#------------------------------------------------------------------------------ #$Date: 2025-02-12 19:36:35 +0200 (Wed, 12 Feb 2025) $ #$Revision: 297705 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350832.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_4350832 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 'C14 H14 Co N4 S2' _chemical_formula_weight 361.34 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 102.278(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.1314(8) _cell_length_b 5.6539(3) _cell_length_c 12.7102(9) _cell_measurement_reflns_used 10667 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 27.139 _cell_measurement_theta_min 1.872 _cell_volume 781.63(9) _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, 2015)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 170(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.987 _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 0.0851 _diffrn_reflns_av_unetI/netI 0.0374 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 10667 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.139 _diffrn_reflns_theta_min 1.872 _exptl_absorpt_coefficient_mu 1.362 _exptl_absorpt_correction_T_max 0.5514 _exptl_absorpt_correction_T_min 0.3960 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'X-Red and X-Shape (STOE, 2008)' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.535 _exptl_crystal_description block _exptl_crystal_F_000 370 _exptl_crystal_size_max 0.4270 _exptl_crystal_size_mid 0.3720 _exptl_crystal_size_min 0.3004 _refine_diff_density_max 0.420 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.058 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 1703 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.079 _refine_ls_R_factor_all 0.0341 _refine_ls_R_factor_gt 0.0316 _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^)+(0.0544P)^2^+0.0524P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0903 _refine_ls_wR_factor_ref 0.0921 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1561 _reflns_number_total 1703 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file Aniline_aj1104f.cif _cod_data_source_block aj1104f _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4350832 _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 ; aj1104f.res created by SHELXL-2014/7 TITL [Co(NCS)2(Anilin)2]n at 170K in P2(1)/c CELL 0.71073 11.13140 5.65390 12.71020 90.0000 102.2780 90.0000 ZERR 2.00 0.0008 0.0003 0.0009 0.0000 0.006 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N S CO UNIT 28 28 8 4 2 L.S. 10 HTAB EQIV $1 x, -y+1/2, z-1/2 HTAB N11 S1_$1 ACTA TEMP -103 WGHT 0.054400 0.052400 FVAR 1.06870 CO1 5 0.500000 0.500000 0.500000 10.50000 0.04621 0.02585 = 0.03121 0.00129 0.01379 -0.00174 N1 3 0.433012 0.203509 0.561469 11.00000 0.04826 0.03067 = 0.03473 0.00015 0.01575 -0.00057 C1 1 0.419249 0.014164 0.591250 11.00000 0.04452 0.03257 = 0.02866 -0.00238 0.01483 0.00061 S1 4 0.400140 -0.256408 0.633343 11.00000 0.06349 0.02729 = 0.03748 0.00105 0.02506 -0.00240 N11 3 0.336822 0.560738 0.379198 11.00000 0.04950 0.03381 = 0.03499 0.00151 0.01309 -0.00267 AFIX 23 H11A 2 0.302411 0.698159 0.395638 11.00000 -1.50000 H11B 2 0.359706 0.583543 0.315345 11.00000 -1.50000 AFIX 0 C11 1 0.243274 0.381641 0.363279 11.00000 0.04500 0.03333 = 0.03407 0.00414 0.01001 0.00086 C12 1 0.243804 0.205634 0.287681 11.00000 0.04730 0.04073 = 0.03966 -0.00136 0.01238 0.00145 AFIX 43 H12 2 0.303719 0.206313 0.244456 11.00000 -1.20000 AFIX 0 C13 1 0.155930 0.028405 0.275766 11.00000 0.05004 0.04013 = 0.04940 -0.00278 0.00574 0.00083 AFIX 43 H13 2 0.155075 -0.092070 0.223510 11.00000 -1.20000 AFIX 0 C14 1 0.068628 0.025753 0.340073 11.00000 0.04841 0.04359 = 0.06117 0.00706 0.00903 -0.00484 AFIX 43 H14 2 0.009096 -0.097009 0.331990 11.00000 -1.20000 AFIX 0 C15 1 0.068971 0.201647 0.415340 11.00000 0.04919 0.05420 = 0.05411 0.00884 0.02025 -0.00029 AFIX 43 H15 2 0.009263 0.200716 0.458769 11.00000 -1.20000 AFIX 0 C16 1 0.156358 0.379639 0.427615 11.00000 0.05230 0.04350 = 0.04092 0.00260 0.01718 0.00235 AFIX 43 H16 2 0.157027 0.500157 0.479818 11.00000 -1.20000 AFIX 0 HKLF 4 REM [Co(NCS)2(Anilin)2]n at 170K in P2(1)/c REM R1 = 0.0316 for 1561 Fo > 4sig(Fo) and 0.0341 for all 1703 data REM 97 parameters refined using 0 restraints END WGHT 0.0544 0.0524 REM Instructions for potential hydrogen bonds HTAB N11 S1_$1 REM Highest difference peak 0.420, deepest hole -0.427, 1-sigma level 0.058 Q1 1 0.4582 -0.4020 0.5820 11.00000 0.05 0.42 Q2 1 0.5167 0.5765 0.4050 11.00000 0.05 0.32 Q3 1 0.4079 0.4977 0.5407 11.00000 0.05 0.31 Q4 1 0.5026 0.2588 0.5021 11.00000 0.05 0.28 Q5 1 0.4748 0.2885 0.5348 11.00000 0.05 0.28 Q6 1 0.4726 -0.1875 0.5799 11.00000 0.05 0.26 Q7 1 0.3756 0.6691 0.2244 11.00000 0.05 0.23 Q8 1 0.2030 0.3756 0.3904 11.00000 0.05 0.22 Q9 1 0.1270 0.0055 0.3249 11.00000 0.05 0.22 Q10 1 0.2885 0.4880 0.3608 11.00000 0.05 0.22 Q11 1 0.4412 0.4985 0.4341 11.00000 0.05 0.21 Q12 1 0.4027 -0.2217 0.7339 11.00000 0.05 0.20 Q13 1 0.3108 -0.2177 0.6799 11.00000 0.05 0.20 Q14 1 0.2333 0.3201 0.3241 11.00000 0.05 0.19 Q15 1 0.4135 0.4777 0.3404 11.00000 0.05 0.17 Q16 1 0.3934 -0.4937 0.6295 11.00000 0.05 0.16 Q17 1 0.3683 -0.3048 0.7179 11.00000 0.05 0.16 Q18 1 0.3949 0.5619 0.4443 11.00000 0.05 0.14 Q19 1 0.4075 0.5020 0.2746 11.00000 0.05 0.14 Q20 1 0.4402 -0.0118 0.5822 11.00000 0.05 0.13 ; _shelx_res_checksum 42572 _shelx_hkl_file ; 1 0 0 9999.99 55.35 0 -1 0 0 8954.97 41.17 0 1 0 0 9381.30 42.21 0 -2 0 0 3007.13 17.20 0 -2 0 0 3162.87 22.18 0 2 0 0 3302.63 23.06 0 2 0 0 3019.50 17.35 0 3 0 0 1703.35 14.35 0 3 0 0 1580.69 10.91 0 -3 0 0 1640.75 13.42 0 -3 0 0 1579.71 10.45 0 4 0 0 64.04 4.74 0 4 0 0 52.79 4.12 0 -4 0 0 60.16 4.29 0 -4 0 0 55.99 3.53 0 5 0 0 47.99 3.75 0 5 0 0 54.82 4.23 0 -5 0 0 53.64 3.78 0 -5 0 0 50.97 3.87 0 6 0 0 106.22 4.31 0 6 0 0 94.87 3.37 0 -6 0 0 111.84 4.00 0 -6 0 0 105.84 3.83 0 -7 0 0 163.54 4.37 0 7 0 0 114.58 3.46 0 7 0 0 148.09 4.80 0 -7 0 0 126.05 4.03 0 -8 0 0 217.59 5.03 0 -8 0 0 190.27 4.42 0 8 0 0 253.63 5.22 0 8 0 0 187.47 3.92 0 -9 0 0 656.50 6.85 0 9 0 0 796.42 6.09 0 9 0 0 879.90 8.97 0 -9 0 0 1015.24 8.15 0 -10 0 0 33.61 3.12 0 10 0 0 42.88 4.18 0 10 0 0 44.73 3.10 0 -10 0 0 45.81 3.88 0 11 0 0 484.59 8.29 0 11 0 0 583.43 5.83 0 -11 0 0 687.40 8.02 0 -11 0 0 393.34 6.14 0 12 0 0 522.59 6.47 0 12 0 0 627.63 9.03 0 -12 0 0 658.88 9.13 0 -12 0 0 457.35 6.10 0 13 0 0 -0.51 4.81 0 13 0 0 2.88 3.15 0 -13 0 0 6.34 4.60 0 -13 0 0 2.73 3.81 0 0 -1 0 1.11 7.21 0 0 1 0 0.73 4.29 0 0 -1 0 0.75 5.25 0 1 -1 0 628.78 12.18 0 -1 1 0 654.24 8.20 0 -1 -1 0 615.14 11.42 0 -1 1 0 576.32 11.46 0 1 -1 0 658.53 8.32 0 -1 -1 0 684.94 11.27 0 1 1 0 617.01 11.79 0 -2 -1 0 5857.03 22.38 0 2 1 0 5960.33 23.29 0 2 -1 0 5432.47 23.39 0 2 -1 0 5648.10 19.23 0 -2 1 0 5696.21 19.26 0 -2 1 0 5546.35 23.36 0 -3 1 0 1070.94 8.09 0 -3 1 0 1057.68 9.07 0 3 -1 0 991.94 8.70 0 -3 -1 0 1074.44 8.46 0 3 -1 0 1059.91 8.12 0 3 1 0 1086.66 9.23 0 -4 -1 0 21.20 6.24 0 4 1 0 20.89 7.78 0 -4 1 0 19.80 2.97 0 4 -1 0 21.28 3.00 0 -4 1 0 20.23 3.51 0 -4 -1 0 21.24 3.05 0 4 1 0 20.82 3.19 0 4 -1 0 26.72 3.58 0 -5 -1 0 1358.74 14.82 0 5 1 0 1324.12 15.93 0 -5 1 0 1323.59 8.19 0 5 -1 0 1237.93 8.22 0 -5 1 0 1330.63 8.46 0 5 -1 0 1296.75 8.94 0 -5 -1 0 1275.91 8.04 0 5 1 0 1133.72 8.56 0 6 -1 0 252.49 4.64 0 -6 1 0 271.65 4.99 0 6 1 0 215.68 4.35 0 6 -1 0 221.75 4.52 0 -6 -1 0 264.00 4.31 0 -6 -1 0 288.46 7.42 0 -6 1 0 280.28 4.53 0 6 1 0 274.43 7.91 0 -7 1 0 153.76 4.40 0 -7 -1 0 171.36 5.82 0 -7 1 0 138.11 4.22 0 7 -1 0 122.38 3.68 0 -7 -1 0 106.47 3.72 0 7 1 0 164.96 6.57 0 7 1 0 117.24 3.61 0 7 -1 0 168.68 4.34 0 8 1 0 130.19 3.66 0 -8 1 0 189.06 4.14 0 8 -1 0 189.62 4.42 0 -8 -1 0 120.65 3.86 0 8 -1 0 157.83 4.22 0 -8 1 0 149.34 4.70 0 -8 -1 0 206.08 5.59 0 8 1 0 189.63 6.52 0 -9 -1 0 127.84 5.17 0 9 -1 0 104.93 3.27 0 -9 1 0 99.42 3.51 0 9 1 0 103.27 3.23 0 9 -1 0 97.12 3.75 0 -9 -1 0 65.89 3.34 0 9 1 0 107.62 6.05 0 -9 1 0 94.17 3.82 0 -10 -1 0 0.04 4.32 0 -10 1 0 1.13 3.55 0 10 -1 0 -0.64 2.89 0 -10 -1 0 2.01 3.30 0 10 1 0 1.49 2.66 0 10 -1 0 4.59 3.55 0 -10 1 0 0.98 3.43 0 10 1 0 0.46 4.73 0 -11 -1 0 208.77 4.31 0 11 1 0 296.00 7.89 0 -11 1 0 171.39 4.68 0 11 1 0 245.42 4.41 0 -11 -1 0 358.99 7.67 0 -11 1 0 260.25 5.37 0 11 -1 0 248.60 4.99 0 11 -1 0 250.16 5.60 0 12 1 0 3.42 5.23 0 -12 1 0 8.87 3.18 0 -12 -1 0 0.80 2.98 0 -12 1 0 9.59 3.08 0 12 -1 0 7.73 3.86 0 12 -1 0 11.38 3.74 0 -13 -1 0 18.61 3.11 0 13 -1 0 15.93 3.35 0 -13 1 0 15.44 3.39 0 -13 1 0 21.61 4.22 0 13 -1 0 22.06 4.27 0 13 1 0 19.38 6.04 0 13 1 0 22.23 5.82 0 0 -2 0 206.97 4.94 0 0 -2 0 180.90 7.14 0 0 2 0 194.08 4.74 0 -1 -2 0 4.12 4.04 0 1 -2 0 3.85 2.85 0 -1 2 0 4.29 4.81 0 1 2 0 5.46 3.52 0 -1 -2 0 5.42 3.95 0 -1 2 0 4.89 2.82 0 1 -2 0 3.78 4.46 0 -2 2 0 700.62 6.46 0 -2 -2 0 693.82 8.21 0 2 -2 0 712.20 6.21 0 -2 -2 0 699.08 9.14 0 2 -2 0 673.94 9.25 0 2 2 0 681.09 8.88 0 -2 2 0 670.35 8.88 0 -3 2 0 2656.09 13.73 0 -3 -2 0 1586.07 16.29 0 3 -2 0 2527.02 11.06 0 -3 -2 0 2699.97 20.93 0 -3 -2 0 2590.24 12.74 0 -3 2 0 2669.60 10.56 0 3 -2 0 2503.06 14.15 0 4 -2 0 1122.51 8.70 0 -4 2 0 1193.27 7.26 0 -4 -2 0 1142.74 8.36 0 4 -2 0 1181.01 7.15 0 -4 2 0 1202.67 8.72 0 5 -2 0 3244.81 12.28 0 -5 2 0 3510.96 11.85 0 -5 2 0 3560.85 13.38 0 -5 -2 0 3270.43 12.75 0 5 -2 0 3347.42 13.01 0 5 2 0 2912.17 14.59 0 6 -2 0 3290.76 13.98 0 -6 -2 0 3219.95 13.50 0 6 -2 0 4102.92 12.90 0 -6 2 0 4230.95 13.97 0 6 2 0 3386.48 13.16 0 -6 2 0 3743.51 13.51 0 7 -2 0 710.87 6.35 0 -7 2 0 679.61 6.74 0 -7 2 0 802.46 6.51 0 7 2 0 677.34 6.09 0 -7 -2 0 585.17 6.73 0 7 -2 0 741.56 6.47 0 -8 2 0 91.22 3.54 0 8 2 0 106.65 3.44 0 8 -2 0 114.54 3.48 0 -8 2 0 107.82 3.74 0 -8 -2 0 79.14 3.38 0 8 -2 0 88.68 3.34 0 -9 2 0 80.74 3.77 0 -9 2 0 72.22 3.89 0 9 -2 0 89.35 3.40 0 -9 -2 0 55.56 3.39 0 9 -2 0 83.13 3.77 0 -10 2 0 0.00 3.50 0 10 -2 0 5.98 2.80 0 -10 2 0 1.00 3.34 0 -10 -2 0 2.58 2.91 0 10 -2 0 7.16 2.72 0 -11 2 0 22.71 3.29 0 11 -2 0 28.89 4.05 0 -11 -2 0 24.50 3.70 0 -11 2 0 28.49 3.07 0 11 -2 0 28.48 3.21 0 -12 -2 0 71.97 3.67 0 12 -2 0 71.89 4.51 0 -12 2 0 70.23 3.86 0 -12 2 0 52.08 3.73 0 12 -2 0 57.84 4.38 0 -13 2 0 54.76 4.48 0 -13 2 0 43.50 4.35 0 -13 -2 0 49.94 3.65 0 13 -2 0 29.05 3.70 0 13 -2 0 54.82 3.80 0 0 3 0 1.69 2.48 0 0 -3 0 0.29 3.16 0 0 -3 0 1.33 4.18 0 -1 -3 0 316.18 4.96 0 -1 3 0 304.67 4.30 0 1 3 0 302.38 4.75 0 -1 -3 0 303.66 7.41 0 1 -3 0 309.38 4.45 0 1 -3 0 269.12 8.31 0 -1 -3 0 307.46 6.70 0 2 -3 0 66.04 3.06 0 -2 3 0 52.79 4.77 0 2 3 0 53.38 3.33 0 -2 -3 0 67.78 3.55 0 -2 3 0 62.40 3.46 0 -2 -3 0 62.05 4.32 0 2 -3 0 58.57 5.40 0 3 -3 0 519.68 7.75 0 -3 3 0 501.88 7.09 0 -3 3 0 497.98 5.25 0 -3 -3 0 475.69 6.39 0 3 -3 0 486.00 5.30 0 -3 -3 0 571.16 7.82 0 4 -3 0 702.61 8.13 0 -4 -3 0 761.79 11.61 0 -4 -3 0 481.81 8.72 0 -4 -3 0 671.47 6.85 0 -4 3 0 631.78 6.64 0 4 -3 0 714.08 5.45 0 -4 3 0 631.62 5.98 0 5 -3 0 8.96 2.63 0 -5 3 0 11.15 2.62 0 5 -3 0 9.36 3.41 0 -5 3 0 12.59 3.68 0 -5 -3 0 8.70 3.31 0 6 -3 0 120.54 4.41 0 -6 3 0 116.50 3.54 0 -6 3 0 165.98 4.33 0 6 -3 0 148.10 3.88 0 -6 -3 0 115.58 4.14 0 -7 3 0 309.27 4.87 0 -7 3 0 426.26 5.82 0 7 -3 0 350.00 5.52 0 7 -3 0 392.02 4.52 0 -7 -3 0 373.24 5.18 0 8 -3 0 508.43 5.65 0 -8 3 0 524.06 6.37 0 -8 3 0 426.22 6.03 0 -8 -3 0 541.27 5.46 0 8 -3 0 491.45 5.89 0 -9 -3 0 12.46 2.89 0 9 -3 0 23.48 3.56 0 -9 3 0 25.97 3.59 0 -9 3 0 22.83 3.06 0 9 -3 0 24.69 3.04 0 -10 -3 0 7.32 3.59 0 -10 3 0 11.16 3.08 0 10 -3 0 13.71 2.98 0 10 -3 0 14.75 3.84 0 -10 3 0 5.20 3.69 0 -11 3 0 19.82 3.28 0 11 -3 0 26.24 4.01 0 11 -3 0 13.83 3.99 0 -11 3 0 21.81 3.26 0 -11 -3 0 13.04 3.13 0 12 -3 0 36.63 4.71 0 12 -3 0 44.41 3.73 0 -12 -3 0 39.62 3.71 0 -12 3 0 45.54 3.94 0 -12 3 0 50.10 4.52 0 0 4 0 4698.92 13.32 0 0 -4 0 4625.81 14.07 0 0 -4 0 4844.78 30.09 0 -1 -4 0 2469.04 15.28 0 1 -4 0 2929.87 10.85 0 -1 -4 0 2696.76 12.72 0 -1 4 0 2864.10 10.49 0 1 4 0 2972.73 11.23 0 -1 -4 0 2914.29 18.58 0 2 -4 0 2243.88 23.00 0 2 -4 0 2034.95 10.30 0 2 4 0 2398.55 10.66 0 -2 4 0 2322.19 9.32 0 -2 -4 0 2357.89 14.13 0 -2 -4 0 2403.59 11.89 0 -2 -4 0 2367.25 14.04 0 -3 4 0 231.14 3.78 0 3 -4 0 208.51 3.87 0 -3 -4 0 228.82 5.60 0 -3 -4 0 214.69 4.96 0 -3 4 0 202.76 6.04 0 3 -4 0 216.33 7.54 0 4 -4 0 4.44 4.25 0 -4 -4 0 4.99 3.95 0 -4 -4 0 6.24 4.18 0 -4 4 0 5.93 2.46 0 -4 4 0 5.17 3.69 0 4 -4 0 7.18 3.16 0 -4 -4 0 0.65 3.25 0 -5 4 0 3.35 2.56 0 -5 -4 0 0.24 3.30 0 -5 4 0 5.08 3.48 0 5 -4 0 -0.02 2.60 0 -5 -4 0 2.09 4.83 0 -5 -4 0 0.24 5.34 0 5 -4 0 1.04 3.87 0 -6 4 0 8.44 3.33 0 6 -4 0 13.94 2.69 0 -6 4 0 20.07 3.72 0 -6 -4 0 15.43 2.71 0 6 -4 0 14.18 4.18 0 7 -4 0 79.77 4.23 0 -7 4 0 94.56 4.05 0 -7 -4 0 83.19 3.46 0 -7 4 0 62.08 3.44 0 7 -4 0 76.37 3.34 0 -8 4 0 68.43 3.45 0 -8 4 0 99.27 4.09 0 8 -4 0 79.96 3.44 0 -8 -4 0 49.42 3.62 0 8 -4 0 75.35 4.15 0 -9 4 0 560.12 6.53 0 -9 4 0 320.31 5.25 0 9 -4 0 375.20 6.43 0 9 -4 0 392.73 5.50 0 -9 -4 0 248.14 5.11 0 -10 -4 0 223.59 4.62 0 10 -4 0 274.57 6.28 0 -10 4 0 298.76 5.01 0 -10 4 0 327.00 6.19 0 10 -4 0 260.69 5.70 0 -11 4 0 165.62 5.31 0 -11 4 0 107.90 4.64 0 11 -4 0 131.46 4.50 0 11 -4 0 101.21 5.30 0 -11 -4 0 149.28 4.73 0 0 -5 0 4.45 3.39 0 0 5 0 5.24 3.08 0 -1 -5 0 190.50 4.69 0 -1 -5 0 193.15 7.12 0 1 -5 0 223.26 4.27 0 -1 5 0 235.77 4.04 0 1 5 0 220.63 3.95 0 -1 -5 0 242.54 8.95 0 -2 5 0 598.83 5.40 0 -2 -5 0 632.17 9.14 0 2 5 0 594.54 6.26 0 -2 -5 0 616.90 8.41 0 2 -5 0 576.55 5.98 0 -2 -5 0 514.21 7.04 0 -3 -5 0 153.45 5.14 0 -3 5 0 124.51 3.65 0 -3 -5 0 170.38 5.62 0 3 -5 0 138.16 3.71 0 -3 -5 0 126.85 5.01 0 -3 -5 0 154.80 4.51 0 -4 -5 0 55.00 3.81 0 4 -5 0 55.42 3.14 0 -4 -5 0 61.22 4.13 0 -4 5 0 53.54 3.71 0 -4 -5 0 52.01 4.84 0 -4 -5 0 50.06 3.85 0 -4 5 0 57.80 6.51 0 5 -5 0 22.07 5.73 0 -5 5 0 20.20 2.96 0 -5 5 0 26.12 4.71 0 -5 -5 0 19.40 4.68 0 -5 -5 0 18.80 3.70 0 5 -5 0 25.64 3.01 0 -5 -5 0 16.08 5.30 0 -6 -5 0 60.08 4.15 0 6 -5 0 62.37 5.65 0 -6 5 0 59.11 3.89 0 6 -5 0 63.56 3.40 0 -6 5 0 85.22 4.89 0 -6 -5 0 58.03 8.84 0 -7 5 0 66.75 3.44 0 -7 -5 0 56.47 4.20 0 7 -5 0 94.80 3.44 0 7 -5 0 84.42 5.87 0 -7 5 0 107.14 4.69 0 -8 -5 0 12.22 3.90 0 8 -5 0 15.67 4.36 0 8 -5 0 14.07 3.10 0 -8 5 0 18.20 3.15 0 -8 5 0 23.23 4.32 0 -9 5 0 2.85 4.44 0 -9 -5 0 3.89 3.90 0 9 -5 0 9.40 4.02 0 -9 5 0 4.44 3.33 0 -10 5 0 -2.69 3.59 0 -10 5 0 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58.08 4.85 0 -8 1 3 69.69 3.39 0 8 1 -3 57.41 4.97 0 8 1 -3 46.73 3.50 0 8 -1 -3 47.75 3.42 0 -8 -1 3 58.15 2.93 0 -8 1 3 54.80 3.46 0 8 -1 -3 55.81 3.34 0 7 -1 -3 837.01 6.86 0 7 -1 -3 811.95 6.26 0 -7 1 3 925.73 6.84 0 7 1 -3 849.83 10.22 0 -7 -1 3 876.05 6.24 0 -7 1 3 910.42 5.84 0 7 1 -3 716.78 6.18 0 7 1 -3 843.04 10.14 0 -6 1 3 1268.45 7.74 0 6 -1 -3 1193.95 7.48 0 6 1 -3 1209.50 11.23 0 -6 1 3 1225.87 6.85 0 -6 -1 3 1247.72 7.22 0 6 1 -3 1032.73 11.18 0 6 1 -3 1085.34 7.15 0 6 -1 -3 1139.75 6.89 0 5 1 -3 443.69 5.03 0 5 1 -3 449.56 8.61 0 5 1 -3 466.76 7.47 0 5 -1 -3 456.94 5.04 0 -5 -1 3 471.68 5.25 0 5 -1 -3 434.99 4.88 0 -5 1 3 468.13 4.73 0 4 1 -3 3384.89 12.57 0 4 -1 -3 3345.91 11.75 0 -4 -1 3 3007.83 17.04 0 4 1 -3 3409.87 19.99 0 -4 1 3 3394.83 11.59 0 -4 -1 3 3478.43 12.35 0 4 -1 -3 3432.10 12.42 0 -3 -1 3 4346.72 14.83 0 3 -1 -3 4267.27 13.71 0 3 1 -3 4369.52 22.22 0 3 1 -3 4245.95 14.82 0 3 -1 -3 4447.50 14.54 0 -3 -1 3 4342.79 20.97 0 3 -1 -3 4113.71 14.16 0 -3 1 3 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3.47 3.09 0 10 -4 -3 3.65 3.72 0 -10 4 3 2.05 3.59 0 -9 4 3 62.72 3.96 0 9 -4 -3 91.46 3.46 0 -9 4 3 86.41 4.01 0 -9 -4 3 54.25 3.53 0 9 -4 -3 83.50 4.00 0 8 -4 -3 3.24 3.43 0 -8 4 3 5.82 2.75 0 -8 4 3 9.07 2.84 0 8 -4 -3 9.48 2.87 0 -8 -4 3 1.38 2.68 0 7 -4 -3 35.10 2.92 0 7 -4 -3 36.79 3.65 0 -7 4 3 38.45 3.29 0 -7 -4 3 28.86 3.52 0 -7 4 3 24.21 2.84 0 6 -4 -3 3.17 3.37 0 6 -4 -3 2.03 3.17 0 -6 4 3 4.20 3.13 0 -6 4 3 4.48 2.58 0 -6 -4 3 3.04 3.04 0 -5 4 3 58.74 3.46 0 5 4 -3 76.02 5.17 0 5 -4 -3 75.67 3.62 0 -5 -4 3 67.74 3.65 0 5 -4 -3 72.38 2.91 0 -5 4 3 84.95 3.81 0 -5 -4 3 47.51 5.39 0 -4 4 3 22.76 3.39 0 4 -4 -3 23.11 3.09 0 4 4 -3 19.35 3.90 0 -4 -4 3 16.16 4.25 0 -4 -4 3 22.68 3.74 0 -4 4 3 18.43 3.15 0 4 -4 -3 22.02 3.12 0 3 4 -3 3.05 3.08 0 -3 4 3 1.35 3.25 0 3 -4 -3 2.25 3.33 0 -3 4 3 0.82 3.08 0 -3 -4 3 1.61 3.92 0 3 -4 -3 1.58 2.62 0 -3 -4 3 4.88 4.20 0 -2 4 3 14.44 2.94 0 -2 -4 3 10.33 5.15 0 2 4 -3 13.97 3.31 0 2 -4 -3 15.00 2.62 0 -2 -4 3 9.00 3.79 0 2 -4 -3 15.58 3.30 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3 778.13 7.51 0 -5 -5 3 742.23 8.27 0 -5 5 3 591.20 5.85 0 5 5 -3 766.41 8.59 0 -5 -5 3 437.49 9.10 0 -4 -5 3 1005.99 10.54 0 4 -5 -3 977.43 6.84 0 4 -5 -3 1109.44 8.70 0 4 5 -3 1007.35 9.03 0 -4 5 3 923.23 6.88 0 -4 5 3 1204.26 8.96 0 -4 -5 3 686.15 9.46 0 -3 -5 3 404.92 9.76 0 -3 -5 3 450.42 11.18 0 3 -5 -3 387.18 4.59 0 3 -5 -3 512.55 6.51 0 3 5 -3 414.51 5.89 0 -3 5 3 480.92 6.51 0 -3 5 3 404.10 4.72 0 -3 -5 3 208.50 6.84 0 -2 -5 3 234.90 5.89 0 2 -5 -3 428.61 6.35 0 2 -5 -3 374.23 5.09 0 2 5 -3 373.56 5.46 0 1 -5 -3 186.55 4.24 0 1 -5 -3 238.65 5.34 0 1 5 -3 166.34 3.87 0 1 -5 -3 176.63 3.60 0 -1 -5 3 120.46 4.88 0 0 -5 3 400.75 6.49 0 0 -5 -3 606.50 6.11 0 0 5 -3 617.48 5.76 0 0 -5 -3 712.67 7.09 0 0 -5 -3 546.17 5.15 0 -1 5 -3 158.04 3.68 0 1 -5 3 127.74 3.76 0 -1 -5 -3 166.09 4.03 0 -1 -5 -3 162.15 4.09 0 -1 -5 -3 148.33 4.19 0 2 -5 3 15.37 3.01 0 -2 -5 -3 21.16 3.61 0 -2 -5 -3 14.81 4.30 0 -2 -5 -3 24.95 3.44 0 -2 5 -3 13.04 3.05 0 -2 -5 -3 18.53 3.47 0 3 -5 3 207.31 4.26 0 -3 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0 -3 -6 -3 1.87 3.64 0 -3 -6 -3 4.01 3.63 0 3 -6 3 3.50 3.10 0 -3 -6 -3 2.07 4.36 0 -3 -6 -3 4.47 4.56 0 -3 6 -3 0.28 3.79 0 4 -6 3 6.06 3.13 0 -4 -6 -3 5.53 3.96 0 -4 6 -3 0.27 3.94 0 -4 -6 -3 4.47 3.74 0 -4 -6 -3 5.54 3.78 0 -4 -6 -3 2.18 3.94 0 5 -6 3 7.31 3.38 0 -5 -6 -3 8.69 4.59 0 -5 -6 -3 7.60 4.03 0 -5 6 -3 5.78 3.34 0 -5 -6 -3 8.40 5.09 0 -5 -6 -3 10.39 3.93 0 -6 -6 -3 54.76 4.32 0 6 -6 3 41.68 4.43 0 -6 -6 -3 56.02 6.91 0 -6 -6 -3 40.55 4.33 0 -6 6 -3 42.10 4.53 0 -6 -6 -3 56.32 6.37 0 -2 -7 3 99.00 5.04 0 2 -7 -3 86.31 3.89 0 2 7 -3 131.70 4.93 0 2 -7 -3 105.46 4.98 0 1 7 -3 158.29 5.15 0 1 -7 -3 163.17 5.33 0 1 -7 -3 143.26 4.88 0 -1 -7 3 129.56 5.20 0 0 -7 3 172.37 5.51 0 0 -7 -3 138.63 4.05 0 0 -7 -3 198.52 5.64 0 0 -7 -3 239.02 9.95 0 0 7 -3 217.06 5.50 0 0 -7 -3 198.84 10.61 0 -1 -7 -3 127.08 5.23 0 -1 -7 -3 104.79 4.96 0 -1 7 -3 152.70 5.05 0 1 -7 3 108.38 4.42 0 -1 -7 -3 136.80 7.67 0 -1 -7 -3 185.42 7.88 0 -14 0 4 46.99 3.94 0 14 0 -4 53.23 3.82 0 14 0 -4 72.24 5.33 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0 -1 0 4 484.11 6.38 0 1 0 -4 478.44 6.95 0 -1 0 4 460.60 5.54 0 1 0 -4 429.72 5.05 0 0 0 4 2007.76 11.60 0 0 0 -4 1945.51 11.54 0 0 0 4 1924.49 10.02 0 0 0 -4 1891.64 9.77 0 -1 0 -4 208.89 4.55 0 -1 0 -4 208.89 4.77 0 1 0 4 207.87 4.86 0 -2 0 -4 1861.85 9.47 0 -2 0 -4 1749.33 10.45 0 2 0 4 1740.24 10.56 0 -3 0 -4 5801.43 17.82 0 3 0 4 5494.00 17.77 0 -4 0 -4 5704.84 17.45 0 -4 0 -4 5207.03 16.74 0 4 0 4 5219.11 16.82 0 -5 0 -4 5333.76 18.06 0 5 0 4 5006.08 16.34 0 -5 0 -4 3852.36 15.52 0 -6 0 -4 2823.73 14.00 0 6 0 4 2884.57 12.35 0 -6 0 -4 2021.07 11.47 0 -7 0 -4 68.43 3.47 0 -7 0 -4 90.86 4.04 0 7 0 4 109.15 4.06 0 -8 0 -4 317.26 6.37 0 -8 0 -4 277.66 4.88 0 8 0 4 454.49 6.15 0 -9 0 -4 53.70 3.34 0 -9 0 -4 80.55 3.88 0 9 0 4 84.54 4.15 0 -10 0 -4 3.22 3.66 0 10 0 4 3.37 3.88 0 -10 0 -4 -2.20 3.50 0 -11 0 -4 17.66 3.12 0 -11 0 -4 17.15 4.03 0 11 0 4 15.10 4.20 0 -12 0 -4 3.28 3.24 0 -12 0 -4 0.75 4.63 0 12 0 4 1.86 4.31 0 14 -1 -4 -0.71 4.37 0 -14 -1 4 0.09 3.24 0 -14 1 4 1.38 3.36 0 14 1 -4 0.26 6.95 0 14 -1 -4 4.10 3.24 0 14 -1 -4 0.18 4.23 0 14 1 -4 6.51 3.25 0 14 1 -4 2.12 7.16 0 13 1 -4 62.56 7.08 0 -13 1 4 89.34 3.83 0 -13 -1 4 59.77 3.64 0 13 -1 -4 82.10 3.74 0 13 1 -4 61.76 4.30 0 13 -1 -4 84.57 4.69 0 13 -1 -4 87.20 4.80 0 13 1 -4 88.06 6.87 0 12 1 -4 61.72 6.46 0 12 -1 -4 64.00 4.19 0 12 -1 -4 68.13 3.25 0 -12 -1 4 36.78 3.39 0 -12 1 4 40.31 3.99 0 12 1 -4 55.26 3.95 0 12 1 -4 82.93 6.31 0 12 -1 -4 71.99 4.25 0 -11 1 4 78.79 4.08 0 11 1 -4 120.44 6.07 0 11 -1 -4 120.64 4.15 0 -11 -1 4 89.56 3.50 0 11 1 -4 137.83 6.31 0 11 1 -4 103.39 3.94 0 11 -1 -4 96.85 3.45 0 11 -1 -4 119.44 3.28 0 10 1 -4 17.94 4.75 0 10 -1 -4 10.63 2.67 0 10 1 -4 12.59 4.51 0 -10 -1 4 4.96 2.67 0 10 -1 -4 14.50 3.26 0 10 -1 -4 10.30 2.72 0 10 1 -4 13.70 2.75 0 -10 1 4 10.53 3.37 0 9 1 -4 229.12 3.75 0 -9 -1 4 205.52 3.92 0 -9 1 4 254.23 4.01 0 9 -1 -4 239.27 4.55 0 9 -1 -4 229.47 4.14 0 9 -1 -4 243.40 4.51 0 9 1 -4 263.77 6.20 0 9 1 -4 247.03 6.60 0 8 -1 -4 224.90 3.74 0 8 1 -4 204.06 3.83 0 8 -1 -4 247.08 3.98 0 8 1 -4 257.52 6.00 0 -8 -1 4 243.44 4.27 0 8 -1 -4 248.77 4.30 0 -8 1 4 271.31 4.21 0 8 1 -4 245.02 6.00 0 7 1 -4 654.10 5.81 0 7 -1 -4 753.95 5.79 0 7 1 -4 827.55 8.34 0 7 -1 -4 752.79 6.16 0 -7 1 4 839.61 5.72 0 -7 -1 4 794.04 6.07 0 7 1 -4 777.88 8.89 0 7 -1 -4 713.50 6.37 0 6 1 -4 1086.43 6.98 0 6 -1 -4 1106.46 7.01 0 6 -1 -4 1111.61 6.38 0 -6 1 4 1179.73 6.33 0 6 1 -4 1205.77 9.98 0 -6 -1 4 1203.80 6.85 0 6 -1 -4 1185.57 7.43 0 6 1 -4 1082.76 10.09 0 5 1 -4 620.98 5.57 0 5 -1 -4 641.79 5.21 0 -5 -1 4 602.87 6.92 0 5 -1 -4 625.88 5.71 0 5 -1 -4 676.69 6.06 0 5 1 -4 628.14 7.90 0 -5 1 4 680.24 5.26 0 -5 -1 4 661.06 5.35 0 -4 1 4 702.18 5.73 0 -4 -1 4 697.23 6.00 0 4 1 -4 683.52 6.08 0 4 -1 -4 660.22 6.25 0 4 -1 -4 677.03 5.47 0 4 -1 -4 720.22 5.92 0 4 1 -4 696.87 8.42 0 -4 -1 4 693.25 8.00 0 -3 -1 4 980.50 6.87 0 3 1 -4 1018.10 7.38 0 3 -1 -4 975.98 7.00 0 -3 -1 4 1046.99 9.43 0 3 -1 -4 1011.55 6.76 0 3 1 -4 1023.17 9.18 0 -3 1 4 1020.22 6.67 0 2 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4.32 0 -5 -1 -4 22.12 3.59 0 -5 1 -4 23.68 3.71 0 -5 -1 -4 14.33 3.31 0 5 1 4 23.63 4.22 0 -5 1 -4 18.93 3.59 0 5 -1 4 24.06 3.72 0 -6 -1 -4 41.37 4.09 0 6 -1 4 43.00 3.94 0 6 1 4 46.77 4.10 0 -6 1 -4 31.77 3.30 0 -6 -1 -4 25.70 3.08 0 -6 1 -4 29.12 3.12 0 -7 1 -4 25.80 2.97 0 -7 -1 -4 35.84 3.86 0 -7 1 -4 25.17 3.77 0 7 1 4 29.33 3.96 0 7 -1 4 28.22 3.19 0 -7 -1 -4 25.55 2.86 0 -8 -1 -4 168.49 5.58 0 -8 1 -4 138.05 4.61 0 -8 1 -4 137.68 4.35 0 -8 -1 -4 117.74 4.19 0 8 1 4 192.11 4.85 0 8 -1 4 142.77 4.66 0 -9 1 -4 3.75 2.81 0 9 1 4 1.30 4.51 0 -9 -1 -4 0.43 3.73 0 9 -1 4 0.90 3.00 0 -9 1 -4 3.02 3.52 0 -9 -1 -4 -0.87 3.41 0 -10 1 -4 3.96 3.57 0 -10 -1 -4 2.81 4.29 0 10 -1 4 4.57 3.78 0 10 1 4 4.98 4.49 0 -10 -1 -4 2.13 2.95 0 -10 1 -4 3.89 2.96 0 11 1 4 1.93 4.10 0 -11 1 -4 2.88 3.84 0 11 -1 4 5.92 4.02 0 -11 1 -4 0.50 3.76 0 -11 -1 -4 5.09 4.53 0 -11 -1 -4 1.87 2.98 0 -12 1 -4 1.94 3.92 0 -12 1 -4 4.76 4.03 0 -12 -1 -4 1.25 4.62 0 12 1 4 1.11 4.94 0 -12 -1 -4 0.97 3.04 0 12 -1 4 2.82 4.19 0 13 -2 -4 4.45 3.31 0 -13 -2 4 1.04 3.15 0 -13 2 4 1.28 3.23 0 13 -2 -4 3.63 3.90 0 13 2 -4 4.96 4.06 0 13 -2 -4 6.63 3.26 0 12 -2 -4 7.22 3.70 0 -12 -2 4 3.11 3.01 0 -12 2 4 5.77 3.70 0 12 2 -4 2.97 3.18 0 12 -2 -4 2.88 3.72 0 12 -2 -4 4.60 3.02 0 11 -2 -4 334.60 4.49 0 -11 2 4 211.27 4.71 0 11 -2 -4 318.35 4.19 0 -11 -2 4 295.44 4.59 0 11 2 -4 276.04 4.50 0 -10 2 4 469.53 5.26 0 -10 -2 4 306.51 5.53 0 10 2 -4 430.18 5.33 0 10 -2 -4 426.10 4.85 0 10 -2 -4 505.30 5.38 0 -9 2 4 2181.66 9.13 0 9 -2 -4 1972.16 8.73 0 -9 -2 4 1398.74 9.74 0 9 2 -4 1697.71 8.98 0 9 -2 -4 1978.14 8.68 0 8 -2 -4 1128.19 7.01 0 8 -2 -4 1113.93 7.22 0 -8 -2 4 1246.81 6.79 0 8 2 -4 965.10 7.28 0 -8 2 4 1308.77 6.90 0 7 -2 -4 191.05 3.58 0 7 -2 -4 201.50 3.84 0 -7 -2 4 216.07 3.64 0 7 2 -4 204.92 7.83 0 -7 2 4 221.09 3.63 0 7 2 -4 197.89 9.17 0 7 2 -4 174.70 3.89 0 6 2 -4 503.02 10.46 0 6 -2 -4 545.64 5.03 0 6 -2 -4 511.05 5.03 0 -6 -2 4 538.88 4.90 0 -6 2 4 565.62 5.08 0 6 2 -4 490.42 5.69 0 5 2 -4 25.88 2.78 0 5 2 -4 27.72 5.34 0 5 -2 -4 27.72 2.54 0 -5 -2 4 28.37 2.64 0 5 -2 -4 28.77 2.59 0 5 -2 -4 26.15 3.06 0 -5 -2 4 19.40 4.18 0 -5 2 4 31.29 2.50 0 4 2 -4 208.04 6.22 0 4 -2 -4 200.71 3.97 0 4 2 -4 208.61 4.38 0 -4 2 4 203.80 3.44 0 4 -2 -4 198.11 3.44 0 4 -2 -4 212.97 3.52 0 -4 -2 4 206.69 5.57 0 -4 -2 4 210.80 4.12 0 3 -2 -4 321.41 4.11 0 3 -2 -4 283.83 3.89 0 3 2 -4 306.25 5.03 0 -3 2 4 305.15 3.95 0 -3 -2 4 304.64 5.69 0 3 -2 -4 291.19 3.96 0 3 2 -4 328.42 6.14 0 -3 -2 4 252.13 4.17 0 2 -2 -4 3703.42 11.94 0 2 -2 -4 3352.72 11.30 0 2 2 -4 3702.27 15.95 0 -2 -2 4 3281.21 13.86 0 -2 -2 4 3552.45 15.04 0 -2 2 4 3374.64 11.20 0 2 -2 -4 3217.36 11.07 0 2 2 -4 3018.79 14.10 0 1 2 -4 2221.49 11.94 0 1 2 -4 1717.42 11.45 0 1 -2 -4 1993.44 8.93 0 1 -2 -4 1911.78 9.29 0 1 -2 -4 2168.64 9.56 0 -1 -2 4 1960.57 12.05 0 -1 -2 4 2033.39 11.49 0 -1 2 4 2006.53 9.09 0 0 -2 -4 2139.30 9.90 0 0 2 -4 3303.75 13.73 0 0 2 -4 2575.92 14.22 0 0 -2 4 3065.77 16.19 0 0 -2 4 2995.08 12.82 0 0 -2 -4 2969.23 10.83 0 0 2 4 2887.35 11.79 0 0 2 4 2939.70 10.86 0 -1 2 -4 3116.90 15.05 0 -1 2 -4 3468.58 13.65 0 1 2 4 3069.93 12.12 0 1 -2 4 3191.39 13.12 0 -1 -2 -4 3218.12 11.63 0 -1 -2 -4 3022.38 12.15 0 2 -2 4 1337.32 8.34 0 -2 2 -4 1439.36 8.56 0 -2 -2 -4 1273.94 8.51 0 -2 -2 -4 1294.30 8.08 0 2 2 4 1304.29 8.63 0 -2 2 -4 1367.74 9.92 0 -3 -2 -4 2861.90 12.71 0 -3 2 -4 3302.41 13.46 0 -3 2 -4 3336.22 16.57 0 -3 -2 -4 3455.17 13.00 0 3 -2 4 3043.46 12.93 0 3 2 4 3474.54 13.74 0 4 -2 4 11.24 2.79 0 -4 2 -4 14.04 2.69 0 -4 -2 -4 12.69 3.49 0 -4 2 -4 10.47 3.98 0 4 2 4 10.91 4.06 0 5 -2 4 0.85 2.82 0 -5 -2 -4 2.12 2.82 0 -5 -2 -4 0.58 4.02 0 -5 2 -4 3.77 3.33 0 5 2 4 8.40 4.08 0 -5 2 -4 3.79 2.82 0 6 -2 4 38.19 3.39 0 -6 -2 -4 31.25 3.54 0 -6 2 -4 43.07 3.92 0 6 2 4 43.77 4.25 0 -6 -2 -4 44.88 4.37 0 -6 2 -4 34.94 3.56 0 7 -2 4 59.42 3.39 0 -7 -2 -4 61.99 3.69 0 -7 2 -4 58.67 3.50 0 7 2 4 50.46 4.10 0 -7 2 -4 54.84 3.91 0 -7 -2 -4 67.87 4.46 0 -8 2 -4 153.93 4.08 0 -8 -2 -4 200.75 6.05 0 -8 2 -4 174.95 4.57 0 8 2 4 129.63 4.67 0 -8 -2 -4 190.18 3.95 0 8 -2 4 156.42 4.20 0 9 -2 4 255.22 5.36 0 -9 -2 -4 328.24 7.33 0 -9 2 -4 245.31 4.88 0 -9 2 -4 193.50 4.99 0 9 2 4 288.82 6.46 0 -9 -2 -4 284.51 4.47 0 -10 2 -4 321.80 5.49 0 -10 -2 -4 501.23 9.12 0 10 2 4 377.61 7.22 0 -10 2 -4 385.52 5.37 0 -10 -2 -4 306.69 5.07 0 10 -2 4 265.70 6.25 0 -11 -2 -4 67.42 3.59 0 -11 2 -4 65.27 4.57 0 -11 2 -4 79.17 4.47 0 -11 -2 -4 80.75 6.70 0 11 2 4 85.08 6.05 0 11 -2 4 46.80 4.58 0 -12 2 -4 52.71 4.65 0 -12 2 -4 55.68 4.58 0 -12 -2 -4 79.47 7.16 0 -12 -2 -4 60.18 3.55 0 12 -2 4 56.76 4.71 0 12 2 4 65.51 6.68 0 12 -3 -4 85.58 4.39 0 -12 3 4 65.64 4.53 0 -12 -3 4 61.24 3.72 0 12 -3 -4 80.23 3.72 0 12 3 -4 66.01 4.39 0 11 -3 -4 48.61 3.25 0 -11 3 4 37.66 3.27 0 -11 -3 4 24.01 3.78 0 11 3 -4 36.02 3.39 0 11 -3 -4 45.22 3.76 0 10 3 -4 0.97 3.12 0 10 -3 -4 4.52 3.52 0 -10 -3 4 -2.47 2.88 0 -10 3 4 0.43 3.53 0 10 -3 -4 5.00 3.53 0 9 -3 -4 33.06 2.88 0 9 -3 -4 35.58 3.51 0 -9 -3 4 32.26 3.00 0 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178.86 3.95 0 -2 -4 4 152.31 7.22 0 2 4 -4 173.79 4.48 0 2 -4 -4 173.85 4.18 0 2 -4 -4 175.72 4.15 0 -2 -4 4 98.28 4.88 0 1 -4 -4 40.36 3.07 0 1 4 -4 37.86 3.41 0 1 -4 -4 41.20 3.31 0 1 -4 -4 35.15 2.75 0 -1 -4 4 29.87 3.73 0 0 -4 4 21.60 3.62 0 0 -4 -4 29.39 3.07 0 0 -4 -4 31.31 3.32 0 0 4 -4 28.12 3.46 0 0 -4 -4 34.95 3.45 0 -1 4 -4 52.22 4.08 0 -1 -4 -4 76.62 3.44 0 -1 -4 -4 68.03 3.43 0 1 -4 4 54.15 4.12 0 -1 -4 -4 69.11 3.42 0 -2 -4 -4 8.39 3.29 0 -2 -4 -4 5.41 3.11 0 -2 -4 -4 10.50 3.26 0 2 -4 4 4.90 3.57 0 -2 4 -4 9.09 2.87 0 3 -4 4 1084.91 7.74 0 -3 4 -4 1358.46 7.58 0 -3 -4 -4 1387.25 8.45 0 -3 -4 -4 1486.62 8.86 0 -3 -4 -4 1044.54 8.81 0 4 -4 4 1383.15 9.45 0 -4 4 -4 1495.00 9.83 0 -4 4 -4 2097.44 16.27 0 -4 -4 -4 2213.75 11.70 0 -4 -4 -4 1705.73 9.12 0 -4 -4 -4 2032.25 11.16 0 -4 4 -4 2107.48 15.31 0 -4 -4 -4 1483.97 9.36 0 5 -4 4 698.08 6.72 0 -5 -4 -4 982.60 8.78 0 -5 4 -4 508.91 7.06 0 -5 -4 -4 1043.15 9.02 0 -5 4 -4 879.87 10.79 0 -5 -4 -4 871.68 6.84 0 -5 4 -4 1023.58 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139.10 4.86 0 3 -5 4 75.80 3.57 0 -3 -5 -4 84.20 4.00 0 -3 -5 -4 76.93 3.25 0 -3 5 -4 51.86 3.52 0 -3 -5 -4 103.90 4.28 0 -3 -5 -4 53.54 4.10 0 4 -5 4 111.40 4.14 0 -4 5 -4 102.72 4.56 0 -4 -5 -4 191.54 5.24 0 -4 -5 -4 206.34 5.45 0 -4 -5 -4 110.55 4.45 0 -4 -5 -4 165.57 3.76 0 -5 -5 -4 1.16 4.23 0 5 -5 4 3.04 3.18 0 -5 -5 -4 3.43 3.46 0 -5 -5 -4 -0.73 4.23 0 -5 5 -4 2.17 3.69 0 -5 -5 -4 1.94 3.61 0 6 -5 4 10.67 3.75 0 -6 -5 -4 22.77 4.96 0 -6 5 -4 16.97 5.93 0 -6 -5 -4 18.87 5.04 0 -6 -5 -4 15.86 3.71 0 -6 5 -4 14.18 3.72 0 -6 -5 -4 15.56 3.85 0 -6 5 -4 21.64 6.27 0 7 -5 4 13.80 3.81 0 -7 5 -4 12.71 4.99 0 -7 -5 -4 10.80 3.88 0 -7 -5 -4 19.69 6.24 0 -7 5 -4 14.52 3.22 0 -7 -5 -4 19.55 5.71 0 -7 -5 -4 19.12 3.88 0 -7 5 -4 16.15 5.37 0 8 -5 4 14.00 3.92 0 -8 -5 -4 15.94 4.12 0 -8 5 -4 16.59 3.95 0 -8 -5 -4 7.99 3.44 0 -8 5 -4 14.36 4.82 0 7 -6 -4 75.60 3.80 0 -7 6 4 89.47 5.35 0 -7 -6 4 88.57 5.26 0 7 -6 -4 77.42 5.51 0 6 -6 -4 53.74 5.06 0 -6 6 4 46.29 5.16 0 6 -6 -4 37.06 3.56 0 -6 -6 4 38.47 6.24 0 -6 -6 4 33.76 5.23 0 -6 -6 4 41.63 4.67 0 5 -6 -4 0.08 4.55 0 -5 -6 4 2.07 5.94 0 -5 -6 4 1.55 5.46 0 -5 6 4 2.21 3.49 0 5 -6 -4 5.70 3.85 0 -5 -6 4 1.82 4.80 0 5 6 -4 2.21 4.03 0 5 -6 -4 1.36 3.76 0 4 -6 -4 8.54 4.38 0 4 -6 -4 11.19 3.03 0 4 -6 -4 3.67 3.05 0 4 6 -4 7.95 4.26 0 -4 -6 4 7.62 4.89 0 3 -6 -4 2.04 2.98 0 3 6 -4 2.82 3.69 0 3 -6 -4 -1.01 3.40 0 3 -6 -4 2.81 4.17 0 -3 -6 4 4.30 4.07 0 2 -6 -4 122.46 4.91 0 2 -6 -4 105.89 3.78 0 -2 -6 4 58.46 4.71 0 2 6 -4 114.93 4.34 0 2 -6 -4 83.73 4.06 0 1 -6 -4 436.12 5.25 0 1 6 -4 416.66 5.32 0 1 -6 -4 484.74 5.35 0 -1 -6 4 237.40 5.85 0 1 -6 -4 418.85 6.63 0 0 -6 4 555.83 6.97 0 0 -6 -4 865.59 7.24 0 0 6 -4 921.30 7.37 0 0 -6 -4 654.45 7.37 0 0 -6 -4 984.63 8.99 0 1 -6 4 541.13 6.55 0 -1 -6 -4 472.65 8.63 0 -1 -6 -4 1143.35 8.80 0 -1 -6 -4 832.86 7.96 0 -1 -6 -4 1033.14 7.27 0 -1 6 -4 879.55 7.16 0 2 -6 4 154.92 4.48 0 -2 -6 -4 230.85 5.48 0 -2 6 -4 164.31 4.58 0 -2 -6 -4 238.46 5.16 0 -2 -6 -4 192.32 4.95 0 -2 -6 -4 229.93 6.33 0 3 -6 4 121.21 3.95 0 -3 -6 -4 189.80 5.25 0 -3 -6 -4 156.96 5.14 0 -3 6 -4 119.93 4.00 0 -3 -6 -4 187.30 4.79 0 -3 -6 -4 121.78 5.07 0 4 -6 4 27.15 3.51 0 -4 -6 -4 40.71 4.01 0 -4 -6 -4 31.78 4.24 0 -4 6 -4 20.59 3.41 0 -4 -6 -4 33.78 4.18 0 -4 -6 -4 26.24 4.10 0 5 -6 4 10.44 3.31 0 -5 -6 -4 6.14 4.79 0 -5 -6 -4 5.05 3.92 0 -5 -6 -4 5.06 4.68 0 -5 6 -4 1.53 3.34 0 -5 -6 -4 3.70 4.01 0 6 -6 4 23.31 3.67 0 -6 -6 -4 24.67 4.23 0 -6 -6 -4 25.20 5.75 0 -6 6 -4 19.54 4.38 0 -6 -6 -4 30.46 5.45 0 -6 -6 -4 20.86 4.30 0 14 0 -5 1.50 5.00 0 -14 0 5 3.70 3.83 0 14 0 -5 -0.15 4.91 0 14 0 -5 -0.48 3.12 0 13 0 -5 0.32 2.87 0 13 0 -5 0.11 3.92 0 13 0 -5 1.88 3.97 0 -13 0 5 1.98 2.89 0 -12 0 5 1.07 3.31 0 12 0 -5 0.56 3.78 0 12 0 -5 2.12 3.57 0 12 0 -5 -0.87 3.36 0 11 0 -5 3.00 2.67 0 11 0 -5 0.89 3.33 0 11 0 -5 -0.88 3.61 0 -11 0 5 0.25 2.62 0 10 0 -5 1.86 2.47 0 10 0 -5 -1.04 3.68 0 -10 0 5 -0.54 3.07 0 10 0 -5 0.68 3.41 0 9 0 -5 1.77 3.10 0 9 0 -5 2.63 2.37 0 9 0 -5 -0.56 3.43 0 -9 0 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1864.51 6.95 0 6 0 -10 1783.66 6.91 0 -6 0 10 1816.99 8.26 0 6 0 -10 1697.13 8.47 0 -5 0 10 1269.35 6.99 0 -5 0 10 1327.63 6.10 0 5 0 -10 1241.85 5.90 0 5 0 -10 1193.74 7.61 0 -4 0 10 674.22 5.86 0 4 0 -10 629.76 6.01 0 4 0 -10 672.23 4.95 0 -4 0 10 677.30 4.54 0 -3 0 10 6.59 2.24 0 -3 0 10 10.49 3.44 0 3 0 -10 5.16 3.05 0 3 0 -10 5.32 2.33 0 2 0 -10 203.21 3.23 0 -2 0 10 205.29 3.23 0 -2 0 10 193.03 3.89 0 2 0 -10 188.21 4.02 0 -1 0 10 316.64 3.68 0 1 0 -10 307.44 3.66 0 -1 0 10 285.29 4.27 0 1 0 -10 291.14 4.23 0 0 0 -10 121.54 3.14 0 0 0 10 147.75 3.10 0 0 0 10 135.84 3.58 0 0 0 -10 130.56 4.10 0 1 0 10 141.50 3.78 0 -1 0 -10 118.71 3.25 0 -1 0 -10 123.71 3.73 0 -2 0 -10 274.03 4.06 0 2 0 10 267.86 4.30 0 -2 0 -10 263.58 4.16 0 -3 0 -10 1095.56 6.39 0 3 0 10 1322.15 7.77 0 -3 0 -10 802.03 8.35 0 -4 0 -10 393.08 4.86 0 4 0 10 360.26 5.12 0 -4 0 -10 398.30 5.31 0 -5 0 -10 241.09 4.27 0 5 0 10 243.26 4.71 0 -5 0 -10 255.68 4.08 0 -6 0 -10 92.11 3.66 0 -6 0 -10 82.99 3.90 0 -6 0 -10 77.65 3.16 0 6 0 10 76.42 4.38 0 -7 0 -10 40.62 3.43 0 -7 0 -10 37.06 3.07 0 -7 0 -10 32.83 3.20 0 7 0 10 20.11 3.66 0 -8 0 -10 8.01 4.06 0 8 0 10 3.82 3.47 0 -8 0 -10 0.91 3.93 0 -8 0 -10 9.62 3.66 0 -9 0 -10 -3.13 3.85 0 -9 0 -10 -1.19 4.25 0 9 0 10 4.80 4.51 0 -9 0 -10 -2.25 3.32 0 12 1 -10 9.85 3.11 0 -12 1 10 12.85 3.10 0 12 -1 -10 9.26 3.59 0 12 -1 -10 9.81 3.13 0 12 1 -10 11.95 4.30 0 12 -1 -10 10.34 3.51 0 12 1 -10 10.22 4.42 0 -12 -1 10 3.69 3.00 0 -11 -1 10 11.36 2.94 0 11 1 -10 17.41 2.99 0 -11 1 10 11.69 2.80 0 11 -1 -10 12.65 2.76 0 11 -1 -10 16.24 3.62 0 11 1 -10 14.07 3.62 0 11 -1 -10 17.29 4.18 0 11 1 -10 16.56 4.11 0 -10 -1 10 52.54 3.65 0 10 1 -10 50.64 3.62 0 -10 1 10 60.32 2.98 0 10 -1 -10 49.03 3.47 0 10 -1 -10 55.14 3.18 0 10 -1 -10 58.97 3.62 0 10 1 -10 58.41 4.30 0 10 1 -10 60.38 3.78 0 -9 -1 10 93.42 3.03 0 9 1 -10 75.28 3.04 0 -9 1 10 100.93 2.93 0 9 -1 -10 75.15 3.46 0 9 -1 -10 79.88 3.83 0 9 1 -10 92.58 3.84 0 9 -1 -10 86.42 4.40 0 9 1 -10 74.50 4.32 0 -8 -1 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0 -1 0 -15 0.49 3.27 0 -2 0 -15 -4.74 3.45 0 2 0 15 3.62 3.59 0 -2 0 -15 4.81 4.18 0 -7 -1 15 29.97 3.74 0 -7 1 15 25.51 3.10 0 7 1 -15 23.78 3.81 0 -7 1 15 29.23 3.41 0 7 -1 -15 27.57 3.10 0 -7 -1 15 18.94 3.58 0 7 -1 -15 18.60 4.42 0 7 1 -15 17.28 3.95 0 -6 -1 15 95.48 3.48 0 -6 1 15 81.27 3.42 0 -6 1 15 81.17 3.82 0 6 1 -15 78.64 3.50 0 -6 -1 15 57.43 4.47 0 6 -1 -15 70.11 3.37 0 6 -1 -15 60.25 4.03 0 6 1 -15 50.72 4.68 0 -5 1 15 123.37 3.96 0 -5 -1 15 72.78 4.13 0 -5 -1 15 115.00 3.58 0 5 1 -15 133.22 4.04 0 -5 1 15 105.80 3.51 0 5 -1 -15 93.05 3.50 0 5 -1 -15 76.30 4.21 0 5 1 -15 54.86 4.27 0 -4 1 15 123.20 3.69 0 -4 -1 15 178.05 4.29 0 -4 1 15 179.99 4.80 0 -4 -1 15 104.01 5.03 0 4 1 -15 154.07 4.25 0 4 -1 -15 120.86 4.24 0 4 -1 -15 124.71 4.17 0 4 1 -15 120.45 4.21 0 -3 1 15 135.70 4.08 0 -3 -1 15 110.71 3.71 0 -3 -1 15 82.63 4.23 0 -3 1 15 93.17 4.15 0 3 1 -15 119.87 3.50 0 3 -1 -15 150.19 4.09 0 3 1 -15 104.00 4.07 0 3 -1 -15 95.67 3.63 0 2 -1 -15 75.52 3.27 0 -2 1 15 58.51 4.39 0 -2 -1 15 65.15 3.90 0 -2 1 15 63.97 3.34 0 -2 -1 15 52.85 3.45 0 2 -1 -15 48.91 3.82 0 2 1 -15 67.94 3.95 0 2 1 -15 117.68 3.86 0 1 1 -15 51.89 3.11 0 1 -1 -15 62.79 3.77 0 -1 1 15 61.03 3.62 0 -1 -1 15 20.92 3.90 0 1 -1 -15 29.17 3.65 0 1 1 -15 42.86 4.70 0 0 1 -15 332.79 4.78 0 0 -1 -15 276.62 4.08 0 0 1 15 292.06 4.93 0 0 -1 15 141.42 5.16 0 0 -1 -15 162.64 4.84 0 0 1 -15 226.97 4.74 0 -1 1 -15 95.07 4.11 0 -1 -1 -15 96.50 3.48 0 1 1 15 91.65 4.26 0 1 -1 15 37.67 4.71 0 -1 -1 -15 92.56 3.99 0 -1 1 -15 93.93 4.01 0 -2 1 -15 35.27 3.89 0 -2 1 -15 36.90 3.25 0 -2 -1 -15 42.12 3.21 0 2 1 15 29.45 4.35 0 2 -1 15 6.90 3.85 0 -2 -1 -15 27.51 3.62 0 6 2 -15 15.66 3.12 0 -6 -2 15 22.02 3.73 0 -6 -2 15 13.24 4.29 0 -6 2 15 16.51 2.97 0 6 -2 -15 13.59 2.97 0 6 -2 -15 12.48 3.49 0 6 2 -15 12.26 3.74 0 -5 2 15 1.10 3.48 0 -5 2 15 3.28 3.33 0 5 2 -15 -0.08 3.00 0 -5 -2 15 -1.09 3.44 0 5 -2 -15 3.44 3.46 0 5 -2 -15 4.34 3.50 0 -5 -2 15 -2.30 3.68 0 5 2 -15 1.90 3.56 0 -4 -2 15 5.88 2.84 0 -4 2 15 1.58 2.72 0 -4 2 15 5.87 3.25 0 4 2 -15 5.05 3.45 0 -4 -2 15 -0.36 3.55 0 4 -2 -15 0.11 3.32 0 4 -2 -15 1.14 2.77 0 4 2 -15 1.68 3.60 0 -3 2 15 5.52 3.35 0 -3 -2 15 3.53 3.53 0 -3 2 15 5.80 3.23 0 -3 -2 15 6.75 3.48 0 3 2 -15 3.18 2.84 0 3 -2 -15 2.65 3.28 0 3 -2 -15 7.44 3.31 0 3 2 -15 3.52 4.56 0 2 2 -15 6.98 4.50 0 2 -2 -15 10.13 3.35 0 -2 -2 15 4.99 3.64 0 -2 2 15 3.97 3.33 0 -2 2 15 8.80 3.29 0 -2 -2 15 3.44 3.50 0 2 -2 -15 7.19 3.41 0 2 2 -15 8.95 2.98 0 1 2 -15 1.07 4.48 0 1 -2 -15 6.03 3.38 0 -1 2 15 4.48 3.37 0 -1 -2 15 -2.41 3.58 0 1 -2 -15 0.70 3.44 0 1 2 -15 0.40 3.62 0 0 2 -15 1.20 3.81 0 0 2 -15 2.63 2.99 0 0 -2 -15 1.89 2.84 0 0 2 15 2.37 3.48 0 0 -2 15 3.02 3.46 0 0 -2 -15 1.95 4.19 0 -1 2 -15 6.89 3.80 0 -1 2 -15 7.84 3.00 0 -1 -2 -15 9.50 3.01 0 1 2 15 10.39 3.70 0 1 -2 15 1.86 3.53 0 -1 -2 -15 1.72 3.63 0 -5 0 16 27.03 3.85 0 5 0 -16 22.55 3.95 0 5 0 -16 24.76 4.06 0 -5 0 16 29.52 3.21 0 -4 0 16 3.64 2.93 0 -4 0 16 4.26 4.23 0 4 0 -16 5.58 2.98 0 4 0 -16 2.08 3.61 0 -3 0 16 12.84 3.71 0 -3 0 16 11.91 3.73 0 3 0 -16 15.19 3.06 0 3 0 -16 14.90 3.77 0 2 0 -16 4.01 3.49 0 -2 0 16 3.62 3.01 0 -2 0 16 0.41 3.36 0 2 0 -16 1.22 3.46 0 1 0 -16 216.61 4.63 0 -1 0 16 118.32 5.16 0 1 0 -16 168.54 4.49 0 -4 1 16 14.84 3.03 0 -4 -1 16 19.61 3.77 0 -4 1 16 16.42 3.63 0 -4 -1 16 9.57 3.69 0 4 1 -16 13.38 3.09 0 4 -1 -16 13.35 3.02 0 4 -1 -16 6.57 3.64 0 4 1 -16 16.88 3.77 0 -3 1 16 4.14 3.02 0 -3 -1 16 3.28 3.01 0 -3 1 16 6.54 3.42 0 -3 -1 16 3.96 3.57 0 3 1 -16 7.37 2.95 0 3 -1 -16 6.81 3.47 0 3 -1 -16 8.11 2.92 0 3 1 -16 2.41 3.78 0 2 -1 -16 20.83 3.11 0 -2 -1 16 17.86 3.16 0 -2 1 16 16.72 3.10 0 -2 1 16 15.49 4.28 0 -2 -1 16 13.14 3.67 0 2 -1 -16 18.66 4.28 0 2 1 -16 25.87 3.81 0 2 1 -16 22.97 3.80 0 ; _shelx_hkl_checksum 87298 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Co1 Co 0.5000 0.5000 0.5000 0.03360(14) Uani 1 2 d S . P . . N1 N 0.43301(13) 0.2035(3) 0.56147(11) 0.0369(3) Uani 1 1 d . . . . . C1 C 0.41925(17) 0.0142(3) 0.59125(14) 0.0342(4) Uani 1 1 d . . . . . S1 S 0.40014(4) -0.25641(7) 0.63334(3) 0.04063(16) Uani 1 1 d . . . . . N11 N 0.33682(14) 0.5607(3) 0.37920(11) 0.0388(3) Uani 1 1 d . . . . . H11A H 0.3024 0.6982 0.3956 0.058 Uiso 1 1 calc R U . . . H11B H 0.3597 0.5835 0.3153 0.058 Uiso 1 1 calc R U . . . C11 C 0.24327(15) 0.3816(3) 0.36328(12) 0.0372(4) Uani 1 1 d . . . . . C12 C 0.24380(16) 0.2056(3) 0.28768(14) 0.0421(4) Uani 1 1 d . . . . . H12 H 0.3037 0.2063 0.2445 0.051 Uiso 1 1 calc R U . . . C13 C 0.1559(2) 0.0284(3) 0.27577(19) 0.0472(5) Uani 1 1 d . . . . . H13 H 0.1551 -0.0921 0.2235 0.057 Uiso 1 1 calc R U . . . C14 C 0.0686(2) 0.0258(4) 0.3401(2) 0.0514(5) Uani 1 1 d . . . . . H14 H 0.0091 -0.0970 0.3320 0.062 Uiso 1 1 calc R U . . . C15 C 0.06897(18) 0.2016(4) 0.41534(17) 0.0511(5) Uani 1 1 d . . . . . H15 H 0.0093 0.2007 0.4588 0.061 Uiso 1 1 calc R U . . . C16 C 0.15636(17) 0.3796(4) 0.42762(14) 0.0445(4) Uani 1 1 d . . . . . H16 H 0.1570 0.5002 0.4798 0.053 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 0.0462(2) 0.0259(2) 0.0312(2) 0.00129(10) 0.01379(15) -0.00174(11) N1 0.0483(8) 0.0307(7) 0.0347(7) 0.0001(6) 0.0158(6) -0.0006(6) C1 0.0445(9) 0.0326(10) 0.0287(8) -0.0024(6) 0.0148(7) 0.0006(6) S1 0.0635(3) 0.0273(3) 0.0375(3) 0.00105(16) 0.0251(2) -0.00240(17) N11 0.0495(8) 0.0338(7) 0.0350(7) 0.0015(6) 0.0131(6) -0.0027(7) C11 0.0450(9) 0.0333(9) 0.0341(7) 0.0041(7) 0.0100(6) 0.0009(7) C12 0.0473(9) 0.0407(9) 0.0397(9) -0.0014(7) 0.0124(7) 0.0014(8) C13 0.0500(11) 0.0401(10) 0.0494(11) -0.0028(8) 0.0057(8) 0.0008(8) C14 0.0484(11) 0.0436(11) 0.0612(13) 0.0071(9) 0.0090(10) -0.0048(8) C15 0.0492(10) 0.0542(11) 0.0541(11) 0.0088(9) 0.0203(8) -0.0003(9) C16 0.0523(10) 0.0435(10) 0.0409(9) 0.0026(8) 0.0172(7) 0.0023(8) 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 180.00(7) . 3_666 N1 Co1 N11 94.72(6) . . N1 Co1 N11 85.28(6) 3_666 . N1 Co1 N11 85.28(6) . 3_666 N1 Co1 N11 94.72(6) 3_666 3_666 N11 Co1 N11 180.0 . 3_666 N1 Co1 S1 86.82(4) . 1_565 N1 Co1 S1 93.18(4) 3_666 1_565 N11 Co1 S1 88.14(4) . 1_565 N11 Co1 S1 91.86(4) 3_666 1_565 N1 Co1 S1 93.18(4) . 3_656 N1 Co1 S1 86.82(4) 3_666 3_656 N11 Co1 S1 91.86(4) . 3_656 N11 Co1 S1 88.14(4) 3_666 3_656 S1 Co1 S1 180.000(12) 1_565 3_656 C1 N1 Co1 164.46(13) . . N1 C1 S1 179.69(16) . . C1 S1 Co1 100.18(6) . 1_545 C11 N11 Co1 117.84(11) . . C12 C11 C16 120.50(17) . . C12 C11 N11 119.66(15) . . C16 C11 N11 119.76(15) . . C11 C12 C13 119.24(17) . . C12 C13 C14 120.4(2) . . C15 C14 C13 119.90(19) . . C14 C15 C16 120.01(18) . . C15 C16 C11 119.90(18) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 N1 2.0553(14) . Co1 N1 2.0553(14) 3_666 Co1 N11 2.1421(15) . Co1 N11 2.1421(15) 3_666 Co1 S1 2.6089(4) 1_565 Co1 S1 2.6089(4) 3_656 N1 C1 1.156(2) . C1 S1 1.6493(16) . S1 Co1 2.6088(4) 1_545 N11 C11 1.436(2) . C11 C12 1.384(2) . C11 C16 1.393(2) . C12 C13 1.386(3) . C13 C14 1.397(3) . C14 C15 1.379(3) . C15 C16 1.385(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 N11 H11B S1 0.91 2.64 3.5245(14) 165.3 4_565