#------------------------------------------------------------------------------ #$Date: 2023-09-06 04:59:59 +0300 (Wed, 06 Sep 2023) $ #$Revision: 286222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300712.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_2300712 loop_ _publ_author_name 'Ruth, Paul Niklas' 'Graw, Nico' 'Ernemann, Tobias' 'Herbst-Irmer, Regine' 'Stalke, Dietmar' _publ_section_title ; Indium K\a radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors ; _journal_coeditor_code NB5354 _journal_issue 5 _journal_name_full 'Journal of Applied Crystallography' _journal_paper_doi 10.1107/S1600576723007215 _journal_volume 56 _journal_year 2023 _chemical_formula_moiety 'C4 Co Sc3' _chemical_formula_sum 'C4 Co Sc3' _chemical_formula_weight 241.85 _space_group_crystal_system orthorhombic _space_group_IT_number 71 _space_group_name_Hall '-I 2 2' _space_group_name_H-M_alt 'I m m m' _audit_creation_method SHELXL-2019/2 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.383(2) _cell_length_b 4.373(2) _cell_length_c 11.991(3) _cell_measurement_reflns_used 9909 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 41.1945 _cell_measurement_theta_min 2.4535 _cell_volume 177.39(14) _computing_cell_refinement 'Bruker SAINT V8.40B' _computing_data_collection 'Bruker APEX2 v2012.2' _computing_data_reduction 'Bruker SAINT V8.40B' _computing_molecular_graphics 'VESTA 3.5.7' _computing_publication_material 'VESTA 3.5.7' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)' _diffrn_ambient_temperature 100(2) _diffrn_detector_type 'Dectris Eiger 2 CdTe 1M' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type InK\a _diffrn_radiation_wavelength 0.5134 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_unetI/netI 0.0067 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 29081 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 17.941 _diffrn_reflns_theta_max 41.211 _diffrn_reflns_theta_min 2.454 _diffrn_source 'Excillum In Metaljet D2 70 kV' _exptl_absorpt_coefficient_mu 3.893 _exptl_absorpt_correction_T_max 0.9168 _exptl_absorpt_correction_T_min 0.7275 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour violet _exptl_crystal_density_diffrn 4.528 _exptl_crystal_description needle _exptl_crystal_F_000 228 _exptl_crystal_size_max 0.592 _exptl_crystal_size_mid 0.063 _exptl_crystal_size_min 0.031 _refine_diff_density_max 0.912 _refine_diff_density_min -1.184 _refine_diff_density_rms 0.196 _refine_ls_extinction_coef 0.048(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.233 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 18 _refine_ls_number_reflns 928 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.233 _refine_ls_R_factor_all 0.0097 _refine_ls_R_factor_gt 0.0096 _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^)+(0.0104P)^2^+0.0755P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0259 _refine_ls_wR_factor_ref 0.0260 _reflns_Friedel_coverage 0.000 _reflns_number_gt 916 _reflns_number_total 928 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5354sup1.cif _cod_data_source_block ScCoC_eiger _cod_database_code 2300712 _shelx_shelxl_version_number 2019/2 _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_min 0.206 _shelx_estimated_absorpt_t_max 0.889 _shelx_res_file ; TITL sad5_a.res in Immm sad5.res created by SHELXL-2019/2 at 16:07:39 on 29-Aug-2022 REM Old TITL sad5 in Immm REM SHELXT solution in Immm: R1 0.053, Rweak 0.020, Alpha 0.032 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C4 Sc3 Co CELL 0.51340 3.383 4.373 11.991 90.0000 90.0000 90.0000 ZERR 2.000 0.002 0.002 0.003 0.0000 0.0000 0.0000 LATT 2 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SFAC C SC CO UNIT 8 6 2 TEMP -173.150 SIZE 0.592 0.063 0.031 L.S. 10 BOND LIST 4 ACTA FMAP 2 PLAN 20 WGHT 0.010400 0.075500 EXTI 0.048350 FVAR 0.87466 SC1 2 0.000000 0.500000 0.500000 10.12500 0.00266 0.00420 = 0.00252 0.00000 0.00000 0.00000 SC2 2 0.500000 0.500000 0.188055 10.25000 0.00266 0.00243 = 0.00241 0.00000 0.00000 0.00000 CO1 3 0.500000 1.000000 0.500000 10.12500 0.00894 0.00221 = 0.00215 0.00000 0.00000 0.00000 C1 1 0.500000 0.666367 0.375086 10.50000 0.00440 0.00349 = 0.00379 0.00022 0.00000 0.00000 HKLF 4 REM sad5_a.res in Immm REM wR2 = 0.0260, GooF = S = 1.233, Restrained GooF = 1.233 for all data REM R1 = 0.0096 for 916 Fo > 4sig(Fo) and 0.0097 for all 928 data REM 18 parameters refined using 0 restraints END WGHT 0.0105 0.0761 REM Highest difference peak 0.912, deepest hole -1.184, 1-sigma level 0.196 Q1 1 0.5000 1.0000 0.5360 10.25000 0.05 0.91 Q2 1 0.5000 0.8982 0.5000 10.25000 0.05 0.75 Q3 1 0.6944 0.9355 0.5000 10.50000 0.05 0.58 Q4 1 0.5000 0.5000 0.1514 10.25000 0.05 0.43 Q5 1 0.6643 1.0000 0.5696 10.50000 0.05 0.42 Q6 1 0.3123 0.5000 0.2754 10.50000 0.05 0.40 Q7 1 0.2219 1.0000 0.4519 10.50000 0.05 0.39 Q8 1 0.6343 0.9413 0.5492 11.00000 0.05 0.38 Q9 1 0.7456 1.0000 0.5909 10.50000 0.05 0.37 Q10 1 0.7356 0.7288 0.3970 11.00000 0.05 0.36 Q11 1 0.0786 0.5000 0.4618 10.50000 0.05 0.36 Q12 1 0.7009 0.8176 0.3710 11.00000 0.05 0.36 Q13 1 0.3300 0.5000 0.3820 10.50000 0.05 0.33 Q14 1 0.1442 0.5000 0.5000 10.25000 0.05 0.33 Q15 1 0.7369 0.8672 0.5507 11.00000 0.05 0.32 Q16 1 0.1360 0.3972 0.5000 10.50000 0.05 0.32 Q17 1 0.6981 0.7222 0.4391 11.00000 0.05 0.31 Q18 1 0.2503 0.4197 0.1273 11.00000 0.05 0.31 Q19 1 0.7155 0.7871 0.4146 11.00000 0.05 0.31 Q20 1 0.7804 0.6514 0.4378 11.00000 0.05 0.31 ; _shelx_res_checksum 4467 _shelx_hkl_file ; -2 0 0 9590.23 227.967 28 2 0 0 9032.80 227.089 4 2 0 0 9642.34 226.565 5 2 0 0 8596.17 228.177 13 2 0 0 9999.99 233.022 16 2 0 0 8605.38 227.276 18 2 0 0 9671.81 227.394 21 -2 0 0 9778.37 226.605 24 -2 0 0 9301.85 226.945 26 -4 0 0 3769.18 94.5788 27 -4 0 0 3787.59 95.1272 28 -4 0 0 3773.22 92.4587 24 -4 0 0 3799.85 93.2484 26 4 0 0 3770.04 93.7597 6 4 0 0 3760.86 92.9542 7 4 0 0 3664.43 95.9450 13 4 0 0 3819.93 104.978 16 4 0 0 3706.72 93.9960 18 4 0 0 3710.67 94.0770 21 -4 0 0 3750.18 91.7630 23 -4 0 0 3817.24 91.4147 8 -4 0 0 3741.78 95.3602 17 -4 0 0 3753.25 92.5195 22 4 0 0 3847.09 92.4615 5 4 0 0 3745.94 93.6701 4 -6 0 0 1723.58 43.3182 9 -6 0 0 1757.61 49.7308 14 -6 0 0 1750.05 45.4770 19 -6 0 0 1723.32 48.2003 28 6 0 0 1741.32 46.1765 6 6 0 0 1727.15 57.6583 15 6 0 0 1684.86 60.6632 16 6 0 0 1728.09 48.9293 20 6 0 0 1725.79 44.8026 7 6 0 0 1744.52 44.5830 12 6 0 0 1741.73 46.5867 21 -6 0 0 1666.41 44.0295 24 -6 0 0 1687.02 45.2340 26 6 0 0 1730.67 45.9813 4 6 0 0 1728.75 44.0435 5 8 0 0 694.361 20.7554 7 8 0 0 700.255 22.5493 21 8 0 0 657.225 35.3273 16 8 0 0 706.755 19.7409 5 8 0 0 697.258 20.4499 12 8 0 0 711.501 21.0113 1 1 -1 0 13.6091 0.74057 27 -1 1 0 14.1436 0.81746 22 1 1 0 13.3224 0.72161 5 1 1 0 13.3646 0.69554 6 1 1 0 12.8819 0.69506 7 1 1 0 14.3930 0.64074 1 -1 1 0 12.9642 1.60033 16 1 1 0 15.2347 0.91114 20 -1 -1 0 13.5978 1.38723 17 -1 -1 0 14.1887 0.70045 19 -1 -1 0 13.6853 0.92337 20 -1 -1 0 11.9058 1.08207 21 -1 1 0 14.7336 1.63137 17 -1 1 0 13.3374 0.73719 21 -1 -1 0 19.5281 1.87321 27 -1 -1 0 13.7001 1.05996 28 -1 1 0 13.3715 0.45110 2 -1 1 0 13.0992 0.57802 3 1 1 0 12.8004 0.70716 19 -1 1 0 12.5954 0.42601 11 -1 -1 0 16.4089 1.22379 14 -1 -1 0 13.1417 0.66800 23 -1 -1 0 13.4331 0.56737 24 -1 -1 0 17.8013 1.37110 25 -1 -1 0 12.7496 0.65305 26 1 -1 0 13.0960 0.76184 1 1 -1 0 13.3352 0.44768 2 1 -1 0 14.2636 0.61075 3 1 -1 0 13.1006 0.84113 6 1 -1 0 13.8652 0.44581 11 1 -1 0 12.7995 1.94720 15 1 -1 0 14.5366 1.63634 17 1 -1 0 13.7338 1.26886 20 1 -1 0 12.3478 0.78045 22 1 -1 0 13.3300 0.44414 23 1 -1 0 12.8772 0.57660 25 1 1 0 11.8867 0.58533 10 1 1 0 14.9455 1.31975 14 -1 -1 0 13.1487 0.71228 22 -1 -1 0 12.8478 0.72162 6 -1 -1 0 13.6418 0.43409 9 -1 -1 0 13.7860 0.59097 10 1 1 0 19.4316 1.93198 15 -1 -1 0 13.6509 1.71544 15 -1 -1 0 11.7888 2.12386 16 1 1 0 11.8809 0.83415 4 -1 1 0 12.9152 0.55417 5 -1 1 0 13.0813 0.72966 10 1 1 0 13.5325 2.38120 16 1 1 0 13.2237 1.15514 21 3 -1 0 1.87851 0.60855 4 3 -1 0 1.81863 0.71507 6 3 1 0 2.14583 1.10448 18 3 1 0 2.18815 0.92987 20 -3 -1 0 2.16509 0.88558 28 -3 -1 0 2.86347 1.51255 27 3 -1 0 6.65970 0.72176 5 3 1 0 0.87718 1.66749 16 -3 1 0 3.61051 0.88476 27 -3 1 0 2.13881 0.28381 2 -3 1 0 2.56198 0.38621 8 -3 1 0 2.57164 1.26995 17 -3 1 0 2.43872 0.64695 22 -3 -1 0 1.98614 0.84434 25 3 1 0 1.78243 1.67568 13 3 -1 0 2.25806 0.67706 1 -3 -1 0 2.68903 0.61970 26 -3 1 0 2.23233 0.50324 25 3 -1 0 3.21175 0.65768 7 3 -1 0 2.90244 0.65341 12 3 -1 0 2.17970 1.78523 15 3 -1 0 1.56239 1.38449 16 3 -1 0 3.30003 1.10772 20 3 -1 0 1.97664 0.66205 21 3 1 0 2.05245 0.57429 1 3 1 0 2.34168 0.71155 4 3 1 0 3.21222 0.67997 5 3 1 0 2.56741 0.69099 6 -3 -1 0 2.43497 0.25961 8 -3 -1 0 2.53793 0.39874 9 -3 -1 0 2.85490 1.19325 14 -3 -1 0 2.12366 0.50125 23 3 1 0 1.52026 1.62404 15 -3 1 0 2.68655 0.32289 23 -3 -1 0 2.51118 0.46991 24 3 1 0 3.63060 1.02446 21 -3 -1 0 2.46686 0.65462 19 -5 -1 0 16.9860 2.05035 26 -5 -1 0 15.4820 1.72966 22 5 1 0 19.5140 2.03502 1 -5 -1 0 18.8906 1.81360 10 -5 -1 0 26.8121 4.52343 27 -5 -1 0 18.2708 2.64880 25 -5 -1 0 22.5774 3.57156 17 -5 -1 0 14.1601 2.85786 28 -5 1 0 19.2371 0.99628 2 -5 1 0 21.1339 1.36192 8 5 -1 0 22.3394 2.60991 21 -5 1 0 16.5830 1.51904 25 -5 1 0 18.3360 2.55294 26 -5 1 0 17.6011 2.28864 27 -5 1 0 21.6496 3.90401 28 5 -1 0 19.9189 2.39288 1 5 -1 0 20.9801 2.56842 4 5 -1 0 20.6932 2.00332 5 5 -1 0 19.5450 2.15159 7 5 -1 0 17.3221 4.97439 16 -5 -1 0 16.8918 1.34166 9 5 1 0 16.7194 2.94741 20 5 1 0 16.9115 2.29059 4 5 1 0 18.1082 1.94796 5 5 1 0 19.3686 2.45456 6 5 1 0 21.4466 2.36502 7 5 1 0 19.5345 1.99922 12 5 1 0 20.1226 4.66067 13 5 1 0 14.9357 4.91474 15 -5 -1 0 19.0148 0.89704 8 -5 1 0 20.6493 2.14935 24 -5 1 0 23.0386 2.15021 22 -5 1 0 19.9698 3.60631 17 -5 -1 0 20.4696 1.86927 24 5 1 0 21.1941 3.36349 18 -5 -1 0 21.9599 1.79393 23 5 1 0 17.4423 5.66297 16 5 1 0 17.5143 2.72188 21 7 -1 0 24.0494 2.91369 7 7 1 0 26.3145 4.34711 21 7 1 0 26.2462 3.00584 1 -7 -1 0 20.6073 2.88323 19 7 -1 0 26.1170 5.09134 20 7 -1 0 28.1565 8.42267 16 7 1 0 18.4483 2.35581 12 7 -1 0 18.4866 8.08503 15 7 -1 0 21.1725 2.75139 12 -7 1 0 22.8386 2.29087 9 7 -1 0 21.5405 2.27787 5 7 -1 0 25.0756 3.64993 6 7 -1 0 21.7141 3.39225 21 -7 -1 0 20.3267 2.16005 10 7 1 0 24.1149 9.54195 16 7 1 0 26.9897 3.61323 4 7 1 0 24.0544 2.79005 5 7 1 0 27.5491 3.29412 7 -7 -1 0 28.2355 5.49614 14 0 2 0 7952.53 206.261 2 0 -2 0 9060.09 206.085 7 0 2 0 8238.90 208.506 13 0 -2 0 9032.82 206.787 19 0 -2 0 8740.35 206.193 20 0 -2 0 9008.65 206.376 10 0 2 0 8062.13 207.457 18 0 2 0 8338.02 206.805 22 0 2 0 7725.05 206.051 8 0 -2 0 9075.60 207.506 14 0 -2 0 8641.68 206.818 15 0 -2 0 8463.05 206.035 6 0 2 0 8517.97 208.677 17 2 2 0 5432.66 131.093 28 -2 -2 0 5248.27 129.953 23 -2 -2 0 5460.38 129.591 24 -2 -2 0 5205.12 130.056 22 -2 2 0 5159.79 129.222 2 -2 -2 0 5144.60 132.742 27 -2 -2 0 5461.12 129.847 3 -2 -2 0 5474.29 130.006 19 2 2 0 5507.39 130.184 5 2 2 0 5351.85 129.969 6 2 2 0 5460.28 130.639 20 2 -2 0 5382.44 129.643 27 -2 2 0 5127.75 132.892 17 -2 2 0 5014.53 130.133 21 -2 2 0 5186.93 130.420 22 2 -2 0 5244.12 130.305 1 2 -2 0 5361.97 129.209 2 2 -2 0 5485.48 129.926 7 2 -2 0 5637.65 130.162 12 2 -2 0 5157.85 135.441 15 -2 -2 0 5527.36 130.801 28 2 2 0 5374.15 129.734 24 2 2 0 5296.00 130.196 19 2 -2 0 5168.23 130.639 6 2 2 0 5488.54 130.123 26 -2 2 0 5338.78 134.374 16 2 -2 0 5342.69 129.348 25 -2 -2 0 5482.20 129.945 26 -2 -2 0 5237.96 129.153 9 -2 -2 0 5350.78 129.637 10 -2 -2 0 5493.48 130.869 14 -2 -2 0 5278.90 132.077 17 2 2 0 5206.83 129.664 1 2 2 0 5262.28 130.085 7 2 2 0 5198.44 135.467 13 2 2 0 5176.64 131.589 14 2 2 0 5421.27 132.985 15 2 2 0 5708.72 140.314 16 2 2 0 5172.05 133.045 18 -2 -2 0 5248.01 131.265 25 2 -2 0 5316.08 131.681 20 2 2 0 5488.06 131.476 21 2 -2 0 5343.29 129.727 3 2 2 0 5544.26 130.416 4 -2 2 0 5476.99 129.145 11 -4 2 0 2069.85 55.6555 17 -4 -2 0 2009.91 55.8427 27 4 -2 0 2005.64 61.3003 15 4 -2 0 2150.62 52.2364 12 4 2 0 1982.47 57.9931 13 -4 -2 0 2093.95 53.1989 28 4 2 0 2071.78 51.6073 1 4 2 0 2065.35 52.8180 4 4 2 0 2051.83 52.3001 6 4 -2 0 2093.54 55.0994 20 4 2 0 2133.21 52.1735 7 -4 2 0 2051.63 50.8183 8 4 2 0 2075.08 54.2262 21 4 -2 0 2118.25 52.4844 1 -4 -2 0 2081.53 51.0705 24 -4 -2 0 2095.13 50.4916 9 -4 -2 0 2100.73 51.1892 10 -4 -2 0 2072.96 51.4827 23 -4 -2 0 2045.67 53.4813 25 -4 -2 0 2118.55 51.7209 26 4 -2 0 2010.61 53.3175 6 4 2 0 2082.32 53.8373 20 4 2 0 1995.23 58.8788 15 4 2 0 2052.68 67.4582 16 -4 2 0 2080.24 52.0531 22 4 -2 0 2018.00 51.7992 7 4 -2 0 2025.46 50.8559 5 4 2 0 2009.85 55.0398 18 -6 2 0 957.252 26.1105 24 6 2 0 888.936 43.2872 16 -6 2 0 988.627 24.3556 8 -6 2 0 980.520 32.8117 17 6 2 0 939.594 26.2113 7 6 2 0 959.066 25.3874 12 -6 2 0 944.240 27.5209 26 -6 2 0 956.890 31.1926 28 6 -2 0 946.037 26.7697 1 6 -2 0 931.498 27.7303 6 -6 -2 0 937.050 25.0957 3 6 -2 0 973.553 26.0913 7 6 -2 0 942.442 39.1201 15 -6 -2 0 969.387 25.0462 10 6 2 0 966.553 29.1968 21 -6 -2 0 971.699 24.6225 9 -6 2 0 944.538 26.6693 22 6 -2 0 910.956 30.2417 20 6 2 0 920.060 28.6601 1 6 2 0 951.739 27.3830 4 6 2 0 956.687 26.0687 5 6 2 0 948.128 26.6593 6 -6 -2 0 981.553 28.2951 28 -6 -2 0 940.170 24.8457 24 -6 -2 0 942.748 28.5353 14 -6 -2 0 953.095 25.9646 19 -6 -2 0 937.192 25.7940 26 8 -2 0 406.989 13.7180 12 8 2 0 374.249 29.3854 16 -8 2 0 391.346 21.1924 14 -8 2 0 393.395 15.1773 19 8 -2 0 420.783 13.4032 7 -8 2 0 406.930 12.5395 9 8 2 0 396.738 13.2998 5 8 2 0 412.611 16.7216 21 8 2 0 388.342 13.5316 7 8 -2 0 423.197 14.3235 1 8 2 0 413.557 13.0095 1 1 -3 0 439.425 12.6555 19 -1 3 0 430.257 12.2667 22 1 3 0 428.950 15.3806 13 1 -3 0 453.872 14.1578 14 1 3 0 412.379 10.8983 9 -1 -3 0 426.463 12.6073 14 -1 -3 0 452.620 11.9402 19 1 -3 0 456.320 11.8901 10 1 -3 0 404.768 11.1402 11 1 3 0 442.101 11.7195 5 1 3 0 436.223 11.7980 26 -1 -3 0 448.923 11.6948 23 1 3 0 436.243 10.9644 8 1 -3 0 446.734 11.7527 6 1 3 0 446.500 12.1690 22 -1 -3 0 461.586 11.5394 24 1 3 0 466.970 11.3841 7 1 3 0 466.843 18.4067 16 -1 3 0 438.653 14.7156 17 -1 3 0 430.934 12.3973 18 1 3 0 425.611 13.7831 18 1 3 0 454.514 12.7326 21 -1 -3 0 440.180 11.9367 26 -1 3 0 446.636 11.2925 2 -1 3 0 429.322 13.3219 13 -1 -3 0 430.570 11.5049 3 -1 -3 0 436.829 11.4598 10 -1 -3 0 444.191 12.9586 28 -1 -3 0 458.912 12.9845 25 1 3 0 451.811 11.4206 24 1 -3 0 458.559 12.3814 20 1 -3 0 432.625 11.4327 3 1 -3 0 442.743 11.6471 1 1 3 0 447.527 14.5089 17 1 -3 0 448.408 14.5202 15 1 3 0 443.287 12.7090 28 -1 -3 0 438.537 14.2300 27 3 -3 0 184.628 7.56874 20 3 3 0 174.480 7.08384 28 3 3 0 176.519 5.92676 26 -3 -3 0 166.757 5.60293 19 3 3 0 175.126 5.17093 1 -3 -3 0 178.730 8.97815 27 3 -3 0 179.661 6.48694 6 -3 3 0 174.993 6.21207 22 3 -3 0 164.564 5.81293 12 3 3 0 166.178 9.78729 13 3 -3 0 167.400 5.34097 3 -3 -3 0 181.829 6.59652 28 3 -3 0 181.083 5.55833 7 -3 -3 0 167.382 4.49536 9 -3 -3 0 175.198 5.22649 10 -3 3 0 181.188 5.19935 8 -3 3 0 181.791 8.89093 17 -3 -3 0 173.236 6.46864 14 -3 -3 0 183.767 5.52795 3 3 3 0 181.062 13.5963 16 3 3 0 171.947 8.17825 18 3 3 0 181.641 7.41295 21 3 3 0 178.942 5.43338 24 3 3 0 173.912 5.74410 7 -3 3 0 171.325 4.54653 2 -3 -3 0 188.576 7.40830 25 3 3 0 173.468 6.19839 4 -3 -3 0 183.125 5.78747 23 -3 -3 0 179.519 5.14187 24 3 3 0 177.271 5.50635 6 -3 -3 0 174.947 5.57663 26 3 -3 0 174.486 10.7159 15 3 3 0 177.107 5.93155 5 3 -3 0 173.847 6.10941 1 5 3 0 34.9292 8.29312 16 5 3 0 40.6051 6.91785 13 5 3 0 43.3094 2.47405 1 -5 -3 0 45.5420 2.86995 19 5 -3 0 51.9050 4.22215 1 -5 -3 0 44.0652 4.22914 28 5 3 0 46.9692 3.06540 5 5 3 0 44.9728 2.86731 7 5 3 0 50.4704 5.11280 21 5 -3 0 49.5914 3.72451 6 5 -3 0 77.0016 11.4654 15 5 -3 0 48.9191 5.76135 20 -5 3 0 40.6671 3.25891 22 -5 3 0 39.8917 5.41788 17 -5 3 0 41.1179 2.13105 8 -5 -3 0 43.1617 4.24032 14 5 -3 0 42.9181 3.54879 12 5 3 0 42.0233 5.30792 18 -5 -3 0 44.3509 2.25644 24 5 -3 0 48.1513 2.96709 7 -5 -3 0 53.1991 3.38672 23 -5 -3 0 49.7760 5.08139 25 -5 -3 0 46.8745 3.21903 26 -5 -3 0 54.3248 7.34383 27 -5 -3 0 45.6435 2.55882 3 -5 -3 0 47.5065 2.36951 10 5 3 0 45.9832 3.96072 4 -7 3 0 7.69152 1.72142 9 7 3 0 9.73432 3.59527 21 -7 -3 0 7.64761 1.67640 3 7 -3 0 9.52043 2.64396 6 7 -3 0 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4 -8 13.3787 3.80174 18 -4 -4 -8 11.9036 1.94073 23 -4 -4 -8 12.4157 2.16248 26 4 4 -8 11.2230 2.43155 21 4 -4 8 12.0662 1.48548 11 -4 4 8 13.1523 4.43533 17 4 -4 8 13.6119 5.23885 27 -4 -4 -8 14.2760 3.59184 25 4 4 -8 14.1724 1.97089 5 -4 -4 -8 6.24166 5.50821 27 4 -4 8 11.0718 2.92346 25 4 4 -8 14.0137 1.18428 1 4 4 -8 14.2990 2.65978 4 -4 4 -8 13.2059 3.52944 17 4 4 8 12.1940 1.96531 5 4 4 8 15.5916 6.89299 16 4 4 8 9.60844 1.56397 7 4 -4 -8 15.4675 2.50177 1 4 -4 -8 12.5705 1.86960 12 4 -4 -8 10.1860 3.00944 20 -4 4 -8 14.2871 1.89251 22 4 4 8 12.8142 2.88703 21 -4 4 -8 13.4579 1.33291 8 4 -4 -8 14.2476 2.51572 6 -4 4 -8 11.0267 1.86640 24 4 -4 -8 13.4414 6.21350 15 -4 4 -8 8.23073 2.15919 26 -4 4 -8 13.6535 4.15154 28 -4 -4 8 13.7082 1.44808 3 4 4 8 13.3188 1.41469 4 -4 -4 8 12.0855 1.67484 11 6 4 -8 12.1230 2.55732 6 6 4 -8 15.2226 8.37082 16 -6 4 8 15.7114 1.85554 8 6 -4 8 15.5849 2.56329 12 -6 -4 -8 14.3823 2.66937 19 6 4 -8 11.1172 7.17807 13 6 4 -8 14.7300 2.43929 5 6 4 -8 9.43848 4.48290 18 -6 -4 -8 19.4644 4.28271 14 -6 -4 -8 20.0595 2.41512 10 6 -4 8 13.3669 2.58877 7 6 4 -8 13.7286 3.44450 21 6 4 -8 15.4543 2.05269 1 6 -4 8 16.7534 2.52874 1 6 4 -8 17.8351 3.82557 4 -6 4 8 19.6180 3.64437 22 6 4 -8 17.2606 4.23267 20 -6 4 8 14.5285 6.95273 17 -6 -4 -8 17.7139 2.37739 3 6 4 -8 16.9734 8.95738 15 6 -4 -8 17.3158 3.65355 6 6 4 8 19.7625 2.92505 5 -6 -4 8 12.3887 2.25499 3 6 -4 -8 17.6260 3.09696 1 6 -4 -8 17.7046 2.81507 12 6 -4 -8 16.2966 4.51003 20 6 4 8 13.3117 8.71042 16 -6 -4 8 17.7829 2.52245 11 -6 4 -8 17.6324 1.87052 8 -6 4 -8 14.8039 2.03091 9 6 -4 -8 16.3315 9.39653 15 6 4 8 21.0958 2.95474 7 6 4 8 18.4374 4.64228 21 1 5 -8 1988.30 58.8687 13 -1 -5 -8 2076.74 54.2429 28 -1 -5 -8 1958.64 50.5452 23 1 5 -8 2017.35 48.6958 9 -1 -5 -8 2095.48 53.6587 14 1 5 -8 2029.07 49.8782 5 -1 -5 -8 2005.67 50.3104 10 -1 -5 -8 1976.83 56.7944 27 -1 5 8 2035.04 51.8800 22 -1 5 8 2009.44 50.0827 2 1 5 -8 1900.56 49.3301 20 1 5 -8 2075.25 61.3961 16 1 5 -8 1956.75 50.7941 15 -1 -5 -8 1961.37 53.3544 25 -1 -5 -8 2068.88 51.5818 19 -1 -5 -8 2021.16 49.8021 9 1 5 -8 1956.98 50.8947 15 -1 5 8 2020.50 57.6947 17 -1 -5 -8 1961.31 49.8975 3 1 5 -8 2016.51 49.0206 6 1 5 -8 1988.00 49.3050 8 1 -5 8 1947.56 50.2465 3 1 5 -8 1938.73 49.3382 20 1 5 -8 2023.25 51.4465 21 1 5 -8 2047.94 51.2461 28 1 -5 8 2012.91 50.8879 11 1 5 -8 2081.72 49.9503 26 1 5 -8 1932.22 54.9134 18 1 5 -8 2067.92 49.3514 24 -1 -5 -8 2052.98 51.5849 26 -1 -5 -8 2022.87 50.4188 24 1 -5 -8 1933.04 56.8461 15 1 5 8 1973.65 56.1247 17 1 5 8 1975.40 50.3442 2 1 -5 -8 1975.64 51.9646 20 1 -5 -8 1963.47 54.8376 27 1 -5 -8 1968.32 52.1319 25 1 5 8 1991.50 49.2085 7 1 -5 -8 1974.34 49.9758 23 -1 -5 8 2033.52 50.1041 3 -1 5 -8 1975.50 51.6325 22 -1 5 -8 1969.95 49.5298 8 1 5 8 2024.68 51.3373 22 -1 5 -8 2006.71 57.0120 13 1 -5 -8 2012.67 54.8859 14 1 -5 -8 1959.58 50.5892 10 -1 5 -8 2049.91 54.0374 18 -1 5 -8 2043.14 57.2366 17 1 -5 -8 1997.38 50.8823 6 1 -5 -8 1997.07 52.1274 19 -1 5 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5 -8 1475.87 36.5861 8 3 -5 -8 1422.68 39.0266 6 3 5 8 1374.51 56.9583 16 3 5 8 1472.34 37.2104 7 -3 -5 8 1395.11 37.6486 11 -3 5 -8 1488.25 38.2767 22 -3 5 -8 1434.42 43.3403 17 3 5 8 1486.39 42.2210 17 3 5 8 1460.52 38.2016 5 3 -5 -8 1446.50 49.2251 15 3 5 8 1470.38 41.2138 21 -3 5 -8 1447.33 36.9132 9 5 -5 8 846.193 24.5112 7 -5 5 8 816.964 33.0979 17 5 5 -8 877.931 27.0734 4 5 5 -8 892.429 30.9583 18 -5 -5 -8 877.917 24.8958 19 5 -5 8 847.014 24.3056 12 -5 -5 -8 859.708 23.6708 3 5 5 -8 848.353 24.2776 5 -5 -5 -8 876.450 27.3808 14 -5 5 8 862.481 25.9726 22 5 5 -8 841.628 35.3908 13 5 5 -8 794.350 42.7188 16 5 5 -8 830.372 27.4482 21 5 -5 8 865.757 23.7977 1 -5 -5 -8 872.201 23.5812 10 5 5 8 780.599 44.9665 16 -5 5 -8 865.820 22.6848 8 5 -5 -8 864.733 24.7110 12 5 -5 -8 872.982 25.7307 1 5 5 8 840.864 28.3904 21 5 5 8 856.724 23.9815 7 -5 -5 8 834.241 22.9044 3 5 -5 -8 858.363 26.3214 6 5 -5 -8 851.543 28.9973 20 5 5 8 880.805 24.8589 5 -5 -5 8 896.412 24.2521 11 5 -5 -8 851.476 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10 6 0 14 17.9118 2.19788 12 -6 0 -14 8.57275 2.29762 19 6 0 -14 14.4292 4.70487 20 6 0 -14 12.2908 1.78869 12 6 0 -14 10.3030 2.79357 4 6 0 -14 14.3664 3.27368 6 -6 0 -14 14.7767 4.78463 14 6 0 -14 21.0079 2.99508 1 -6 0 14 15.9459 7.19186 17 -1 -1 -14 2033.36 51.0428 4 1 -1 14 2073.13 51.8730 2 -1 -1 -14 2060.92 54.2898 14 -1 1 14 2060.64 52.1876 2 -1 -1 -14 2136.52 53.3797 23 1 1 -14 2148.22 51.3035 24 -1 -1 -14 2041.34 52.6405 26 -1 -1 -14 2117.60 61.3631 27 -1 1 14 2124.04 52.5499 23 -1 -1 -14 2055.08 54.3070 28 -1 -1 -14 2067.68 51.9583 24 -1 -1 -14 2063.77 52.6771 19 1 1 -14 2160.73 51.4349 19 1 1 -14 2093.15 51.6446 26 1 1 -14 2188.84 51.1541 10 1 1 -14 2053.96 53.1361 4 1 1 -14 2157.43 51.9076 14 -1 1 14 2062.31 57.8638 27 -1 -1 -14 2139.79 57.0557 25 -1 -1 -14 2134.23 51.8876 9 -1 1 14 1986.92 53.5102 28 -1 1 14 2062.51 52.2755 26 -1 1 14 2048.66 52.1935 11 -1 -1 -14 2111.11 52.0281 10 1 1 -14 2120.02 52.4986 28 -1 1 14 1990.50 51.6949 24 1 -1 14 2177.11 52.7234 11 1 1 -14 2111.18 51.7785 9 -1 1 14 2074.76 54.9904 25 -1 1 -14 2124.60 51.8290 8 1 1 14 2112.78 52.7136 22 -1 1 -14 2040.87 51.9622 10 1 -1 -14 2136.54 51.7488 10 1 1 14 2089.50 52.1173 2 1 -1 -14 2199.04 51.9735 24 -1 1 -14 2193.52 51.9399 24 1 1 14 2107.88 52.4111 24 1 1 14 2008.25 52.6933 23 -1 -1 14 2000.10 58.6074 27 1 1 14 2008.29 55.3056 25 1 1 14 2083.65 53.2021 26 1 -1 -14 2193.12 54.3705 28 -1 1 -14 2088.29 52.6575 19 -1 1 -14 2116.29 52.5425 26 -1 1 -14 2112.82 54.8443 14 1 1 14 2106.33 52.6989 11 1 -1 -14 2185.14 52.8921 4 -1 -1 14 1997.28 55.3049 25 1 1 14 2131.70 55.4375 28 1 1 14 2096.93 56.0464 17 1 1 14 1996.82 58.5006 27 1 -1 -14 2185.17 52.7089 26 1 -1 -14 2174.59 52.4521 19 -1 -1 14 2026.93 52.6730 23 1 -1 -14 2151.66 53.5792 14 -1 1 -14 2109.86 54.0594 28 -3 -1 -14 1393.04 40.7132 25 3 -1 14 1474.14 44.7261 16 -3 1 14 1444.81 36.4718 2 -3 1 14 1417.92 35.9205 11 -3 -1 -14 1409.25 35.9408 9 -3 -1 -14 1486.74 35.6865 8 -3 1 14 1467.51 45.6809 17 3 1 -14 1460.91 45.0660 13 3 1 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12.5640 3 1 4 19 431.031 13.7140 22 -1 4 -19 435.165 11.9721 24 1 -4 -19 423.210 13.3619 23 -1 4 -19 428.490 12.8101 26 -1 4 -19 435.729 22.4359 13 -1 4 -19 435.536 16.2441 14 1 4 19 451.020 18.9210 17 -1 -4 19 424.152 13.2749 11 -1 -4 19 426.781 12.7475 2 -1 4 -19 448.281 11.9772 9 1 -4 -19 418.059 13.0070 9 1 -4 -19 415.498 22.4291 27 3 4 -19 331.944 13.5126 20 3 4 -19 325.979 16.8005 18 3 -4 19 321.825 10.7575 11 -3 4 19 314.486 10.3746 2 -3 -4 -19 307.176 11.4594 19 -3 -4 -19 305.087 10.2168 10 3 4 -19 316.129 11.6464 6 -3 -4 -19 324.851 9.80792 9 3 4 -19 297.615 12.5042 4 -3 -4 -19 303.942 13.5849 14 -3 4 19 308.595 12.7778 22 -3 4 19 324.750 19.6103 17 3 4 -19 300.239 19.5309 15 3 4 -19 317.909 20.3908 13 -3 4 -19 326.630 9.67910 8 -3 4 -19 323.255 9.56863 9 3 -4 -19 306.704 14.6298 20 3 4 19 305.878 10.4814 7 3 -4 -19 288.161 10.3438 10 3 4 19 317.112 10.3353 2 3 -4 -19 281.005 11.8405 1 -3 4 -19 313.770 19.1125 13 -3 4 -19 301.459 15.1100 18 -3 -4 19 323.195 10.6986 11 3 -4 -19 301.133 14.7170 18 3 -4 -19 305.405 21.6048 15 3 -4 -19 294.931 18.6326 13 3 -4 -19 308.203 9.87935 12 3 -4 -19 309.193 12.8399 6 -5 -4 -19 186.395 7.52171 10 -5 4 19 179.251 10.3667 22 5 4 -19 174.001 10.0429 4 5 -4 19 182.836 9.49198 7 -5 -4 -19 190.979 8.97449 19 5 4 -19 129.148 12.6906 18 -5 4 19 190.710 7.22998 2 -5 -4 -19 186.351 6.71892 9 -5 -4 -19 191.052 13.8370 14 -5 4 19 195.420 20.2362 17 -5 4 -19 181.853 6.71372 9 -5 4 -19 179.316 9.70304 19 5 -4 -19 134.867 20.9389 15 5 -4 -19 172.376 15.2677 20 5 -4 -19 184.338 10.3369 6 5 -4 -19 167.030 9.36448 1 -5 4 -19 167.588 14.9907 14 -5 -4 19 183.415 7.51730 2 -5 4 -19 167.068 6.49163 8 5 4 19 181.420 8.15272 7 -5 -4 19 186.237 7.59184 11 0 5 -19 109.338 13.7874 13 0 5 -19 118.456 4.07475 9 0 5 19 121.299 12.2355 17 0 -5 19 116.335 5.20895 3 0 -5 19 109.778 5.21217 11 0 -5 -19 113.649 4.11378 3 0 5 -19 106.809 10.3619 18 0 5 19 112.664 5.10531 2 0 5 -19 110.471 4.52573 8 0 -5 -19 119.170 6.31538 19 0 -5 -19 118.097 9.32070 14 0 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4.50120 9 4 -5 19 100.062 5.61788 11 -4 5 19 85.9494 13.4206 17 4 5 -19 71.7773 9.70703 18 4 5 -19 77.0389 13.1488 13 -4 -5 -19 88.5235 4.72495 3 -4 5 19 93.1326 4.84705 2 -4 -5 19 89.5348 4.94654 2 4 -5 -19 94.0771 7.03004 6 4 5 19 81.8561 18.5662 16 4 5 19 94.4344 5.89961 5 4 5 19 92.9636 9.75810 21 -4 -5 19 86.5181 4.99205 11 4 -5 -19 75.1741 7.21619 1 -4 5 -19 89.6900 4.22338 9 -4 5 -19 94.4829 4.28867 8 4 -5 -19 84.2676 9.77623 20 4 -5 -19 84.3279 5.09439 12 4 -5 -19 82.1919 16.1366 15 -1 6 19 146.384 8.10540 22 1 -6 19 156.351 5.70790 2 -1 -6 -19 148.795 6.21377 9 -1 6 19 150.157 15.1000 17 -1 -6 -19 156.371 7.84364 19 -1 -6 -19 155.395 6.44044 10 1 -6 19 146.322 6.47363 11 -1 6 19 143.776 6.30327 2 -1 -6 -19 155.712 5.65791 3 -1 -6 -19 137.349 11.1496 14 1 6 -19 144.941 7.75699 4 1 6 -19 161.936 5.81497 8 1 6 -19 149.520 16.6799 13 1 6 -19 123.283 12.0023 18 1 -6 19 150.695 6.68343 3 1 -6 -19 146.859 7.77226 6 -1 6 -19 170.260 17.3433 13 -1 -6 19 156.864 6.18196 2 1 -6 -19 141.618 9.13630 20 -1 6 -19 154.276 5.23100 9 1 6 19 151.341 12.8709 17 -1 -6 19 152.455 6.31066 3 1 6 19 144.788 7.48518 22 1 -6 -19 121.497 15.0744 15 1 -6 -19 148.488 6.45796 10 -1 6 -19 156.312 12.9440 18 -1 6 -19 154.685 5.80143 8 1 -6 -19 159.661 12.9563 14 1 -6 -19 149.517 8.29184 19 -3 6 19 104.669 8.53923 22 -3 6 19 113.631 5.46725 2 3 6 -19 112.889 7.52113 4 3 -6 19 117.572 5.91365 11 -3 -6 -19 100.878 9.37498 14 -3 -6 -19 110.561 5.12795 9 -3 6 19 96.4307 14.1471 17 -3 -6 -19 116.978 7.08011 19 -3 -6 -19 106.856 5.47051 10 -3 -6 -19 115.525 5.20816 3 -3 6 -19 114.407 4.72254 9 -3 6 -19 133.622 11.5506 18 -3 6 -19 109.676 4.86420 8 3 -6 -19 116.458 6.28523 10 -3 6 -19 131.120 15.4992 13 3 -6 -19 99.1954 9.66439 20 3 -6 -19 108.621 7.38664 6 -3 -6 19 118.949 5.85174 11 3 -6 -19 100.044 16.5051 15 -3 -6 19 111.353 5.64047 2 3 6 19 116.474 5.79686 2 3 -6 -19 112.024 5.81452 12 5 6 -19 71.6154 8.24669 4 -5 -6 -19 54.3106 4.26951 3 5 -6 19 67.5724 7.49847 7 5 -6 -19 48.8395 9.77924 20 -5 6 -19 52.4179 3.83442 8 5 -6 -19 72.8696 7.79147 6 5 -6 -19 54.4518 6.26285 1 -5 -6 19 65.3637 5.17996 2 -5 -6 19 58.6469 4.77322 11 0 7 19 88.7672 7.05314 22 0 7 -19 67.2450 4.17843 8 0 7 -19 84.6339 10.5166 18 0 -7 -19 66.8380 9.10547 14 0 -7 -19 75.3958 7.01808 19 0 -7 19 69.8356 4.02590 2 0 -7 -19 58.7217 4.15512 10 0 -7 19 66.7651 5.13619 3 0 7 19 71.3525 4.44005 2 0 7 -19 80.4675 13.6519 13 0 7 19 64.1520 10.8896 17 0 -7 19 69.0049 4.50848 11 -2 7 19 74.7388 5.14040 2 -2 -7 -19 59.5362 4.14222 10 2 7 -19 64.0861 4.00983 8 -2 -7 -19 74.2388 9.29374 14 2 7 -19 44.0482 10.4024 13 -2 -7 -19 66.3372 6.59040 19 2 -7 19 65.9791 4.55468 11 -2 -7 -19 66.1308 3.92313 3 -2 7 19 80.2045 13.2879 17 -2 7 19 76.6124 7.42985 22 2 7 -19 61.9136 6.57484 4 2 7 19 67.0731 5.12647 2 -2 7 -19 65.3693 4.34045 8 2 -7 -19 51.0532 6.36552 19 -2 -7 19 56.7272 4.40089 2 2 -7 -19 66.3268 5.27362 10 2 -7 -19 72.3142 15.7353 15 -2 7 -19 65.5000 3.46130 9 -2 7 -19 86.4994 13.6609 13 -2 7 -19 74.9774 9.50400 18 2 -7 -19 58.0898 5.62019 6 -2 -7 19 66.4829 4.63814 3 2 -7 -19 81.0152 9.18878 20 2 -7 -19 66.3385 10.3622 14 -4 -7 -19 59.9563 5.05160 10 -4 -7 -19 47.7123 3.87960 3 4 7 -19 58.8174 14.1255 13 4 7 -19 51.4595 6.50437 4 4 7 -19 46.2184 8.92510 18 4 7 19 51.6385 5.35802 5 4 -7 -19 80.0615 20.2244 15 -4 -7 19 53.5980 4.72363 2 4 -7 -19 47.7631 5.92458 6 4 7 19 59.5078 9.31427 21 -4 7 -19 42.8114 3.27171 9 -4 -7 19 35.5594 3.83706 11 4 -7 -19 52.6218 9.11969 20 4 -7 -19 43.8518 5.49846 1 -4 7 -19 50.9786 3.95244 8 4 -7 -19 42.3868 4.75831 12 4 7 19 43.0288 15.8077 16 -1 8 19 232.977 11.4447 22 1 8 -19 223.605 11.0757 4 1 8 -19 237.481 15.6792 18 -1 8 19 227.130 8.93633 2 -1 -8 -19 210.129 11.8709 19 -1 -8 -19 229.536 9.25746 10 1 8 -19 238.898 8.11976 8 1 8 -19 142.365 17.3679 13 1 -8 19 233.928 9.05957 11 1 -8 19 222.845 9.27244 3 -1 8 19 240.955 21.4585 17 -1 -8 -19 176.916 15.8820 14 -1 -8 19 229.538 8.99669 3 -1 8 -19 264.639 23.7881 13 -1 8 -19 224.277 14.9727 18 1 -8 -19 216.346 9.12309 10 -1 -8 19 228.271 8.52086 2 1 -8 -19 218.907 17.6535 14 1 -8 -19 221.800 12.1668 19 -1 8 -19 221.984 8.01431 8 -1 -8 19 223.052 9.16891 11 0 0 -20 274.450 9.74481 14 0 0 -20 269.116 8.00440 24 0 0 -20 279.968 7.93717 10 0 0 -20 271.151 8.86643 4 0 0 20 268.061 9.13432 11 0 0 -20 281.051 8.82467 26 0 0 -20 275.887 8.38325 9 0 0 -20 278.594 8.58302 19 0 0 20 285.933 8.72715 2 0 0 -20 260.774 10.4491 28 2 0 -20 207.718 8.70289 4 2 0 20 225.800 8.32642 11 2 0 -20 238.156 15.5273 13 2 0 -20 202.985 11.6672 18 2 0 20 224.521 12.7821 17 -2 0 20 233.325 7.79507 11 2 0 20 224.703 7.25790 2 -2 0 -20 216.270 7.25644 10 -2 0 -20 238.220 10.4109 14 2 0 -20 216.547 7.78170 1 -2 0 -20 225.017 8.22410 19 -2 0 -20 233.581 10.5302 28 -2 0 -20 231.834 7.32352 24 2 0 -20 240.420 7.71682 9 -2 0 20 218.159 7.63097 2 -2 0 -20 232.307 8.34367 26 2 0 20 225.488 8.56557 22 4 0 -20 132.993 8.52223 6 4 0 -20 169.049 17.0161 13 -4 0 20 138.465 8.29338 22 -4 0 -20 151.167 6.15897 10 -4 0 -20 152.908 11.6077 14 4 0 -20 158.690 8.03047 4 -4 0 20 115.362 13.5224 17 -4 0 20 144.559 6.02002 2 4 0 20 158.915 11.9912 21 4 0 -20 96.1339 17.2243 15 4 0 -20 151.664 10.6540 18 4 0 -20 123.901 12.2422 20 4 0 20 139.769 6.96989 7 4 0 20 157.796 21.7366 16 -4 0 -20 143.394 5.39610 9 -4 0 -20 152.415 7.28713 19 -4 0 -20 143.161 5.18993 8 -4 0 20 148.294 5.78432 11 -6 0 20 88.8475 8.62103 22 -6 0 -20 88.6092 7.66627 19 -6 0 -20 69.4602 4.55192 10 6 0 -20 63.1121 10.1128 20 6 0 -20 63.9476 6.74723 4 -6 0 20 86.6692 15.1167 17 6 0 20 74.8475 6.76426 7 6 0 -20 58.6328 17.8321 15 6 0 -20 54.4801 7.06926 6 6 0 -20 84.7702 5.99757 1 -6 0 -20 88.4250 10.9601 14 -6 0 20 77.1693 4.48756 2 -6 0 -20 75.8026 3.88996 9 1 -1 20 587.496 16.9150 11 -1 -1 -20 572.696 18.3179 14 -1 -1 -20 591.617 16.7152 19 1 1 -20 574.046 22.0960 18 1 1 -20 557.521 17.2784 4 -1 -1 -20 576.565 15.7545 24 -1 1 20 573.901 18.1234 22 -1 1 20 591.907 16.5694 11 1 1 -20 541.191 15.5086 26 -1 -1 -20 564.107 15.6875 10 1 1 -20 579.485 15.7524 9 1 1 -20 539.063 14.9204 24 -1 -1 -20 570.743 16.7393 26 -1 -1 -20 580.360 19.1378 28 1 -1 20 559.234 15.8155 2 -1 1 20 607.652 24.3923 17 1 1 -20 586.652 26.1022 13 1 1 -20 539.975 16.7302 28 1 -1 -20 604.902 18.8703 28 1 1 20 590.764 17.0580 22 -1 1 -20 587.015 18.2911 28 1 -1 -20 582.583 16.1249 9 -1 1 -20 600.548 18.2604 14 1 -1 -20 601.098 15.7198 24 -1 1 -20 596.638 15.4980 24 -1 -1 20 553.645 16.1091 2 1 1 20 586.625 21.5551 17 -1 1 -20 573.348 15.7587 8 1 1 20 564.657 16.0345 2 -1 1 -20 563.636 15.4508 10 1 -1 -20 605.141 16.2805 19 1 -1 -20 587.994 17.6983 14 -1 1 -20 558.323 15.5719 9 1 1 20 565.849 16.8335 11 1 -1 -20 589.371 15.3480 10 1 -1 -20 582.152 16.5959 26 -1 1 -20 575.784 16.2759 19 -1 -1 20 588.649 16.6720 11 -1 1 -20 583.417 16.3056 26 -1 1 -20 572.994 16.1371 4 1 -1 -20 570.750 16.5867 4 3 -1 20 439.141 11.9084 2 -3 -1 -20 406.702 12.4464 10 -3 1 20 419.264 12.6954 2 -3 1 20 389.346 21.5448 17 -3 1 20 438.675 15.5005 22 3 1 -20 422.389 22.0524 13 -3 -1 -20 426.696 16.2017 14 3 1 -20 376.620 15.3139 6 3 1 -20 393.845 14.5370 4 -3 1 20 436.350 12.3444 11 3 1 -20 369.638 24.7806 15 3 1 -20 434.723 12.5903 1 3 -1 20 427.167 13.4553 11 -3 -1 -20 414.822 13.5927 19 3 1 -20 419.067 18.1130 18 3 1 -20 368.772 17.1576 20 -3 -1 -20 413.903 12.0330 9 3 1 20 412.876 13.5666 7 -3 -1 20 411.868 12.7080 2 -3 1 -20 448.295 20.3423 28 3 -1 -20 407.774 13.3482 1 -3 -1 20 416.339 12.6257 11 3 1 20 436.154 12.2858 2 -3 1 -20 413.677 13.6460 19 -3 1 -20 425.846 15.6018 26 3 -1 -20 387.881 21.1717 13 3 -1 -20 414.960 14.2229 4 -3 1 -20 432.548 13.7719 24 -3 1 -20 425.740 11.9708 8 -3 1 -20 388.700 16.4868 14 3 -1 -20 401.278 17.5954 18 -3 1 -20 409.318 12.5049 10 -5 -1 -20 246.791 13.4177 14 5 1 -20 225.277 11.1289 1 -5 -1 -20 235.781 7.73388 9 -5 -1 -20 224.929 8.46514 10 5 1 -20 223.530 10.9313 4 -5 1 20 225.459 8.26518 2 5 1 -20 227.727 14.2479 20 5 1 -20 245.597 14.4777 18 5 -1 20 226.880 9.86980 7 5 1 -20 227.953 11.4118 6 5 1 -20 283.420 22.8179 13 5 1 -20 230.240 24.6594 15 -5 1 20 221.565 11.2476 22 -5 1 20 290.198 24.2072 17 -5 -1 -20 221.365 9.82108 19 5 1 20 227.864 9.66537 7 -5 -1 20 232.084 11.4725 22 -5 -1 20 197.964 20.0076 17 -5 1 -20 251.479 14.4627 14 5 -1 -20 212.724 14.5297 20 -5 1 -20 233.706 7.78914 9 -5 1 -20 228.557 10.0754 19 5 -1 -20 183.274 25.2161 15 5 -1 -20 221.428 10.5095 4 -5 -1 20 217.803 8.30348 2 5 -1 -20 217.503 9.32300 1 5 -1 -20 206.960 11.6489 6 -5 1 -20 228.443 8.68228 10 -5 1 -20 235.848 7.47441 8 0 2 -20 702.371 18.2187 19 0 -2 -20 680.791 28.3688 27 0 2 20 649.280 19.3058 11 0 -2 -20 692.592 18.6285 24 0 -2 -20 694.259 18.5439 10 0 2 -20 694.228 18.3207 9 0 2 20 724.440 26.3411 17 0 -2 -20 661.607 19.6902 23 0 2 -20 671.350 18.2760 26 0 2 -20 762.928 40.3297 13 0 2 -20 699.687 19.4119 14 0 2 -20 706.488 20.0148 4 0 -2 -20 696.335 19.7337 26 0 2 -20 699.794 17.7172 24 0 2 20 712.583 20.6290 22 0 -2 -20 676.123 23.7343 25 0 -2 -20 695.213 22.2229 28 0 2 20 724.696 19.1904 2 0 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591.338 19.6059 28 2 -2 -20 593.027 19.3770 6 2 2 20 601.529 17.2830 7 2 -2 -20 559.535 17.2047 19 -2 2 -20 585.140 16.1765 24 -2 2 -20 581.835 20.2767 14 -2 2 -20 574.123 16.3146 10 2 -2 -20 604.254 17.0040 9 -2 -2 20 605.013 17.0904 11 -2 2 -20 610.897 17.2760 26 2 -2 -20 584.432 20.9146 20 2 -2 -20 594.004 17.4869 4 4 2 -20 375.276 22.3611 13 4 2 -20 383.457 18.2164 18 4 2 -20 400.317 14.9696 4 4 -2 20 364.606 12.5596 11 -4 -2 -20 372.486 11.8978 10 -4 -2 -20 369.629 11.2222 9 -4 2 20 387.939 11.9258 2 4 2 -20 370.583 25.5305 15 4 -2 20 370.499 13.4679 7 -4 -2 -20 381.262 15.8036 14 -4 2 20 393.870 22.4393 17 4 2 -20 386.351 17.2499 20 -4 2 20 354.325 14.6828 22 -4 -2 -20 374.454 13.0662 19 4 2 -20 390.298 14.7034 6 -4 -2 20 385.010 11.9706 11 4 2 20 348.570 27.5179 16 4 -2 -20 377.203 25.3585 13 4 2 20 362.604 15.4223 21 4 2 20 395.911 11.8322 2 4 -2 -20 378.525 15.5086 6 4 2 20 355.091 12.8242 7 -4 2 -20 384.449 11.1116 8 -4 2 -20 385.206 12.1863 10 4 -2 -20 362.990 13.5556 4 4 2 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4.03668 11 -2 1 -23 63.7959 6.04794 14 2 -1 -23 53.5018 7.42690 18 -2 -1 23 55.2844 3.62575 11 2 -1 -23 49.7405 9.37201 13 2 1 23 53.8524 4.36750 7 2 -1 -23 45.4788 4.00301 4 2 1 23 54.4426 3.26013 2 -2 1 -23 69.1509 8.67797 28 2 -1 -23 49.3516 4.02402 1 -2 1 -23 52.6423 2.93049 9 2 -1 -23 47.1989 3.61902 9 -2 1 -23 57.4383 3.65624 8 -2 1 -23 68.6121 4.60005 24 -2 1 -23 51.8130 5.21093 26 -2 1 -23 59.1714 4.29121 19 2 1 23 55.7167 4.76551 11 -2 1 -23 56.8362 3.12920 10 4 1 -23 50.8784 8.23545 20 -4 -1 -23 48.0341 6.80487 14 -4 -1 -23 46.6563 3.49888 9 4 1 -23 54.9669 6.81229 6 4 1 -23 53.2376 14.7445 15 4 1 -23 63.6073 12.5130 13 4 1 -23 58.4291 6.15956 4 -4 -1 -23 43.5574 4.52256 19 4 -1 23 44.0458 4.90087 7 -4 -1 -23 49.5059 3.44967 10 4 1 -23 53.1091 8.72310 18 -4 1 23 58.0766 4.26518 2 4 -1 -23 43.5950 10.9608 13 -4 -1 23 41.6755 3.54835 11 4 -1 -23 50.5918 5.37573 4 -4 1 -23 51.8412 3.50641 8 4 -1 -23 23.1041 11.0124 15 4 -1 -23 47.9132 6.54359 6 4 -1 -23 43.8983 7.78356 20 4 1 23 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49.5517 4.06477 2 -1 4 -27 51.5279 8.87704 18 1 -4 -27 57.1174 14.7728 15 -1 4 -27 46.7359 3.45765 9 0 -5 27 194.310 7.73140 2 0 -5 -27 181.196 22.0637 15 0 -5 -27 194.847 12.3772 20 0 5 -27 234.920 25.5314 13 0 -5 -27 185.052 10.0632 6 0 5 -27 215.957 15.4927 18 0 0 28 99.5493 5.81558 11 0 0 28 96.2689 5.19270 2 0 0 -28 110.977 16.8164 13 0 0 -28 91.7836 4.88324 9 0 0 28 105.878 8.11631 22 0 0 28 132.002 15.5759 17 0 0 -28 131.514 14.4527 18 2 0 -28 97.9082 11.2182 20 -2 0 28 65.5457 7.37292 22 2 0 -28 95.3799 11.6647 18 2 0 28 80.7317 4.71616 2 -2 0 28 73.8106 13.7240 17 2 0 28 83.7843 5.95965 7 -2 0 28 88.3075 4.98992 2 -2 0 -28 83.3769 4.42965 9 2 0 28 85.9592 5.71492 11 2 0 -28 84.4695 8.46632 6 2 0 -28 99.0840 15.9046 13 2 0 -28 105.963 18.7888 15 -2 0 28 83.0396 5.30279 11 -1 -1 -28 347.535 11.4728 9 1 -1 28 370.536 12.8384 11 -1 1 28 333.981 14.3697 22 1 1 -28 350.316 11.3522 9 1 -1 28 346.330 11.2708 2 -1 1 28 353.569 12.2616 11 1 1 -28 359.171 24.7374 13 -1 1 28 354.555 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-1 3 -28 114.385 12.4729 18 1 3 28 129.531 6.54487 2 1 -3 -28 130.342 11.6227 20 1 -3 -28 140.791 14.0826 18 1 -3 -28 101.228 16.6095 15 -1 -3 28 120.983 6.61309 11 -1 3 -28 131.282 5.67994 9 -1 -3 28 143.459 6.30323 2 -1 3 -28 126.690 17.2078 13 1 -3 -28 149.816 18.9154 13 0 -4 28 217.036 8.23082 2 0 4 -28 175.681 20.9662 13 0 -4 -28 215.881 8.77132 9 0 4 28 220.010 8.93602 2 0 4 -28 182.761 16.4898 18 -1 0 29 133.671 17.4009 17 -1 0 29 119.556 6.01804 2 -1 0 29 121.428 6.60844 11 -1 0 -29 124.338 17.7093 13 -1 0 -29 130.343 5.89987 9 1 0 29 132.251 6.09529 2 -1 0 -29 125.570 13.4779 18 1 0 -29 104.324 15.8903 13 1 0 -29 93.4073 11.1095 18 1 0 29 122.922 6.80036 11 1 0 -29 126.583 6.01485 9 -1 0 29 134.421 9.90876 22 0 1 29 68.2869 5.62088 11 0 1 -29 56.5013 4.16645 9 0 -1 -29 55.5418 12.8175 13 0 -1 29 57.1637 4.28412 2 0 -1 -29 86.9517 11.4868 18 0 -1 29 62.4050 5.44637 11 0 -1 -29 73.2897 5.24289 9 0 1 29 62.4533 4.61576 2 2 1 -29 65.7048 16.2441 15 2 -1 29 74.0181 6.36344 11 2 1 -29 62.3126 10.0299 18 2 1 -29 65.3223 7.26038 6 -2 -1 -29 65.1201 4.98088 9 2 1 -29 83.2589 15.0911 13 2 1 -29 50.1578 8.40944 20 -2 -1 29 70.9147 5.62325 11 2 -1 -29 45.4472 8.15487 20 -2 1 -29 48.8441 12.0851 13 -2 1 -29 63.9664 4.66891 9 -2 1 -29 47.4510 8.60528 18 2 -1 -29 47.3686 6.00667 6 2 -1 -29 43.5778 11.4081 13 2 -1 -29 38.6786 13.0999 15 2 -1 -29 66.6485 10.0335 18 2 1 29 55.0145 4.28095 2 -2 -1 29 67.3203 5.13684 2 1 -2 29 228.223 9.79981 11 1 -2 29 240.033 8.62670 2 1 2 -29 245.709 16.4916 18 -1 -2 -29 223.388 8.83160 9 -1 2 29 234.605 21.5679 17 1 2 -29 251.688 25.7106 13 -1 2 29 229.103 12.1203 22 -1 2 29 221.830 8.91909 2 1 2 -29 226.214 8.52569 9 1 -2 -29 224.344 23.4670 13 1 -2 -29 217.461 13.1933 20 1 2 29 234.792 9.01536 2 1 -2 -29 181.209 21.7068 15 -1 -2 29 230.189 8.79661 2 -1 -2 29 222.922 9.43436 11 1 -2 -29 253.978 16.4644 18 -1 -2 29 228.682 12.5230 22 1 -2 -29 248.825 9.25326 9 -1 2 -29 260.503 25.6989 13 -1 -2 29 196.938 19.9701 17 -1 2 -29 251.792 16.5887 18 -1 2 -29 233.551 8.35025 9 0 -3 29 124.831 6.89223 11 0 -3 29 126.076 6.12383 2 0 3 -29 159.136 21.0446 13 0 3 29 129.807 6.33049 2 0 3 -29 124.084 5.80465 9 0 -3 -29 130.363 6.51317 9 0 3 -29 159.040 16.3430 18 0 0 -30 43.8928 8.33997 18 0 0 30 50.9418 4.29214 2 0 0 -30 49.3778 4.23518 9 0 0 -30 35.2007 10.8280 13 0 0 30 30.7528 3.87188 11 1 1 -30 446.542 22.6721 18 1 1 -30 432.186 13.7823 9 1 1 -30 316.140 28.8092 13 -1 -1 -30 435.260 13.9754 9 -1 1 30 439.981 14.9353 11 -1 1 30 425.957 14.0831 2 1 -1 30 444.759 13.8465 2 1 -1 30 423.714 15.1610 11 -1 1 -30 441.605 13.7431 9 -1 1 -30 458.255 22.9231 18 -1 -1 30 442.104 14.1575 2 -1 -1 30 434.767 14.9345 11 1 -1 -30 449.193 14.2355 9 1 -1 -30 455.402 28.4195 13 1 -1 -30 444.836 22.6166 18 1 1 30 441.764 14.1306 2 -1 1 -30 433.584 28.3448 13 0 2 30 33.9572 3.58736 2 0 2 -30 44.3349 12.5555 13 0 2 -30 37.3701 8.12248 18 0 -2 -30 54.2803 9.86935 18 0 -2 30 32.1119 3.45120 2 0 -2 30 36.5235 4.14927 11 0 2 -30 41.6927 3.91320 9 0 -2 -30 37.3147 3.77220 9 0 -2 -30 44.9727 12.6196 13 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.9168 _exptl_absorpt_correction_T_min 0.7275 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.51340 3.386 4.373 11.990 89.991 89.998 90.015 ) ; _shelx_hkl_checksum 58918 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sc1 Sc 0.000000 0.500000 0.500000 0.00312(2) Uani 1 8 d S T P . . Sc2 Sc 0.500000 0.500000 0.18806(2) 0.00250(2) Uani 1 4 d S T P . . Co1 Co 0.500000 1.000000 0.500000 0.00443(2) Uani 1 8 d S T P . . C1 C 0.500000 0.66637(8) 0.37509(3) 0.00389(3) Uani 1 2 d S T P . . 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 Sc1 0.00266(3) 0.00420(3) 0.00252(3) 0.000 0.000 0.000 Sc2 0.00266(2) 0.00243(2) 0.00241(2) 0.000 0.000 0.000 Co1 0.00894(3) 0.00221(3) 0.00215(3) 0.000 0.000 0.000 C1 0.00440(7) 0.00349(8) 0.00379(8) 0.00022(6) 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0008 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.1609 0.1987 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.2837 0.5377 '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 C1 Sc1 C1 78.25(3) . 10_556 ? C1 Sc1 C1 101.75(3) . 2_565 ? C1 Sc1 C1 180.0 10_556 2_565 ? C1 Sc1 C1 89.10(4) . 9_666 ? C1 Sc1 C1 35.70(2) 10_556 9_666 ? C1 Sc1 C1 144.30(2) 2_565 9_666 ? C1 Sc1 C1 90.90(4) . 1_455 ? C1 Sc1 C1 144.30(2) 10_556 1_455 ? C1 Sc1 C1 35.70(2) 2_565 1_455 ? C1 Sc1 C1 180.0 9_666 1_455 ? C1 Sc1 C1 180.0 . 9_566 ? C1 Sc1 C1 101.75(3) 10_556 9_566 ? C1 Sc1 C1 78.25(3) 2_565 9_566 ? C1 Sc1 C1 90.90(4) 9_666 9_566 ? C1 Sc1 C1 89.10(4) 1_455 9_566 ? C1 Sc1 C1 144.30(3) . 10_456 ? C1 Sc1 C1 90.90(4) 10_556 10_456 ? C1 Sc1 C1 89.10(4) 2_565 10_456 ? C1 Sc1 C1 101.75(3) 9_666 10_456 ? C1 Sc1 C1 78.25(3) 1_455 10_456 ? C1 Sc1 C1 35.70(2) 9_566 10_456 ? C1 Sc1 C1 35.70(2) . 2_665 ? C1 Sc1 C1 89.10(4) 10_556 2_665 ? C1 Sc1 C1 90.90(4) 2_565 2_665 ? C1 Sc1 C1 78.25(3) 9_666 2_665 ? C1 Sc1 C1 101.75(3) 1_455 2_665 ? C1 Sc1 C1 144.30(3) 9_566 2_665 ? C1 Sc1 C1 180.0 10_456 2_665 ? C1 Sc1 Co1 47.275(16) . . ? C1 Sc1 Co1 47.276(16) 10_556 . ? C1 Sc1 Co1 132.724(16) 2_565 . ? C1 Sc1 Co1 78.84(3) 9_666 . ? C1 Sc1 Co1 101.16(3) 1_455 . ? C1 Sc1 Co1 132.724(16) 9_566 . ? C1 Sc1 Co1 101.16(3) 10_456 . ? C1 Sc1 Co1 78.84(3) 2_665 . ? C1 Sc1 Co1 132.725(16) . 1_445 ? C1 Sc1 Co1 132.724(16) 10_556 1_445 ? C1 Sc1 Co1 47.276(16) 2_565 1_445 ? C1 Sc1 Co1 101.16(3) 9_666 1_445 ? C1 Sc1 Co1 78.84(3) 1_455 1_445 ? C1 Sc1 Co1 47.276(16) 9_566 1_445 ? C1 Sc1 Co1 78.84(3) 10_456 1_445 ? C1 Sc1 Co1 101.16(3) 2_665 1_445 ? Co1 Sc1 Co1 180.0 . 1_445 ? C1 Sc1 Co1 78.84(3) . 1_545 ? C1 Sc1 Co1 78.84(3) 10_556 1_545 ? C1 Sc1 Co1 101.16(3) 2_565 1_545 ? C1 Sc1 Co1 47.276(16) 9_666 1_545 ? C1 Sc1 Co1 132.724(16) 1_455 1_545 ? C1 Sc1 Co1 101.16(3) 9_566 1_545 ? C1 Sc1 Co1 132.724(16) 10_456 1_545 ? C1 Sc1 Co1 47.276(16) 2_665 1_545 ? Co1 Sc1 Co1 104.55(4) . 1_545 ? Co1 Sc1 Co1 75.45(4) 1_445 1_545 ? C1 Sc1 Co1 101.16(3) . 1_455 ? C1 Sc1 Co1 101.16(3) 10_556 1_455 ? C1 Sc1 Co1 78.84(3) 2_565 1_455 ? C1 Sc1 Co1 132.724(16) 9_666 1_455 ? C1 Sc1 Co1 47.276(16) 1_455 1_455 ? C1 Sc1 Co1 78.84(3) 9_566 1_455 ? C1 Sc1 Co1 47.276(16) 10_456 1_455 ? C1 Sc1 Co1 132.724(16) 2_665 1_455 ? Co1 Sc1 Co1 75.45(4) . 1_455 ? Co1 Sc1 Co1 104.55(4) 1_445 1_455 ? Co1 Sc1 Co1 180.0 1_545 1_455 ? C1 Sc2 C1 35.95(2) 2_665 . ? C1 Sc2 C1 96.573(17) 2_665 14_445 ? C1 Sc2 C1 119.750(14) . 14_445 ? C1 Sc2 C1 119.750(14) 2_665 13_665 ? C1 Sc2 C1 96.573(17) . 13_665 ? C1 Sc2 C1 142.55(2) 14_445 13_665 ? C1 Sc2 C1 119.750(14) 2_665 13_565 ? C1 Sc2 C1 96.573(17) . 13_565 ? C1 Sc2 C1 76.42(4) 14_445 13_565 ? C1 Sc2 C1 91.64(4) 13_665 13_565 ? C1 Sc2 C1 96.573(17) 2_665 14_545 ? C1 Sc2 C1 119.750(14) . 14_545 ? C1 Sc2 C1 91.64(4) 14_445 14_545 ? C1 Sc2 C1 76.42(4) 13_665 14_545 ? C1 Sc2 C1 142.55(2) 13_565 14_545 ? C1 Sc2 Co1 139.545(16) 2_665 5_444 ? C1 Sc2 Co1 139.545(16) . 5_444 ? C1 Sc2 Co1 46.597(17) 14_445 5_444 ? C1 Sc2 Co1 99.99(3) 13_665 5_444 ? C1 Sc2 Co1 46.597(17) 13_565 5_444 ? C1 Sc2 Co1 99.99(3) 14_545 5_444 ? C1 Sc2 Co1 139.545(16) 2_665 5_544 ? C1 Sc2 Co1 139.545(16) . 5_544 ? C1 Sc2 Co1 99.99(3) 14_445 5_544 ? C1 Sc2 Co1 46.597(17) 13_665 5_544 ? C1 Sc2 Co1 99.99(3) 13_565 5_544 ? C1 Sc2 Co1 46.597(17) 14_545 5_544 ? Co1 Sc2 Co1 73.75(4) 5_444 5_544 ? C1 Sc2 Sc2 76.39(2) 2_665 13_665 ? C1 Sc2 Sc2 48.299(11) . 13_665 ? C1 Sc2 Sc2 165.805(7) 14_445 13_665 ? C1 Sc2 Sc2 48.27(2) 13_665 13_665 ? C1 Sc2 Sc2 96.17(4) 13_565 13_665 ? C1 Sc2 Sc2 101.33(4) 14_545 13_665 ? Co1 Sc2 Sc2 134.595(16) 5_444 13_665 ? Co1 Sc2 Sc2 93.17(3) 5_544 13_665 ? C1 Sc2 Sc2 48.299(11) 2_665 13 ? C1 Sc2 Sc2 76.392(19) . 13 ? C1 Sc2 Sc2 48.27(2) 14_445 13 ? C1 Sc2 Sc2 165.805(8) 13_665 13 ? C1 Sc2 Sc2 101.33(4) 13_565 13 ? C1 Sc2 Sc2 96.17(4) 14_545 13 ? Co1 Sc2 Sc2 93.17(3) 5_444 13 ? Co1 Sc2 Sc2 134.595(16) 5_544 13 ? Sc2 Sc2 Sc2 123.49(2) 13_665 13 ? C1 Sc2 Sc2 76.39(2) 2_665 13_565 ? C1 Sc2 Sc2 48.299(11) . 13_565 ? C1 Sc2 Sc2 101.33(4) 14_445 13_565 ? C1 Sc2 Sc2 96.17(4) 13_665 13_565 ? C1 Sc2 Sc2 48.27(2) 13_565 13_565 ? C1 Sc2 Sc2 165.805(8) 14_545 13_565 ? Co1 Sc2 Sc2 93.17(2) 5_444 13_565 ? Co1 Sc2 Sc2 134.595(17) 5_544 13_565 ? Sc2 Sc2 Sc2 65.23(4) 13_665 13_565 ? Sc2 Sc2 Sc2 88.33(3) 13 13_565 ? C1 Sc2 Sc2 48.299(11) 2_665 13_655 ? C1 Sc2 Sc2 76.392(19) . 13_655 ? C1 Sc2 Sc2 96.17(4) 14_445 13_655 ? C1 Sc2 Sc2 101.33(4) 13_665 13_655 ? C1 Sc2 Sc2 165.805(8) 13_565 13_655 ? C1 Sc2 Sc2 48.27(2) 14_545 13_655 ? Co1 Sc2 Sc2 134.595(16) 5_444 13_655 ? Co1 Sc2 Sc2 93.17(3) 5_544 13_655 ? Sc2 Sc2 Sc2 88.33(3) 13_665 13_655 ? Sc2 Sc2 Sc2 65.23(4) 13 13_655 ? Sc2 Sc2 Sc2 123.49(2) 13_565 13_655 ? C1 Co1 C1 180.000(18) . 9_676 ? C1 Co1 C1 91.51(3) . 10_556 ? C1 Co1 C1 88.49(3) 9_676 10_556 ? C1 Co1 C1 88.49(3) . 2_675 ? C1 Co1 C1 91.51(3) 9_676 2_675 ? C1 Co1 C1 180.0 10_556 2_675 ? C1 Co1 Sc1 56.504(19) . . ? C1 Co1 Sc1 123.496(19) 9_676 . ? C1 Co1 Sc1 56.504(19) 10_556 . ? C1 Co1 Sc1 123.496(19) 2_675 . ? C1 Co1 Sc1 123.496(19) . 1_665 ? C1 Co1 Sc1 56.504(19) 9_676 1_665 ? C1 Co1 Sc1 123.496(19) 10_556 1_665 ? C1 Co1 Sc1 56.504(19) 2_675 1_665 ? Sc1 Co1 Sc1 180.0 . 1_665 ? C1 Co1 Sc1 56.504(19) . 1_655 ? C1 Co1 Sc1 123.496(19) 9_676 1_655 ? C1 Co1 Sc1 56.504(19) 10_556 1_655 ? C1 Co1 Sc1 123.496(19) 2_675 1_655 ? Sc1 Co1 Sc1 75.45(4) . 1_655 ? Sc1 Co1 Sc1 104.55(4) 1_665 1_655 ? C1 Co1 Sc1 123.496(19) . 1_565 ? C1 Co1 Sc1 56.504(19) 9_676 1_565 ? C1 Co1 Sc1 123.496(19) 10_556 1_565 ? C1 Co1 Sc1 56.504(19) 2_675 1_565 ? Sc1 Co1 Sc1 104.55(4) . 1_565 ? Sc1 Co1 Sc1 75.45(4) 1_665 1_565 ? Sc1 Co1 Sc1 180.0 1_655 1_565 ? C1 Co1 Sc2 124.963(16) . 5 ? C1 Co1 Sc2 55.037(16) 9_676 5 ? C1 Co1 Sc2 55.037(17) 10_556 5 ? C1 Co1 Sc2 124.963(17) 2_675 5 ? Sc1 Co1 Sc2 111.541(19) . 5 ? Sc1 Co1 Sc2 68.459(18) 1_665 5 ? Sc1 Co1 Sc2 68.459(18) 1_655 5 ? Sc1 Co1 Sc2 111.541(18) 1_565 5 ? C1 Co1 Sc2 55.037(16) . 13_565 ? C1 Co1 Sc2 124.963(16) 9_676 13_565 ? C1 Co1 Sc2 124.963(16) 10_556 13_565 ? C1 Co1 Sc2 55.037(17) 2_675 13_565 ? Sc1 Co1 Sc2 68.459(18) . 13_565 ? Sc1 Co1 Sc2 111.541(18) 1_665 13_565 ? Sc1 Co1 Sc2 111.541(18) 1_655 13_565 ? Sc1 Co1 Sc2 68.459(18) 1_565 13_565 ? Sc2 Co1 Sc2 180.0 5 13_565 ? C1 Co1 Sc2 55.037(16) . 13_665 ? C1 Co1 Sc2 124.963(16) 9_676 13_665 ? C1 Co1 Sc2 124.963(16) 10_556 13_665 ? C1 Co1 Sc2 55.037(16) 2_675 13_665 ? Sc1 Co1 Sc2 111.541(18) . 13_665 ? Sc1 Co1 Sc2 68.459(18) 1_665 13_665 ? Sc1 Co1 Sc2 68.459(18) 1_655 13_665 ? Sc1 Co1 Sc2 111.541(18) 1_565 13_665 ? Sc2 Co1 Sc2 106.25(4) 5 13_665 ? Sc2 Co1 Sc2 73.75(4) 13_565 13_665 ? C1 Co1 Sc2 124.963(16) . 5_455 ? C1 Co1 Sc2 55.037(16) 9_676 5_455 ? C1 Co1 Sc2 55.037(16) 10_556 5_455 ? C1 Co1 Sc2 124.963(16) 2_675 5_455 ? Sc1 Co1 Sc2 68.459(18) . 5_455 ? Sc1 Co1 Sc2 111.541(18) 1_665 5_455 ? Sc1 Co1 Sc2 111.541(18) 1_655 5_455 ? Sc1 Co1 Sc2 68.459(18) 1_565 5_455 ? Sc2 Co1 Sc2 73.75(4) 5 5_455 ? Sc2 Co1 Sc2 106.25(4) 13_565 5_455 ? Sc2 Co1 Sc2 180.0 13_665 5_455 ? C1 C1 Co1 134.247(18) 2_665 . ? C1 C1 Sc2 72.027(12) 2_665 . ? Co1 C1 Sc2 153.726(18) . . ? C1 C1 Sc2 128.21(2) 2_665 13_665 ? Co1 C1 Sc2 78.37(2) . 13_665 ? Sc2 C1 Sc2 83.427(16) . 13_665 ? C1 C1 Sc2 128.21(2) 2_665 13_565 ? Co1 C1 Sc2 78.37(2) . 13_565 ? Sc2 C1 Sc2 83.427(17) . 13_565 ? Sc2 C1 Sc2 91.64(4) 13_665 13_565 ? C1 C1 Sc1 72.152(13) 2_665 1_655 ? Co1 C1 Sc1 76.22(2) . 1_655 ? Sc2 C1 Sc1 120.376(19) . 1_655 ? Sc2 C1 Sc1 83.17(3) 13_665 1_655 ? Sc2 C1 Sc1 154.587(18) 13_565 1_655 ? C1 C1 Sc1 72.152(13) 2_665 . ? Co1 C1 Sc1 76.22(2) . . ? Sc2 C1 Sc1 120.376(19) . . ? Sc2 C1 Sc1 154.587(18) 13_665 . ? Sc2 C1 Sc1 83.17(3) 13_565 . ? Sc1 C1 Sc1 90.90(4) 1_655 . ? 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 Sc1 C1 2.3736(8) . ? Sc1 C1 2.3736(8) 10_556 ? Sc1 C1 2.3736(8) 2_565 ? Sc1 C1 2.3736(8) 9_666 ? Sc1 C1 2.3736(8) 1_455 ? Sc1 C1 2.3736(8) 9_566 ? Sc1 C1 2.3736(8) 10_456 ? Sc1 C1 2.3736(8) 2_665 ? Sc1 Co1 2.7644(10) . ? Sc1 Co1 2.7644(10) 1_445 ? Sc1 Co1 2.7644(10) 1_545 ? Sc1 Co1 2.7644(10) 1_455 ? Sc2 C1 2.3577(6) 2_665 ? Sc2 C1 2.3577(6) . ? Sc2 C1 2.3586(9) 14_445 ? Sc2 C1 2.3586(9) 13_665 ? Sc2 C1 2.3586(9) 13_565 ? Sc2 C1 2.3586(9) 14_545 ? Sc2 Co1 2.8189(8) 5_444 ? Sc2 Co1 2.8189(8) 5_544 ? Sc2 Sc2 3.1383(9) 13_665 ? Sc2 Sc2 3.1383(9) 13 ? Sc2 Sc2 3.1383(9) 13_565 ? Sc2 Sc2 3.1383(9) 13_655 ? Co1 C1 2.0910(6) . ? Co1 C1 2.0910(6) 9_676 ? Co1 C1 2.0910(6) 10_556 ? Co1 C1 2.0910(6) 2_675 ? C1 C1 1.4550(10) 2_665 ? _cod_database_fobs_code 2300712