#------------------------------------------------------------------------------ #$Date: 2025-02-12 19:36:35 +0200 (Wed, 12 Feb 2025) $ #$Revision: 297705 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350834.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_4350834 loop_ _publ_author_name 'Aleksej Jochim' 'Thomas Lohmiller' 'Micha\/l Rams' 'Michael B\"ohme' 'Magdalena Ceglarska' 'Alexander Schnegg' 'Winfried Plass' 'Christian N\"ather' _publ_section_title ; Influence of the Coligand onto the Magnetic Anisotropy and the Magnetic Behavior of One-Dimensional Coordination Polymers ; _journal_issue 13 _journal_name_full 'Inorganic Chemistry' _journal_page_first 8971 _journal_page_last 8982 _journal_paper_doi 10.1021/acs.inorgchem.0c00815 _journal_volume 59 _journal_year 2020 _chemical_formula_sum 'C8 H12 Co N6 S4' _chemical_formula_weight 379.41 _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 _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 63.511(5) _cell_angle_beta 84.644(5) _cell_angle_gamma 71.042(5) _cell_formula_units_Z 1 _cell_length_a 5.6745(4) _cell_length_b 8.6004(6) _cell_length_c 8.6262(6) _cell_measurement_reflns_used 3932 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 25.991 _cell_measurement_theta_min 2.643 _cell_volume 355.69(5) _computing_cell_refinement 'X-AREA (STOE, 2008)' _computing_data_collection 'X-AREA (STOE, 2008)' _computing_data_reduction 'X-AREA (STOE, 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'STOE IPDS-2' _diffrn_measurement_method 'Omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0203 _diffrn_reflns_av_unetI/netI 0.0197 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3932 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.991 _diffrn_reflns_theta_min 2.643 _exptl_absorpt_coefficient_mu 1.787 _exptl_absorpt_correction_T_max 0.8371 _exptl_absorpt_correction_T_min 0.7004 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'X-Red and X-Shape (STOE, 2008)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.771 _exptl_crystal_description block _exptl_crystal_F_000 193 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.289 _refine_diff_density_min -0.199 _refine_diff_density_rms 0.056 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 1395 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0233 _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^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.0561 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1229 _reflns_number_total 1395 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file Aniline_aj1104f.cif _cod_data_source_block aj1656f _cod_database_code 4350834 _shelx_shelxl_version_number 2014/7 _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_res_file ; aj1656f.res created by SHELXL-2014/7 TITL [Co(NCS)2(Ethylenthioharnstoff)2]n at 200 K in P-1 CELL 0.71073 5.67450 8.60040 8.62620 63.5110 84.6440 71.0420 ZERR 1.00 0.0004 0.0006 0.0006 0.005 0.005 0.005 LATT 1 SFAC C H N S CO UNIT 8 12 6 4 1 L.S. 10 ACTA TEMP -73 HTAB EQIV $1 -x+2, -y, -z+1 HTAB C12 S11_$1 EQIV $2 -x, -y+1, -z+1 HTAB C12 S1_$2 EQIV $3 x+1, y, z HTAB C13 S11_$3 HTAB N12 S1_$3 EQIV $4 -x+1, -y, -z+1 HTAB N11 S11_$4 WGHT 0.036800 FVAR 1.31959 CO1 5 0.500000 0.500000 0.000000 10.50000 0.01902 0.02656 = 0.02998 -0.01247 0.00226 -0.00847 N1 3 0.136086 0.640295 0.004182 11.00000 0.02543 0.02778 = 0.03518 -0.01426 0.00164 -0.00999 C1 1 -0.073939 0.677160 0.030290 11.00000 0.02740 0.02128 = 0.02385 -0.00913 -0.00091 -0.00875 S1 4 -0.371107 0.729035 0.070023 11.00000 0.02217 0.03018 = 0.03399 -0.01619 0.00352 -0.00825 S11 4 0.467129 0.271892 0.306969 11.00000 0.03756 0.03701 = 0.02829 -0.00858 -0.00048 -0.02140 C11 1 0.670819 0.238299 0.460150 11.00000 0.02862 0.02901 = 0.02748 -0.01316 0.00633 -0.01103 N11 3 0.721283 0.098779 0.615321 11.00000 0.06707 0.03561 = 0.03261 -0.00226 -0.01006 -0.02885 AFIX 3 H11 2 0.658683 0.006349 0.653001 11.00000 -1.20000 AFIX 0 N12 3 0.798861 0.347269 0.445134 11.00000 0.05853 0.04248 = 0.03117 -0.00221 -0.01002 -0.03149 AFIX 3 H12 2 0.771711 0.449919 0.347024 11.00000 -1.20000 AFIX 0 C12 1 0.909642 0.100895 0.717561 11.00000 0.03753 0.03072 = 0.02899 -0.01028 -0.00151 -0.00872 AFIX 23 H12A 2 1.068342 0.001419 0.733251 11.00000 -1.20000 H12B 2 0.851213 0.089728 0.832722 11.00000 -1.20000 AFIX 0 C13 1 0.938473 0.289426 0.604519 11.00000 0.04165 0.03889 = 0.02932 -0.01166 -0.00208 -0.01780 AFIX 23 H13A 2 0.866048 0.374358 0.657585 11.00000 -1.20000 H13B 2 1.115983 0.280601 0.584313 11.00000 -1.20000 AFIX 0 HKLF 4 REM [Co(NCS)2(Ethylenthioharnstoff)2]n at 200 K in P-1 REM R1 = 0.0233 for 1229 Fo > 4sig(Fo) and 0.0290 for all 1395 data REM 88 parameters refined using 0 restraints END WGHT 0.0367 0.0000 REM Instructions for potential hydrogen bonds HTAB N11 S11_$4 HTAB N12 S1_$3 HTAB C12 S11_$1 HTAB C12 S1_$2 HTAB C13 S11_$3 REM Highest difference peak 0.289, deepest hole -0.199, 1-sigma level 0.056 Q1 1 0.2733 0.5737 0.0350 11.00000 0.05 0.29 Q2 1 0.2581 0.6145 -0.0345 11.00000 0.05 0.28 Q3 1 0.5232 0.3881 0.1692 11.00000 0.05 0.28 Q4 1 0.4059 0.5254 -0.1046 11.00000 0.05 0.24 Q5 1 0.6705 0.3338 0.4738 11.00000 0.05 0.23 Q6 1 0.5583 0.2718 0.3976 11.00000 0.05 0.23 Q7 1 -0.3420 0.5975 0.1654 11.00000 0.05 0.21 Q8 1 -0.4304 0.6030 0.0623 11.00000 0.05 0.20 Q9 1 -0.4297 0.7419 -0.0347 11.00000 0.05 0.19 Q10 1 0.0979 0.5996 0.0908 11.00000 0.05 0.19 Q11 1 0.4075 0.4251 0.2460 11.00000 0.05 0.19 Q12 1 0.7836 -0.0047 0.5825 11.00000 0.05 0.18 Q13 1 0.0708 0.6138 -0.0057 11.00000 0.05 0.17 Q14 1 0.7522 0.2704 0.4328 11.00000 0.05 0.16 Q15 1 0.7779 0.1254 0.5153 11.00000 0.05 0.16 Q16 1 0.9010 0.2006 0.6688 11.00000 0.05 0.15 Q17 1 -0.1968 0.7049 0.0606 11.00000 0.05 0.15 Q18 1 0.4879 0.1136 0.3181 11.00000 0.05 0.15 Q19 1 0.8646 0.0618 0.6508 11.00000 0.05 0.14 Q20 1 0.6359 0.1816 0.5590 11.00000 0.05 0.14 ; _shelx_res_checksum 54321 _shelx_hkl_file ; -1 0 0 2677.88 30.09 0 1 0 0 2627.37 30.28 0 -2 0 0 1668.21 18.06 0 2 0 0 1649.74 17.97 0 3 0 0 510.89 10.87 0 -3 0 0 521.31 10.83 0 4 0 0 18.73 8.49 0 -4 0 0 16.53 8.02 0 5 0 0 290.50 10.94 0 -5 0 0 294.46 9.16 0 5 0 0 296.38 7.39 0 6 0 0 114.20 11.64 0 6 0 0 126.52 9.43 0 -6 0 0 123.71 6.98 0 6 0 0 124.00 9.97 0 6 -1 0 25.35 9.82 0 -6 1 0 17.89 9.32 0 6 -1 0 19.49 9.21 0 -5 1 0 118.84 8.59 0 5 -1 0 104.38 8.67 0 5 -1 0 103.81 9.47 0 4 -1 0 515.47 11.93 0 -4 1 0 494.51 8.07 0 4 -1 0 479.40 10.01 0 -3 1 0 2576.79 17.24 0 3 -1 0 2600.35 17.52 0 3 -1 0 2610.40 19.14 0 2 -1 0 5155.55 27.87 0 2 -1 0 5228.55 26.41 0 -2 1 0 5296.37 26.55 0 -1 1 0 341.18 14.90 0 1 -1 0 336.77 12.23 0 1 -1 0 319.22 16.65 0 0 1 0 2456.18 35.57 0 0 -1 0 2635.34 36.05 0 -1 -1 0 2043.87 27.57 0 1 1 0 2099.90 28.11 0 -1 -1 0 2102.53 32.79 0 1 1 0 2113.40 33.03 0 -2 -1 0 321.04 12.79 0 2 1 0 310.87 14.18 0 2 1 0 319.70 10.48 0 -3 -1 0 27.62 8.64 0 3 1 0 19.18 8.93 0 3 1 0 32.35 10.43 0 4 1 0 12.21 8.53 0 -4 -1 0 11.15 5.86 0 4 1 0 7.25 8.45 0 5 1 0 69.00 8.36 0 -5 -1 0 56.48 6.33 0 5 1 0 66.00 8.71 0 6 1 0 253.52 10.78 0 -6 -1 0 284.44 9.81 0 6 1 0 265.75 10.43 0 6 1 0 268.32 9.69 0 5 -2 0 204.67 9.80 0 5 -2 0 222.67 9.91 0 -5 2 0 222.81 9.71 0 -4 2 0 284.49 8.72 0 4 -2 0 260.65 9.03 0 4 -2 0 267.65 10.13 0 3 -2 0 866.73 10.07 0 -3 2 0 883.21 10.06 0 3 -2 0 884.73 12.97 0 2 -2 0 312.56 9.02 0 2 -2 0 328.88 10.17 0 -2 2 0 353.50 10.06 0 1 -2 0 12.24 6.51 0 1 -2 0 8.29 7.63 0 -1 2 0 9.90 10.88 0 -1 2 0 13.86 6.32 0 0 -2 0 3535.44 27.63 0 0 2 0 3512.32 27.56 0 0 -2 0 3463.36 28.07 0 1 2 0 364.03 11.27 0 -1 -2 0 378.73 16.45 0 1 2 0 368.93 17.04 0 -1 -2 0 371.09 14.97 0 2 2 0 518.24 13.44 0 -2 -2 0 525.41 13.68 0 2 2 0 522.12 14.78 0 -2 -2 0 518.02 14.02 0 3 2 0 258.38 10.40 0 -3 -2 0 261.38 7.86 0 3 2 0 256.41 7.88 0 4 2 0 1484.19 13.96 0 4 2 0 1463.90 16.74 0 -4 -2 0 1425.33 12.21 0 5 2 0 69.69 8.70 0 -5 -2 0 74.69 8.52 0 5 2 0 74.36 8.74 0 6 2 0 35.79 8.72 0 -6 -2 0 32.44 8.63 0 6 2 0 28.26 6.31 0 -5 3 0 117.28 9.25 0 5 -3 0 94.22 9.54 0 5 -3 0 84.15 9.10 0 4 -3 0 127.17 8.83 0 -4 3 0 91.49 8.49 0 4 -3 0 101.00 6.96 0 3 -3 0 36.37 6.08 0 3 -3 0 26.78 7.61 0 -3 3 0 39.70 7.82 0 2 -3 0 12.43 8.76 0 2 -3 0 6.60 7.28 0 -2 3 0 9.59 7.17 0 1 -3 0 17.98 6.49 0 -1 3 0 20.14 7.85 0 1 -3 0 16.42 7.90 0 -1 3 0 20.77 9.47 0 0 -3 0 619.04 11.26 0 0 3 0 631.70 11.46 0 0 -3 0 601.18 10.63 0 -1 -3 0 5433.53 29.50 0 -1 -3 0 5323.30 27.46 0 1 3 0 5356.16 30.03 0 2 3 0 863.50 13.09 0 2 3 0 870.54 15.20 0 -2 -3 0 845.53 14.18 0 -2 -3 0 832.57 13.19 0 3 3 0 972.04 12.75 0 -3 -3 0 983.17 12.54 0 -3 -3 0 985.30 14.50 0 3 3 0 973.00 14.74 0 -4 -3 0 1280.47 11.68 0 4 3 0 1309.24 17.21 0 4 3 0 1317.35 11.99 0 5 3 0 266.81 7.47 0 -5 -3 0 261.48 7.44 0 5 3 0 242.78 11.81 0 6 3 0 115.75 11.27 0 6 3 0 125.54 7.10 0 -6 -3 0 133.64 9.30 0 -5 4 0 34.33 9.19 0 5 -4 0 15.21 9.97 0 5 -4 0 24.49 9.03 0 -4 4 0 24.94 8.51 0 4 -4 0 22.19 7.99 0 4 -4 0 30.27 9.08 0 3 -4 0 33.06 8.71 0 -3 4 0 22.65 8.09 0 3 -4 0 22.03 5.45 0 -2 4 0 192.34 8.48 0 2 -4 0 189.05 7.41 0 2 -4 0 184.07 8.36 0 -1 4 0 2692.71 16.61 0 1 -4 0 2698.41 16.71 0 1 -4 0 2698.03 17.20 0 -1 4 0 2663.72 16.39 0 0 4 0 1614.07 13.92 0 0 -4 0 1574.13 14.85 0 0 -4 0 1644.84 14.25 0 1 4 0 4035.33 23.45 0 -1 -4 0 4060.58 22.84 0 -1 -4 0 4010.54 21.77 0 2 4 0 4433.33 25.35 0 -2 -4 0 4503.41 24.50 0 2 4 0 4418.61 21.06 0 -2 -4 0 4425.58 22.27 0 3 4 0 453.70 12.95 0 -3 -4 0 451.37 10.67 0 -3 -4 0 464.19 10.97 0 3 4 0 440.95 10.65 0 -4 -4 0 270.61 10.03 0 -4 -4 0 271.05 9.61 0 4 4 0 258.61 10.53 0 4 4 0 261.07 9.45 0 5 4 0 119.48 9.28 0 5 4 0 113.12 8.69 0 -5 -4 0 120.66 8.57 0 -6 -4 0 251.99 9.66 0 6 4 0 232.78 10.60 0 6 4 0 247.78 9.66 0 -4 5 0 146.94 9.42 0 4 -5 0 118.80 10.17 0 4 -5 0 135.33 9.13 0 3 -5 0 238.16 10.10 0 -3 5 0 254.24 10.09 0 3 -5 0 229.46 9.81 0 -2 5 0 846.18 11.07 0 2 -5 0 824.29 10.95 0 2 -5 0 815.30 10.10 0 1 -5 0 1184.68 12.58 0 1 -5 0 1211.41 12.71 0 -1 5 0 1208.23 11.44 0 0 -5 0 2598.81 16.12 0 0 -5 0 2665.37 16.10 0 0 5 0 2647.46 16.34 0 -1 -5 0 85.16 9.29 0 -1 -5 0 87.82 8.44 0 1 5 0 102.89 7.29 0 2 5 0 413.91 10.58 0 -2 -5 0 435.42 9.82 0 -2 -5 0 413.61 10.14 0 -3 -5 0 15.05 8.64 0 3 5 0 15.59 8.87 0 -3 -5 0 3.14 7.62 0 3 5 0 27.44 8.03 0 4 5 0 18.09 8.88 0 -4 -5 0 16.82 8.23 0 4 5 0 16.55 8.54 0 -4 -5 0 26.04 8.73 0 5 5 0 397.15 11.28 0 -5 -5 0 345.00 10.03 0 5 5 0 387.84 10.04 0 -6 -5 0 40.37 9.06 0 6 5 0 41.69 8.92 0 6 5 0 36.33 6.61 0 -3 6 0 372.92 8.22 0 3 -6 0 341.91 10.85 0 3 -6 0 337.70 8.13 0 2 -6 0 270.86 9.22 0 2 -6 0 276.52 9.97 0 1 -6 0 22.57 8.37 0 -1 6 0 21.04 8.50 0 1 -6 0 25.04 7.48 0 0 -6 0 26.12 6.26 0 0 6 0 23.49 8.99 0 0 -6 0 23.45 7.43 0 1 6 0 410.33 10.49 0 -1 -6 0 402.31 9.98 0 -1 -6 0 375.04 7.85 0 -1 -6 0 389.27 9.69 0 -2 -6 0 13.25 5.97 0 -2 -6 0 14.61 7.70 0 2 6 0 12.83 8.95 0 -3 -6 0 78.46 6.17 0 -3 -6 0 87.20 7.96 0 3 6 0 86.33 9.06 0 4 6 0 10.17 8.91 0 4 6 0 20.18 8.10 0 -4 -6 0 11.00 8.20 0 -4 -6 0 5.98 8.15 0 5 6 0 135.97 6.82 0 -5 -6 0 115.41 8.94 0 5 6 0 156.49 9.59 0 -5 -6 0 136.96 11.18 0 6 6 0 7.08 11.60 0 -6 -6 0 4.40 6.52 0 6 6 0 28.03 8.94 0 2 -7 0 71.48 8.45 0 2 -7 0 43.03 9.59 0 1 -7 0 14.67 7.51 0 1 -7 0 8.56 8.70 0 0 -7 0 -0.54 7.67 0 0 -7 0 2.65 6.03 0 0 7 0 10.71 8.71 0 -1 -7 0 26.98 7.55 0 1 7 0 25.72 6.18 0 -1 -7 0 27.80 8.28 0 -1 -7 0 33.87 7.78 0 2 7 0 71.40 9.18 0 -2 -7 0 61.42 8.31 0 -2 -7 0 65.39 8.43 0 3 7 0 408.15 10.73 0 -3 -7 0 399.49 9.71 0 -3 -7 0 421.04 10.48 0 4 7 0 548.76 11.73 0 -4 -7 0 540.31 11.27 0 -4 -7 0 531.53 10.48 0 -5 -7 0 72.73 10.76 0 5 7 0 78.60 9.89 0 -5 -7 0 80.32 9.25 0 5 7 0 91.03 9.46 0 -6 -7 0 30.46 9.47 0 6 7 0 32.58 9.45 0 6 7 0 31.19 11.93 0 1 -8 0 16.90 6.61 0 1 -8 0 11.89 8.57 0 0 -8 0 350.36 8.43 0 0 8 0 336.95 8.65 0 0 -8 0 343.66 9.60 0 -1 -8 0 1123.79 12.07 0 1 8 0 1092.06 12.88 0 -1 -8 0 1082.60 12.36 0 -1 -8 0 1074.82 11.26 0 -2 -8 0 402.80 7.90 0 2 8 0 392.15 8.40 0 -2 -8 0 406.95 9.54 0 -3 -8 0 281.97 9.82 0 -3 -8 0 267.75 9.26 0 3 8 0 270.68 10.64 0 4 8 0 169.30 10.57 0 -4 -8 0 181.23 9.82 0 -4 -8 0 191.08 9.77 0 -5 -8 0 31.71 9.54 0 -5 -8 0 36.59 9.22 0 5 8 0 37.18 10.23 0 0 -9 0 157.08 9.25 0 0 -9 0 143.57 9.74 0 0 -9 0 143.59 7.76 0 -1 -9 0 356.83 10.23 0 1 9 0 361.64 11.51 0 -1 -9 0 356.53 10.64 0 -1 -9 0 329.53 10.89 0 -2 -9 0 112.22 9.50 0 2 9 0 128.87 10.21 0 -2 -9 0 131.09 9.05 0 -2 -9 0 102.21 9.42 0 -3 -9 0 35.98 9.39 0 -3 -9 0 20.84 9.03 0 3 9 0 34.49 7.56 0 -4 -9 0 36.62 9.94 0 -4 -9 0 32.89 9.47 0 4 9 0 29.93 10.43 0 2 9 -1 47.39 7.75 0 -2 -9 1 30.04 6.94 0 -2 -9 1 52.26 9.78 0 -2 -9 1 44.62 6.67 0 -4 -8 1 22.24 8.99 0 4 8 -1 31.34 9.91 0 -4 -8 1 34.15 8.90 0 -3 -8 1 409.34 8.46 0 -3 -8 1 446.74 10.99 0 3 8 -1 412.17 11.85 0 -2 -8 1 369.66 9.98 0 -2 -8 1 383.72 9.81 0 -2 -8 1 342.34 8.19 0 2 8 -1 343.79 11.30 0 1 8 -1 160.15 7.94 0 -1 -8 1 178.85 7.51 0 -1 -8 1 186.71 9.08 0 -1 -8 1 186.17 8.53 0 0 -8 1 143.40 9.69 0 0 -8 1 145.29 8.91 0 1 -8 1 53.75 6.76 0 1 -8 1 57.34 9.85 0 -5 -7 1 371.74 8.61 0 -5 -7 1 399.29 11.57 0 5 7 -1 400.78 14.10 0 -4 -7 1 584.12 10.25 0 -4 -7 1 571.79 11.44 0 4 7 -1 589.31 12.39 0 -3 -7 1 789.90 11.29 0 3 7 -1 841.28 13.03 0 -3 -7 1 776.53 11.99 0 -2 -7 1 1404.24 13.63 0 -2 -7 1 1327.91 12.46 0 2 7 -1 1369.44 14.54 0 -1 -7 1 188.07 8.63 0 1 7 -1 191.37 7.33 0 -1 -7 1 205.66 8.45 0 -1 -7 1 192.24 9.20 0 0 -7 1 33.29 7.69 0 0 -7 1 22.27 8.29 0 1 -7 1 14.99 8.03 0 1 -7 1 7.55 8.98 0 2 -7 1 57.87 9.84 0 2 -7 1 61.66 6.58 0 6 6 -1 285.98 14.53 0 6 6 -1 285.22 10.49 0 -6 -6 1 295.02 8.27 0 -5 -6 1 1186.87 17.39 0 5 6 -1 1212.10 16.84 0 -5 -6 1 1138.19 10.85 0 5 6 -1 1093.69 11.02 0 -4 -6 1 371.66 11.97 0 -4 -6 1 385.26 7.89 0 4 6 -1 397.78 11.59 0 -3 -6 1 1.71 7.90 0 3 6 -1 2.00 8.91 0 -3 -6 1 0.90 8.41 0 -2 -6 1 7.12 7.77 0 2 6 -1 12.25 9.02 0 -2 -6 1 21.55 7.99 0 -1 -6 1 39.18 7.78 0 -1 -6 1 38.01 5.41 0 1 6 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573.75 8.45 0 -5 2 -2 179.42 9.19 0 5 -2 2 170.12 9.97 0 5 -2 2 179.64 9.13 0 6 1 -2 577.08 16.71 0 6 1 -2 625.12 9.67 0 6 1 -2 603.66 16.43 0 -6 -1 2 638.54 11.35 0 5 1 -2 260.84 9.44 0 5 1 -2 263.67 13.16 0 -5 -1 2 282.88 9.19 0 5 1 -2 272.99 15.00 0 -4 -1 2 215.54 9.23 0 4 1 -2 217.64 7.22 0 4 1 -2 206.84 14.44 0 4 1 -2 218.18 14.19 0 3 1 -2 716.09 29.92 0 -3 -1 2 696.69 11.64 0 3 1 -2 676.63 12.08 0 3 1 -2 693.34 28.72 0 2 1 -2 769.26 12.99 0 -2 -1 2 817.30 13.05 0 -1 -1 2 1936.23 18.55 0 -1 -1 2 1994.29 28.88 0 0 -1 2 8070.14 33.66 0 1 -1 2 2311.71 16.98 0 -1 1 -2 2326.92 16.98 0 -2 1 -2 895.52 10.25 0 2 -1 2 895.00 11.50 0 -3 1 -2 374.92 9.35 0 3 -1 2 374.06 9.39 0 -4 1 -2 91.72 6.02 0 4 -1 2 96.91 8.29 0 5 -1 2 2.55 8.68 0 -5 1 -2 1.47 5.81 0 5 -1 2 12.30 7.88 0 -6 1 -2 4.48 9.08 0 6 -1 2 15.11 9.15 0 6 -1 2 6.59 9.99 0 6 0 -2 50.67 9.42 0 6 0 -2 50.85 9.33 0 -6 0 2 57.74 6.82 0 6 0 -2 41.64 11.28 0 -5 0 2 63.42 8.37 0 5 0 -2 54.24 11.20 0 5 0 -2 60.89 9.02 0 5 0 -2 51.31 10.28 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2 2 2740.53 21.20 0 -2 -2 -2 2829.40 21.21 0 3 2 2 5450.71 25.27 0 -3 -2 -2 5555.16 24.35 0 3 2 2 5654.83 25.19 0 4 2 2 2535.45 16.46 0 4 2 2 2497.99 17.66 0 -4 -2 -2 2483.43 16.38 0 5 2 2 451.30 9.99 0 -5 -2 -2 449.38 9.82 0 5 2 2 421.63 10.76 0 -6 -2 -2 153.50 6.93 0 6 2 2 154.25 9.48 0 6 2 2 150.48 9.69 0 5 -3 -2 278.38 10.60 0 -5 3 2 286.61 10.04 0 5 -3 -2 271.61 10.41 0 4 -3 -2 301.44 10.72 0 4 -3 -2 298.35 10.02 0 -4 3 2 287.45 7.56 0 3 -3 -2 4.67 8.37 0 3 -3 -2 11.31 8.07 0 -3 3 2 3.51 7.52 0 -2 3 2 254.70 9.43 0 2 -3 -2 226.38 10.00 0 -2 3 2 261.23 9.73 0 2 -3 -2 256.22 9.88 0 1 -3 -2 4279.37 24.97 0 1 -3 -2 4234.77 31.60 0 -1 3 2 4144.59 30.99 0 -1 3 2 4333.80 24.60 0 0 3 2 2059.39 17.96 0 0 -3 -2 2017.84 28.17 0 0 -3 -2 2060.80 18.10 0 -1 -3 -2 9999.99 36.88 0 1 3 2 9767.23 36.53 0 2 3 2 2134.31 19.87 0 2 3 2 2286.86 19.10 0 -2 -3 -2 2218.35 19.89 0 -2 -3 -2 2220.16 18.56 0 3 3 2 573.83 11.75 0 3 3 2 566.99 11.77 0 -3 -3 -2 566.31 9.59 0 -3 -3 -2 568.19 11.37 0 -4 -3 -2 404.21 10.40 0 4 3 2 402.96 10.09 0 4 3 2 402.13 8.49 0 5 3 2 22.41 6.00 0 -5 -3 -2 14.36 6.02 0 5 3 2 36.39 8.35 0 6 3 2 15.16 8.54 0 6 3 2 7.55 6.25 0 -6 -3 -2 17.54 8.33 0 -5 4 2 14.34 9.05 0 5 -4 -2 7.77 9.54 0 5 -4 -2 10.21 9.23 0 -4 4 2 80.58 8.80 0 4 -4 -2 95.94 9.90 0 4 -4 -2 85.46 8.95 0 3 -4 -2 20.75 8.66 0 3 -4 -2 14.38 8.00 0 -3 4 2 6.72 7.67 0 2 -4 -2 516.34 11.10 0 -2 4 2 525.07 8.84 0 -2 4 2 522.10 10.92 0 2 -4 -2 514.47 11.09 0 1 -4 -2 1442.09 17.30 0 1 -4 -2 1484.64 14.81 0 -1 4 2 1456.77 16.53 0 -1 4 2 1531.47 14.56 0 0 4 2 736.97 12.83 0 0 -4 -2 736.32 12.30 0 0 -4 -2 709.52 13.58 0 -1 -4 -2 1253.97 17.42 0 1 4 2 1280.10 13.49 0 -1 -4 -2 1252.92 14.57 0 2 4 2 87.46 9.02 0 2 4 2 81.88 7.14 0 -2 -4 -2 92.81 9.87 0 -2 -4 -2 88.18 9.13 0 3 4 2 211.24 9.70 0 3 4 2 206.35 9.41 0 -3 -4 -2 203.23 9.60 0 -3 -4 -2 214.02 8.89 0 4 4 2 723.60 9.70 0 4 4 2 704.83 11.94 0 -4 -4 -2 723.76 9.67 0 5 4 2 -2.42 8.45 0 5 4 2 8.80 5.92 0 -5 -4 -2 3.27 5.79 0 -6 -4 -2 90.87 6.65 0 6 4 2 84.57 9.23 0 6 4 2 75.83 9.19 0 4 -5 -2 69.41 6.92 0 4 -5 -2 66.10 9.70 0 -4 5 2 63.61 9.02 0 -3 5 2 251.41 9.31 0 3 -5 -2 249.64 9.69 0 3 -5 -2 259.02 9.79 0 -2 5 2 156.71 8.87 0 -2 5 2 167.70 8.61 0 2 -5 -2 154.15 8.87 0 2 -5 -2 163.67 9.02 0 1 -5 -2 282.34 9.84 0 1 -5 -2 277.66 9.53 0 -1 5 2 286.93 9.90 0 0 -5 -2 -2.61 8.34 0 0 -5 -2 6.98 8.74 0 0 5 2 4.65 8.58 0 1 5 2 1257.18 13.52 0 -1 -5 -2 1256.08 13.11 0 -1 -5 -2 1222.13 15.11 0 2 5 2 11.92 7.45 0 -2 -5 -2 8.75 8.37 0 2 5 2 -1.97 8.06 0 -2 -5 -2 7.67 7.89 0 3 5 2 1.47 8.48 0 3 5 2 7.43 6.43 0 -3 -5 -2 3.21 8.99 0 -3 -5 -2 2.63 7.49 0 4 5 2 233.11 9.26 0 4 5 2 214.88 9.73 0 -4 -5 -2 218.27 9.20 0 -4 -5 -2 209.30 9.21 0 5 5 2 226.83 10.07 0 5 5 2 241.58 9.34 0 -5 -5 -2 219.96 8.99 0 -6 -5 -2 195.80 9.50 0 6 5 2 169.90 10.07 0 6 5 2 190.59 9.61 0 -4 6 2 74.71 9.42 0 4 -6 -2 57.99 10.03 0 4 -6 -2 63.30 9.38 0 3 -6 -2 352.79 10.07 0 3 -6 -2 340.94 10.61 0 -3 6 2 380.18 10.28 0 2 -6 -2 34.69 8.35 0 2 -6 -2 44.33 8.51 0 -2 6 2 47.75 5.77 0 1 -6 -2 36.64 8.89 0 -1 6 2 19.19 8.54 0 1 -6 -2 33.28 7.63 0 0 6 2 249.38 9.26 0 0 -6 -2 245.21 9.28 0 0 -6 -2 232.84 10.30 0 -1 -6 -2 61.17 6.13 0 1 6 2 71.89 8.91 0 -1 -6 -2 60.20 8.54 0 -2 -6 -2 1018.30 13.11 0 2 6 2 1059.65 13.21 0 -2 -6 -2 1051.47 11.22 0 3 6 2 1186.41 13.18 0 3 6 2 1178.72 13.23 0 -3 -6 -2 1184.02 12.22 0 -3 -6 -2 1213.99 12.91 0 -4 -6 -2 1465.65 14.08 0 4 6 2 1469.45 14.54 0 4 6 2 1442.50 13.51 0 -4 -6 -2 1485.45 13.77 0 5 6 2 1277.26 14.23 0 -5 -6 -2 1260.05 11.17 0 -5 -6 -2 1258.65 13.77 0 5 6 2 1239.32 11.40 0 6 6 2 112.62 9.04 0 6 6 2 116.25 9.94 0 -6 -6 -2 110.58 9.02 0 3 -7 -2 29.28 9.91 0 3 -7 -2 34.18 9.12 0 2 -7 -2 21.20 8.28 0 -2 7 2 22.74 6.03 0 2 -7 -2 31.73 8.98 0 -1 7 2 131.58 9.64 0 1 -7 -2 129.61 9.49 0 1 -7 -2 137.10 8.61 0 0 7 2 649.33 9.08 0 0 -7 -2 639.90 10.96 0 0 -7 -2 582.81 10.51 0 -1 -7 -2 1323.48 13.78 0 -1 -7 -2 1296.79 13.43 0 -1 -7 -2 1338.18 11.65 0 1 7 2 1337.45 11.84 0 -2 -7 -2 1143.63 13.49 0 2 7 2 1182.75 12.59 0 -2 -7 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27.96 8.08 0 -2 -6 3 20.84 8.33 0 -1 -6 3 15.62 8.24 0 -1 -6 3 19.27 7.85 0 -1 -6 3 3.48 7.85 0 0 -6 3 281.98 7.99 0 0 -6 3 256.51 6.60 0 1 -6 3 138.87 6.63 0 1 -6 3 119.71 7.44 0 2 -6 3 140.59 7.82 0 2 -6 3 159.86 9.19 0 -5 -5 3 40.83 8.78 0 -4 -5 3 84.10 8.71 0 -4 -5 3 78.59 11.03 0 -3 -5 3 276.03 9.29 0 -3 -5 3 268.95 9.84 0 -2 -5 3 370.87 9.15 0 -2 -5 3 382.55 10.57 0 -1 -5 3 671.95 9.78 0 -1 -5 3 684.33 9.97 0 0 -5 3 1553.47 14.00 0 0 -5 3 1481.57 12.33 0 1 -5 3 539.88 10.84 0 1 -5 3 518.35 9.37 0 2 -5 3 223.80 9.94 0 2 -5 3 242.94 9.01 0 3 -5 3 13.51 8.89 0 3 -5 3 11.46 9.75 0 -6 -4 3 40.90 9.74 0 6 4 -3 53.74 7.10 0 -5 -4 3 34.43 8.74 0 5 4 -3 44.36 6.26 0 -4 -4 3 831.40 11.24 0 -4 -4 3 841.67 22.97 0 -3 -4 3 1496.51 12.98 0 -3 -4 3 1533.60 19.34 0 -2 -4 3 2196.02 18.82 0 -2 -4 3 2140.90 14.59 0 -1 -4 3 1316.91 14.43 0 -1 -4 3 1277.25 11.87 0 0 -4 3 41.06 8.79 0 0 -4 3 37.10 7.68 0 1 -4 3 88.69 6.48 0 1 -4 3 93.98 5.72 0 2 -4 3 15.18 8.83 0 2 -4 3 16.02 5.10 0 3 -4 3 60.39 9.64 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5 423.94 9.97 0 1 4 5 407.96 16.08 0 -1 -4 -5 423.63 10.31 0 2 4 5 30.53 8.32 0 2 4 5 27.75 8.78 0 -2 -4 -5 25.89 7.47 0 -2 -4 -5 34.01 8.40 0 -3 -4 -5 261.70 9.35 0 3 4 5 254.20 9.94 0 3 4 5 263.86 9.13 0 -4 -4 -5 38.85 7.75 0 4 4 5 25.97 8.32 0 4 4 5 25.33 5.98 0 -5 -4 -5 223.23 9.25 0 5 4 5 239.53 9.30 0 5 4 5 209.17 9.39 0 6 4 5 11.85 6.21 0 -6 -4 -5 12.45 6.50 0 6 4 5 10.36 9.37 0 4 -5 -5 167.41 10.95 0 -4 5 5 182.23 10.35 0 4 -5 -5 175.45 10.46 0 -3 5 5 48.15 9.23 0 3 -5 -5 44.39 9.20 0 3 -5 -5 51.81 9.12 0 -3 5 5 45.70 10.83 0 -2 5 5 7.73 10.79 0 -2 5 5 13.79 8.08 0 2 -5 -5 7.16 11.84 0 2 -5 -5 9.80 8.56 0 -1 5 5 2.19 8.14 0 1 -5 -5 13.59 8.24 0 0 5 5 19.53 8.42 0 0 -5 -5 11.33 8.78 0 1 5 5 130.32 12.52 0 1 5 5 117.98 8.91 0 -1 -5 -5 136.40 6.97 0 -1 -5 -5 124.31 11.80 0 -2 -5 -5 230.92 9.73 0 2 5 5 225.78 12.45 0 2 5 5 239.50 9.08 0 -2 -5 -5 226.48 9.21 0 -3 -5 -5 120.62 8.74 0 3 5 5 109.14 9.19 0 3 5 5 111.92 8.42 0 -3 -5 -5 124.48 8.26 0 -4 -5 -5 535.01 10.50 0 4 5 5 539.47 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-7 10.75 7.54 0 3 2 7 13.30 8.43 0 4 2 7 91.77 8.60 0 -4 -2 -7 86.13 6.05 0 4 2 7 71.13 9.33 0 -5 -2 -7 115.76 9.54 0 5 2 7 106.32 10.18 0 5 2 7 102.04 9.49 0 -4 3 7 8.19 11.59 0 4 -3 -7 8.65 14.58 0 -3 3 7 2.04 10.61 0 3 -3 -7 5.75 10.25 0 -3 3 7 -0.53 8.70 0 -2 3 7 447.72 12.84 0 -2 3 7 458.13 14.73 0 2 -3 -7 459.50 13.48 0 -1 3 7 167.71 11.29 0 -1 3 7 163.50 8.82 0 -1 3 7 169.52 10.98 0 1 -3 -7 170.22 9.81 0 0 3 7 12.07 7.63 0 0 3 7 4.07 9.44 0 1 3 7 16.74 7.23 0 1 3 7 6.34 7.90 0 2 3 7 436.21 10.32 0 -2 -3 -7 434.66 10.01 0 2 3 7 450.29 9.88 0 3 3 7 4.43 6.19 0 3 3 7 2.50 8.24 0 -3 -3 -7 8.91 7.50 0 -4 -3 -7 10.89 7.93 0 4 3 7 12.46 6.03 0 4 3 7 12.25 8.85 0 -5 -3 -7 129.20 9.80 0 5 3 7 117.91 9.66 0 5 3 7 130.99 7.69 0 -4 4 7 106.22 12.39 0 4 -4 -7 117.43 13.01 0 -3 4 7 191.57 12.53 0 -3 4 7 173.08 14.33 0 3 -4 -7 182.93 10.87 0 -2 4 7 211.29 9.97 0 -2 4 7 202.43 16.02 0 2 -4 -7 210.73 10.21 0 -2 4 7 205.35 15.32 0 -1 4 7 247.12 9.18 0 1 -4 -7 253.11 10.09 0 0 4 7 20.40 11.06 0 0 4 7 22.16 11.03 0 0 4 7 20.52 8.16 0 0 -4 -7 15.25 8.90 0 1 4 7 40.12 10.25 0 1 4 7 44.98 7.84 0 -1 -4 -7 44.97 8.64 0 -2 -4 -7 286.82 9.72 0 2 4 7 298.29 9.41 0 2 4 7 294.34 10.28 0 -3 -4 -7 171.25 8.35 0 3 4 7 180.45 8.99 0 3 4 7 170.19 9.87 0 -4 -4 -7 785.51 11.51 0 4 4 7 809.41 11.80 0 4 4 7 828.97 12.19 0 -5 -4 -7 754.45 11.81 0 5 4 7 739.66 12.33 0 5 4 7 697.16 11.60 0 -3 5 7 182.96 11.86 0 3 -5 -7 161.54 10.36 0 -3 5 7 172.93 17.98 0 -2 5 7 28.05 8.48 0 2 -5 -7 28.27 9.05 0 -1 5 7 112.17 8.30 0 1 -5 -7 91.08 8.91 0 0 5 7 478.52 10.23 0 0 -5 -7 498.38 11.06 0 1 5 7 163.40 13.98 0 1 5 7 156.16 8.45 0 -1 -5 -7 152.12 6.73 0 2 5 7 2344.91 15.54 0 2 5 7 2301.31 21.03 0 -2 -5 -7 2231.54 19.98 0 -2 -5 -7 2241.06 15.75 0 -3 -5 -7 670.02 11.54 0 3 5 7 717.99 10.85 0 3 5 7 687.55 12.66 0 4 5 7 464.73 11.79 0 4 5 7 436.93 8.43 0 -4 -5 -7 454.64 10.25 0 5 5 7 211.46 9.79 0 5 5 7 190.02 9.87 0 -5 -5 -7 191.47 9.34 0 -3 6 7 26.98 9.05 0 3 -6 -7 17.88 9.55 0 -2 6 7 7.77 8.59 0 2 -6 -7 -1.25 9.10 0 -1 6 7 107.87 6.45 0 1 -6 -7 120.25 9.34 0 0 6 7 571.76 10.43 0 0 -6 -7 588.89 9.59 0 1 6 7 417.01 9.44 0 -1 -6 -7 422.51 9.99 0 2 6 7 577.96 15.51 0 -2 -6 -7 541.46 13.72 0 2 6 7 569.91 10.32 0 -2 -6 -7 551.27 8.66 0 3 6 7 47.30 10.99 0 3 6 7 51.62 8.54 0 -3 -6 -7 31.25 6.09 0 -3 -6 -7 35.64 9.62 0 4 6 7 67.94 9.70 0 4 6 7 54.33 6.34 0 -4 -6 -7 60.68 8.60 0 5 6 7 53.35 9.55 0 5 6 7 64.82 9.32 0 -5 -6 -7 48.21 9.22 0 -2 7 7 61.24 9.20 0 2 -7 -7 62.48 10.09 0 -1 7 7 193.23 7.36 0 1 -7 -7 174.17 10.07 0 0 7 7 83.86 8.35 0 0 -7 -7 90.69 8.96 0 1 7 7 15.86 7.74 0 -1 -7 -7 -2.38 5.74 0 2 7 7 59.92 12.11 0 -2 -7 -7 51.07 11.23 0 2 7 7 49.61 8.53 0 -2 -7 -7 56.61 8.63 0 3 7 7 19.41 10.88 0 3 7 7 5.02 8.33 0 -3 -7 -7 9.10 7.97 0 -3 -7 -7 11.28 8.51 0 4 7 7 77.65 9.56 0 4 7 7 62.45 9.06 0 -4 -7 -7 71.06 8.73 0 -4 -7 -7 59.66 8.90 0 5 7 7 -6.48 9.81 0 5 7 7 15.47 9.41 0 -5 -7 -7 11.97 9.09 0 -2 8 7 169.00 10.29 0 2 -8 -7 139.31 11.06 0 -1 8 7 59.00 9.18 0 1 -8 -7 55.13 9.64 0 0 8 7 22.88 8.47 0 0 -8 -7 11.93 8.63 0 1 8 7 -3.44 8.11 0 -1 -8 -7 10.61 8.80 0 2 8 7 223.68 7.31 0 -2 -8 -7 236.50 9.46 0 -2 -8 -7 217.89 15.13 0 3 8 7 216.83 12.23 0 3 8 7 239.33 9.21 0 -3 -8 -7 204.30 10.12 0 -3 -8 -7 218.69 7.37 0 4 8 7 271.95 11.20 0 -4 -8 -7 248.50 10.56 0 4 8 7 271.78 10.03 0 -4 -8 -7 272.88 7.69 0 5 8 7 370.32 11.54 0 -5 -8 -7 349.61 11.17 0 5 8 7 324.98 9.05 0 -1 9 7 0.41 9.35 0 1 -9 -7 7.80 9.83 0 0 9 7 7.61 9.05 0 0 -9 -7 -0.70 9.84 0 1 9 7 301.34 8.12 0 -1 -9 -7 302.75 10.63 0 2 9 7 245.21 9.58 0 -2 -9 -7 252.37 9.93 0 -2 -9 -7 239.37 18.09 0 -2 -9 -7 240.98 16.58 0 -3 -9 -7 385.43 13.99 0 3 9 7 397.83 8.46 0 -3 -9 -7 403.18 10.51 0 4 9 7 482.21 12.33 0 -4 -9 -7 463.26 12.30 0 4 9 7 466.26 8.85 0 -4 -9 -7 464.95 10.89 0 1 10 7 141.56 9.88 0 -1 -10 -7 138.17 7.44 0 2 10 7 383.15 8.44 0 -2 -10 -7 375.26 23.24 0 -2 -10 -7 361.47 11.24 0 -2 -10 -7 388.54 22.57 0 -3 -10 -7 79.29 12.36 0 3 10 7 81.70 7.03 0 -3 -10 -7 96.26 9.72 0 -2 -2 8 291.10 10.07 0 -2 -2 8 285.00 14.24 0 -2 -2 8 278.67 12.06 0 -2 -2 8 288.10 10.62 0 -1 -2 8 402.68 13.82 0 -1 -2 8 414.02 11.70 0 -1 -2 8 401.53 10.44 0 -1 -2 8 411.76 10.45 0 0 -2 8 365.31 11.41 0 0 -2 8 418.57 10.67 0 0 -2 8 363.99 11.35 0 1 -2 8 160.33 10.98 0 1 -2 8 166.82 9.07 0 -3 -1 8 288.31 10.59 0 -2 -1 8 198.77 9.50 0 -2 -1 8 222.90 9.29 0 -2 -1 8 194.46 12.99 0 -2 -1 8 191.26 12.54 0 -1 -1 8 31.52 8.34 0 -1 -1 8 18.24 9.37 0 -1 -1 8 20.59 8.86 0 -1 -1 8 24.89 8.29 0 0 -1 8 63.27 9.66 0 0 -1 8 59.14 8.69 0 0 -1 8 56.20 9.35 0 1 -1 8 148.66 9.89 0 1 -1 8 134.69 8.71 0 2 -1 8 -10.32 8.92 0 2 -1 8 -7.41 9.36 0 -3 0 8 19.66 8.85 0 -2 0 8 7.41 10.78 0 -2 0 8 14.77 8.43 0 -2 0 8 7.15 8.39 0 -2 0 8 15.11 10.52 0 -1 0 8 280.01 9.54 0 -1 0 8 274.19 9.77 0 -1 0 8 275.74 10.36 0 0 0 8 56.40 7.64 0 0 0 8 56.03 8.84 0 1 0 8 1.46 8.52 0 1 0 8 1.06 7.75 0 2 0 8 19.11 5.99 0 2 0 8 15.29 9.17 0 3 0 8 54.58 8.96 0 3 0 8 43.17 9.98 0 -3 0 -8 59.07 8.82 0 -4 1 8 7.53 9.54 0 -3 1 8 -6.71 11.19 0 -2 1 8 11.88 8.15 0 -2 1 8 0.61 10.27 0 -2 1 8 5.59 7.95 0 -1 1 8 56.30 8.05 0 -1 1 8 60.03 8.49 0 -1 1 8 56.24 8.15 0 0 1 8 9.39 7.75 0 0 1 8 6.67 8.22 0 1 1 8 535.58 11.02 0 1 1 8 551.45 10.73 0 2 1 8 581.67 10.59 0 2 1 8 559.38 10.99 0 -3 -1 -8 403.03 9.92 0 3 1 8 389.91 10.30 0 3 1 8 378.15 11.42 0 -4 2 8 8.90 11.80 0 -3 2 8 9.30 9.71 0 -2 2 8 403.23 10.80 0 -2 2 8 372.44 13.15 0 -2 2 8 380.75 10.48 0 -1 2 8 1200.63 14.37 0 -1 2 8 1227.10 14.70 0 -1 2 8 1185.70 14.29 0 0 2 8 1018.57 13.23 0 0 2 8 1048.38 13.29 0 1 2 8 751.24 11.68 0 1 2 8 739.12 9.85 0 2 2 8 77.61 8.58 0 2 2 8 62.10 6.50 0 -2 -2 -8 69.42 7.68 0 -3 -2 -8 171.39 8.63 0 3 2 8 168.60 9.43 0 3 2 8 166.00 9.65 0 4 2 8 27.60 9.19 0 -4 -2 -8 35.42 8.97 0 4 2 8 37.96 9.75 0 -3 3 8 192.19 14.78 0 -3 3 8 191.25 10.95 0 -2 3 8 473.37 11.90 0 -2 3 8 467.12 13.83 0 -2 3 8 457.57 13.38 0 -1 3 8 446.66 13.34 0 -1 3 8 418.08 13.09 0 -1 3 8 443.41 10.49 0 0 3 8 146.51 9.31 0 0 3 8 135.92 8.96 0 1 3 8 81.30 8.44 0 1 3 8 73.91 8.40 0 2 3 8 28.37 8.20 0 -2 -3 -8 32.45 7.93 0 2 3 8 33.73 8.09 0 3 3 8 26.13 8.24 0 -3 -3 -8 18.84 7.97 0 3 3 8 20.89 8.53 0 4 3 8 -0.28 6.34 0 4 3 8 13.90 8.76 0 -4 -3 -8 15.92 8.05 0 -3 4 8 161.29 12.54 0 -3 4 8 149.14 14.94 0 3 -4 -8 149.14 12.76 0 -2 4 8 40.42 13.16 0 -2 4 8 37.81 8.63 0 -2 4 8 40.10 13.61 0 2 -4 -8 41.78 8.91 0 -1 4 8 88.13 8.62 0 -1 4 8 97.48 14.42 0 -1 4 8 89.59 14.13 0 1 -4 -8 97.98 9.43 0 0 4 8 46.08 10.47 0 0 4 8 50.15 10.62 0 0 4 8 28.82 7.93 0 1 4 8 332.33 12.22 0 1 4 8 310.66 9.50 0 2 4 8 34.42 8.05 0 2 4 8 31.69 8.13 0 -2 -4 -8 24.53 9.36 0 -3 -4 -8 44.52 8.30 0 3 4 8 40.28 8.22 0 3 4 8 35.27 6.10 0 -4 -4 -8 115.87 8.82 0 4 4 8 99.27 9.57 0 4 4 8 119.57 9.42 0 -3 5 8 -11.35 11.50 0 3 -5 -8 -0.74 9.43 0 -2 5 8 18.95 8.38 0 2 -5 -8 12.73 9.15 0 -1 5 8 43.88 8.77 0 1 -5 -8 52.53 9.11 0 0 5 8 37.00 8.20 0 0 -5 -8 30.01 6.59 0 1 5 8 161.35 9.04 0 1 5 8 156.13 14.15 0 -1 -5 -8 143.29 7.02 0 -2 -5 -8 354.47 11.40 0 2 5 8 357.44 9.58 0 2 5 8 361.44 11.45 0 3 5 8 356.56 7.86 0 3 5 8 360.98 11.26 0 -3 -5 -8 328.00 10.11 0 -4 -5 -8 228.58 7.73 0 4 5 8 235.19 9.99 0 4 5 8 240.47 10.95 0 -5 -5 -8 131.03 9.72 0 5 5 8 121.73 7.69 0 5 5 8 113.72 10.06 0 -2 6 8 4.94 8.70 0 2 -6 -8 4.40 9.35 0 -1 6 8 563.64 11.19 0 1 -6 -8 550.49 12.03 0 0 6 8 543.04 10.40 0 0 -6 -8 526.23 11.25 0 1 6 8 866.73 9.84 0 -1 -6 -8 822.16 10.33 0 2 6 8 642.14 16.01 0 2 6 8 649.90 10.78 0 -2 -6 -8 643.88 11.01 0 -2 -6 -8 628.57 14.08 0 -3 -6 -8 81.30 8.34 0 3 6 8 102.19 9.91 0 3 6 8 85.27 8.88 0 -4 -6 -8 96.03 8.82 0 4 6 8 96.29 10.01 0 4 6 8 91.53 9.25 0 -5 -6 -8 60.57 9.49 0 5 6 8 73.65 10.19 0 5 6 8 58.32 9.70 0 -2 7 8 167.64 7.97 0 2 -7 -8 185.56 10.90 0 -1 7 8 461.32 10.90 0 1 -7 -8 474.81 11.45 0 0 7 8 388.16 8.22 0 0 -7 -8 390.95 10.82 0 1 7 8 155.21 6.78 0 -1 -7 -8 158.62 8.91 0 2 7 8 6.85 11.86 0 -2 -7 -8 0.30 10.99 0 2 7 8 2.31 8.27 0 -2 -7 -8 6.48 6.14 0 -3 -7 -8 4.45 7.97 0 3 7 8 -1.11 9.22 0 3 7 8 7.92 8.58 0 -3 -7 -8 -7.46 6.21 0 4 7 8 5.88 11.82 0 4 7 8 11.36 6.28 0 -4 -7 -8 3.67 8.49 0 -1 8 8 2.08 9.24 0 1 -8 -8 0.39 9.47 0 0 8 8 53.11 9.11 0 0 -8 -8 56.20 9.33 0 1 8 8 15.66 8.59 0 -1 -8 -8 13.57 8.87 0 2 8 8 13.50 8.74 0 -2 -8 -8 23.21 9.22 0 -3 -8 -8 15.29 8.50 0 3 8 8 21.01 11.16 0 3 8 8 17.53 6.47 0 -3 -8 -8 28.65 9.21 0 4 8 8 13.61 9.42 0 4 8 8 23.65 9.25 0 -4 -8 -8 9.87 8.87 0 -4 -8 -8 -5.60 9.43 0 0 9 8 8.61 9.28 0 0 -9 -8 -4.40 9.24 0 1 9 8 9.99 6.45 0 -1 -9 -8 11.56 9.53 0 2 9 8 77.06 8.71 0 -2 -9 -8 65.06 9.18 0 3 9 8 268.77 8.02 0 -3 -9 -8 275.50 8.20 0 -3 -9 -8 258.72 13.88 0 -1 -1 9 122.25 9.56 0 -1 -1 9 111.83 10.38 0 -1 -1 9 87.89 9.35 0 -1 -1 9 114.50 10.00 0 -2 0 9 6.81 11.32 0 -2 0 9 9.79 8.89 0 -2 0 9 8.74 8.86 0 -2 0 9 6.49 13.06 0 -1 0 9 30.42 8.74 0 -1 0 9 37.28 8.52 0 -1 0 9 26.01 9.23 0 0 0 9 2.27 8.67 0 0 0 9 5.95 9.02 0 1 0 9 36.65 9.80 0 1 0 9 25.83 8.87 0 -2 1 9 67.09 9.08 0 -2 1 9 70.82 11.14 0 -2 1 9 71.42 9.06 0 -1 1 9 8.79 8.19 0 -1 1 9 3.29 8.52 0 -1 1 9 5.23 8.61 0 0 1 9 82.74 8.80 0 0 1 9 88.57 9.14 0 1 1 9 59.59 8.82 0 1 1 9 50.50 8.98 0 2 1 9 -6.35 6.06 0 2 1 9 -4.42 9.34 0 -3 2 9 10.07 9.66 0 -3 2 9 3.58 11.54 0 -2 2 9 104.29 9.73 0 -2 2 9 101.05 11.17 0 -2 2 9 106.29 11.52 0 -1 2 9 23.83 8.21 0 -1 2 9 30.07 10.12 0 -1 2 9 22.86 10.56 0 0 2 9 68.72 8.90 0 0 2 9 67.15 8.65 0 1 2 9 277.50 10.12 0 1 2 9 288.13 9.76 0 2 2 9 2.81 8.39 0 2 2 9 21.96 8.78 0 3 2 9 14.96 8.63 0 -3 -2 -9 -7.96 8.34 0 3 2 9 3.08 6.48 0 -3 3 9 132.86 12.65 0 -3 3 9 142.89 17.77 0 -3 3 9 144.18 12.97 0 -2 3 9 645.05 15.26 0 -2 3 9 628.55 15.88 0 -2 3 9 631.70 15.60 0 -1 3 9 355.92 12.85 0 -1 3 9 368.34 11.36 0 -1 3 9 347.29 10.41 0 0 3 9 60.75 8.51 0 0 3 9 58.78 8.43 0 0 3 9 44.98 10.26 0 1 3 9 41.95 8.35 0 1 3 9 48.24 8.76 0 2 3 9 106.45 9.21 0 2 3 9 104.34 9.07 0 -3 -3 -9 210.86 7.30 0 3 3 9 210.44 9.98 0 3 3 9 197.13 10.47 0 -2 4 9 126.45 10.11 0 -2 4 9 128.94 16.17 0 -2 4 9 134.20 15.49 0 -1 4 9 73.65 10.50 0 -1 4 9 67.47 13.51 0 -1 4 9 69.25 12.98 0 0 4 9 49.65 10.85 0 0 4 9 41.40 10.87 0 0 4 9 57.18 8.78 0 1 4 9 61.34 10.73 0 1 4 9 82.41 8.82 0 2 4 9 131.92 9.64 0 2 4 9 133.67 9.29 0 -3 -4 -9 142.11 9.12 0 3 4 9 158.72 10.04 0 3 4 9 157.00 9.84 0 -4 -4 -9 68.69 9.00 0 4 4 9 45.22 10.13 0 4 4 9 68.97 9.56 0 -2 5 9 103.37 9.84 0 2 -5 -9 90.18 10.04 0 -1 5 9 13.95 8.82 0 1 -5 -9 8.52 9.46 0 0 5 9 4.86 6.02 0 0 -5 -9 4.90 9.29 0 1 5 9 81.35 8.36 0 1 5 9 57.32 11.60 0 2 5 9 256.30 9.62 0 2 5 9 281.97 11.15 0 3 5 9 -6.69 6.26 0 -3 -5 -9 -5.30 10.03 0 3 5 9 3.12 9.19 0 4 5 9 8.19 6.72 0 4 5 9 18.47 9.60 0 -4 -5 -9 26.12 8.97 0 -2 6 9 5.55 9.07 0 2 -6 -9 6.37 9.87 0 -1 6 9 63.49 9.33 0 1 -6 -9 67.51 9.89 0 0 6 9 208.66 9.71 0 0 -6 -9 193.42 10.67 0 1 6 9 1.95 8.31 0 -1 -6 -9 -1.67 8.85 0 2 6 9 67.49 12.55 0 2 6 9 61.21 8.90 0 -3 -6 -9 6.41 8.22 0 3 6 9 -6.90 9.54 0 3 6 9 1.88 6.15 0 4 6 9 -0.89 9.89 0 4 6 9 17.72 9.27 0 -4 -6 -9 12.07 8.77 0 -1 7 9 179.43 10.02 0 1 -7 -9 170.59 10.91 0 0 7 9 151.26 9.44 0 0 -7 -9 140.04 10.09 0 1 7 9 54.30 6.74 0 -1 -7 -9 67.25 9.94 0 2 7 9 2.48 14.32 0 2 7 9 -2.44 6.38 0 -2 -7 -9 -1.44 9.51 0 -3 -7 -9 130.74 11.27 0 3 7 9 135.07 12.99 0 3 7 9 128.89 7.27 0 4 7 9 160.08 11.12 0 -4 -7 -9 153.62 10.07 0 4 7 9 148.36 7.52 0 0 8 9 26.62 9.59 0 0 -8 -9 23.88 9.14 0 1 8 9 38.12 6.90 0 -1 -8 -9 46.28 9.93 0 2 8 9 25.15 8.77 0 -2 -8 -9 16.59 9.81 0 -3 -8 -9 277.77 13.41 0 3 8 9 299.14 14.62 0 3 8 9 285.66 10.41 0 -3 -8 -9 273.99 8.53 0 2 9 9 29.26 6.38 0 -2 -9 -9 49.76 9.47 0 -1 2 10 174.81 9.88 0 -1 2 10 149.39 11.69 0 -1 2 10 152.70 10.22 0 0 2 10 8.73 8.95 0 0 2 10 5.52 10.63 0 0 2 10 4.77 8.34 0 1 2 10 5.07 8.88 0 1 2 10 -0.03 6.55 0 -1 3 10 10.33 11.18 0 -1 3 10 6.65 8.85 0 -1 3 10 12.95 8.99 0 0 3 10 7.08 10.65 0 0 3 10 5.92 8.71 0 0 3 10 -6.54 8.67 0 1 3 10 5.53 8.59 0 1 3 10 12.47 9.05 0 2 3 10 24.87 9.27 0 2 3 10 10.00 9.52 0 -1 4 10 6.15 11.43 0 -1 4 10 5.11 8.97 0 -1 4 10 4.78 13.37 0 0 4 10 -0.51 10.43 0 0 4 10 2.69 10.86 0 0 4 10 12.02 8.76 0 1 4 10 139.35 9.94 0 1 4 10 131.85 9.96 0 2 4 10 472.98 12.15 0 2 4 10 361.69 8.94 0 -1 5 10 163.27 9.97 0 0 5 10 379.52 24.80 0 0 5 10 370.07 10.59 0 0 5 10 358.76 24.19 0 1 5 10 154.28 9.94 0 1 5 10 145.65 12.99 0 2 5 10 406.43 10.67 0 2 5 10 424.29 14.41 0 -1 6 10 149.51 10.19 0 1 -6 -10 137.00 10.85 0 0 6 10 174.80 10.00 0 0 -6 -10 140.23 10.38 0 1 6 10 50.73 9.40 0 2 6 10 4.45 8.84 0 2 6 10 5.64 12.49 0 0 7 10 8.38 9.41 0 0 -7 -10 18.46 10.10 0 1 7 10 6.01 9.16 0 -1 -7 -10 12.50 9.89 0 2 7 10 36.92 17.29 0 2 7 10 33.08 9.33 0 ; _shelx_hkl_checksum 95171 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 Co1 Co 0.5000 0.5000 0.0000 0.02492(11) Uani 1 2 d S . P . . N1 N 0.1361(3) 0.6403(2) 0.0042(2) 0.0289(3) Uani 1 1 d . . . . . C1 C -0.0739(3) 0.6772(2) 0.0303(2) 0.0241(4) Uani 1 1 d . . . . . S1 S -0.37111(8) 0.72904(6) 0.07002(6) 0.02814(13) Uani 1 1 d . . . . . S11 S 0.46713(10) 0.27189(7) 0.30697(6) 0.03381(14) Uani 1 1 d . . . . . C11 C 0.6708(4) 0.2383(3) 0.4602(2) 0.0279(4) Uani 1 1 d . . . . . N11 N 0.7213(4) 0.0988(2) 0.6153(2) 0.0458(5) Uani 1 1 d . . . . . H11 H 0.6587 0.0063 0.6530 0.055 Uiso 1 1 d R U . . . N12 N 0.7989(4) 0.3473(3) 0.4451(2) 0.0445(5) Uani 1 1 d . . . . . H12 H 0.7717 0.4499 0.3470 0.053 Uiso 1 1 d R U . . . C12 C 0.9096(4) 0.1009(3) 0.7176(3) 0.0339(4) Uani 1 1 d . . . . . H12A H 1.0683 0.0014 0.7333 0.041 Uiso 1 1 calc R U . . . H12B H 0.8512 0.0897 0.8327 0.041 Uiso 1 1 calc R U . . . C13 C 0.9385(4) 0.2894(3) 0.6045(3) 0.0363(5) Uani 1 1 d . . . . . H13A H 0.8660 0.3744 0.6576 0.044 Uiso 1 1 calc R U . . . H13B H 1.1160 0.2806 0.5843 0.044 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 Co1 0.01902(18) 0.02656(19) 0.0300(2) -0.01247(15) 0.00226(13) -0.00847(13) N1 0.0254(8) 0.0278(8) 0.0352(9) -0.0143(7) 0.0016(7) -0.0100(6) C1 0.0274(10) 0.0213(8) 0.0239(9) -0.0091(7) -0.0009(7) -0.0087(7) S1 0.0222(2) 0.0302(2) 0.0340(3) -0.0162(2) 0.00352(18) -0.00825(18) S11 0.0376(3) 0.0370(3) 0.0283(3) -0.0086(2) -0.0005(2) -0.0214(2) C11 0.0286(9) 0.0290(9) 0.0275(9) -0.0132(8) 0.0063(7) -0.0110(7) N11 0.0671(13) 0.0356(10) 0.0326(10) -0.0023(8) -0.0101(9) -0.0288(9) N12 0.0585(12) 0.0425(10) 0.0312(9) -0.0022(8) -0.0100(9) -0.0315(9) C12 0.0375(10) 0.0307(10) 0.0290(10) -0.0103(8) -0.0015(8) -0.0087(8) C13 0.0417(11) 0.0389(11) 0.0293(10) -0.0117(9) -0.0021(9) -0.0178(9) 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' Co Co 0.3494 0.9721 '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 N1 Co1 N1 180.0 2_665 . N1 Co1 S11 87.33(5) 2_665 2_665 N1 Co1 S11 92.66(5) . 2_665 N1 Co1 S11 92.67(5) 2_665 . N1 Co1 S11 87.34(5) . . S11 Co1 S11 180.0 2_665 . N1 Co1 S1 91.04(4) 2_665 1_655 N1 Co1 S1 88.96(4) . 1_655 S11 Co1 S1 81.161(16) 2_665 1_655 S11 Co1 S1 98.839(17) . 1_655 N1 Co1 S1 88.96(4) 2_665 2_565 N1 Co1 S1 91.04(4) . 2_565 S11 Co1 S1 98.839(16) 2_665 2_565 S11 Co1 S1 81.161(16) . 2_565 S1 Co1 S1 180.0 1_655 2_565 C1 N1 Co1 163.17(15) . . N1 C1 S1 179.22(17) . . C1 S1 Co1 100.32(6) . 1_455 C11 S11 Co1 116.13(7) . . N11 C11 N12 109.18(17) . . N11 C11 S11 124.57(15) . . N12 C11 S11 126.24(16) . . C11 N11 C12 112.90(17) . . C11 N12 C13 112.84(18) . . N11 C12 C13 101.77(15) . . N12 C13 C12 102.16(16) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 N1 2.0316(16) 2_665 Co1 N1 2.0316(16) . Co1 S11 2.5311(5) 2_665 Co1 S11 2.5312(5) . Co1 S1 2.6191(5) 1_655 Co1 S1 2.6192(5) 2_565 N1 C1 1.157(2) . C1 S1 1.6431(18) . S1 Co1 2.6191(5) 1_455 S11 C11 1.701(2) . C11 N11 1.315(3) . C11 N12 1.319(3) . N11 C12 1.457(3) . N12 C13 1.450(3) . C12 C13 1.529(3) . 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 C12 H12A S11 0.99 3.02 3.991(2) 166.9 2_756 C12 H12B S1 0.99 2.92 3.644(2) 130.5 2_566 C13 H13B S11 0.99 2.98 3.771(2) 137.8 1_655 N12 H12 S1 0.89 2.47 3.3509(19) 170.5 1_655 N11 H11 S11 0.89 2.58 3.4539(18) 165.0 2_656