#------------------------------------------------------------------------------ #$Date: 2024-10-31 03:40:25 +0200 (Thu, 31 Oct 2024) $ #$Revision: 295685 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160195.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_7160195 loop_ _publ_author_name 'Keerthana, Pari' 'Suresh, Sundararajan' 'Nawaz Khan, Fazlur-Rahman' _publ_section_title ; Facile Synthesis of Functionalized Quinolinones in Greener Reaction Medium and Their Photophysical Properties ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D4OB01390E _journal_year 2024 _chemical_formula_moiety 'C39 H23 Cl4 N O3, 1.25[H2O]' _chemical_formula_sum 'C39 H25.5 Cl4 N O4.25' _chemical_formula_weight 717.90 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-10-03 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-10-04 deposited with the CCDC. 2024-10-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.297(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 31.3651(17) _cell_length_b 11.6284(6) _cell_length_c 20.2570(11) _cell_measurement_reflns_used 9369 _cell_measurement_temperature 302(2) _cell_measurement_theta_max 23.61 _cell_measurement_theta_min 2.17 _cell_volume 7328.4(7) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 302.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0547 _diffrn_reflns_av_unetI/netI 0.0393 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 71644 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.305 _diffrn_reflns_theta_min 2.027 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.364 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6455 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0958 before and 0.0614 after correction. The Ratio of minimum to maximum transmission is 0.8656. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.301 _exptl_crystal_description block _exptl_crystal_F_000 2948 _exptl_crystal_size_max 0.241 _exptl_crystal_size_mid 0.179 _exptl_crystal_size_min 0.149 _refine_diff_density_max 0.302 _refine_diff_density_min -0.407 _refine_diff_density_rms 0.038 _refine_ls_extinction_coef 0.0015(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 448 _refine_ls_number_reflns 9085 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.1141 _refine_ls_R_factor_gt 0.0541 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+7.2345P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1272 _refine_ls_wR_factor_ref 0.1662 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4761 _reflns_number_total 9085 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob01390e2.cif _cod_data_source_block acpb_290324_0m_a _cod_original_formula_sum 'C39 H25.50 Cl4 N O4.25' _cod_database_code 7160195 _shelx_shelxl_version_number 2019/3 _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 0.948 _shelx_estimated_absorpt_t_min 0.917 _olex2_refinement_description ; 1.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL ACPB_290324_0M_A OLEX2: imported from CIF acpb_290324_0m_a.res created by SHELXL-2019/3 at 20:51:40 on 03-Oct-2024 CELL 0.71073 31.3651 11.6284 20.257 90 97.297 90 ZERR 8 0.0017 0.0006 0.0011 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl N O UNIT 312 204 32 8 34 L.S. 10 PLAN 8 SIZE 0.149 0.179 0.241 TEMP 28.85 CONF MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.056700 7.234500 EXTI 0.001451 FVAR 0.26431 CL1 3 0.269030 0.525309 0.424511 11.00000 0.14364 0.09559 = 0.13660 -0.02678 0.04227 -0.04161 CL2 3 0.079281 0.825272 0.140720 11.00000 0.06815 0.13729 = 0.14257 -0.03139 -0.00800 0.03003 CL3 3 0.465211 0.377095 0.165253 11.00000 0.08202 0.11768 = 0.11410 -0.05048 0.00299 0.03609 CL4 3 0.315331 0.732846 -0.002768 11.00000 0.12969 0.17860 = 0.06227 -0.00097 0.01744 0.00679 O1 5 0.406541 0.917918 0.398349 11.00000 0.10349 0.06547 = 0.08325 -0.01804 0.02199 -0.01953 O2 5 0.311672 0.837957 0.303062 11.00000 0.07713 0.06752 = 0.06138 -0.00556 0.01233 0.02212 O3 5 0.267013 0.578876 0.249764 11.00000 0.07780 0.06543 = 0.09590 0.03023 0.00589 0.00776 N1 4 0.336381 0.710754 0.233172 11.00000 0.05436 0.05249 = 0.04236 0.00161 0.00620 0.00929 C1 1 0.310237 0.681864 0.507029 11.00000 0.08192 0.07012 = 0.05699 0.00811 0.02398 0.02012 C2 1 0.279956 0.595457 0.500009 11.00000 0.08960 0.06898 = 0.09262 0.01391 0.03491 0.01261 C3 1 0.256868 0.565401 0.551483 11.00000 0.11336 0.09296 = 0.13826 0.03678 0.06723 0.02057 AFIX 43 H3 2 0.236658 0.506554 0.545728 11.00000 0.15848 AFIX 0 C4 1 0.263972 0.622331 0.610118 11.00000 0.14119 0.12141 = 0.11868 0.04860 0.08097 0.06007 AFIX 43 H4 2 0.248708 0.602033 0.644832 11.00000 0.16085 AFIX 0 C5 1 0.293033 0.708319 0.618586 11.00000 0.17532 0.12956 = 0.06979 0.01788 0.05888 0.04964 AFIX 43 H5 2 0.297305 0.747742 0.658829 11.00000 0.13570 AFIX 0 C6 1 0.316302 0.737969 0.568297 11.00000 0.12711 0.10414 = 0.05803 0.00101 0.03598 0.01649 AFIX 43 H6 2 0.336525 0.796648 0.575187 11.00000 0.10470 AFIX 0 C7 1 0.334998 0.713266 0.453192 11.00000 0.07977 0.06174 = 0.04714 -0.00606 0.01364 0.00471 AFIX 43 H7 2 0.332727 0.664619 0.416472 11.00000 0.07251 AFIX 0 C8 1 0.360172 0.803546 0.451571 11.00000 0.09482 0.06664 = 0.05137 -0.01644 0.01739 -0.00378 AFIX 43 H8 2 0.362849 0.852561 0.488140 11.00000 0.09425 AFIX 0 C9 1 0.384147 0.832405 0.396782 11.00000 0.07344 0.05288 = 0.05400 -0.00685 0.00953 -0.00040 C10 1 0.379889 0.756004 0.336168 11.00000 0.06312 0.04874 = 0.04264 -0.00118 0.01020 -0.00265 C11 1 0.340427 0.771313 0.292034 11.00000 0.06460 0.04882 = 0.04301 0.00146 0.01155 0.00554 C12 1 0.367027 0.632596 0.216424 11.00000 0.04988 0.04966 = 0.04623 0.00021 0.00888 0.00153 C13 1 0.405451 0.619911 0.259447 11.00000 0.04946 0.04952 = 0.04511 -0.00036 0.00924 -0.00038 C14 1 0.411907 0.686241 0.320569 11.00000 0.05240 0.05037 = 0.04375 0.00238 0.00679 -0.00360 C15 1 0.296045 0.726423 0.191401 11.00000 0.05614 0.05609 = 0.04581 0.00244 0.00587 0.01162 C16 1 0.259501 0.663950 0.215478 11.00000 0.06354 0.04963 = 0.05216 0.00151 0.00564 0.00678 C17 1 0.214980 0.705903 0.196314 11.00000 0.05794 0.04985 = 0.04632 -0.00001 0.01032 0.00253 C18 1 0.205540 0.822393 0.194534 11.00000 0.06165 0.04915 = 0.05641 -0.00510 0.00805 0.00104 AFIX 43 H18 2 0.227503 0.876017 0.203585 11.00000 0.05724 AFIX 0 C19 1 0.163562 0.858852 0.179338 11.00000 0.07170 0.05901 = 0.07063 -0.00856 0.01005 0.01293 AFIX 43 H19 2 0.157020 0.936869 0.179096 11.00000 0.08684 AFIX 0 C20 1 0.131705 0.779321 0.164653 11.00000 0.06114 0.07992 = 0.06803 -0.01270 0.00757 0.01180 C21 1 0.140190 0.663350 0.167047 11.00000 0.06181 0.07364 = 0.07915 -0.01516 0.01195 -0.01023 AFIX 43 H21 2 0.118075 0.610265 0.157643 11.00000 0.07212 AFIX 0 C22 1 0.182007 0.626978 0.183611 11.00000 0.06960 0.04867 = 0.07227 -0.00256 0.01445 -0.00039 AFIX 43 H22 2 0.188084 0.548712 0.186261 11.00000 0.07866 AFIX 0 C23 1 0.359974 0.567921 0.158234 11.00000 0.05581 0.07101 = 0.05576 -0.01309 -0.00208 0.00623 AFIX 43 H23 2 0.334586 0.577119 0.129588 11.00000 0.06430 AFIX 0 C24 1 0.390139 0.491074 0.143019 11.00000 0.06494 0.07765 = 0.06552 -0.02851 0.00353 0.00597 AFIX 43 H24 2 0.385316 0.448375 0.103965 11.00000 0.08625 AFIX 0 C25 1 0.427726 0.476647 0.185420 11.00000 0.05701 0.06833 = 0.06917 -0.01899 0.00736 0.00825 C26 1 0.435580 0.539117 0.242868 11.00000 0.05044 0.06278 = 0.05971 -0.00541 0.00401 0.00319 AFIX 43 H26 2 0.461026 0.527998 0.271104 11.00000 0.07056 AFIX 0 C27 1 0.453439 0.680209 0.365436 11.00000 0.05989 0.06041 = 0.05268 -0.00806 0.00541 -0.00027 C28 1 0.455401 0.638674 0.429282 11.00000 0.08253 0.09647 = 0.06599 0.01312 -0.00269 -0.00590 AFIX 43 H28 2 0.430868 0.608975 0.444393 11.00000 0.07285 AFIX 0 C29 1 0.494257 0.641088 0.471463 11.00000 0.11659 0.12402 = 0.07371 0.01253 -0.02627 -0.00001 AFIX 43 H29 2 0.495408 0.614423 0.514936 11.00000 0.12162 AFIX 0 C30 1 0.530408 0.682311 0.449151 11.00000 0.08949 0.14481 = 0.09833 -0.02242 -0.02194 0.00202 AFIX 43 H30 2 0.556248 0.682998 0.477312 11.00000 0.16815 AFIX 0 C31 1 0.528967 0.722154 0.386452 11.00000 0.06967 0.14957 = 0.09740 -0.03599 0.00588 -0.02121 AFIX 43 H31 2 0.553802 0.749617 0.371224 11.00000 0.13751 AFIX 0 C32 1 0.490381 0.722088 0.344741 11.00000 0.06808 0.11555 = 0.06464 -0.01469 0.00530 -0.01578 AFIX 43 H32 2 0.489522 0.751061 0.301801 11.00000 0.09709 AFIX 0 C33 1 0.293985 0.785984 0.135422 11.00000 0.06002 0.07197 = 0.05333 0.00689 0.00492 0.01263 AFIX 43 H33 2 0.267714 0.788357 0.108392 11.00000 0.07294 AFIX 0 C34 1 0.330371 0.849026 0.112692 11.00000 0.06250 0.08311 = 0.06242 0.02650 0.01005 0.01734 C35 1 0.342279 0.833205 0.049798 11.00000 0.07602 0.11861 = 0.07210 0.04206 0.01976 0.02499 C36 1 0.375609 0.892453 0.028650 11.00000 0.08661 0.15164 = 0.10323 0.06096 0.03130 0.02176 AFIX 43 H36 2 0.382965 0.880231 -0.013844 11.00000 0.13786 AFIX 0 C37 1 0.397756 0.968682 0.069704 11.00000 0.08891 0.14660 = 0.14208 0.08485 0.03222 0.00630 AFIX 43 H37 2 0.420777 1.007875 0.055482 11.00000 0.12284 AFIX 0 C38 1 0.386822 0.989818 0.132945 11.00000 0.10336 0.09957 = 0.13653 0.04544 -0.00116 -0.01937 AFIX 43 H38 2 0.402194 1.043386 0.160559 11.00000 0.14371 AFIX 0 C39 1 0.352708 0.930297 0.154704 11.00000 0.08695 0.08464 = 0.09214 0.03178 0.00793 -0.00407 AFIX 43 H39 2 0.344855 0.944411 0.196710 11.00000 0.06128 AFIX 0 HKLF 4 REM ACPB_290324_0M_A OLEX2: imported from CIF REM wR2 = 0.1662, GooF = S = 1.013, Restrained GooF = 1.013 for all data REM R1 = 0.0541 for 4761 Fo > 4sig(Fo) and 0.1141 for all 9085 data REM 448 parameters refined using 0 restraints END WGHT 0.0558 7.3212 REM Highest difference peak 0.302, deepest hole -0.407, 1-sigma level 0.038 Q1 1 0.3014 0.4848 0.4393 11.00000 0.05 0.30 Q2 1 0.2587 0.5604 0.3792 11.00000 0.05 0.29 Q3 1 0.0824 0.8014 0.1893 11.00000 0.05 0.28 Q4 1 0.2607 0.5780 0.4590 11.00000 0.05 0.23 Q5 1 0.4375 0.3261 0.1783 11.00000 0.05 0.21 Q6 1 0.2574 0.5288 0.4370 11.00000 0.05 0.18 Q7 1 0.0814 0.7576 0.1160 11.00000 0.05 0.17 Q8 1 0.3446 0.7576 0.0228 11.00000 0.05 0.15 ; _shelx_res_checksum 4187 _shelx_fab_file ; -41 1 1 0.4864 -0.0213 -41 1 2 -1.7107 0.0176 -41 1 3 -0.3622 -0.0089 -41 1 4 -0.4334 0.0201 -41 1 5 0.1846 0.0301 -41 1 6 -1.1678 -0.0245 -41 1 7 -0.0283 -0.0040 -41 1 8 -0.3590 -0.0032 -41 3 2 -1.2269 0.0287 -41 3 3 -2.8763 -0.0023 -41 3 4 -0.3382 0.0181 -40 0 2 3.0213 -0.0122 -40 0 4 -0.2491 0.0110 -40 0 6 1.4011 -0.0041 -40 0 8 0.0844 -0.0100 -40 0 10 1.0425 0.0202 -40 2 1 -1.1280 0.0095 -40 2 2 1.1510 -0.0458 -40 2 3 1.8361 -0.0047 -40 2 4 0.6024 -0.0042 -40 2 5 -0.1935 -0.0135 -40 2 6 1.0625 0.0285 -40 2 7 0.2397 0.0027 -40 2 8 0.4789 -0.0113 -40 2 9 0.0734 0.0085 -40 2 10 -0.1754 -0.0211 -40 4 1 -0.2011 -0.0203 -40 4 2 1.2270 -0.0159 -40 4 3 2.0098 0.0089 -40 4 4 0.1264 -0.0226 -40 4 5 0.7404 0.0110 -40 4 6 -0.6662 0.0050 -40 4 7 1.0685 -0.0186 -39 1 1 0.0530 -0.0112 -39 1 2 -2.3514 0.0301 -39 1 3 -0.1834 0.0333 -39 1 4 0.0169 -0.0206 -39 1 5 0.6344 0.0177 -39 1 6 -1.5845 0.0066 -39 1 7 -0.4609 -0.0238 -39 1 8 -0.0507 0.0098 -39 1 9 -0.5312 -0.0009 -39 1 10 -0.7043 -0.0020 -39 1 11 0.5388 0.0343 -39 1 12 1.1065 0.0015 -39 3 1 1.0247 0.0081 -39 3 2 -1.3621 0.0529 -39 3 3 -2.4234 -0.0203 -39 3 4 -0.1604 -0.0001 -39 3 5 -0.7658 0.0086 -39 3 6 -0.3333 -0.0275 -39 3 7 -0.6086 0.0180 -39 3 8 -0.0342 0.0232 -39 3 9 0.4123 -0.0048 -39 3 10 -0.3894 0.0218 -39 3 11 -0.5902 0.0061 -39 5 1 0.9543 0.0224 -39 5 2 -1.3585 -0.0032 -39 5 3 -1.3778 0.0022 -39 5 4 -0.3098 0.0190 -39 5 5 -0.5338 -0.0174 -39 5 6 0.1178 -0.0058 -39 5 7 -0.5267 0.0109 -38 0 2 3.0563 0.0228 -38 0 4 0.2508 -0.0024 -38 0 6 0.9783 -0.0342 -38 0 8 -0.4103 0.0119 -38 0 10 1.6824 -0.0031 -38 0 12 -1.1541 -0.0237 -38 0 14 -1.0648 0.0057 -38 2 1 -0.5969 -0.0072 -38 2 2 1.3051 -0.0585 -38 2 3 0.8597 -0.0108 -38 2 4 -0.3046 0.0415 -38 2 5 -0.0483 -0.0209 -38 2 6 1.7538 0.0037 -38 2 7 0.8613 0.0125 -38 2 8 0.0073 -0.0327 -38 2 9 0.0291 -0.0049 -38 2 10 0.0039 0.0060 -38 2 11 0.1222 -0.0277 -38 2 12 -1.1586 0.0110 -38 2 13 0.5647 0.0165 -38 4 1 -1.0264 -0.0106 -38 4 2 1.8451 -0.0249 -38 4 3 2.2199 0.0300 -38 4 4 -0.1543 -0.0188 -38 4 5 1.1745 -0.0053 -38 4 6 0.1915 0.0229 -38 4 7 0.2293 -0.0253 -38 4 8 -0.4753 -0.0185 -38 4 9 0.8412 0.0067 -38 4 10 1.7346 -0.0195 -38 4 11 0.7704 0.0067 -38 6 1 -1.2184 -0.0232 -38 6 2 1.4193 0.0088 -38 6 3 1.2215 -0.0061 -38 6 4 1.0201 0.0096 -38 6 5 -0.2733 0.0233 -38 6 6 -0.3937 -0.0060 -38 6 7 0.4343 -0.0116 -37 1 1 -0.0341 0.0056 -37 1 2 -2.0608 0.0051 -37 1 3 -0.2587 0.0710 -37 1 4 -0.0646 -0.0330 -37 1 5 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10 0.5855 -0.0266 2 2 11 -0.4706 -0.0630 2 2 12 -0.3548 0.0222 2 2 13 0.8400 0.0092 2 2 14 0.3600 0.0057 2 2 15 0.1123 0.0299 2 2 16 -0.9555 -0.0126 2 2 17 -0.9334 -0.0304 2 2 18 0.4226 -0.0002 2 2 19 -0.1677 -0.0018 2 2 20 -0.2553 0.0109 2 2 21 -0.4525 0.0206 2 2 22 0.5294 -0.0068 2 2 23 1.6700 -0.0081 2 2 24 0.5353 -0.0044 2 2 25 -1.0413 -0.0050 2 2 26 0.7218 0.0019 2 4 0 -1.1448 -0.0946 2 4 1 -19.6998 -0.0956 2 4 2 -11.5711 -0.0148 2 4 3 2.2066 0.0138 2 4 4 9.4642 0.0281 2 4 5 -0.4989 0.0835 2 4 6 2.5840 0.0103 2 4 7 -0.5436 -0.0565 2 4 8 1.6282 -0.0072 2 4 9 0.6491 -0.0284 2 4 10 -0.5375 -0.0011 2 4 11 -1.6011 0.0576 2 4 12 -0.7663 0.0024 2 4 13 0.2330 -0.0141 2 4 14 -1.2813 0.0070 2 4 15 -0.8879 -0.0157 2 4 16 -0.0419 -0.0091 2 4 17 -0.6465 0.0193 2 4 18 -0.7356 0.0027 2 4 19 -0.8154 -0.0070 2 4 20 1.0261 0.0047 2 4 21 -1.4079 -0.0030 2 4 22 0.3436 -0.0016 2 4 23 1.6362 0.0047 2 4 24 1.1299 0.0016 2 4 25 -1.7497 -0.0023 2 6 0 -2.9987 0.0335 2 6 1 -2.0939 0.0148 2 6 2 -2.5275 -0.0311 2 6 3 6.4473 0.0414 2 6 4 4.1418 -0.0137 2 6 5 1.6256 -0.0422 2 6 6 -0.9699 0.0127 2 6 7 -2.7456 0.0253 2 6 8 -0.1018 0.0037 2 6 9 -0.0419 0.0122 2 6 10 -0.5387 -0.0168 2 6 11 -1.5642 -0.0344 2 6 12 -0.1254 -0.0003 2 6 13 0.1244 0.0227 2 6 14 0.2149 0.0070 2 6 15 -0.4715 0.0072 2 6 16 0.3965 -0.0044 2 6 17 -0.1251 -0.0125 2 6 18 -0.5284 -0.0016 2 6 19 -0.1420 0.0057 2 6 20 -0.1051 0.0049 2 6 21 0.5237 -0.0004 2 6 22 -0.5750 -0.0070 2 6 23 -1.5524 -0.0053 2 6 24 -0.9541 -0.0074 2 8 0 2.6139 -0.0203 2 8 1 0.3931 0.0058 2 8 2 0.1839 0.0014 2 8 3 2.8826 -0.0410 2 8 4 -0.4111 0.0028 2 8 5 -0.3629 0.0394 2 8 6 -3.1938 0.0009 2 8 7 -1.2262 -0.0215 2 8 8 0.3165 -0.0053 2 8 9 1.9706 -0.0233 2 8 10 0.6580 0.0061 2 8 11 0.6392 0.0178 2 8 12 -0.5162 0.0039 2 8 13 1.4762 -0.0102 2 8 14 -0.1208 -0.0018 2 8 15 0.4573 -0.0047 2 8 16 -1.2623 -0.0012 2 8 17 -1.3885 -0.0008 2 8 18 1.2658 -0.0064 2 8 19 0.2597 -0.0097 2 8 20 -1.8760 -0.0004 2 8 21 -0.9093 0.0045 2 8 22 0.8528 0.0232 2 10 0 -0.2012 0.0028 2 10 1 0.3921 0.0101 2 10 2 0.8151 -0.0023 2 10 3 -1.1808 0.0232 2 10 4 -1.1804 -0.0037 2 10 5 0.2857 -0.0410 2 10 6 -0.4376 -0.0054 2 10 7 0.7079 0.0288 2 10 8 0.2434 0.0057 2 10 9 0.7839 0.0133 2 10 10 -0.6420 0.0051 2 10 11 -0.2866 -0.0211 2 10 12 -0.5940 -0.0113 2 10 13 0.4863 0.0086 2 10 14 -1.4601 -0.0020 2 10 15 -0.8923 0.0082 2 10 16 -2.3111 0.0089 2 10 17 0.4857 0.0054 2 10 18 -1.4269 0.0000 2 10 19 -0.1213 0.0077 2 10 20 0.1442 -0.0118 2 12 0 -1.4381 0.0035 2 12 1 0.9188 -0.0210 2 12 2 0.3162 0.0016 2 12 3 0.5047 -0.0037 2 12 4 0.0594 -0.0011 2 12 5 -0.3671 0.0362 2 12 6 0.0415 0.0063 2 12 7 1.0342 -0.0315 2 12 8 0.5273 -0.0058 2 12 9 -0.5429 -0.0063 2 12 10 -0.6999 -0.0107 2 12 11 0.0699 0.0209 2 12 12 0.2535 0.0179 2 12 13 1.1123 -0.0050 2 12 14 0.5229 0.0001 2 12 15 -0.3646 -0.0110 2 12 16 0.2766 -0.0257 2 14 0 1.5490 -0.0113 2 14 1 1.6112 0.0135 2 14 2 0.4454 -0.0002 2 14 3 -0.5448 0.0068 2 14 4 0.1852 0.0095 2 14 5 0.8008 -0.0175 2 14 6 0.9305 -0.0092 2 14 7 0.5011 0.0190 2 14 8 0.3814 0.0003 2 14 9 0.2934 0.0023 2 14 10 -0.1795 0.0184 2 14 11 0.2379 -0.0070 3 1 0 -73.5567 -0.0467 3 1 1 21.1161 -0.2544 3 1 2 26.6048 -0.1129 3 1 3 4.9104 -0.0063 3 1 4 -14.3265 -0.0890 3 1 5 4.6623 0.2874 3 1 6 10.1515 0.1318 3 1 7 -2.8253 -0.1358 3 1 8 -3.6268 0.0054 3 1 9 -1.6098 -0.0851 3 1 10 -1.0643 -0.0902 3 1 11 -0.1142 0.1683 3 1 12 0.0961 0.0652 3 1 13 -0.3582 -0.0545 3 1 14 0.2329 -0.0088 3 1 15 -1.1399 -0.0518 3 1 16 0.2907 -0.0347 3 1 17 0.9542 0.0696 3 1 18 0.3701 0.0295 3 1 19 -0.4783 -0.0110 3 1 20 0.1877 -0.0061 3 1 21 0.3888 -0.0238 3 1 22 -0.0208 -0.0067 3 1 23 -1.0051 0.0176 3 1 24 -0.1524 0.0038 3 1 25 0.1444 0.0023 3 1 26 -0.8471 -0.0021 3 3 0 -15.4526 0.0294 3 3 1 28.4722 0.0860 3 3 2 17.2666 0.0318 3 3 3 1.8378 0.0945 3 3 4 -11.5117 0.0344 3 3 5 3.9169 -0.0808 3 3 6 -0.8452 -0.0815 3 3 7 -1.7850 0.0218 3 3 8 -2.6086 0.0164 3 3 9 -1.3241 0.0431 3 3 10 0.3629 0.0511 3 3 11 1.0972 -0.0479 3 3 12 0.4496 -0.0415 3 3 13 -0.8425 0.0096 3 3 14 0.4042 0.0010 3 3 15 0.9050 0.0132 3 3 16 0.7200 0.0244 3 3 17 1.0175 -0.0123 3 3 18 0.0535 -0.0158 3 3 19 0.7764 0.0030 3 3 20 -1.0641 -0.0058 3 3 21 1.3702 -0.0014 3 3 22 -0.4770 0.0157 3 3 23 -2.2222 0.0015 3 3 24 -1.1263 -0.0007 3 3 25 1.4262 0.0039 3 5 0 5.8075 0.0379 3 5 1 9.3073 0.0196 3 5 2 6.1836 0.0355 3 5 3 -5.8429 -0.0880 3 5 4 -7.0116 -0.0639 3 5 5 -1.0899 0.0267 3 5 6 -0.8528 0.0278 3 5 7 1.1342 0.0150 3 5 8 -1.1131 0.0145 3 5 9 0.0517 -0.0151 3 5 10 0.7546 -0.0212 3 5 11 2.0687 0.0102 3 5 12 0.4802 0.0133 3 5 13 -0.0355 -0.0160 3 5 14 0.7586 -0.0071 3 5 15 0.7715 0.0039 3 5 16 -0.1521 0.0011 3 5 17 -0.3196 0.0054 3 5 18 0.9802 0.0009 3 5 19 0.3891 -0.0074 3 5 20 -0.1855 -0.0090 3 5 21 0.4195 0.0017 3 5 22 -0.1561 0.0032 3 5 23 0.0185 -0.0001 3 5 24 0.3059 -0.0024 3 5 25 1.1450 -0.0010 3 7 0 -0.9195 -0.0305 3 7 1 -0.4679 -0.0128 3 7 2 0.6064 -0.0049 3 7 3 -5.1898 0.0360 3 7 4 -1.9143 0.0475 3 7 5 -0.3998 -0.0223 3 7 6 2.8351 -0.0392 3 7 7 2.6074 0.0045 3 7 8 0.1304 -0.0079 3 7 9 -0.9271 0.0084 3 7 10 0.1857 0.0314 3 7 11 0.3434 0.0007 3 7 12 -0.3018 -0.0101 3 7 13 -1.2712 0.0012 3 7 14 -0.1364 -0.0086 3 7 15 0.0247 -0.0106 3 7 16 -0.4716 0.0071 3 7 17 1.0328 0.0073 3 7 18 -0.3964 0.0076 3 7 19 -0.1071 0.0099 3 7 20 1.0071 -0.0014 3 7 21 0.6924 -0.0004 3 7 22 0.1030 -0.0007 3 7 23 2.3214 -0.0004 3 9 0 -1.7415 0.0345 3 9 1 -0.3324 -0.0128 3 9 2 -1.0294 0.0054 3 9 3 -0.3472 -0.0016 3 9 4 1.3404 -0.0290 3 9 5 0.2332 0.0166 3 9 6 1.8281 0.0302 3 9 7 0.3504 -0.0132 3 9 8 -0.6665 0.0008 3 9 9 -2.2332 0.0117 3 9 10 -0.6142 -0.0266 3 9 11 -0.3134 -0.0057 3 9 12 1.3665 0.0114 3 9 13 -0.6922 0.0011 3 9 14 0.8666 0.0127 3 9 15 -0.0524 0.0137 3 9 16 3.1027 -0.0084 3 9 17 0.4876 -0.0096 3 9 18 -0.1171 -0.0012 3 9 19 0.7055 -0.0034 3 9 20 1.4598 0.0008 3 9 21 -0.4527 -0.0071 3 11 0 0.7549 -0.0225 3 11 1 -0.4615 0.0085 3 11 2 0.2913 -0.0019 3 11 3 0.3311 -0.0165 3 11 4 0.3483 0.0171 3 11 5 0.1280 0.0017 3 11 6 0.0814 -0.0205 3 11 7 -1.2893 0.0109 3 11 8 -0.1589 -0.0006 3 11 9 0.6961 -0.0150 3 11 10 1.0044 0.0190 3 11 11 0.1424 0.0159 3 11 12 0.3955 -0.0095 3 11 13 -0.4511 -0.0094 3 11 14 0.8494 -0.0050 3 11 15 0.9771 -0.0111 3 11 16 0.3016 0.0088 3 11 17 -0.8254 0.0109 3 11 18 2.0246 0.0057 3 13 0 0.6540 0.0222 3 13 1 -1.5517 0.0013 3 13 2 -1.0046 -0.0010 3 13 3 0.1136 0.0090 3 13 4 0.2174 -0.0150 3 13 5 -1.0548 -0.0180 3 13 6 -0.3083 0.0171 3 13 7 -0.1697 0.0074 3 13 8 -0.2695 0.0051 3 13 9 -0.3172 0.0152 3 13 10 0.3811 -0.0177 3 13 11 0.1180 -0.0312 3 13 12 -0.6951 0.0044 3 13 13 -1.9185 0.0169 3 13 14 -0.9906 0.0071 3 15 0 -2.7873 -0.0186 3 15 1 -0.7801 -0.0044 3 15 2 0.2238 0.0017 3 15 3 1.0385 -0.0134 3 15 4 -0.7814 0.0135 3 15 5 -0.6262 0.0183 3 15 6 -0.7831 -0.0135 4 0 0 81.5892 -0.1139 4 0 2 -26.4111 0.0807 4 0 4 14.6528 0.2882 4 0 6 -13.6634 -0.2791 4 0 8 3.7165 -0.0523 4 0 10 0.7523 0.2312 4 0 12 0.2112 -0.1266 4 0 14 -1.3455 -0.0263 4 0 16 0.4364 0.1084 4 0 18 -1.0166 -0.0520 4 0 20 -0.1329 -0.0038 4 0 22 -0.2751 0.0229 4 0 24 -0.4923 -0.0048 4 0 26 1.2621 -0.0066 4 2 0 40.7288 0.0444 4 2 1 -29.3403 0.0537 4 2 2 -21.5382 0.0698 4 2 3 -5.1829 -0.0988 4 2 4 13.1426 -0.1079 4 2 5 -6.1812 -0.0475 4 2 6 -3.9723 0.0580 4 2 7 3.1996 0.0448 4 2 8 3.6271 -0.0129 4 2 9 1.8783 0.0115 4 2 10 0.3549 -0.0441 4 2 11 -0.3559 -0.0374 4 2 12 -0.3172 0.0343 4 2 13 0.7198 0.0150 4 2 14 0.3300 -0.0043 4 2 15 0.3651 0.0092 4 2 16 -0.9257 -0.0213 4 2 17 -1.1842 -0.0205 4 2 18 0.1395 0.0132 4 2 19 -0.4950 0.0059 4 2 20 0.3696 0.0006 4 2 21 -0.9290 0.0147 4 2 22 0.0465 -0.0099 4 2 23 2.0716 -0.0080 4 2 24 0.9045 0.0019 4 2 25 -0.7418 -0.0055 4 2 26 0.3946 0.0012 4 4 0 -2.3062 -0.1151 4 4 1 -18.1014 -0.0674 4 4 2 -11.2370 -0.0428 4 4 3 2.7455 -0.0043 4 4 4 8.4376 0.1107 4 4 5 -0.7167 0.0532 4 4 6 1.3339 -0.0045 4 4 7 0.7003 -0.0164 4 4 8 2.0279 -0.0321 4 4 9 0.2510 -0.0553 4 4 10 -0.9531 0.0103 4 4 11 -1.4709 0.0398 4 4 12 -0.3570 0.0086 4 4 13 0.3559 0.0095 4 4 14 -0.9886 -0.0011 4 4 15 -0.8744 -0.0257 4 4 16 -0.5570 -0.0050 4 4 17 -0.3278 0.0087 4 4 18 -0.4846 0.0068 4 4 19 -0.0629 0.0063 4 4 20 0.8889 0.0056 4 4 21 -1.4292 -0.0140 4 4 22 0.7470 -0.0140 4 4 23 1.5229 0.0001 4 4 24 0.5766 0.0070 4 4 25 -1.3148 0.0025 4 6 0 -3.1409 0.0473 4 6 1 -2.6658 -0.0006 4 6 2 -1.9246 -0.0026 4 6 3 6.9161 0.0587 4 6 4 4.7047 -0.0327 4 6 5 0.7160 -0.0406 4 6 6 -1.0688 0.0129 4 6 7 -1.6737 -0.0161 4 6 8 0.4860 0.0029 4 6 9 0.1730 0.0542 4 6 10 -0.8671 -0.0161 4 6 11 -1.9994 -0.0304 4 6 12 0.0964 -0.0024 4 6 13 1.0018 0.0065 4 6 14 -0.1584 0.0087 4 6 15 -0.9630 0.0214 4 6 16 1.2014 -0.0048 4 6 17 0.3109 -0.0126 4 6 18 -0.9333 -0.0033 4 6 19 -0.4896 0.0020 4 6 20 -0.3344 0.0103 4 6 21 -0.4380 0.0087 4 6 22 -0.3951 -0.0043 4 6 23 -1.7825 -0.0021 4 6 24 -1.4974 -0.0067 4 8 0 2.6269 -0.0152 4 8 1 0.4927 0.0254 4 8 2 0.4388 0.0013 4 8 3 2.5812 -0.0601 4 8 4 -0.0804 0.0033 4 8 5 -0.3921 0.0363 4 8 6 -2.7672 0.0027 4 8 7 -2.0612 0.0055 4 8 8 0.1271 0.0049 4 8 9 1.8610 -0.0439 4 8 10 0.6351 -0.0017 4 8 11 1.0678 0.0278 4 8 12 -0.2266 0.0010 4 8 13 0.8731 -0.0070 4 8 14 -0.4649 0.0016 4 8 15 0.7042 -0.0132 4 8 16 -1.8196 -0.0018 4 8 17 -1.0862 0.0028 4 8 18 0.9089 -0.0064 4 8 19 -0.6722 -0.0125 4 8 20 -1.9951 -0.0022 4 8 21 -0.4632 -0.0016 4 8 22 0.8262 0.0164 4 10 0 0.6528 -0.0098 4 10 1 0.9254 -0.0036 4 10 2 0.0026 0.0006 4 10 3 -0.5895 0.0430 4 10 4 -0.7150 0.0097 4 10 5 -0.1873 -0.0438 4 10 6 -1.0837 -0.0056 4 10 7 0.6999 0.0079 4 10 8 0.7995 -0.0016 4 10 9 0.9996 0.0219 4 10 10 -0.2824 0.0116 4 10 11 -0.4609 -0.0234 4 10 12 -1.9733 -0.0071 4 10 13 0.0814 0.0096 4 10 14 -1.2280 -0.0148 4 10 15 -0.8174 -0.0001 4 10 16 -2.0437 0.0084 4 10 17 0.2843 0.0062 4 10 18 -1.7087 0.0048 4 10 19 -0.1067 0.0156 4 10 20 0.5360 -0.0021 4 12 0 -1.2210 0.0046 4 12 1 -0.2289 -0.0038 4 12 2 0.6472 0.0031 4 12 3 0.5196 -0.0154 4 12 4 -0.9020 -0.0062 4 12 5 0.5982 0.0341 4 12 6 0.7365 0.0005 4 12 7 0.7429 -0.0241 4 12 8 -0.3937 0.0014 4 12 9 -0.7650 -0.0100 4 12 10 -0.6271 -0.0141 4 12 11 0.0456 0.0217 4 12 12 0.4401 0.0105 4 12 13 1.0492 -0.0055 4 12 14 0.5295 0.0084 4 12 15 -0.4731 -0.0006 4 12 16 0.4738 -0.0209 4 14 0 1.4174 -0.0076 4 14 1 2.2268 0.0054 4 14 2 0.0343 -0.0060 4 14 3 -1.3367 0.0118 4 14 4 0.9785 0.0083 4 14 5 1.2931 -0.0178 4 14 6 -0.2256 -0.0025 4 14 7 -0.9452 0.0151 4 14 8 0.6094 -0.0055 4 14 9 0.6226 0.0030 4 14 10 -0.6888 0.0197 5 1 0 -63.9106 -0.0552 5 1 1 18.4603 -0.0107 5 1 2 22.8139 -0.0492 5 1 3 4.9276 -0.1278 5 1 4 -13.9145 -0.0145 5 1 5 5.1395 0.1671 5 1 6 10.2552 0.0474 5 1 7 -2.3844 -0.0392 5 1 8 -3.7720 0.0585 5 1 9 -1.2278 -0.0970 5 1 10 -0.6191 -0.0668 5 1 11 -0.3789 0.1016 5 1 12 0.0918 0.0023 5 1 13 -0.0699 -0.0124 5 1 14 0.6365 0.0354 5 1 15 -1.0214 -0.0490 5 1 16 0.1507 -0.0367 5 1 17 0.6249 0.0460 5 1 18 0.4717 0.0076 5 1 19 0.3230 -0.0074 5 1 20 -0.0457 0.0112 5 1 21 0.0692 -0.0183 5 1 22 0.6667 -0.0075 5 1 23 -0.7565 0.0135 5 1 24 -0.2257 -0.0041 5 1 25 -0.1657 0.0065 5 1 26 -0.6737 0.0068 5 3 0 -10.6862 0.1052 5 3 1 24.5036 0.0140 5 3 2 15.5353 -0.0506 5 3 3 1.5248 0.1651 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0.2599 0.0072 21 11 3 1.1061 0.0037 21 11 4 -0.9431 -0.0193 21 11 5 0.4015 0.0181 21 11 6 -0.2549 0.0119 21 11 7 -1.9938 -0.0041 21 11 8 -0.2388 0.0051 21 11 9 0.4494 0.0040 21 11 10 1.9803 -0.0080 21 11 11 -0.7359 -0.0065 21 13 0 0.7093 -0.0173 21 13 1 -0.2299 0.0028 21 13 2 0.6169 0.0010 21 13 3 -0.6621 -0.0092 21 13 4 -1.3477 0.0114 22 0 0 2.3040 0.1275 22 0 2 0.5666 0.0823 22 0 4 -0.5261 -0.1663 22 0 6 0.1252 0.0375 22 0 8 1.1510 0.1333 22 0 10 -0.3362 -0.0914 22 0 12 -0.4497 -0.0109 22 0 14 -1.0375 0.0641 22 0 16 -0.6018 -0.0456 22 0 18 -0.8919 0.0041 22 0 20 0.5929 0.0119 22 2 0 2.2016 0.0235 22 2 1 -0.8260 -0.0621 22 2 2 -0.9914 -0.0686 22 2 3 -1.6287 0.0188 22 2 4 -0.7240 0.0419 22 2 5 0.1282 0.0590 22 2 6 0.0179 -0.0284 22 2 7 -0.0176 -0.0002 22 2 8 0.4156 -0.0269 22 2 9 -0.5841 -0.0275 22 2 10 0.4837 0.0327 22 2 11 -0.0923 0.0138 22 2 12 0.5076 -0.0101 22 2 13 -0.3807 0.0066 22 2 14 -0.4247 -0.0148 22 2 15 0.3835 -0.0076 22 2 16 0.5460 0.0083 22 2 17 0.5952 0.0000 22 2 18 1.5437 0.0024 22 2 19 -0.9647 0.0027 22 2 20 -0.2021 -0.0057 22 4 0 -0.4362 -0.0008 22 4 1 -1.2609 0.0143 22 4 2 -0.4557 0.0849 22 4 3 -1.7711 0.0331 22 4 4 0.8185 -0.0162 22 4 5 0.7892 -0.0202 22 4 6 -0.2869 -0.0380 22 4 7 0.1102 -0.0287 22 4 8 -0.9521 -0.0010 22 4 9 0.0149 0.0197 22 4 10 -0.9408 0.0106 22 4 11 0.2624 -0.0010 22 4 12 0.5398 0.0055 22 4 13 -0.6993 -0.0148 22 4 14 0.8583 -0.0003 22 4 15 0.5160 0.0071 22 4 16 -0.9914 0.0016 22 4 17 -1.0775 0.0058 22 4 18 0.6500 0.0005 22 4 19 -0.0362 -0.0110 22 6 0 -0.3655 -0.0075 22 6 1 -0.0981 0.0156 22 6 2 0.4283 -0.0117 22 6 3 0.7218 -0.0370 22 6 4 1.5183 0.0087 22 6 5 1.0311 -0.0073 22 6 6 -0.1697 -0.0093 22 6 7 1.1946 0.0313 22 6 8 -0.1944 -0.0045 22 6 9 -0.8596 -0.0117 22 6 10 0.4867 0.0070 22 6 11 1.9196 0.0104 22 6 12 -0.5634 0.0010 22 6 13 -1.1833 0.0065 22 6 14 1.4254 -0.0084 22 6 15 -0.3621 -0.0153 22 6 16 -1.4816 -0.0031 22 6 17 -0.1894 -0.0022 22 6 18 0.9411 0.0004 22 8 0 -0.7835 0.0118 22 8 1 -0.0523 -0.0311 22 8 2 0.6817 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4 -1.1039 -0.0136 23 11 5 0.7796 0.0180 23 11 6 -0.4973 0.0069 23 11 7 -1.2854 -0.0060 23 11 8 -0.5183 0.0042 23 11 9 0.3268 -0.0122 24 0 0 1.3600 -0.1201 24 0 2 -0.7164 0.1003 24 0 4 0.2376 -0.0524 24 0 6 -0.1273 -0.0376 24 0 8 1.1081 0.1006 24 0 10 -1.3048 -0.0407 24 0 12 -0.2921 -0.0456 24 0 14 -2.4046 0.0555 24 0 16 0.8132 -0.0171 24 0 18 -1.4638 -0.0085 24 2 0 1.4718 0.0665 24 2 1 -0.5259 0.0034 24 2 2 -0.6704 -0.0336 24 2 3 -1.3804 0.0736 24 2 4 -0.4500 0.0209 24 2 5 -0.1823 0.0130 24 2 6 -0.5089 -0.0154 24 2 7 0.1257 -0.0267 24 2 8 0.6084 -0.0237 24 2 9 -0.7606 0.0030 24 2 10 0.1059 0.0318 24 2 11 -0.6337 0.0129 24 2 12 0.7087 -0.0106 24 2 13 0.2104 -0.0016 24 2 14 -0.5061 -0.0072 24 2 15 0.4986 0.0032 24 2 16 0.5111 0.0103 24 2 17 0.5876 0.0007 24 2 18 1.8257 -0.0023 24 2 19 -1.1176 -0.0086 24 4 0 -0.0769 0.0106 24 4 1 -0.6789 0.0005 24 4 2 -0.4072 0.0715 24 4 3 -1.5075 0.0216 24 4 4 0.0657 -0.0405 24 4 5 0.4550 -0.0022 24 4 6 0.3698 -0.0411 24 4 7 -0.4788 -0.0339 24 4 8 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24 10 0 1.5906 0.0010 24 10 1 0.3521 0.0196 24 10 2 -0.1411 0.0126 24 10 3 0.1650 -0.0258 24 10 4 -0.2204 -0.0033 24 10 5 -0.8621 -0.0082 24 10 6 -1.1254 -0.0098 24 10 7 1.2216 0.0136 24 10 8 0.6855 0.0022 24 10 9 1.2865 0.0049 24 10 10 -0.6282 0.0057 24 10 11 0.7253 0.0064 24 12 0 0.3935 0.0065 24 12 1 -0.4525 0.0014 24 12 2 -2.0222 -0.0055 24 12 3 -0.7274 0.0016 24 12 4 1.6399 0.0084 24 12 5 -0.5444 -0.0136 25 1 0 -1.1256 0.0713 25 1 1 -0.3251 -0.1293 25 1 2 0.7436 -0.0412 25 1 3 0.3848 -0.0237 25 1 4 0.2005 -0.0056 25 1 5 0.2653 0.0258 25 1 6 0.4929 0.0346 25 1 7 0.6924 -0.0327 25 1 8 -1.1777 -0.0189 25 1 9 0.8373 0.0180 25 1 10 1.0873 -0.0022 25 1 11 0.3322 0.0021 25 1 12 -0.0451 0.0263 25 1 13 0.0662 -0.0239 25 1 14 1.6368 -0.0182 25 1 15 -0.8005 0.0070 25 1 16 -0.7523 -0.0074 25 1 17 0.5346 -0.0014 25 1 18 0.0629 0.0074 25 1 19 0.2505 0.0015 25 3 0 -0.5204 -0.0736 25 3 1 1.1849 0.0404 25 3 2 0.3970 -0.0176 25 3 3 1.3856 -0.0786 25 3 4 -0.0050 0.0241 25 3 5 0.5690 0.0075 25 3 6 -0.2717 0.0087 25 3 7 -0.6298 0.0640 25 3 8 0.8952 -0.0033 25 3 9 -0.4327 -0.0320 25 3 10 0.2693 -0.0197 25 3 11 1.1424 -0.0114 25 3 12 -1.1395 0.0031 25 3 13 -0.2375 0.0242 25 3 14 0.3366 0.0037 25 3 15 -1.1272 -0.0082 25 3 16 -0.6521 -0.0061 25 3 17 0.0154 -0.0046 25 3 18 -1.0585 0.0001 25 5 0 0.3193 -0.0008 25 5 1 -0.3971 -0.0335 25 5 2 0.8040 -0.0107 25 5 3 1.1275 0.0387 25 5 4 -0.0892 0.0225 25 5 5 -1.5792 -0.0103 25 5 6 0.3076 0.0284 25 5 7 0.6804 -0.0209 25 5 8 0.8810 -0.0202 25 5 9 -0.6177 0.0155 25 5 10 0.2361 0.0024 25 5 11 -0.9168 -0.0032 25 5 12 0.6909 0.0055 25 5 13 1.5283 -0.0119 25 5 14 -1.6927 -0.0038 25 5 15 -1.0029 0.0084 25 5 16 2.7742 0.0043 25 5 17 2.1259 -0.0035 25 7 0 -0.1761 -0.0004 25 7 1 0.5144 0.0343 25 7 2 0.9051 0.0261 25 7 3 -1.6039 -0.0165 25 7 4 -2.2200 -0.0087 25 7 5 -0.5997 -0.0119 25 7 6 -0.7679 -0.0253 25 7 7 -1.2533 -0.0053 25 7 8 0.0155 0.0189 25 7 9 -0.5895 0.0061 25 7 10 -0.9082 0.0038 25 7 11 -0.4329 0.0096 25 7 12 0.4129 -0.0063 25 7 13 0.0333 0.0032 25 7 14 -0.7566 0.0050 25 7 15 0.5916 -0.0049 25 9 0 -0.2905 -0.0041 25 9 1 0.0087 -0.0017 25 9 2 0.1621 -0.0239 25 9 3 -2.6313 0.0043 25 9 4 -0.1717 0.0127 25 9 5 -0.0259 0.0025 25 9 6 0.8262 0.0183 25 9 7 0.0918 0.0012 25 9 8 0.2201 -0.0112 25 9 9 -1.1486 -0.0033 25 9 10 -0.7879 0.0006 25 9 11 -0.6786 -0.0041 25 9 12 -0.6804 -0.0016 25 11 0 -2.3260 -0.0074 25 11 1 -0.0044 -0.0143 25 11 2 1.3144 0.0014 25 11 3 1.2654 0.0166 25 11 4 -0.9844 -0.0038 25 11 5 1.2690 0.0076 25 11 6 0.1439 -0.0042 25 11 7 -0.5889 -0.0050 26 0 0 0.3975 -0.2787 26 0 2 -0.7346 0.1494 26 0 4 -0.1138 0.0297 26 0 6 0.1424 -0.1139 26 0 8 0.8280 0.0661 26 0 10 -2.2624 -0.0007 26 0 12 -0.1313 -0.0562 26 0 14 -2.4770 0.0372 26 0 16 1.1468 0.0080 26 0 18 -0.9794 -0.0150 26 2 0 1.0459 0.0713 26 2 1 -0.1231 0.0609 26 2 2 -0.5631 0.0039 26 2 3 -0.9975 0.0630 26 2 4 -0.2185 -0.0095 26 2 5 -0.8348 -0.0453 26 2 6 -0.7379 0.0081 26 2 7 0.3843 -0.0247 26 2 8 0.6077 -0.0098 26 2 9 -0.5006 0.0283 26 2 10 -0.1392 0.0109 26 2 11 -1.0311 0.0016 26 2 12 0.5155 0.0033 26 2 13 0.4625 -0.0045 26 2 14 -0.2680 -0.0020 26 2 15 0.9009 0.0069 26 2 16 0.6838 0.0092 26 2 17 -0.3819 0.0010 26 2 18 1.0062 -0.0038 26 4 0 -0.6058 0.0161 26 4 1 -0.7020 -0.0149 26 4 2 -0.0855 0.0195 26 4 3 -0.7736 0.0119 26 4 4 -0.3969 -0.0369 26 4 5 0.2003 0.0168 26 4 6 0.9354 -0.0156 26 4 7 -0.4408 -0.0287 26 4 8 -1.4579 0.0289 26 4 9 0.8555 0.0073 26 4 10 -0.7148 0.0003 26 4 11 -0.3381 0.0114 26 4 12 0.2569 -0.0124 26 4 13 -0.8026 -0.0096 26 4 14 0.5388 0.0065 26 4 15 1.7757 -0.0000 26 4 16 -1.0400 0.0011 26 4 17 -1.2968 0.0048 26 6 0 0.4751 0.0049 26 6 1 0.4046 0.0026 26 6 2 -1.8503 -0.0343 26 6 3 -0.3846 -0.0175 26 6 4 1.2293 0.0055 26 6 5 1.3397 0.0109 26 6 6 -0.4093 0.0118 26 6 7 0.5194 0.0266 26 6 8 -0.5248 -0.0091 26 6 9 1.1851 -0.0192 26 6 10 0.7191 -0.0028 26 6 11 0.2625 -0.0096 26 6 12 -1.1208 0.0048 26 6 13 -0.5366 0.0134 26 6 14 1.2055 -0.0033 26 6 15 -0.5400 -0.0041 26 6 16 -1.9601 -0.0051 26 8 0 -0.3662 -0.0036 26 8 1 0.0299 -0.0214 26 8 2 -0.3823 0.0127 26 8 3 3.0158 0.0230 26 8 4 1.5798 -0.0082 26 8 5 0.7112 0.0069 26 8 6 0.6657 -0.0022 26 8 7 0.5951 -0.0144 26 8 8 0.2281 0.0013 26 8 9 0.2782 -0.0007 26 8 10 0.2947 -0.0049 26 8 11 0.6637 -0.0013 26 8 12 0.6233 0.0017 26 8 13 0.0906 -0.0097 26 10 0 1.8119 0.0110 26 10 1 -0.1701 0.0170 26 10 2 -0.3932 0.0075 26 10 3 0.8889 -0.0198 26 10 4 0.3712 -0.0107 26 10 5 -0.8403 -0.0141 26 10 6 -1.4756 -0.0049 26 10 7 -0.1941 0.0198 26 10 8 0.3734 0.0026 26 10 9 1.5849 0.0109 26 12 0 0.7714 -0.0047 26 12 1 0.0888 -0.0017 27 1 0 -0.2314 0.1081 27 1 1 -0.6140 -0.1572 27 1 2 0.4554 -0.0888 27 1 3 0.2120 -0.0277 27 1 4 0.3065 -0.0105 27 1 5 0.4262 0.1063 27 1 6 0.4907 0.0543 27 1 7 0.5839 -0.0453 27 1 8 -0.8641 -0.0147 27 1 9 1.1873 -0.0203 27 1 10 1.6314 -0.0009 27 1 11 0.0869 0.0335 27 1 12 0.0671 0.0159 27 1 13 0.3968 -0.0210 27 1 14 1.1552 -0.0105 27 1 15 -0.8336 -0.0065 27 1 16 -0.8189 -0.0102 27 1 17 0.6874 0.0049 27 1 18 0.2292 0.0072 27 3 0 -0.6505 -0.0730 27 3 1 1.1272 0.0160 27 3 2 0.2536 0.0134 27 3 3 0.7420 -0.0329 27 3 4 0.2692 0.0314 27 3 5 0.9450 0.0078 27 3 6 -0.8479 -0.0247 27 3 7 -0.8107 0.0463 27 3 8 0.4663 -0.0127 27 3 9 -0.8619 -0.0289 27 3 10 0.2627 0.0020 27 3 11 1.2119 -0.0150 27 3 12 -0.5390 -0.0049 27 3 13 -0.4623 0.0194 27 3 14 -0.3914 -0.0004 27 3 15 -1.4066 -0.0018 27 3 16 0.0170 -0.0075 27 3 17 0.7058 -0.0043 27 5 0 0.6210 0.0071 27 5 1 -0.8297 -0.0098 27 5 2 1.0637 0.0121 27 5 3 0.6348 0.0167 27 5 4 0.2482 0.0060 27 5 5 -0.8526 -0.0235 27 5 6 0.0891 0.0010 27 5 7 0.4939 -0.0121 27 5 8 1.7151 -0.0081 27 5 9 -0.7754 0.0173 27 5 10 -0.3118 0.0025 27 5 11 0.4270 0.0033 27 5 12 1.0754 0.0110 27 5 13 0.6672 -0.0133 27 5 14 -1.0995 -0.0066 27 5 15 -0.3388 0.0001 27 5 16 1.7612 0.0045 27 7 0 -0.0499 0.0016 27 7 1 0.1930 0.0216 27 7 2 1.3605 0.0165 27 7 3 -1.0842 -0.0196 27 7 4 -1.9237 0.0004 27 7 5 -1.1688 -0.0086 27 7 6 -0.4362 -0.0172 27 7 7 -0.9273 0.0033 27 7 8 -0.7249 0.0100 27 7 9 -1.1391 0.0086 27 7 10 0.2424 0.0071 27 7 11 -0.5028 0.0066 27 7 12 0.1467 -0.0086 27 7 13 0.2473 0.0023 27 7 14 -0.1769 0.0061 27 9 0 -0.6002 -0.0069 27 9 1 -0.9350 -0.0095 27 9 2 0.2147 -0.0148 27 9 3 -2.7126 0.0028 27 9 4 -0.8358 0.0134 27 9 5 -0.5795 0.0153 27 9 6 0.5976 0.0195 27 9 7 0.3899 -0.0073 27 9 8 0.1669 -0.0164 27 9 9 -0.8343 -0.0017 27 9 10 -0.2753 -0.0080 27 9 11 -0.5317 0.0002 27 11 0 -1.1448 -0.0044 27 11 1 0.3628 -0.0059 27 11 2 1.0669 -0.0028 27 11 3 0.0427 0.0126 27 11 4 -0.6358 0.0060 27 11 5 1.6878 -0.0041 28 0 0 -0.5578 -0.2564 28 0 2 -0.4036 0.1620 28 0 4 -0.1679 0.0606 28 0 6 0.1326 -0.1469 28 0 8 1.1017 0.0419 28 0 10 -3.3569 0.0259 28 0 12 0.0980 -0.0489 28 0 14 -1.3091 0.0181 28 0 16 0.3336 0.0190 28 2 0 1.0221 0.0444 28 2 1 -0.0209 0.0738 28 2 2 -0.1336 0.0144 28 2 3 -0.1238 0.0062 28 2 4 -0.6010 -0.0230 28 2 5 -1.4162 -0.0708 28 2 6 -0.2635 0.0214 28 2 7 0.4677 -0.0001 28 2 8 0.2309 0.0015 28 2 9 -0.3238 0.0331 28 2 10 -0.1858 -0.0115 28 2 11 -0.5943 -0.0132 28 2 12 -0.0362 0.0161 28 2 13 -0.0409 -0.0045 28 2 14 0.3477 0.0011 28 2 15 1.2774 0.0034 28 2 16 0.4913 0.0045 28 2 17 -1.1364 0.0010 28 4 0 -0.7468 0.0015 28 4 1 -0.1816 -0.0285 28 4 2 -0.5853 -0.0229 28 4 3 -0.5508 0.0046 28 4 4 -0.0263 -0.0086 28 4 5 0.1599 0.0286 28 4 6 1.0877 0.0177 28 4 7 0.0714 -0.0163 28 4 8 -1.2236 0.0134 28 4 9 0.8003 -0.0008 28 4 10 0.0352 -0.0070 28 4 11 -1.3502 0.0143 28 4 12 -0.6994 -0.0099 28 4 13 0.4190 -0.0035 28 4 14 1.0346 0.0035 28 4 15 0.5985 0.0023 28 4 16 -1.0618 0.0057 28 6 0 0.5064 0.0022 28 6 1 0.3678 0.0058 28 6 2 -1.5680 -0.0218 28 6 3 -0.3454 0.0032 28 6 4 0.0666 0.0058 28 6 5 0.7909 0.0107 28 6 6 -0.3482 0.0173 28 6 7 0.0336 0.0066 28 6 8 -0.8142 -0.0120 28 6 9 1.4268 -0.0139 28 6 10 -0.3929 -0.0030 28 6 11 -0.0684 -0.0141 28 6 12 -0.5042 0.0032 28 6 13 -0.7660 0.0131 28 6 14 0.1688 0.0027 28 8 0 -1.0696 -0.0049 28 8 1 1.4891 -0.0060 28 8 2 -0.4589 0.0085 28 8 3 2.2340 0.0120 28 8 4 1.9399 -0.0102 28 8 5 1.4410 -0.0044 28 8 6 0.5842 -0.0087 28 8 7 0.4412 -0.0089 28 8 8 0.8557 0.0135 28 8 9 0.4992 -0.0046 28 8 10 -0.1151 -0.0027 28 8 11 0.3543 0.0034 28 8 12 0.4112 -0.0025 28 10 0 1.5388 0.0124 28 10 1 -0.0209 0.0130 28 10 2 -0.2925 -0.0006 28 10 3 1.3506 -0.0093 28 10 4 0.4936 -0.0127 28 10 5 -0.5564 -0.0164 28 10 6 -1.5941 0.0037 28 10 7 -0.6923 0.0194 29 1 0 -0.2028 0.0677 29 1 1 -0.4087 -0.1255 29 1 2 0.4286 -0.0821 29 1 3 -0.8289 0.0117 29 1 4 0.1897 -0.0101 29 1 5 1.0219 0.1139 29 1 6 0.2547 0.0554 29 1 7 -0.0657 -0.0533 29 1 8 -0.8017 -0.0141 29 1 9 1.5447 -0.0281 29 1 10 2.4403 -0.0054 29 1 11 -0.1915 0.0468 29 1 12 -0.1361 0.0056 29 1 13 0.3797 -0.0161 29 1 14 0.2270 -0.0038 29 1 15 -0.3654 -0.0118 29 1 16 -0.1503 -0.0058 29 3 0 -0.2510 -0.0291 29 3 1 0.2164 0.0130 29 3 2 -0.3462 0.0356 29 3 3 0.7778 0.0154 29 3 4 0.5988 0.0144 29 3 5 0.7664 -0.0024 29 3 6 -1.0689 -0.0449 29 3 7 -0.7184 0.0134 29 3 8 0.1687 -0.0018 29 3 9 -0.9664 -0.0132 29 3 10 -0.4932 0.0212 29 3 11 1.1437 -0.0117 29 3 12 0.9338 -0.0112 29 3 13 -0.5340 0.0100 29 3 14 -1.4794 -0.0009 29 3 15 -1.0542 0.0041 29 3 16 0.5263 -0.0083 29 5 0 -0.0613 0.0188 29 5 1 -0.3451 0.0052 29 5 2 1.7280 0.0142 29 5 3 -0.1312 -0.0098 29 5 4 0.1168 -0.0190 29 5 5 -0.3323 -0.0185 29 5 6 0.1766 -0.0152 29 5 7 0.4306 -0.0022 29 5 8 1.7122 0.0067 29 5 9 -1.0304 0.0157 29 5 10 0.5549 -0.0009 29 5 11 1.6225 0.0034 29 5 12 0.2717 0.0075 29 5 13 -0.0269 -0.0103 29 5 14 -0.1357 -0.0058 29 7 0 1.0406 -0.0047 29 7 1 -1.0515 0.0005 29 7 2 0.7367 0.0070 29 7 3 0.3043 -0.0097 29 7 4 -0.9633 0.0085 29 7 5 -1.1994 -0.0024 29 7 6 -0.4383 -0.0094 29 7 7 -0.5167 0.0109 29 7 8 -0.6032 -0.0011 29 7 9 -0.7300 0.0011 29 7 10 0.4437 0.0088 29 7 11 -0.8685 0.0058 29 7 12 0.5999 -0.0046 29 9 0 -0.3755 -0.0030 29 9 1 -1.8457 -0.0146 29 9 2 -0.1604 -0.0014 29 9 3 -2.5261 0.0046 29 9 4 -1.0211 0.0064 29 9 5 -1.1933 0.0211 29 9 6 0.4524 0.0130 29 9 7 0.7439 -0.0109 29 9 8 -0.5933 -0.0181 29 9 9 -0.7480 0.0034 29 11 0 0.1877 -0.0013 29 11 1 0.3624 0.0017 30 0 0 0.0523 -0.1235 30 0 2 -1.2779 0.1085 30 0 4 0.7935 0.0558 30 0 6 -0.2370 -0.1242 30 0 8 1.8374 0.0308 30 0 10 -4.1138 0.0419 30 0 12 0.2314 -0.0407 30 0 14 0.2738 0.0085 30 0 16 -0.7660 0.0161 30 2 0 0.6614 0.0164 30 2 1 -0.3329 0.0430 30 2 2 0.8378 -0.0017 30 2 3 0.8429 -0.0463 30 2 4 -1.0376 -0.0162 30 2 5 -1.3880 -0.0452 30 2 6 0.2934 0.0250 30 2 7 0.4338 0.0247 30 2 8 0.0038 -0.0024 30 2 9 -0.5301 0.0173 30 2 10 -0.5532 -0.0184 30 2 11 0.0157 -0.0193 30 2 12 -0.3305 0.0164 30 2 13 -0.2269 -0.0071 30 2 14 0.8588 0.0013 30 2 15 0.6923 0.0003 30 4 0 0.0620 -0.0294 30 4 1 1.0626 -0.0373 30 4 2 -1.3701 -0.0285 30 4 3 -0.7556 -0.0012 30 4 4 0.2744 0.0288 30 4 5 0.2278 0.0281 30 4 6 0.8634 0.0275 30 4 7 0.1122 -0.0051 30 4 8 -0.7903 -0.0076 30 4 9 1.2900 -0.0125 30 4 10 0.2566 -0.0123 30 4 11 -2.5598 0.0137 30 4 12 -0.9081 0.0006 30 4 13 1.0821 0.0053 30 4 14 1.0523 -0.0006 30 6 0 -0.3081 0.0055 30 6 1 -0.1130 0.0136 30 6 2 -0.6889 -0.0044 30 6 3 -0.5937 0.0169 30 6 4 -0.4501 0.0031 30 6 5 0.1706 -0.0025 30 6 6 -0.8182 0.0140 30 6 7 -0.0442 -0.0043 30 6 8 -0.6165 -0.0105 30 6 9 0.4729 -0.0007 30 6 10 -1.5414 0.0013 30 6 11 0.4779 -0.0123 30 6 12 -0.2483 0.0001 30 6 13 -0.8864 0.0059 30 8 0 -1.3168 -0.0026 30 8 1 2.6255 0.0090 30 8 2 -0.3771 0.0006 30 8 3 1.1816 -0.0099 30 8 4 1.2232 -0.0054 30 8 5 1.8944 -0.0060 30 8 6 1.1549 -0.0066 30 8 7 -0.4096 -0.0058 30 8 8 0.8032 0.0219 30 8 9 0.8418 -0.0037 30 8 10 0.1711 -0.0052 30 10 0 0.4165 0.0076 30 10 1 0.7029 0.0088 30 10 2 0.5419 -0.0091 30 10 3 1.5106 0.0030 30 10 4 0.1776 -0.0048 31 1 0 -1.0052 0.0036 31 1 1 0.5780 -0.0593 31 1 2 0.6463 -0.0263 31 1 3 -2.1043 0.0362 31 1 4 -0.1825 -0.0119 31 1 5 1.1147 0.0635 31 1 6 0.0331 0.0334 31 1 7 -0.4202 -0.0485 31 1 8 -1.2043 -0.0109 31 1 9 1.1611 -0.0144 31 1 10 3.2416 -0.0161 31 1 11 0.1716 0.0396 31 1 12 -0.3781 0.0013 31 1 13 -0.1259 -0.0135 31 1 14 -0.7271 0.0017 31 1 15 0.2524 -0.0102 31 3 0 0.3877 0.0221 31 3 1 -1.0446 0.0277 31 3 2 -0.6981 0.0270 31 3 3 0.7854 0.0444 31 3 4 0.4176 -0.0108 31 3 5 0.4478 -0.0241 31 3 6 -0.8112 -0.0390 31 3 7 -0.2248 -0.0082 31 3 8 0.1732 0.0176 31 3 9 -0.8663 0.0091 31 3 10 -0.7717 0.0266 31 3 11 1.2024 -0.0070 31 3 12 1.2188 -0.0070 31 3 13 -0.5164 0.0032 31 3 14 -1.3043 -0.0027 31 5 0 -0.9704 0.0232 31 5 1 0.0353 0.0088 31 5 2 1.7495 0.0044 31 5 3 0.3321 -0.0275 31 5 4 0.0905 -0.0366 31 5 5 -0.4057 0.0031 31 5 6 0.8962 -0.0066 31 5 7 0.4115 0.0007 31 5 8 0.6802 0.0124 31 5 9 -0.8082 0.0108 31 5 10 1.8665 -0.0038 31 5 11 1.5151 -0.0000 31 5 12 -0.2573 -0.0056 31 5 13 0.0911 -0.0065 31 7 0 1.9587 -0.0133 31 7 1 -1.6653 -0.0158 31 7 2 0.2060 -0.0019 31 7 3 0.7865 0.0110 31 7 4 0.1041 0.0149 31 7 5 -0.2826 0.0003 31 7 6 -0.9687 -0.0085 31 7 7 -0.1189 0.0106 31 7 8 0.1499 -0.0095 31 7 9 -0.1121 -0.0110 31 7 10 0.1216 0.0065 31 9 0 0.2481 0.0042 31 9 1 -1.9564 -0.0170 31 9 2 -0.7772 0.0095 31 9 3 -1.9881 0.0078 31 9 4 -0.7013 -0.0086 31 9 5 -1.7467 0.0179 31 9 6 0.2394 0.0059 32 0 0 1.6321 0.0025 32 0 2 -2.2176 0.0035 32 0 4 1.3260 0.0467 32 0 6 -0.0041 -0.0621 32 0 8 2.0139 0.0169 32 0 10 -3.8766 0.0486 32 0 12 0.3016 -0.0393 32 0 14 1.1229 0.0072 32 2 0 0.2817 -0.0037 32 2 1 -0.2371 -0.0070 32 2 2 1.3390 -0.0112 32 2 3 1.2197 -0.0544 32 2 4 -0.6301 -0.0045 32 2 5 -0.7133 0.0082 32 2 6 0.3575 0.0224 32 2 7 0.2049 0.0315 32 2 8 0.3101 -0.0115 32 2 9 -0.4446 -0.0073 32 2 10 -1.5247 -0.0125 32 2 11 -0.3290 -0.0093 32 2 12 0.0232 0.0080 32 2 13 0.3597 -0.0110 32 2 14 0.8345 -0.0015 32 4 0 0.5673 -0.0483 32 4 1 1.4422 -0.0328 32 4 2 -1.1473 -0.0092 32 4 3 -0.8150 -0.0063 32 4 4 0.0692 0.0520 32 4 5 0.3781 0.0175 32 4 6 -0.0845 0.0076 32 4 7 -0.4742 -0.0017 32 4 8 -0.0334 -0.0204 32 4 9 1.3981 -0.0204 32 4 10 -0.3480 -0.0109 32 4 11 -2.2775 0.0061 32 4 12 -0.3416 0.0083 32 4 13 0.2750 0.0132 32 6 0 -0.7527 0.0132 32 6 1 -0.1976 0.0141 32 6 2 -0.6103 0.0082 32 6 3 -1.1363 0.0162 32 6 4 -0.2837 -0.0048 32 6 5 -0.7560 -0.0180 32 6 6 -0.9486 0.0039 32 6 7 0.3161 0.0003 32 6 8 -0.5967 -0.0020 32 6 9 -0.4912 0.0112 32 6 10 -1.6513 0.0057 32 6 11 0.5941 -0.0044 32 8 0 -1.2832 -0.0035 32 8 1 2.2949 0.0171 32 8 2 0.2902 -0.0031 32 8 3 0.6940 -0.0302 32 8 4 -0.3033 0.0042 32 8 5 1.8885 0.0031 32 8 6 1.7074 0.0015 32 8 7 -1.1033 -0.0047 33 1 0 -1.4374 -0.0327 33 1 1 0.9145 0.0139 33 1 2 0.4991 0.0365 33 1 3 -2.1570 0.0137 33 1 4 -0.4151 -0.0156 33 1 5 0.1975 -0.0008 33 1 6 -0.2906 0.0024 33 1 7 -0.0699 -0.0209 33 1 8 -1.4199 -0.0059 33 1 9 0.0382 -0.0029 33 1 10 3.3368 -0.0205 33 1 11 0.8503 0.0199 33 1 12 -0.5153 0.0016 33 1 13 -0.4896 -0.0149 33 3 0 0.0532 0.0515 33 3 1 -1.3054 0.0341 33 3 2 -0.4711 -0.0071 33 3 3 0.3443 0.0442 33 3 4 0.0706 -0.0251 33 3 5 0.0456 -0.0395 33 3 6 -0.2926 -0.0158 33 3 7 0.5219 -0.0122 33 3 8 -0.0125 0.0296 33 3 9 -0.4797 0.0285 33 3 10 0.2722 0.0158 33 3 11 1.1159 -0.0063 33 3 12 0.1475 0.0042 33 5 0 -0.5173 0.0111 33 5 1 -0.0700 0.0066 33 5 2 0.9542 -0.0027 33 5 3 1.2643 -0.0268 33 5 4 -0.0029 -0.0319 33 5 5 0.1381 0.0227 33 5 6 1.9154 0.0173 33 5 7 -0.0423 -0.0010 33 5 8 -0.1322 0.0048 33 5 9 -0.1942 0.0027 33 5 10 1.9290 -0.0035 33 5 11 0.6810 -0.0007 33 7 0 1.7294 -0.0144 33 7 1 -0.7708 -0.0159 33 7 2 0.1302 -0.0083 33 7 3 0.2394 0.0291 33 7 4 1.2129 0.0170 33 7 5 0.4628 -0.0022 33 7 6 -1.6305 -0.0129 33 7 7 0.4415 0.0011 33 7 8 0.5789 -0.0116 33 9 0 0.5384 0.0090 33 9 1 -1.6954 -0.0149 33 9 2 -1.0430 0.0118 34 0 0 1.8870 0.0540 34 0 2 -1.5619 -0.0927 34 0 4 0.6075 0.0442 34 0 6 0.8865 0.0076 34 0 8 1.3504 -0.0085 34 0 10 -2.9544 0.0378 34 0 12 0.6649 -0.0351 34 2 0 0.5532 -0.0185 34 2 1 0.3437 -0.0431 34 2 2 1.1028 -0.0011 34 2 3 1.1781 -0.0214 34 2 4 0.0566 0.0041 34 2 5 0.0260 0.0468 34 2 6 0.3042 0.0127 34 2 7 -0.2271 0.0192 34 2 8 0.7295 -0.0109 34 2 9 0.0865 -0.0229 34 2 10 -2.3492 -0.0028 34 2 11 -1.0196 0.0083 34 2 12 0.4289 -0.0005 34 4 0 0.2749 -0.0387 34 4 1 0.5116 -0.0145 34 4 2 -0.4077 0.0135 34 4 3 -0.9160 -0.0070 34 4 4 0.0534 0.0416 34 4 5 0.4198 0.0038 34 4 6 -1.4355 -0.0185 34 4 7 -0.8057 -0.0056 34 4 8 0.3231 -0.0204 34 4 9 0.5011 -0.0194 34 4 10 -0.7829 -0.0023 34 4 11 -0.9519 -0.0020 34 6 0 -0.7036 0.0209 34 6 1 -0.2640 0.0033 34 6 2 -0.7543 0.0083 34 6 3 -0.9014 0.0026 34 6 4 -0.6440 -0.0141 34 6 5 -1.8751 -0.0233 34 6 6 -0.3791 -0.0064 34 6 7 0.4435 0.0129 34 6 8 -0.5319 0.0105 34 8 0 -1.1176 -0.0100 34 8 1 1.1833 0.0135 34 8 2 0.8195 -0.0005 34 8 3 0.4399 -0.0337 34 8 4 -1.0876 0.0132 35 1 0 -1.0189 -0.0253 35 1 1 0.2908 0.0562 35 1 2 -0.0649 0.0616 35 1 3 -1.3495 -0.0324 35 1 4 -0.2753 -0.0164 35 1 5 -0.6445 -0.0367 35 1 6 -0.8004 -0.0166 35 1 7 0.2934 0.0193 35 1 8 -1.0059 0.0004 35 1 9 -0.7514 -0.0024 35 1 10 2.6568 -0.0155 35 1 11 0.8565 -0.0031 35 3 0 -0.7888 0.0475 35 3 1 -0.6580 0.0241 35 3 2 -0.5373 -0.0354 35 3 3 0.0430 0.0188 35 3 4 0.2354 -0.0194 35 3 5 -0.2816 -0.0331 35 3 6 0.1736 0.0041 35 3 7 0.8232 -0.0063 35 3 8 -0.2408 0.0243 35 3 9 0.2438 0.0325 35 3 10 1.2680 0.0013 35 5 0 0.5301 -0.0106 35 5 1 0.3890 0.0011 35 5 2 0.6363 -0.0025 35 5 3 1.1163 -0.0100 35 5 4 -0.2904 -0.0060 35 5 5 1.3271 0.0266 35 5 6 2.2800 0.0339 35 5 7 -0.2275 -0.0024 35 5 8 0.0043 -0.0073 35 5 9 -0.0879 -0.0052 35 7 0 1.1024 -0.0062 35 7 1 0.2380 -0.0000 35 7 2 -0.0851 -0.0085 35 7 3 -0.0706 0.0321 35 7 4 1.9367 0.0133 35 7 5 0.4850 -0.0073 36 0 0 0.7716 0.0293 36 0 2 -0.0927 -0.1219 36 0 4 -0.2901 0.0472 36 0 6 1.4411 0.0467 36 0 8 0.4947 -0.0335 36 0 10 -1.9900 0.0100 36 2 0 0.8996 -0.0194 36 2 1 0.2672 -0.0399 36 2 2 1.0105 0.0134 36 2 3 1.2521 0.0177 36 2 4 0.0494 0.0033 36 2 5 0.2521 0.0430 36 2 6 0.4996 0.0022 36 2 7 -0.4328 -0.0009 36 2 8 0.6605 -0.0020 36 2 9 0.2734 -0.0158 36 2 10 -2.0807 0.0051 36 4 0 0.0859 -0.0135 36 4 1 -0.2864 0.0032 36 4 2 -0.1865 0.0221 36 4 3 -1.1965 -0.0018 36 4 4 0.1221 0.0074 36 4 5 -0.0055 -0.0058 36 4 6 -1.8420 -0.0273 36 4 7 -0.5085 -0.0078 36 4 8 -0.2821 -0.0105 36 6 0 -0.9164 0.0249 36 6 1 -0.9588 -0.0106 36 6 2 -0.4699 -0.0009 36 6 3 0.0226 -0.0122 36 6 4 -1.1530 -0.0208 36 6 5 -2.1304 -0.0150 37 1 0 -0.5761 0.0083 37 1 1 -0.0118 0.0490 37 1 2 -0.5566 0.0396 37 1 3 -0.8671 -0.0669 37 1 4 0.0837 -0.0131 37 1 5 -0.5240 -0.0242 37 1 6 -1.1634 -0.0151 37 1 7 0.1530 0.0460 37 1 8 -0.2972 0.0107 37 1 9 -0.6359 -0.0083 37 3 0 -0.6354 0.0159 37 3 1 0.1183 0.0042 37 3 2 -1.1044 -0.0333 37 3 3 -0.0192 -0.0054 37 3 4 0.6730 0.0012 37 3 5 -0.0058 -0.0119 37 3 6 0.3641 0.0082 37 3 7 0.3788 -0.0011 37 3 8 0.0052 0.0040 37 5 0 0.5096 -0.0242 37 5 1 1.1766 -0.0013 37 5 2 1.0439 0.0024 37 5 3 0.5126 0.0043 37 5 4 -0.1760 0.0217 37 5 5 1.5689 0.0172 37 5 6 1.7152 0.0268 37 7 0 0.7720 0.0042 38 0 0 0.1208 -0.0192 38 0 2 0.6875 -0.0855 38 0 4 -0.4665 0.0528 38 0 6 1.1867 0.0413 38 0 8 -0.0818 -0.0458 38 2 0 0.7223 -0.0079 38 2 1 -0.6208 -0.0053 38 2 2 1.1369 0.0212 38 2 3 1.1699 0.0335 38 2 4 -0.3611 -0.0107 38 2 5 0.0288 0.0064 38 2 6 0.6558 -0.0029 38 2 7 -0.2139 -0.0148 38 4 0 0.0885 0.0111 38 4 1 -0.4306 0.0088 38 4 2 -0.1703 0.0066 38 4 3 -1.0229 0.0036 38 4 4 -0.3648 -0.0204 38 4 5 -0.7372 -0.0090 38 6 0 -0.8566 0.0183 38 6 1 -1.2641 -0.0170 39 1 0 -0.5930 0.0303 39 1 1 0.3279 0.0140 39 1 2 -0.7737 0.0018 39 1 3 -0.6854 -0.0705 39 1 4 0.3589 -0.0067 39 1 5 0.0677 0.0151 39 1 6 -1.0080 -0.0011 39 3 0 0.1140 -0.0169 39 3 1 0.8198 -0.0181 39 3 2 -1.0132 -0.0071 39 3 3 -0.1286 -0.0064 39 3 4 0.6610 0.0202 39 3 5 0.5676 0.0090 39 5 0 -0.0413 -0.0210 39 5 1 0.9376 0.0057 40 0 0 0.4270 -0.0380 40 0 2 0.7056 -0.0250 40 0 4 -0.1823 0.0471 40 2 0 0.4435 0.0021 40 2 1 -0.9890 0.0261 40 2 2 0.8631 0.0175 40 2 3 0.4578 0.0202 40 4 0 -0.1989 0.0250 41 1 0 -0.6095 0.0184 41 1 1 0.4827 -0.0195 0 0 0 0.0 0.0 ; _shelx_fab_checksum 70817 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.26903(4) 0.52531(9) 0.42451(6) 0.1232(4) Uani 1 1 d . . . . . Cl2 Cl 0.07928(3) 0.82527(10) 0.14072(6) 0.1178(4) Uani 1 1 d . . . . . Cl3 Cl 0.46521(3) 0.37709(8) 0.16525(5) 0.1054(3) Uani 1 1 d . . . . . Cl4 Cl 0.31533(4) 0.73285(11) -0.00277(4) 0.1231(4) Uani 1 1 d . . . . . O1 O 0.40654(7) 0.91792(17) 0.39835(10) 0.0832(6) Uani 1 1 d . . . . . O2 O 0.31167(6) 0.83796(15) 0.30306(8) 0.0684(5) Uani 1 1 d . . . . . O3 O 0.26701(6) 0.57888(16) 0.24976(10) 0.0802(6) Uani 1 1 d . . . . . N1 N 0.33638(6) 0.71075(16) 0.23317(8) 0.0497(5) Uani 1 1 d . . . . . C1 C 0.31024(9) 0.6819(2) 0.50703(13) 0.0684(7) Uani 1 1 d . . . . . C2 C 0.27996(10) 0.5955(3) 0.50001(16) 0.0817(9) Uani 1 1 d . . . . . C3 C 0.25687(13) 0.5654(4) 0.5515(2) 0.1105(13) Uani 1 1 d . . . . . H3 H 0.236658 0.506554 0.545728 0.158(19) Uiso 1 1 calc R . . . . C4 C 0.26397(16) 0.6223(5) 0.6101(2) 0.1215(17) Uani 1 1 d . . . . . H4 H 0.248708 0.602033 0.644832 0.161(17) Uiso 1 1 calc R . . . . C5 C 0.29303(17) 0.7083(4) 0.61859(19) 0.1212(15) Uani 1 1 d . . . . . H5 H 0.297305 0.747742 0.658829 0.136(15) Uiso 1 1 calc R . . . . C6 C 0.31630(13) 0.7380(3) 0.56830(14) 0.0943(11) Uani 1 1 d . . . . . H6 H 0.336525 0.796648 0.575187 0.105(13) Uiso 1 1 calc R . . . . C7 C 0.33500(9) 0.7133(2) 0.45319(12) 0.0624(6) Uani 1 1 d . . . . . H7 H 0.332727 0.664619 0.416472 0.073(8) Uiso 1 1 calc R . . . . C8 C 0.36017(9) 0.8035(2) 0.45157(13) 0.0702(7) Uani 1 1 d . . . . . H8 H 0.362849 0.852561 0.488140 0.094(10) Uiso 1 1 calc R . . . . C9 C 0.38415(9) 0.8324(2) 0.39678(12) 0.0600(6) Uani 1 1 d . . . . . C10 C 0.37989(8) 0.75600(19) 0.33617(10) 0.0512(5) Uani 1 1 d . . . . . C11 C 0.34043(8) 0.77131(19) 0.29203(11) 0.0517(6) Uani 1 1 d . . . . . C12 C 0.36703(7) 0.63260(19) 0.21642(11) 0.0484(5) Uani 1 1 d . . . . . C13 C 0.40545(7) 0.61991(19) 0.25945(10) 0.0478(5) Uani 1 1 d . . . . . C14 C 0.41191(7) 0.68624(19) 0.32057(10) 0.0488(5) Uani 1 1 d . . . . . C15 C 0.29605(7) 0.7264(2) 0.19140(11) 0.0527(6) Uani 1 1 d . . . . . C16 C 0.25950(8) 0.6639(2) 0.21548(12) 0.0553(6) Uani 1 1 d . . . . . C17 C 0.21498(7) 0.7059(2) 0.19631(11) 0.0511(5) Uani 1 1 d . . . . . C18 C 0.20554(8) 0.8224(2) 0.19453(11) 0.0557(6) Uani 1 1 d . . . . . H18 H 0.227503 0.876017 0.203585 0.057(7) Uiso 1 1 calc R . . . . C19 C 0.16356(9) 0.8589(2) 0.17934(13) 0.0670(7) Uani 1 1 d . . . . . H19 H 0.157020 0.936869 0.179096 0.087(9) Uiso 1 1 calc R . . . . C20 C 0.13171(9) 0.7793(3) 0.16465(13) 0.0698(7) Uani 1 1 d . . . . . C21 C 0.14019(9) 0.6633(3) 0.16705(14) 0.0713(7) Uani 1 1 d . . . . . H21 H 0.118075 0.610265 0.157643 0.072(8) Uiso 1 1 calc R . . . . C22 C 0.18201(8) 0.6270(2) 0.18361(13) 0.0630(7) Uani 1 1 d . . . . . H22 H 0.188084 0.548712 0.186261 0.079(8) Uiso 1 1 calc R . . . . C23 C 0.35997(8) 0.5679(2) 0.15823(12) 0.0617(6) Uani 1 1 d . . . . . H23 H 0.334586 0.577119 0.129588 0.064(7) Uiso 1 1 calc R . . . . C24 C 0.39014(8) 0.4911(2) 0.14302(13) 0.0698(7) Uani 1 1 d . . . . . H24 H 0.385316 0.448375 0.103965 0.086(9) Uiso 1 1 calc R . . . . C25 C 0.42773(8) 0.4766(2) 0.18542(13) 0.0649(7) Uani 1 1 d . . . . . C26 C 0.43558(8) 0.5391(2) 0.24287(12) 0.0579(6) Uani 1 1 d . . . . . H26 H 0.461026 0.527998 0.271104 0.071(8) Uiso 1 1 calc R . . . . C27 C 0.45344(8) 0.6802(2) 0.36544(12) 0.0578(6) Uani 1 1 d . . . . . C28 C 0.45540(11) 0.6387(3) 0.42928(14) 0.0827(9) Uani 1 1 d . . . . . H28 H 0.430868 0.608975 0.444393 0.073(8) Uiso 1 1 calc R . . . . C29 C 0.49426(14) 0.6411(4) 0.47146(18) 0.1081(12) Uani 1 1 d . . . . . H29 H 0.495408 0.614423 0.514936 0.122(13) Uiso 1 1 calc R . . . . C30 C 0.53041(14) 0.6823(4) 0.4492(2) 0.1138(13) Uani 1 1 d . . . . . H30 H 0.556248 0.682998 0.477312 0.168(18) Uiso 1 1 calc R . . . . C31 C 0.52897(11) 0.7222(4) 0.3865(2) 0.1060(12) Uani 1 1 d . . . . . H31 H 0.553802 0.749617 0.371224 0.138(15) Uiso 1 1 calc R . . . . C32 C 0.49038(9) 0.7221(3) 0.34474(15) 0.0830(9) Uani 1 1 d . . . . . H32 H 0.489522 0.751061 0.301801 0.097(10) Uiso 1 1 calc R . . . . C33 C 0.29398(8) 0.7860(2) 0.13542(12) 0.0620(6) Uani 1 1 d . . . . . H33 H 0.267714 0.788357 0.108392 0.073(8) Uiso 1 1 calc R . . . . C34 C 0.33037(9) 0.8490(3) 0.11269(13) 0.0692(7) Uani 1 1 d . . . . . C35 C 0.34228(10) 0.8332(3) 0.04980(15) 0.0880(10) Uani 1 1 d . . . . . C36 C 0.37561(13) 0.8925(4) 0.0287(2) 0.1122(14) Uani 1 1 d . . . . . H36 H 0.382965 0.880231 -0.013844 0.138(15) Uiso 1 1 calc R . . . . C37 C 0.39776(14) 0.9687(4) 0.0697(3) 0.1244(17) Uani 1 1 d . . . . . H37 H 0.420777 1.007875 0.055482 0.123(13) Uiso 1 1 calc R . . . . C38 C 0.38682(13) 0.9898(4) 0.1329(3) 0.1146(13) Uani 1 1 d . . . . . H38 H 0.402194 1.043386 0.160559 0.144(17) Uiso 1 1 calc R . . . . C39 C 0.35271(10) 0.9303(3) 0.15470(19) 0.0882(9) Uani 1 1 d . . . . . H39 H 0.344855 0.944411 0.196710 0.061(8) 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 Cl1 0.1436(9) 0.0956(7) 0.1366(9) -0.0268(6) 0.0423(7) -0.0416(6) Cl2 0.0681(5) 0.1373(8) 0.1426(8) -0.0314(7) -0.0080(5) 0.0300(5) Cl3 0.0820(5) 0.1177(7) 0.1141(7) -0.0505(5) 0.0030(5) 0.0361(5) Cl4 0.1297(8) 0.1786(11) 0.0623(5) -0.0010(6) 0.0174(5) 0.0068(7) O1 0.1035(15) 0.0655(12) 0.0833(13) -0.0180(10) 0.0220(11) -0.0195(11) O2 0.0771(12) 0.0675(11) 0.0614(10) -0.0056(9) 0.0123(9) 0.0221(9) O3 0.0778(12) 0.0654(12) 0.0959(14) 0.0302(11) 0.0059(10) 0.0078(10) N1 0.0544(11) 0.0525(11) 0.0424(10) 0.0016(8) 0.0062(8) 0.0093(9) C1 0.0819(19) 0.0701(17) 0.0570(15) 0.0081(13) 0.0240(13) 0.0201(15) C2 0.090(2) 0.0690(18) 0.093(2) 0.0139(16) 0.0349(17) 0.0126(16) C3 0.113(3) 0.093(3) 0.138(4) 0.037(3) 0.067(3) 0.021(2) C4 0.141(4) 0.121(4) 0.119(4) 0.049(3) 0.081(3) 0.060(3) C5 0.175(4) 0.130(4) 0.070(2) 0.018(2) 0.059(3) 0.050(3) C6 0.127(3) 0.104(3) 0.0580(18) 0.0010(17) 0.0360(18) 0.016(2) C7 0.0798(18) 0.0617(16) 0.0471(13) -0.0061(12) 0.0136(12) 0.0047(14) C8 0.095(2) 0.0666(17) 0.0514(15) -0.0164(13) 0.0174(14) -0.0038(15) C9 0.0734(16) 0.0529(14) 0.0540(14) -0.0069(11) 0.0095(12) -0.0004(13) C10 0.0631(14) 0.0487(13) 0.0426(12) -0.0012(10) 0.0102(10) -0.0026(11) C11 0.0646(15) 0.0488(13) 0.0430(12) 0.0015(10) 0.0115(11) 0.0055(11) C12 0.0499(13) 0.0497(13) 0.0462(12) 0.0002(10) 0.0089(10) 0.0015(10) C13 0.0495(12) 0.0495(12) 0.0451(12) -0.0004(10) 0.0092(10) -0.0004(10) C14 0.0524(13) 0.0504(13) 0.0437(12) 0.0024(10) 0.0068(10) -0.0036(10) C15 0.0561(14) 0.0561(14) 0.0458(12) 0.0024(11) 0.0059(10) 0.0116(11) C16 0.0635(15) 0.0496(13) 0.0522(13) 0.0015(11) 0.0056(11) 0.0068(11) C17 0.0579(14) 0.0499(13) 0.0463(12) 0.0000(10) 0.0103(10) 0.0025(11) C18 0.0616(15) 0.0492(14) 0.0564(14) -0.0051(11) 0.0080(11) 0.0010(12) C19 0.0717(18) 0.0590(16) 0.0706(17) -0.0086(13) 0.0101(13) 0.0129(14) C20 0.0611(16) 0.080(2) 0.0680(17) -0.0127(14) 0.0076(13) 0.0118(14) C21 0.0618(17) 0.0736(19) 0.0791(18) -0.0152(15) 0.0120(14) -0.0102(15) C22 0.0696(17) 0.0487(15) 0.0723(17) -0.0026(12) 0.0145(13) -0.0004(12) C23 0.0558(14) 0.0710(17) 0.0558(14) -0.0131(12) -0.0021(12) 0.0062(12) C24 0.0649(16) 0.0777(18) 0.0655(16) -0.0285(14) 0.0035(13) 0.0060(14) C25 0.0570(15) 0.0683(16) 0.0692(16) -0.0190(13) 0.0074(12) 0.0083(12) C26 0.0504(14) 0.0628(15) 0.0597(14) -0.0054(12) 0.0040(11) 0.0032(11) C27 0.0599(15) 0.0604(15) 0.0527(14) -0.0081(11) 0.0054(11) -0.0003(12) C28 0.083(2) 0.096(2) 0.0660(18) 0.0131(16) -0.0027(16) -0.0059(17) C29 0.117(3) 0.124(3) 0.074(2) 0.013(2) -0.026(2) 0.000(2) C30 0.089(3) 0.145(4) 0.098(3) -0.022(3) -0.022(2) 0.002(3) C31 0.070(2) 0.150(3) 0.097(3) -0.036(2) 0.006(2) -0.021(2) C32 0.0681(18) 0.116(3) 0.0646(18) -0.0147(17) 0.0053(14) -0.0158(17) C33 0.0600(15) 0.0720(17) 0.0533(14) 0.0069(12) 0.0049(12) 0.0126(13) C34 0.0625(16) 0.0831(19) 0.0624(16) 0.0265(15) 0.0101(13) 0.0173(15) C35 0.0760(19) 0.119(3) 0.0721(19) 0.0421(18) 0.0198(16) 0.0250(18) C36 0.087(3) 0.152(4) 0.103(3) 0.061(3) 0.031(2) 0.022(3) C37 0.089(3) 0.147(4) 0.142(4) 0.085(3) 0.032(3) 0.006(3) C38 0.103(3) 0.100(3) 0.137(4) 0.045(3) -0.001(3) -0.019(2) C39 0.087(2) 0.085(2) 0.092(2) 0.0318(19) 0.0079(18) -0.0041(18) 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' Cl Cl 0.1484 0.1585 '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 _geom_angle_publ_flag C11 N1 C12 123.58(19) . . ? C11 N1 C15 114.91(18) . . ? C12 N1 C15 121.32(18) . . ? C2 C1 C6 116.6(3) . . ? C2 C1 C7 122.0(3) . . ? C6 C1 C7 121.4(3) . . ? C1 C2 Cl1 119.5(2) . . ? C1 C2 C3 121.7(4) . . ? C3 C2 Cl1 118.8(3) . . ? C2 C3 H3 120.2 . . ? C4 C3 C2 119.5(4) . . ? C4 C3 H3 120.2 . . ? C3 C4 H4 119.8 . . ? C5 C4 C3 120.5(4) . . ? C5 C4 H4 119.8 . . ? C4 C5 H5 119.8 . . ? C4 C5 C6 120.5(4) . . ? C6 C5 H5 119.8 . . ? C1 C6 H6 119.4 . . ? C5 C6 C1 121.3(4) . . ? C5 C6 H6 119.4 . . ? C1 C7 H7 116.8 . . ? C8 C7 C1 126.5(2) . . ? C8 C7 H7 116.8 . . ? C7 C8 H8 117.6 . . ? C7 C8 C9 124.9(2) . . ? C9 C8 H8 117.6 . . ? O1 C9 C8 121.4(2) . . ? O1 C9 C10 119.6(2) . . ? C8 C9 C10 118.9(2) . . ? C11 C10 C9 114.3(2) . . ? C14 C10 C9 123.3(2) . . ? C14 C10 C11 122.0(2) . . ? O2 C11 N1 119.4(2) . . ? O2 C11 C10 123.8(2) . . ? N1 C11 C10 116.8(2) . . ? N1 C12 C13 118.78(19) . . ? C23 C12 N1 121.2(2) . . ? C23 C12 C13 120.1(2) . . ? C12 C13 C14 119.35(19) . . ? C12 C13 C26 118.3(2) . . ? C26 C13 C14 122.3(2) . . ? C10 C14 C13 119.2(2) . . ? C10 C14 C27 120.0(2) . . ? C13 C14 C27 120.7(2) . . ? N1 C15 C16 113.60(19) . . ? C33 C15 N1 120.9(2) . . ? C33 C15 C16 125.4(2) . . ? O3 C16 C15 118.9(2) . . ? O3 C16 C17 121.7(2) . . ? C17 C16 C15 119.4(2) . . ? C18 C17 C16 121.3(2) . . ? C22 C17 C16 119.2(2) . . ? C22 C17 C18 119.5(2) . . ? C17 C18 H18 120.0 . . ? C19 C18 C17 120.0(2) . . ? C19 C18 H18 120.0 . . ? C18 C19 H19 120.3 . . ? C20 C19 C18 119.4(3) . . ? C20 C19 H19 120.3 . . ? C19 C20 Cl2 119.5(2) . . ? C19 C20 C21 121.6(3) . . ? C21 C20 Cl2 118.9(2) . . ? C20 C21 H21 120.5 . . ? C20 C21 C22 118.9(3) . . ? C22 C21 H21 120.5 . . ? C17 C22 H22 119.7 . . ? C21 C22 C17 120.5(2) . . ? C21 C22 H22 119.7 . . ? C12 C23 H23 119.8 . . ? C24 C23 C12 120.3(2) . . ? C24 C23 H23 119.8 . . ? C23 C24 H24 119.9 . . ? C23 C24 C25 120.1(2) . . ? C25 C24 H24 119.9 . . ? C24 C25 Cl3 119.09(19) . . ? C26 C25 Cl3 120.0(2) . . ? C26 C25 C24 120.9(2) . . ? C13 C26 H26 119.8 . . ? C25 C26 C13 120.4(2) . . ? C25 C26 H26 119.8 . . ? C28 C27 C14 121.4(2) . . ? C32 C27 C14 120.2(2) . . ? C32 C27 C28 118.3(3) . . ? C27 C28 H28 120.0 . . ? C27 C28 C29 120.0(3) . . ? C29 C28 H28 120.0 . . ? C28 C29 H29 119.9 . . ? C30 C29 C28 120.2(4) . . ? C30 C29 H29 119.9 . . ? C29 C30 H30 119.8 . . ? C31 C30 C29 120.3(4) . . ? C31 C30 H30 119.8 . . ? C30 C31 H31 120.1 . . ? C30 C31 C32 119.8(4) . . ? C32 C31 H31 120.1 . . ? C27 C32 C31 121.4(3) . . ? C27 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C15 C33 H33 117.6 . . ? C15 C33 C34 124.8(2) . . ? C34 C33 H33 117.6 . . ? C35 C34 C33 122.0(3) . . ? C35 C34 C39 118.5(3) . . ? C39 C34 C33 119.5(3) . . ? C34 C35 Cl4 119.3(3) . . ? C36 C35 Cl4 118.8(3) . . ? C36 C35 C34 121.9(4) . . ? C35 C36 H36 120.2 . . ? C37 C36 C35 119.6(4) . . ? C37 C36 H36 120.2 . . ? C36 C37 H37 119.4 . . ? C36 C37 C38 121.2(4) . . ? C38 C37 H37 119.4 . . ? C37 C38 H38 120.2 . . ? C37 C38 C39 119.6(4) . . ? C39 C38 H38 120.2 . . ? C34 C39 H39 120.4 . . ? C38 C39 C34 119.3(4) . . ? C38 C39 H39 120.4 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C2 1.729(4) . ? Cl2 C20 1.738(3) . ? Cl3 C25 1.735(2) . ? Cl4 C35 1.727(4) . ? O1 C9 1.216(3) . ? O2 C11 1.231(3) . ? O3 C16 1.214(3) . ? N1 C11 1.377(3) . ? N1 C12 1.396(3) . ? N1 C15 1.441(3) . ? C1 C2 1.378(4) . ? C1 C6 1.394(4) . ? C1 C7 1.463(4) . ? C2 C3 1.388(5) . ? C3 H3 0.9300 . ? C3 C4 1.353(6) . ? C4 H4 0.9300 . ? C4 C5 1.349(6) . ? C5 H5 0.9300 . ? C5 C6 1.370(5) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.317(4) . ? C8 H8 0.9300 . ? C8 C9 1.457(4) . ? C9 C10 1.508(3) . ? C10 C11 1.443(3) . ? C10 C14 1.359(3) . ? C12 C13 1.402(3) . ? C12 C23 1.392(3) . ? C13 C14 1.451(3) . ? C13 C26 1.403(3) . ? C14 C27 1.492(3) . ? C15 C16 1.490(3) . ? C15 C33 1.323(3) . ? C16 C17 1.484(3) . ? C17 C18 1.386(3) . ? C17 C22 1.382(3) . ? C18 H18 0.9300 . ? C18 C19 1.380(3) . ? C19 H19 0.9300 . ? C19 C20 1.366(4) . ? C20 C21 1.374(4) . ? C21 H21 0.9300 . ? C21 C22 1.378(4) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C23 C24 1.365(3) . ? C24 H24 0.9300 . ? C24 C25 1.378(4) . ? C25 C26 1.367(3) . ? C26 H26 0.9300 . ? C27 C28 1.375(4) . ? C27 C32 1.371(4) . ? C28 H28 0.9300 . ? C28 C29 1.397(4) . ? C29 H29 0.9300 . ? C29 C30 1.360(5) . ? C30 H30 0.9300 . ? C30 C31 1.347(5) . ? C31 H31 0.9300 . ? C31 C32 1.385(4) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C33 C34 1.478(4) . ? C34 C35 1.385(4) . ? C34 C39 1.399(4) . ? C35 C36 1.366(5) . ? C36 H36 0.9300 . ? C36 C37 1.347(6) . ? C37 H37 0.9300 . ? C37 C38 1.390(6) . ? C38 H38 0.9300 . ? C38 C39 1.392(5) . ? C39 H39 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl1 C2 C3 C4 -177.7(3) . . . . ? Cl2 C20 C21 C22 177.6(2) . . . . ? Cl3 C25 C26 C13 179.89(19) . . . . ? Cl4 C35 C36 C37 -178.1(3) . . . . ? O1 C9 C10 C11 -101.6(3) . . . . ? O1 C9 C10 C14 72.5(3) . . . . ? O3 C16 C17 C18 140.8(3) . . . . ? O3 C16 C17 C22 -35.6(3) . . . . ? N1 C12 C13 C14 1.3(3) . . . . ? N1 C12 C13 C26 178.5(2) . . . . ? N1 C12 C23 C24 -179.3(2) . . . . ? N1 C15 C16 O3 -25.5(3) . . . . ? N1 C15 C16 C17 155.32(19) . . . . ? N1 C15 C33 C34 -5.2(4) . . . . ? C1 C2 C3 C4 0.3(5) . . . . ? C1 C7 C8 C9 -179.6(3) . . . . ? C2 C1 C6 C5 -0.2(5) . . . . ? C2 C1 C7 C8 170.2(3) . . . . ? C2 C3 C4 C5 0.5(6) . . . . ? C3 C4 C5 C6 -1.1(6) . . . . ? C4 C5 C6 C1 1.0(6) . . . . ? C6 C1 C2 Cl1 177.5(2) . . . . ? C6 C1 C2 C3 -0.4(4) . . . . ? C6 C1 C7 C8 -10.1(4) . . . . ? C7 C1 C2 Cl1 -2.7(4) . . . . ? C7 C1 C2 C3 179.4(3) . . . . ? C7 C1 C6 C5 180.0(3) . . . . ? C7 C8 C9 O1 179.3(3) . . . . ? C7 C8 C9 C10 1.1(4) . . . . ? C8 C9 C10 C11 76.6(3) . . . . ? C8 C9 C10 C14 -109.3(3) . . . . ? C9 C10 C11 O2 -2.2(3) . . . . ? C9 C10 C11 N1 174.7(2) . . . . ? C9 C10 C14 C13 -177.1(2) . . . . ? C9 C10 C14 C27 1.7(3) . . . . ? C10 C14 C27 C28 64.1(3) . . . . ? C10 C14 C27 C32 -112.4(3) . . . . ? C11 N1 C12 C13 -4.4(3) . . . . ? C11 N1 C12 C23 175.6(2) . . . . ? C11 N1 C15 C16 -75.2(2) . . . . ? C11 N1 C15 C33 108.5(3) . . . . ? C11 C10 C14 C13 -3.5(3) . . . . ? C11 C10 C14 C27 175.3(2) . . . . ? C12 N1 C11 O2 -179.4(2) . . . . ? C12 N1 C11 C10 3.5(3) . . . . ? C12 N1 C15 C16 100.0(2) . . . . ? C12 N1 C15 C33 -76.3(3) . . . . ? C12 C13 C14 C10 2.5(3) . . . . ? C12 C13 C14 C27 -176.3(2) . . . . ? C12 C13 C26 C25 1.4(3) . . . . ? C12 C23 C24 C25 0.3(4) . . . . ? C13 C12 C23 C24 0.7(4) . . . . ? C13 C14 C27 C28 -117.1(3) . . . . ? C13 C14 C27 C32 66.4(3) . . . . ? C14 C10 C11 O2 -176.3(2) . . . . ? C14 C10 C11 N1 0.6(3) . . . . ? C14 C13 C26 C25 178.5(2) . . . . ? C14 C27 C28 C29 -175.8(3) . . . . ? C14 C27 C32 C31 177.1(3) . . . . ? C15 N1 C11 O2 -4.4(3) . . . . ? C15 N1 C11 C10 178.53(19) . . . . ? C15 N1 C12 C13 -179.2(2) . . . . ? C15 N1 C12 C23 0.9(3) . . . . ? C15 C16 C17 C18 -40.1(3) . . . . ? C15 C16 C17 C22 143.5(2) . . . . ? C15 C33 C34 C35 127.8(3) . . . . ? C15 C33 C34 C39 -54.5(4) . . . . ? C16 C15 C33 C34 179.0(2) . . . . ? C16 C17 C18 C19 -177.2(2) . . . . ? C16 C17 C22 C21 178.7(2) . . . . ? C17 C18 C19 C20 -1.5(4) . . . . ? C18 C17 C22 C21 2.2(4) . . . . ? C18 C19 C20 Cl2 -176.2(2) . . . . ? C18 C19 C20 C21 2.5(4) . . . . ? C19 C20 C21 C22 -1.1(4) . . . . ? C20 C21 C22 C17 -1.3(4) . . . . ? C22 C17 C18 C19 -0.8(4) . . . . ? C23 C12 C13 C14 -178.7(2) . . . . ? C23 C12 C13 C26 -1.5(3) . . . . ? C23 C24 C25 Cl3 179.2(2) . . . . ? C23 C24 C25 C26 -0.4(4) . . . . ? C24 C25 C26 C13 -0.4(4) . . . . ? C26 C13 C14 C10 -174.6(2) . . . . ? C26 C13 C14 C27 6.6(3) . . . . ? C27 C28 C29 C30 -1.3(6) . . . . ? C28 C27 C32 C31 0.5(5) . . . . ? C28 C29 C30 C31 0.6(7) . . . . ? C29 C30 C31 C32 0.6(6) . . . . ? C30 C31 C32 C27 -1.2(6) . . . . ? C32 C27 C28 C29 0.7(5) . . . . ? C33 C15 C16 O3 150.5(3) . . . . ? C33 C15 C16 C17 -28.6(4) . . . . ? C33 C34 C35 Cl4 -2.6(4) . . . . ? C33 C34 C35 C36 179.3(3) . . . . ? C33 C34 C39 C38 -179.7(3) . . . . ? C34 C35 C36 C37 0.0(5) . . . . ? C35 C34 C39 C38 -1.9(4) . . . . ? C35 C36 C37 C38 -1.2(6) . . . . ? C36 C37 C38 C39 0.8(6) . . . . ? C37 C38 C39 C34 0.8(5) . . . . ? C39 C34 C35 Cl4 179.7(2) . . . . ? C39 C34 C35 C36 1.6(4) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.500 -0.610 502.7 52.3 '5 H2O' 2 0.121 -0.032 0.024 17.9 0.0 ? 3 0.121 0.032 0.524 17.9 0.0 ? 4 0.379 0.468 0.476 17.9 0.0 ? 5 0.379 0.532 0.976 17.9 0.0 ? 6 0.500 0.000 -0.627 502.7 52.3 '5 H2O' 7 0.621 0.468 0.024 17.9 0.0 ? 8 0.621 0.532 0.524 17.9 0.0 ? 9 0.879 0.032 -0.024 17.9 0.0 ? 10 0.879 -0.032 0.476 17.9 0.0 ?