#------------------------------------------------------------------------------ #$Date: 2025-04-05 14:45:22 +0300 (Sat, 05 Apr 2025) $ #$Revision: 299192 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300755.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300755 loop_ _publ_author_name 'Biehler, Erik' 'Pagola, Silvina' 'Stam, Daniel' 'Merkelbach, Johannes' 'Jandl, Christian' 'Abdel-Fattah, Tarek M' _publ_section_title ; A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal-organic frameworks. ; _journal_coeditor_code TE5145SUP1 _journal_issue 'Pt 2' _journal_name_full 'Journal of applied crystallography' _journal_page_first 398 _journal_page_last 411 _journal_paper_doi 10.1107/S1600576724012068 _journal_volume 58 _journal_year 2025 _chemical_compound_source 'synthesized from aqueous solution' _chemical_formula_moiety 'C8 H8 Co O6' _chemical_formula_sum 'C8 H8 Co O6' _chemical_formula_weight 259.07 _chemical_name_common 'cobalt terephthalate dihydrate' _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary XD _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 98.867(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.22(11) _cell_length_b 6.54(4) _cell_length_c 7.28(4) _cell_measurement_reflns_used 1331 _cell_measurement_temperature 293 _cell_measurement_theta_max 1.1643 _cell_measurement_theta_min 0.2570 _cell_volume 857(9) _computing_cell_refinement 'SAINT (Bruker 2019)' _computing_data_collection 'Eldix (ELDICO 2023)' _computing_data_reduction 'SAINT (Bruker 2019)' _computing_molecular_graphics 'Mercury (Macrae 2008)' _computing_publication_material 'EnCIFer (Allen 2004), PLATON (Spek 2009)' _computing_structure_refinement 'SHELXL (Sheldrick 2015), ShelXle (Huebschle 2011)' _computing_structure_solution 'SHELXD (Sheldrick 2008)' _diffrn_ambient_temperature 293 _diffrn_detector 'Dectris QUADRO' _diffrn_detector_area_resol_mean 13.33 _diffrn_measured_fraction_theta_full 0.913 _diffrn_measured_fraction_theta_max 0.772 _diffrn_measurement_device 'ELDICO ED-1' _diffrn_measurement_device_type 'electron diffractometer' _diffrn_measurement_method 'continuous rotation 3D ED' _diffrn_radiation_source LaB~6~ _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02851 _diffrn_reflns_av_R_equivalents 0.0841 _diffrn_reflns_av_unetI/netI 0.1026 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2750 _diffrn_reflns_reduction_process ; ; _diffrn_reflns_theta_full 0.98 _diffrn_reflns_theta_max 1.20 _diffrn_reflns_theta_min 0.13 _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_T_max 0.7431 _exptl_absorpt_correction_T_min 0.1161 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2 (Bruker 2016)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 2.010 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description block _exptl_crystal_F_000 0 _exptl_crystal_size_max 0.002 _exptl_crystal_size_mid 0.0005 _exptl_crystal_size_min 0.0002 _refine_diff_density_max 0.299 _refine_diff_density_min -0.317 _refine_diff_density_rms 0.082 _refine_ls_extinction_coef 20113 _refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^ _refine_ls_extinction_method 'shelxl-2019/1 (sheldrick 2019)' _refine_ls_goodness_of_fit_ref 0.869 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 81 _refine_ls_number_reflns 1096 _refine_ls_number_restraints 80 _refine_ls_restrained_S_all 0.838 _refine_ls_R_factor_all 0.2313 _refine_ls_R_factor_gt 0.2044 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.3411P)^2^+4.1400P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4977 _refine_ls_wR_factor_ref 0.5242 _reflns_number_gt 839 _reflns_number_total 1096 _reflns_threshold_expression I>2\s(I) _cod_data_source_file te5145.cif _cod_data_source_block II _cod_depositor_comments 'Adding full bibliography for 2300754--2300756.cif.' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2300755 _shelx_res_file ; REM Best SHELXD solution FINAL CC 77.12 REM Fragments: 8 REM TITL Co_tereph_merger in C2/c Co_tereph_merger.res created by SHELXL-2018/3 at 16:38:17 on 01-Mar-2023 CELL 0.02851 18.22130 6.53820 7.27920 90.0000 98.8667 90.0000 ZERR 4.00000 0.11080 0.03980 0.04460 0.0000 0.0154 0.0000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C 0.1361 0.3731 0.5482 3.2814 1.2266 13.0456 0.5971 41.0202 0 = 0 0 0 0.77 12.01 SFAC H 0.0367 0.5608 0.1269 3.7913 0.236 13.5557 0.129 37.7229 0 0 = 0 0 0.32 1.008 SFAC Co 0.573 0.3799 1.9219 3.1572 2.3358 17.8168 2.0177 68.4867 0 = 0 0 0 1.25 58.93 SFAC O 0.1433 0.3055 0.5103 2.2683 0.937 8.2625 0.3923 25.6645 0 0 = 0 0 0.66 16 REM source: REM for neutral atoms: REM Electron atomic scattering factors and scattering potentials of crystals REM L.-M. Peng, Micron 30 (1999) 625?648. REM for ions: REM International Tables for Crystallography Vol C Table 4.3.1.2 REM (gnuplot fit of Cromer-Mann parameters inspired by Tim Gruene)) UNIT 32 32 4 24 DANG 1.48 0.04 H2A H1 DANG 1.48 0.04 H2B H1 DFIX 0.98 0.02 O3 H1 DFIX 0.98 0.02 O3 H2A DFIX 0.98 0.02 O3 H2B LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 100 BOND PLAN 20 FMAP 2 TEMP 20 HTAB ACTA RIGU SIMU WGHT 0.341100 4.140000 EXTI15200.567383 FVAR 1.75004 0.12480 CO01 3 0.250000 0.750000 0.000000 10.50000 0.02914 0.02310 = 0.01863 0.00311 0.00437 0.00136 O1 4 0.330783 0.833212 0.220833 11.00000 0.02435 0.03361 = 0.02966 -0.00757 0.00284 -0.00160 H1 2 0.157380 1.118937 0.031434 11.00000 -1.50000 O2 4 0.313045 1.158104 0.287460 11.00000 0.02588 0.03264 = 0.03211 -0.00231 0.00044 0.00530 C002 1 0.352620 0.997301 0.297011 11.00000 0.02022 0.03026 = 0.02209 0.00173 0.00298 -0.00121 O3 4 0.196117 1.033400 -0.012923 11.00000 0.02957 0.02744 = 0.03395 0.00065 0.00940 0.00275 PART 2 H2B 2 0.198060 1.115171 -0.125071 -21.00000 -1.50000 PART 1 H2A 2 0.233827 1.053195 0.097746 21.00000 -1.50000 PART 0 C003 1 0.427339 0.999301 0.403495 11.00000 0.02622 0.01905 = 0.02228 -0.00570 0.00197 -0.00169 C007 1 0.466087 0.816365 0.444101 11.00000 0.02872 0.02335 = 0.02603 -0.00661 -0.00088 -0.00165 AFIX 43 H007 2 0.443169 0.692961 0.406554 11.00000 -1.20000 AFIX 0 C008 1 0.461996 1.184446 0.460749 11.00000 0.03000 0.02093 = 0.02489 -0.00274 -0.00998 0.00003 AFIX 43 H008 2 0.436865 1.307434 0.435042 11.00000 -1.20000 AFIX 0 HKLF 4 REM Co_tereph_merger in C2/c REM wR2 = 0.5242, GooF = S = 0.869, Restrained GooF = 0.838 for all data REM R1 = 0.2044 for 839 Fo > 4sig(Fo) and 0.2313 for all 1096 data REM 81 parameters refined using 80 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1/2, y+1/2, -z+1/2 HTAB O3 O1_$1 EQIV $6 -x+1/2, -y+5/2, -z HTAB O3 O2_$6 HTAB O3 O1 HTAB O3 O2 REM Highest difference peak 0.299, deepest hole -0.317, 1-sigma level 0.082 Q1 1 0.2359 0.7042 -0.1023 11.00000 0.05 0.30 Q2 1 0.1456 1.2236 0.0612 11.00000 0.05 0.29 Q3 1 0.3792 1.1153 0.4816 11.00000 0.05 0.26 Q4 1 0.3030 1.2419 0.2782 11.00000 0.05 0.25 Q5 1 0.0953 1.1640 -0.0226 11.00000 0.05 0.24 Q6 1 0.3676 0.9748 0.2322 11.00000 0.05 0.22 Q7 1 0.1407 0.9489 -0.2229 11.00000 0.05 0.22 Q8 1 0.3550 1.0364 0.3980 11.00000 0.05 0.22 Q9 1 0.2423 1.0781 0.1787 11.00000 0.05 0.21 Q10 1 0.5000 0.9952 0.2500 10.50000 0.05 0.21 Q11 1 0.2164 1.1050 0.1214 11.00000 0.05 0.21 Q12 1 0.1617 1.3603 0.0263 11.00000 0.05 0.21 Q13 1 0.1764 0.9929 0.0914 11.00000 0.05 0.20 Q14 1 0.4203 1.5060 0.4589 11.00000 0.05 0.20 Q15 1 0.2514 0.6524 0.0053 11.00000 0.05 0.20 Q16 1 0.4408 0.9197 0.6066 11.00000 0.05 0.20 Q17 1 0.2406 1.1432 0.3191 11.00000 0.05 0.19 Q18 1 0.4411 0.5079 0.3619 11.00000 0.05 0.18 Q19 1 0.3868 1.4133 0.4885 11.00000 0.05 0.18 Q20 1 0.3830 0.8863 0.5340 11.00000 0.05 0.18 ; _shelx_res_checksum 97098 _shelx_hkl_file ; 4 0 0 82.98 13.99 -4 0 0 51.70 13.84 6 0 0 209.44 19.74 8 0 0 222.15 21.48 10 0 0 507.17 43.34 -12 0 0 82.80 16.36 12 0 0 97.27 13.34 -12 0 0 124.86 14.83 14 0 0 93.45 19.19 -14 0 0 113.07 17.60 16 0 0 30.51 15.06 16 0 0 42.26 11.39 -16 0 0 47.90 13.18 -16 0 0 51.07 15.78 -18 0 0 214.76 22.14 -18 0 0 156.38 22.28 20 0 0 12.91 10.12 -20 0 0 1.53 5.44 -20 0 0 0.77 5.70 20 0 0 4.09 4.96 22 0 0 18.66 11.97 -22 0 0 -0.23 6.11 -22 0 0 9.99 7.14 24 0 0 16.64 12.09 1 -1 0 337.98 24.19 -1 1 0 268.46 24.30 3 -1 0 19.94 3.01 3 -1 0 20.10 2.75 3 -1 0 28.57 2.98 -3 1 0 27.20 3.02 5 -1 0 136.68 11.53 5 -1 0 126.37 11.20 5 -1 0 132.73 11.36 -5 1 0 139.69 11.23 -5 1 0 155.32 11.57 -5 1 0 142.92 11.38 7 -1 0 178.03 15.54 7 -1 0 185.51 15.71 -7 1 0 217.25 15.59 9 -1 0 425.24 35.82 9 -1 0 425.46 35.55 -9 1 0 480.15 35.84 -11 1 0 29.36 4.35 -11 1 0 22.92 3.48 13 -1 0 89.07 9.17 -13 -1 0 66.85 10.59 -13 1 0 81.68 8.09 -15 -1 0 42.55 10.58 -15 1 0 41.02 7.00 15 1 0 40.29 10.28 -17 -1 0 6.03 7.09 -17 1 0 11.47 4.55 17 1 0 21.84 9.17 -19 -1 0 18.36 3.96 19 1 0 12.15 8.92 21 -1 0 16.41 6.21 -21 -1 0 19.17 4.40 21 1 0 12.31 8.78 23 -1 0 3.77 5.37 -23 -1 0 1.37 5.36 -23 -1 0 0.59 2.28 23 1 0 11.72 9.76 -23 1 0 0.36 3.18 -23 1 0 2.37 3.34 25 -1 0 13.05 6.90 25 1 0 5.58 8.84 -25 1 0 -0.10 3.76 0 -2 0 62.12 6.98 0 -2 0 65.65 7.59 0 2 0 83.67 7.12 0 2 0 88.34 7.76 2 -2 0 202.00 17.37 -2 2 0 212.27 17.31 -2 2 0 206.91 16.97 -2 2 0 205.47 17.34 4 -2 0 592.06 48.96 -4 2 0 649.30 49.04 -4 2 0 600.84 48.73 6 -2 0 94.41 8.94 -6 2 0 106.26 8.85 -6 2 0 108.06 9.16 8 -2 0 217.16 18.21 -8 2 0 230.24 18.20 -8 2 0 208.16 18.16 -8 2 0 226.86 17.94 -10 2 0 257.28 22.53 -10 2 0 276.98 22.18 -10 2 0 291.42 22.49 12 -2 0 28.84 3.04 12 -2 0 27.69 3.31 14 -2 0 620.37 46.61 14 -2 0 569.05 47.31 14 -2 0 651.19 46.98 -14 2 0 531.89 47.14 -14 2 0 584.76 46.84 -14 2 0 552.07 46.50 16 -2 0 8.42 2.08 16 -2 0 11.88 3.42 16 -2 0 8.22 2.45 -16 2 0 13.57 3.09 18 -2 0 1.59 1.47 -18 2 0 3.96 1.63 -18 2 0 4.30 1.45 22 -2 0 0.05 1.54 22 -2 0 5.37 3.17 -22 2 0 2.41 1.67 -22 2 0 -0.17 1.45 -1 -3 0 90.09 9.30 1 -3 0 111.03 9.46 -1 -3 0 93.76 9.93 1 -3 0 108.62 9.68 1 3 0 97.68 9.27 3 -3 0 67.80 7.62 3 -3 0 65.13 6.93 3 -3 0 76.27 7.76 -3 3 0 67.93 7.12 -3 3 0 68.03 6.88 -5 3 0 670.69 52.03 -5 3 0 696.79 52.46 -5 3 0 588.88 52.54 -7 3 0 8.55 2.31 -7 3 0 7.39 2.21 9 -3 0 49.28 5.07 9 -3 0 55.93 5.25 -9 3 0 45.21 5.22 -9 3 0 41.89 4.69 -9 3 0 41.83 4.91 11 -3 0 101.35 8.95 11 -3 0 101.80 9.31 13 -3 0 430.03 38.42 -13 3 0 529.65 38.97 15 -3 0 265.61 21.66 15 -3 0 273.21 21.33 -15 3 0 268.21 21.76 -15 3 0 239.40 21.80 -15 3 0 255.94 21.33 17 -3 0 5.65 2.36 -17 3 0 2.97 1.46 -17 3 0 2.93 1.31 -21 3 0 10.79 2.33 -21 3 0 10.23 1.89 -25 3 0 7.60 1.89 0 -4 0 128.48 12.38 0 -4 0 118.49 12.55 0 4 0 149.69 12.81 0 4 0 156.34 12.50 2 -4 0 34.59 5.27 2 -4 0 42.20 5.12 -2 4 0 45.77 6.04 -2 4 0 47.98 5.42 4 -4 0 21.59 4.21 4 -4 0 15.01 3.65 4 -4 0 22.60 3.73 -4 4 0 22.93 3.88 6 -4 0 245.71 20.12 6 -4 0 250.75 20.68 -6 4 0 226.45 20.02 -6 4 0 208.27 20.24 -6 4 0 267.92 21.19 8 -4 0 72.46 8.13 8 -4 0 72.35 7.10 8 -4 0 78.08 7.84 -8 4 0 65.23 7.68 -8 4 0 73.00 7.04 10 -4 0 73.16 7.71 10 -4 0 76.14 8.25 -10 4 0 92.74 8.46 12 -4 0 64.74 6.41 -12 4 0 52.18 5.90 -12 4 0 48.50 6.09 -12 4 0 61.44 6.28 14 -4 0 45.16 5.30 14 -4 0 45.73 4.89 -14 4 0 43.56 4.89 -14 4 0 49.08 5.29 -14 4 0 44.57 5.42 16 -4 0 15.03 3.17 18 -4 0 72.05 7.81 -1 -5 0 221.73 17.52 1 -5 0 186.71 17.25 1 -5 0 197.38 18.10 -1 -5 0 204.10 17.79 -1 5 0 198.89 17.26 1 5 0 207.90 18.19 -1 5 0 178.53 17.70 1 5 0 194.32 17.29 3 -5 0 4.71 3.28 3 -5 0 4.92 3.00 3 -5 0 8.12 2.78 -3 5 0 2.74 2.29 5 -5 0 19.98 4.46 5 -5 0 18.26 4.36 -5 5 0 32.59 5.64 -5 5 0 29.88 4.63 -5 5 0 29.64 5.23 7 -5 0 12.65 3.88 7 -5 0 13.00 3.49 7 -5 0 7.83 3.82 -7 5 0 15.12 4.72 -7 5 0 15.38 3.74 9 -5 0 61.40 6.45 9 -5 0 64.37 7.33 -9 5 0 49.66 6.19 -9 5 0 50.56 6.91 -11 5 0 28.64 4.66 -13 5 0 8.99 2.79 -13 5 0 8.38 2.30 -15 5 0 15.08 2.70 -15 5 0 15.86 3.30 17 -5 0 11.32 2.81 19 -5 0 16.94 3.65 -21 5 0 11.62 2.43 0 -6 0 245.79 22.99 0 -6 0 233.62 22.06 0 6 0 294.90 22.44 2 -6 0 57.16 8.17 2 -6 0 86.32 8.40 -2 6 0 72.63 7.95 4 -6 0 82.65 8.72 4 -6 0 91.94 8.72 4 -6 0 80.61 9.33 -4 6 0 77.14 8.74 -4 6 0 71.54 8.52 -4 6 0 77.33 9.51 -6 6 0 148.96 14.44 -6 6 0 157.25 14.07 10 -6 0 7.76 3.68 -10 6 0 11.48 3.01 -10 6 0 12.70 3.79 -12 6 0 5.86 2.34 -12 6 0 3.84 2.13 -14 6 0 10.66 3.31 -14 6 0 10.43 2.71 16 -6 0 10.71 3.07 -20 6 0 15.89 3.13 -1 7 0 8.71 3.86 -1 7 0 9.01 3.39 1 7 0 13.87 4.03 1 7 0 17.54 4.04 -3 7 0 24.31 4.84 -3 7 0 31.33 4.66 5 -7 0 0.79 1.59 -5 7 0 -1.23 1.63 -5 7 0 -0.74 1.55 -5 7 0 -0.13 1.22 7 -7 0 4.26 2.69 -7 7 0 9.71 2.95 -7 7 0 7.97 2.96 9 -7 0 19.72 4.99 -9 7 0 18.69 3.63 -9 7 0 19.63 4.44 13 -7 0 12.07 4.25 15 -7 0 12.12 3.83 -17 7 0 -0.09 1.58 0 8 0 6.01 3.14 0 8 0 7.50 3.23 2 -8 0 36.10 5.69 -2 8 0 52.87 6.35 2 8 0 55.39 6.58 2 8 0 42.00 6.76 -2 8 0 48.26 6.94 -4 8 0 0.74 2.60 -4 8 0 1.18 2.93 8 -8 0 10.69 3.78 10 -8 0 7.76 3.78 -10 8 0 -0.09 2.00 1 -9 0 10.18 3.37 3 -9 0 18.89 3.97 5 -9 0 15.47 3.74 24 0 -1 10.02 9.96 -22 0 1 -0.22 4.37 -22 0 1 6.51 3.40 22 0 -1 10.79 9.57 20 0 -1 7.10 8.22 20 0 -1 11.94 5.12 -20 0 1 -0.57 4.84 -20 0 1 7.87 3.03 18 0 -1 5.93 4.55 18 0 -1 16.47 9.43 -18 0 1 28.70 9.21 16 0 -1 -3.13 3.13 16 0 -1 3.01 9.42 -16 0 1 0.44 1.99 -14 0 1 8.23 6.73 12 0 -1 16.80 2.32 -12 0 1 16.26 7.41 -10 0 1 10.41 6.64 -10 0 1 20.00 1.90 -10 0 1 18.49 1.75 8 0 -1 16.73 1.72 -8 0 1 8.47 5.74 6 0 -1 11.57 3.93 -6 0 1 6.68 4.25 4 0 -1 6.80 3.16 -4 0 1 7.60 3.44 -2 0 1 5.64 1.93 0 0 1 1.20 1.01 0 0 -1 0.70 0.93 4 0 1 16.28 4.26 -4 0 -1 3.12 3.81 -6 0 -1 5.05 4.14 6 0 1 6.35 4.16 8 0 1 3.37 4.38 -8 0 -1 -2.22 3.65 10 0 1 5.93 5.86 -10 0 -1 -2.60 3.67 10 0 1 0.77 3.62 -12 0 -1 1.17 3.79 12 0 1 6.36 7.11 14 0 1 9.21 9.31 16 0 1 53.18 14.40 18 0 1 40.01 13.28 -20 0 -1 -0.55 4.98 20 0 1 20.63 10.95 -20 0 -1 7.65 4.70 20 0 1 2.82 3.19 -22 0 -1 -0.76 5.50 22 0 1 23.56 10.78 -22 0 -1 3.23 4.73 -24 0 -1 -0.66 6.13 24 0 1 19.21 11.61 25 -1 -1 26.41 7.72 25 1 -1 32.28 15.23 23 -1 -1 6.98 4.95 23 1 -1 15.60 12.13 21 -1 -1 6.11 4.08 21 -1 -1 6.32 2.11 -21 -1 1 0.00 5.76 -21 1 1 7.89 1.55 21 1 -1 17.89 13.26 -21 1 1 8.18 1.80 -19 -1 1 -0.45 4.95 19 -1 -1 7.49 4.23 19 1 -1 11.28 2.64 -19 1 1 9.06 1.73 -19 1 1 9.46 1.48 17 -1 -1 26.34 2.81 17 -1 -1 30.55 5.83 -17 -1 1 10.87 10.97 17 -1 -1 26.70 3.06 -17 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128.04 12.79 5 5 -5 13.32 3.55 3 -5 -5 8.01 3.54 3 5 -5 14.28 4.47 1 -5 5 -0.35 2.49 -1 -5 -5 4.14 3.03 1 5 5 0.34 1.95 -3 -5 -5 17.03 4.51 -3 5 -5 27.31 6.81 -5 5 -5 51.08 9.04 -9 5 -5 28.14 8.77 -11 5 -5 12.51 5.92 -16 -6 5 0.00 0.85 -14 -6 5 0.16 0.81 -12 -6 5 0.17 1.00 -12 -6 5 0.21 0.86 12 6 -5 2.27 1.24 12 6 -5 1.74 1.36 -8 -6 5 -0.18 0.94 8 -6 -5 5.03 3.43 -8 -6 5 -0.14 1.03 8 6 -5 1.97 1.37 8 6 -5 1.27 1.32 6 -6 -5 14.27 4.38 6 6 -5 8.53 2.30 6 6 -5 6.50 2.14 -4 -6 5 -0.10 1.14 -4 -6 5 -0.07 1.05 4 -6 -5 4.34 3.62 4 6 -5 2.10 1.61 4 6 -5 2.27 1.85 2 -6 -5 1.28 2.80 -2 -6 5 0.06 1.17 2 6 -5 4.70 2.14 2 6 -5 5.96 2.05 0 6 -5 25.48 4.33 0 6 -5 24.08 3.74 -2 -6 -5 23.97 4.93 -8 -6 -5 7.40 2.72 -15 -7 5 -0.11 1.02 -13 -7 5 -0.11 0.98 11 7 -5 6.43 2.08 7 7 -5 91.75 8.56 5 7 -5 39.13 4.56 5 7 -5 40.71 5.14 3 7 -5 44.40 4.67 3 7 -5 35.41 4.88 1 7 -5 9.60 2.55 1 7 -5 10.43 2.79 -1 7 -5 36.47 4.71 -1 7 -5 39.41 5.50 8 8 -5 2.49 1.68 6 8 -5 6.59 2.22 4 8 -5 36.85 4.70 18 0 -6 73.30 9.16 16 0 -6 69.20 8.48 12 0 -6 16.50 3.45 10 0 -6 13.92 4.00 -10 0 6 19.58 4.03 8 0 -6 267.55 24.09 -8 0 6 294.71 24.36 -6 0 6 82.33 8.99 6 0 -6 88.91 9.15 2 0 -6 94.92 8.94 0 0 -6 9.14 2.78 0 0 6 14.60 2.96 -2 0 -6 321.36 26.83 2 0 6 335.75 27.05 4 0 6 41.62 5.16 6 0 6 118.15 11.30 -6 0 -6 122.49 11.02 -10 0 -6 61.81 6.21 10 0 6 71.72 6.30 19 -1 -6 22.16 6.21 17 -1 -6 4.31 2.89 17 1 -6 4.96 3.98 15 -1 -6 16.39 4.35 15 1 -6 20.62 4.65 13 -1 -6 2.62 2.45 -13 -1 6 -0.03 1.76 -13 1 6 0.35 1.20 13 1 -6 10.58 4.23 -11 -1 6 13.07 4.68 11 1 -6 2.80 3.46 -11 1 6 6.20 2.74 -9 -1 6 39.26 7.06 -9 1 6 56.22 6.25 -7 -1 6 146.17 13.56 7 -1 -6 130.49 13.33 -7 1 6 149.84 13.42 7 1 -6 151.17 13.70 5 -1 -6 51.38 6.14 5 1 -6 52.10 6.02 -5 1 6 46.48 6.13 -3 -1 6 2.70 2.33 3 1 -6 6.94 2.52 -3 1 6 2.76 2.25 -1 -1 6 6.27 2.32 -1 1 6 3.70 2.05 1 1 -6 10.57 5.04 1 1 -6 8.20 2.71 -1 -1 -6 197.97 16.27 1 -1 6 197.16 15.60 -1 1 -6 158.70 15.38 -3 -1 -6 18.44 4.13 3 -1 6 18.70 6.90 3 -1 6 22.32 2.97 -3 1 -6 9.59 5.62 5 -1 6 -6.99 5.11 5 -1 6 2.66 1.27 5 1 6 1.11 2.39 -5 1 -6 0.53 0.96 -5 1 -6 -0.28 4.44 -7 -1 -6 4.48 2.27 7 -1 6 0.75 2.73 -7 1 -6 2.70 5.82 7 1 6 6.23 2.31 9 -1 6 1.82 3.89 9 -1 6 5.19 1.46 -9 1 -6 3.98 1.32 -9 1 -6 -0.05 3.70 -11 1 -6 24.44 7.79 -13 1 -6 3.80 4.09 -15 1 -6 -0.08 3.95 18 -2 -6 2.62 2.93 18 2 -6 6.71 7.21 16 -2 -6 28.41 5.23 14 -2 -6 46.12 6.37 -14 -2 6 44.14 6.39 14 2 -6 28.19 9.94 -10 -2 6 26.31 7.51 10 2 -6 44.71 9.64 -8 -2 6 28.86 8.93 8 2 -6 23.88 8.20 -8 2 6 23.10 4.56 -6 -2 6 34.52 7.93 6 -2 -6 16.65 4.25 -6 2 6 21.86 4.40 6 2 -6 19.53 6.87 6 2 -6 15.57 6.78 -4 -2 6 112.22 12.28 4 -2 -6 123.96 10.93 -4 2 6 95.48 10.74 2 -2 -6 4.75 2.82 -2 -2 6 5.95 6.68 2 2 -6 1.92 4.91 2 2 -6 5.85 3.33 0 -2 6 13.50 3.75 0 -2 6 12.09 7.94 0 2 -6 9.24 6.44 0 2 -6 16.62 3.56 2 -2 6 -3.61 5.63 2 -2 6 4.80 1.83 -2 -2 -6 3.37 2.94 -2 2 -6 3.72 5.58 2 2 6 7.70 3.49 4 -2 6 3.20 5.53 -4 -2 -6 3.47 2.86 4 2 6 3.92 3.06 -4 2 -6 7.58 6.23 -6 -2 -6 205.04 19.54 -6 2 -6 267.45 26.05 -8 -2 -6 58.09 6.82 8 -2 6 65.27 5.69 -8 2 -6 70.85 5.55 -10 -2 -6 74.97 7.36 -10 2 -6 70.48 6.17 -12 2 -6 2.71 4.69 -14 2 -6 -0.41 4.55 17 -3 -6 30.57 5.40 17 3 -6 37.70 12.54 15 -3 -6 8.67 2.95 -15 -3 6 0.56 4.88 13 3 -6 15.77 11.67 13 3 -6 12.41 7.74 -11 -3 6 8.68 7.80 11 3 -6 47.87 14.63 -9 -3 6 12.62 9.34 -9 -3 6 26.55 11.61 9 3 -6 32.21 11.98 9 3 -6 14.86 9.51 -7 -3 6 30.22 13.20 -7 -3 6 64.65 17.87 7 3 -6 19.65 11.11 7 3 -6 51.78 14.95 -5 -3 6 91.31 22.90 -5 -3 6 99.24 18.83 -5 3 6 90.60 9.54 5 3 -6 77.49 16.41 -3 -3 6 24.10 12.11 3 -3 -6 37.95 5.74 -3 -3 6 27.16 16.38 3 3 -6 26.43 10.96 -1 -3 6 61.43 13.98 -1 -3 6 72.00 20.45 1 3 -6 55.22 17.04 1 3 -6 38.39 12.00 1 -3 6 53.83 17.66 1 -3 6 61.71 13.09 -1 -3 -6 65.25 8.79 1 3 6 81.39 9.38 -1 3 -6 84.85 12.46 -3 -3 -6 26.66 5.64 3 -3 6 14.95 6.56 -3 3 -6 25.98 7.96 3 3 6 25.56 5.73 5 -3 6 160.35 16.32 5 3 6 175.78 16.12 -5 3 -6 169.69 16.26 -7 -3 -6 78.63 8.42 -7 3 -6 124.24 23.41 -11 3 -6 128.76 24.40 -13 3 -6 120.34 22.06 -16 -4 6 -0.59 4.35 -14 -4 6 0.04 4.87 14 4 -6 5.14 10.35 12 4 -6 12.85 7.35 12 4 -6 18.42 11.06 -10 -4 6 0.75 5.18 10 -4 -6 6.11 2.38 -10 -4 6 -0.32 5.67 10 4 -6 8.32 7.25 10 4 -6 12.32 9.19 8 -4 -6 45.74 5.97 8 4 -6 41.46 13.17 -6 -4 6 34.47 8.99 6 -4 -6 20.93 4.71 6 4 -6 22.91 8.39 6 4 -6 39.87 13.83 -4 -4 6 -2.19 8.23 4 -4 -6 10.37 3.58 4 4 -6 3.82 11.10 2 -4 -6 47.96 7.37 2 4 -6 56.89 18.38 0 -4 6 -0.38 8.58 0 4 -6 8.45 10.39 2 -4 6 -0.83 10.43 -2 4 -6 41.05 16.25 -4 4 -6 29.28 17.40 -6 4 -6 0.73 9.79 -8 -4 -6 1.04 1.70 8 4 6 0.08 1.27 -8 4 -6 -13.20 11.87 -10 4 -6 4.64 11.40 -13 -5 6 -0.19 2.18 13 5 -6 2.54 3.14 11 -5 -6 7.19 2.88 -11 -5 6 -0.05 2.56 11 5 -6 -0.19 2.65 9 5 -6 12.73 4.53 7 -5 -6 54.16 7.30 7 5 -6 38.33 8.48 -5 -5 6 0.17 3.29 5 -5 -6 0.56 2.64 5 5 -6 -3.62 4.13 -3 -5 6 -0.01 3.21 3 5 -6 2.71 3.94 -1 -5 6 0.85 4.47 1 5 -6 -2.28 5.51 -1 5 -6 26.52 10.19 -3 5 -6 5.66 7.82 -5 -5 -6 10.47 3.32 -5 5 -6 5.15 8.26 -7 -5 -6 3.96 2.25 -7 5 -6 6.63 8.52 -9 -5 -6 10.36 3.02 -16 -6 6 0.07 1.10 12 6 -6 31.84 4.06 10 6 -6 32.66 4.16 6 6 -6 22.21 5.09 4 -6 -6 16.11 4.92 4 6 -6 18.51 5.22 2 6 -6 12.31 4.53 0 -6 -6 43.23 7.65 0 6 -6 44.32 7.70 -2 -6 -6 10.03 4.01 -2 6 -6 9.54 5.03 -4 -6 -6 23.34 4.46 -6 -6 -6 4.54 2.67 -11 -7 6 -0.12 1.19 11 7 -6 0.93 1.20 9 7 -6 6.45 2.14 7 7 -6 2.22 1.68 5 7 -6 1.21 1.55 3 7 -6 5.85 2.47 16 0 -7 -0.79 1.57 14 0 -7 0.48 2.14 12 0 -7 3.26 2.25 -10 0 7 -0.13 1.52 10 0 -7 5.94 2.82 -8 0 7 6.01 2.44 -6 0 7 15.19 3.89 6 0 -7 23.75 4.18 0 0 -7 -0.82 1.23 0 0 7 0.24 1.41 -2 0 -7 2.39 1.41 2 0 7 1.67 1.39 -4 0 -7 7.49 2.17 6 0 7 1.64 1.59 -6 0 -7 2.19 1.49 -10 0 -7 8.36 2.17 -12 0 -7 7.34 1.77 15 -1 -7 7.41 3.23 15 1 -7 7.47 3.67 13 1 -7 12.10 4.17 11 -1 -7 32.53 5.28 11 1 -7 27.64 5.35 7 -1 -7 76.31 8.69 -7 1 7 90.74 8.85 7 1 -7 92.85 8.93 -5 -1 7 94.88 10.04 5 1 -7 105.28 10.03 -5 1 7 110.15 10.33 3 1 -7 30.99 4.50 -1 -1 -7 14.54 3.39 -1 1 -7 27.44 7.24 -1 1 -7 17.45 2.88 1 1 7 19.63 3.70 -3 -1 -7 27.67 4.28 3 -1 7 23.84 3.32 3 1 7 30.68 4.64 -3 1 -7 43.16 8.37 -3 1 -7 29.08 3.38 5 -1 7 119.89 10.63 -5 1 -7 123.73 10.49 5 1 7 123.83 12.15 7 1 7 91.06 9.26 -7 1 -7 85.62 7.78 -7 1 -7 80.08 12.58 -9 -1 -7 89.58 8.44 -9 1 -7 82.06 7.67 -9 1 -7 66.42 11.32 -11 -1 -7 10.06 2.33 -11 1 -7 9.69 1.91 -11 1 -7 19.01 6.94 16 2 -7 2.74 4.31 14 -2 -7 0.89 2.33 -14 -2 7 0.18 2.26 14 2 -7 5.27 5.24 14 2 -7 4.60 3.28 12 2 -7 7.33 5.11 12 2 -7 10.68 4.09 -8 -2 7 -0.71 2.91 -8 -2 7 0.40 1.93 8 2 -7 0.64 3.39 -8 2 7 -0.12 1.19 -6 -2 7 0.00 2.43 6 -2 -7 4.04 2.21 -6 -2 7 7.71 3.47 6 2 -7 1.59 3.77 4 2 -7 23.31 4.42 -4 2 7 19.80 3.69 -2 -2 7 15.75 3.74 2 2 -7 21.42 3.80 -2 2 7 26.76 4.29 0 -2 7 8.14 2.32 0 -2 7 0.29 3.90 0 -2 -7 6.82 2.68 0 2 -7 10.93 6.25 0 2 7 3.78 2.41 -2 -2 -7 7.26 2.87 2 -2 7 0.05 4.47 2 2 7 7.60 2.83 -2 2 -7 3.88 4.82 -4 -2 -7 59.31 7.12 4 -2 7 56.54 5.20 -4 2 -7 44.74 4.91 -6 -2 -7 1.71 2.19 -6 2 -7 -1.72 3.59 6 2 7 -0.47 1.56 -8 -2 -7 10.96 3.13 -8 2 -7 4.06 5.58 -10 -2 -7 16.52 3.10 -10 2 -7 8.79 6.87 -10 2 -7 14.82 1.86 -12 -2 -7 27.71 3.90 -15 -3 7 -0.27 3.91 15 3 -7 1.92 8.31 -13 -3 7 0.21 4.36 13 3 -7 8.29 5.58 13 3 -7 14.52 8.10 -11 -3 7 -0.50 4.88 11 3 -7 6.76 5.70 11 3 -7 20.61 9.50 9 3 -7 19.93 8.39 7 -3 -7 16.37 3.69 7 3 -7 16.91 7.82 5 -3 -7 31.28 4.90 5 3 -7 40.07 9.51 5 3 -7 18.83 8.14 3 -3 -7 42.23 6.21 3 3 -7 58.50 9.41 1 -3 -7 25.11 4.77 1 3 -7 24.02 10.57 1 -3 7 66.94 8.27 -1 -3 -7 51.54 7.53 -3 -3 -7 37.76 6.47 3 -3 7 38.64 5.72 -3 3 -7 52.20 6.25 -5 -3 -7 13.87 4.00 -5 3 -7 16.82 9.19 -7 -3 -7 13.06 3.59 -7 3 -7 0.37 5.89 -9 3 -7 4.91 8.95 -9 3 -7 5.73 1.14 -11 -3 -7 8.28 2.70 14 4 -7 2.42 11.40 -12 -4 7 -1.29 8.80 12 4 -7 17.85 10.91 12 4 -7 1.92 9.03 10 -4 -7 14.26 3.57 -10 -4 7 0.85 9.38 10 4 -7 16.49 10.96 -8 -4 7 -0.70 9.39 8 4 -7 14.93 12.71 6 -4 -7 28.53 5.06 6 4 -7 52.35 13.09 6 4 -7 43.15 17.44 4 -4 -7 33.27 5.82 4 4 -7 51.40 11.91 -2 -4 7 0.79 11.74 2 -4 -7 15.17 4.53 2 4 -7 14.49 12.32 2 4 -7 31.13 8.82 0 -4 7 9.97 6.25 0 -4 -7 18.21 4.98 0 4 -7 9.89 5.73 0 4 -7 -4.73 11.72 2 -4 7 21.59 7.85 -2 4 -7 30.63 15.26 -4 -4 -7 27.96 5.36 -4 4 -7 64.52 19.04 -6 -4 -7 1.37 2.09 6 4 7 0.00 1.90 -6 4 -7 2.54 9.77 -8 -4 -7 3.01 2.20 -10 -4 -7 16.49 3.50 -12 -4 -7 10.14 3.14 13 5 -7 33.28 13.68 11 5 -7 57.77 11.48 -9 -5 7 -0.87 5.86 9 5 -7 2.93 7.63 -7 -5 7 -0.34 3.44 -7 -5 7 0.49 6.76 7 5 -7 1.58 7.72 -5 -5 7 0.00 7.38 -5 -5 7 0.09 2.82 5 -5 -7 1.28 2.13 5 5 -7 9.40 9.92 3 5 -7 2.50 9.97 1 5 -7 13.04 12.61 -1 -5 -7 23.47 5.17 -1 5 -7 20.13 13.30 -3 -5 -7 12.83 4.57 -3 5 -7 5.62 9.64 -5 -5 -7 12.58 4.36 -7 -5 -7 11.80 3.36 -9 -5 -7 10.36 3.37 14 0 -8 2.36 2.08 12 0 -8 26.44 4.65 10 0 -8 11.89 3.55 0 0 -8 5.77 2.03 -4 0 -8 6.46 2.08 -8 0 -8 7.21 2.56 -10 0 -8 13.42 2.98 13 -1 -8 30.87 5.53 11 -1 -8 15.77 4.15 11 1 -8 12.93 3.97 7 -1 -8 5.80 2.21 -7 -1 8 0.08 1.37 7 1 -8 1.57 2.04 -7 1 8 0.04 1.15 -3 -1 8 0.07 1.23 3 -1 -8 4.69 2.04 3 1 -8 5.23 2.16 1 -1 -8 24.87 3.71 -1 -1 -8 5.96 2.10 3 -1 8 31.46 3.74 -3 -1 -8 32.43 4.59 -3 1 -8 46.25 8.44 -5 1 -8 19.13 6.99 -7 -1 -8 25.09 4.29 -9 -1 -8 -0.34 1.54 -9 1 -8 5.69 1.69 -11 -1 -8 10.12 2.71 -13 -1 -8 12.15 2.62 14 2 -8 8.96 4.65 12 2 -8 12.65 4.52 12 2 -8 13.49 4.54 10 2 -8 41.03 6.53 8 -2 -8 86.77 8.76 8 2 -8 79.15 11.30 8 2 -8 69.27 8.73 6 -2 -8 10.83 2.92 6 2 -8 13.55 5.07 6 2 -8 8.10 3.13 -4 -2 8 0.26 2.82 4 -2 -8 5.74 2.09 4 2 -8 3.25 4.33 2 -2 -8 2.34 1.65 -2 -2 8 0.06 1.14 2 2 -8 7.67 5.39 -2 2 8 -0.10 1.44 2 2 -8 6.82 2.44 0 -2 8 0.63 1.05 0 2 8 0.24 1.49 0 2 -8 0.75 4.39 -6 2 -8 37.30 3.84 -8 -2 -8 17.50 3.91 -12 -2 -8 35.78 4.69 13 3 -8 11.20 7.01 11 3 -8 26.31 8.40 11 3 -8 32.26 8.32 9 3 -8 3.99 4.83 9 3 -8 13.55 5.89 7 -3 -8 0.89 1.86 -7 -3 8 -0.03 5.33 -7 -3 8 0.56 3.55 7 3 -8 3.40 5.52 -5 -3 8 -0.66 5.93 -5 -3 8 0.33 2.90 5 -3 -8 1.22 1.75 5 3 -8 4.24 3.95 5 3 -8 2.07 4.24 -3 -3 8 0.23 2.39 3 -3 -8 7.90 3.09 3 3 -8 -2.64 5.49 3 3 -8 9.22 3.91 1 3 -8 -1.23 4.09 1 3 -8 6.39 3.21 -1 -3 -8 14.14 4.04 -1 3 -8 0.51 6.81 -3 -3 -8 61.49 8.07 -3 3 -8 58.44 6.39 -3 3 -8 67.13 12.63 -5 -3 -8 4.22 2.74 -5 3 -8 4.39 1.57 5 3 8 -0.01 2.12 -7 -3 -8 0.22 2.05 7 3 8 0.44 1.90 -9 -3 -8 6.42 2.57 12 4 -8 11.97 10.96 10 4 -8 11.45 10.13 -8 -4 8 -1.02 9.21 -8 -4 8 2.11 7.37 8 4 -8 9.22 8.22 8 4 -8 12.19 9.42 -6 -4 8 0.76 6.69 6 -4 -8 13.36 3.98 -6 -4 8 1.06 8.99 6 4 -8 15.48 10.79 6 4 -8 21.72 9.90 4 -4 -8 38.49 6.20 4 4 -8 43.55 11.91 4 4 -8 26.99 12.88 2 -4 -8 33.52 6.09 2 4 -8 61.27 18.33 2 4 -8 53.27 11.29 0 -4 -8 41.50 6.35 0 4 -8 25.93 9.40 0 4 -8 32.59 15.39 -2 -4 -8 8.09 3.70 -2 4 -8 15.66 6.35 -2 4 -8 31.25 17.54 -4 -4 -8 40.83 6.69 -6 -4 -8 6.19 3.13 -8 -4 -8 18.43 4.25 11 5 -8 31.28 11.63 9 5 -8 11.37 8.16 7 5 -8 25.69 9.12 -5 -5 8 -0.44 5.07 5 5 -8 -0.46 5.35 -3 -5 8 0.29 4.26 3 5 -8 0.95 4.43 -1 -5 -8 0.98 2.96 -3 -5 -8 7.93 4.39 -5 -5 -8 0.47 2.58 12 0 -9 -0.19 1.95 10 0 -9 2.48 2.43 8 0 -9 11.13 3.38 4 0 -9 11.15 3.10 0 0 -9 -0.75 1.13 0 0 9 -0.06 1.07 -4 0 -9 1.03 1.24 -6 0 -9 13.74 2.78 -8 0 -9 3.36 1.83 9 -1 -9 27.88 5.08 9 1 -9 41.16 5.22 5 -1 -9 11.64 3.16 5 1 -9 11.76 3.20 3 1 -9 18.95 3.69 1 -1 -9 21.52 3.62 -3 -1 -9 13.31 3.04 -3 1 -9 10.60 2.36 -5 -1 -9 0.87 1.71 5 1 9 0.09 1.67 -7 -1 -9 2.12 1.89 -7 1 -9 5.52 1.95 -9 -1 -9 15.32 3.65 12 2 -9 4.53 3.37 10 -2 -9 2.95 2.88 10 2 -9 0.41 2.21 -8 -2 9 -0.49 3.67 8 2 -9 1.46 2.26 8 2 -9 4.97 4.55 6 2 -9 5.91 4.08 6 2 -9 9.37 3.29 4 2 -9 13.91 3.22 -2 -2 9 -0.13 1.26 2 -2 -9 2.70 1.92 2 2 -9 7.46 5.42 2 2 -9 1.60 1.59 0 2 9 -0.01 1.49 0 2 -9 3.54 5.01 0 2 -9 2.24 1.67 -2 -2 -9 24.73 4.40 -2 2 -9 24.06 3.38 -4 -2 -9 5.93 2.75 -6 -2 -9 14.87 4.20 -8 -2 -9 9.31 3.33 11 3 -9 5.82 5.01 9 3 -9 5.05 4.01 7 3 -9 2.73 3.72 5 -3 -9 24.15 4.45 3 -3 -9 31.91 5.40 3 3 -9 38.78 5.68 1 3 -9 26.87 4.45 -1 -3 -9 14.08 4.09 -1 3 -9 17.07 3.36 -3 -3 -9 13.64 4.33 -3 3 -9 20.21 3.19 -5 -3 -9 12.99 4.31 10 4 -9 1.31 6.20 8 4 -9 7.65 7.10 -6 -4 9 -0.27 6.02 6 4 -9 9.70 6.58 -4 -4 9 -0.94 5.32 4 4 -9 6.41 5.94 2 -4 -9 1.86 2.52 2 4 -9 1.07 4.93 0 -4 -9 5.03 2.82 0 4 -9 9.82 5.27 -2 -4 -9 1.95 2.82 -2 4 -9 13.17 5.69 8 0 -10 11.73 3.55 6 0 -10 22.76 4.21 4 0 -10 14.99 3.49 -2 0 -10 19.99 3.22 9 1 -10 6.73 2.72 5 -1 -10 7.76 2.66 5 1 -10 3.65 2.36 3 -1 -10 9.02 2.87 3 1 -10 5.02 2.36 1 -1 -10 10.64 2.80 1 1 -10 8.24 2.68 1 1 10 0.02 1.44 8 2 -10 3.95 2.62 6 -2 -10 4.00 2.25 6 2 -10 5.99 2.62 4 -2 -10 8.64 2.90 4 2 -10 12.48 3.09 2 -2 -10 11.46 3.05 2 2 -10 10.38 2.75 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 33699 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z 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 Co01 0.029(2) 0.023(2) 0.019(2) 0.0031(16) 0.0044(17) 0.0014(15) O1 0.024(4) 0.034(4) 0.030(4) -0.008(3) 0.003(3) -0.002(3) O2 0.026(4) 0.033(4) 0.032(5) -0.002(3) 0.000(4) 0.005(3) O3 0.030(4) 0.027(4) 0.034(5) 0.001(4) 0.009(4) 0.003(3) C002 0.020(4) 0.030(4) 0.022(5) 0.002(3) 0.003(3) -0.001(3) C003 0.026(4) 0.019(4) 0.022(5) -0.006(3) 0.002(4) -0.002(3) C007 0.029(5) 0.023(4) 0.026(5) -0.007(4) -0.001(4) -0.002(4) C008 0.030(5) 0.021(4) 0.025(5) -0.003(4) -0.010(4) 0.000(4) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co01 Co Uani 0.25000 0.75000 0.00000 1.000 0.0236(12) d SP . . O1 O Uani 0.3308(5) 0.8332(14) 0.2208(13) 1.000 0.030(2) d U . . O2 O Uani 0.3130(5) 1.1581(15) 0.2875(14) 1.000 0.031(3) d U . . O3 O Uani 0.1961(5) 1.0334(14) -0.0129(14) 1.000 0.030(3) d D . . C002 C Uani 0.3526(6) 0.9973(15) 0.2970(15) 1.000 0.024(3) d U . . C003 C Uani 0.4273(6) 0.9993(14) 0.4035(14) 1.000 0.023(3) d U . . C007 C Uani 0.4661(6) 0.8164(16) 0.4441(16) 1.000 0.027(3) d U . . C008 C Uani 0.4620(6) 1.1844(16) 0.4607(15) 1.000 0.027(3) d U . . H1 H Uiso 0.157(3) 1.119(8) 0.031(8) 1.000 0.0440 d DU . . H007 H Uiso 0.44317 0.69296 0.40655 1.000 0.0320 c RU . . H008 H Uiso 0.43687 1.30743 0.43504 1.000 0.0320 c RU . . H2A H Uiso 0.234(10) 1.05(7) 0.10(3) 0.12(12) 0.0450 d DUP A 1 H2B H Uiso 0.198(4) 1.115(9) -0.125(6) 0.88(12) 0.0450 d DUP A 2 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Co01 O3 94.3(5) . . . yes O1 Co01 O2 95.2(6) . . 4_574 yes O1 Co01 O2 84.8(6) . . 6_545 yes O1 Co01 O1 180.00 . . 7_565 yes O1 Co01 O3 85.7(5) . . 7_565 yes O2 Co01 O3 91.1(5) 4_574 . . yes O2 Co01 O3 88.9(5) 6_545 . . yes O1 Co01 O3 85.7(5) 7_565 . . yes O3 Co01 O3 180.00 . . 7_565 yes O2 Co01 O2 180.00 4_574 . 6_545 yes O1 Co01 O2 84.8(6) 7_565 . 4_574 yes O2 Co01 O3 88.9(5) 4_574 . 7_565 yes O1 Co01 O2 95.2(6) 7_565 . 6_545 yes O2 Co01 O3 91.1(5) 6_545 . 7_565 yes O1 Co01 O3 94.3(5) 7_565 . 7_565 yes O2 Co01 H2A 84(6) 6_545 . . no O1 Co01 H2A 113(5) 7_565 . . no O3 Co01 H2A 153(6) 7_565 . . no H2A Co01 H2A 180.00 . . 7_565 no O2 Co01 H2A 84(8) 4_574 . 7_565 no O2 Co01 H2A 96(8) 6_545 . 7_565 no O1 Co01 H2A 67(6) 7_565 . 7_565 no O3 Co01 H2A 27(6) 7_565 . 7_565 no O1 Co01 H2A 113(6) . . 7_565 no O3 Co01 H2A 27(6) . . . no O1 Co01 H2A 67(5) . . . no O2 Co01 H2A 96(6) 4_574 . . no O3 Co01 H2A 153(6) . . 7_565 no Co01 O1 C002 135.2(8) . . . yes Co01 O2 C002 123.6(8) 4_575 . . yes Co01 O3 H1 147(3) . . . no Co01 O3 H2B 116(4) . . . no H1 O3 H2A 97(16) . . . no Co01 O3 H2A 78.00 . . . no H1 O3 H2B 95(5) . . . no O1 C002 O2 123.3(11) . . . yes O1 C002 C003 116.9(9) . . . yes O2 C002 C003 119.8(10) . . . yes C002 C003 C008 120.5(9) . . . no C002 C003 C007 120.3(9) . . . no C007 C003 C008 119.1(11) . . . no C003 C007 C008 121.2(10) . . 3_676 no C003 C008 C007 119.7(10) . . 3_676 no C003 C007 H007 119.00 . . . no C008 C007 H007 119.00 3_676 . . no C003 C008 H008 120.00 . . . no C007 C008 H008 120.00 3_676 . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co01 O1 2.078(16) . . yes Co01 O3 2.093(16) . . yes Co01 O2 2.149(16) . 4_574 yes Co01 O2 2.149(16) . 6_545 yes Co01 O1 2.078(16) . 7_565 yes Co01 O3 2.093(16) . 7_565 yes Co01 H2A 2.1(4) . 7_565 no Co01 H2A 2.1(4) . . no O1 C002 1.245(16) . . yes O2 C002 1.271(16) . . yes O3 H2B 0.98(5) . . no O3 H1 1.00(6) . . no O3 H2A 1.0(3) . . no C002 C003 1.459(18) . . no C003 C008 1.399(17) . . no C003 C007 1.398(17) . . no C007 C008 1.384(18) . 3_676 no C007 H007 0.9300 . . no C008 H008 0.9300 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O3 H1 O1 1.00(6) 2.27(6) 2.99(2) 128(4) 6_555 yes O3 H2B O2 0.98(5) 1.89(6) 2.83(2) 159(5) 7_575 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Co01 O1 C002 -14.1(12) . . . . no O2 Co01 O1 C002 77.4(12) 4_574 . . . no O2 Co01 O1 C002 -102.6(12) 6_545 . . . no O3 Co01 O1 C002 165.9(12) 7_565 . . . no Co01 O1 C002 O2 22.4(18) . . . . no Co01 O1 C002 C003 -158.4(8) . . . . no Co01 O2 C002 O1 97.3(12) 4_575 . . . no Co01 O2 C002 C003 -81.9(12) 4_575 . . . no O1 C002 C003 C007 -11.1(16) . . . . no O1 C002 C003 C008 166.6(10) . . . . no O2 C002 C003 C007 168.1(11) . . . . no O2 C002 C003 C008 -14.1(16) . . . . no C002 C003 C007 C008 177.7(10) . . . 3_676 no C008 C003 C007 C008 -0.1(16) . . . 3_676 no C002 C003 C008 C007 -177.7(10) . . . 3_676 no C007 C003 C008 C007 0.1(16) . . . 3_676 no C003 C007 C008 C003 0.1(17) . . 3_676 3_676 no