#------------------------------------------------------------------------------ #$Date: 2021-04-23 04:47:44 +0300 (Fri, 23 Apr 2021) $ #$Revision: 264439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707186.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_7707186 loop_ _publ_author_name 'Zenno, Hikaru' 'Kobayashi, Fumiya' 'Nakamura, Masaaki' 'Sekine, Yoshihiro' 'Lindoy, Leonard F.' 'Hayami, Shinya' _publ_section_title ; Hydrogen Bond-Induced Abrupt Spin Crossover Behaviour in 1-D Cobalt(II) Complexes - the Key Role of Solvate Water Molecules ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01069G _journal_year 2021 _chemical_formula_moiety 'C22 H14 Cl2 Co N4' _chemical_formula_sum 'C22 H14 Cl2 Co N4' _chemical_formula_weight 464.20 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-01-28 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _audit_update_record ; 2021-01-28 deposited with the CCDC. 2021-04-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.332(7) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.6789(5) _cell_length_b 13.8285(5) _cell_length_c 10.2562(6) _cell_measurement_reflns_used 3556 _cell_measurement_temperature 173 _cell_measurement_theta_max 30.5140 _cell_measurement_theta_min 2.6230 _cell_volume 1130.25(12) _computing_cell_refinement 'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 173 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -20.00 32.00 0.50 35.45 -- 20.00 54.00 60.00 104 2 \w -70.00 68.00 0.50 35.45 -- 20.00 54.00 -30.00 276 3 \w 76.00 110.00 0.50 35.45 -- 20.00 54.00 -30.00 68 4 \w -66.00 -40.00 0.50 35.45 -- 20.00 54.00 90.00 52 5 \w 17.00 42.00 0.50 35.45 -- 20.00 54.00 90.00 50 6 \w 46.00 72.00 0.50 35.45 -- 20.00 54.00 90.00 52 7 \w -65.00 -36.00 0.50 35.45 -- 20.00 54.00 -60.00 58 8 \w -6.00 19.00 0.50 35.45 -- 20.00 54.00 -60.00 50 9 \w -66.00 -38.00 0.50 35.45 -- 20.00 54.00 120.00 56 10 \w -73.00 -47.00 0.50 35.45 -- 20.00 54.00-120.00 52 11 \w -24.00 109.00 0.50 35.45 -- 20.00 54.00-120.00 266 12 \w -69.00 -42.00 0.50 35.45 -- 20.00 54.00 60.00 54 ; _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini II' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0401294000 _diffrn_orient_matrix_UB_12 -0.0289193000 _diffrn_orient_matrix_UB_13 -0.0344839000 _diffrn_orient_matrix_UB_21 0.0269955000 _diffrn_orient_matrix_UB_22 0.0423969000 _diffrn_orient_matrix_UB_23 -0.0237409000 _diffrn_orient_matrix_UB_31 0.0746835000 _diffrn_orient_matrix_UB_32 0.0001770000 _diffrn_orient_matrix_UB_33 0.0625543000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_unetI/netI 0.0313 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 8936 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.362 _diffrn_reflns_theta_min 2.617 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.010 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.93050 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.364 _exptl_crystal_description needle _exptl_crystal_F_000 470 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.328 _refine_diff_density_min -0.307 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 153 _refine_ls_number_reflns 2296 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0314 _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^)+(0.0337P)^2^+0.6013P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0715 _refine_ls_wR_factor_ref 0.0763 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1803 _reflns_number_total 2296 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01069g2.cif _cod_data_source_block 181115_pyterpy_a_cocl_a_solv _cod_database_code 7707186 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula C22N4CoH14Cl2 _chemical_oxdiff_usercomment 173K _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 0.990 _shelx_estimated_absorpt_t_min 0.824 _diffrn_oxdiff_ac4_digest_frames ; 0196724d66216e4d6252ce8b1c85a71ea0011380995 ; _diffrn_oxdiff_ac4_digest_hkl ; 01fb9cd24627b01b8cc16da7aeed3baf1673aa ; _reflns_odcompleteness_completeness 98.92 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Others Fixed Sof: C14(0.5) H14(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C15(0.5) H15(0.5) 3.a Aromatic/amide H refined with riding coordinates: C4(H4), C7(H7), C3(H3), C2(H2), C1(H1), C14(H14), C12(H12), C13(H13), C15(H15) ; _shelx_res_file ; 181115_pyterpy_a_cocl_a.solv.res created by SHELXL-2014/7 TITL 181115_pyterpy_a_cocl_a.solv_a.res in P2/n REM Old TITL 181115_pyterpy_a_cocl_a.solv_a.res in P2/n REM SHELXT solution in P2/n REM R1 0.132, Rweak 0.004, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C21 Cl2 Co N5 CELL 0.71073 8.6789 13.8285 10.2562 90 113.332 90 ZERR 2 0.0005 0.0005 0.0006 0 0.007 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H Cl Co N UNIT 44 28 4 2 8 L.S. 10 PLAN 2 SIZE 0.2 0.1 0.01 TEMP -100.15 CONF BOND $H list 4 more -3 fmap 2 acta OMIT -1 0 1 REM REM REM WGHT 0.033700 0.601300 FVAR 0.43551 CO1 4 0.750000 0.712543 0.250000 10.50000 0.01708 0.00771 = 0.02714 0.00000 0.00831 0.00000 CL1 3 0.737694 0.715174 0.483567 11.00000 0.02454 0.01979 = 0.02735 0.00297 0.01091 0.00341 N2 5 0.750000 0.563602 0.250000 10.50000 0.01865 0.00953 = 0.02227 0.00000 0.00896 0.00000 N1 5 0.485573 0.675619 0.157874 11.00000 0.01917 0.01249 = 0.02391 0.00012 0.00823 0.00025 N3 5 0.750000 -0.131395 0.250000 10.50000 0.02871 0.01128 = 0.02839 0.00000 0.01203 0.00000 C6 1 0.603437 0.516108 0.199764 11.00000 0.01939 0.01217 = 0.01981 -0.00141 0.00882 -0.00129 C5 1 0.452984 0.579447 0.148684 11.00000 0.01857 0.01300 = 0.02089 -0.00073 0.00943 -0.00067 C4 1 0.290438 0.543681 0.095768 11.00000 0.02191 0.01595 = 0.02903 -0.00240 0.01067 -0.00380 AFIX 43 H4 2 0.270462 0.475955 0.088568 11.00000 -1.20000 AFIX 0 C8 1 0.750000 0.365226 0.250000 10.50000 0.02812 0.00827 = 0.02085 0.00000 0.00833 0.00000 C7 1 0.598063 0.415555 0.198086 11.00000 0.02164 0.01290 = 0.02199 -0.00052 0.00783 -0.00341 AFIX 43 H7 2 0.493979 0.382068 0.162626 11.00000 -1.20000 AFIX 0 C3 1 0.157392 0.608438 0.053490 11.00000 0.01726 0.02651 = 0.03122 -0.00288 0.00884 -0.00384 AFIX 43 H3 2 0.045042 0.585534 0.018127 11.00000 -1.20000 AFIX 0 C9 1 0.750000 0.260781 0.250000 10.50000 0.02721 0.01503 = 0.02692 0.00000 0.00986 0.00000 C2 1 0.190067 0.706552 0.063376 11.00000 0.02017 0.02368 = 0.03054 0.00253 0.01024 0.00699 AFIX 43 H2 2 0.101025 0.752214 0.035105 11.00000 -1.20000 AFIX 0 C11 1 0.750000 0.071399 0.250000 10.50000 0.03084 0.01125 = 0.03364 0.00000 0.01294 0.00000 C1 1 0.355453 0.736717 0.115397 11.00000 0.02362 0.01370 = 0.03022 0.00248 0.01100 0.00376 AFIX 43 H1 2 0.377767 0.804191 0.121260 11.00000 -1.20000 AFIX 0 C10 1 0.750000 0.174673 0.250000 10.50000 0.03460 0.01564 = 0.03154 0.00000 0.01261 0.00000 PART 1 C14 1 0.830237 0.019396 0.179687 10.50000 0.06437 0.01347 = 0.04972 0.00118 0.03800 -0.00265 AFIX 43 H14 2 0.888114 0.052056 0.131127 10.50000 -1.20000 AFIX 0 PART 2 C12 1 0.657901 0.018276 0.128011 10.50000 0.03859 0.01748 = 0.02881 0.00493 0.00842 0.00649 AFIX 43 H12 2 0.590541 0.050744 0.042794 10.50000 -1.20000 AFIX 0 C13 1 0.664923 -0.081477 0.131482 10.50000 0.03926 0.01426 = 0.02891 -0.00256 0.00980 -0.00427 AFIX 43 H13 2 0.606820 -0.116145 0.046004 10.50000 -1.20000 AFIX 0 PART 1 C15 1 0.825207 -0.080219 0.180932 10.50000 0.04395 0.01477 = 0.04768 -0.00192 0.02819 0.00119 AFIX 43 H15 2 0.878157 -0.114588 0.129834 10.50000 -1.20000 AFIX 0 HKLF 4 REM 181115_pyterpy_a_cocl_a.solv_a.res in P2/n REM R1 = 0.0314 for 1803 Fo > 4sig(Fo) and 0.0453 for all 2296 data REM 153 parameters refined using 0 restraints END WGHT 0.0337 0.6013 REM Highest difference peak 0.328, deepest hole -0.307, 1-sigma level 0.063 Q1 1 0.8166 0.3937 0.2934 11.00000 0.05 0.33 Q2 1 0.5279 0.5487 0.1663 11.00000 0.05 0.26 ; _shelx_res_checksum 47104 _shelx_hkl_file ; 0 0 1 -0.31 0.37 0 0 -1 -0.21 0.50 0 0 2 891.45 26.30 0 0 2 903.87 26.58 0 0 -2 901.60 26.56 0 0 3 0.08 0.89 0 0 -3 1.21 1.36 0 0 3 -1.27 1.31 0 0 3 1.15 1.13 0 0 4 899.78 26.57 0 0 -4 847.19 26.08 0 0 4 879.59 26.77 0 0 -4 927.89 26.76 0 0 4 888.28 26.17 0 0 5 0.39 1.67 0 0 -5 -0.46 0.99 0 0 6 61.19 3.53 0 0 7 0.95 2.08 0 0 8 288.54 10.95 0 0 9 -0.50 2.70 0 0 10 46.17 4.30 0 0 -11 0.61 2.97 0 0 11 0.94 3.06 0 1 -1 995.53 37.05 0 1 1 1150.06 37.11 0 -1 -2 0.52 0.99 0 1 -2 -0.34 1.10 0 -1 2 2.61 1.10 0 1 -2 0.77 1.11 0 -1 2 2.15 1.04 0 -1 2 0.99 1.12 0 1 2 0.75 1.24 0 1 2 1.29 0.61 0 -1 3 302.89 9.24 0 -1 3 301.95 9.52 0 1 -3 295.62 9.15 0 -1 -3 301.48 9.52 0 -1 -3 281.67 8.83 0 -1 3 310.32 9.33 0 -1 -3 293.35 8.89 0 -1 -4 38.41 2.52 0 -1 -4 34.54 1.83 0 -1 4 40.59 2.62 0 -1 -4 36.38 1.62 0 -1 4 37.82 2.10 0 -1 -4 37.77 1.59 0 1 -4 35.57 1.95 0 -1 4 42.98 2.30 0 -1 -5 210.31 7.23 0 -1 -5 220.26 6.83 0 1 -5 215.94 7.18 0 1 5 232.33 7.96 0 -1 5 216.64 7.32 0 -1 5 231.22 7.98 0 -1 -5 210.60 7.85 0 -1 -6 2.48 1.98 0 -1 6 0.47 1.17 0 -1 6 2.57 1.78 0 1 6 1.75 1.67 0 -1 7 0.38 1.86 0 1 7 1.32 1.97 0 1 -8 2.58 2.35 0 1 8 7.04 2.26 0 -1 8 4.42 2.22 0 -1 9 183.54 8.29 0 1 9 195.40 8.39 0 1 -9 190.30 8.28 0 1 -10 -3.03 2.97 0 1 10 2.25 2.50 0 -1 10 0.85 2.80 0 1 11 1.56 3.00 0 1 -11 4.58 3.23 0 -1 11 2.19 2.86 0 2 0 707.17 20.85 0 -2 0 711.73 20.83 0 -2 0 717.51 20.96 0 2 0 710.32 20.96 0 2 0 705.62 20.98 0 2 1 469.63 14.09 0 -2 1 464.68 13.91 0 2 -1 482.39 13.92 0 2 1 462.96 14.10 0 2 -1 465.26 14.11 0 -2 1 464.67 14.13 0 2 -2 267.85 8.87 0 2 -2 276.67 8.73 0 -2 2 287.92 8.89 0 2 -2 289.48 9.02 0 2 -2 281.94 8.83 0 2 2 286.33 8.98 0 2 3 114.56 4.38 0 2 3 109.81 3.67 0 -2 -3 107.60 3.40 0 -2 -3 103.87 3.56 0 -2 3 115.30 4.17 0 -2 -3 116.61 4.32 0 -2 3 111.52 4.00 0 2 -3 107.65 4.07 0 -2 3 113.36 4.30 0 2 -3 116.05 4.31 0 -2 4 925.20 27.29 0 -2 4 901.54 26.93 0 -2 -4 866.22 26.22 0 -2 -4 896.22 26.49 0 2 -4 901.80 27.24 0 -2 -4 919.36 27.26 0 2 4 955.60 27.35 0 2 -4 884.73 26.80 0 -2 4 911.85 26.91 0 -2 5 112.44 4.43 0 -2 -5 109.42 3.97 0 -2 5 108.88 4.75 0 2 -5 108.29 4.27 0 2 -5 110.92 4.79 0 -2 -5 108.52 4.74 0 2 -6 25.34 2.56 0 -2 -6 26.86 2.65 0 -2 6 23.58 2.53 0 -2 6 24.23 2.07 0 2 6 28.26 2.58 0 2 -7 -0.76 2.11 0 -2 -7 1.89 2.14 0 2 7 -1.14 2.14 0 -2 7 -0.39 2.09 0 2 8 244.11 9.84 0 -2 8 259.83 9.97 0 2 -8 260.59 9.94 0 2 -9 71.08 4.75 0 2 9 67.53 4.66 0 -2 9 68.57 4.66 0 -2 10 37.40 3.91 0 2 -10 28.63 3.76 0 2 10 31.82 3.87 0 -2 11 12.60 3.42 0 2 -11 19.51 3.70 0 2 11 14.06 3.45 0 3 0 1643.68 48.39 0 -3 0 1660.22 48.16 0 -3 0 1657.02 48.38 0 3 0 1656.48 48.40 0 3 0 1635.13 48.18 0 3 -1 139.12 4.38 0 -3 -1 134.29 4.51 0 -3 1 133.12 4.34 0 3 -1 127.09 4.61 0 3 1 135.56 4.56 0 -3 -1 133.38 4.45 0 -3 1 131.09 4.73 0 3 1 133.42 4.74 0 -3 -2 82.17 3.16 0 3 -2 74.53 3.25 0 3 2 79.13 3.38 0 3 2 81.05 3.28 0 -3 -2 78.07 3.28 0 3 -3 61.04 2.82 0 3 3 68.35 2.67 0 3 3 69.23 3.20 0 3 -3 65.27 3.17 0 -3 -3 70.18 3.13 0 3 3 63.61 3.24 0 -3 -3 71.51 3.25 0 3 -3 69.68 3.08 0 3 -3 54.62 3.24 0 -3 -4 115.84 4.77 0 -3 4 118.06 4.37 0 -3 -4 109.69 4.72 0 -3 -4 109.44 3.74 0 3 4 113.55 4.84 0 3 -4 113.59 4.69 0 3 -4 112.24 4.98 0 3 -4 124.58 4.50 0 -3 4 120.58 4.66 0 3 4 113.47 3.98 0 -3 5 198.13 7.42 0 3 -5 193.90 7.37 0 -3 -5 204.88 7.52 0 -3 5 198.55 7.14 0 3 -5 192.68 6.95 0 -3 5 206.26 6.99 0 3 5 200.13 7.49 0 -3 6 19.02 2.44 0 3 -6 20.67 2.44 0 -3 6 19.40 2.13 0 -3 -6 16.60 2.50 0 3 7 -0.19 2.01 0 -3 7 -0.20 2.01 0 3 -7 -0.96 2.16 0 -3 -7 2.74 2.02 0 -3 8 55.71 4.05 0 -3 -8 63.72 4.29 0 3 -8 56.37 4.05 0 3 8 63.42 4.29 0 -3 9 47.58 4.16 0 3 -9 41.45 3.93 0 3 9 38.49 3.87 0 3 -10 41.38 4.04 0 -3 10 40.16 4.01 0 3 10 40.17 4.05 0 3 -11 11.77 3.36 0 3 11 20.52 3.79 0 3 -11 13.76 3.54 0 -4 0 786.74 23.02 0 4 0 783.91 23.04 0 4 0 780.30 22.78 0 4 0 769.04 23.06 0 -4 0 740.32 22.90 0 -4 0 751.67 22.72 0 -4 -1 282.76 8.92 0 -4 -1 291.21 9.09 0 4 -1 283.22 8.80 0 4 -1 279.32 9.13 0 -4 -1 285.07 8.93 0 -4 1 279.31 9.05 0 4 1 289.03 9.03 0 -4 1 288.22 8.78 0 -4 1 285.67 9.22 0 4 1 282.42 9.16 0 -4 2 46.91 2.25 0 4 -2 50.25 2.30 0 -4 -2 54.05 2.18 0 4 -2 56.88 2.73 0 -4 -2 51.06 2.51 0 4 2 47.81 2.68 0 -4 -2 53.12 2.71 0 4 2 51.96 2.74 0 4 3 44.01 2.82 0 4 -3 35.14 2.18 0 4 -3 42.90 2.59 0 -4 -3 40.54 2.53 0 4 3 38.60 1.58 0 4 3 38.97 2.52 0 -4 -3 37.77 2.35 0 4 -3 40.62 2.49 0 -4 4 90.41 4.19 0 4 4 98.96 3.58 0 -4 -4 92.68 4.16 0 4 -4 91.29 3.88 0 4 4 87.22 4.27 0 4 -4 88.57 4.25 0 4 -4 93.71 4.05 0 4 -4 89.52 4.19 0 -4 5 103.14 4.66 0 4 -5 113.43 5.07 0 4 -5 108.68 4.61 0 -4 -5 108.96 4.88 0 4 -5 112.35 4.87 0 4 5 101.68 4.87 0 -4 -6 3.16 2.03 0 -4 6 5.02 1.88 0 4 -6 2.55 1.79 0 4 -6 3.05 1.79 0 4 -6 3.42 2.11 0 4 6 0.18 2.01 0 -4 7 13.57 2.29 0 -4 -7 16.65 2.66 0 4 -7 17.52 2.61 0 4 -7 14.35 2.59 0 4 -7 14.35 2.36 0 4 8 68.59 4.48 0 4 -8 69.12 4.41 0 4 -8 69.71 4.52 0 4 -8 73.88 4.94 0 -4 -8 75.59 4.68 0 4 -9 65.21 4.47 0 4 -9 51.02 4.21 0 4 -9 45.75 4.51 0 4 9 51.61 4.27 0 -4 -9 63.65 4.51 0 4 -10 28.68 3.96 0 4 10 23.50 3.58 0 4 -10 17.33 3.33 0 4 -11 -1.38 3.24 0 4 -11 2.16 3.04 0 4 11 0.95 2.87 0 -5 0 1558.77 45.87 0 -5 0 1591.53 45.75 0 5 0 1565.59 45.95 0 5 0 1529.01 45.57 0 -5 0 1553.13 45.50 0 5 0 1504.31 45.86 0 -5 -1 178.44 6.03 0 -5 1 170.44 6.09 0 5 -1 178.43 6.20 0 5 1 181.75 6.05 0 -5 1 177.31 6.37 0 5 1 178.23 6.26 0 -5 1 176.52 5.76 0 -5 -1 182.05 6.12 0 -5 -1 170.16 5.88 0 5 -1 175.62 5.79 0 -5 2 0.69 1.37 0 -5 -2 0.68 1.12 0 -5 -2 -0.23 1.29 0 5 -2 0.61 1.07 0 -5 2 1.81 1.20 0 5 -2 1.76 1.54 0 -5 2 -1.41 1.75 0 5 2 -1.28 1.76 0 -5 -2 1.17 1.61 0 5 2 0.63 1.40 0 -5 3 15.44 1.93 0 5 3 13.37 2.14 0 5 -3 17.65 2.09 0 5 -3 15.92 1.94 0 5 3 17.93 2.08 0 -5 -3 16.64 2.06 0 -5 -3 14.99 1.27 0 -5 -3 13.95 1.75 0 5 -3 13.38 1.52 0 5 4 527.56 16.97 0 5 4 534.00 16.27 0 5 -4 528.72 16.99 0 -5 -4 518.04 16.89 0 5 -5 54.23 3.35 0 5 -5 50.61 3.41 0 -5 -5 53.15 3.39 0 5 -5 52.15 3.06 0 -5 5 61.61 3.50 0 5 5 55.75 3.51 0 5 6 15.76 2.45 0 5 -6 11.90 1.98 0 5 -6 12.72 2.35 0 -5 -6 14.91 2.30 0 -5 6 11.30 2.24 0 5 -6 14.32 2.47 0 -5 -7 38.04 3.45 0 5 -7 36.27 3.54 0 5 -7 37.62 3.35 0 -5 7 40.41 3.12 0 5 -7 31.62 3.06 0 -5 -8 135.78 6.65 0 5 -8 145.86 6.89 0 5 -8 131.88 6.31 0 5 -8 135.59 6.66 0 5 -9 22.08 3.36 0 -5 -9 23.90 3.38 0 5 -9 14.64 3.52 0 5 9 15.96 3.16 0 5 -10 2.34 2.96 0 5 10 3.20 2.74 0 5 -10 2.53 3.14 0 5 -11 11.08 3.54 0 5 11 -0.96 3.21 0 5 -11 6.71 3.46 0 6 0 485.12 15.07 0 6 0 488.14 15.02 0 -6 0 470.16 14.49 0 -6 0 473.41 14.98 0 -6 0 483.47 14.78 0 6 0 460.42 14.57 0 -6 1 1945.48 57.06 0 -6 1 1948.51 56.37 0 6 -1 1909.20 56.43 0 6 -1 1910.40 56.96 0 6 -1 1870.27 56.88 0 -6 -1 1898.83 56.51 0 -6 -1 1923.89 56.71 0 -6 1 1910.61 56.70 0 6 1 1947.58 56.67 0 6 1 1921.68 56.93 0 -6 -1 1951.72 56.71 0 6 2 7.02 0.77 0 6 2 7.22 2.01 0 6 -2 5.87 1.61 0 -6 -2 7.37 1.75 0 -6 2 5.30 1.48 0 -6 -2 9.12 1.44 0 6 2 6.40 1.65 0 -6 -2 5.72 1.43 0 -6 2 5.38 1.31 0 6 -2 6.40 1.31 0 6 -3 131.37 5.39 0 6 3 129.22 5.48 0 -6 3 133.70 4.78 0 6 -3 142.88 4.92 0 -6 -3 127.16 4.61 0 6 3 136.42 5.49 0 6 -4 27.94 2.07 0 6 -4 30.14 2.58 0 6 4 26.07 2.50 0 6 4 30.59 2.76 0 6 -5 436.72 14.29 0 -6 5 413.03 14.20 0 6 -5 419.80 13.62 0 -6 -5 412.99 14.14 0 6 5 422.20 14.26 0 -6 -6 4.25 2.07 0 6 6 4.19 2.24 0 6 -6 2.43 2.06 0 6 -6 6.31 2.36 0 6 -6 4.26 1.89 0 -6 6 3.34 2.04 0 -6 7 55.07 3.85 0 6 -7 65.33 4.27 0 -6 -7 66.53 4.33 0 6 -7 51.10 3.98 0 6 7 55.41 4.20 0 6 -8 27.23 3.44 0 -6 -8 31.24 3.55 0 6 -8 31.03 3.64 0 6 -9 149.00 7.61 0 -6 -9 162.71 7.76 0 6 -9 163.95 7.82 0 6 10 2.07 2.89 0 6 -10 1.60 3.09 0 6 -10 -0.91 2.98 0 -6 -10 -0.92 3.08 0 6 -11 1.39 3.26 0 6 11 4.52 3.33 0 6 -11 -0.66 3.16 0 -7 0 2210.40 64.93 0 7 0 2178.04 64.50 0 -7 0 2189.37 64.36 0 7 0 2181.64 65.02 0 7 0 2239.10 64.96 0 -7 0 2178.14 64.65 0 7 -1 24.57 2.33 0 7 -1 26.67 1.84 0 -7 -1 31.96 1.98 0 7 -1 27.66 2.48 0 7 1 27.52 2.08 0 7 1 27.61 1.67 0 -7 -1 33.54 2.35 0 -7 1 30.98 1.84 0 -7 -1 31.09 2.30 0 -7 1 24.91 2.63 0 7 1 26.78 2.60 0 7 2 1.97 2.01 0 7 -2 0.64 1.60 0 7 -2 1.94 1.18 0 -7 -2 1.62 1.27 0 -7 2 0.49 1.15 0 -7 -2 2.49 1.31 0 7 2 1.58 1.48 0 7 -3 46.65 3.04 0 7 -3 43.55 2.40 0 7 3 48.33 3.22 0 -7 -3 43.57 2.29 0 7 3 43.99 2.93 0 7 4 523.42 16.69 0 7 -4 493.32 16.48 0 7 -4 512.91 15.85 0 7 4 484.44 16.48 0 7 5 0.94 2.21 0 -7 -5 -1.07 1.93 0 7 -5 0.84 1.49 0 7 -5 1.50 1.96 0 -7 5 0.96 2.07 0 7 6 18.80 2.87 0 -7 -6 19.70 2.78 0 -7 6 21.37 2.85 0 7 -6 18.67 2.82 0 7 -7 5.00 2.59 0 -7 -7 -1.84 2.52 0 7 7 2.11 2.53 0 -7 7 -2.42 2.33 0 7 -8 184.31 8.41 0 -7 8 187.75 8.10 0 -7 -8 182.41 8.25 0 7 -9 9.71 3.03 0 7 -9 13.50 3.41 0 -7 -9 11.67 3.29 0 7 10 13.27 3.38 0 -7 -10 11.87 3.42 0 7 -10 9.42 3.44 0 7 -10 10.69 3.44 0 -8 0 158.40 5.55 0 8 0 151.24 5.69 0 8 0 163.91 6.31 0 8 0 169.04 6.42 0 -8 0 154.01 6.25 0 8 1 39.64 2.50 0 -8 -1 40.20 2.27 0 8 -1 38.81 2.90 0 8 -1 41.59 2.83 0 -8 1 41.73 3.01 0 -8 -1 36.01 2.68 0 8 1 36.70 2.94 0 8 -1 39.77 2.29 0 8 2 15.75 2.40 0 -8 2 12.92 2.28 0 -8 -2 14.57 1.80 0 8 -2 17.39 2.24 0 8 2 14.38 1.91 0 8 -2 12.63 1.50 0 8 -2 18.43 2.13 0 8 3 8.76 1.96 0 8 -3 8.42 1.95 0 8 3 5.45 2.24 0 8 -3 10.76 1.55 0 8 -4 -1.06 1.88 0 8 4 2.91 2.18 0 8 4 2.53 1.85 0 8 5 484.22 16.17 0 8 -5 489.08 16.09 0 -8 5 469.26 16.19 0 -8 -5 450.63 15.83 0 8 -6 3.12 2.21 0 -8 -6 0.64 2.18 0 -8 6 0.23 2.41 0 8 6 -1.34 2.64 0 8 7 10.92 3.03 0 -8 7 18.48 3.04 0 -8 -7 13.64 2.89 0 8 -7 16.74 2.94 0 8 -8 1.66 2.78 0 -8 -8 7.18 2.86 0 8 8 5.40 2.98 0 -8 8 6.36 2.98 0 -8 -9 214.76 9.51 0 8 -9 214.23 9.49 0 8 -10 11.87 3.45 0 -8 -10 9.94 3.40 0 -9 0 762.82 23.75 0 9 0 748.32 23.75 0 9 0 748.69 23.19 0 9 0 767.62 23.90 0 -9 -1 112.17 5.05 0 9 -1 125.11 5.27 0 9 -1 100.79 4.44 0 9 -1 118.18 5.31 0 9 1 116.08 4.77 0 9 1 116.67 5.24 0 9 2 9.00 2.38 0 9 -2 3.43 1.86 0 -9 2 4.20 2.18 0 9 2 6.17 1.83 0 -9 -2 4.81 1.68 0 9 -2 5.58 1.99 0 9 -3 -0.35 1.90 0 9 3 -1.06 2.37 0 9 3 0.16 1.76 0 9 4 583.38 19.24 0 9 -4 606.24 19.40 0 9 4 581.06 19.44 0 9 5 14.69 2.67 0 9 -5 12.29 2.53 0 -9 5 13.21 2.92 0 -9 -5 11.54 2.43 0 9 5 6.62 2.61 0 -9 6 18.71 3.18 0 -9 -6 22.58 3.08 0 9 6 17.34 3.21 0 9 -6 25.75 3.18 0 -9 -7 0.25 2.49 0 -9 7 1.30 2.56 0 9 7 1.30 2.75 0 9 -7 -0.26 2.60 0 -9 -8 65.27 4.86 0 -9 8 75.19 5.14 0 9 8 64.54 4.93 0 9 -8 69.58 4.92 0 9 -9 121.20 6.86 0 -9 -9 115.03 6.66 0 9 -10 5.42 3.31 0 -9 -10 2.30 3.40 0 10 0 341.44 12.07 0 10 0 328.31 11.24 0 10 0 359.84 12.03 0 10 -1 53.57 3.73 0 10 1 60.87 3.26 0 10 1 66.19 4.02 0 -10 1 50.77 3.73 0 10 -1 58.13 3.88 0 -10 -1 57.16 3.65 0 10 2 2.41 2.42 0 -10 -2 -0.70 1.92 0 10 2 0.30 1.64 0 10 -2 -1.82 2.15 0 10 -2 2.30 2.17 0 10 -3 8.85 2.50 0 10 3 11.11 2.78 0 10 -3 10.35 2.31 0 10 3 6.95 2.11 0 -10 4 133.50 6.62 0 10 4 130.71 6.15 0 10 -4 147.59 6.44 0 10 4 138.85 6.48 0 -10 5 50.56 4.25 0 10 -5 50.93 3.85 0 10 5 50.41 4.22 0 10 5 50.31 3.88 0 -10 -6 11.93 2.71 0 -10 6 5.34 2.89 0 10 -6 8.65 2.67 0 10 6 5.31 2.91 0 10 -7 8.64 2.98 0 -10 7 9.84 3.13 0 -10 -7 10.36 2.96 0 10 7 9.30 3.15 0 -10 -8 3.70 2.88 0 10 -8 -1.18 2.83 0 10 8 -2.05 3.14 0 -10 8 2.37 2.96 0 10 9 0.95 3.23 0 -10 -9 0.62 3.20 0 10 -9 -2.23 3.29 0 -11 0 215.17 8.67 0 11 0 228.28 8.75 0 11 -1 119.52 5.74 0 11 1 106.42 5.62 0 -11 -1 103.70 5.26 0 11 -1 108.41 5.50 0 -11 1 117.42 5.74 0 11 -2 6.65 2.47 0 11 2 7.09 1.91 0 11 2 9.79 3.00 0 11 -2 7.82 2.63 0 11 3 84.27 4.58 0 11 -3 69.88 4.64 0 11 -3 79.22 4.66 0 11 3 79.81 4.94 0 11 -4 113.17 5.71 0 11 4 113.22 5.92 0 11 4 110.22 5.56 0 -11 4 111.33 6.16 0 -11 5 453.51 16.16 0 11 5 445.47 15.93 0 11 -5 461.62 15.82 0 11 5 434.57 15.55 0 11 6 49.49 4.49 0 -11 6 53.46 4.54 0 -11 -6 47.87 4.06 0 11 -6 54.87 4.36 0 11 7 0.57 3.03 0 -11 -7 0.27 2.76 0 11 -7 2.54 2.58 0 -11 7 0.60 2.98 0 11 8 132.63 7.37 0 -11 -8 133.67 7.11 0 -11 8 128.45 7.21 0 11 -8 127.20 7.08 0 -11 -9 21.97 3.88 0 11 9 28.06 4.23 0 -11 9 16.11 3.90 0 11 -9 26.85 4.16 0 12 0 163.31 7.29 0 12 -1 -3.41 2.66 0 12 1 -0.87 2.72 0 12 -1 1.95 2.53 0 12 -2 41.27 3.85 0 12 2 42.84 4.04 0 12 -2 45.22 3.97 0 12 -3 1.44 2.59 0 -12 3 5.78 2.92 0 12 -3 -0.92 2.57 0 -12 4 346.19 13.02 0 12 4 330.78 12.14 0 12 -4 333.32 12.41 0 12 4 328.74 12.57 0 12 -4 334.37 12.64 0 12 5 14.39 3.32 0 12 -5 14.10 3.04 0 12 5 13.25 2.88 0 -12 5 17.86 3.49 0 12 -6 82.05 5.24 0 -12 -6 89.46 5.17 0 12 6 73.06 5.42 0 -12 6 68.11 5.38 0 12 7 7.51 3.41 0 12 -7 14.16 3.22 0 -12 -7 12.51 3.21 0 -12 7 13.25 3.60 0 12 -8 50.95 4.77 0 12 8 58.03 5.12 0 -12 -8 54.40 4.78 0 -12 8 56.30 5.19 0 13 0 26.17 3.58 0 13 1 139.83 6.83 0 13 -1 141.17 6.89 0 13 -1 128.48 6.70 0 13 2 2.67 3.02 0 13 -2 7.34 2.95 0 13 -2 5.56 2.70 0 13 3 58.37 4.73 0 -13 3 67.51 4.98 0 13 -3 58.62 4.58 0 13 -3 54.88 4.61 0 13 4 17.00 3.38 0 -13 4 16.66 3.55 0 13 -4 10.02 3.22 0 13 -4 11.68 3.14 0 13 5 253.70 10.77 0 -13 5 261.80 11.13 0 13 -5 253.38 10.55 0 13 -5 271.60 10.91 0 13 6 1.51 3.30 0 -13 6 9.86 3.49 0 -13 -6 7.64 2.99 0 13 -6 11.57 3.18 0 13 -7 25.20 4.06 0 -13 -7 24.38 3.78 0 13 7 22.36 3.96 0 -13 7 27.13 4.33 0 14 0 353.01 13.25 0 14 -1 5.91 3.17 0 14 -1 5.95 3.05 0 -14 1 1.61 2.76 0 14 1 3.59 3.25 0 14 -2 21.65 3.45 0 14 -2 14.80 3.44 0 -14 2 27.70 3.71 0 14 2 20.13 3.81 0 14 3 2.41 3.28 0 14 -3 2.24 3.11 0 14 -3 3.49 3.08 0 -14 3 -1.21 3.03 0 14 -4 306.06 12.39 0 14 4 308.45 12.32 0 -14 4 325.77 12.80 0 14 -4 313.84 12.20 0 -14 5 19.02 3.98 0 14 -5 20.56 3.72 0 14 -5 16.85 3.72 0 14 5 24.91 4.02 0 14 6 0.32 3.33 0 14 -6 4.87 3.07 0 -14 6 7.32 3.78 0 14 -6 6.01 3.56 0 -15 0 2.96 2.86 0 15 0 0.55 3.27 0 -15 1 55.91 4.88 0 15 1 72.57 5.19 0 15 -1 63.85 4.98 0 15 -2 8.84 3.47 0 15 2 5.89 3.50 0 15 -2 7.86 3.16 0 -15 2 2.74 3.21 0 15 3 40.84 4.46 0 15 -3 46.32 4.33 0 15 -3 43.04 4.53 0 -15 3 39.76 4.57 0 15 4 52.66 4.70 0 15 -4 29.87 4.03 0 15 -4 35.82 4.31 0 -15 4 34.40 4.41 0 15 -5 88.04 5.84 0 -15 5 87.57 6.35 0 15 5 93.01 6.13 0 15 -5 77.58 5.86 0 16 0 141.41 7.51 0 -16 1 6.08 3.35 0 16 -1 7.39 3.33 0 16 1 5.31 3.66 0 16 2 14.03 4.00 0 16 -2 15.17 3.85 0 16 -2 19.21 3.91 0 -16 2 18.03 4.00 0 16 -3 31.75 4.29 0 -16 3 23.09 4.19 0 16 -3 27.92 4.36 0 16 3 24.52 4.37 0 16 -4 61.10 5.34 0 16 -4 50.57 5.18 0 16 4 48.99 4.92 0 -16 4 59.88 5.55 0 17 0 48.59 5.29 0 17 1 27.18 4.54 0 17 -1 24.45 4.43 0 -17 1 16.69 3.94 0 17 -2 14.27 3.99 0 17 2 5.36 3.94 0 -17 2 5.77 3.74 1 0 -12 -1.92 3.36 -1 0 12 -1.65 3.18 -1 0 11 4.20 2.87 1 0 -11 5.23 2.92 -1 0 10 0.54 2.53 -1 0 9 466.40 16.29 -1 0 8 5.19 2.40 -1 0 7 9.55 2.08 -1 0 6 0.06 0.97 1 0 -6 1.24 1.39 -1 0 6 0.44 1.69 -1 0 5 899.52 27.15 -1 0 5 870.83 26.32 1 0 -5 905.00 26.69 1 0 -4 1.41 1.28 -1 0 4 -0.09 1.29 -1 0 4 -0.60 0.94 -1 0 3 9991.44 290.12 1 0 -3 9999.00 290.06 -1 0 2 1.62 1.23 1 0 -2 1.77 1.23 -1 0 2 -0.25 1.07 -1 0 1 1115.44 30.82 1 0 -1 1015.37 30.64 -1 0 0 0.90 0.66 1 0 0 -0.31 0.41 -1 0 -1 1822.71 53.79 1 0 1 1825.08 53.81 -1 0 -1 1880.14 53.77 1 0 1 1842.06 53.79 -1 0 -2 0.17 1.03 -1 0 -2 0.16 1.04 -1 0 -2 0.97 1.03 1 0 2 1.11 1.27 1 0 2 -0.42 1.12 1 0 3 622.33 18.53 -1 0 -3 611.55 18.35 -1 0 -3 592.42 18.13 -1 0 -3 590.52 18.40 -1 0 -4 -0.42 1.49 1 0 4 0.23 1.60 -1 0 -4 0.99 1.11 -1 0 -4 0.18 1.35 1 0 5 485.97 15.87 -1 0 -5 492.60 15.73 -1 0 -6 2.05 1.88 1 0 6 -0.86 1.65 1 0 7 108.57 5.42 1 0 8 0.93 2.42 1 0 9 263.51 10.68 1 0 10 -0.88 2.80 -1 0 -10 0.29 2.93 1 0 11 5.48 3.28 -1 0 -11 1.27 3.23 1 1 -12 38.49 4.43 -1 -1 12 39.62 4.57 1 -1 -12 42.46 4.57 -1 1 12 37.64 4.35 -1 -1 11 10.23 3.05 -1 1 11 7.82 3.22 1 1 -11 8.47 3.04 -1 1 10 -1.63 2.52 1 1 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11.20 2.65 -5 7 -4 12.74 2.93 5 7 4 4.67 2.92 -5 7 -5 180.94 8.24 5 7 5 191.26 8.68 -5 7 -6 5.41 3.10 5 7 6 10.75 3.45 5 8 -11 2.47 3.37 -5 8 11 -0.33 3.35 5 8 -10 2.62 2.96 -5 8 10 1.24 3.19 5 8 -9 0.82 2.98 -5 8 9 -4.31 3.05 -5 -8 9 -0.27 3.11 5 8 -8 209.47 9.04 -5 -8 8 214.13 9.33 -5 -8 7 -3.18 3.18 5 8 -7 -0.73 2.74 -5 8 7 0.50 2.86 -5 -8 6 33.10 3.80 5 8 -6 41.45 3.77 -5 8 6 39.45 3.83 -5 8 5 25.02 3.37 5 8 -5 27.75 3.20 -5 -8 5 28.47 3.53 5 8 -5 31.56 2.90 5 8 -4 660.01 21.40 -5 -8 4 681.41 21.55 5 8 -4 616.26 20.68 -5 8 4 666.52 21.45 -5 8 4 658.71 20.85 -5 -8 3 135.04 6.13 5 8 -3 117.45 5.45 -5 8 3 116.13 6.04 -5 8 3 130.49 5.62 5 8 -3 135.23 6.18 5 8 -2 11.35 2.55 -5 8 2 12.80 2.78 -5 -8 2 8.25 2.40 -5 8 2 6.32 2.26 5 8 -1 -1.49 2.16 -5 8 1 2.14 2.39 -5 8 1 -2.01 2.12 -5 8 0 624.86 20.70 -5 8 0 652.74 20.91 5 8 0 622.06 20.92 5 8 1 0.24 2.46 -5 8 -1 1.66 2.44 5 8 2 9.02 2.89 -5 8 -2 9.01 2.54 5 8 3 -1.08 2.72 -5 8 -3 4.00 2.55 5 8 4 28.98 3.95 -5 8 -4 38.16 3.84 5 8 5 27.56 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4.11 -8 3 6 29.03 3.80 -8 3 5 6.67 2.45 8 3 -5 3.56 2.51 -8 -3 5 5.91 2.42 -8 -3 5 1.05 3.27 -8 3 4 52.46 4.07 -8 -3 4 60.86 4.27 -8 -3 4 64.16 4.89 8 3 -4 52.24 3.94 -8 3 3 34.44 3.61 8 3 -3 40.39 3.53 -8 -3 3 36.13 3.55 -8 -3 3 30.81 3.87 8 3 -2 4.04 2.45 -8 3 2 1.55 2.64 -8 -3 2 -0.52 2.49 -8 -3 2 0.73 3.05 -8 3 1 69.35 4.91 -8 -3 1 69.12 4.88 8 3 -1 70.63 4.47 -8 3 0 65.16 4.82 -8 -3 0 52.60 4.56 -8 3 0 65.64 4.70 -8 3 -1 43.83 4.23 -8 -3 -1 36.01 4.15 -8 3 -1 43.67 4.18 -8 -3 -2 3.64 2.85 -8 3 -2 -0.61 2.92 -8 -3 -2 -3.92 2.90 -8 3 -2 2.64 2.93 -8 3 -3 -2.55 3.27 -8 -3 -3 2.17 2.85 -8 3 -3 4.25 3.11 -8 -4 11 -2.73 3.76 8 4 -11 4.55 3.42 8 4 -10 1.83 3.10 -8 -4 10 2.96 3.72 8 4 -9 45.39 4.51 -8 -4 9 37.17 4.55 8 4 -8 94.74 5.83 -8 -4 8 83.38 5.89 -8 4 8 95.38 5.68 -8 -4 7 40.78 4.46 -8 4 7 39.15 4.12 8 4 -7 33.32 3.68 8 4 -6 4.43 2.61 -8 -4 6 -2.77 3.35 -8 4 5 3.11 2.27 8 4 -5 1.64 2.43 -8 -4 5 1.43 2.60 -8 -4 5 2.40 3.31 -8 -4 4 36.63 4.14 -8 4 4 34.73 3.49 8 4 -4 34.50 3.50 -8 -4 4 45.56 3.90 -8 4 3 62.57 4.47 -8 -4 3 62.21 4.59 -8 -4 3 75.34 5.11 8 4 -3 62.81 4.35 8 4 -2 2.28 2.44 -8 4 2 0.53 2.59 -8 -4 2 5.37 2.75 -8 -4 2 -1.97 3.03 8 4 -1 32.76 3.43 -8 4 1 26.56 3.60 -8 -4 1 33.51 3.71 -8 4 1 33.02 3.68 -8 -4 1 30.74 3.66 -8 4 0 62.67 4.92 -8 -4 0 61.51 4.76 -8 4 0 54.41 4.64 8 4 0 59.70 4.45 8 4 1 43.36 3.93 -8 4 -1 40.33 4.23 -8 -4 -1 53.86 4.59 -8 4 -1 42.10 4.37 -8 -4 -2 1.24 2.87 -8 4 -2 -3.34 2.99 -8 -4 -3 8.86 3.27 -8 4 -3 4.71 3.23 8 5 -10 -2.82 3.24 -8 -5 10 -0.34 3.70 8 5 -9 9.87 3.38 -8 -5 9 15.19 3.89 8 5 -8 179.13 8.29 -8 -5 8 171.31 8.63 8 5 -7 7.01 3.10 -8 -5 7 12.30 3.64 -8 5 7 1.76 2.93 -8 -5 6 5.35 3.40 8 5 -6 11.04 2.95 -8 5 5 13.50 2.77 8 5 -5 19.42 3.27 -8 -5 5 23.11 3.91 -8 -5 5 19.76 3.17 -8 5 4 118.87 6.21 -8 -5 4 130.71 6.56 -8 -5 4 117.05 6.62 8 5 -4 130.91 6.47 -8 -5 3 23.97 3.77 -8 5 3 23.68 3.33 8 5 -3 22.33 3.24 -8 -5 3 26.24 3.59 8 5 -2 21.05 3.05 -8 5 2 17.16 3.20 -8 -5 2 23.79 3.53 -8 -5 2 17.25 3.48 -8 5 2 23.23 3.42 8 5 -1 1.74 2.52 -8 -5 1 0.24 2.94 -8 -5 1 2.31 2.84 -8 5 1 -1.12 2.61 -8 -5 0 167.91 8.10 -8 5 0 156.80 7.85 8 5 0 169.72 7.82 8 5 1 12.78 3.01 -8 -5 -1 7.10 3.21 -8 5 -1 9.64 3.34 8 5 2 3.92 2.86 -8 -5 -2 9.22 3.35 -8 5 -2 8.76 3.30 -8 -5 -3 5.22 3.27 -8 5 -3 4.55 3.22 8 6 -10 -2.26 3.45 -8 -6 10 1.39 3.83 8 6 -9 77.35 5.50 -8 -6 9 76.66 5.84 8 6 -8 34.13 4.04 -8 -6 8 29.07 4.36 8 6 -7 82.53 5.36 -8 -6 7 73.39 5.63 8 6 -6 4.28 2.76 -8 -6 6 3.72 3.48 8 6 -5 89.47 5.47 -8 -6 5 95.73 5.97 -8 6 4 30.11 3.61 8 6 -4 44.05 4.04 -8 -6 4 40.84 4.29 -8 6 3 240.12 10.11 -8 -6 3 262.77 10.57 -8 -6 3 255.97 10.30 8 6 -3 246.65 10.16 8 6 -2 -0.51 2.64 -8 -6 2 4.12 3.10 -8 6 2 4.70 2.78 -8 -6 2 2.46 2.95 8 6 -1 49.26 4.38 -8 -6 1 61.97 4.93 -8 6 1 53.89 4.58 8 6 0 2.19 2.84 -8 -6 0 3.47 3.21 -8 6 0 2.69 2.93 -8 -6 -1 142.57 7.44 -8 6 -1 131.50 7.19 8 6 1 128.52 6.97 8 6 2 1.18 3.03 -8 -6 -2 5.62 3.36 -8 6 -2 8.08 3.37 8 6 3 15.87 3.72 -8 -6 -3 27.56 4.13 -8 6 -3 18.14 3.74 -8 -7 10 2.85 3.83 8 7 -10 -0.67 3.43 8 7 -9 5.72 3.31 -8 -7 9 0.69 3.80 8 7 -8 190.71 8.88 -8 -7 8 188.28 9.21 8 7 -7 1.74 2.98 -8 -7 7 2.15 3.57 8 7 -6 0.28 2.94 -8 -7 6 2.05 3.37 8 7 -5 3.27 3.03 -8 -7 5 3.07 3.41 -8 7 4 289.11 11.18 -8 -7 4 306.63 11.66 8 7 -4 268.56 11.36 8 7 -3 13.54 3.14 -8 -7 3 15.19 3.61 8 7 -2 15.25 3.24 -8 7 2 13.86 3.15 8 7 -1 6.15 2.89 -8 7 1 10.29 3.13 -8 7 0 98.74 6.16 8 7 0 99.37 6.02 8 7 1 3.88 2.97 -8 7 -1 0.96 3.00 8 7 2 0.31 3.26 -8 7 -2 2.33 3.27 -8 -8 9 83.59 6.21 8 8 -9 71.34 5.59 8 8 -8 2.80 3.26 -8 -8 8 -1.34 3.58 8 8 -7 17.34 3.60 -8 -8 7 17.51 4.07 8 8 -6 2.89 2.91 -8 -8 6 3.89 3.49 8 8 -5 2.86 2.96 -8 -8 5 0.57 3.13 8 8 -4 36.91 4.09 -8 -8 4 28.91 3.98 -8 8 3 81.53 5.29 8 8 -3 81.29 5.36 8 8 -2 4.32 2.98 -8 8 2 3.76 2.90 8 8 -1 5.32 3.16 -8 8 1 10.26 3.17 8 8 0 1.22 3.01 -8 8 0 0.31 2.96 8 8 1 67.20 5.35 -8 8 -1 78.29 5.59 8 8 2 3.94 3.35 -8 8 -2 -0.69 3.28 8 9 -8 240.39 10.60 -8 -9 8 245.56 11.04 8 9 -7 12.97 3.50 -8 -9 7 6.19 3.79 8 9 -6 0.30 2.91 -8 -9 6 0.62 3.46 8 9 -5 10.83 3.45 -8 -9 5 5.22 3.42 -8 -9 4 167.48 8.09 8 9 -4 164.71 8.11 8 9 -3 31.43 3.97 -8 9 3 31.75 3.85 8 9 -2 7.57 3.09 -8 9 2 4.14 2.88 8 9 -1 -1.87 3.04 -8 9 1 3.09 3.11 -8 9 0 110.59 6.40 8 9 0 78.77 5.99 8 9 1 11.23 3.63 -8 9 -1 7.78 3.46 8 10 -7 18.48 3.79 -8 -10 7 16.28 4.17 8 10 -6 -1.89 3.23 -8 -10 6 0.63 3.47 8 10 -5 9.75 3.41 -8 -10 5 15.50 3.78 8 10 -4 98.03 6.12 8 10 -3 19.68 3.66 -8 10 3 12.12 3.17 8 10 -2 3.49 3.14 -8 10 2 6.34 3.19 8 10 -1 7.52 3.43 -8 10 1 10.78 3.42 8 10 0 13.73 3.65 -8 10 0 12.27 3.56 8 11 -6 4.93 3.40 -8 -11 6 -1.92 3.62 8 11 -5 31.75 4.28 8 11 -4 44.27 4.63 8 11 -3 127.19 7.25 8 11 -2 12.63 3.73 -8 11 2 14.80 3.43 9 0 -10 -2.00 3.02 -9 0 10 9.13 3.80 9 0 -9 70.12 5.04 -9 0 9 80.47 5.82 -9 0 8 6.99 3.80 -9 0 7 356.63 13.83 -9 0 6 0.59 3.26 -9 0 5 333.41 12.18 -9 0 5 303.62 12.57 -9 0 4 1.32 2.68 -9 0 3 215.78 9.60 -9 0 3 235.24 9.68 -9 0 2 2.89 2.86 -9 0 2 -0.58 2.71 -9 0 1 48.68 4.45 -9 0 1 39.63 4.19 -9 0 0 3.97 3.13 -9 0 0 -1.26 3.02 -9 0 -1 58.53 5.09 -9 0 -1 62.95 5.14 -9 0 -2 -2.56 3.12 -9 0 -2 -0.67 3.27 9 1 -10 19.05 3.76 -9 -1 10 11.93 3.91 -9 1 10 16.65 3.94 9 1 -9 6.06 3.06 -9 1 9 9.43 3.66 9 1 -8 63.91 4.92 -9 -1 8 73.53 5.64 -9 1 8 82.88 5.69 9 1 -7 54.21 4.19 -9 1 7 54.44 4.94 -9 -1 7 50.61 4.97 -9 1 6 3.49 3.30 -9 -1 6 6.78 3.58 -9 -1 5 5.81 2.66 -9 1 5 6.86 3.43 -9 -1 5 2.32 3.43 -9 -1 4 206.88 8.86 -9 -1 4 186.39 8.98 -9 1 3 5.87 2.96 -9 -1 3 5.59 2.70 -9 -1 2 2.90 2.85 -9 1 2 1.73 2.81 -9 -1 2 1.17 2.71 -9 1 1 5.95 3.00 -9 -1 1 3.04 2.96 -9 -1 0 63.63 5.10 -9 1 0 67.94 5.14 -9 -1 0 70.26 5.28 -9 -1 -1 9.33 3.24 -9 1 -1 12.04 3.35 -9 -1 -1 2.60 2.93 -9 -1 -2 -1.90 3.30 -9 1 -2 -0.65 3.29 -9 -1 -2 4.00 3.14 -9 1 -2 1.67 3.05 9 2 -10 9.35 3.59 -9 -2 10 8.60 3.86 9 2 -9 7.14 3.21 -9 2 9 12.00 3.67 -9 -2 9 13.46 3.96 -9 -2 8 11.59 4.00 9 2 -8 24.63 3.73 -9 2 8 23.19 4.04 9 2 -7 3.80 2.66 -9 -2 7 8.86 3.73 -9 2 7 3.21 3.50 -9 2 6 6.65 3.47 9 2 -6 7.64 2.70 -9 -2 6 10.08 3.63 -9 2 5 45.67 4.08 9 2 -5 30.87 3.37 -9 -2 5 44.97 4.67 -9 -2 5 41.85 3.91 -9 2 4 18.85 3.32 -9 -2 4 11.76 3.64 -9 -2 4 20.43 3.32 -9 -2 3 92.72 6.03 -9 2 3 104.44 6.00 -9 -2 3 100.47 5.88 -9 2 2 8.41 3.03 -9 -2 2 2.06 2.70 -9 2 1 3.31 2.97 -9 -2 1 1.83 3.05 -9 -2 0 22.81 3.83 -9 2 0 19.35 3.72 -9 -2 0 20.22 3.65 -9 -2 -1 99.81 6.22 -9 2 -1 101.32 6.32 -9 -2 -1 99.07 6.31 -9 -2 -2 4.09 3.26 -9 2 -2 -3.32 3.24 -9 -2 -2 -0.33 3.06 -9 2 -2 5.37 3.25 9 3 -10 3.42 3.31 -9 -3 10 8.80 3.89 9 3 -9 1.49 3.17 -9 3 9 -2.34 3.51 -9 -3 9 4.58 3.71 -9 -3 8 21.30 4.15 -9 3 8 17.72 3.90 9 3 -8 22.12 3.59 9 3 -7 0.79 2.74 -9 -3 7 4.65 3.74 -9 3 7 2.32 3.31 -9 3 6 12.84 2.98 9 3 -6 14.02 2.92 -9 3 6 11.17 3.54 -9 -3 6 18.90 3.81 -9 -3 5 38.94 4.46 -9 3 5 31.51 3.62 9 3 -5 24.84 3.39 -9 -3 5 28.58 3.63 -9 3 4 227.24 9.49 -9 -3 4 215.05 9.45 -9 -3 4 228.59 9.91 9 3 -4 217.55 9.18 -9 3 3 31.50 3.85 -9 -3 3 29.10 4.24 -9 -3 3 37.93 4.05 -9 3 2 4.11 2.97 -9 -3 2 -0.28 3.38 -9 -3 2 6.83 2.95 -9 3 1 4.28 3.00 -9 -3 1 3.08 2.95 -9 3 0 49.20 4.60 -9 -3 0 54.47 4.85 -9 3 -1 28.26 4.09 -9 -3 -1 23.94 3.91 -9 3 -1 31.37 4.05 -9 3 -2 2.37 3.27 -9 -3 -2 1.01 3.10 -9 3 -2 3.57 3.28 9 4 -10 2.57 3.48 -9 -4 10 0.70 3.85 9 4 -9 10.71 3.47 -9 -4 9 12.74 4.14 9 4 -8 16.82 3.43 -9 4 8 21.87 4.02 -9 -4 8 17.43 4.11 -9 -4 7 -2.51 3.62 9 4 -7 3.85 2.87 -9 4 7 0.29 3.42 9 4 -6 3.40 2.69 -9 -4 6 2.45 3.62 -9 4 5 13.67 3.05 9 4 -5 18.84 3.11 -9 -4 5 17.92 3.23 -9 -4 5 21.80 4.02 -9 4 4 200.10 8.67 -9 -4 4 201.20 8.75 -9 -4 4 187.65 8.88 9 4 -4 178.76 8.31 -9 4 3 30.21 3.65 9 4 -3 28.72 3.39 -9 -4 3 20.00 3.44 -9 -4 3 20.08 3.96 9 4 -2 -0.50 2.63 -9 4 2 1.49 2.91 -9 -4 2 -0.28 3.20 -9 -4 2 5.49 3.03 -9 4 1 2.18 3.11 -9 -4 1 2.52 3.05 -9 -4 1 -1.09 3.19 -9 4 0 35.66 4.31 -9 -4 0 44.56 4.52 -9 4 0 36.09 4.30 -9 4 -1 40.05 4.60 -9 -4 -1 32.51 4.26 -9 4 -1 50.09 4.76 9 5 -9 19.19 3.97 -9 -5 9 29.09 4.66 9 5 -8 42.50 4.29 -9 -5 8 36.57 4.76 -9 5 7 6.84 3.50 9 5 -7 6.27 3.09 -9 -5 7 12.41 3.83 9 5 -6 3.56 2.78 -9 -5 6 4.94 3.55 -9 5 5 77.77 5.01 9 5 -5 54.90 4.65 -9 -5 5 71.35 5.09 -9 -5 5 78.74 5.68 -9 5 4 24.73 3.61 9 5 -4 29.17 3.75 -9 -5 4 29.55 3.78 -9 -5 4 23.39 4.06 -9 5 3 94.58 5.79 -9 -5 3 105.70 6.16 -9 -5 3 94.54 6.08 9 5 -3 87.71 5.67 9 5 -2 2.13 2.84 -9 5 2 -2.43 3.11 -9 -5 2 4.73 3.14 -9 -5 2 1.11 3.39 9 5 -1 17.23 3.33 -9 5 1 10.16 3.28 -9 -5 1 16.23 3.59 -9 5 1 12.25 3.45 -9 5 0 28.86 4.16 -9 -5 0 36.45 4.39 -9 5 0 31.42 4.14 -9 5 -1 70.10 5.58 -9 -5 -1 70.20 5.63 -9 5 -1 79.72 5.70 9 6 -9 6.78 3.32 -9 -6 9 8.10 4.10 9 6 -8 173.08 8.50 -9 -6 8 182.67 9.03 -9 6 7 7.06 3.41 9 6 -7 7.39 3.23 -9 -6 7 16.78 3.90 -9 -6 6 27.44 4.28 9 6 -6 28.89 3.86 9 6 -5 0.85 2.82 -9 -6 5 4.23 3.58 -9 6 4 267.77 10.86 -9 -6 4 255.64 11.05 9 6 -4 271.80 10.96 9 6 -3 1.68 2.92 -9 6 3 2.36 2.81 -9 -6 3 4.12 3.25 -9 -6 3 1.13 3.40 9 6 -2 7.05 3.12 -9 6 2 2.80 2.94 -9 -6 2 7.56 3.42 9 6 -1 -1.16 2.91 -9 6 1 6.15 3.13 -9 -6 1 7.14 3.47 -9 6 1 3.86 3.11 -9 6 0 203.75 9.71 -9 -6 0 224.00 10.02 -9 6 0 197.51 9.49 9 6 0 208.10 9.31 9 7 -8 13.38 3.45 -9 -7 8 6.19 3.85 9 7 -7 46.90 4.59 -9 -7 7 54.01 5.14 9 7 -6 1.80 2.99 -9 -7 6 1.58 3.59 -9 -7 5 55.62 5.07 9 7 -5 51.84 4.61 -9 7 4 4.26 2.98 9 7 -4 1.77 2.87 9 7 -3 38.48 4.28 -9 7 3 36.73 4.16 9 7 -2 5.35 3.08 -9 7 2 2.52 3.17 -9 7 2 -0.32 3.09 9 7 -1 6.71 3.35 -9 7 1 0.66 3.17 9 7 0 4.99 3.31 -9 7 0 7.47 3.53 9 8 -7 16.16 3.72 -9 -8 7 13.06 4.17 9 8 -6 5.01 3.21 -9 -8 6 9.63 3.85 9 8 -5 7.78 3.38 -9 -8 5 9.81 3.78 -9 8 4 87.35 5.78 -9 -8 4 100.09 6.30 9 8 -4 96.23 6.07 9 8 -3 2.77 3.03 -9 8 3 4.28 2.98 9 8 -2 1.56 3.16 -9 8 2 0.32 3.12 9 8 -1 2.25 3.08 -9 8 1 -0.34 3.17 9 9 -6 5.56 3.45 -9 -9 6 6.18 3.74 9 9 -5 28.30 4.15 -9 -9 5 30.46 4.43 9 9 -4 16.45 3.73 9 9 -3 48.05 4.63 9 9 -2 -0.66 3.25 -9 9 2 4.61 3.36 -10 0 9 4.39 3.98 -10 0 8 404.19 15.58 -10 0 7 4.59 4.02 -10 0 6 21.78 4.28 -10 0 5 -0.57 2.72 -10 0 5 2.25 3.66 -10 0 4 247.21 10.55 -10 0 3 4.11 3.10 -10 0 3 -3.15 3.16 -10 0 2 4.86 3.25 -10 0 2 0.33 2.99 -10 0 1 2.66 3.36 -10 0 1 3.05 3.36 -10 -1 9 40.38 5.15 -10 1 9 51.81 5.32 -10 -1 8 34.15 4.82 -10 1 8 20.92 4.32 -10 1 7 40.42 4.96 -10 -1 7 48.31 5.17 -10 1 6 -1.94 3.70 -10 -1 6 -2.28 3.66 -10 -1 5 12.37 3.04 -10 1 5 14.04 3.17 -10 1 5 9.59 3.80 -10 -1 5 13.23 3.94 -10 1 4 5.51 3.32 -10 -1 4 10.81 3.88 -10 -1 4 8.46 3.27 -10 1 4 7.82 3.08 -10 -1 3 35.03 4.17 -10 1 3 33.33 4.11 -10 1 2 20.43 3.84 -10 -1 2 18.37 3.62 -10 1 2 19.30 3.71 -10 -1 1 4.65 3.54 -10 1 1 -0.33 3.24 -10 -1 1 3.74 3.35 -10 1 1 1.36 3.04 -10 -2 9 29.84 4.74 10 2 -9 22.90 3.87 -10 2 9 32.80 4.67 -10 -2 8 122.45 7.54 -10 2 8 135.25 7.70 -10 -2 7 2.00 3.68 -10 2 7 4.87 3.75 -10 2 6 -3.55 3.60 -10 -2 6 -3.26 3.58 -10 2 5 6.19 3.10 -10 -2 5 4.20 3.68 -10 -2 5 3.77 2.85 -10 2 4 87.98 5.85 -10 -2 4 103.89 6.10 -10 -2 4 90.54 6.39 -10 2 3 11.03 3.45 -10 -2 3 5.97 3.53 -10 -2 3 10.78 3.37 -10 2 2 5.53 3.28 -10 -2 2 4.28 3.29 -10 2 1 -4.69 3.31 -10 -2 1 1.70 3.26 -10 -3 8 71.71 6.15 10 3 -8 58.47 4.90 -10 3 8 58.97 5.46 10 3 -7 51.23 4.56 -10 -3 7 64.38 5.62 -10 3 7 55.88 5.35 -10 -3 6 4.27 3.60 -10 3 6 -1.92 3.66 -10 3 5 2.94 2.84 -10 -3 5 4.20 3.73 -10 -3 5 -1.78 2.92 -10 3 4 43.94 4.48 -10 -3 4 43.01 4.45 -10 -3 4 40.50 4.85 -10 3 3 27.81 3.91 -10 -3 3 35.48 4.58 -10 -3 3 24.41 3.89 -10 3 2 -3.93 3.26 -10 -3 2 3.09 3.50 -10 -3 2 6.65 3.19 -10 3 1 1.69 3.27 -10 -3 1 2.40 3.09 -10 -4 8 52.22 5.48 10 4 -8 54.05 5.01 -10 4 8 57.98 5.35 10 4 -7 47.51 4.51 -10 -4 7 63.72 5.60 -10 4 7 50.36 5.23 10 4 -6 0.28 2.96 -10 -4 6 7.66 4.04 -10 4 5 5.86 2.97 -10 -4 5 6.73 3.06 -10 -4 5 4.20 3.79 -10 4 4 36.66 4.25 -10 -4 4 34.31 4.71 -10 -4 4 36.79 4.30 -10 4 3 25.51 3.91 -10 -4 3 34.55 4.27 -10 -4 3 19.72 4.16 -10 -4 2 -0.31 3.75 -10 4 2 -4.98 3.32 -10 -4 2 -2.04 3.09 -10 -5 7 9.61 4.02 -10 5 7 0.96 3.71 10 5 -7 1.50 3.13 10 5 -6 -2.06 3.09 -10 -5 6 8.05 4.04 -10 5 5 0.88 3.04 10 5 -5 2.62 2.87 -10 -5 5 7.63 3.27 -10 -5 5 5.55 4.00 -10 5 4 138.08 7.47 -10 -5 4 148.67 7.79 -10 -5 4 143.27 7.81 10 5 -4 140.02 7.32 -10 -5 3 20.20 4.07 -10 5 3 22.57 3.82 -10 -5 3 26.15 4.00 -10 5 2 3.70 3.23 -10 -5 2 2.44 3.33 -10 -6 6 -1.01 3.75 10 6 -6 3.39 3.20 10 6 -5 24.75 3.90 -10 -6 5 21.98 4.56 -10 6 4 1.87 2.98 10 6 -4 -0.30 3.00 -10 -6 4 3.83 3.83 -10 6 3 141.74 7.67 -10 -6 3 150.71 7.94 10 6 -3 128.50 7.21 0 0 0 0.00 0.00 TITL 181115_pyterpy_a_CoCl_A in P2/n REM P2/n (#13 in standard setting) CELL 0.71073 8.678878 13.828517 10.256199 90.0000 113.3324 90.0000 ZERR 2.00 0.000474 0.000470 0.000554 0.0000 0.0065 0.0000 LATT 1 SYMM -x+1/2, y,-z+1/2 SFAC C H N Cl Co UNIT 44.00 28.00 8.00 4.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 92728 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.075 _oxdiff_exptl_absorpt_empirical_full_min 0.910 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 0.7500 0.71254(3) 0.2500 0.01745(12) Uani 1 2 d S T P . . Cl1 Cl 0.73769(6) 0.71517(4) 0.48357(5) 0.02369(14) Uani 1 1 d . . . . . N2 N 0.7500 0.56360(15) 0.2500 0.0165(5) Uani 1 2 d S T P . . N1 N 0.4856(2) 0.67562(12) 0.15787(18) 0.0186(4) Uani 1 1 d . . . . . N3 N 0.7500 -0.13140(16) 0.2500 0.0226(6) Uani 1 2 d S T P . . C6 C 0.6034(2) 0.51611(13) 0.1998(2) 0.0168(4) Uani 1 1 d . . . . . C5 C 0.4530(2) 0.57945(13) 0.1487(2) 0.0170(4) Uani 1 1 d . . . . . C4 C 0.2904(3) 0.54368(15) 0.0958(2) 0.0221(5) Uani 1 1 d . . . . . H4 H 0.2705 0.4760 0.0886 0.027 Uiso 1 1 calc R U . . . C8 C 0.7500 0.36523(19) 0.2500 0.0195(6) Uani 1 2 d S T P . . C7 C 0.5981(3) 0.41556(14) 0.1981(2) 0.0191(4) Uani 1 1 d . . . . . H7 H 0.4940 0.3821 0.1626 0.023 Uiso 1 1 calc R U . . . C3 C 0.1574(3) 0.60844(15) 0.0535(2) 0.0252(5) Uani 1 1 d . . . . . H3 H 0.0450 0.5855 0.0181 0.030 Uiso 1 1 calc R U . . . C9 C 0.7500 0.2608(2) 0.2500 0.0233(7) Uani 1 2 d S T P . . C2 C 0.1901(3) 0.70655(15) 0.0634(2) 0.0247(5) Uani 1 1 d . . . . . H2 H 0.1010 0.7522 0.0351 0.030 Uiso 1 1 calc R U . . . C11 C 0.7500 0.0714(2) 0.2500 0.0252(7) Uani 1 2 d S T P . . C1 C 0.3555(3) 0.73672(15) 0.1154(2) 0.0224(5) Uani 1 1 d . . . . . H1 H 0.3778 0.8042 0.1213 0.027 Uiso 1 1 calc R U . . . C10 C 0.7500 0.1747(2) 0.2500 0.0274(7) Uani 1 2 d S T P A . C14 C 0.8302(7) 0.0194(3) 0.1797(6) 0.0377(12) Uani 0.5 1 d . . P A 1 H14 H 0.8881 0.0521 0.1311 0.045 Uiso 0.5 1 calc R U P A 1 C12 C 0.6579(6) 0.0183(3) 0.1280(5) 0.0298(11) Uani 0.5 1 d . . P A 2 H12 H 0.5905 0.0507 0.0428 0.036 Uiso 0.5 1 calc R U P A 2 C13 C 0.6649(6) -0.0815(3) 0.1315(5) 0.0286(10) Uani 0.5 1 d . . P A 2 H13 H 0.6068 -0.1161 0.0460 0.034 Uiso 0.5 1 calc R U P A 2 C15 C 0.8252(6) -0.0802(3) 0.1809(5) 0.0323(11) Uani 0.5 1 d . . P A 1 H15 H 0.8782 -0.1146 0.1298 0.039 Uiso 0.5 1 calc R U P A 1 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 0.0171(2) 0.00771(19) 0.0271(2) 0.000 0.00831(17) 0.000 Cl1 0.0245(3) 0.0198(3) 0.0273(3) 0.0030(2) 0.0109(2) 0.0034(2) N2 0.0186(12) 0.0095(11) 0.0223(13) 0.000 0.0090(10) 0.000 N1 0.0192(9) 0.0125(8) 0.0239(9) 0.0001(7) 0.0082(8) 0.0002(7) N3 0.0287(14) 0.0113(12) 0.0284(14) 0.000 0.0120(12) 0.000 C6 0.0194(10) 0.0122(9) 0.0198(10) -0.0014(8) 0.0088(9) -0.0013(8) C5 0.0186(10) 0.0130(9) 0.0209(11) -0.0007(8) 0.0094(9) -0.0007(8) C4 0.0219(11) 0.0159(10) 0.0290(12) -0.0024(9) 0.0107(10) -0.0038(9) C8 0.0281(16) 0.0083(13) 0.0209(15) 0.000 0.0083(13) 0.000 C7 0.0216(11) 0.0129(10) 0.0220(11) -0.0005(8) 0.0078(9) -0.0034(8) C3 0.0173(10) 0.0265(11) 0.0312(13) -0.0029(9) 0.0088(10) -0.0038(9) C9 0.0272(16) 0.0150(15) 0.0269(16) 0.000 0.0099(14) 0.000 C2 0.0202(11) 0.0237(11) 0.0305(12) 0.0025(9) 0.0102(10) 0.0070(9) C11 0.0308(17) 0.0112(14) 0.0336(18) 0.000 0.0129(15) 0.000 C1 0.0236(11) 0.0137(10) 0.0302(12) 0.0025(8) 0.0110(10) 0.0038(8) C10 0.0346(18) 0.0156(15) 0.0315(18) 0.000 0.0126(15) 0.000 C14 0.064(4) 0.013(2) 0.050(3) 0.001(2) 0.038(3) -0.003(2) C12 0.039(3) 0.017(2) 0.029(3) 0.0049(18) 0.008(2) 0.006(2) C13 0.039(3) 0.014(2) 0.029(3) -0.0026(18) 0.010(2) -0.0043(19) C15 0.044(3) 0.015(2) 0.048(3) -0.002(2) 0.028(3) 0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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' 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 Cl1 Co1 Cl1 178.29(3) 2_655 . ? N2 Co1 Cl1 90.855(15) . . ? N2 Co1 Cl1 90.855(15) . 2_655 ? N2 Co1 N1 76.38(4) . 2_655 ? N2 Co1 N1 76.38(4) . . ? N2 Co1 N3 180.0 . 1_565 ? N1 Co1 Cl1 91.49(5) . 2_655 ? N1 Co1 Cl1 88.91(5) 2_655 2_655 ? N1 Co1 Cl1 91.49(5) 2_655 . ? N1 Co1 Cl1 88.91(5) . . ? N1 Co1 N1 152.76(9) 2_655 . ? N3 Co1 Cl1 89.145(15) 1_565 2_655 ? N3 Co1 Cl1 89.145(15) 1_565 . ? N3 Co1 N1 103.62(4) 1_565 2_655 ? N3 Co1 N1 103.62(4) 1_565 . ? C6 N2 Co1 119.35(11) 2_655 . ? C6 N2 Co1 119.35(11) . . ? C6 N2 C6 121.3(2) 2_655 . ? C5 N1 Co1 114.65(13) . . ? C1 N1 Co1 127.19(14) . . ? C1 N1 C5 118.11(17) . . ? C13 N3 Co1 121.1(2) . 1_545 ? C13 N3 Co1 121.1(2) 2_655 1_545 ? C13 N3 C13 117.8(4) . 2_655 ? C15 N3 Co1 121.9(2) 2_655 1_545 ? C15 N3 Co1 121.9(2) . 1_545 ? C15 N3 C15 116.2(4) 2_655 . ? N2 C6 C5 114.50(16) . . ? N2 C6 C7 121.11(18) . . ? C7 C6 C5 124.38(18) . . ? N1 C5 C6 115.10(16) . . ? N1 C5 C4 121.95(18) . . ? C4 C5 C6 122.95(17) . . ? C5 C4 H4 120.5 . . ? C5 C4 C3 118.92(18) . . ? C3 C4 H4 120.5 . . ? C7 C8 C7 120.2(2) 2_655 . ? C7 C8 C9 119.89(12) . . ? C7 C8 C9 119.89(12) 2_655 . ? C6 C7 C8 118.13(19) . . ? C6 C7 H7 120.9 . . ? C8 C7 H7 120.9 . . ? C4 C3 H3 120.3 . . ? C2 C3 C4 119.31(19) . . ? C2 C3 H3 120.3 . . ? C10 C9 C8 180.0 . . ? C3 C2 H2 120.8 . . ? C3 C2 C1 118.4(2) . . ? C1 C2 H2 120.8 . . ? C14 C11 C10 121.3(2) . . ? C14 C11 C10 121.3(2) 2_655 . ? C14 C11 C14 117.5(4) 2_655 . ? C12 C11 C10 121.7(2) 2_655 . ? C12 C11 C10 121.7(2) . . ? C12 C11 C12 116.6(4) . 2_655 ? N1 C1 C2 123.27(19) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? C9 C10 C11 180.0 . . ? C11 C14 H14 120.3 . . ? C15 C14 C11 119.3(4) . . ? C15 C14 H14 120.3 . . ? C11 C12 H12 120.0 . . ? C13 C12 C11 119.9(4) . . ? C13 C12 H12 120.0 . . ? N3 C13 C12 122.8(4) . . ? N3 C13 H13 118.6 . . ? C12 C13 H13 118.6 . . ? N3 C15 C14 123.8(4) . . ? N3 C15 H15 118.1 . . ? C14 C15 H15 118.1 . . ? 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 Co1 Cl1 2.4400(5) 2_655 ? Co1 Cl1 2.4401(5) . ? Co1 N2 2.060(2) . ? Co1 N1 2.1685(16) . ? Co1 N1 2.1685(16) 2_655 ? Co1 N3 2.158(2) 1_565 ? N2 C6 1.340(2) . ? N2 C6 1.340(2) 2_655 ? N1 C5 1.355(2) . ? N1 C1 1.338(2) . ? N3 Co1 2.158(2) 1_545 ? N3 C13 1.337(5) 2_655 ? N3 C13 1.337(5) . ? N3 C15 1.340(5) . ? N3 C15 1.340(5) 2_655 ? C6 C5 1.485(3) . ? C6 C7 1.391(3) . ? C5 C4 1.387(3) . ? C4 H4 0.9500 . ? C4 C3 1.388(3) . ? C8 C7 1.397(2) 2_655 ? C8 C7 1.397(2) . ? C8 C9 1.444(4) . ? C7 H7 0.9500 . ? C3 H3 0.9500 . ? C3 C2 1.382(3) . ? C9 C10 1.191(4) . ? C2 H2 0.9500 . ? C2 C1 1.383(3) . ? C11 C10 1.428(4) . ? C11 C14 1.386(5) 2_655 ? C11 C14 1.386(5) . ? C11 C12 1.397(5) 2_655 ? C11 C12 1.397(5) . ? C1 H1 0.9500 . ? C14 H14 0.9500 . ? C14 C15 1.378(6) . ? C12 H12 0.9500 . ? C12 C13 1.381(6) . ? C13 H13 0.9500 . ? C15 H15 0.9500 . ? 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 Co1 N2 C6 C5 -0.21(19) . . . . ? Co1 N2 C6 C7 -179.92(14) . . . . ? Co1 N1 C5 C6 -1.5(2) . . . . ? Co1 N1 C5 C4 178.30(15) . . . . ? Co1 N1 C1 C2 -177.02(16) . . . . ? Co1 N3 C13 C12 178.1(3) 1_545 . . . ? Co1 N3 C15 C14 -179.1(4) 1_545 . . . ? N2 C6 C5 N1 1.1(2) . . . . ? N2 C6 C5 C4 -178.62(17) . . . . ? N2 C6 C7 C8 -0.2(3) . . . . ? N1 C5 C4 C3 -1.2(3) . . . . ? C6 N2 C6 C5 179.79(19) 2_655 . . . ? C6 N2 C6 C7 0.08(14) 2_655 . . . ? C6 C5 C4 C3 178.5(2) . . . . ? C5 N1 C1 C2 0.3(3) . . . . ? C5 C6 C7 C8 -179.83(16) . . . . ? C5 C4 C3 C2 0.9(3) . . . . ? C4 C3 C2 C1 0.0(3) . . . . ? C7 C6 C5 N1 -179.18(18) . . . . ? C7 C6 C5 C4 1.1(3) . . . . ? C7 C8 C7 C6 0.08(13) 2_655 . . . ? C3 C2 C1 N1 -0.6(3) . . . . ? C9 C8 C7 C6 -179.92(13) . . . . ? C11 C14 C15 N3 -1.8(8) . . . . ? C11 C12 C13 N3 3.8(7) . . . . ? C1 N1 C5 C6 -179.10(17) . . . . ? C1 N1 C5 C4 0.7(3) . . . . ? C10 C11 C14 C15 -179.2(4) . . . . ? C10 C11 C12 C13 178.2(3) . . . . ? C14 C11 C14 C15 0.8(4) 2_655 . . . ? C12 C11 C12 C13 -1.8(3) 2_655 . . . ? C13 N3 C13 C12 -1.9(3) 2_655 . . . ? C15 N3 C15 C14 0.9(4) 2_655 . . . ?