#------------------------------------------------------------------------------ #$Date: 2021-11-04 03:46:42 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270296 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565121.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_1565121 loop_ _publ_author_name 'Hu, Chen' 'Wang, Meiyi' 'Han, Xiao' 'Fan, Jingyi' 'Wei, Donghui' 'Ding, Jie' 'Ma, Zhiwei' 'Xiao, Guanjun' 'Zou, Bo' 'Hou, Hongwei' _publ_section_title ; Fascinating Supramolecular Assembly through Noncovalent Interactions Involving Anions in Organic Ionic Crystals ; _journal_issue 40 _journal_name_full 'The Journal of Physical Chemistry C' _journal_page_first 22346 _journal_page_last 22353 _journal_paper_doi 10.1021/acs.jpcc.1c07151 _journal_volume 125 _journal_year 2021 _chemical_formula_moiety 'Cl, C16 H13 N6 S' _chemical_formula_sum 'C16 H13 Cl N6 S' _chemical_formula_weight 356.83 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-10-08 _audit_creation_method ; Olex2 1.2-beta (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 81.667(9) _cell_angle_beta 80.676(8) _cell_angle_gamma 65.115(7) _cell_formula_units_Z 2 _cell_length_a 8.1317(16) _cell_length_b 8.2472(19) _cell_length_c 13.369(3) _cell_measurement_reflns_used 6317 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 27.42 _cell_measurement_theta_min 2.73 _cell_volume 799.6(3) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_unetI/netI 0.0297 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 16506 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.587 _diffrn_reflns_theta_min 2.779 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.380 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6992 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1426 before and 0.0415 after correction. The Ratio of minimum to maximum transmission is 0.9378. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.482 _exptl_crystal_description plate _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.520 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 3688 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0399 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.2351P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1054 _refine_ls_wR_factor_ref 0.1097 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3011 _reflns_number_total 3688 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp1c07151_si_004.cif _cod_data_source_block a _cod_database_code 1565121 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.945 _shelx_estimated_absorpt_t_min 0.928 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups 2.a Aromatic/amide H refined with riding coordinates: N4(H4), N5(H5), N3(H3), C11(H11), C14(H14), C10(H10), C13(H13), C16(H16), C15(H15), C4(H4A), C2(H2), C1(H1), C3(H3A) ; _shelx_res_file ; TITL a_a.res in P-1 a.res created by SHELXL-2016/6 at 10:17:54 on 08-Oct-2020 REM Old TITL a in P-1 REM SHELXT solution in P-1 REM R1 0.185, Rweak 0.017, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C17 Cl N5 S CELL 0.71073 8.1317 8.2472 13.3691 81.667 80.676 65.115 ZERR 2 0.0016 0.0019 0.0031 0.009 0.008 0.007 LATT 1 SFAC C H Cl N S UNIT 32 26 2 12 2 L.S. 10 PLAN 20 SIZE 0.2 0.18 0.15 TEMP 0 BOND $H LIST 6 fmap 2 acta OMIT -1 0 1 OMIT 0 1 0 OMIT 3 6 9 REM REM REM WGHT 0.046900 0.235100 FVAR 0.71314 CL1 3 0.709470 0.036291 0.909007 11.00000 0.05243 0.04125 = 0.08580 0.00494 -0.02592 -0.01106 S1 5 0.011235 0.737620 0.625182 11.00000 0.04433 0.10567 = 0.06424 0.00384 -0.01529 -0.03263 N6 4 0.776591 0.795513 0.416146 11.00000 0.04777 0.06600 = 0.04271 -0.00312 -0.00778 -0.02075 N4 4 0.482044 0.800920 0.447287 11.00000 0.04550 0.07398 = 0.04489 0.00538 -0.01473 -0.02318 AFIX 43 H4 2 0.377932 0.842904 0.424134 11.00000 -1.20000 AFIX 0 N5 4 0.334796 0.352037 0.993794 11.00000 0.06542 0.03385 = 0.04879 0.00312 -0.01787 -0.01452 AFIX 43 H5 2 0.411366 0.242587 0.988180 11.00000 -1.20000 AFIX 0 N3 4 0.453272 0.417110 0.833131 11.00000 0.05643 0.03968 = 0.05135 0.00398 -0.00962 -0.00701 AFIX 43 H3 2 0.533317 0.308187 0.838037 11.00000 -1.20000 AFIX 0 N2 4 0.162025 0.781896 0.545910 11.00000 0.04329 0.07366 = 0.05109 -0.00125 -0.01523 -0.01983 N1 4 0.132448 0.619452 0.715094 11.00000 0.05124 0.07394 = 0.05624 0.00233 -0.01083 -0.02999 C6 1 0.488018 0.706756 0.541758 11.00000 0.04361 0.04993 = 0.04082 -0.00669 -0.00936 -0.01715 C7 1 0.318479 0.703529 0.588500 11.00000 0.04139 0.04668 = 0.04265 -0.00548 -0.01214 -0.01346 C11 1 0.636629 0.612214 0.594429 11.00000 0.03990 0.06274 = 0.04714 -0.00389 -0.00880 -0.01986 AFIX 43 H11 2 0.750628 0.607289 0.565866 11.00000 -1.20000 AFIX 0 C5 1 0.615900 0.839081 0.383524 11.00000 0.05009 0.04977 = 0.04038 -0.00614 -0.00763 -0.01767 C12 1 0.333607 0.475904 0.915377 11.00000 0.04724 0.03922 = 0.04350 0.00265 -0.01592 -0.01728 C8 1 0.302288 0.610077 0.685867 11.00000 0.04373 0.04706 = 0.04696 -0.00510 -0.00730 -0.01743 C14 1 0.096708 0.695152 1.015131 11.00000 0.05593 0.04125 = 0.05203 -0.00559 -0.01623 -0.01383 AFIX 43 H14 2 0.016026 0.813738 1.022854 11.00000 -1.20000 AFIX 0 C9 1 0.458690 0.519536 0.738927 11.00000 0.04908 0.04074 = 0.04338 -0.00194 -0.01017 -0.01235 C10 1 0.619232 0.522756 0.690824 11.00000 0.04161 0.05364 = 0.04976 -0.00252 -0.01504 -0.00998 AFIX 43 H10 2 0.723431 0.461980 0.723933 11.00000 -1.20000 AFIX 0 C13 1 0.210349 0.652617 0.927484 11.00000 0.05870 0.03573 = 0.04815 0.00455 -0.01545 -0.01817 AFIX 43 H13 2 0.205854 0.741795 0.875362 11.00000 -1.20000 AFIX 0 C16 1 0.219964 0.393436 1.081089 11.00000 0.07827 0.04929 = 0.04288 0.00546 -0.01532 -0.03038 AFIX 43 H16 2 0.224507 0.303573 1.132776 11.00000 -1.20000 AFIX 0 C15 1 0.099649 0.563506 1.093365 11.00000 0.06300 0.05457 = 0.04619 -0.00471 -0.01007 -0.02644 AFIX 43 H15 2 0.020286 0.592256 1.152859 11.00000 -1.20000 AFIX 0 C4 1 0.573950 0.922340 0.286573 11.00000 0.06031 0.05805 = 0.04903 0.00121 -0.01625 -0.02247 AFIX 43 H4A 2 0.459789 0.951900 0.266463 11.00000 -1.20000 AFIX 0 C2 1 0.872194 0.917409 0.254505 11.00000 0.06532 0.05915 = 0.04928 -0.00680 0.00347 -0.02753 AFIX 43 H2 2 0.962539 0.943033 0.212267 11.00000 -1.20000 AFIX 0 C1 1 0.900263 0.837123 0.350781 11.00000 0.04892 0.06688 = 0.05174 -0.00755 -0.00411 -0.02106 AFIX 43 H1 2 1.012710 0.809293 0.372659 11.00000 -1.20000 AFIX 0 C3 1 0.704948 0.959188 0.222102 11.00000 0.07851 0.05971 = 0.04275 0.00468 -0.01165 -0.02984 AFIX 43 H3A 2 0.681587 1.012164 0.156693 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_a.res in P-1 REM R1 = 0.0399 for 3011 Fo > 4sig(Fo) and 0.0496 for all 3688 data REM 217 parameters refined using 0 restraints END WGHT 0.0469 0.2353 REM Highest difference peak 0.520, deepest hole -0.425, 1-sigma level 0.045 Q1 1 0.7616 0.0417 0.8410 11.00000 0.05 0.52 Q2 1 0.3204 0.6595 0.6408 11.00000 0.05 0.21 Q3 1 0.2953 0.5708 0.9231 11.00000 0.05 0.17 Q4 1 0.3617 0.5972 0.7316 11.00000 0.05 0.16 Q5 1 0.1133 0.6837 0.5697 11.00000 0.05 0.16 Q6 1 0.4452 0.4687 0.7772 11.00000 0.05 0.14 Q7 1 0.3845 0.5385 0.7075 11.00000 0.05 0.14 Q8 1 0.8143 0.8611 0.3980 11.00000 0.05 0.14 Q9 1 0.7995 0.7834 0.4753 11.00000 0.05 0.14 Q10 1 0.2102 0.6705 0.9684 11.00000 0.05 0.14 Q11 1 0.5418 0.4707 0.6976 11.00000 0.05 0.13 Q12 1 0.7976 0.6946 0.4381 11.00000 0.05 0.13 Q13 1 0.4143 0.9786 0.4837 11.00000 0.05 0.13 Q14 1 0.6959 0.9161 0.4645 11.00000 0.05 0.13 Q15 1 0.6613 0.8793 0.2471 11.00000 0.05 0.12 Q16 1 0.6526 0.1645 0.9278 11.00000 0.05 0.12 Q17 1 0.7262 0.9898 0.4442 11.00000 0.05 0.12 Q18 1 0.6787 0.8562 0.4129 11.00000 0.05 0.12 Q19 1 0.1378 0.6276 1.0611 11.00000 0.05 0.12 Q20 1 0.2943 0.9322 0.6150 11.00000 0.05 0.12 ; _shelx_res_checksum 87957 _shelx_hkl_file ; -1 0 0 309.37 7.10 -2 0 0 36.80 1.10 -3 0 0 176.98 4.10 -3 0 0 175.08 4.10 -3 0 0 175.88 4.40 -4 0 0 41.80 1.20 -4 0 0 39.20 1.20 -4 0 0 39.50 1.40 -5 0 0 67.19 2.00 -5 0 0 70.19 2.20 -5 0 0 67.79 1.90 -6 0 0 77.69 2.30 -6 0 0 81.89 2.50 -6 0 0 78.39 2.40 -7 0 0 26.50 2.10 -7 0 0 28.30 1.60 -7 0 0 26.70 1.20 -7 0 0 26.70 1.20 -8 0 0 7.70 1.00 -8 0 0 7.00 1.50 -8 0 0 9.60 0.90 -9 0 0 5.70 0.80 -9 0 0 4.60 1.50 -9 0 0 6.20 1.10 -9 1 0 15.00 1.60 -9 1 0 10.70 1.20 -9 1 0 6.10 1.50 -8 1 0 12.80 1.20 -8 1 0 13.40 2.10 -8 1 0 12.60 1.30 -7 1 0 0.10 0.60 -7 1 0 0.30 0.50 -7 1 0 -0.20 0.80 -6 1 0 2.60 0.50 -6 1 0 2.90 0.50 -6 1 0 2.40 0.90 -5 1 0 43.00 1.60 -5 1 0 41.80 1.40 -5 1 0 38.90 2.20 -5 1 0 41.90 1.50 -4 1 0 3.70 0.50 -4 1 0 4.40 0.40 -4 1 0 3.60 0.70 -4 1 0 3.90 0.50 -3 1 0 11.00 0.90 -3 1 0 12.10 0.60 -2 1 0 890.31 19.70 -2 1 0 839.12 20.30 -2 1 0 864.31 19.70 1 -1 0 18.30 0.60 1 -1 0 17.30 0.60 -1 1 0 17.60 0.80 -1 1 0 18.50 0.60 -1 1 0 19.00 0.60 -1 1 0 17.50 0.70 0 -1 0 0.00 0.10 0 -1 0 0.00 0.10 -1 -1 0 156.08 3.50 -1 -1 0 149.69 3.50 -1 -1 0 148.79 3.70 -1 -1 0 139.89 3.50 1 1 0 149.79 3.50 1 1 0 150.88 3.50 -2 -1 0 103.29 2.70 -2 -1 0 104.19 2.40 -2 -1 0 102.69 2.50 2 1 0 102.49 2.40 2 1 0 102.89 2.80 -3 -1 0 29.80 1.20 -3 -1 0 31.10 0.90 -3 -1 0 31.50 0.90 3 1 0 33.20 1.20 -4 -1 0 219.78 5.20 -4 -1 0 215.18 5.60 -4 -1 0 222.28 5.20 4 1 0 225.68 5.70 -5 -1 0 11.50 0.80 -5 -1 0 10.50 0.60 -5 -1 0 11.60 0.60 -6 -1 0 96.69 3.20 -6 -1 0 96.39 2.70 -6 -1 0 97.09 2.60 -7 -1 0 212.98 5.50 -7 -1 0 216.88 5.70 -7 -1 0 213.18 5.30 -8 -1 0 7.20 0.90 -8 -1 0 7.90 0.70 -8 -1 0 5.70 1.30 -8 -1 0 8.10 0.90 -9 -1 0 5.40 1.20 -9 -1 0 4.90 0.70 -9 -1 0 5.00 1.00 -8 2 0 11.20 1.40 -8 2 0 10.20 1.70 -8 2 0 13.30 1.50 -7 2 0 -0.10 0.70 -7 2 0 0.20 0.70 -6 2 0 47.80 1.90 -6 2 0 49.60 2.10 -5 2 0 78.59 2.40 -5 2 0 78.49 3.40 -5 2 0 80.69 2.50 -5 2 0 82.99 2.50 -5 2 0 86.49 2.70 -4 2 0 40.40 1.40 -4 2 0 34.20 1.50 -4 2 0 38.70 1.40 -4 2 0 40.30 2.10 -3 2 0 238.88 5.90 -3 2 0 236.78 6.00 -3 2 0 242.68 5.90 2 -2 0 3.80 0.30 -2 2 0 5.30 0.80 -2 2 0 4.40 0.40 -2 2 0 5.00 0.50 -2 2 0 4.40 0.50 1 -2 0 288.47 7.90 1 -2 0 322.07 7.40 1 -2 0 321.37 7.60 -1 2 0 311.27 7.90 -1 2 0 322.27 7.50 -1 2 0 326.37 7.60 -1 2 0 312.17 7.50 0 -2 0 4.10 0.40 0 -2 0 2.40 0.30 0 -2 0 3.70 0.40 0 -2 0 4.30 0.50 0 2 0 3.90 0.40 0 2 0 2.90 0.30 0 2 0 4.10 0.40 0 2 0 3.90 0.40 -1 -2 0 2020.20 106.49 1 2 0 2215.98 106.99 -2 -2 0 3185.88 137.59 2 2 0 3400.76 138.69 -3 -2 0 8.10 0.40 -3 -2 0 8.30 0.60 -3 -2 0 7.60 0.50 -3 -2 0 7.90 0.50 3 2 0 8.20 0.40 3 2 0 8.80 0.40 3 2 0 8.60 0.70 -4 -2 0 188.38 4.50 -4 -2 0 184.38 4.60 -4 -2 0 191.18 5.10 4 2 0 192.78 5.20 -5 -2 0 223.98 6.00 -5 -2 0 227.98 5.40 -5 -2 0 225.88 5.50 5 2 0 224.88 6.20 -6 -2 0 55.39 1.80 -6 -2 0 54.29 1.60 -6 -2 0 54.89 2.10 6 2 0 57.09 2.30 -7 -2 0 49.00 2.10 -7 -2 0 50.89 1.50 -8 -2 0 30.90 1.50 -8 -2 0 30.90 1.20 -8 -2 0 32.60 1.70 -9 -2 0 1.70 0.50 -9 -2 0 2.00 0.80 -9 -2 0 1.40 0.60 -10 -2 0 13.90 2.00 -10 -2 0 19.10 1.80 -10 -2 0 17.50 1.10 -10 -2 0 18.00 1.50 -7 3 0 24.70 1.80 -7 3 0 22.20 2.40 -7 3 0 23.30 1.80 -6 3 0 23.60 1.60 -6 3 0 24.40 2.20 -6 3 0 21.30 1.50 -5 3 0 53.29 1.90 -5 3 0 54.89 2.20 -5 3 0 55.59 2.10 -4 3 0 0.90 0.40 -4 3 0 0.80 0.50 -4 3 0 0.50 0.50 -4 3 0 0.60 0.50 3 -3 0 437.56 10.10 3 -3 0 442.36 10.20 -3 3 0 434.96 10.50 -3 3 0 440.56 10.70 -3 3 0 435.86 10.50 -3 3 0 412.86 11.30 2 -3 0 385.76 9.50 2 -3 0 389.06 9.30 -2 3 0 390.96 9.50 -2 3 0 401.56 9.60 -2 3 0 379.96 10.10 -2 3 0 397.86 9.50 1 -3 0 74.99 2.30 1 -3 0 66.99 2.60 1 -3 0 72.49 2.20 -1 3 0 75.79 2.30 -1 3 0 71.49 2.20 -1 3 0 75.89 2.60 0 -3 0 206.78 5.70 0 -3 0 220.38 5.60 0 -3 0 218.78 5.60 0 -3 0 225.18 5.50 0 3 0 218.28 5.60 0 3 0 216.68 5.70 0 3 0 224.58 5.50 0 3 0 221.78 5.50 -1 -3 0 7.40 0.60 -1 -3 0 9.10 0.60 -1 -3 0 7.30 0.60 -1 -3 0 7.90 0.60 1 3 0 8.20 0.50 1 3 0 8.00 0.60 -2 -3 0 203.18 5.10 -2 -3 0 214.28 5.60 -2 -3 0 208.38 5.20 -2 -3 0 210.08 5.30 2 3 0 213.28 5.10 2 3 0 209.98 5.30 2 3 0 219.28 5.10 -3 -3 0 9.80 0.60 -3 -3 0 9.40 0.70 -3 -3 0 9.30 0.50 3 3 0 8.70 0.50 3 3 0 9.40 0.50 3 3 0 9.60 0.60 -4 -3 0 302.87 7.80 -4 -3 0 305.87 7.30 -4 -3 0 298.87 7.40 -4 -3 0 304.77 7.20 4 3 0 302.47 7.10 4 3 0 308.47 7.30 4 3 0 299.07 7.90 -5 -3 0 84.69 2.60 -5 -3 0 86.99 3.00 -5 -3 0 89.99 2.30 5 3 0 87.39 3.10 -6 -3 0 5.60 0.70 -6 -3 0 5.70 0.50 -6 -3 0 6.20 0.80 6 3 0 6.20 1.00 -7 -3 0 0.40 0.50 -7 -3 0 0.40 0.40 -7 -3 0 0.20 0.30 7 3 0 0.00 0.60 -8 -3 0 2.80 0.70 -8 -3 0 3.60 0.50 -8 -3 0 4.10 0.70 -9 -3 0 17.20 1.40 -9 -3 0 16.70 1.40 -9 -3 0 16.30 0.90 -10 -3 0 1.60 0.80 -10 -3 0 1.20 0.90 -7 4 0 6.40 1.50 -7 4 0 6.00 1.50 -6 4 0 7.10 1.20 -6 4 0 4.10 1.20 -6 4 0 7.70 1.30 -5 4 0 7.60 1.40 -5 4 0 7.80 0.80 -5 4 0 7.70 1.10 -5 4 0 7.20 1.10 -4 4 0 12.60 1.00 -4 4 0 11.50 1.20 -4 4 0 12.40 1.30 3 -4 0 90.99 2.60 3 -4 0 87.79 2.70 -3 4 0 84.89 2.80 -3 4 0 87.09 2.90 -3 4 0 87.29 3.00 -3 4 0 88.79 3.60 2 -4 0 93.89 3.00 2 -4 0 94.39 2.80 -2 4 0 96.29 3.00 -2 4 0 89.79 3.00 -2 4 0 96.09 3.50 -2 4 0 92.79 3.00 1 -4 0 132.89 3.90 1 -4 0 122.79 4.30 1 -4 0 134.99 3.70 -1 4 0 135.09 4.20 -1 4 0 138.39 3.90 -1 4 0 131.59 3.80 -1 4 0 137.09 3.90 0 -4 0 40.90 1.70 0 -4 0 42.50 1.90 0 -4 0 41.50 1.70 0 -4 0 43.40 1.60 0 4 0 40.50 1.70 0 4 0 41.00 1.70 0 4 0 44.70 1.60 0 4 0 45.10 1.70 -1 -4 0 226.08 6.00 -1 -4 0 226.68 6.20 -1 -4 0 245.88 6.30 1 4 0 238.08 6.00 1 4 0 242.08 6.30 1 4 0 230.68 6.10 1 4 0 234.98 5.90 -2 -4 0 1.90 0.40 -2 -4 0 1.70 0.40 -2 -4 0 1.00 0.30 -2 -4 0 1.10 0.30 2 4 0 1.50 0.40 2 4 0 2.00 0.30 2 4 0 2.30 0.50 -3 -4 0 8.20 0.70 -3 -4 0 7.70 0.60 -3 -4 0 7.90 0.80 -3 -4 0 9.10 0.60 3 4 0 7.90 0.70 3 4 0 8.00 0.50 3 4 0 9.10 0.50 -4 -4 0 525.85 12.50 -4 -4 0 544.25 12.40 -4 -4 0 522.45 13.10 -4 -4 0 527.75 12.70 4 4 0 522.35 12.60 4 4 0 523.95 13.30 4 4 0 543.95 12.30 -5 -4 0 26.90 1.50 -5 -4 0 26.60 1.10 -5 -4 0 26.60 1.20 5 4 0 23.50 1.60 5 4 0 26.30 1.10 5 4 0 26.30 1.00 -6 -4 0 118.69 3.90 -6 -4 0 115.79 3.20 -6 -4 0 115.99 3.30 -6 -4 0 118.59 3.50 6 4 0 113.59 2.90 6 4 0 116.79 4.10 -7 -4 0 31.00 1.80 -7 -4 0 30.50 1.20 -7 -4 0 31.60 1.50 -7 -4 0 32.00 1.50 7 4 0 32.70 2.60 -8 -4 0 -0.50 0.50 -8 -4 0 0.40 0.50 -8 -4 0 0.40 0.50 -8 -4 0 0.10 0.30 8 4 0 0.10 0.80 -9 -4 0 0.90 0.70 -9 -4 0 1.60 0.70 -9 -4 0 1.00 0.80 9 4 0 2.30 1.20 -10 -4 0 5.60 0.80 -10 -4 0 5.50 1.20 -10 -4 0 5.50 1.20 -10 -4 0 6.00 1.20 -6 5 0 2.10 1.00 -6 5 0 1.10 1.20 -6 5 0 1.50 1.30 -5 5 0 1.70 0.70 -5 5 0 0.80 1.00 -5 5 0 1.40 1.00 -4 5 0 13.60 1.40 -4 5 0 12.80 1.20 -4 5 0 13.70 1.50 -4 5 0 16.40 2.10 3 -5 0 0.20 0.40 3 -5 0 -0.20 0.60 -3 5 0 0.00 0.40 -3 5 0 0.50 0.50 -3 5 0 0.30 0.60 -3 5 0 0.70 0.60 2 -5 0 24.30 1.50 2 -5 0 26.70 1.40 -2 5 0 29.80 1.60 -2 5 0 25.70 1.80 -2 5 0 26.80 1.70 -2 5 0 25.30 1.50 1 -5 0 34.00 2.00 1 -5 0 41.60 1.70 1 -5 0 36.10 1.80 -1 5 0 38.90 1.80 -1 5 0 41.80 1.80 -1 5 0 37.80 2.00 -1 5 0 40.10 1.80 0 -5 0 46.40 2.00 0 -5 0 49.40 2.00 0 -5 0 46.10 1.80 0 -5 0 42.50 2.10 0 5 0 44.90 2.00 0 5 0 46.40 2.00 0 5 0 44.70 1.80 0 5 0 43.50 1.90 -1 -5 0 47.00 2.00 -1 -5 0 48.30 1.90 -1 -5 0 47.90 2.10 -1 -5 0 49.70 2.10 1 5 0 49.70 1.90 1 5 0 46.60 1.90 1 5 0 46.20 1.80 -2 -5 0 217.58 5.80 -2 -5 0 218.98 6.10 -2 -5 0 213.38 5.80 -2 -5 0 210.38 5.80 2 5 0 209.98 6.10 2 5 0 217.38 5.50 2 5 0 216.38 5.50 2 5 0 209.28 5.80 -3 -5 0 15.60 1.00 -3 -5 0 16.00 1.20 -3 -5 0 16.50 1.00 -3 -5 0 16.80 1.00 3 5 0 17.80 1.30 3 5 0 16.50 0.90 3 5 0 18.00 0.90 3 5 0 14.60 1.00 -4 -5 0 173.98 4.70 -4 -5 0 185.18 5.30 -4 -5 0 170.38 4.80 -4 -5 0 169.58 4.50 4 5 0 173.48 4.60 4 5 0 166.58 4.80 4 5 0 168.68 5.30 4 5 0 172.08 4.40 -5 -5 0 0.70 0.40 -5 -5 0 0.60 0.40 -5 -5 0 1.20 0.30 -5 -5 0 1.10 0.50 5 5 0 1.40 0.50 5 5 0 1.00 0.30 -6 -5 0 11.10 0.70 -6 -5 0 9.00 1.10 -6 -5 0 11.00 0.90 -6 -5 0 12.50 1.00 6 5 0 11.70 0.70 6 5 0 15.20 1.80 6 5 0 11.80 0.90 -7 -5 0 1.50 0.40 -7 -5 0 1.40 0.60 -7 -5 0 2.30 0.70 -7 -5 0 1.60 0.70 7 5 0 1.70 0.90 -8 -5 0 5.30 0.70 -8 -5 0 6.30 1.00 -8 -5 0 5.80 1.00 8 5 0 7.10 1.40 -9 -5 0 1.70 0.80 -9 -5 0 2.10 0.90 -9 -5 0 1.30 0.60 9 5 0 2.20 1.30 -10 -5 0 1.10 1.30 -10 -5 0 1.70 0.80 -10 -5 0 2.10 1.00 -5 6 0 -0.10 0.90 -5 6 0 -0.10 1.00 -5 6 0 0.30 1.00 -5 6 0 0.40 1.60 -4 6 0 10.40 1.70 -4 6 0 11.00 1.30 -4 6 0 12.10 1.70 -4 6 0 10.20 1.40 3 -6 0 19.30 1.60 3 -6 0 21.20 1.40 -3 6 0 24.30 2.00 -3 6 0 24.40 1.70 -3 6 0 22.10 1.90 -3 6 0 24.80 1.80 2 -6 0 3.30 0.90 2 -6 0 1.80 0.60 -2 6 0 2.90 0.90 -2 6 0 3.50 0.90 -2 6 0 3.70 0.80 -2 6 0 4.00 1.00 1 -6 0 52.29 2.20 -1 6 0 53.79 2.30 -1 6 0 52.29 2.40 -1 6 0 52.29 2.50 -1 6 0 55.49 2.40 0 -6 0 0.30 0.40 0 -6 0 0.60 0.50 0 -6 0 0.20 0.50 0 -6 0 0.60 0.60 0 6 0 0.90 0.50 0 6 0 0.40 0.50 0 6 0 0.20 0.40 0 6 0 0.00 0.50 -1 -6 0 4.10 0.90 -1 -6 0 2.90 0.70 -1 -6 0 2.60 0.70 -1 -6 0 3.00 0.80 1 6 0 3.70 0.70 1 6 0 3.00 0.50 1 6 0 2.40 0.70 -2 -6 0 56.19 2.50 -2 -6 0 62.49 2.50 -2 -6 0 64.09 2.70 -2 -6 0 62.79 2.40 2 6 0 60.29 2.70 2 6 0 64.79 2.20 2 6 0 63.19 2.50 2 6 0 62.69 2.20 -3 -6 0 8.70 0.90 -3 -6 0 7.00 1.00 -3 -6 0 6.70 0.90 -3 -6 0 7.00 0.90 3 6 0 8.30 0.70 3 6 0 7.60 0.90 3 6 0 8.10 0.70 3 6 0 7.60 1.10 -4 -6 0 3.70 0.80 -4 -6 0 3.90 0.70 -4 -6 0 2.80 0.60 -4 -6 0 4.30 0.80 4 6 0 2.70 0.60 4 6 0 3.80 0.60 4 6 0 3.00 0.50 -5 -6 0 55.09 2.60 -5 -6 0 53.69 2.20 -5 -6 0 50.59 2.10 -5 -6 0 50.59 1.90 5 6 0 48.40 2.60 5 6 0 51.09 2.00 5 6 0 54.29 1.80 5 6 0 55.99 2.20 -6 -6 0 54.99 2.20 -6 -6 0 55.99 2.00 -6 -6 0 54.79 2.30 -6 -6 0 59.79 2.80 6 6 0 56.89 2.90 6 6 0 55.49 1.80 6 6 0 55.39 2.20 -7 -6 0 29.60 1.30 -7 -6 0 29.40 2.00 -7 -6 0 26.60 1.50 -7 -6 0 31.20 1.70 7 6 0 27.20 1.20 7 6 0 24.90 2.20 7 6 0 31.40 1.50 -8 -6 0 9.80 0.90 -8 -6 0 10.30 1.40 -8 -6 0 10.30 1.10 -8 -6 0 12.00 1.40 -9 -6 0 11.40 1.50 -9 -6 0 10.10 1.60 -9 -6 0 9.40 1.20 -9 -6 0 8.00 0.90 9 6 0 9.90 2.10 -10 -6 0 5.30 1.30 -10 -6 0 3.60 0.80 -10 -6 0 3.60 1.30 -10 -6 0 5.50 1.20 10 6 0 5.10 2.20 -4 7 0 -0.90 1.10 -4 7 0 -0.60 0.90 -4 7 0 -0.20 1.20 3 -7 0 5.10 1.00 3 -7 0 5.50 1.30 -3 7 0 6.10 1.40 -3 7 0 6.10 1.20 -3 7 0 6.90 1.40 -3 7 0 5.00 1.40 2 -7 0 14.60 1.40 2 -7 0 15.80 1.70 -2 7 0 16.90 1.50 -2 7 0 17.40 1.90 -2 7 0 14.00 1.70 -2 7 0 16.70 1.80 1 -7 0 5.50 1.20 1 -7 0 4.80 1.00 -1 7 0 6.20 1.20 -1 7 0 4.90 1.10 -1 7 0 4.80 0.90 -1 7 0 2.30 1.20 0 -7 0 3.60 0.80 0 -7 0 7.50 1.20 0 -7 0 5.50 1.20 0 -7 0 6.60 1.20 0 7 0 6.40 0.90 0 7 0 6.00 1.20 0 7 0 3.90 0.80 0 7 0 5.10 1.00 -1 -7 0 39.50 2.20 -1 -7 0 35.90 1.90 -1 -7 0 31.10 2.20 -1 -7 0 38.70 2.20 1 7 0 39.40 1.90 1 7 0 38.70 2.30 1 7 0 37.10 1.90 -2 -7 0 23.40 1.70 -2 -7 0 21.60 1.70 -2 -7 0 24.00 1.60 -2 -7 0 23.60 1.80 2 7 0 23.70 1.40 2 7 0 23.40 1.80 2 7 0 21.30 1.60 2 7 0 26.20 1.40 -3 -7 0 1.10 0.70 -3 -7 0 0.60 0.60 -3 -7 0 0.70 0.60 -3 -7 0 0.80 0.60 3 7 0 0.90 0.40 3 7 0 1.50 0.80 3 7 0 0.90 0.40 3 7 0 0.90 0.60 -4 -7 0 -0.50 0.60 -4 -7 0 0.20 0.50 -4 -7 0 -0.40 0.50 -4 -7 0 0.20 0.60 4 7 0 0.20 0.30 4 7 0 -0.40 0.30 4 7 0 0.00 0.60 4 7 0 0.00 0.60 -5 -7 0 8.50 1.00 -5 -7 0 7.60 1.10 -5 -7 0 5.80 1.00 5 7 0 7.50 0.80 5 7 0 7.00 0.90 5 7 0 9.10 1.60 5 7 0 8.90 1.20 -6 -7 0 26.60 1.80 -6 -7 0 29.10 2.00 -6 -7 0 25.00 1.40 6 7 0 29.00 1.30 6 7 0 25.70 1.70 -7 -7 0 2.30 0.80 -7 -7 0 1.90 0.80 -7 -7 0 1.80 0.80 -7 -7 0 1.70 0.60 7 7 0 3.00 1.00 7 7 0 2.50 0.50 -8 -7 0 -0.50 0.80 -8 -7 0 0.00 0.50 -8 -7 0 0.70 0.90 -8 -7 0 0.20 0.70 8 7 0 0.50 1.30 8 7 0 -0.20 0.60 8 7 0 0.20 0.50 -9 -7 0 0.50 1.00 -9 -7 0 1.50 1.00 -9 -7 0 1.10 0.60 -9 -7 0 2.20 1.20 9 7 0 1.10 1.60 3 -8 0 8.00 1.30 3 -8 0 8.60 1.70 -3 8 0 7.70 1.80 -3 8 0 6.80 1.70 -3 8 0 6.50 1.40 2 -8 0 5.10 1.20 2 -8 0 5.90 1.70 -2 8 0 5.00 1.50 -2 8 0 5.90 1.20 -2 8 0 6.10 1.40 1 -8 0 13.90 1.60 -1 8 0 11.80 1.50 -1 8 0 14.20 1.50 -1 8 0 13.20 1.90 -1 8 0 16.90 2.10 0 -8 0 3.20 1.00 0 8 0 1.90 1.20 0 8 0 3.00 1.10 0 8 0 3.00 0.80 0 8 0 2.20 0.70 -1 -8 0 22.80 1.70 -1 -8 0 24.90 1.90 -1 -8 0 20.70 2.20 1 8 0 24.40 1.50 1 8 0 26.20 1.60 1 8 0 23.00 2.90 1 8 0 23.50 2.20 -2 -8 0 24.60 1.90 -2 -8 0 21.20 2.00 -2 -8 0 23.90 1.80 2 8 0 23.10 2.10 2 8 0 23.60 1.50 -3 -8 0 0.50 0.70 -3 -8 0 -0.20 0.60 -3 -8 0 -0.20 0.80 3 8 0 0.00 0.40 3 8 0 -0.70 0.80 3 8 0 0.30 0.40 -4 -8 0 72.49 3.10 -4 -8 0 74.79 3.10 -4 -8 0 69.29 3.40 4 8 0 76.29 2.60 4 8 0 74.59 2.60 -5 -8 0 4.60 1.20 -5 -8 0 6.10 1.30 -5 -8 0 7.10 1.10 -5 -8 0 6.40 1.20 5 8 0 7.10 0.80 5 8 0 7.00 0.90 5 8 0 6.10 1.30 -6 -8 0 1.70 1.10 -6 -8 0 0.80 0.70 -6 -8 0 -0.20 0.60 6 8 0 0.80 0.50 6 8 0 0.60 0.50 6 8 0 0.60 1.20 6 8 0 0.50 1.00 -7 -8 0 4.30 1.20 -7 -8 0 5.80 1.40 -7 -8 0 4.30 1.10 7 8 0 3.50 0.70 7 8 0 3.50 1.50 7 8 0 5.40 1.10 -8 -8 0 11.80 1.80 -8 -8 0 11.10 1.70 -8 -8 0 10.50 1.50 -8 -8 0 12.40 1.70 8 8 0 11.60 1.40 8 8 0 11.20 1.10 -9 -8 0 -0.10 0.70 -9 -8 0 -0.70 1.10 -9 -8 0 -0.80 1.00 9 8 0 0.10 0.70 1 -9 0 2.10 1.90 1 -9 0 -0.30 1.20 -1 9 0 0.50 1.40 -1 9 0 -0.60 1.60 -1 9 0 -0.20 1.00 0 -9 0 13.00 1.70 0 -9 0 13.50 2.30 0 9 0 16.30 1.70 0 9 0 14.50 1.80 0 9 0 18.90 2.50 -1 -9 0 11.30 2.00 -1 -9 0 10.80 1.50 1 9 0 10.30 1.30 1 9 0 8.20 1.20 1 9 0 10.00 1.80 -2 -9 0 1.70 1.40 -2 -9 0 2.10 1.10 -2 -9 0 0.50 0.90 -2 -9 0 2.10 1.40 2 9 0 2.10 0.70 2 9 0 2.10 1.30 -3 -9 0 27.80 2.60 -3 -9 0 30.50 2.20 -3 -9 0 29.70 2.60 -3 -9 0 31.30 2.40 3 9 0 30.10 1.70 3 9 0 27.20 2.80 3 9 0 29.00 2.50 3 9 0 31.60 1.70 -4 -9 0 18.40 2.10 -4 -9 0 15.80 1.90 -4 -9 0 16.60 2.00 -4 -9 0 13.10 2.10 4 9 0 12.00 1.80 4 9 0 14.70 1.20 4 9 0 14.90 2.00 4 9 0 14.10 1.20 -5 -9 0 30.80 2.40 -5 -9 0 29.90 2.50 -5 -9 0 33.00 2.30 5 9 0 32.40 1.80 5 9 0 33.70 1.70 5 9 0 37.20 2.70 5 9 0 21.20 4.30 -6 -9 0 5.10 1.20 -6 -9 0 9.80 1.50 -6 -9 0 6.80 1.30 6 9 0 6.20 1.00 6 9 0 5.70 0.80 -7 -9 0 2.60 1.10 -7 -9 0 3.60 1.30 -7 -9 0 3.90 1.10 7 9 0 2.70 0.70 -8 -9 0 1.80 1.00 -8 -9 0 2.70 1.20 8 9 0 1.40 1.40 -1 -10 0 6.40 1.60 1 10 0 8.30 1.50 -2 -10 0 1.00 1.20 -2 -10 0 1.00 1.20 2 10 0 2.40 0.90 2 10 0 1.30 0.90 -3 -10 0 8.10 2.00 -3 -10 0 9.10 1.60 -3 -10 0 8.80 1.70 3 10 0 8.40 1.10 -4 -10 0 4.30 1.50 -4 -10 0 6.10 1.80 -4 -10 0 4.50 2.00 4 10 0 3.10 0.80 4 10 0 3.40 0.80 -5 -10 0 2.00 1.50 5 10 0 1.90 0.80 5 10 0 3.30 0.90 -6 -10 0 0.70 1.10 -6 -10 0 1.30 1.50 -6 -10 0 1.10 1.20 6 10 0 0.30 0.70 6 10 0 -0.50 0.70 -7 -10 0 4.60 1.50 -7 -10 0 5.20 1.90 -7 -10 0 5.70 1.60 7 10 0 6.30 1.00 6 10 -1 2.40 0.90 6 10 -1 1.40 0.80 -6 -10 1 0.80 1.30 -6 -10 1 2.80 1.40 5 10 -1 7.60 1.10 5 10 -1 12.50 1.40 -5 -10 1 10.70 1.80 -5 -10 1 10.70 2.00 4 10 -1 1.30 0.90 4 10 -1 1.60 0.80 -4 -10 1 4.60 1.80 -4 -10 1 0.80 1.30 3 10 -1 10.90 1.50 3 10 -1 11.10 1.30 -3 -10 1 10.00 2.10 -3 -10 1 10.70 1.80 2 10 -1 6.90 1.30 2 10 -1 6.90 1.20 -2 -10 1 6.70 1.60 8 9 -1 12.80 1.30 -8 -9 1 13.80 1.70 -8 -9 1 12.10 2.10 7 9 -1 -0.50 0.60 -7 -9 1 0.10 1.10 -7 -9 1 0.50 0.90 -7 -9 1 0.30 1.00 6 9 -1 12.40 1.10 6 9 -1 14.80 2.00 6 9 -1 10.00 1.20 -6 -9 1 14.10 2.00 -6 -9 1 11.70 1.60 -6 -9 1 18.90 2.10 5 9 -1 18.40 1.30 5 9 -1 20.00 3.60 5 9 -1 17.00 2.10 -5 -9 1 12.60 1.70 -5 -9 1 13.20 1.70 -5 -9 1 19.90 2.10 4 9 -1 2.30 0.70 4 9 -1 4.70 1.40 4 9 -1 4.40 2.20 4 9 -1 4.60 0.80 -4 -9 1 5.90 1.30 -4 -9 1 4.00 1.30 -4 -9 1 4.70 1.30 3 9 -1 8.40 1.10 3 9 -1 9.40 1.10 -3 -9 1 8.70 1.60 -3 -9 1 9.10 1.70 -3 -9 1 9.60 1.90 -3 -9 1 8.20 1.40 2 9 -1 16.50 1.40 2 9 -1 20.60 1.50 2 9 -1 14.80 2.00 -2 -9 1 21.40 3.50 -2 -9 1 16.10 1.90 -2 -9 1 14.60 1.70 -2 -9 1 16.10 2.10 1 9 -1 1.00 1.40 1 9 -1 1.00 0.70 -1 -9 1 2.10 1.10 -1 -9 1 0.60 1.60 -1 -9 1 0.90 1.50 0 9 -1 2.50 0.90 0 9 -1 2.80 1.60 0 -9 1 0.70 1.70 0 -9 1 1.90 1.20 -1 9 -1 3.40 1.20 -1 9 -1 1.20 1.80 -1 9 -1 2.80 1.10 1 -9 1 2.90 1.30 1 -9 1 2.80 2.10 9 8 -1 0.10 0.70 -9 -8 1 1.10 0.80 -9 -8 1 1.80 1.20 -9 -8 1 0.00 1.10 8 8 -1 0.50 0.60 8 8 -1 0.60 1.00 -8 -8 1 1.30 1.10 -8 -8 1 0.10 0.90 -8 -8 1 0.70 0.70 7 8 -1 10.60 1.50 7 8 -1 12.90 2.20 7 8 -1 11.80 1.10 -7 -8 1 13.20 1.40 -7 -8 1 11.60 1.80 -7 -8 1 12.10 1.70 -7 -8 1 8.60 1.40 6 8 -1 1.30 1.10 6 8 -1 2.10 1.10 6 8 -1 1.10 0.60 -6 -8 1 2.20 1.00 -6 -8 1 2.10 1.90 -6 -8 1 1.80 0.70 -6 -8 1 1.90 0.90 5 8 -1 -0.20 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0.80 -4 -6 -15 7.20 1.80 -4 -6 -15 2.30 1.50 4 6 15 5.00 1.40 4 6 15 4.10 1.40 -5 -6 -15 -0.20 1.50 -5 -6 -15 1.20 1.70 5 6 15 0.70 1.10 1 2 -16 0.20 1.30 0 2 -16 6.20 1.60 0 -2 16 10.80 2.20 -1 2 -16 0.30 1.10 1 -2 16 1.00 1.50 -2 2 -16 2.30 1.00 2 -2 16 2.20 1.60 2 1 -16 0.70 1.30 -2 -1 16 0.50 1.80 1 1 -16 7.20 1.60 -1 -1 16 4.70 2.00 0 -1 16 -0.20 1.40 1 -1 16 1.40 0.90 1 -1 16 -0.10 1.40 -2 1 -16 2.40 1.40 2 -1 16 2.80 1.00 2 -1 16 2.20 1.40 2 -1 16 2.90 1.50 -3 1 -16 13.70 2.00 3 -1 16 14.30 2.30 2 0 -16 8.30 1.80 2 0 -16 5.50 1.60 -2 0 16 6.60 2.20 -1 0 16 3.80 1.70 0 0 -16 2.90 1.40 0 0 16 2.20 1.40 -1 0 -16 0.70 1.10 1 0 16 0.10 0.80 1 0 16 1.70 0.80 1 0 16 -0.40 1.30 2 0 16 2.10 1.00 2 0 16 2.50 1.40 -3 0 -16 1.40 1.20 3 0 16 3.20 1.10 3 0 16 3.80 0.80 -4 0 -16 1.40 1.20 4 0 16 0.90 1.10 4 0 16 0.40 1.20 2 -1 -16 -0.40 1.40 2 -1 -16 1.40 1.30 -2 1 16 -0.40 1.70 1 -1 -16 4.10 1.50 0 -1 -16 1.70 1.20 0 1 16 2.60 1.50 0 1 16 2.60 1.20 -1 -1 -16 -0.60 0.90 1 1 16 -0.20 0.70 1 1 16 1.30 1.40 1 1 16 -0.20 0.90 -2 -1 -16 14.60 1.90 2 1 16 18.80 2.20 2 1 16 18.30 1.60 -3 -1 -16 0.90 1.50 -3 -1 -16 1.10 1.10 3 1 16 0.50 1.20 3 1 16 0.20 0.70 -4 -1 -16 26.40 3.60 -4 -1 -16 28.00 2.30 4 1 16 24.80 1.40 4 1 16 25.10 2.00 -5 -1 -16 21.60 3.90 -5 -1 -16 1.00 1.20 1 -2 -16 5.50 1.70 1 -2 -16 2.80 1.40 -1 2 16 4.10 1.90 0 -2 -16 0.00 1.20 0 2 16 2.10 1.50 0 2 16 0.70 0.90 -1 -2 -16 4.10 1.40 -1 -2 -16 8.40 1.60 1 2 16 5.80 1.60 -2 -2 -16 0.00 1.10 -2 -2 -16 0.20 1.30 2 2 16 0.40 0.80 2 2 16 0.30 1.20 -3 -2 -16 3.40 1.40 -3 -2 -16 6.00 1.40 3 2 16 4.20 1.00 3 2 16 4.40 1.30 -4 -2 -16 1.50 1.50 -4 -2 -16 -0.40 1.00 4 2 16 1.00 0.60 4 2 16 1.10 1.10 4 2 16 1.00 0.80 -5 -2 -16 1.10 1.20 -5 -2 -16 0.50 1.40 5 2 16 0.20 1.10 5 2 16 1.30 0.80 1 -3 -16 7.90 1.80 1 -3 -16 5.60 1.60 -1 3 16 9.70 2.10 0 -3 -16 2.20 1.30 0 -3 -16 1.90 1.40 0 3 16 2.60 2.70 0 3 16 1.30 1.40 -1 -3 -16 5.20 2.60 -1 -3 -16 4.50 1.60 1 3 16 2.90 1.40 -2 -3 -16 5.70 1.70 -2 -3 -16 5.10 1.40 2 3 16 7.20 1.60 2 3 16 5.40 1.30 -3 -3 -16 2.90 1.50 -3 -3 -16 4.50 1.30 3 3 16 2.90 0.80 3 3 16 4.20 1.40 -4 -3 -16 4.60 1.40 -4 -3 -16 2.30 1.50 4 3 16 1.90 0.80 4 3 16 2.80 0.80 -5 -3 -16 2.70 1.30 -5 -3 -16 0.90 1.50 5 3 16 3.30 1.00 5 3 16 1.70 1.00 0 -4 -16 1.60 1.40 0 -4 -16 1.80 1.50 0 4 16 1.40 1.50 -1 -4 -16 1.80 1.40 -1 -4 -16 1.40 1.40 1 4 16 1.60 1.40 1 4 16 1.30 1.10 -2 -4 -16 4.70 2.00 -2 -4 -16 8.20 2.00 2 4 16 6.80 1.80 -3 -4 -16 1.10 1.30 -3 -4 -16 3.20 2.20 3 4 16 1.80 0.70 3 4 16 1.70 1.10 3 4 16 1.60 1.30 -4 -4 -16 7.80 2.20 -4 -4 -16 6.80 1.70 4 4 16 6.50 1.50 4 4 16 7.60 1.00 -5 -4 -16 6.80 2.00 -5 -4 -16 7.30 1.80 5 4 16 5.70 1.20 5 4 16 4.50 0.80 -2 -5 -16 2.40 1.50 -2 -5 -16 4.40 1.60 2 5 16 2.40 1.60 -3 -5 -16 2.20 1.50 -3 -5 -16 2.40 1.50 3 5 16 3.20 0.80 3 5 16 4.50 1.50 -4 -5 -16 4.70 1.60 4 5 16 2.00 1.30 4 5 16 2.70 1.20 -1 0 -17 -0.30 1.30 1 0 17 0.90 1.60 -2 0 -17 1.10 1.30 2 0 17 1.60 1.60 2 0 17 1.50 0.90 0 -1 -17 0.00 1.40 0 -1 -17 1.00 1.70 -1 -1 -17 0.70 1.60 -1 -1 -17 0.70 1.30 1 1 17 3.20 1.60 -2 -1 -17 0.30 1.30 -2 -1 -17 -1.90 1.80 2 1 17 1.10 1.40 2 1 17 -1.00 0.90 -3 -1 -17 5.40 1.60 -3 -1 -17 5.10 1.90 3 1 17 5.40 1.50 3 1 17 5.40 1.30 3 1 17 6.60 1.20 0 -2 -17 0.30 1.60 0 2 17 1.70 1.80 -1 -2 -17 3.20 1.70 -1 -2 -17 4.30 1.50 1 2 17 1.40 1.60 -2 -2 -17 1.20 1.40 -2 -2 -17 2.50 1.70 2 2 17 3.40 1.10 2 2 17 0.40 1.40 -3 -2 -17 1.00 1.30 -3 -2 -17 1.00 1.50 3 2 17 1.90 1.30 3 2 17 1.60 0.90 3 2 17 -0.10 1.00 -1 -3 -17 1.80 1.60 1 3 17 2.10 1.40 -2 -3 -17 8.70 2.10 -2 -3 -17 5.90 1.70 2 3 17 6.20 1.70 2 3 17 5.90 1.90 -3 -3 -17 0.40 3.10 -3 -3 -17 1.20 1.30 3 3 17 0.20 0.90 3 3 17 2.70 1.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 140 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.70947(6) 0.03629(6) 0.90901(4) 0.06150(17) Uani 1 1 d . . . . . S1 S 0.01124(7) 0.73762(9) 0.62518(4) 0.07078(19) Uani 1 1 d . . . . . N6 N 0.7766(2) 0.7955(2) 0.41615(11) 0.0528(4) Uani 1 1 d . . . . . N4 N 0.4820(2) 0.8009(2) 0.44729(12) 0.0551(4) Uani 1 1 d . . . . . H4 H 0.377932 0.842904 0.424134 0.066 Uiso 1 1 calc R . . . . N5 N 0.3348(2) 0.35204(18) 0.99379(11) 0.0506(4) Uani 1 1 d . . . . . H5 H 0.411366 0.242587 0.988180 0.061 Uiso 1 1 calc R . . . . N3 N 0.4533(2) 0.41711(19) 0.83313(12) 0.0539(4) Uani 1 1 d . . . . . H3 H 0.533317 0.308187 0.838037 0.065 Uiso 1 1 calc R . . . . N2 N 0.1620(2) 0.7819(2) 0.54591(12) 0.0566(4) Uani 1 1 d . . . . . N1 N 0.1324(2) 0.6195(2) 0.71509(13) 0.0592(4) Uani 1 1 d . . . . . C6 C 0.4880(2) 0.7068(2) 0.54176(13) 0.0446(4) Uani 1 1 d . . . . . C7 C 0.3185(2) 0.7035(2) 0.58850(13) 0.0440(4) Uani 1 1 d . . . . . C11 C 0.6366(2) 0.6122(3) 0.59443(14) 0.0499(4) Uani 1 1 d . . . . . H11 H 0.750628 0.607289 0.565866 0.060 Uiso 1 1 calc R . . . . C5 C 0.6159(2) 0.8391(2) 0.38352(13) 0.0471(4) Uani 1 1 d . . . . . C12 C 0.3336(2) 0.4759(2) 0.91538(13) 0.0428(4) Uani 1 1 d . . . . . C8 C 0.3023(2) 0.6101(2) 0.68587(13) 0.0459(4) Uani 1 1 d . . . . . C14 C 0.0967(3) 0.6952(2) 1.01513(14) 0.0504(4) Uani 1 1 d . . . . . H14 H 0.016026 0.813738 1.022854 0.060 Uiso 1 1 calc R . . . . C9 C 0.4587(2) 0.5195(2) 0.73893(13) 0.0460(4) Uani 1 1 d . . . . . C10 C 0.6192(2) 0.5228(2) 0.69082(14) 0.0506(4) Uani 1 1 d . . . . . H10 H 0.723431 0.461980 0.723933 0.061 Uiso 1 1 calc R . . . . C13 C 0.2103(3) 0.6526(2) 0.92748(14) 0.0476(4) Uani 1 1 d . . . . . H13 H 0.205854 0.741795 0.875362 0.057 Uiso 1 1 calc R . . . . C16 C 0.2200(3) 0.3934(2) 1.08109(14) 0.0553(5) Uani 1 1 d . . . . . H16 H 0.224507 0.303573 1.132776 0.066 Uiso 1 1 calc R . . . . C15 C 0.0996(3) 0.5635(3) 1.09336(14) 0.0532(4) Uani 1 1 d . . . . . H15 H 0.020286 0.592256 1.152859 0.064 Uiso 1 1 calc R . . . . C4 C 0.5740(3) 0.9223(3) 0.28657(14) 0.0558(5) Uani 1 1 d . . . . . H4A H 0.459789 0.951900 0.266463 0.067 Uiso 1 1 calc R . . . . C2 C 0.8722(3) 0.9174(3) 0.25451(15) 0.0581(5) Uani 1 1 d . . . . . H2 H 0.962539 0.943033 0.212267 0.070 Uiso 1 1 calc R . . . . C1 C 0.9003(3) 0.8371(3) 0.35078(15) 0.0566(5) Uani 1 1 d . . . . . H1 H 1.012710 0.809293 0.372659 0.068 Uiso 1 1 calc R . . . . C3 C 0.7049(3) 0.9592(3) 0.22210(15) 0.0601(5) Uani 1 1 d . . . . . H3A H 0.681587 1.012164 0.156693 0.072 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 0.0524(3) 0.0413(2) 0.0858(4) 0.0049(2) -0.0259(2) -0.01106(19) S1 0.0443(3) 0.1057(5) 0.0642(3) 0.0038(3) -0.0153(2) -0.0326(3) N6 0.0478(8) 0.0660(10) 0.0427(8) -0.0031(7) -0.0078(6) -0.0208(7) N4 0.0455(8) 0.0740(10) 0.0449(8) 0.0054(7) -0.0147(7) -0.0232(8) N5 0.0654(10) 0.0339(7) 0.0488(8) 0.0031(6) -0.0179(7) -0.0145(7) N3 0.0564(9) 0.0397(7) 0.0514(9) 0.0040(6) -0.0096(7) -0.0070(7) N2 0.0433(8) 0.0737(10) 0.0511(9) -0.0013(8) -0.0152(7) -0.0198(8) N1 0.0512(9) 0.0739(11) 0.0562(10) 0.0023(8) -0.0108(7) -0.0300(8) C6 0.0436(9) 0.0499(9) 0.0408(9) -0.0067(7) -0.0094(7) -0.0172(7) C7 0.0414(9) 0.0467(9) 0.0427(9) -0.0055(7) -0.0121(7) -0.0135(7) C11 0.0399(9) 0.0627(11) 0.0471(10) -0.0039(8) -0.0088(7) -0.0199(8) C5 0.0501(10) 0.0498(9) 0.0404(9) -0.0061(7) -0.0076(7) -0.0177(8) C12 0.0472(9) 0.0392(8) 0.0435(9) 0.0026(7) -0.0159(7) -0.0173(7) C8 0.0437(9) 0.0471(9) 0.0470(9) -0.0051(7) -0.0073(7) -0.0174(7) C14 0.0559(10) 0.0412(9) 0.0520(10) -0.0056(7) -0.0162(8) -0.0138(8) C9 0.0491(9) 0.0407(8) 0.0434(9) -0.0019(7) -0.0102(7) -0.0123(7) C10 0.0416(9) 0.0536(10) 0.0498(10) -0.0025(8) -0.0150(8) -0.0100(8) C13 0.0587(10) 0.0357(8) 0.0481(10) 0.0045(7) -0.0154(8) -0.0182(7) C16 0.0783(13) 0.0493(10) 0.0429(10) 0.0055(8) -0.0153(9) -0.0304(10) C15 0.0630(12) 0.0546(10) 0.0462(10) -0.0047(8) -0.0101(8) -0.0264(9) C4 0.0603(11) 0.0580(11) 0.0490(10) 0.0012(8) -0.0163(9) -0.0225(9) C2 0.0653(12) 0.0592(11) 0.0493(11) -0.0068(9) 0.0035(9) -0.0275(10) C1 0.0489(10) 0.0669(12) 0.0517(11) -0.0075(9) -0.0041(8) -0.0211(9) C3 0.0785(14) 0.0597(11) 0.0428(10) 0.0047(8) -0.0117(9) -0.0298(10) 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' S S 0.1246 0.1234 '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 N1 S1 N2 100.84(8) . . ? C5 N6 C1 116.51(16) . . ? C6 N4 H4 114.6 . . ? C6 N4 C5 130.73(15) . . ? C5 N4 H4 114.6 . . ? C12 N5 H5 118.7 . . ? C12 N5 C16 122.66(15) . . ? C16 N5 H5 118.7 . . ? C12 N3 H3 117.3 . . ? C12 N3 C9 125.44(14) . . ? C9 N3 H3 117.3 . . ? C7 N2 S1 106.29(13) . . ? C8 N1 S1 106.51(13) . . ? N4 C6 C7 115.25(15) . . ? C11 C6 N4 128.24(17) . . ? C11 C6 C7 116.48(16) . . ? N2 C7 C6 124.33(16) . . ? N2 C7 C8 113.54(16) . . ? C6 C7 C8 122.10(15) . . ? C6 C11 H11 119.4 . . ? C6 C11 C10 121.10(17) . . ? C10 C11 H11 119.4 . . ? N6 C5 N4 119.45(16) . . ? N6 C5 C4 123.09(18) . . ? N4 C5 C4 117.46(16) . . ? N5 C12 C13 117.32(16) . . ? N3 C12 N5 116.71(15) . . ? N3 C12 C13 125.96(15) . . ? N1 C8 C7 112.81(15) . . ? N1 C8 C9 127.91(17) . . ? C9 C8 C7 119.28(16) . . ? C13 C14 H14 119.6 . . ? C13 C14 C15 120.75(17) . . ? C15 C14 H14 119.6 . . ? N3 C9 C8 121.83(16) . . ? C10 C9 N3 121.07(16) . . ? C10 C9 C8 116.87(16) . . ? C11 C10 H10 117.9 . . ? C9 C10 C11 124.11(16) . . ? C9 C10 H10 117.9 . . ? C12 C13 H13 119.9 . . ? C14 C13 C12 120.25(16) . . ? C14 C13 H13 119.9 . . ? N5 C16 H16 119.7 . . ? C15 C16 N5 120.50(17) . . ? C15 C16 H16 119.7 . . ? C14 C15 H15 120.8 . . ? C16 C15 C14 118.49(18) . . ? C16 C15 H15 120.8 . . ? C5 C4 H4A 120.8 . . ? C3 C4 C5 118.34(18) . . ? C3 C4 H4A 120.8 . . ? C1 C2 H2 121.1 . . ? C1 C2 C3 117.70(19) . . ? C3 C2 H2 121.1 . . ? N6 C1 C2 124.59(19) . . ? N6 C1 H1 117.7 . . ? C2 C1 H1 117.7 . . ? C4 C3 C2 119.74(18) . . ? C4 C3 H3A 120.1 . . ? C2 C3 H3A 120.1 . . ? 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 S1 N2 1.6136(17) . ? S1 N1 1.6131(17) . ? N6 C5 1.331(2) . ? N6 C1 1.346(2) . ? N4 H4 0.8600 . ? N4 C6 1.380(2) . ? N4 C5 1.386(2) . ? N5 H5 0.8600 . ? N5 C12 1.352(2) . ? N5 C16 1.358(2) . ? N3 H3 0.8600 . ? N3 C12 1.342(2) . ? N3 C9 1.417(2) . ? N2 C7 1.340(2) . ? N1 C8 1.345(2) . ? C6 C7 1.428(2) . ? C6 C11 1.374(2) . ? C7 C8 1.430(2) . ? C11 H11 0.9300 . ? C11 C10 1.407(3) . ? C5 C4 1.399(2) . ? C12 C13 1.393(2) . ? C8 C9 1.421(2) . ? C14 H14 0.9300 . ? C14 C13 1.358(3) . ? C14 C15 1.389(3) . ? C9 C10 1.368(3) . ? C10 H10 0.9300 . ? C13 H13 0.9300 . ? C16 H16 0.9300 . ? C16 C15 1.346(3) . ? C15 H15 0.9300 . ? C4 H4A 0.9300 . ? C4 C3 1.367(3) . ? C2 H2 0.9300 . ? C2 C1 1.367(3) . ? C2 C3 1.382(3) . ? C1 H1 0.9300 . ? C3 H3A 0.9300 . ?