#------------------------------------------------------------------------------ #$Date: 2020-10-07 00:30:22 +0300 (Wed, 07 Oct 2020) $ #$Revision: 258180 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557474.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_1557474 loop_ _publ_author_name G\'omez-Paz, Carballo, Lago, V\'azquez-L\'opez, _publ_section_title ; Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands ; _journal_issue 1 _journal_name_full Chemistry _journal_page_first 33 _journal_page_last 49 _journal_paper_doi 10.3390/chemistry2010005 _journal_volume 2 _journal_year 2020 _chemical_formula_moiety 'C3 H5 Cl2 Cu N4 S' _chemical_formula_sum 'C3 H5 Cl2 Cu N4 S' _chemical_formula_weight 263.61 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-10-09 _audit_creation_method ; Olex2 1.3 (compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938) ; _cell_angle_alpha 90 _cell_angle_beta 109.493(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.3164(18) _cell_length_b 6.5444(6) _cell_length_c 12.8543(11) _cell_measurement_reflns_used 9879 _cell_measurement_temperature 100.03 _cell_measurement_theta_max 28.33 _cell_measurement_theta_min 3.29 _cell_volume 1611.1(2) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL n/a (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.03 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Venture Photon 100 CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'Incoatec HeliosTM multilayer optics' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_unetI/netI 0.0139 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 19117 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.354 _diffrn_reflns_theta_min 3.290 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.567 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.7024 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0478 before and 0.0404 after correction. The Ratio of minimum to maximum transmission is 0.9419. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 2.174 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.071 _exptl_crystal_size_mid 0.051 _exptl_crystal_size_min 0.045 _refine_diff_density_max 0.341 _refine_diff_density_min -0.694 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.166 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 2015 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.166 _refine_ls_R_factor_all 0.0222 _refine_ls_R_factor_gt 0.0196 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+2.2505P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0461 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1899 _reflns_number_total 2015 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file structures.cif _cod_data_source_block 3 _cod_depositor_comments 'Adding full bibliography for 1557471--1557474.cif.' _cod_database_code 1557474 _shelx_shelxl_version_number 2017/1 _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 0.856 _shelx_estimated_absorpt_t_min 0.786 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B) 2.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C) ; _shelx_res_file ; TITL 32004401_0m_a.res in C2/c 32004401_0m.res created by SHELXL-2017/1 at 16:27:38 on 09-Oct-2019 REM Old TITL 32004401_0m in C2/c REM SHELXT solution in C2/c REM R1 0.065, Rweak 0.003, Alpha 0.019, Orientation as input REM Formula found by SHELXT: C7 S3 Cu1 CELL 0.71073 20.3164 6.5444 12.8543 90 109.493 90 ZERR 8 0.0018 0.0006 0.0011 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N S Cl Cu UNIT 24 40 32 8 16 8 EQIV $1 0.5-X,0.5+Y,1.5-Z EQIV $2 1-X,+Y,1.5-Z L.S. 4 PLAN 1 SIZE 0.045 0.051 0.071 TEMP -173.12 HTAB C12 Cl2_$1 HTAB C1 Cl2_$2 CONF BOND $H list 4 htab MORE -1 fmap 2 acta REM REM REM WGHT 0.020400 2.250500 FVAR 0.21887 CU1 6 0.252543 0.409002 0.746975 11.00000 0.00951 0.00534 = 0.00825 0.00086 -0.00028 -0.00146 CL2 5 0.288721 0.163045 0.881782 11.00000 0.01002 0.00645 = 0.00747 0.00015 0.00149 -0.00010 CL1 5 0.322402 0.660430 0.855681 11.00000 0.00892 0.00650 = 0.00985 -0.00036 -0.00024 0.00018 S1 4 0.504963 0.284318 0.594050 11.00000 0.01055 0.01066 = 0.01204 -0.00197 0.00614 -0.00164 N1 3 0.388241 0.374734 0.641572 11.00000 0.00902 0.00655 = 0.00908 0.00074 0.00416 0.00006 N3 3 0.348785 0.087075 0.671278 11.00000 0.01218 0.00860 = 0.01357 -0.00181 0.00633 -0.00026 N2 3 0.337716 0.282592 0.671240 11.00000 0.01067 0.00765 = 0.01219 0.00052 0.00519 -0.00147 N4 3 0.406573 0.046164 0.643562 11.00000 0.01176 0.00903 = 0.01330 -0.00114 0.00578 -0.00036 C11 1 0.430207 0.228167 0.626130 11.00000 0.00943 0.00904 = 0.00762 -0.00077 0.00295 0.00046 C12 1 0.394063 0.595740 0.635197 11.00000 0.01421 0.00583 = 0.01841 0.00263 0.00774 0.00076 AFIX 137 H12A 2 0.347450 0.657094 0.614245 11.00000 -1.50000 H12B 2 0.415718 0.630073 0.579790 11.00000 -1.50000 H12C 2 0.422943 0.648834 0.707264 11.00000 -1.50000 AFIX 0 C1 1 0.525127 0.030379 0.556226 11.00000 0.00953 0.01129 = 0.01129 -0.00158 0.00416 0.00242 AFIX 23 H1A 2 0.573516 0.028041 0.554683 11.00000 -1.20000 H1B 2 0.521974 -0.069407 0.612258 11.00000 -1.20000 AFIX 0 HKLF 4 REM 32004401_0m_a.res in C2/c REM R1 = 0.0196 for 1899 Fo > 4sig(Fo) and 0.0222 for all 2015 data REM 101 parameters refined using 0 restraints END WGHT 0.0204 2.2506 REM Instructions for potential hydrogen bonds HTAB C12 Cl2_$1 HTAB C1 Cl2_$2 REM Highest difference peak 0.341, deepest hole -0.694, 1-sigma level 0.085 Q1 1 0.4626 0.2481 0.6194 11.00000 0.05 0.34 ; _shelx_res_checksum 3519 _shelx_hkl_file ; 4 0 0 1785.92 40.60 4 0 0 1847.82 40.70 -4 0 0 1765.42 40.50 4 0 0 1757.32 40.20 6 0 0 64.39 2.70 -6 0 0 69.29 2.20 6 0 0 68.49 2.30 6 0 0 69.89 2.20 -6 0 0 66.09 2.70 6 0 0 69.09 2.90 8 0 0 1327.67 28.90 -8 0 0 1274.37 29.60 8 0 0 1206.18 29.60 8 0 0 1251.77 29.00 8 0 0 1222.28 29.90 -8 0 0 1267.47 28.70 10 0 0 7.50 1.60 10 0 0 4.50 1.00 10 0 0 3.60 1.40 -10 0 0 5.50 0.90 10 0 0 6.70 1.60 10 0 0 6.30 1.00 -12 0 0 2371.46 54.79 12 0 0 2419.16 56.59 12 0 0 2521.75 55.29 12 0 0 2544.75 56.99 -12 0 0 2403.76 56.39 12 0 0 2297.17 55.49 12 0 0 2421.86 56.99 14 0 0 408.66 12.30 -14 0 0 429.66 10.30 14 0 0 411.36 12.70 14 0 0 409.96 10.80 -14 0 0 438.56 12.40 14 0 0 424.36 11.40 14 0 0 402.16 12.70 16 0 0 510.95 13.20 16 0 0 525.65 15.70 -16 0 0 530.65 15.10 16 0 0 524.85 13.90 16 0 0 508.15 15.00 -16 0 0 498.45 12.30 16 0 0 509.95 15.60 18 0 0 8.80 3.00 18 0 0 7.20 1.90 18 0 0 6.70 2.20 -18 0 0 2.20 3.10 18 0 0 3.90 2.70 20 0 0 378.26 13.20 20 0 0 387.06 13.90 20 0 0 375.96 11.60 20 0 0 334.87 11.80 22 0 0 236.88 9.40 22 0 0 245.08 11.90 22 0 0 238.68 11.00 24 0 0 479.35 15.40 24 0 0 479.75 17.00 24 0 0 473.95 18.40 1 -1 0 8.80 0.80 -1 -1 0 8.50 0.60 1 -1 0 9.40 0.80 -1 -1 0 7.90 0.70 1 -1 0 8.80 1.00 -1 -1 0 10.20 1.00 -1 -1 0 10.30 0.70 -1 -1 0 9.60 1.00 1 1 0 9.50 0.90 1 1 0 8.60 0.70 -1 1 0 9.10 1.00 1 1 0 9.00 0.60 -1 1 0 9.20 0.80 1 1 0 7.90 0.70 1 1 0 8.20 0.90 -1 1 0 8.00 0.90 -1 1 0 9.40 0.80 3 -1 0 85.09 2.80 -3 -1 0 89.99 2.20 -3 -1 0 90.99 2.50 -3 -1 0 90.89 3.00 3 -1 0 87.89 2.90 3 -1 0 86.49 3.10 -3 -1 0 89.49 2.50 3 -1 0 91.99 2.70 -3 1 0 94.19 2.90 3 1 0 78.09 2.90 -3 1 0 91.79 2.70 -3 1 0 88.29 3.00 3 1 0 91.39 2.60 -3 1 0 88.09 2.80 3 1 0 88.79 3.00 3 1 0 89.39 2.50 3 1 0 90.49 2.20 5 -1 0 14.00 1.30 5 -1 0 7.30 1.00 -5 -1 0 12.10 0.90 5 -1 0 10.10 1.10 5 -1 0 11.30 1.40 -5 -1 0 12.50 1.40 -5 -1 0 11.70 1.30 -5 1 0 12.60 1.30 5 1 0 11.30 1.20 -5 1 0 11.50 1.10 5 1 0 12.00 1.40 -5 1 0 8.80 1.10 5 1 0 10.90 1.00 -5 1 0 11.10 1.30 5 1 0 12.00 1.40 -7 -1 0 97.59 3.90 7 -1 0 91.39 3.50 -7 -1 0 101.89 3.70 -7 -1 0 96.79 2.80 7 -1 0 90.49 3.50 7 -1 0 97.39 3.30 7 -1 0 96.29 3.90 7 1 0 102.29 3.50 -7 1 0 97.89 3.60 -7 1 0 95.59 3.80 7 1 0 95.79 3.90 7 1 0 98.79 3.10 -7 1 0 93.69 3.40 7 1 0 88.09 3.70 -7 1 0 96.39 3.20 9 -1 0 1.90 1.30 9 -1 0 0.60 0.90 9 -1 0 1.30 1.10 9 -1 0 2.00 1.00 -9 -1 0 2.40 0.70 -9 1 0 -0.20 1.00 -9 1 0 1.40 1.20 9 1 0 1.60 1.30 9 1 0 1.20 0.90 -9 1 0 0.30 0.80 9 1 0 1.40 1.20 9 1 0 0.60 0.40 11 -1 0 113.89 4.30 11 -1 0 112.39 4.70 11 -1 0 120.29 4.30 -11 -1 0 116.99 4.90 -11 -1 0 112.69 3.30 11 -1 0 111.69 5.10 -11 1 0 112.79 4.60 11 1 0 109.69 4.00 11 1 0 117.99 5.20 -11 1 0 110.09 5.00 -11 1 0 116.39 3.90 11 1 0 115.99 3.10 11 1 0 121.99 4.70 11 1 0 112.99 4.90 13 -1 0 10.60 1.80 13 -1 0 7.10 1.70 -13 -1 0 10.30 1.10 -13 -1 0 8.60 2.00 13 -1 0 6.50 2.00 13 -1 0 5.40 1.70 -13 1 0 10.30 1.50 13 1 0 8.10 1.50 -13 1 0 9.80 2.00 -13 1 0 11.60 1.50 13 1 0 7.10 1.90 13 1 0 10.70 2.30 13 1 0 11.90 2.10 13 1 0 9.40 0.90 13 1 0 9.10 2.00 15 -1 0 68.79 4.00 15 -1 0 67.29 5.10 15 -1 0 75.29 4.60 -15 -1 0 70.29 4.90 15 -1 0 75.29 4.10 15 1 0 77.49 3.90 -15 1 0 69.29 3.30 15 1 0 73.99 4.90 15 1 0 73.59 5.40 15 1 0 71.69 2.50 15 1 0 81.89 5.20 -15 1 0 77.69 3.30 15 1 0 70.69 4.70 -15 1 0 77.09 4.60 17 -1 0 794.72 21.70 17 -1 0 806.62 20.50 -17 -1 0 766.02 21.80 17 -1 0 805.82 20.70 17 -1 0 783.02 22.90 17 1 0 788.62 18.60 17 1 0 837.12 22.60 17 1 0 810.62 20.50 -17 1 0 820.42 19.30 -17 1 0 816.42 21.70 17 1 0 795.42 21.60 17 1 0 810.52 22.10 -17 1 0 802.72 19.30 19 -1 0 71.29 6.60 19 -1 0 60.49 4.90 19 -1 0 63.09 4.80 19 -1 0 78.59 5.70 19 1 0 74.09 6.40 19 1 0 73.09 4.90 -19 1 0 64.29 6.20 -19 1 0 72.19 3.10 -19 1 0 71.49 3.20 19 1 0 78.89 6.20 21 -1 0 76.89 7.00 21 -1 0 79.59 5.70 21 -1 0 73.09 7.70 21 -1 0 83.29 6.00 21 1 0 79.89 7.20 21 1 0 82.79 7.60 21 1 0 84.59 5.70 23 -1 0 1.90 4.90 23 -1 0 10.90 4.60 23 -1 0 5.60 3.60 23 1 0 5.30 4.70 23 1 0 6.80 4.60 23 1 0 0.00 3.50 25 -1 0 2.90 7.60 25 -1 0 18.40 6.20 25 -1 0 20.60 5.00 25 1 0 22.50 6.10 25 1 0 22.00 7.40 25 1 0 18.30 4.80 0 -2 0 241.38 7.00 0 -2 0 237.38 6.60 0 -2 0 247.58 6.20 0 2 0 251.67 6.70 0 2 0 258.97 6.70 0 2 0 254.77 6.60 0 2 0 254.47 6.20 0 2 0 236.58 6.90 -2 -2 0 152.98 4.10 -2 -2 0 150.08 4.90 2 -2 0 153.88 4.60 2 -2 0 151.78 4.80 -2 -2 0 158.38 4.50 -2 -2 0 156.68 4.40 2 -2 0 165.28 5.10 2 2 0 162.28 5.10 -2 2 0 162.78 4.80 -2 2 0 153.38 4.80 -2 2 0 166.98 5.10 2 2 0 153.28 4.90 2 2 0 156.68 4.10 2 2 0 149.09 4.40 -2 2 0 161.88 4.70 2 2 0 163.68 4.60 4 -2 0 9.30 1.50 -4 -2 0 8.30 0.90 4 -2 0 8.40 1.30 -4 -2 0 8.90 0.90 -4 -2 0 10.50 1.40 -4 -2 0 7.60 1.00 4 -2 0 9.20 1.20 -4 2 0 6.70 1.20 4 2 0 8.70 0.90 -4 2 0 8.20 1.40 4 2 0 8.20 1.40 4 2 0 7.10 1.00 -4 2 0 10.50 1.30 -4 2 0 9.00 1.20 4 2 0 9.80 1.30 -4 2 0 7.70 1.20 4 2 0 7.60 0.90 6 -2 0 1722.13 40.60 -6 -2 0 1707.53 39.40 6 -2 0 1716.43 40.50 -6 -2 0 1721.03 41.00 6 -2 0 1899.21 41.10 -6 -2 0 1751.02 40.00 6 -2 0 1756.02 41.30 6 2 0 1707.93 41.00 6 2 0 1752.32 40.10 6 2 0 1756.52 40.30 -6 2 0 1772.22 40.60 6 2 0 1752.72 41.10 -6 2 0 1778.12 41.00 -6 2 0 1843.92 41.30 -6 2 0 1747.23 40.60 -6 2 0 1753.22 40.50 8 -2 0 372.36 10.10 -8 -2 0 339.17 10.40 -8 -2 0 383.76 9.10 8 -2 0 370.26 9.90 8 -2 0 360.96 10.70 8 -2 0 307.27 11.20 -8 -2 0 367.66 10.50 8 2 0 390.16 10.70 8 2 0 381.46 9.70 -8 2 0 379.26 10.70 8 2 0 379.16 9.60 -8 2 0 384.56 10.30 -8 2 0 368.56 10.00 -8 2 0 376.86 9.80 8 2 0 342.87 10.30 -8 2 0 380.16 9.90 10 -2 0 630.94 15.90 -10 -2 0 594.34 16.50 -10 -2 0 604.24 16.70 -10 -2 0 620.94 14.70 10 -2 0 600.44 16.10 10 -2 0 633.54 17.00 10 -2 0 613.14 16.30 10 2 0 628.24 15.80 -10 2 0 643.34 16.20 10 2 0 627.44 15.50 10 2 0 646.54 16.80 10 2 0 637.34 16.70 -10 2 0 654.33 16.90 -10 2 0 631.74 15.80 -12 -2 0 2.70 1.90 12 -2 0 2.10 1.50 12 -2 0 0.40 1.80 12 -2 0 1.60 1.70 12 -2 0 1.60 1.40 -12 -2 0 2.30 0.70 -12 -2 0 2.40 2.00 -12 2 0 1.30 1.30 12 2 0 0.00 1.70 12 2 0 1.20 1.30 -12 2 0 1.20 1.60 -12 2 0 2.20 1.30 12 2 0 2.80 1.50 12 2 0 -2.60 1.80 -12 2 0 1.60 1.70 14 -2 0 714.53 18.60 14 -2 0 718.43 19.80 -14 -2 0 703.73 19.20 14 -2 0 694.23 18.20 14 -2 0 676.83 18.70 -14 2 0 709.23 17.70 14 2 0 709.93 18.40 14 2 0 686.53 19.10 -14 2 0 700.03 19.40 -14 2 0 709.73 17.60 14 2 0 696.43 17.70 14 2 0 678.53 19.40 -14 2 0 705.43 18.60 16 -2 0 14.30 3.30 16 -2 0 15.50 2.80 16 -2 0 11.60 2.70 -16 -2 0 22.10 4.00 16 -2 0 15.90 2.60 16 2 0 14.60 3.70 16 2 0 13.50 2.90 -16 2 0 15.40 2.20 16 2 0 16.40 3.00 -16 2 0 15.50 3.60 -16 2 0 14.90 2.10 16 2 0 14.60 2.30 16 2 0 20.00 3.10 -16 2 0 10.90 2.70 18 -2 0 589.04 16.60 18 -2 0 572.84 18.30 18 -2 0 575.64 17.20 18 -2 0 586.44 16.40 18 2 0 590.04 17.90 18 2 0 575.64 17.70 -18 2 0 578.04 16.90 18 2 0 550.94 16.90 -18 2 0 586.64 15.10 -18 2 0 596.44 15.10 18 2 0 593.24 15.90 20 -2 0 45.50 5.90 20 -2 0 47.40 5.20 20 -2 0 35.80 4.80 20 -2 0 42.80 4.40 20 2 0 42.30 4.60 -20 2 0 35.20 3.40 20 2 0 33.80 4.80 20 2 0 40.00 5.10 -20 2 0 40.20 3.70 22 -2 0 111.89 7.30 22 -2 0 102.49 9.30 22 -2 0 111.09 8.30 22 2 0 94.49 8.60 22 2 0 103.99 8.90 22 2 0 97.19 6.80 24 -2 0 32.20 6.20 24 -2 0 35.50 5.20 24 -2 0 28.50 6.70 24 2 0 46.90 5.60 24 2 0 45.90 7.00 24 2 0 20.80 5.80 1 -3 0 921.01 21.70 1 -3 0 941.71 22.40 -1 -3 0 881.41 21.50 -1 -3 0 920.91 22.60 -1 -3 0 905.81 22.80 -1 -3 0 937.91 22.10 1 -3 0 888.81 22.80 1 3 0 944.31 22.20 -1 3 0 929.31 22.80 1 3 0 906.91 22.10 1 3 0 927.01 21.40 1 3 0 952.20 22.90 -1 3 0 917.21 22.20 1 3 0 945.51 22.30 -1 3 0 933.41 22.40 -1 3 0 914.81 22.40 -3 -3 0 1.90 0.90 -3 -3 0 -0.40 1.20 3 -3 0 2.20 1.50 -3 -3 0 0.60 1.00 -3 -3 0 1.70 0.70 3 -3 0 0.20 0.80 3 -3 0 -0.70 0.90 3 3 0 -0.10 0.80 3 3 0 0.00 1.00 -3 3 0 0.30 1.10 3 3 0 1.40 0.70 -3 3 0 2.00 1.00 -3 3 0 -0.40 1.10 -5 -3 0 7.00 1.30 5 -3 0 5.60 1.40 -5 -3 0 6.70 1.10 5 -3 0 3.70 1.60 -5 -3 0 8.40 1.80 -5 -3 0 8.70 1.30 5 -3 0 4.70 1.50 -5 3 0 4.60 1.40 -5 3 0 4.30 1.30 -5 3 0 6.50 1.40 5 3 0 7.60 1.00 5 3 0 5.70 1.40 -5 3 0 8.40 1.90 5 3 0 7.40 1.40 5 3 0 5.10 1.60 5 3 0 6.30 1.00 -5 3 0 6.90 1.60 5 3 0 8.10 1.80 7 -3 0 782.02 20.00 7 -3 0 844.82 20.60 -7 -3 0 810.32 18.70 -7 -3 0 779.12 20.60 -7 -3 0 814.52 19.30 7 -3 0 796.62 20.90 7 3 0 799.42 19.70 7 3 0 829.62 19.20 -7 3 0 821.42 19.90 -7 3 0 802.02 20.10 -7 3 0 796.22 20.50 7 3 0 807.32 20.60 7 3 0 790.62 20.50 -7 3 0 787.32 20.70 -7 3 0 823.62 20.90 9 -3 0 126.69 5.80 -9 -3 0 116.99 3.90 9 -3 0 112.69 4.90 9 -3 0 119.79 5.30 -9 -3 0 117.79 5.40 9 -3 0 118.59 4.80 -9 3 0 125.99 4.90 9 3 0 119.29 4.30 -9 3 0 115.49 5.60 9 3 0 123.89 4.50 9 3 0 109.89 5.30 -9 3 0 112.49 4.80 -9 3 0 115.69 5.20 9 3 0 119.29 5.50 -9 3 0 123.99 4.80 11 -3 0 891.21 22.40 11 -3 0 884.71 23.70 -11 -3 0 895.81 23.40 11 -3 0 905.01 23.00 11 -3 0 885.31 22.60 -11 3 0 871.41 22.00 -11 3 0 893.91 22.20 11 3 0 914.71 23.30 -11 3 0 895.11 22.50 11 3 0 892.41 21.90 11 3 0 898.91 23.40 -11 3 0 854.71 23.30 13 -3 0 0.60 2.30 13 -3 0 2.50 1.90 13 -3 0 -0.40 1.90 13 -3 0 2.20 2.40 -13 -3 0 2.50 2.20 -13 3 0 -1.00 2.40 13 3 0 2.50 1.80 13 3 0 1.70 2.20 -13 3 0 1.20 1.70 -13 3 0 -1.20 1.60 -13 3 0 1.60 1.90 13 3 0 -0.90 2.30 13 3 0 -0.70 1.50 15 -3 0 213.48 7.90 -15 -3 0 197.68 8.90 15 -3 0 207.78 8.60 15 -3 0 191.98 10.20 15 -3 0 210.28 8.20 15 3 0 212.48 7.90 -15 3 0 213.68 7.40 15 3 0 228.78 10.40 -15 3 0 194.88 8.10 15 3 0 213.08 8.80 -15 3 0 203.08 7.20 15 3 0 205.68 7.30 17 -3 0 653.03 19.70 17 -3 0 603.44 18.00 17 -3 0 577.44 19.70 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4 166.68 7.70 12 -2 4 181.18 7.90 12 -2 4 168.18 7.00 12 -2 4 189.78 7.30 -12 2 -4 181.58 7.10 12 2 4 167.78 7.50 -12 2 -4 161.18 6.90 -12 2 -4 181.78 7.90 12 2 4 173.18 6.80 12 2 4 179.58 7.90 12 2 4 169.18 7.40 -14 -2 -4 2.10 2.20 14 -2 4 3.90 3.00 14 -2 4 4.10 2.70 14 -2 4 4.70 3.10 14 2 4 6.60 2.40 14 2 4 5.50 3.50 14 2 4 3.40 2.90 14 2 4 2.10 3.10 -14 2 -4 1.20 2.20 -14 2 -4 12.00 2.90 16 -2 4 334.87 12.40 16 -2 4 333.37 12.90 -16 -2 -4 327.97 10.20 16 -2 4 333.87 11.70 16 -2 4 310.87 11.30 16 2 4 312.97 12.50 16 2 4 340.47 11.50 -16 2 -4 342.07 11.20 -16 2 -4 308.07 11.00 16 2 4 339.67 12.50 18 -2 4 3.60 4.00 18 -2 4 3.20 4.00 18 -2 4 4.80 3.50 18 -2 4 -9.40 3.80 18 2 4 6.90 4.20 18 2 4 -1.40 3.70 18 2 4 0.40 3.30 20 -2 4 109.09 9.30 20 -2 4 111.29 8.40 20 -2 4 118.39 10.20 20 2 4 109.49 8.20 20 2 4 122.39 9.70 20 2 4 128.19 10.20 22 -2 4 10.20 5.40 22 -2 4 3.10 7.50 22 -2 4 18.60 6.50 22 2 4 23.40 5.80 25 -3 -4 7.20 4.50 25 -3 -4 10.00 6.80 25 -3 -4 9.60 7.00 25 3 -4 9.10 5.60 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917.31 22.90 -4 4 4 901.11 22.60 4 4 -4 886.01 22.20 -4 4 4 909.91 22.70 4 4 -4 903.21 22.80 -2 -4 4 13.20 2.40 -2 -4 4 15.40 2.30 2 -4 -4 8.00 2.00 2 -4 -4 8.30 2.30 -2 -4 4 5.40 2.00 2 -4 -4 8.70 2.10 2 -4 -4 7.80 1.80 -2 -4 4 10.60 1.10 2 -4 -4 10.70 2.00 -2 -4 4 10.50 1.10 -2 4 4 11.10 2.50 2 4 -4 13.10 2.30 -2 4 4 10.10 2.10 -2 4 4 8.70 1.90 2 4 -4 10.60 2.10 -2 4 4 9.20 1.60 -2 4 4 10.70 2.10 2 4 -4 12.20 2.00 0 -4 -4 51.39 3.40 0 -4 -4 46.30 3.60 0 -4 4 53.09 3.70 0 -4 4 49.20 3.80 0 -4 -4 48.90 3.60 0 -4 4 49.50 3.30 0 -4 4 48.00 2.40 0 -4 -4 47.30 3.40 0 4 -4 51.99 3.80 0 4 -4 50.89 3.40 0 4 -4 55.69 4.00 0 4 4 55.19 3.50 0 4 4 50.29 3.50 0 4 4 43.40 4.20 0 4 -4 49.20 3.70 0 4 4 49.50 3.30 2 -4 4 3.60 1.60 -2 -4 -4 5.30 1.70 2 -4 4 10.30 2.40 -2 -4 -4 7.50 2.00 -2 -4 -4 5.10 1.60 2 -4 4 3.30 1.30 -2 -4 -4 4.80 1.80 2 -4 4 4.20 1.90 -2 4 -4 3.50 1.70 2 4 4 7.50 2.00 2 4 4 3.50 1.70 -2 4 -4 7.10 2.10 -2 4 -4 5.90 2.00 2 4 4 6.60 2.40 2 4 4 5.20 1.80 -2 4 -4 4.20 2.10 -4 -4 -4 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-1 14 43.20 4.10 3 -1 -14 47.10 5.30 -3 -1 14 42.10 3.00 -3 1 14 42.40 7.00 3 1 -14 37.10 4.90 -3 1 14 44.00 3.20 3 1 -14 39.10 5.10 -3 1 14 59.79 5.20 -1 -1 14 31.40 3.90 1 -1 -14 26.90 4.70 1 -1 -14 32.50 5.00 -1 1 14 33.30 4.30 -1 1 14 25.30 4.60 -1 1 14 32.30 3.10 1 1 -14 25.00 4.80 1 1 -14 27.70 4.60 -1 -1 -14 0.20 3.60 -1 -1 -14 -1.60 3.70 1 -1 14 -6.40 3.60 1 -1 14 3.30 3.40 1 1 14 0.20 3.40 -1 1 -14 1.70 3.70 -1 1 -14 -7.20 3.70 1 1 14 4.30 2.60 1 1 14 2.00 3.30 3 -1 14 109.89 8.80 -3 -1 -14 122.19 9.40 3 -1 14 124.19 8.00 -3 -1 -14 107.89 8.30 -3 1 -14 114.19 9.00 -3 1 -14 133.59 9.20 3 1 14 124.59 7.90 3 1 14 108.89 6.90 3 1 14 120.89 8.60 -5 -1 -14 21.80 4.90 5 -1 14 24.30 5.50 5 -1 14 26.60 5.10 -5 -1 -14 33.00 6.20 5 1 14 23.00 5.30 -5 1 -14 24.00 5.60 5 1 14 31.90 5.50 7 -1 14 16.90 6.10 7 -1 14 19.90 5.70 -7 -1 -14 24.10 5.70 7 1 14 28.90 6.20 7 1 14 25.20 5.60 -7 1 -14 20.00 5.80 20 -2 -14 4.10 5.20 20 -2 -14 -0.10 5.10 20 2 -14 7.60 5.30 20 2 -14 1.30 4.20 18 -2 -14 -2.50 4.60 18 -2 -14 5.40 5.20 18 2 -14 7.00 4.50 18 2 -14 5.40 3.80 18 2 -14 2.10 4.00 16 -2 -14 164.88 10.10 16 -2 -14 171.58 8.60 16 -2 -14 182.68 10.40 16 2 -14 193.28 8.90 16 2 -14 198.18 10.50 14 -2 -14 45.60 5.80 14 -2 -14 41.90 5.90 -14 -2 14 56.19 4.80 14 2 -14 58.79 6.70 14 2 -14 58.49 6.20 -12 -2 14 74.49 7.10 12 -2 -14 62.09 7.10 12 -2 -14 84.69 7.70 -12 -2 14 77.29 5.50 12 2 -14 77.09 7.40 12 2 -14 76.59 6.50 12 2 -14 76.19 6.40 12 2 -14 72.09 6.40 10 -2 -14 171.48 9.40 -10 -2 14 169.78 8.40 10 -2 -14 165.48 9.50 -10 -2 14 163.88 7.00 10 2 -14 162.18 8.10 10 2 -14 159.68 9.10 -10 2 14 167.18 6.10 10 2 -14 159.08 9.40 -8 -2 14 46.10 4.50 8 -2 -14 54.79 6.70 8 -2 -14 51.79 5.60 -8 2 14 45.00 4.30 8 2 -14 38.90 5.20 8 2 -14 58.09 5.80 6 -2 -14 27.30 5.00 6 -2 -14 12.50 4.10 -6 -2 14 23.20 2.70 -6 -2 14 30.00 3.20 -6 2 14 28.10 3.60 6 2 -14 17.70 3.90 6 2 -14 33.50 5.20 4 -2 -14 98.89 8.10 -4 -2 14 104.59 5.50 -4 -2 14 96.99 5.40 4 -2 -14 96.49 7.70 -4 2 14 97.89 6.30 4 2 -14 88.79 7.70 4 2 -14 104.69 7.10 -4 2 14 101.59 5.80 -2 -2 14 106.89 5.70 2 -2 -14 98.39 8.20 2 -2 -14 102.89 7.90 2 -2 -14 100.19 8.40 -2 -2 14 110.39 6.40 2 2 -14 85.29 8.10 2 2 -14 98.09 7.60 -2 2 14 108.69 6.90 -2 2 14 110.49 6.60 0 -2 14 -2.20 3.20 0 -2 -14 -0.10 3.80 0 -2 14 1.60 2.90 0 -2 -14 4.20 3.90 0 2 -14 -1.40 3.60 0 2 14 7.20 3.70 0 2 -14 5.90 4.50 0 2 14 -0.70 3.30 -2 -2 -14 120.49 8.50 -2 -2 -14 99.59 8.80 2 -2 14 113.29 7.70 2 2 14 110.79 8.10 -2 2 -14 109.49 9.20 2 2 14 124.29 8.00 -4 -2 -14 7.50 4.30 -4 -2 -14 11.70 5.30 4 -2 14 15.90 4.60 4 2 14 13.50 4.80 -4 2 -14 23.40 5.70 4 2 14 6.30 4.90 6 -2 14 20.10 5.30 6 -2 14 23.20 6.40 -6 -2 -14 14.20 5.10 6 2 14 28.10 5.90 6 2 14 16.40 5.90 -6 2 -14 15.20 5.90 19 -3 -14 11.40 6.40 19 3 -14 8.50 5.00 19 3 -14 1.90 5.20 17 -3 -14 6.20 4.70 17 -3 -14 6.20 5.10 -17 -3 14 9.50 4.80 17 -3 -14 10.30 5.20 17 3 -14 -0.30 4.90 15 -3 -14 4.60 4.80 -15 -3 14 7.10 4.00 15 -3 -14 10.90 4.90 15 -3 -14 10.70 4.30 15 3 -14 10.40 3.50 15 3 -14 5.40 4.60 13 -3 -14 208.88 11.40 13 -3 -14 210.58 11.20 -13 -3 14 232.38 9.60 13 3 -14 218.58 8.80 13 3 -14 207.88 10.90 -11 -3 14 230.18 9.30 11 -3 -14 206.68 11.10 11 -3 -14 228.78 11.30 11 3 -14 226.28 11.20 -11 3 14 217.48 8.90 11 3 -14 221.38 8.90 -9 -3 14 48.70 4.70 9 -3 -14 51.49 6.40 9 -3 -14 46.20 5.90 -9 3 14 43.10 4.90 9 3 -14 52.99 5.50 9 3 -14 39.80 5.70 7 -3 -14 30.40 5.10 7 -3 -14 30.90 5.30 -7 -3 14 31.10 4.10 7 3 -14 44.30 6.10 -7 3 14 29.60 3.90 7 3 -14 35.60 4.30 -5 -3 14 44.20 4.70 5 -3 -14 42.50 6.10 5 -3 -14 40.60 5.60 -5 -3 14 52.39 4.40 -5 3 14 39.30 4.50 -5 3 14 49.60 5.60 5 3 -14 50.19 6.30 5 3 -14 47.20 5.10 -3 -3 14 404.96 12.60 3 -3 -14 386.36 14.60 3 -3 -14 384.86 14.80 -3 -3 14 397.06 12.10 3 3 -14 374.06 14.90 3 3 -14 376.96 13.30 -3 3 14 372.56 13.10 -3 3 14 395.56 12.30 -1 -3 14 158.68 7.90 1 -3 -14 151.48 10.10 -1 -3 14 165.38 8.10 1 -3 -14 157.38 9.60 -1 3 14 157.48 8.70 1 3 -14 159.88 10.40 -1 3 14 157.38 8.10 -1 -3 -14 0.40 4.40 1 -3 14 6.70 3.70 -1 -3 -14 6.00 4.10 1 -3 14 0.00 3.80 1 3 14 2.90 4.10 -1 3 -14 4.70 4.90 1 3 14 1.40 3.90 -3 -3 -14 35.90 5.90 3 -3 14 49.99 5.80 -3 -3 -14 42.50 5.80 3 3 14 69.99 8.10 3 3 14 43.30 6.00 -3 3 -14 38.00 6.80 16 -4 -14 67.09 7.30 -16 -4 14 53.59 6.40 16 4 -14 56.49 7.50 14 -4 -14 5.30 4.90 -14 -4 14 1.20 4.60 14 -4 -14 0.30 4.90 14 -4 -14 -5.00 5.40 14 4 -14 6.30 5.00 -12 -4 14 11.50 4.60 12 -4 -14 6.50 5.00 12 -4 -14 8.70 5.20 12 4 -14 1.00 4.90 10 -4 -14 80.69 8.80 -10 -4 14 83.69 7.80 10 -4 -14 96.19 8.80 -10 4 14 83.09 6.20 10 4 -14 83.19 9.00 -8 -4 14 8.00 4.30 8 -4 -14 21.30 5.30 8 -4 -14 31.80 5.60 8 4 -14 14.70 5.50 -8 4 14 15.00 4.00 -6 -4 14 116.19 8.10 6 -4 -14 99.19 9.40 6 -4 -14 112.19 9.00 -6 4 14 114.79 7.80 6 4 -14 113.69 9.60 4 -4 -14 124.09 10.10 -4 -4 14 123.39 8.40 4 -4 -14 117.59 9.10 -4 4 14 109.09 8.20 4 4 -14 115.79 10.00 -2 -4 14 76.29 7.90 -2 -4 14 77.79 7.70 2 -4 -14 69.99 7.40 2 -4 -14 73.99 8.30 2 4 -14 80.39 8.50 -2 4 14 76.39 7.80 0 -4 14 6.90 4.70 0 -4 14 11.30 4.30 0 -4 -14 13.20 5.00 0 -4 -14 14.80 5.90 0 4 -14 0.60 5.20 0 4 14 6.10 4.80 -9 -5 14 -0.60 5.20 9 -5 -14 5.30 5.50 9 5 -14 6.50 5.80 -9 5 14 9.20 4.50 7 -5 -14 79.69 9.40 -7 -5 14 80.39 9.20 7 5 -14 56.39 8.30 -7 5 14 83.09 7.90 20 0 -15 -9.80 4.80 20 0 -15 -3.30 5.50 18 0 -15 3.90 4.60 18 0 -15 -8.60 4.80 16 0 -15 2.30 4.00 16 0 -15 -6.80 4.60 14 0 -15 -1.30 4.20 14 0 -15 -0.40 3.90 12 0 -15 -0.20 3.70 12 0 -15 1.10 4.30 10 0 -15 2.00 3.80 10 0 -15 -4.80 3.50 8 0 -15 7.20 4.00 8 0 -15 -5.20 3.40 6 0 -15 1.00 4.00 6 0 -15 -4.10 5.40 -6 0 15 -3.10 2.50 6 0 -15 2.80 3.80 4 0 -15 8.20 4.30 -4 0 15 1.50 3.00 4 0 -15 4.80 4.40 2 0 -15 1.60 3.90 2 0 -15 -2.80 4.10 -2 0 15 -4.40 3.30 0 0 -15 11.90 4.80 0 0 15 1.50 3.60 0 0 -15 1.90 4.10 0 0 15 0.40 3.80 -2 0 -15 -5.90 5.10 2 0 15 -3.10 4.20 2 0 15 0.30 4.10 -2 0 -15 1.00 4.60 4 0 15 2.80 4.70 -4 0 -15 -3.80 5.30 4 0 15 9.40 5.10 -4 0 -15 0.40 5.30 19 -1 -15 116.59 10.50 19 -1 -15 143.59 10.70 19 1 -15 130.89 10.70 19 1 -15 115.19 9.20 17 -1 -15 82.99 8.90 17 -1 -15 75.29 9.00 17 1 -15 76.59 8.90 17 1 -15 67.29 8.00 15 -1 -15 17.50 4.90 15 -1 -15 26.20 5.50 15 1 -15 17.80 4.70 15 1 -15 23.80 5.70 13 -1 -15 35.00 5.60 13 -1 -15 20.20 4.90 13 1 -15 25.80 5.60 13 1 -15 27.80 4.80 11 -1 -15 64.69 6.40 11 -1 -15 71.29 7.60 11 1 -15 69.49 7.80 11 1 -15 59.79 5.90 9 -1 -15 -2.50 4.00 9 -1 -15 3.10 4.20 9 1 -15 -5.00 3.20 9 1 -15 0.70 4.10 7 -1 -15 335.37 13.60 7 -1 -15 350.16 13.70 7 1 -15 352.56 13.20 7 1 -15 345.47 13.90 7 1 -15 361.36 14.70 -7 1 15 332.67 10.60 -5 -1 15 103.69 5.80 5 -1 -15 102.19 8.30 5 -1 -15 110.59 8.30 5 1 -15 111.39 8.60 -5 1 15 97.99 6.20 5 1 -15 111.49 7.90 -3 -1 15 422.26 13.10 3 -1 -15 422.46 15.70 3 -1 -15 450.75 15.90 3 1 -15 408.86 15.60 3 1 -15 420.16 15.20 -3 1 15 422.06 13.90 -3 1 15 430.06 13.60 1 -1 -15 13.50 4.60 -1 -1 15 4.90 3.70 1 -1 -15 4.70 4.40 1 1 -15 18.50 4.70 1 1 -15 10.50 4.70 -1 1 15 10.20 3.90 -1 1 15 10.10 3.80 -1 -1 -15 3.50 4.70 -1 -1 -15 5.10 4.40 1 -1 15 1.70 4.00 1 1 15 0.40 4.20 1 1 15 1.60 4.10 -1 1 -15 10.00 4.90 -1 1 -15 -5.70 4.70 -3 -1 -15 91.09 10.00 3 -1 15 110.79 8.70 -3 -1 -15 77.09 8.60 3 -1 15 105.99 9.80 -3 1 -15 122.59 9.90 3 1 15 118.99 9.30 3 1 15 97.19 8.70 -3 1 -15 105.29 9.90 18 -2 -15 232.28 12.90 18 -2 -15 249.97 13.00 18 2 -15 222.68 10.80 18 2 -15 232.88 12.80 16 -2 -15 241.88 12.70 16 -2 -15 247.18 12.70 16 2 -15 272.67 11.20 16 2 -15 273.37 12.90 14 -2 -15 672.03 22.00 14 -2 -15 665.53 21.50 14 2 -15 683.23 21.70 14 2 -15 678.93 19.80 12 -2 -15 424.36 16.30 12 -2 -15 443.46 16.30 12 2 -15 439.46 14.50 12 2 -15 436.46 16.20 10 -2 -15 327.37 13.70 10 -2 -15 346.97 14.10 10 2 -15 334.67 12.60 10 2 -15 374.46 14.30 8 -2 -15 1.30 4.00 8 -2 -15 3.80 4.40 8 2 -15 2.10 4.00 8 2 -15 10.60 4.00 6 -2 -15 144.09 9.60 6 -2 -15 110.99 9.00 -6 2 15 116.19 6.70 6 2 -15 121.79 8.20 6 2 -15 118.19 8.90 -4 -2 15 127.89 6.50 4 -2 -15 110.29 9.30 4 -2 -15 124.39 9.10 -4 2 15 127.79 7.30 4 2 -15 131.79 9.70 4 2 -15 125.09 8.40 -4 2 15 135.59 7.00 -2 -2 15 274.47 10.40 2 -2 -15 288.07 12.50 2 -2 -15 272.67 13.00 -2 2 15 254.47 11.80 2 2 -15 285.17 12.20 -2 2 15 294.67 11.10 2 2 -15 277.57 13.00 0 -2 15 61.59 7.00 0 -2 -15 69.19 7.10 0 -2 -15 85.19 8.80 0 2 -15 70.99 8.50 0 2 15 65.49 7.50 0 2 15 68.59 6.30 0 2 -15 72.89 8.30 2 -2 15 78.79 7.80 -2 -2 -15 88.59 8.70 -2 -2 -15 55.49 7.60 -2 2 -15 84.39 9.60 2 2 15 66.39 6.70 2 2 15 64.49 6.70 15 -3 -15 -5.10 5.20 15 -3 -15 -1.90 5.20 15 3 -15 5.20 5.20 13 -3 -15 70.29 7.80 13 -3 -15 70.89 7.50 13 3 -15 79.09 8.90 11 -3 -15 9.10 5.00 11 -3 -15 8.50 5.10 11 3 -15 12.70 5.20 11 3 -15 13.70 4.10 9 -3 -15 119.19 9.50 9 -3 -15 122.69 9.80 9 3 -15 120.09 9.70 -9 3 15 125.69 7.80 9 3 -15 104.79 11.20 7 -3 -15 -0.20 4.70 7 -3 -15 5.80 5.10 7 3 -15 -7.90 4.90 7 3 -15 3.40 3.80 -7 3 15 -3.70 3.30 5 -3 -15 223.18 11.60 5 -3 -15 202.48 11.90 5 3 -15 230.58 10.30 5 3 -15 223.58 11.90 -5 3 15 211.18 9.50 3 -3 -15 2.40 4.60 3 -3 -15 -2.30 5.20 3 3 -15 -1.90 4.80 -3 3 15 -4.90 3.80 -1 -3 15 57.79 6.60 1 -3 -15 38.90 6.20 1 -3 -15 37.50 6.60 -1 3 15 31.30 5.40 1 3 -15 41.50 7.00 12 4 -15 74.49 8.20 10 -4 -15 2.60 5.20 10 4 -15 -7.00 5.00 8 -4 -15 97.79 9.90 8 -4 -15 132.09 14.10 8 4 -15 111.09 10.60 -8 4 15 125.99 7.90 6 -4 -15 178.28 11.50 -6 4 15 178.88 9.60 6 4 -15 221.78 19.50 4 -4 -15 215.28 12.20 -4 4 15 235.78 10.80 16 0 -16 71.09 7.30 16 0 -16 66.49 8.20 14 0 -16 37.20 6.50 14 0 -16 42.00 5.90 12 0 -16 32.10 5.70 12 0 -16 40.40 6.40 10 0 -16 908.01 27.30 10 0 -16 918.51 26.40 8 0 -16 405.36 15.10 8 0 -16 402.76 16.10 6 0 -16 721.13 22.90 6 0 -16 720.53 22.50 4 0 -16 7.00 5.00 -4 0 16 6.10 3.70 4 0 -16 19.50 5.10 2 0 -16 449.26 16.60 -2 0 16 413.66 14.20 2 0 -16 445.66 16.60 0 0 -16 176.08 11.40 0 0 -16 180.98 11.90 0 0 16 199.88 10.90 0 0 16 172.88 9.60 17 -1 -16 54.09 7.10 17 1 -16 63.79 8.00 17 1 -16 61.49 6.90 15 -1 -16 37.80 6.40 15 -1 -16 36.20 6.40 15 1 -16 58.59 6.50 15 1 -16 52.99 7.10 13 -1 -16 60.69 7.00 13 -1 -16 58.19 7.20 13 1 -16 55.49 7.40 13 1 -16 70.79 8.00 11 -1 -16 31.00 5.80 11 -1 -16 15.70 5.50 11 1 -16 32.90 5.30 11 1 -16 21.40 6.10 9 -1 -16 6.60 4.70 9 -1 -16 5.90 4.60 9 1 -16 -0.30 4.90 9 1 -16 3.90 4.60 7 -1 -16 6.20 5.20 7 -1 -16 2.70 4.80 7 1 -16 5.80 4.40 7 1 -16 4.40 4.80 5 -1 -16 0.90 4.70 5 -1 -16 3.00 5.10 5 1 -16 -1.80 4.70 5 1 -16 -0.60 4.40 -5 1 16 4.90 3.70 -3 -1 16 47.80 5.00 3 -1 -16 40.50 6.70 3 -1 -16 45.50 6.70 -3 1 16 48.70 5.30 3 1 -16 43.60 6.50 3 1 -16 48.90 6.70 1 -1 -16 32.70 6.10 1 -1 -16 22.30 5.50 -1 -1 16 17.50 4.60 1 1 -16 12.30 5.60 1 1 -16 33.30 6.60 -1 1 16 26.10 5.10 -1 1 16 9.90 4.80 14 -2 -16 102.39 10.30 14 -2 -16 84.59 10.70 14 2 -16 85.39 10.00 14 2 -16 90.29 8.30 12 -2 -16 67.59 7.70 12 -2 -16 50.79 6.60 12 2 -16 62.29 6.40 12 2 -16 60.29 7.10 10 -2 -16 23.80 5.80 10 -2 -16 32.80 6.30 10 2 -16 30.30 5.90 10 2 -16 30.10 5.30 8 -2 -16 103.69 9.70 8 -2 -16 107.79 9.60 8 2 -16 104.89 8.80 8 2 -16 99.39 9.30 6 -2 -16 49.60 6.90 6 -2 -16 45.70 6.70 6 2 -16 50.89 5.90 6 2 -16 46.40 7.00 -6 2 16 55.29 5.10 4 -2 -16 115.99 9.80 4 -2 -16 131.99 10.70 4 2 -16 132.09 10.60 -4 2 16 132.49 8.00 4 2 -16 145.79 10.00 2 -2 -16 9.40 5.40 2 -2 -16 7.00 7.50 2 2 -16 1.90 4.90 2 2 -16 6.00 6.30 -2 2 16 -1.10 4.20 9 -3 -16 138.79 11.20 9 3 -16 153.88 10.30 7 -3 -16 156.38 10.90 7 3 -16 143.39 9.60 12 0 -17 -7.60 5.00 10 0 -17 -5.30 4.70 8 0 -17 6.90 9.10 8 0 -17 -3.30 5.20 6 0 -17 -5.60 5.10 9 -1 -17 121.99 10.70 9 1 -17 124.69 10.10 7 -1 -17 177.78 12.00 7 1 -17 177.38 11.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 22499 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.25254(2) 0.40900(3) 0.74698(2) 0.00851(6) Uani 1 1 d . . . . . Cl2 Cl 0.28872(2) 0.16304(5) 0.88178(3) 0.00834(8) Uani 1 1 d . . . . . Cl1 Cl 0.32240(2) 0.66043(5) 0.85568(3) 0.00927(8) Uani 1 1 d . . . . . S1 S 0.50496(2) 0.28432(6) 0.59405(3) 0.01049(9) Uani 1 1 d . . . . . N1 N 0.38824(7) 0.37473(19) 0.64157(11) 0.0079(2) Uani 1 1 d . . . . . N3 N 0.34879(7) 0.0871(2) 0.67128(11) 0.0109(3) Uani 1 1 d . . . . . N2 N 0.33772(7) 0.2826(2) 0.67124(11) 0.0098(3) Uani 1 1 d . . . . . N4 N 0.40657(7) 0.0462(2) 0.64356(11) 0.0110(3) Uani 1 1 d . . . . . C11 C 0.43021(8) 0.2282(2) 0.62613(12) 0.0087(3) Uani 1 1 d . . . . . C12 C 0.39406(9) 0.5957(2) 0.63520(14) 0.0122(3) Uani 1 1 d . . . . . H12A H 0.347450 0.657094 0.614245 0.018 Uiso 1 1 calc R U . . . H12B H 0.415718 0.630073 0.579790 0.018 Uiso 1 1 calc R U . . . H12C H 0.422943 0.648834 0.707264 0.018 Uiso 1 1 calc R U . . . C1 C 0.52513(8) 0.0304(2) 0.55623(12) 0.0105(3) Uani 1 1 d . . . . . H1A H 0.573516 0.028041 0.554683 0.013 Uiso 1 1 calc R U . . . H1B H 0.521974 -0.069407 0.612258 0.013 Uiso 1 1 calc R U . . . 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 Cu1 0.00951(10) 0.00534(10) 0.00825(10) 0.00086(6) -0.00028(7) -0.00146(7) Cl2 0.01002(17) 0.00645(17) 0.00747(16) 0.00015(12) 0.00149(13) -0.00010(12) Cl1 0.00892(17) 0.00650(17) 0.00985(17) -0.00036(12) -0.00024(13) 0.00018(12) S1 0.01055(18) 0.01066(18) 0.01204(18) -0.00197(14) 0.00614(14) -0.00164(14) N1 0.0090(6) 0.0065(6) 0.0091(6) 0.0007(5) 0.0042(5) 0.0001(5) N3 0.0122(6) 0.0086(6) 0.0136(7) -0.0018(5) 0.0063(5) -0.0003(5) N2 0.0107(6) 0.0077(6) 0.0122(6) 0.0005(5) 0.0052(5) -0.0015(5) N4 0.0118(6) 0.0090(6) 0.0133(6) -0.0011(5) 0.0058(5) -0.0004(5) C11 0.0094(7) 0.0090(7) 0.0076(7) -0.0008(6) 0.0029(5) 0.0005(6) C12 0.0142(7) 0.0058(7) 0.0184(8) 0.0026(6) 0.0077(6) 0.0008(6) C1 0.0095(7) 0.0113(7) 0.0113(7) -0.0016(6) 0.0042(6) 0.0024(6) 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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 Cl2 Cu1 Cl2 176.067(11) 4_556 . ? Cl2 Cu1 Cl1 93.746(16) . . ? Cl2 Cu1 Cl1 94.895(15) 4_556 4_546 ? Cl2 Cu1 Cl1 85.599(15) 4_556 . ? Cl2 Cu1 Cl1 85.511(15) . 4_546 ? Cl2 Cu1 N2 88.39(3) . . ? Cl2 Cu1 N2 95.53(3) 4_556 . ? Cl1 Cu1 Cl1 176.292(10) . 4_546 ? Cl1 Cu1 N2 96.33(3) . . ? Cl1 Cu1 N2 87.29(3) 4_546 . ? Cu1 Cl2 Cu1 90.896(14) 4_546 . ? Cu1 Cl1 Cu1 90.072(14) . 4_556 ? C11 S1 C1 99.37(7) . . ? N2 N1 C12 122.90(13) . . ? C11 N1 N2 107.64(13) . . ? C11 N1 C12 129.39(14) . . ? N2 N3 N4 110.95(13) . . ? N1 N2 Cu1 132.84(10) . . ? N3 N2 Cu1 119.20(10) . . ? N3 N2 N1 106.98(12) . . ? C11 N4 N3 105.01(13) . . ? N1 C11 S1 122.14(12) . . ? N4 C11 S1 128.40(12) . . ? N4 C11 N1 109.40(13) . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? S1 C1 H1A 109.5 . . ? S1 C1 H1B 109.5 . . ? C1 C1 S1 110.76(14) 5_656 . ? C1 C1 H1A 109.5 5_656 . ? C1 C1 H1B 109.5 5_656 . ? H1A C1 H1B 108.1 . . ? 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 Cu1 Cl2 2.2979(4) 4_556 ? Cu1 Cl2 2.2987(4) . ? Cu1 Cl1 2.3132(4) . ? Cu1 Cl1 2.3163(4) 4_546 ? Cu1 N2 2.3981(13) . ? S1 C11 1.7406(16) . ? S1 C1 1.8163(16) . ? N1 N2 1.3506(18) . ? N1 C11 1.341(2) . ? N1 C12 1.4557(19) . ? N3 N2 1.299(2) . ? N3 N4 1.3624(19) . ? N4 C11 1.331(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C1 C1 1.518(3) 5_656 ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? 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 _geom_hbond_publ_flag C12 H12A Cl2 0.98 2.78 3.6730(17) 151.1 4_556 yes C1 H1A Cl2 0.99 2.78 3.6987(16) 153.7 2_656 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 N4 C11 S1 176.84(12) . . . . ? N3 N4 C11 N1 -0.53(17) . . . . ? N2 N1 C11 S1 -176.52(11) . . . . ? N2 N1 C11 N4 1.04(17) . . . . ? N2 N3 N4 C11 -0.20(17) . . . . ? N4 N3 N2 Cu1 -169.30(9) . . . . ? N4 N3 N2 N1 0.84(17) . . . . ? C11 S1 C1 C1 74.27(16) . . . 5_656 ? C11 N1 N2 Cu1 167.09(11) . . . . ? C11 N1 N2 N3 -1.14(17) . . . . ? C12 N1 N2 Cu1 -10.1(2) . . . . ? C12 N1 N2 N3 -178.32(14) . . . . ? C12 N1 C11 S1 0.4(2) . . . . ? C12 N1 C11 N4 177.98(15) . . . . ? C1 S1 C11 N1 -168.46(13) . . . . ? C1 S1 C11 N4 14.48(16) . . . . ?