1.234(13) N5A C28A 1.342(13) C28A C29A 1.512(13) C29A C30A 1.383(13) C29A C34A 1.395(13) C30A C31A 1.378(14) C30A H30A 0.9300 C31A C32A 1.380(15) C31A H31A 0.9300 C32A C33A 1.371(14) C32A H32A 0.9300 C33A C34A 1.395(13) C33A H33A 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4 N5 0.79(7) 2.22(8) 2.99(2) 163(8) . N4 H4 N5A 0.79(7) 2.25(8) 3.04(2) 174(8) . C24 H24 O1 0.93 2.48 3.40(2) 167.9 1_455 C26 H26C O2 0.96 2.55 3.49(2) 166.1 2_665 C26 H26C O2A 0.96 2.45 3.370(18) 160.9 2_665 N3 H3 N5 1.05(7) 1.78(7) 2.84(2) 178(5) . N3 H3 N5A 1.05(7) 1.88(7) 2.92(2) 165(5) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C12 C1 C2 C3 0.9(9) C1 C2 C3 C4 0.4(9) C2 C3 C4 C5 -1.2(9) C6 N2 C5 C4 178.4(5) C6 N2 C5 C12 -1.8(8) C3 C4 C5 N2 -179.4(5) C3 C4 C5 C12 0.8(8) C5 N2 C6 C7 179.3(5) C5 N2 C6 C11 1.4(8) N2 C6 C7 C8 -177.8(5) C11 C6 C7 C8 0.2(8) C6 C7 C8 N3 -178.5(5) C6 C7 C8 C9 1.8(8) C25 N4 C9 C10 0.0(10) C25 N4 C9 C8 178.9(6) C7 C8 C9 N4 178.2(6) N3 C8 C9 N4 -1.5(8) C7 C8 C9 C10 -2.8(8) N3 C8 C9 C10 177.4(5) N4 C9 C10 C11 -179.2(6) C8 C9 C10 C11 1.9(8) C9 C10 C11 N1 177.6(5) C9 C10 C11 C6 0.1(9) C12 N1 C11 C10 -176.7(5) C13 N1 C11 C10 -1.8(8) C12 N1 C11 C6 0.9(7) C13 N1 C11 C6 175.8(5) N2 C6 C11 C10 176.7(5) C7 C6 C11 C10 -1.2(8) N2 C6 C11 N1 -1.0(8) C7 C6 C11 N1 -178.9(5) C11 N1 C12 C5 -1.3(8) C13 N1 C12 C5 -176.2(5) C11 N1 C12 C1 179.8(5) C13 N1 C12 C1 4.9(8) N2 C5 C12 N1 1.7(8) C4 C5 C12 N1 -178.5(5) N2 C5 C12 C1 -179.3(5) C4 C5 C12 C1 0.5(8) C2 C1 C12 N1 177.6(6) C2 C1 C12 C5 -1.3(8) C12 N1 C13 C14 89.7(7) C11 N1 C13 C14 -85.3(7) C12 N1 C13 C18 -87.0(7) C11 N1 C13 C18 98.0(6) C18 C13 C14 C15 3.2(10) N1 C13 C14 C15 -173.5(6) C13 C14 C15 C16 1.2(10) C14 C15 C16 C17 -5.1(11) C14 C15 C16 Cl1 174.9(5) C15 C16 C17 C18 4.6(11) Cl1 C16 C17 C18 -175.3(5) C16 C17 C18 C13 -0.3(10) C14 C13 C18 C17 -3.7(10) N1 C13 C18 C17 173.0(6) C24 C19 C20 C21 -1.2(10) N3 C19 C20 C21 -177.5(6) C19 C20 C21 C22 -0.4(11) C20 C21 C22 C23 0.5(12) C20 C21 C22 Cl2 -179.8(6) C21 C22 C23 C24 0.9(11) Cl2 C22 C23 C24 -178.8(5) C22 C23 C24 C19 -2.5(10) C20 C19 C24 C23 2.6(10) N3 C19 C24 C23 178.8(6) C9 N4 C25 C26 -158.4(6) C9 N4 C25 C27 78.1(8) C7 C8 N3 C19 9.9(9) C9 C8 N3 C19 -170.4(5) C24 C19 N3 C8 46.8(9) C20 C19 N3 C8 -137.0(6) O2 S1 N5 C28 115(2) O1 S1 N5 C28 -113(3) C34 S1 N5 C28 1(3) S1 N5 C28 O3 -179(3) S1 N5 C28 C29 2(4) O3 C28 C29 C30 -1(5) N5 C28 C29 C30 177(4) O3 C28 C29 C34 176(4) N5 C28 C29 C34 -5(4) C34 C29 C30 C31 0(4) C28 C29 C30 C31 177(3) C29 C30 C31 C32 -2(4) C30 C31 C32 C33 2(4) C31 C32 C33 C34 -1(4) C30 C29 C34 C33 1(4) C28 C29 C34 C33 -177(3) C30 C29 C34 S1 -177(3) C28 C29 C34 S1 6(3) C32 C33 C34 C29 0(4) C32 C33 C34 S1 177(2) O2 S1 C34 C29 -119(2) O1 S1 C34 C29 111(2) N5 S1 C34 C29 -4(2) O2 S1 C34 C33 64(3) O1 S1 C34 C33 -66(3) N5 S1 C34 C33 179(3) O1A S1A N5A C28A -116(2) O2A S1A N5A C28A 116(2) C34A S1A N5A C28A 0(2) S1A N5A C28A O3A -178(3) S1A N5A C28A C29A -2(3) O3A C28A C29A C30A -5(5) N5A C28A C29A C30A 178(4) O3A C28A C29A C34A 179(3) N5A C28A C29A C34A 2(4) C34A C29A C30A C31A -4(4) C28A C29A C30A C31A -179(3) C29A C30A C31A C32A 3(4) C30A C31A C32A C33A 1(4) C31A C32A C33A C34A -4(4) C30A C29A C34A C33A 1(4) C28A C29A C34A C33A 177(3) C30A C29A C34A S1A -178(3) C28A C29A C34A S1A -2(3) C32A C33A C34A C29A 3(4) C32A C33A C34A S1A -178(2) O1A S1A C34A C29A 116(2) O2A S1A C34A C29A -115(2) N5A S1A C34A C29A 1(2) O1A S1A C34A C33A -62(3) O2A S1A C34A C33A 67(3) N5A S1A C34A C33A -178(3) _cod_database_fobs_code 2108444