#------------------------------------------------------------------------------ #$Date: 2022-07-07 00:47:38 +0200 (Thu, 07 Jul 2022) $ #$Revision: 276712 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022644.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_2022644 loop_ _publ_author_name 'Khairuanuar, Nadia Liyana' 'Crouse, Karen A.' 'Kwong, Huey Chong' 'Tan, Sang Loon' 'Tiekink, Edward R. T.' _publ_section_title ; 4-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate: crystal structure, Hirshfeld surface analysis and computational study ; _journal_coden_ASTM ACSECI _journal_coeditor_code HB7919 _journal_issue 7 _journal_name_full ; Acta Crystallographica, Section E: Crystallographic Communications ; _journal_page_first 990 _journal_page_last 997 _journal_paper_doi 10.1107/S2056989020007070 _journal_volume 76 _journal_year 2020 _chemical_formula_iupac '2C15 H14 N2 O2 S2, C H Cl3' _chemical_formula_moiety '2(C15 H14 N2 O2 S2), C H Cl3' _chemical_formula_sum 'C31 H29 Cl3 N4 O4 S4' _chemical_formula_weight 756.17 _chemical_name_systematic '4-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 68.712(5) _cell_angle_beta 74.217(5) _cell_angle_gamma 76.098(5) _cell_formula_units_Z 2 _cell_length_a 9.3193(5) _cell_length_b 12.7525(7) _cell_length_c 15.7294(8) _cell_measurement_reflns_used 9024 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 73.3197 _cell_measurement_theta_min 3.0776 _cell_volume 1655.12(17) _computing_cell_refinement 'CrysAlis RED (Oxford Diffraction, 2006)' _computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2006)' _computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2006)' _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/4 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 16.1952 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_unetI/netI 0.0303 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 24002 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 73.472 _diffrn_reflns_theta_min 3.080 _exptl_absorpt_coefficient_mu 5.234 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.76581 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis RED; Oxford Diffraction, 2006) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.517 _exptl_crystal_description prism _exptl_crystal_F_000 780 _exptl_crystal_size_max 0.114 _exptl_crystal_size_mid 0.089 _exptl_crystal_size_min 0.033 _refine_diff_density_max 1.044 _refine_diff_density_min -1.218 _refine_diff_density_rms 0.077 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 461 _refine_ls_number_reflns 6572 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0627 _refine_ls_R_factor_gt 0.0506 _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^)+(0.0674P)^2^+2.3512P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1271 _refine_ls_wR_factor_ref 0.1362 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5466 _reflns_number_total 6572 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb7919sup1.cif _cod_data_source_block I _cod_original_cell_volume 1655.13(17) _cod_database_code 2022644 _publcif_datablock.id {bd0b2012-7d0e-400e-9f98-5975b283b8fe} _shelx_shelxl_version_number 2018/3 _iucr_geom_hbonds_special_details ; Cg1 and Cg2 are the centroids of the (C10--C15) and (C25--C30) rings, respectively. ; _geom_extra_table_head_d ; The percentage contributions of interatomic contacts to the Hirshfeld surface for (I) and for the S1- and S3-molecules ; _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 0.587 _shelx_estimated_absorpt_t_max 0.846 _shelx_res_file ; TITL sb shelx.res created by SHELXL-2018/3 at 11:03:24 on 10-Feb-2020 CELL 1.54178 9.3193 12.7525 15.7294 68.712 74.217 76.098 ZERR 2.00 0.0005 0.0007 0.0008 0.005 0.005 0.005 LATT 1 SFAC C H N O S CL UNIT 62 58 8 8 8 6 MERG 2 FMAP 2 PLAN 10 ACTA BOND $H CONF EXYZ C31 C31' EADP C31 C31' DFIX 1.76 0.02 C31 Cl1 C31 Cl2 C31 Cl3 DFIX 1.76 0.02 C31' Cl1' C31' Cl2' C31' Cl3' DFIX 0.88 0.01 N1 H1n N3 H3n DFIX 0.84 0.01 O1 H1o TEMP -173 SIZE 0.033 0.089 0.114 L.S. 36 WGHT 0.067400 2.351200 FVAR 0.28609 0.49201 S1 5 0.250895 0.295056 0.047949 11.00000 0.03588 0.02590 = 0.02152 -0.00879 -0.01301 -0.00552 S2 5 0.319641 0.202195 0.242836 11.00000 0.03224 0.02328 = 0.02030 -0.00550 -0.01091 -0.00480 O1 4 0.474212 0.345050 0.362555 11.00000 0.03266 0.02130 = 0.02080 -0.00397 -0.01199 -0.00840 H1O 2 0.440885 0.341886 0.319508 11.00000 -1.50000 O2 4 0.706819 0.592230 0.426602 11.00000 0.03221 0.02377 = 0.02294 -0.00603 -0.01207 -0.00746 H2O 2 0.718935 0.537555 0.467457 11.00000 -1.50000 N1 3 0.345946 0.406377 0.127436 11.00000 0.02572 0.02328 = 0.01807 -0.00609 -0.00896 -0.00345 H1N 2 0.334448 0.467363 0.078726 11.00000 -1.20000 N2 3 0.400178 0.415868 0.197066 11.00000 0.02118 0.02358 = 0.01926 -0.00860 -0.00792 -0.00204 C1 1 0.307000 0.309186 0.135574 11.00000 0.02128 0.02328 = 0.01878 -0.00710 -0.00556 -0.00187 C2 1 0.452277 0.508483 0.178306 11.00000 0.02209 0.02263 = 0.01631 -0.00494 -0.00498 -0.00167 AFIX 43 H2 2 0.449270 0.565398 0.119382 11.00000 -1.20000 AFIX 0 C3 1 0.514949 0.527619 0.244674 11.00000 0.01902 0.02140 = 0.01795 -0.00763 -0.00436 -0.00234 C4 1 0.525047 0.445668 0.333412 11.00000 0.01768 0.01727 = 0.01995 -0.00611 -0.00432 -0.00098 C5 1 0.587770 0.467752 0.394520 11.00000 0.02315 0.01808 = 0.01698 -0.00424 -0.00723 -0.00070 AFIX 43 H5 2 0.592987 0.413031 0.454159 11.00000 -1.20000 AFIX 0 C6 1 0.642833 0.568835 0.369363 11.00000 0.01820 0.02258 = 0.02091 -0.00951 -0.00436 -0.00168 C7 1 0.632160 0.652556 0.282265 11.00000 0.02618 0.01811 = 0.02252 -0.00589 -0.00531 -0.00621 AFIX 43 H7 2 0.667601 0.722731 0.265441 11.00000 -1.20000 AFIX 0 C8 1 0.569122 0.630274 0.222062 11.00000 0.02515 0.02058 = 0.01702 -0.00280 -0.00430 -0.00470 AFIX 43 H8 2 0.562034 0.686290 0.163188 11.00000 -1.20000 AFIX 0 C9 1 0.266229 0.083601 0.227019 11.00000 0.03788 0.02371 = 0.02884 -0.00675 -0.01502 -0.00702 AFIX 23 H9A 2 0.166479 0.106817 0.209163 11.00000 -1.20000 H9B 2 0.341362 0.059511 0.176822 11.00000 -1.20000 AFIX 0 C10 1 0.259366 -0.013764 0.317777 11.00000 0.02999 0.02035 = 0.02738 -0.00873 -0.01135 -0.00556 C11 1 0.121577 -0.031575 0.379357 11.00000 0.02413 0.03043 = 0.03448 -0.01332 -0.01259 -0.00153 AFIX 43 H11 2 0.031362 0.016945 0.363684 11.00000 -1.20000 AFIX 0 C12 1 0.115335 -0.119547 0.463244 11.00000 0.02416 0.03217 = 0.03347 -0.01440 -0.00427 -0.00891 AFIX 43 H12 2 0.020831 -0.131504 0.504563 11.00000 -1.20000 AFIX 0 C13 1 0.246665 -0.190339 0.487193 11.00000 0.03041 0.01933 = 0.02717 -0.00705 -0.00732 -0.00717 AFIX 43 H13 2 0.242045 -0.249847 0.545235 11.00000 -1.20000 AFIX 0 C14 1 0.385109 -0.174185 0.426216 11.00000 0.02415 0.02082 = 0.03209 -0.00905 -0.00970 -0.00132 AFIX 43 H14 2 0.474899 -0.223164 0.442161 11.00000 -1.20000 AFIX 0 C15 1 0.391372 -0.086313 0.342125 11.00000 0.02355 0.02493 = 0.02798 -0.00873 -0.00470 -0.00680 AFIX 43 H15 2 0.485897 -0.075124 0.300618 11.00000 -1.20000 AFIX 0 S3 5 0.732528 0.344815 0.032935 11.00000 0.03015 0.02698 = 0.01957 -0.00773 -0.01046 -0.00825 S4 5 0.839462 0.241090 0.215562 11.00000 0.02836 0.02387 = 0.02110 -0.00434 -0.01056 -0.01009 O3 4 0.987944 0.373674 0.341665 11.00000 0.03428 0.02526 = 0.02146 -0.00463 -0.01018 -0.01169 H3O 2 0.959681 0.372441 0.299920 11.00000 -1.50000 O4 4 1.209837 0.603943 0.426047 11.00000 0.03409 0.02525 = 0.02791 -0.00970 -0.01582 -0.00560 H4O 2 1.225134 0.662731 0.415194 11.00000 -1.50000 N3 3 0.858971 0.448456 0.104353 11.00000 0.02586 0.02217 = 0.01728 -0.00511 -0.00789 -0.00733 H3N 2 0.836876 0.511362 0.059937 11.00000 -1.20000 N4 3 0.920018 0.452250 0.173418 11.00000 0.02129 0.02496 = 0.01843 -0.00820 -0.00657 -0.00493 C16 1 0.811161 0.352968 0.113785 11.00000 0.01948 0.02161 = 0.01806 -0.00621 -0.00461 -0.00318 C17 1 0.965710 0.545908 0.160178 11.00000 0.01965 0.02090 = 0.01776 -0.00556 -0.00462 -0.00316 AFIX 43 H17 2 0.957185 0.607260 0.104159 11.00000 -1.20000 AFIX 0 C18 1 1.029653 0.559052 0.229151 11.00000 0.01690 0.02211 = 0.01871 -0.00768 -0.00353 -0.00249 C19 1 1.038599 0.473687 0.316324 11.00000 0.01797 0.02163 = 0.02076 -0.00908 -0.00418 -0.00304 C20 1 1.099591 0.491266 0.380463 11.00000 0.02239 0.02277 = 0.01728 -0.00590 -0.00565 -0.00203 AFIX 43 H20 2 1.105178 0.433873 0.438900 11.00000 -1.20000 AFIX 0 C21 1 1.152099 0.592011 0.359418 11.00000 0.01809 0.02507 = 0.02210 -0.01199 -0.00763 -0.00019 C22 1 1.145821 0.678079 0.273435 11.00000 0.02176 0.02090 = 0.02492 -0.00908 -0.00600 -0.00465 AFIX 43 H22 2 1.182843 0.747006 0.259188 11.00000 -1.20000 AFIX 0 C23 1 1.084675 0.660286 0.210116 11.00000 0.02288 0.02277 = 0.01995 -0.00628 -0.00657 -0.00341 AFIX 43 H23 2 1.079627 0.718240 0.151889 11.00000 -1.20000 AFIX 0 C24 1 0.751878 0.132468 0.207744 11.00000 0.03007 0.02460 = 0.02692 -0.00923 -0.00959 -0.00968 AFIX 23 H24A 2 0.646424 0.163586 0.200085 11.00000 -1.20000 H24B 2 0.808039 0.107821 0.153245 11.00000 -1.20000 AFIX 0 C25 1 0.754703 0.032743 0.296187 11.00000 0.02054 0.02405 = 0.02689 -0.00744 -0.00769 -0.00821 C26 1 0.822705 -0.076563 0.292985 11.00000 0.02351 0.02961 = 0.03222 -0.01500 -0.00431 -0.00835 AFIX 43 H26 2 0.871663 -0.087477 0.234705 11.00000 -1.20000 AFIX 0 C27 1 0.819396 -0.169169 0.374006 11.00000 0.02214 0.02075 = 0.04276 -0.01163 -0.00527 -0.00369 AFIX 43 H27 2 0.863323 -0.243353 0.370793 11.00000 -1.20000 AFIX 0 C28 1 0.752229 -0.153740 0.459542 11.00000 0.02394 0.02334 = 0.03294 -0.00093 -0.00602 -0.00684 AFIX 43 H28 2 0.750406 -0.217124 0.515075 11.00000 -1.20000 AFIX 0 C29 1 0.687621 -0.045391 0.463836 11.00000 0.02402 0.02959 = 0.02654 -0.00883 -0.00385 -0.00682 AFIX 43 H29 2 0.643968 -0.034434 0.522644 11.00000 -1.20000 AFIX 0 C30 1 0.686245 0.047499 0.382576 11.00000 0.02170 0.02182 = 0.03005 -0.00990 -0.00736 -0.00482 AFIX 43 H30 2 0.638612 0.121017 0.385989 11.00000 -1.20000 AFIX 0 PART 1 C31 1 0.727496 0.968399 -0.008905 10.50000 0.04477 0.05080 = 0.03489 -0.01809 -0.00819 -0.01653 AFIX 13 H31 2 0.665510 0.932384 -0.030137 10.50000 -1.20000 AFIX 0 CL1 6 0.878993 1.016339 -0.101821 10.50000 0.06498 0.05265 = 0.05323 -0.02466 0.01875 -0.03388 CL2 6 0.614355 1.098555 0.012766 10.50000 0.05741 0.05466 = 0.08671 -0.04673 0.00093 -0.01566 CL3 6 0.781651 0.876233 0.087097 10.50000 0.11715 0.06248 = 0.04131 0.00997 -0.04603 -0.04875 PART 2 C31' 1 0.727496 0.968399 -0.008905 10.50000 0.04477 0.05080 = 0.03489 -0.01809 -0.00819 -0.01653 AFIX 13 H31' 2 0.685078 0.921358 -0.032073 10.50000 -1.20000 AFIX 0 CL1' 6 0.698936 1.098699 -0.078214 10.50000 0.26153 0.05352 = 0.04603 0.01018 -0.04333 -0.08366 CL2' 6 0.630024 0.949796 0.108088 10.50000 0.06702 0.06056 = 0.02896 -0.01607 -0.00977 -0.01034 CL3' 6 0.920168 0.899546 -0.001139 10.50000 0.04258 0.20944 = 0.13200 -0.11469 -0.01216 -0.02217 PART 0 HKLF 4 REM sb REM wR2 = 0.1362, GooF = S = 1.031, Restrained GooF = 1.037 for all data REM R1 = 0.0506 for 5466 Fo > 4sig(Fo) and 0.0627 for all 6572 data REM 461 parameters refined using 9 restraints END WGHT 0.0663 2.4695 REM Highest difference peak 1.044, deepest hole -1.218, 1-sigma level 0.077 Q1 1 0.9082 0.9864 -0.0316 11.00000 0.05 1.04 Q2 1 0.6252 1.1085 -0.0794 11.00000 0.05 0.72 Q3 1 0.7584 1.0800 -0.0956 11.00000 0.05 0.71 Q4 1 0.7399 1.0864 -0.0720 11.00000 0.05 0.70 Q5 1 0.6154 1.0256 0.0744 11.00000 0.05 0.59 Q6 1 0.7280 0.9424 0.0976 11.00000 0.05 0.46 Q7 1 0.8212 0.2948 0.1547 11.00000 0.05 0.45 Q8 1 0.7834 0.3576 0.0666 11.00000 0.05 0.45 Q9 1 0.2998 0.2593 0.1827 11.00000 0.05 0.45 Q10 1 0.2998 0.3009 0.0862 11.00000 0.05 0.42 ; _shelx_res_checksum 45227 _shelx_hkl_file ; 0 0 1 126.13 2.58 0 0 -2 80.53 3.37 0 0 -2 72.22 3.59 0 0 2 76.55 2.38 0 0 -3 113.12 4.90 0 0 -3 108.37 5.24 0 0 3 114.10 3.56 0 0 -4 0.86 1.08 0 0 -4 1.55 1.59 0 0 4 1.11 0.62 0 0 -5 199.35 4.84 0 0 5 214.08 5.41 0 0 -5 195.69 4.23 0 0 -5 202.99 8.71 0 0 5 209.48 6.34 0 0 -5 190.44 9.22 0 0 -6 48.00 2.41 0 0 -6 47.03 1.94 0 0 6 49.85 3.15 0 0 6 51.17 2.00 0 0 -6 51.00 2.34 0 0 6 45.71 2.27 0 0 7 201.18 5.49 0 0 -7 209.21 4.92 0 0 7 203.13 4.94 0 0 -7 206.33 5.73 0 0 -8 29.44 2.25 0 0 -8 31.25 1.86 0 0 8 31.75 2.16 0 0 8 33.09 2.03 0 0 8 32.81 1.90 0 0 9 162.10 4.84 0 0 9 159.26 5.09 0 0 -9 158.75 5.68 0 0 9 160.55 5.76 0 0 -9 165.33 4.82 0 0 10 2.36 1.11 0 0 10 0.80 0.66 0 0 -10 -0.30 0.64 0 0 10 0.61 0.65 0 0 -10 -0.49 0.94 0 0 11 6.32 1.20 0 0 -11 6.11 1.11 0 0 11 5.99 1.47 0 0 11 6.18 1.17 0 0 12 51.90 3.03 0 0 12 49.48 3.15 0 0 12 49.81 3.51 0 0 -12 52.17 3.02 0 0 -13 0.87 0.71 0 0 -13 1.11 0.75 0 0 13 1.16 0.68 0 0 13 1.23 0.88 0 0 -13 1.37 0.74 0 0 -14 10.24 1.46 0 0 -14 6.39 1.34 0 0 -15 56.36 3.34 0 0 -15 56.32 3.15 0 0 -15 59.07 3.82 0 0 16 11.40 1.85 0 0 -16 9.10 1.28 0 0 -16 7.92 1.42 0 0 -17 0.79 0.86 0 0 -17 0.66 0.62 0 0 17 0.13 0.71 0 1 -17 2.05 0.82 0 -1 16 5.78 1.21 0 1 -16 4.52 1.14 0 1 -16 6.58 1.10 0 1 -15 7.65 1.58 0 -1 15 5.26 1.42 0 1 -15 8.12 1.24 0 1 -14 1.14 0.97 0 1 -14 2.05 0.89 0 1 -14 1.28 1.25 0 1 -13 47.35 2.97 0 -1 13 49.12 3.23 0 -1 13 49.08 2.95 0 1 -13 44.35 3.08 0 -1 12 2.21 0.87 0 -1 12 2.53 1.07 0 -1 12 2.00 0.92 0 1 -12 2.83 0.96 0 -1 11 81.50 4.03 0 -1 11 86.44 4.70 0 -1 11 84.22 3.83 0 1 -11 85.25 3.81 0 -1 10 464.83 10.80 0 -1 10 472.82 12.00 0 -1 10 467.18 10.31 0 1 -10 476.68 10.24 0 -1 9 273.82 6.91 0 1 -9 279.84 6.84 0 -1 9 267.62 7.22 0 1 -9 260.90 7.93 0 -1 9 265.10 8.08 0 -1 9 291.83 8.03 0 -1 8 28.99 2.32 0 1 -8 26.54 1.77 0 -1 8 26.41 2.27 0 1 -8 25.53 2.21 0 -1 8 24.95 1.74 0 1 -7 27.64 1.69 0 -1 7 28.84 2.19 0 -1 7 27.70 1.70 0 1 -7 28.96 2.13 0 1 -6 361.98 7.03 0 -1 6 350.39 8.53 0 -1 6 362.59 7.14 0 -1 6 365.85 8.05 0 1 -6 356.84 8.02 0 1 -5 179.31 8.79 0 1 -5 170.67 4.64 0 -1 5 169.12 4.67 0 -1 5 176.61 5.85 0 -1 5 182.95 4.07 0 1 -5 173.17 3.98 0 -1 5 174.30 5.09 0 -1 4 541.04 9.42 0 -1 4 564.54 13.66 0 1 -4 552.92 8.14 0 1 -4 525.08 14.44 0 1 -4 556.91 13.97 0 1 -4 553.32 8.94 0 -1 3 9.13 1.61 0 1 -3 6.85 1.64 0 1 -3 7.50 1.68 0 -1 3 7.84 0.73 0 -1 3 8.94 0.96 0 1 -2 1861.48 30.08 0 -1 2 1928.07 29.71 0 1 -1 262.36 5.79 0 -1 1 285.04 6.09 0 1 -1 275.79 6.01 0 1 0 111.90 3.14 0 1 0 105.43 2.95 0 1 0 116.69 2.71 0 -1 0 119.85 2.73 0 -1 -1 53.89 2.26 0 -1 -2 12.71 1.67 0 1 2 12.23 1.11 0 -1 -3 304.03 7.12 0 -1 -3 312.71 9.57 0 1 3 331.42 7.25 0 -1 -4 67.16 4.79 0 1 4 67.02 3.17 0 -1 -5 322.60 12.06 0 -1 -5 300.01 6.12 0 1 5 317.00 8.33 0 1 5 317.45 10.84 0 1 6 765.72 12.90 0 1 6 807.29 13.02 0 1 6 787.05 12.74 0 -1 -6 844.40 13.83 0 1 6 841.68 16.71 0 -1 -6 763.50 13.41 0 1 7 43.95 2.10 0 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0.78 0 -7 5 1.48 0.88 0 -7 4 3.71 1.10 0 -7 4 3.42 0.79 0 7 -4 3.64 1.07 0 7 -4 4.40 1.23 0 -7 3 41.72 2.43 0 -7 3 38.06 2.60 0 7 -3 40.99 2.83 0 7 -3 34.09 2.50 0 7 -3 37.92 2.34 0 7 -2 27.05 2.25 0 7 -2 21.54 2.02 0 7 -2 22.99 1.80 0 -7 2 21.92 1.97 0 -7 2 27.98 1.97 0 7 -1 -0.34 0.65 0 -7 1 0.08 1.80 0 7 -1 0.56 0.90 0 -7 1 0.03 0.73 0 -7 1 0.53 0.71 0 7 -1 0.40 0.78 0 7 0 29.23 2.33 0 7 0 30.13 1.93 0 -7 0 30.52 2.08 0 -7 0 28.56 2.00 0 7 0 31.82 2.27 0 -7 0 26.58 2.01 0 7 1 4.76 0.95 0 -7 -1 4.72 1.26 0 7 1 6.07 1.21 0 -7 -1 4.73 0.99 0 -7 -2 236.33 6.08 0 7 2 232.80 6.43 0 7 2 246.92 6.10 0 -7 -2 225.38 6.03 0 7 3 359.18 8.41 0 -7 -3 341.62 7.90 0 -7 -3 356.85 7.96 0 -7 -3 361.56 8.08 0 7 4 462.35 9.69 0 7 4 489.80 10.40 0 -7 -4 477.28 10.17 0 -7 -4 479.46 9.62 0 -7 -4 502.39 9.85 0 7 5 23.45 1.72 0 -7 -5 23.63 1.99 0 -7 -5 23.15 1.64 0 -7 -5 24.68 1.59 0 -7 -5 25.55 1.82 0 7 6 1.40 0.81 0 -7 -6 1.00 0.68 0 -7 -6 1.36 0.61 0 7 6 1.67 0.69 0 -7 -6 1.63 1.02 0 -7 -7 1.45 0.70 0 7 7 0.19 0.58 0 7 7 -0.11 0.68 0 -7 -7 1.24 0.89 0 -7 -7 0.68 0.77 0 7 8 293.45 7.32 0 -7 -8 289.30 8.04 0 -7 -8 280.85 8.16 0 7 8 290.27 7.40 0 -7 -9 6.23 1.42 0 7 9 5.64 0.99 0 7 9 5.21 1.05 0 -7 -9 5.48 1.22 0 7 10 0.33 0.70 0 -7 -10 -0.18 1.15 0 -7 -10 0.93 0.94 0 7 10 -0.04 0.74 0 7 11 56.84 3.15 0 -7 -11 56.74 3.68 0 -7 -11 55.68 3.76 0 7 11 60.71 3.27 0 -7 -12 1.82 1.13 0 7 12 0.35 0.68 0 -7 -12 2.25 1.15 0 7 12 -0.02 0.65 0 7 13 18.62 1.90 0 7 13 17.51 2.15 0 7 13 19.24 1.91 0 -7 -13 16.88 1.68 0 7 13 20.16 2.46 0 -7 -13 17.32 1.73 0 -7 -13 15.69 2.10 0 -7 -13 19.43 1.86 0 -7 -14 -1.18 0.75 0 -7 -14 0.19 0.65 0 7 14 1.07 1.04 0 7 14 0.83 1.27 0 7 15 50.05 3.43 0 -7 -15 52.27 2.83 0 7 15 47.39 3.17 0 7 16 26.33 2.19 0 -7 -16 27.36 2.15 0 7 16 26.68 2.42 0 7 17 9.72 1.23 0 -7 -17 8.59 1.19 0 7 17 11.37 1.65 0 7 18 1.20 0.79 0 -7 -18 0.08 0.55 0 8 -12 6.61 0.83 0 8 -11 0.04 0.70 0 8 -10 -0.09 0.87 0 8 -9 0.23 0.93 0 8 -9 -0.79 1.18 0 8 -8 2.51 0.87 0 8 -8 1.21 1.07 0 8 -8 3.67 1.28 0 8 -7 0.19 0.87 0 8 -7 0.61 0.94 0 8 -7 1.39 0.77 0 -8 7 0.24 0.78 0 8 -6 1.83 1.09 0 8 -6 2.40 1.02 0 8 -6 1.87 1.04 0 8 -6 -0.03 1.04 0 8 -5 0.47 0.83 0 -8 5 1.22 0.84 0 -8 4 10.12 1.53 0 -8 4 6.52 1.46 0 8 -4 10.35 1.71 0 -8 4 11.04 1.39 0 8 -4 11.78 1.74 0 8 -3 47.05 3.21 0 -8 3 43.24 2.94 0 8 -3 47.04 2.76 0 8 -3 39.87 2.92 0 -8 3 48.78 2.81 0 -8 2 61.21 3.14 0 -8 2 59.75 3.36 0 8 -2 59.45 3.51 0 8 -2 56.88 3.44 0 8 -2 55.63 2.98 0 -8 1 26.06 2.16 0 8 -1 19.83 2.11 0 8 -1 25.86 2.02 0 -8 1 24.40 2.07 0 -8 1 23.34 1.96 0 8 -1 26.38 2.33 0 8 0 14.78 1.76 0 8 0 15.09 1.52 0 -8 0 15.79 1.66 0 -8 0 15.20 1.62 0 -8 0 12.11 1.49 0 8 1 41.34 2.43 0 -8 -1 39.41 2.47 0 8 1 40.48 2.79 0 -8 -1 38.37 2.52 0 -8 -2 81.17 3.67 0 -8 -2 84.94 3.61 0 8 2 82.02 3.87 0 8 2 83.82 3.51 0 8 3 106.21 4.43 0 -8 -3 114.26 4.20 0 -8 -3 108.83 4.12 0 8 3 108.80 4.10 0 -8 -4 11.05 1.40 0 -8 -4 11.15 1.25 0 -8 -4 10.30 1.45 0 8 4 11.83 1.58 0 -8 -4 11.16 1.33 0 -8 -5 17.04 1.64 0 8 5 16.83 1.85 0 -8 -5 15.53 1.49 0 -8 -5 18.19 1.84 0 8 5 15.41 1.58 0 -8 -6 32.24 2.25 0 -8 -6 31.94 2.50 0 8 6 28.10 2.09 0 -8 -6 31.49 2.03 0 -8 -7 64.79 2.88 0 -8 -7 62.16 3.56 0 -8 -7 62.33 3.12 0 8 7 58.06 3.02 0 8 8 62.03 3.27 0 8 8 65.41 3.25 0 -8 -8 66.39 3.80 0 8 9 157.25 5.33 0 -8 -9 143.25 5.91 0 8 9 145.56 5.25 0 8 10 219.00 6.59 0 -8 -10 217.91 7.39 0 8 10 211.06 6.57 0 -8 -10 215.24 7.53 0 -8 -11 14.80 2.00 0 8 11 16.79 1.83 0 -8 -11 14.88 2.10 0 8 11 15.74 1.74 0 8 12 17.04 1.82 0 -8 -12 18.37 1.82 0 -8 -12 17.88 1.79 0 8 12 16.32 1.92 0 -8 -12 16.27 1.78 0 8 12 16.93 1.98 0 -8 -12 17.43 2.21 0 8 12 15.75 1.78 0 -8 -12 15.19 2.13 0 8 13 80.67 3.94 0 8 13 81.53 3.90 0 -8 -13 78.63 3.76 0 -8 -13 79.22 3.88 0 8 13 73.39 3.66 0 8 13 77.24 4.19 0 -8 -13 76.65 4.40 0 -8 -13 76.41 3.85 0 -8 -14 127.39 4.76 0 8 14 113.33 5.15 0 -8 -14 117.74 4.73 0 8 14 113.73 5.13 0 8 15 6.22 1.45 0 8 15 6.63 1.45 0 -8 -15 4.32 0.97 0 -8 -16 39.70 2.23 0 8 16 37.67 2.71 0 8 16 38.60 2.68 0 -8 -17 3.15 0.81 0 8 17 2.26 0.78 0 8 17 3.89 1.04 0 -8 -18 6.09 0.82 0 8 18 7.12 1.04 0 9 -10 3.21 0.83 0 9 -9 1.30 0.82 0 9 -8 4.67 1.18 0 9 -8 2.57 0.81 0 9 -7 -0.09 0.93 0 9 -7 0.98 0.76 0 9 -6 6.49 1.36 0 9 -6 6.91 1.29 0 -9 5 18.44 1.81 0 9 -5 23.50 2.31 0 9 -5 16.39 2.18 0 9 -5 26.51 2.45 0 9 -4 30.85 2.44 0 9 -4 27.42 2.22 0 9 -4 27.80 2.55 0 9 -4 27.62 2.48 0 9 -4 20.68 2.40 0 -9 4 24.79 2.17 0 -9 3 11.69 1.62 0 -9 3 11.71 1.50 0 9 -3 8.97 1.62 0 -9 3 12.96 1.53 0 -9 2 199.40 6.39 0 9 -2 203.85 7.06 0 -9 2 212.80 6.48 0 -9 2 205.36 6.74 0 -9 1 97.02 4.21 0 -9 1 103.62 4.31 0 -9 1 100.45 4.28 0 9 -1 93.38 4.02 0 9 -1 98.07 4.69 0 -9 0 62.97 3.32 0 9 0 58.68 3.14 0 -9 0 58.89 3.21 0 9 0 56.71 3.53 0 -9 -1 67.23 3.46 0 9 1 69.70 3.83 0 -9 -1 65.82 3.39 0 9 1 67.40 3.31 0 -9 -2 37.01 2.64 0 -9 -2 37.67 2.54 0 9 2 38.86 2.87 0 9 2 39.68 2.52 0 -9 -3 7.94 1.47 0 9 3 7.25 1.39 0 9 3 7.62 1.22 0 9 4 30.39 2.25 0 -9 -4 36.32 2.30 0 -9 -4 30.58 2.20 0 9 4 35.10 2.69 0 -9 -4 27.58 2.34 0 -9 -5 47.49 2.99 0 9 5 54.50 3.37 0 -9 -5 52.23 2.83 0 -9 -5 55.71 3.24 0 -9 -6 0.30 0.54 0 9 6 0.84 0.80 0 -9 -6 0.19 0.79 0 -9 -6 0.15 0.86 0 9 6 -0.13 0.60 0 9 7 37.06 2.58 0 9 7 44.38 3.12 0 -9 -7 45.49 2.54 0 -9 -7 42.27 3.10 0 -9 -7 40.29 2.65 0 -9 -8 9.26 1.47 0 -9 -8 9.14 1.60 0 9 8 11.26 1.50 0 -9 -9 97.53 4.87 0 9 9 97.69 4.27 0 -9 -10 1.85 1.12 0 9 10 1.06 0.78 0 9 10 0.40 0.69 0 -9 -11 11.74 1.57 0 9 11 7.64 1.30 0 9 11 10.29 1.63 0 -9 -11 11.51 1.58 0 -9 -11 7.78 1.63 0 9 11 10.13 1.46 0 9 11 9.63 1.45 0 -9 -12 3.58 1.11 0 9 12 3.10 0.92 0 -9 -12 3.38 1.09 0 9 12 2.86 1.08 0 -9 -12 3.29 0.99 0 -9 -12 2.27 1.02 0 9 13 25.78 2.43 0 9 13 31.56 2.54 0 -9 -13 28.42 2.46 0 -9 -13 26.69 2.24 0 -9 -13 28.44 2.31 0 9 14 0.05 1.11 0 9 14 0.87 0.89 0 9 14 0.65 0.84 0 -9 -14 0.09 0.61 0 -9 -14 -0.19 0.86 0 -9 -15 77.57 3.36 0 -9 -15 75.01 3.46 0 9 15 78.46 3.78 0 9 15 75.07 3.89 0 9 16 36.67 2.44 0 9 16 35.81 2.36 0 -9 -16 33.59 1.97 0 -9 -17 3.24 0.72 0 9 17 5.07 0.92 0 9 17 5.36 1.01 0 10 -9 3.72 0.81 0 10 -8 1.49 0.93 0 10 -8 -1.61 0.77 0 10 -7 7.11 1.32 0 10 -7 5.54 1.07 0 10 -6 7.26 1.35 0 10 -6 5.02 1.28 0 10 -5 0.38 0.91 0 10 -5 -0.68 1.00 0 10 -4 8.07 1.43 0 10 -4 9.03 1.51 0 -10 3 14.14 1.60 0 10 -3 13.17 1.80 0 10 -3 15.17 1.88 0 10 -2 24.81 2.26 0 10 -2 31.84 2.66 0 -10 2 30.60 2.31 0 10 -1 5.77 1.32 0 -10 1 4.96 1.08 0 10 -1 6.27 1.44 0 -10 1 5.02 1.18 0 -10 0 1.19 0.92 0 -10 0 1.36 0.69 0 10 0 0.03 0.92 0 -10 0 2.42 0.79 0 10 1 1.14 0.98 0 -10 -1 1.77 0.81 0 -10 -1 0.26 0.84 0 -10 -2 -1.76 1.04 0 10 2 -0.52 0.76 0 -10 -2 -0.07 0.80 0 10 2 0.37 0.97 0 -10 -3 50.97 3.15 0 -10 -3 47.49 2.86 0 10 3 49.81 2.94 0 10 3 50.87 3.43 0 -10 -3 50.16 3.04 0 -10 -4 58.45 3.38 0 -10 -4 60.87 3.26 0 10 4 54.70 3.54 0 10 4 64.84 3.38 0 -10 -5 8.72 1.47 0 -10 -5 12.37 1.58 0 10 5 9.90 1.70 0 10 5 13.61 1.61 0 -10 -6 26.43 2.04 0 10 6 22.77 2.26 0 -10 -6 22.64 2.23 0 -10 -6 19.69 1.96 0 -10 -7 2.66 1.17 0 -10 -7 3.90 1.27 0 10 7 3.15 1.18 0 -10 -8 1.70 0.88 0 -10 -8 1.01 1.01 0 10 8 2.05 1.04 0 -10 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32.76 2.69 -1 -3 11 34.69 2.70 -1 -3 10 107.82 5.47 1 3 -10 110.51 4.49 -1 -3 10 108.26 4.36 -1 -3 10 98.44 4.63 1 3 -9 67.48 4.02 -1 -3 9 63.33 3.19 -1 -3 9 72.20 4.28 -1 -3 9 64.47 3.57 -1 -3 9 67.12 4.21 1 3 -9 69.99 3.36 -1 -3 8 10.61 1.78 -1 -3 8 12.37 1.82 1 3 -8 12.97 1.42 1 3 -8 11.90 1.80 -1 -3 8 11.69 2.00 -1 -3 8 11.27 1.29 1 3 -7 5.79 0.99 -1 -3 7 5.76 0.96 1 3 -7 5.31 1.31 -1 -3 7 4.48 1.40 -1 -3 7 4.83 1.30 -1 -3 6 63.20 3.52 1 3 -6 63.31 3.26 -1 -3 6 61.29 3.22 -1 -3 6 60.53 3.55 1 3 -6 58.50 2.60 -1 -3 5 81.54 3.49 -1 -3 5 81.65 3.84 1 3 -5 87.03 2.97 1 3 -5 86.36 2.88 1 3 -5 82.56 3.45 -1 -3 4 16.32 1.72 1 3 -4 19.86 1.29 1 3 -4 18.22 1.25 1 3 -4 17.61 1.53 -1 -3 4 18.54 1.29 -1 -3 4 17.63 1.56 -1 -3 3 492.13 12.65 1 3 -3 488.67 9.30 1 3 -3 501.40 8.56 1 3 -3 478.79 9.18 1 3 -3 520.93 13.60 -1 -3 2 51.14 2.63 1 3 -2 55.87 3.43 1 3 -2 48.36 3.29 1 3 -2 53.27 2.14 1 3 -2 53.46 1.86 -1 -3 2 52.96 3.19 -1 -3 1 34.67 2.07 -1 -3 1 33.81 2.11 -1 -3 1 32.74 1.81 1 3 -1 30.64 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1.77 1 3 15 8.00 1.56 1 3 16 8.68 1.53 1 3 16 9.16 1.85 -1 -3 -16 9.95 1.46 -1 -3 -17 11.53 1.48 1 3 17 10.72 1.86 1 3 17 10.34 1.48 1 3 17 10.79 1.86 1 3 18 1.67 1.13 1 3 18 0.26 0.95 -1 -3 -18 0.92 0.72 1 4 -15 39.16 2.23 1 4 -14 0.47 0.61 1 4 -14 0.16 1.07 1 4 -14 0.22 0.89 1 4 -13 77.04 4.30 1 4 -13 79.20 3.82 1 4 -12 0.99 0.82 1 4 -12 2.21 1.06 -1 -4 11 -1.22 0.83 1 4 -11 -0.39 0.83 1 4 -11 1.09 1.10 -1 -4 10 8.51 1.26 -1 -4 10 9.41 1.53 1 4 -10 8.62 1.36 1 4 -10 7.42 1.38 1 4 -10 12.89 1.56 -1 -4 9 42.24 3.37 -1 -4 9 36.32 2.50 1 4 -9 40.39 2.66 1 4 -8 47.60 3.31 -1 -4 8 48.49 2.80 -1 -4 8 50.52 3.57 1 4 -8 54.27 2.96 -1 -4 8 50.27 3.58 -1 -4 7 0.71 0.93 1 4 -7 -0.26 0.90 -1 -4 7 1.25 1.06 -1 -4 7 -1.17 0.78 -1 -4 7 0.38 0.93 1 4 -7 0.48 0.69 -1 -4 6 5.34 1.40 1 4 -6 7.79 1.38 -1 -4 6 5.83 1.34 1 4 -6 7.04 1.09 1 4 -5 103.71 4.08 -1 -4 5 104.05 4.54 -1 -4 5 102.99 4.51 1 4 -5 111.20 3.51 -1 -4 5 99.41 4.07 1 4 -5 106.07 3.62 1 4 -4 79.27 3.22 -1 -4 4 75.06 3.65 1 4 -4 72.47 2.82 -1 -4 4 83.61 6.38 -1 -4 4 78.52 3.36 1 4 -4 73.89 3.29 1 4 -4 73.82 2.78 -1 -4 4 76.06 3.58 -1 -4 3 129.73 7.44 1 4 -3 118.01 3.57 1 4 -3 117.63 3.73 1 4 -3 122.77 3.49 1 4 -3 115.97 3.98 1 4 -2 10.06 1.03 1 4 -2 10.71 1.23 -1 -4 2 9.05 2.08 1 4 -2 10.38 1.02 1 4 -2 10.34 0.99 -1 -4 1 7.36 1.94 -1 -4 1 10.07 2.21 1 4 -1 9.03 1.07 1 4 -1 8.52 0.96 1 4 -1 9.21 1.29 -1 -4 0 86.40 5.31 -1 -4 0 93.08 5.66 1 4 0 92.17 2.90 1 4 0 87.42 2.75 -1 -4 0 90.99 3.85 1 4 0 82.22 2.87 1 4 1 6.00 1.31 -1 -4 -1 5.74 1.18 1 4 1 6.80 0.84 -1 -4 -1 7.32 1.92 1 4 1 4.80 0.80 -1 -4 -2 331.28 9.43 -1 -4 -2 330.26 9.43 1 4 2 334.59 6.54 -1 -4 -2 351.33 8.08 1 4 2 356.80 9.69 -1 -4 -2 335.91 6.20 -1 -4 -3 38.86 3.05 -1 -4 -3 39.18 1.63 1 4 3 39.74 3.16 -1 -4 -3 36.55 1.58 1 4 3 39.83 2.12 -1 -4 -3 40.35 2.97 1 4 4 495.22 11.37 -1 -4 -4 500.96 8.49 -1 -4 -4 496.99 8.55 -1 -4 -4 476.09 13.58 -1 -4 -4 524.47 13.05 1 4 5 15.90 2.15 -1 -4 -5 15.89 1.29 1 4 5 16.31 1.10 -1 -4 -5 16.74 1.36 -1 -4 -5 15.47 2.66 1 4 6 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2.10 -1 -5 2 48.21 5.01 -1 -5 2 44.16 4.46 1 5 -2 41.59 2.39 1 5 -2 41.06 2.20 1 5 -2 41.97 1.84 1 5 -1 0.88 0.86 -1 -5 1 1.20 1.38 -1 -5 1 3.07 1.67 1 5 -1 1.26 0.65 1 5 -1 1.10 0.66 -1 -5 1 1.31 0.76 -1 -5 0 3.19 0.61 -1 -5 0 3.97 0.87 1 5 0 4.16 0.77 1 5 0 4.03 0.94 -1 -5 0 2.80 1.74 1 5 0 3.76 0.86 -1 -5 -1 94.87 3.08 1 5 1 100.19 5.25 1 5 1 102.14 3.07 1 5 1 87.15 3.16 1 5 1 102.65 3.34 -1 -5 -1 90.67 4.61 -1 -5 -1 96.81 2.80 -1 -5 -2 172.44 4.01 1 5 2 171.27 4.25 -1 -5 -2 176.47 4.25 1 5 2 183.22 4.62 1 5 2 178.53 7.35 -1 -5 -2 173.48 3.88 -1 -5 -2 179.33 7.02 -1 -5 -3 89.60 2.98 -1 -5 -3 85.73 2.76 1 5 3 83.45 2.71 1 5 3 84.29 2.82 -1 -5 -4 152.80 3.54 -1 -5 -4 147.32 3.78 -1 -5 -4 144.02 3.82 -1 -5 -4 144.90 4.11 1 5 4 141.92 3.76 1 5 4 141.61 3.94 -1 -5 -4 143.74 3.93 1 5 5 10.31 0.90 -1 -5 -5 8.48 1.12 1 5 5 8.45 0.94 -1 -5 -5 8.80 0.91 -1 -5 -5 9.79 0.97 1 5 5 9.68 1.03 -1 -5 -5 8.77 1.18 -1 -5 -5 7.21 1.82 1 5 6 17.68 1.41 1 5 6 19.78 1.38 -1 -5 -6 19.25 1.59 1 5 6 20.19 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7 749.39 13.21 -4 -5 -7 756.92 14.00 -4 -5 -7 727.02 14.50 4 5 8 66.62 2.93 4 5 8 63.07 2.81 -4 -5 -8 65.14 3.13 -4 -5 -8 63.60 3.41 4 5 9 95.20 3.63 -4 -5 -9 93.62 3.87 4 5 9 94.08 3.43 4 5 9 88.91 3.45 -4 -5 -9 85.31 4.17 -4 -5 -10 79.99 4.29 4 5 10 88.31 3.54 4 5 10 82.35 3.44 4 5 10 82.53 3.38 -4 -5 -10 75.91 4.08 -4 -5 -11 63.73 4.01 -4 -5 -11 64.42 3.16 4 5 11 71.11 3.25 4 5 11 65.38 3.14 -4 -5 -11 62.46 3.86 -4 -5 -12 201.10 7.55 -4 -5 -12 197.02 6.08 4 5 12 213.08 6.27 4 5 12 211.23 6.11 -4 -5 -12 197.82 7.30 -4 -5 -13 16.90 1.74 4 5 13 20.09 1.79 4 5 13 18.47 1.82 -4 -5 -13 21.78 2.40 -4 -5 -14 -0.58 1.02 -4 -5 -14 1.94 0.93 4 5 14 -0.67 0.92 4 5 14 -0.31 0.65 4 5 14 -0.23 1.07 4 5 14 -0.88 1.21 -4 -5 -15 176.62 5.87 4 5 15 154.92 6.33 4 5 15 177.01 7.20 4 5 15 167.97 6.72 -4 -5 -16 55.05 3.10 -4 -5 -16 66.22 3.24 4 5 16 52.31 3.64 4 5 16 53.07 3.53 4 5 16 54.09 3.84 4 5 17 4.55 1.48 4 5 17 3.11 1.14 -4 -5 -17 5.44 1.05 4 5 17 2.71 1.23 4 5 18 15.96 1.90 4 5 18 12.38 1.43 -4 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-2 8.47 1.52 8 5 2 10.16 1.87 8 5 3 49.24 2.90 -8 -5 -3 46.01 3.51 8 5 3 49.07 3.72 8 5 3 53.08 3.66 -8 -5 -3 53.15 3.59 -8 -5 -3 49.34 3.50 8 5 4 28.37 2.25 8 5 4 29.92 3.08 8 5 4 27.03 2.70 -8 -5 -4 27.53 2.64 -8 -5 -4 23.54 2.50 8 5 5 2.04 0.77 8 5 5 0.36 1.11 8 5 5 0.93 0.97 -8 -5 -5 -0.02 0.67 8 5 6 68.13 3.59 8 5 6 73.12 4.44 8 5 6 66.33 4.17 -8 -5 -6 67.81 4.00 8 5 6 69.91 3.58 -8 -5 -6 61.66 3.93 8 5 7 59.24 3.37 8 5 7 54.94 3.99 8 5 7 57.96 3.86 8 5 7 58.11 3.29 -8 -5 -7 51.07 3.59 8 5 8 0.33 0.61 8 5 8 -0.67 1.39 8 5 8 0.38 0.97 8 5 8 0.01 0.94 -8 -5 -8 0.26 0.61 8 5 9 48.19 3.04 8 5 9 47.24 3.63 8 5 9 45.59 2.80 8 5 9 46.69 3.47 8 5 9 42.97 3.02 -8 -5 -9 50.04 3.02 -8 -5 -10 338.86 9.14 8 5 10 359.24 10.73 8 5 10 332.15 8.71 8 5 10 357.65 10.35 -8 -5 -10 356.79 9.11 -8 -5 -11 4.03 1.08 -8 -5 -11 5.27 1.16 8 5 11 3.53 1.30 8 5 11 3.39 1.30 -8 -5 -11 5.20 1.15 -8 -5 -12 10.00 1.38 -8 -5 -12 13.09 1.62 8 5 12 11.68 1.98 8 5 12 11.91 1.86 -8 -5 -12 11.93 1.56 -8 -5 -13 31.27 2.34 -8 -5 -13 32.32 2.47 8 5 13 27.62 2.74 8 5 13 32.19 2.76 -8 -5 -13 32.03 2.43 -8 -5 -14 67.63 3.17 -8 -5 -14 66.90 3.35 8 5 14 66.67 3.87 8 5 14 65.97 3.71 -8 -5 -15 40.11 2.46 8 5 15 41.99 2.90 8 5 15 42.61 2.77 -8 -5 -16 0.52 0.68 8 5 16 1.62 0.92 8 5 16 1.41 0.87 -8 -5 -17 0.68 0.57 8 6 -6 25.67 1.87 8 6 -6 23.37 1.76 8 6 -5 1.43 0.86 8 6 -5 -1.20 0.98 8 6 -4 3.51 1.06 8 6 -4 3.54 1.26 8 6 -4 3.38 1.28 8 6 -3 7.50 1.45 8 6 -3 6.84 1.63 8 6 -3 5.47 1.54 8 6 -2 5.09 1.21 8 6 -2 4.41 1.25 8 6 -2 5.52 1.46 8 6 -1 5.10 1.48 -8 -6 0 22.72 2.45 8 6 0 19.55 2.59 8 6 0 20.69 2.42 8 6 1 2.65 1.23 8 6 1 1.29 0.68 8 6 1 1.58 1.16 -8 -6 -2 6.43 1.57 8 6 2 5.30 1.65 8 6 2 0.80 1.10 8 6 2 2.05 1.13 -8 -6 -3 28.52 2.80 8 6 3 23.40 2.54 8 6 3 25.12 2.66 -8 -6 -3 25.08 2.52 -8 -6 -3 27.82 2.75 8 6 4 92.98 4.07 8 6 4 84.03 4.82 8 6 4 85.19 4.81 -8 -6 -4 91.50 4.86 -8 -6 -5 4.72 1.43 8 6 5 5.20 1.08 8 6 5 5.07 1.40 8 6 5 7.18 1.69 8 6 6 285.48 8.01 8 6 6 287.89 9.29 8 6 6 291.27 9.28 8 6 6 285.60 7.84 -8 -6 -6 279.07 9.00 8 6 7 0.58 0.68 8 6 7 -1.27 1.24 8 6 7 0.87 1.10 8 6 7 0.96 0.86 8 6 8 43.64 3.45 8 6 8 40.28 3.35 8 6 8 42.47 2.92 -8 -6 -8 41.81 2.69 -8 -6 -8 38.43 3.16 -8 -6 -9 12.37 1.85 8 6 9 18.43 2.39 8 6 9 14.64 2.18 8 6 9 11.94 1.48 8 6 9 15.25 1.89 -8 -6 -9 14.27 1.67 8 6 10 70.97 4.34 8 6 10 66.01 4.18 8 6 10 67.54 3.81 -8 -6 -10 66.80 3.56 -8 -6 -11 9.61 1.51 -8 -6 -11 10.36 1.45 8 6 11 11.59 1.90 8 6 11 12.04 2.08 8 6 11 11.28 1.65 -8 -6 -11 12.42 1.66 -8 -6 -12 4.36 1.10 -8 -6 -12 5.19 1.08 8 6 12 5.55 1.50 8 6 12 4.27 1.49 -8 -6 -12 5.08 1.10 -8 -6 -13 -0.47 0.69 -8 -6 -13 0.12 0.84 8 6 13 0.00 1.15 8 6 13 0.93 1.18 -8 -6 -13 0.08 0.78 -8 -6 -14 1.73 0.70 -8 -6 -14 3.23 1.06 8 6 14 2.63 1.04 8 6 14 1.68 1.10 -8 -6 -14 1.70 0.87 -8 -6 -15 119.42 4.31 8 6 15 127.75 4.83 8 6 15 115.40 4.81 -8 -6 -16 78.03 3.15 8 6 16 78.57 3.28 8 6 16 73.62 3.37 -8 -6 -17 6.98 0.92 8 7 -5 0.92 0.70 8 7 -5 0.64 0.74 8 7 -4 12.62 1.42 8 7 -4 11.68 1.63 8 7 -4 11.68 1.77 8 7 -3 2.41 1.04 8 7 -3 0.38 1.05 8 7 -3 1.90 1.41 8 7 -2 0.35 1.08 8 7 -2 -0.22 1.33 8 7 -1 0.58 1.29 8 7 -1 -0.38 1.28 8 7 0 13.58 2.09 8 7 1 10.44 1.76 8 7 1 12.53 1.91 -8 -7 -2 0.18 0.80 8 7 2 1.29 1.11 -8 -7 -2 -0.41 1.09 8 7 2 0.53 1.11 -8 -7 -3 -1.16 1.18 -8 -7 -3 1.62 0.94 8 7 3 -1.21 1.31 8 7 3 0.60 1.28 8 7 3 -0.33 1.21 -8 -7 -4 1.10 1.04 8 7 4 1.52 0.79 8 7 4 0.10 1.17 8 7 4 -0.74 1.32 -8 -7 -5 5.83 1.48 8 7 5 6.32 1.17 8 7 5 5.60 1.52 8 7 5 4.21 1.44 8 7 5 5.04 1.15 8 7 6 518.19 11.54 8 7 6 483.07 12.59 8 7 6 485.45 12.85 8 7 6 482.91 11.23 -8 -7 -6 494.55 12.73 8 7 7 73.64 3.78 8 7 7 71.24 4.31 8 7 7 71.62 4.45 8 7 7 70.51 3.66 -8 -7 -7 67.17 4.15 -8 -7 -8 2.00 1.10 8 7 8 0.18 0.61 8 7 8 -1.32 1.21 8 7 8 -1.28 1.41 8 7 8 0.87 0.88 8 7 9 37.00 2.66 8 7 9 36.14 3.03 8 7 9 32.79 2.99 8 7 9 34.98 2.65 -8 -7 -9 31.80 2.38 8 7 10 5.86 1.57 8 7 10 5.79 1.63 8 7 10 5.07 1.32 -8 -7 -10 6.44 1.25 8 7 11 66.23 3.90 8 7 11 70.58 4.31 8 7 11 61.75 3.62 -8 -7 -11 60.09 3.39 -8 -7 -12 15.62 1.76 -8 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12 37.06 2.95 8 9 12 38.40 2.63 -8 -9 -12 33.15 2.42 -8 -9 -13 26.67 1.91 8 9 13 26.25 2.55 8 9 13 28.72 2.16 -8 -9 -13 23.86 2.02 -8 -9 -14 1.25 0.63 -8 -9 -14 -0.07 0.63 8 9 14 -0.98 1.10 -8 -9 -14 0.54 0.66 -8 -9 -15 26.01 1.60 -8 -9 -15 28.23 1.86 8 9 15 29.38 2.26 -8 -9 -15 27.91 1.84 -8 -9 -16 68.85 2.65 8 9 16 75.03 3.20 8 10 -3 1.08 0.59 8 10 -2 4.59 1.06 8 10 -1 1.15 0.82 8 10 -1 2.51 1.05 8 10 0 3.44 1.17 8 10 0 6.27 1.41 8 10 1 7.28 1.47 8 10 1 7.07 1.63 8 10 2 1.84 0.95 8 10 2 1.81 1.18 8 10 3 1.78 1.00 8 10 3 1.37 1.19 8 10 4 -0.20 0.82 8 10 4 -0.07 0.73 8 10 4 0.70 1.08 8 10 5 8.16 1.31 8 10 5 6.21 1.46 8 10 6 9.37 1.70 8 10 6 6.67 1.22 8 10 6 7.53 1.52 8 10 7 91.74 4.61 8 10 7 85.59 4.00 8 10 7 87.31 4.51 8 10 8 1.69 0.84 8 10 8 3.16 1.45 8 10 8 0.19 0.98 8 10 8 0.67 0.97 8 10 9 2.72 0.98 8 10 9 1.50 1.07 8 10 9 0.40 0.95 8 10 10 1.63 0.91 8 10 10 1.42 1.04 8 10 10 2.45 1.14 8 10 11 43.88 3.12 8 10 11 40.80 2.76 8 10 12 47.90 3.18 8 10 12 47.60 2.77 -8 -10 -12 44.38 2.67 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-10 -3 -2 48.10 2.82 10 3 2 52.22 3.46 10 3 2 47.31 2.99 -10 -3 -3 101.10 4.20 -10 -3 -3 106.97 4.02 10 3 3 106.39 4.37 10 3 3 103.28 4.98 10 3 3 101.58 4.40 -10 -3 -4 3.67 1.19 -10 -3 -4 3.81 1.03 10 3 4 4.20 1.12 10 3 4 1.95 1.22 10 3 4 3.41 1.05 -10 -3 -5 4.72 1.27 -10 -3 -5 4.43 1.09 10 3 5 5.45 1.21 10 3 5 4.06 1.46 10 3 5 4.35 1.06 -10 -3 -6 53.82 3.04 -10 -3 -6 58.01 2.94 -10 -3 -6 56.98 3.09 10 3 6 55.61 3.11 10 3 6 57.79 3.73 10 3 6 58.98 3.20 -10 -3 -7 17.27 1.78 -10 -3 -7 20.55 1.83 -10 -3 -7 18.15 1.83 10 3 7 16.41 1.76 10 3 7 16.11 2.12 -10 -3 -8 0.58 0.74 -10 -3 -8 0.55 0.67 -10 -3 -8 1.16 0.95 10 3 8 0.37 0.81 10 3 8 0.02 1.14 -10 -3 -9 76.76 3.26 -10 -3 -9 77.88 3.52 -10 -3 -9 77.25 3.49 10 3 9 74.97 3.45 10 3 9 79.05 4.17 -10 -3 -10 26.91 2.01 -10 -3 -10 30.23 2.07 10 3 10 30.84 2.11 10 3 10 32.92 2.70 -10 -3 -11 16.77 1.59 -10 -3 -11 18.76 1.54 10 3 11 16.44 1.46 10 3 11 19.74 2.00 -10 -3 -12 8.68 1.10 -10 -3 -12 7.48 0.91 10 3 12 6.86 0.97 10 3 12 8.20 1.31 -10 -3 -13 35.93 1.80 10 3 13 38.37 2.24 10 4 -4 6.21 0.92 10 4 -3 5.90 1.00 10 4 -3 3.50 0.83 10 4 -2 1.22 0.81 10 4 -2 0.81 0.75 -10 -4 2 1.24 0.72 10 4 -1 -0.14 0.82 -10 -4 1 -0.60 0.74 10 4 -1 0.95 0.81 10 4 0 -0.10 0.88 -10 -4 -1 9.12 1.17 10 4 1 10.01 1.74 10 4 1 10.83 1.46 -10 -4 -2 16.18 1.68 10 4 2 15.13 2.07 10 4 2 15.12 1.77 10 4 3 21.23 2.40 10 4 3 20.96 1.88 -10 -4 -4 2.17 0.73 10 4 4 2.58 1.31 10 4 4 3.19 0.90 -10 -4 -5 2.53 0.70 10 4 5 3.22 1.35 -10 -4 -6 0.47 0.65 -10 -4 -6 0.44 0.79 10 4 6 0.42 1.27 -10 -4 -7 99.03 3.95 -10 -4 -7 93.94 4.03 10 4 7 90.24 4.74 -10 -4 -8 172.26 5.52 -10 -4 -8 177.78 5.60 -10 -4 -8 174.45 5.63 10 4 8 176.19 6.66 -10 -4 -9 2.71 0.91 -10 -4 -9 2.07 0.84 -10 -4 -9 1.23 0.86 10 4 9 2.93 1.39 -10 -4 -10 28.45 2.12 -10 -4 -10 27.99 2.05 10 4 10 28.19 2.54 -10 -4 -11 39.22 2.36 -10 -4 -11 38.86 2.21 10 4 11 36.84 2.72 -10 -4 -12 6.35 1.03 -10 -4 -12 6.07 0.88 10 4 12 6.88 1.39 -10 -4 -13 27.55 1.65 10 4 13 25.62 1.93 10 5 -3 4.10 0.77 10 5 -2 13.34 1.40 10 5 -2 12.58 1.40 10 5 -1 33.48 2.25 10 5 -1 29.71 2.25 -10 -5 1 30.59 1.97 10 5 0 6.17 1.23 10 5 0 2.92 0.81 -10 -5 -1 25.71 1.82 10 5 1 21.94 2.38 10 5 1 24.54 1.86 10 5 1 28.64 2.21 10 5 2 13.38 1.95 10 5 2 14.10 1.70 10 5 3 2.30 1.31 10 5 3 -1.70 1.22 -10 -5 -4 29.27 2.09 10 5 4 29.07 2.73 10 5 4 30.87 2.60 -10 -5 -5 10.07 1.31 10 5 5 8.56 1.63 10 5 5 12.37 1.83 -10 -5 -6 218.81 6.38 10 5 6 218.60 7.57 -10 -5 -7 28.12 2.07 -10 -5 -7 26.44 2.18 10 5 7 30.40 2.82 10 5 7 26.33 2.30 -10 -5 -8 20.33 1.79 -10 -5 -8 18.09 1.84 10 5 8 19.73 2.35 10 5 8 19.10 1.97 -10 -5 -9 9.69 1.29 -10 -5 -9 10.34 1.49 10 5 9 10.63 1.77 10 5 9 10.88 1.49 -10 -5 -10 2.30 0.75 -10 -5 -10 1.67 0.79 -10 -5 -10 0.88 0.77 10 5 10 1.18 1.13 -10 -5 -11 0.24 0.68 -10 -5 -11 1.74 0.73 10 5 11 -0.75 1.10 -10 -5 -12 2.53 0.76 -10 -5 -12 0.80 0.57 10 5 12 1.04 0.92 -10 -5 -13 63.60 2.61 10 5 13 64.18 3.04 10 6 -2 2.34 0.63 10 6 -2 3.18 0.86 10 6 -1 -1.31 0.74 10 6 -1 0.30 0.79 -10 -6 1 1.30 0.63 10 6 -1 -0.23 0.63 10 6 0 -0.70 0.71 10 6 0 -0.58 0.99 10 6 0 -0.15 0.73 10 6 1 0.38 0.76 10 6 1 2.23 1.08 10 6 2 10.82 1.85 10 6 2 15.52 1.89 10 6 3 5.53 1.44 10 6 3 5.33 1.38 -10 -6 -4 305.35 7.38 10 6 4 290.40 8.78 10 6 4 307.65 8.74 -10 -6 -5 12.64 1.46 10 6 5 12.81 1.98 10 6 5 11.80 1.86 -10 -6 -6 0.69 0.74 10 6 6 -1.15 1.25 -10 -6 -7 6.22 1.08 -10 -6 -7 7.35 1.28 10 6 7 5.81 1.27 10 6 7 6.29 1.37 -10 -6 -8 5.55 1.08 -10 -6 -8 5.25 1.19 10 6 8 5.69 1.48 10 6 8 4.87 1.06 -10 -6 -9 30.21 2.14 -10 -6 -9 32.21 2.27 10 6 9 29.24 2.52 10 6 9 32.26 2.45 -10 -6 -10 9.41 1.30 -10 -6 -10 8.81 1.29 10 6 10 11.09 1.61 10 6 10 9.93 1.59 -10 -6 -11 12.82 1.41 -10 -6 -11 9.99 1.24 10 6 11 9.73 1.51 10 6 11 10.34 1.38 -10 -6 -12 1.72 0.73 -10 -6 -12 1.52 0.57 10 6 12 2.88 1.06 10 6 12 2.47 0.87 -10 -6 -13 6.24 0.93 10 6 13 5.76 1.11 10 6 13 5.55 0.93 10 7 -1 7.46 1.08 10 7 -1 6.29 0.97 10 7 0 2.23 0.94 10 7 0 3.35 1.03 10 7 1 0.38 0.93 10 7 1 0.76 0.80 10 7 2 0.10 0.97 10 7 2 -0.71 1.00 10 7 3 5.48 1.31 10 7 3 7.38 1.39 -10 -7 -4 59.23 2.72 10 7 4 53.79 3.36 10 7 4 59.24 3.48 10 7 5 36.47 2.78 10 7 5 34.80 2.78 10 7 6 7.88 1.59 10 7 6 7.47 1.63 -10 -7 -7 1.04 0.69 10 7 7 -1.15 0.91 10 7 7 0.05 1.00 10 7 7 1.16 1.22 -10 -7 -8 45.15 2.52 10 7 8 44.98 2.99 10 7 8 42.79 2.97 -10 -7 -9 1.57 0.73 -10 -7 -9 2.15 0.84 10 7 9 1.84 1.01 10 7 9 3.30 1.16 -10 -7 -10 72.41 3.22 -10 -7 -10 71.51 3.19 10 7 10 79.60 3.78 10 7 10 76.49 3.71 -10 -7 -11 14.48 1.44 -10 -7 -11 15.96 1.45 10 7 11 16.67 1.71 10 7 11 16.77 1.75 -10 -7 -12 0.82 0.60 -10 -7 -12 0.70 0.58 10 7 12 1.77 0.75 10 7 12 2.05 0.91 -10 -7 -13 30.12 1.73 10 7 13 30.68 1.80 10 7 13 27.54 1.79 10 8 0 22.06 1.65 10 8 0 20.19 1.58 10 8 1 27.36 1.98 10 8 1 28.36 2.01 10 8 2 20.68 1.87 10 8 2 19.58 1.83 10 8 3 16.41 1.77 10 8 3 18.19 1.93 10 8 4 1.89 0.99 10 8 4 2.22 1.23 10 8 5 -0.02 0.74 10 8 5 -2.14 1.08 10 8 5 -0.08 1.04 10 8 6 4.28 1.01 10 8 6 6.26 1.40 -10 -8 -7 8.98 1.05 10 8 7 10.09 1.48 10 8 7 9.46 1.71 -10 -8 -8 36.82 2.16 10 8 8 36.10 2.48 10 8 8 34.53 2.67 10 8 8 36.35 2.71 -10 -8 -9 3.93 0.89 10 8 9 4.66 1.09 10 8 9 4.13 1.20 -10 -8 -10 18.02 1.54 -10 -8 -10 16.03 1.50 10 8 10 15.34 1.59 10 8 10 17.29 1.82 -10 -8 -11 31.63 1.98 -10 -8 -11 28.49 1.84 10 8 11 34.70 2.38 -10 -8 -11 30.40 1.72 -10 -8 -12 0.84 0.58 -10 -8 -12 0.07 0.53 10 8 12 -0.70 0.89 -10 -8 -13 4.05 0.75 10 8 13 2.99 0.75 10 9 1 -0.53 0.63 10 9 1 0.43 0.62 10 9 2 1.38 0.69 10 9 2 2.09 0.88 10 9 3 7.08 1.13 10 9 3 8.41 1.32 10 9 4 1.56 0.70 10 9 4 3.44 1.02 10 9 5 24.14 1.84 10 9 5 21.33 1.97 10 9 6 0.08 0.94 -10 -9 -7 6.57 0.90 10 9 7 7.16 1.31 -10 -9 -8 -0.24 0.58 10 9 8 0.48 0.89 -10 -9 -9 21.76 1.59 10 9 9 21.02 1.92 10 9 9 21.45 1.97 -10 -9 -10 41.79 2.19 10 9 10 41.63 2.57 10 9 10 45.88 2.73 -10 -9 -11 33.42 1.91 -10 -9 -11 37.69 1.95 10 9 11 38.18 2.34 -10 -9 -11 34.02 1.68 10 9 11 36.06 2.28 -10 -9 -12 14.54 1.19 -10 -9 -12 17.65 1.19 10 9 12 16.71 1.47 10 9 12 12.84 1.33 10 10 3 1.51 0.74 10 10 4 1.85 0.73 10 10 5 7.96 1.17 10 10 6 4.94 1.03 10 10 7 47.86 2.62 -10 -10 -8 -0.59 0.56 10 10 8 0.26 0.78 -10 -10 -9 7.58 0.92 10 10 9 7.88 1.16 -10 -10 -10 22.71 1.45 10 10 10 27.25 1.84 -10 -10 -11 68.79 2.48 -10 -10 -11 70.53 2.44 10 10 11 65.50 2.79 11 -1 2 6.39 0.87 -11 1 -3 -0.24 0.50 11 -1 3 1.11 0.58 -11 1 -4 3.44 0.67 11 -1 4 2.72 0.73 -11 0 0 0.31 0.51 -11 0 -1 -1.37 0.65 -11 0 -1 0.80 0.58 11 0 1 -0.36 0.61 -11 0 -2 14.74 1.17 -11 0 -2 11.58 1.15 -11 0 -2 15.49 1.30 11 0 2 14.71 1.29 -11 0 -3 20.22 1.43 -11 0 -3 15.90 1.28 -11 0 -3 17.09 1.35 11 0 3 17.24 1.42 -11 0 -4 21.85 1.48 -11 0 -4 15.32 1.19 -11 0 -4 21.11 1.26 -11 0 -4 18.55 1.33 11 0 4 21.51 1.58 -11 0 -5 1.20 0.62 -11 0 -5 1.26 0.54 11 0 5 1.12 0.66 11 0 5 -0.28 0.69 -11 0 -6 1.18 0.54 -11 0 -6 2.01 0.61 11 0 6 1.43 0.66 11 0 6 0.99 0.59 -11 0 -7 -0.12 0.47 11 0 7 0.77 0.53 -11 -1 0 0.24 0.57 -11 -1 0 0.34 0.55 -11 -1 -1 2.58 0.63 -11 -1 -1 1.93 0.73 11 1 1 1.48 0.70 -11 -1 -2 9.65 1.09 -11 -1 -2 9.52 1.14 -11 -1 -2 11.26 1.23 11 1 2 11.20 1.24 -11 -1 -3 1.13 0.75 -11 -1 -3 0.18 0.63 11 1 3 1.12 0.70 -11 -1 -4 3.38 0.78 -11 -1 -4 3.96 0.72 -11 -1 -4 4.90 0.91 11 1 4 2.86 0.72 -11 -1 -5 4.64 0.91 -11 -1 -5 4.37 0.77 11 1 5 4.73 0.93 -11 -1 -5 4.73 0.78 11 1 5 3.96 0.81 -11 -1 -6 0.22 0.58 -11 -1 -6 0.70 0.55 11 1 6 -0.33 0.70 11 1 6 0.39 0.60 11 1 6 0.62 0.62 -11 -1 -7 1.05 0.59 -11 -1 -7 -0.07 0.52 11 1 7 0.04 0.59 11 1 7 1.60 0.59 -11 -1 -8 6.41 0.84 11 1 8 5.57 0.82 11 2 0 1.10 0.60 -11 -2 0 -0.14 0.60 -11 -2 0 1.22 0.58 -11 -2 -1 5.37 0.77 -11 -2 -1 4.61 0.96 11 2 1 4.56 0.88 -11 -2 -2 1.00 0.67 11 2 2 0.98 0.69 -11 -2 -3 -0.88 0.74 -11 -2 -3 0.16 0.72 11 2 3 -2.15 0.92 11 2 3 0.08 0.63 -11 -2 -4 0.30 0.66 -11 -2 -4 0.42 0.60 -11 -2 -4 -0.35 0.74 11 2 4 1.07 0.83 11 2 4 1.13 0.71 -11 -2 -5 5.94 0.94 -11 -2 -5 7.78 0.98 -11 -2 -5 9.03 1.11 11 2 5 5.84 1.17 11 2 5 5.79 0.97 -11 -2 -6 8.58 1.12 -11 -2 -6 7.29 0.94 11 2 6 5.84 0.99 -11 -2 -6 9.03 1.03 11 2 6 8.08 1.25 11 2 6 7.43 0.97 -11 -2 -7 9.41 1.07 -11 -2 -7 8.26 1.04 11 2 7 7.43 1.05 11 2 7 9.46 1.27 11 2 7 7.17 0.96 -11 -2 -8 1.84 0.62 -11 -2 -8 2.50 0.64 11 2 8 1.76 0.71 11 2 8 2.87 0.90 -11 -2 -9 9.21 0.97 11 2 9 6.33 0.98 11 3 0 34.21 1.96 11 3 0 25.17 1.71 -11 -3 0 29.42 1.62 -11 -3 0 33.60 1.78 11 3 0 29.44 1.63 -11 -3 -1 3.42 0.61 11 3 1 3.26 0.70 -11 -3 -2 8.18 0.99 11 3 2 8.45 1.03 -11 -3 -3 7.57 1.05 -11 -3 -3 7.35 1.18 11 3 3 7.28 1.18 11 3 3 6.86 0.97 -11 -3 -4 31.12 1.95 -11 -3 -4 32.19 1.71 -11 -3 -4 27.57 1.98 11 3 4 29.07 2.19 11 3 4 29.25 1.81 -11 -3 -5 2.36 0.83 -11 -3 -5 0.65 0.58 -11 -3 -5 0.84 0.69 11 3 5 2.31 0.94 11 3 5 1.92 0.68 -11 -3 -6 -0.53 0.74 -11 -3 -6 0.11 0.59 -11 -3 -6 0.29 0.65 11 3 6 -0.49 0.86 -11 -3 -7 -1.19 0.76 -11 -3 -7 -0.34 0.63 11 3 7 -1.32 0.72 11 3 7 0.53 0.95 -11 -3 -8 10.93 1.11 -11 -3 -8 9.77 1.01 -11 -3 -8 10.53 1.14 11 3 8 8.93 1.02 11 3 8 9.89 1.36 -11 -3 -9 7.44 0.90 -11 -3 -9 8.80 1.01 11 3 9 7.98 1.20 -11 -3 -10 0.92 0.44 -11 -3 -10 0.76 0.51 11 3 10 1.00 0.68 11 4 0 2.73 0.69 11 4 0 3.07 0.76 11 4 1 4.97 0.92 -11 -4 -1 4.33 0.83 -11 -4 -2 -0.09 0.57 -11 -4 -2 -0.36 0.70 11 4 2 -0.17 0.55 -11 -4 -3 2.67 0.81 -11 -4 -3 3.49 0.82 11 4 3 4.33 1.13 -11 -4 -4 1.49 0.68 -11 -4 -4 1.55 0.83 11 4 4 0.52 0.95 -11 -4 -5 0.95 0.70 -11 -4 -5 1.45 0.63 -11 -4 -5 1.94 0.78 11 4 5 2.58 1.13 -11 -4 -6 2.07 0.86 -11 -4 -6 1.60 0.68 -11 -4 -6 2.93 0.84 11 4 6 1.67 1.03 -11 -4 -7 -0.18 0.68 -11 -4 -7 0.88 0.65 11 4 7 1.42 0.99 -11 -4 -8 1.15 0.59 -11 -4 -8 1.08 0.55 -11 -4 -8 0.61 0.62 -11 -4 -9 19.61 1.30 -11 -4 -9 19.39 1.35 -11 -4 -9 19.09 1.41 11 4 9 17.06 1.65 -11 -4 -10 2.63 0.60 -11 -4 -10 1.03 0.53 11 4 10 2.81 0.90 11 5 1 0.03 0.54 11 5 1 -0.25 0.66 -11 -5 -1 -1.33 0.63 -11 -5 -2 -0.04 0.52 11 5 2 -0.35 0.64 -11 -5 -2 0.97 0.72 -11 -5 -3 65.19 2.58 -11 -5 -3 64.95 2.89 11 5 3 58.32 3.09 -11 -5 -4 0.25 0.65 -11 -5 -4 1.41 0.77 11 5 4 -0.49 0.92 -11 -5 -5 53.09 2.48 -11 -5 -5 53.64 2.26 -11 -5 -5 47.72 2.50 11 5 5 49.59 2.87 -11 -5 -6 0.13 0.72 -11 -5 -6 1.10 0.63 -11 -5 -6 -0.91 0.78 11 5 6 0.17 0.88 11 5 6 0.21 0.66 -11 -5 -7 -0.42 0.73 -11 -5 -7 1.43 0.68 -11 -5 -7 1.89 0.67 11 5 7 0.54 0.84 11 5 7 0.00 0.71 -11 -5 -8 -0.16 0.61 -11 -5 -8 -0.34 0.50 -11 -5 -8 0.11 0.60 11 5 8 0.26 0.83 11 5 8 1.08 0.74 -11 -5 -9 2.20 0.68 -11 -5 -9 0.72 0.45 -11 -5 -9 0.46 0.59 11 5 9 -0.06 0.79 11 5 9 1.65 0.73 -11 -5 -10 -0.34 0.44 -11 -5 -10 0.96 0.60 11 5 10 0.19 0.73 11 5 10 -0.29 0.63 11 6 2 -1.48 0.78 -11 -6 -2 0.41 0.58 -11 -6 -3 103.95 3.17 11 6 3 117.42 4.09 -11 -6 -4 42.48 2.08 11 6 4 45.51 2.31 -11 -6 -5 34.09 1.97 -11 -6 -5 34.69 1.72 11 6 5 30.61 2.19 11 6 5 33.76 2.05 -11 -6 -6 3.42 0.86 -11 -6 -6 2.83 0.76 11 6 6 1.58 0.88 11 6 6 2.97 0.94 -11 -6 -7 4.48 0.91 -11 -6 -7 6.56 0.96 11 6 7 5.22 1.17 11 6 7 4.65 1.03 -11 -6 -8 5.95 0.94 -11 -6 -8 6.12 0.78 -11 -6 -8 8.06 1.01 11 6 8 4.21 0.98 11 6 8 5.25 1.06 -11 -6 -9 10.67 1.04 -11 -6 -9 10.59 0.98 -11 -6 -9 9.74 1.07 11 6 9 9.40 1.27 11 6 9 6.57 1.10 -11 -6 -10 -0.83 0.48 -11 -6 -10 0.93 0.56 11 6 10 -0.76 0.76 11 6 10 -0.02 0.64 11 7 3 0.67 0.66 -11 -7 -4 9.09 0.97 11 7 4 11.79 1.27 11 7 4 9.17 1.08 11 7 5 2.64 0.83 11 7 5 1.47 0.67 -11 -7 -6 3.94 0.86 11 7 6 2.14 0.70 -11 -7 -6 3.64 0.67 11 7 6 2.70 0.88 11 7 6 3.51 0.94 -11 -7 -7 39.65 2.02 -11 -7 -7 40.11 1.91 11 7 7 39.52 2.25 11 7 7 38.42 2.26 -11 -7 -8 2.48 0.76 -11 -7 -8 2.75 0.71 11 7 8 3.20 0.91 11 7 8 1.81 0.81 -11 -7 -9 0.22 0.53 -11 -7 -9 0.20 0.52 11 7 9 1.34 0.73 11 7 9 0.00 0.68 -11 -7 -10 1.00 0.52 11 7 10 1.97 0.81 -11 -8 -6 6.54 0.89 11 8 6 7.28 1.04 -11 -8 -7 -0.41 0.52 -11 -8 -7 1.34 0.49 11 8 7 0.68 0.64 -11 -8 -8 32.22 1.63 -11 -8 -8 32.70 1.59 11 8 8 34.46 1.98 11 8 9 0.08 0.64 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 14632 _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n _publcif_funding_html ;Ministry of Science, Technology and Innovation Malaysia (grant No. RUGS 05-01-11-1243R); Ministry of Science, Technology and Innovation Malaysia (grant No. FRGS 01-13-11-986FR); Sunway University Sdn Bhd (grant No. STR-RCTR-RCCM-001-2019). ; 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 S1 S 0.25089(8) 0.29506(6) 0.04795(4) 0.02579(17) Uani 1 1 d . . . . . S2 S 0.31964(8) 0.20219(6) 0.24284(4) 0.02445(16) Uani 1 1 d . . . . . O1 O 0.4742(2) 0.34505(16) 0.36255(13) 0.0236(4) Uani 1 1 d D . . . . H1O H 0.441(4) 0.342(3) 0.3195(17) 0.035 Uiso 1 1 d D U . . . O2 O 0.7068(2) 0.59223(17) 0.42660(14) 0.0248(4) Uani 1 1 d . . . . . H2O H 0.719(4) 0.538(3) 0.467(3) 0.037 Uiso 1 1 d . U . . . N1 N 0.3459(2) 0.40638(19) 0.12744(15) 0.0216(4) Uani 1 1 d D . . . . H1N H 0.334(4) 0.4674(17) 0.0787(14) 0.026 Uiso 1 1 d D U . . . N2 N 0.4002(2) 0.41587(19) 0.19707(15) 0.0203(4) Uani 1 1 d . . . . . C1 C 0.3070(3) 0.3092(2) 0.13557(18) 0.0210(5) Uani 1 1 d . . . . . C2 C 0.4523(3) 0.5085(2) 0.17831(17) 0.0208(5) Uani 1 1 d . . . . . H2 H 0.449270 0.565398 0.119382 0.025 Uiso 1 1 calc R U . . . C3 C 0.5149(3) 0.5276(2) 0.24467(17) 0.0191(5) Uani 1 1 d . . . . . C4 C 0.5250(3) 0.4457(2) 0.33341(17) 0.0185(5) Uani 1 1 d . . . . . C5 C 0.5878(3) 0.4678(2) 0.39452(17) 0.0196(5) Uani 1 1 d . . . . . H5 H 0.592987 0.413031 0.454159 0.024 Uiso 1 1 calc R U . . . C6 C 0.6428(3) 0.5688(2) 0.36936(18) 0.0200(5) Uani 1 1 d . . . . . C7 C 0.6322(3) 0.6526(2) 0.28227(18) 0.0219(5) Uani 1 1 d . . . . . H7 H 0.667601 0.722731 0.265441 0.026 Uiso 1 1 calc R U . . . C8 C 0.5691(3) 0.6303(2) 0.22206(18) 0.0216(5) Uani 1 1 d . . . . . H8 H 0.562034 0.686290 0.163188 0.026 Uiso 1 1 calc R U . . . C9 C 0.2662(3) 0.0836(2) 0.2270(2) 0.0285(6) Uani 1 1 d . . . . . H9A H 0.166479 0.106817 0.209163 0.034 Uiso 1 1 calc R U . . . H9B H 0.341362 0.059511 0.176822 0.034 Uiso 1 1 calc R U . . . C10 C 0.2594(3) -0.0138(2) 0.31778(19) 0.0241(5) Uani 1 1 d . . . . . C11 C 0.1216(3) -0.0316(2) 0.3794(2) 0.0279(6) Uani 1 1 d . . . . . H11 H 0.031362 0.016945 0.363684 0.034 Uiso 1 1 calc R U . . . C12 C 0.1153(3) -0.1195(3) 0.4632(2) 0.0283(6) Uani 1 1 d . . . . . H12 H 0.020831 -0.131504 0.504563 0.034 Uiso 1 1 calc R U . . . C13 C 0.2467(3) -0.1903(2) 0.48719(19) 0.0248(6) Uani 1 1 d . . . . . H13 H 0.242045 -0.249847 0.545235 0.030 Uiso 1 1 calc R U . . . C14 C 0.3851(3) -0.1742(2) 0.4262(2) 0.0251(6) Uani 1 1 d . . . . . H14 H 0.474899 -0.223164 0.442161 0.030 Uiso 1 1 calc R U . . . C15 C 0.3914(3) -0.0863(2) 0.34213(19) 0.0250(6) Uani 1 1 d . . . . . H15 H 0.485897 -0.075124 0.300618 0.030 Uiso 1 1 calc R U . . . S3 S 0.73253(7) 0.34482(6) 0.03293(4) 0.02366(16) Uani 1 1 d . . . . . S4 S 0.83946(7) 0.24109(6) 0.21556(4) 0.02302(16) Uani 1 1 d . . . . . O3 O 0.9879(2) 0.37367(16) 0.34167(13) 0.0256(4) Uani 1 1 d . . . . . H3O H 0.960(4) 0.372(3) 0.300(3) 0.038 Uiso 1 1 d . U . . . O4 O 1.2098(2) 0.60394(18) 0.42605(14) 0.0266(4) Uani 1 1 d . . . . . H4O H 1.225(4) 0.663(3) 0.415(3) 0.040 Uiso 1 1 d . U . . . N3 N 0.8590(2) 0.44846(19) 0.10435(15) 0.0207(4) Uani 1 1 d D . . . . H3N H 0.837(3) 0.5114(16) 0.0599(16) 0.025 Uiso 1 1 d D U . . . N4 N 0.9200(2) 0.45225(19) 0.17342(14) 0.0204(4) Uani 1 1 d . . . . . C16 C 0.8112(3) 0.3530(2) 0.11379(17) 0.0196(5) Uani 1 1 d . . . . . C17 C 0.9657(3) 0.5459(2) 0.16018(17) 0.0194(5) Uani 1 1 d . . . . . H17 H 0.957185 0.607260 0.104159 0.023 Uiso 1 1 calc R U . . . C18 C 1.0297(3) 0.5591(2) 0.22915(17) 0.0190(5) Uani 1 1 d . . . . . C19 C 1.0386(3) 0.4737(2) 0.31632(18) 0.0194(5) Uani 1 1 d . . . . . C20 C 1.0996(3) 0.4913(2) 0.38046(17) 0.0209(5) Uani 1 1 d . . . . . H20 H 1.105178 0.433873 0.438900 0.025 Uiso 1 1 calc R U . . . C21 C 1.1521(3) 0.5920(2) 0.35942(18) 0.0203(5) Uani 1 1 d . . . . . C22 C 1.1458(3) 0.6781(2) 0.27344(18) 0.0215(5) Uani 1 1 d . . . . . H22 H 1.182843 0.747006 0.259188 0.026 Uiso 1 1 calc R U . . . C23 C 1.0847(3) 0.6603(2) 0.21012(18) 0.0216(5) Uani 1 1 d . . . . . H23 H 1.079627 0.718240 0.151889 0.026 Uiso 1 1 calc R U . . . C24 C 0.7519(3) 0.1325(2) 0.20774(19) 0.0251(6) Uani 1 1 d . . . . . H24A H 0.646424 0.163586 0.200085 0.030 Uiso 1 1 calc R U . . . H24B H 0.808039 0.107821 0.153245 0.030 Uiso 1 1 calc R U . . . C25 C 0.7547(3) 0.0327(2) 0.29619(19) 0.0226(5) Uani 1 1 d . . . . . C26 C 0.8227(3) -0.0766(2) 0.2930(2) 0.0265(6) Uani 1 1 d . . . . . H26 H 0.871663 -0.087477 0.234705 0.032 Uiso 1 1 calc R U . . . C27 C 0.8194(3) -0.1692(2) 0.3740(2) 0.0283(6) Uani 1 1 d . . . . . H27 H 0.863323 -0.243353 0.370793 0.034 Uiso 1 1 calc R U . . . C28 C 0.7522(3) -0.1537(2) 0.4595(2) 0.0284(6) Uani 1 1 d . . . . . H28 H 0.750406 -0.217124 0.515075 0.034 Uiso 1 1 calc R U . . . C29 C 0.6876(3) -0.0454(2) 0.4638(2) 0.0265(6) Uani 1 1 d . . . . . H29 H 0.643968 -0.034434 0.522644 0.032 Uiso 1 1 calc R U . . . C30 C 0.6862(3) 0.0475(2) 0.38258(19) 0.0234(5) Uani 1 1 d . . . . . H30 H 0.638612 0.121017 0.385989 0.028 Uiso 1 1 calc R U . . . C31 C 0.7275(4) 0.9684(3) -0.0089(2) 0.0405(8) Uani 0.5 1 d D . P A 1 H31 H 0.665510 0.932384 -0.030137 0.049 Uiso 0.5 1 calc R U P A 1 Cl1 Cl 0.8790(2) 1.01634(17) -0.10182(14) 0.0566(5) Uani 0.5 1 d D . P A 1 Cl2 Cl 0.6144(2) 1.09856(18) 0.01277(17) 0.0613(5) Uani 0.5 1 d D . P A 1 Cl3 Cl 0.7817(3) 0.87623(19) 0.08710(13) 0.0687(7) Uani 0.5 1 d D . P A 1 C31' C 0.7275(4) 0.9684(3) -0.0089(2) 0.0405(8) Uani 0.5 1 d D . P B 2 H31' H 0.685078 0.921358 -0.032073 0.049 Uiso 0.5 1 calc R U P B 2 Cl1' Cl 0.6989(5) 1.0987(2) -0.07821(16) 0.1146(14) Uani 0.5 1 d D . P B 2 Cl2' Cl 0.6300(2) 0.94980(17) 0.10809(11) 0.0516(4) Uani 0.5 1 d D . P B 2 Cl3' Cl 0.9202(3) 0.8995(4) -0.0011(3) 0.1114(13) Uani 0.5 1 d D . P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0359(4) 0.0259(3) 0.0215(3) -0.0088(3) -0.0130(3) -0.0055(3) S2 0.0322(3) 0.0233(3) 0.0203(3) -0.0055(3) -0.0109(3) -0.0048(3) O1 0.0327(10) 0.0213(9) 0.0208(9) -0.0040(7) -0.0120(8) -0.0084(8) O2 0.0322(10) 0.0238(10) 0.0229(10) -0.0060(8) -0.0121(8) -0.0075(8) N1 0.0257(11) 0.0233(11) 0.0181(10) -0.0061(9) -0.0090(9) -0.0035(9) N2 0.0212(10) 0.0236(11) 0.0193(10) -0.0086(9) -0.0079(8) -0.0020(9) C1 0.0213(12) 0.0233(13) 0.0188(12) -0.0071(10) -0.0056(10) -0.0019(10) C2 0.0221(12) 0.0226(13) 0.0163(12) -0.0049(10) -0.0050(10) -0.0017(10) C3 0.0190(11) 0.0214(13) 0.0180(12) -0.0076(10) -0.0044(9) -0.0023(10) C4 0.0177(11) 0.0173(12) 0.0199(12) -0.0061(10) -0.0043(9) -0.0010(9) C5 0.0231(12) 0.0181(12) 0.0170(12) -0.0042(10) -0.0072(10) -0.0007(10) C6 0.0182(11) 0.0226(13) 0.0209(12) -0.0095(10) -0.0044(10) -0.0017(10) C7 0.0262(13) 0.0181(12) 0.0225(13) -0.0059(10) -0.0053(10) -0.0062(10) C8 0.0252(13) 0.0206(13) 0.0170(12) -0.0028(10) -0.0043(10) -0.0047(10) C9 0.0379(15) 0.0237(14) 0.0288(14) -0.0067(12) -0.0150(12) -0.0070(12) C10 0.0300(14) 0.0203(13) 0.0274(14) -0.0087(11) -0.0114(11) -0.0056(11) C11 0.0241(13) 0.0304(15) 0.0345(15) -0.0133(12) -0.0126(12) -0.0015(11) C12 0.0242(13) 0.0322(15) 0.0335(15) -0.0144(13) -0.0043(11) -0.0089(11) C13 0.0304(14) 0.0193(13) 0.0272(14) -0.0071(11) -0.0073(11) -0.0072(11) C14 0.0241(13) 0.0208(13) 0.0321(14) -0.0090(11) -0.0097(11) -0.0013(10) C15 0.0235(13) 0.0249(14) 0.0280(14) -0.0087(11) -0.0047(11) -0.0068(11) S3 0.0301(3) 0.0270(3) 0.0196(3) -0.0077(3) -0.0105(3) -0.0083(3) S4 0.0284(3) 0.0239(3) 0.0211(3) -0.0043(3) -0.0106(2) -0.0101(3) O3 0.0343(10) 0.0253(10) 0.0215(9) -0.0046(8) -0.0102(8) -0.0117(8) O4 0.0341(10) 0.0253(10) 0.0279(10) -0.0097(9) -0.0158(8) -0.0056(8) N3 0.0259(11) 0.0222(11) 0.0173(10) -0.0051(9) -0.0079(9) -0.0073(9) N4 0.0213(10) 0.0250(11) 0.0184(10) -0.0082(9) -0.0066(8) -0.0049(9) C16 0.0195(11) 0.0216(13) 0.0181(12) -0.0062(10) -0.0046(9) -0.0032(10) C17 0.0196(11) 0.0209(13) 0.0178(12) -0.0056(10) -0.0046(9) -0.0032(10) C18 0.0169(11) 0.0221(13) 0.0187(12) -0.0077(10) -0.0035(9) -0.0025(9) C19 0.0180(11) 0.0216(13) 0.0208(12) -0.0091(10) -0.0042(9) -0.0030(10) C20 0.0224(12) 0.0228(13) 0.0173(12) -0.0059(10) -0.0057(10) -0.0020(10) C21 0.0181(11) 0.0251(13) 0.0221(12) -0.0120(11) -0.0076(10) -0.0002(10) C22 0.0218(12) 0.0209(13) 0.0249(13) -0.0091(11) -0.0060(10) -0.0047(10) C23 0.0229(12) 0.0228(13) 0.0199(12) -0.0063(10) -0.0066(10) -0.0034(10) C24 0.0301(14) 0.0246(14) 0.0269(14) -0.0092(11) -0.0096(11) -0.0097(11) C25 0.0205(12) 0.0241(13) 0.0269(13) -0.0074(11) -0.0077(10) -0.0082(10) C26 0.0235(13) 0.0296(15) 0.0322(15) -0.0150(12) -0.0043(11) -0.0084(11) C27 0.0221(13) 0.0208(14) 0.0428(17) -0.0116(12) -0.0053(12) -0.0037(10) C28 0.0239(13) 0.0233(14) 0.0329(15) -0.0009(12) -0.0060(11) -0.0068(11) C29 0.0240(13) 0.0296(15) 0.0265(14) -0.0088(12) -0.0038(11) -0.0068(11) C30 0.0217(12) 0.0218(13) 0.0301(14) -0.0099(11) -0.0074(11) -0.0048(10) C31 0.0448(19) 0.051(2) 0.0349(17) -0.0181(15) -0.0082(14) -0.0165(16) Cl1 0.0650(12) 0.0526(11) 0.0532(11) -0.0247(9) 0.0188(9) -0.0339(9) Cl2 0.0574(11) 0.0547(11) 0.0867(15) -0.0467(11) 0.0009(10) -0.0157(9) Cl3 0.1172(19) 0.0625(12) 0.0413(10) 0.0100(9) -0.0460(11) -0.0488(13) C31' 0.0448(19) 0.051(2) 0.0349(17) -0.0181(15) -0.0082(14) -0.0165(16) Cl1' 0.262(5) 0.0535(14) 0.0460(12) 0.0102(10) -0.0433(19) -0.084(2) Cl2' 0.0670(11) 0.0606(11) 0.0290(8) -0.0161(8) -0.0098(8) -0.0103(9) Cl3' 0.0426(12) 0.209(4) 0.132(3) -0.115(3) -0.0122(14) -0.0222(17) 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' 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' Cl Cl 0.3639 0.7018 '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 C1 S2 C9 102.06(13) . . C4 O1 H1O 108(2) . . C6 O2 H2O 108(3) . . C1 N1 N2 120.7(2) . . C1 N1 H1N 121(2) . . N2 N1 H1N 118(2) . . C2 N2 N1 116.2(2) . . N1 C1 S1 120.7(2) . . N1 C1 S2 114.43(19) . . S1 C1 S2 124.88(16) . . N2 C2 C3 121.5(2) . . N2 C2 H2 119.3 . . C3 C2 H2 119.3 . . C8 C3 C4 117.9(2) . . C8 C3 C2 119.8(2) . . C4 C3 C2 122.3(2) . . O1 C4 C5 117.3(2) . . O1 C4 C3 122.6(2) . . C5 C4 C3 120.1(2) . . C6 C5 C4 120.6(2) . . C6 C5 H5 119.7 . . C4 C5 H5 119.7 . . O2 C6 C5 122.1(2) . . O2 C6 C7 117.3(2) . . C5 C6 C7 120.6(2) . . C8 C7 C6 118.5(2) . . C8 C7 H7 120.8 . . C6 C7 H7 120.8 . . C7 C8 C3 122.4(2) . . C7 C8 H8 118.8 . . C3 C8 H8 118.8 . . C10 C9 S2 108.38(18) . . C10 C9 H9A 110.0 . . S2 C9 H9A 110.0 . . C10 C9 H9B 110.0 . . S2 C9 H9B 110.0 . . H9A C9 H9B 108.4 . . C11 C10 C15 119.0(3) . . C11 C10 C9 120.3(2) . . C15 C10 C9 120.7(3) . . C12 C11 C10 120.4(3) . . C12 C11 H11 119.8 . . C10 C11 H11 119.8 . . C11 C12 C13 120.3(3) . . C11 C12 H12 119.9 . . C13 C12 H12 119.9 . . C12 C13 C14 120.1(3) . . C12 C13 H13 120.0 . . C14 C13 H13 120.0 . . C15 C14 C13 119.7(2) . . C15 C14 H14 120.1 . . C13 C14 H14 120.1 . . C14 C15 C10 120.6(3) . . C14 C15 H15 119.7 . . C10 C15 H15 119.7 . . C16 S4 C24 101.78(12) . . C19 O3 H3O 108(3) . . C21 O4 H4O 113(3) . . C16 N3 N4 119.5(2) . . C16 N3 H3N 120(2) . . N4 N3 H3N 120(2) . . C17 N4 N3 116.9(2) . . N3 C16 S3 121.44(19) . . N3 C16 S4 114.31(18) . . S3 C16 S4 124.25(16) . . N4 C17 C18 121.1(2) . . N4 C17 H17 119.4 . . C18 C17 H17 119.4 . . C23 C18 C19 118.1(2) . . C23 C18 C17 119.3(2) . . C19 C18 C17 122.6(2) . . O3 C19 C20 117.1(2) . . O3 C19 C18 122.7(2) . . C20 C19 C18 120.2(2) . . C21 C20 C19 120.1(2) . . C21 C20 H20 120.0 . . C19 C20 H20 120.0 . . O4 C21 C20 117.0(2) . . O4 C21 C22 121.8(2) . . C20 C21 C22 121.2(2) . . C23 C22 C21 118.5(2) . . C23 C22 H22 120.8 . . C21 C22 H22 120.8 . . C22 C23 C18 122.0(2) . . C22 C23 H23 119.0 . . C18 C23 H23 119.0 . . C25 C24 S4 108.18(17) . . C25 C24 H24A 110.1 . . S4 C24 H24A 110.1 . . C25 C24 H24B 110.1 . . S4 C24 H24B 110.1 . . H24A C24 H24B 108.4 . . C30 C25 C26 118.8(3) . . C30 C25 C24 120.5(2) . . C26 C25 C24 120.7(2) . . C27 C26 C25 120.7(3) . . C27 C26 H26 119.7 . . C25 C26 H26 119.7 . . C28 C27 C26 120.1(3) . . C28 C27 H27 119.9 . . C26 C27 H27 119.9 . . C27 C28 C29 119.7(3) . . C27 C28 H28 120.1 . . C29 C28 H28 120.1 . . C28 C29 C30 120.5(3) . . C28 C29 H29 119.8 . . C30 C29 H29 119.8 . . C29 C30 C25 120.1(2) . . C29 C30 H30 120.0 . . C25 C30 H30 120.0 . . Cl3 C31 Cl1 114.0(2) . . Cl3 C31 Cl2 111.0(2) . . Cl1 C31 Cl2 104.6(2) . . Cl3 C31 H31 109.0 . . Cl1 C31 H31 109.0 . . Cl2 C31 H31 109.0 . . Cl1' C31' Cl2' 113.8(2) . . Cl1' C31' Cl3' 118.7(3) . . Cl2' C31' Cl3' 105.1(2) . . Cl1' C31' H31' 106.1 . . Cl2' C31' H31' 106.1 . . Cl3' C31' H31' 106.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 C1 1.680(3) . S2 C1 1.755(3) . S2 C9 1.816(3) . O1 C4 1.352(3) . O1 H1O 0.835(10) . O2 C6 1.352(3) . O2 H2O 0.77(4) . N1 C1 1.327(3) . N1 N2 1.377(3) . N1 H1N 0.881(10) . N2 C2 1.289(3) . C2 C3 1.441(3) . C2 H2 0.9500 . C3 C8 1.406(4) . C3 C4 1.419(3) . C4 C5 1.388(3) . C5 C6 1.385(4) . C5 H5 0.9500 . C6 C7 1.410(4) . C7 C8 1.379(4) . C7 H7 0.9500 . C8 H8 0.9500 . C9 C10 1.512(4) . C9 H9A 0.9900 . C9 H9B 0.9900 . C10 C11 1.394(4) . C10 C15 1.403(4) . C11 C12 1.385(4) . C11 H11 0.9500 . C12 C13 1.388(4) . C12 H12 0.9500 . C13 C14 1.392(4) . C13 H13 0.9500 . C14 C15 1.386(4) . C14 H14 0.9500 . C15 H15 0.9500 . S3 C16 1.675(2) . S4 C16 1.749(3) . S4 C24 1.823(3) . O3 C19 1.351(3) . O3 H3O 0.78(4) . O4 C21 1.369(3) . O4 H4O 0.75(4) . N3 C16 1.340(3) . N3 N4 1.376(3) . N3 H3N 0.875(10) . N4 C17 1.291(3) . C17 C18 1.446(3) . C17 H17 0.9500 . C18 C23 1.405(4) . C18 C19 1.417(4) . C19 C20 1.389(3) . C20 C21 1.380(4) . C20 H20 0.9500 . C21 C22 1.404(4) . C22 C23 1.380(3) . C22 H22 0.9500 . C23 H23 0.9500 . C24 C25 1.508(4) . C24 H24A 0.9900 . C24 H24B 0.9900 . C25 C30 1.395(4) . C25 C26 1.399(4) . C26 C27 1.387(4) . C26 H26 0.9500 . C27 C28 1.384(4) . C27 H27 0.9500 . C28 C29 1.386(4) . C28 H28 0.9500 . C29 C30 1.393(4) . C29 H29 0.9500 . C30 H30 0.9500 . C31 Cl3 1.660(4) . C31 Cl1 1.774(4) . C31 Cl2 1.832(4) . C31 H31 1.0000 . C31' Cl1' 1.628(4) . C31' Cl2' 1.773(4) . C31' Cl3' 1.815(4) . C31' H31' 1.0000 . 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 O1 H1O N2 0.83(3) 1.91(3) 2.653(3) 148(3) . O3 H3O N4 0.78(4) 1.97(4) 2.663(3) 148(4) . N1 H1N S3 0.88(2) 2.46(2) 3.323(2) 168(2) 2_665 N3 H3N S1 0.88(2) 2.53(2) 3.394(2) 171(2) 2_665 O2 H2O O4 0.76(4) 2.09(4) 2.841(3) 170(4) 2_766 O4 H4O Cg1 0.75(4) 3.00(4) 3.735(3) 170(4) 1_665 C27 H27 O2 0.95 2.59 3.206(4) 122 1_545 C11 H11 Cg2 0.95 2.91 3.541(3) 125 1_455 C29 H29 Cg1 0.95 2.87 3.506(3) 125 2_656 C26 H26 Cl1 0.95 2.75 3.488(4) 135 2_765 C31 H31 Cl2 1.00 2.66 3.512(4) 143 2_675 C31' H31' S1 1.00 2.77 3.579(4) 139 2_665 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 C1 N1 N2 C2 171.8(2) . . . . N2 N1 C1 S1 -176.24(18) . . . . N2 N1 C1 S2 3.8(3) . . . . C9 S2 C1 N1 -177.9(2) . . . . C9 S2 C1 S1 2.2(2) . . . . N1 N2 C2 C3 -178.7(2) . . . . N2 C2 C3 C8 -179.3(2) . . . . N2 C2 C3 C4 0.9(4) . . . . C8 C3 C4 O1 179.0(2) . . . . C2 C3 C4 O1 -1.3(4) . . . . C8 C3 C4 C5 -0.4(4) . . . . C2 C3 C4 C5 179.4(2) . . . . O1 C4 C5 C6 179.7(2) . . . . C3 C4 C5 C6 -0.9(4) . . . . C4 C5 C6 O2 -178.9(2) . . . . C4 C5 C6 C7 1.9(4) . . . . O2 C6 C7 C8 179.2(2) . . . . C5 C6 C7 C8 -1.5(4) . . . . C6 C7 C8 C3 0.2(4) . . . . C4 C3 C8 C7 0.7(4) . . . . C2 C3 C8 C7 -179.1(2) . . . . C1 S2 C9 C10 -175.43(19) . . . . S2 C9 C10 C11 97.7(3) . . . . S2 C9 C10 C15 -81.2(3) . . . . C15 C10 C11 C12 0.0(4) . . . . C9 C10 C11 C12 -178.9(2) . . . . C10 C11 C12 C13 0.6(4) . . . . C11 C12 C13 C14 -1.0(4) . . . . C12 C13 C14 C15 0.8(4) . . . . C13 C14 C15 C10 -0.2(4) . . . . C11 C10 C15 C14 -0.2(4) . . . . C9 C10 C15 C14 178.7(2) . . . . C16 N3 N4 C17 179.3(2) . . . . N4 N3 C16 S3 178.63(18) . . . . N4 N3 C16 S4 -1.7(3) . . . . C24 S4 C16 N3 176.56(19) . . . . C24 S4 C16 S3 -3.8(2) . . . . N3 N4 C17 C18 179.1(2) . . . . N4 C17 C18 C23 177.0(2) . . . . N4 C17 C18 C19 -3.4(4) . . . . C23 C18 C19 O3 179.5(2) . . . . C17 C18 C19 O3 -0.1(4) . . . . C23 C18 C19 C20 0.3(4) . . . . C17 C18 C19 C20 -179.3(2) . . . . O3 C19 C20 C21 -179.4(2) . . . . C18 C19 C20 C21 -0.1(4) . . . . C19 C20 C21 O4 179.6(2) . . . . C19 C20 C21 C22 -0.3(4) . . . . O4 C21 C22 C23 -179.4(2) . . . . C20 C21 C22 C23 0.5(4) . . . . C21 C22 C23 C18 -0.3(4) . . . . C19 C18 C23 C22 -0.1(4) . . . . C17 C18 C23 C22 179.5(2) . . . . C16 S4 C24 C25 -174.94(18) . . . . S4 C24 C25 C30 57.9(3) . . . . S4 C24 C25 C26 -123.6(2) . . . . C30 C25 C26 C27 1.4(4) . . . . C24 C25 C26 C27 -177.1(2) . . . . C25 C26 C27 C28 -1.9(4) . . . . C26 C27 C28 C29 0.3(4) . . . . C27 C28 C29 C30 1.7(4) . . . . C28 C29 C30 C25 -2.2(4) . . . . C26 C25 C30 C29 0.7(4) . . . . C24 C25 C30 C29 179.1(2) . . . . loop_ _geom_extra_tabled_col_1 _geom_extra_tabled_col_2 _geom_extra_tabled_col_3 _geom_extra_tabled_col_4 Contact ; ; 'Percentage contribution' ; ; ; ; (I) S1-molecule S3-molecule H...H 26.7 29.7 27.6 H...Cl/Cl...H 19.8 8.0 11.3 H...C/C...H 17.6 21.8 23.0 H...S/S...H 14.3 14.8 14.2 H...O/O...H 10.3 12.1 10.0 Others 11.3 13.6 13.9 loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item {bd0b2012-7d0e-400e-9f98-5975b283b8fe} '_geom_extra_table_headA' {bd0b2012-7d0e-400e-9f98-5975b283b8fe} '_geom_hbond_atom_site_label_D' {bd0b2012-7d0e-400e-9f98-5975b283b8fe} '_geom_extra_table_headB' {bd0b2012-7d0e-400e-9f98-5975b283b8fe} '_geom_extra_table_headD' {bd0b2012-7d0e-400e-9f98-5975b283b8fe} '_geom_extra_table_headC' {92d4c804-1fc9-4242-84e8-84b0d42cfb38} '_publcif_info_datablock.publ_exptl' loop_ _publcif_info_cif.paper_type EE loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure {bd0b2012-7d0e-400e-9f98-5975b283b8fe} y y y {92d4c804-1fc9-4242-84e8-84b0d42cfb38} ? ? ? loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max _cod_database_fobs_code 2022644