#------------------------------------------------------------------------------ #$Date: 2019-11-17 09:22:14 +0200 (Sun, 17 Nov 2019) $ #$Revision: 229077 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229948.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_7229948 loop_ _publ_author_name 'Chorazy, Szymon' 'Rams, Micha\/l' 'Wyczesany, Maciej' 'Nakabayashi, Koji' 'Ohkoshi, Shin-ichi' 'Sieklucka, Barbara' _publ_section_title ; Antiferromagnetic exchange and long-range magnetic ordering in supramolecular networks constructed of hexacyanido-bridged LnIII(3-pyridone)--CrIII (Ln = Gd, Tb) chains ; _journal_issue 9 _journal_name_full CrystEngComm _journal_page_first 1271 _journal_paper_doi 10.1039/C7CE02077E _journal_volume 20 _journal_year 2018 _chemical_formula_moiety 'C16 H20 Cr N8 O7 Tb' _chemical_formula_sum 'C16 H20 Cr N8 O7 Tb' _chemical_formula_weight 647.32 _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 difmap _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.3 _audit_creation_date 2017-10-26T10:30:30-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2017-11-19 deposited with the CCDC. 2018-01-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 116.069(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.8439(18) _cell_length_b 9.3305(11) _cell_length_c 18.178(2) _cell_measurement_reflns_used 11183 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.435 _cell_measurement_theta_min 3.147 _cell_measurement_wavelength 0.71075 _cell_volume 2413.9(5) _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0757 _diffrn_reflns_av_unetI/netI 0.0661 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 11183 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.435 _diffrn_reflns_theta_min 3.147 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.407 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.5493 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.781 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1268 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _refine_diff_density_max 2.332 _refine_diff_density_min -4.24 _refine_diff_density_rms 0.399 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.301 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 182 _refine_ls_number_reflns 2739 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.3 _refine_ls_R_factor_all 0.0771 _refine_ls_R_factor_gt 0.0504 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+104.0435P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1 _refine_ls_wR_factor_ref 0.1496 _reflns_Friedel_coverage 0 _reflns_number_gt 2291 _reflns_number_total 2739 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; shelx.res created by SHELXL-2014/7 TITL SC627LT CELL 0.71075 15.8439 9.3305 18.1780 90.000 116.069 90.000 ZERR 4.00 0.0018 0.0011 0.0020 0.000 0.003 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC TB CR C H N O UNIT 4 4 64 80 32 28 MERG 2 SHEL 99999.000000 0.000000 DFIX 0.95 O2 H2A DFIX 0.95 O2 H2B DFIX 0.95 O3 H3A DFIX 0.95 O3 H3B DFIX 0.95 O4 H4A DFIX 0.9 N4 H4N DFIX 2.42 0.05 N1 H4A DELU 0.005 C1 N1 FMAP 2 PLAN 10 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 20 TEMP -153.00 WGHT 0.000000 104.043503 FVAR 0.30150 TB1 1 0.500000 0.406305 0.250000 10.50000 0.01104 0.01151 = 0.01668 0.00000 0.00857 0.00000 CR1 2 0.750000 0.750000 0.500000 10.50000 0.00912 0.01065 = 0.01041 -0.00170 0.00323 -0.00078 O3 6 0.561693 0.194023 0.214018 11.00000 0.02295 0.01204 = 0.01550 0.00271 0.01018 0.00166 O2 6 0.382330 0.334648 0.119624 11.00000 0.01854 0.01223 = 0.02424 -0.00456 -0.00033 -0.00602 O4 6 0.500000 0.929358 0.250000 10.50000 0.03787 0.03093 = 0.04600 0.00000 0.01868 0.00000 O1 6 0.612964 0.470267 0.210062 11.00000 0.01555 0.01263 = 0.02430 0.00260 0.01484 0.00047 N3 5 0.695591 1.072434 0.433629 11.00000 0.03514 0.02798 = 0.02452 0.00222 0.00365 0.00457 N2 5 0.889648 0.714871 0.415001 11.00000 0.01759 0.03596 = 0.01799 -0.00011 0.01280 -0.00240 N1 5 0.579769 0.620735 0.338188 11.00000 0.00967 0.03503 = 0.00523 0.00181 -0.00160 0.00192 N4 5 0.728912 0.794569 0.200701 11.00000 0.01250 0.02344 = 0.02030 0.00270 0.00690 -0.00289 C2 3 0.841248 0.729859 0.445069 11.00000 0.01815 0.01978 = 0.01283 -0.00061 0.00383 -0.00471 C3 3 0.716765 0.957716 0.457465 11.00000 0.01234 0.02573 = 0.01538 -0.00541 0.00597 0.00017 C1 3 0.639459 0.671328 0.393299 11.00000 0.00893 0.02277 = 0.01219 0.00307 0.00563 0.00213 C5 3 0.633245 0.589479 0.181254 11.00000 0.01209 0.01669 = 0.01506 -0.00267 0.00971 -0.00259 C8 3 0.677778 0.840752 0.124613 11.00000 0.01114 0.01965 = 0.02480 0.00588 0.00531 -0.00178 C7 3 0.601375 0.762984 0.072439 11.00000 0.02436 0.03018 = 0.01426 0.00159 0.00870 -0.00110 C6 3 0.579067 0.636611 0.101005 11.00000 0.02277 0.02810 = 0.02061 -0.00345 0.01507 -0.00263 C4 3 0.708984 0.673011 0.229922 11.00000 0.02012 0.01183 = 0.02404 0.00473 0.01512 -0.00195 H2A 4 0.333367 0.386965 0.078170 11.00000 -1.20000 H2B 4 0.354017 0.243850 0.103105 11.00000 -1.20000 H3A 4 0.567341 0.192876 0.164200 11.00000 -1.20000 H3B 4 0.548880 0.096419 0.219341 11.00000 -1.20000 H8 4 0.696737 0.931420 0.113705 11.00000 -1.20000 H4 4 0.747504 0.640553 0.283473 11.00000 -1.20000 H6 4 0.523809 0.582353 0.065084 11.00000 -1.20000 H4A 4 0.545906 0.870231 0.290851 11.00000 -1.20000 H7 4 0.563132 0.798845 0.017024 11.00000 -1.20000 H4N 4 0.780582 0.846561 0.230512 11.00000 -1.20000 HKLF 4 REM SC627LT REM R1 = 0.0504 for 2291 Fo > 4sig(Fo) and 0.0771 for all 2739 data REM 182 parameters refined using 8 restraints END WGHT 0.0000 103.9258 REM Highest difference peak 2.332, deepest hole -4.240, 1-sigma level 0.399 Q1 1 0.5202 0.3155 0.3123 11.00000 0.05 2.33 Q2 1 0.5694 0.4996 0.3094 11.00000 0.05 2.20 Q3 1 0.4442 0.3133 0.1890 11.00000 0.05 2.19 Q4 1 0.5185 0.3434 0.2493 11.00000 0.05 2.06 Q5 1 0.5232 0.5209 0.3012 11.00000 0.05 2.04 Q6 1 0.2662 0.4100 0.0600 11.00000 0.05 1.67 Q7 1 0.7521 1.0665 0.4999 11.00000 0.05 1.64 Q8 1 0.4147 0.4161 0.1724 11.00000 0.05 1.64 Q9 1 0.5881 0.4290 0.2660 11.00000 0.05 1.61 Q10 1 0.5138 0.5027 0.3660 11.00000 0.05 1.55 ; _cod_data_source_file c7ce02077e2.cif _cod_data_source_block TbCr _cod_depositor_comments 'Adding full bibliography for 7229947--7229948.cif.' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7229948 _shelx_estimated_absorpt_t_min 0.560 _shelx_estimated_absorpt_t_max 0.815 _iucr_refine_reflections_details ; 0 0 3 9.03 3.30 0 0 -3 3.34 3.18 0 0 -3 10.90 11.93 0 0 4 5632.38 143.88 0 0 -4 5618.75 225.65 0 0 -4 5773.76 149.49 0 0 5 -1.11 4.24 0 0 -5 -6.11 26.35 0 0 -5 -6.52 4.70 0 0 6 7626.00 230.35 0 0 -6 7912.92 243.66 0 0 -6 7964.10 367.89 0 0 7 -3.10 4.14 0 0 -7 10.09 18.74 0 0 -7 3.97 7.68 0 0 8 3361.57 89.95 0 0 -8 3242.09 164.80 0 0 -8 3230.38 93.59 0 0 9 5.03 4.29 0 0 -9 -3.51 4.95 0 0 -9 5.51 33.19 0 0 10 361.76 11.24 0 0 -10 407.51 47.40 0 0 11 -2.11 4.16 0 0 -11 -14.63 25.70 0 0 12 2238.74 58.61 0 0 -12 2342.80 155.70 0 0 13 -1.63 4.99 0 0 13 -2.15 4.88 0 0 -13 35.19 48.85 0 0 -14 644.50 85.96 0 0 -15 41.42 45.03 0 0 -17 86.28 56.87 0 0 -18 214.84 74.52 0 0 -19 -36.57 58.90 0 0 -20 1621.67 293.03 0 0 -21 -6.41 59.39 0 1 -2 9.34 13.33 0 1 -2 -6.08 10.93 0 1 2 13.03 7.23 0 -1 2 16.60 8.47 0 -1 -2 -3.20 6.92 0 -1 2 9.96 6.83 0 1 3 4.58 7.30 0 1 -3 8.25 11.65 0 -1 3 2.65 7.35 0 -1 -3 -4.27 6.94 0 -1 3 8.24 11.68 0 1 4 -2.05 6.97 0 1 -4 -2.08 13.62 0 -1 4 5.16 10.40 0 -1 4 -0.04 13.32 0 -1 -4 -0.66 10.50 0 1 -5 -12.65 15.60 0 1 5 1.68 10.78 0 -1 5 10.03 6.26 0 -1 5 14.75 15.69 0 -1 5 0.41 7.17 0 -1 -5 -10.23 10.27 0 1 6 7.46 9.94 0 1 -6 8.32 26.02 0 -1 6 1.91 7.21 0 -1 6 14.49 17.28 0 -1 6 3.64 6.18 0 -1 -6 6.74 9.53 0 1 -7 12.20 17.63 0 1 7 -4.97 9.39 0 -1 7 8.37 5.81 0 -1 -7 -8.85 9.23 0 -1 7 4.82 10.31 0 1 8 6.91 5.74 0 1 -8 -1.91 18.65 0 -1 8 -3.56 5.55 0 -1 -8 4.00 5.80 0 -1 8 -14.45 5.93 0 1 9 15.48 5.78 0 1 -9 -14.95 21.37 0 -1 9 13.51 8.82 0 -1 9 -0.07 5.67 0 -1 -9 0.07 5.59 0 -1 -9 -4.78 24.03 0 1 -10 62.60 33.67 0 1 10 13.80 8.41 0 -1 10 4.88 5.36 0 -1 -10 -21.34 8.19 0 -1 -10 9.68 24.43 0 -1 10 -7.94 8.10 0 1 11 7.21 8.32 0 1 -11 -19.51 36.38 0 -1 11 -1.61 7.65 0 -1 11 -0.92 5.22 0 -1 -11 -9.35 9.06 0 -1 -11 50.13 26.39 0 1 12 -8.20 8.04 0 1 -12 15.79 27.64 0 -1 12 -1.60 4.99 0 -1 12 -0.65 7.84 0 -1 -12 -46.54 28.92 0 -1 -12 -1.64 5.89 0 1 13 -3.08 7.43 0 1 -13 20.01 29.58 0 -1 13 -8.57 4.80 0 -1 -13 6.79 33.02 0 -1 13 -0.40 4.57 0 -1 -13 -4.72 5.27 0 1 14 0.19 3.83 0 1 -14 -20.90 31.68 0 -1 14 0.05 5.04 0 -1 -14 -21.72 35.30 0 -1 14 -2.77 5.05 0 1 -15 44.36 42.50 0 -1 -15 35.18 46.97 0 1 -16 -54.59 60.44 0 -1 -16 15.80 44.81 0 1 -17 -17.93 47.59 0 -1 -17 100.48 53.93 0 1 -18 20.24 50.37 0 -1 -18 46.27 58.12 0 1 -19 -25.14 52.36 0 -1 -19 -48.50 63.02 0 1 -20 87.27 61.70 0 -1 -20 21.39 69.09 0 1 -21 21.06 59.58 0 -1 -21 21.62 65.28 0 2 0 1887.16 71.63 0 -2 0 1875.11 69.50 0 2 1 1629.27 62.62 0 2 -1 1626.06 62.87 0 -2 -1 1603.19 62.88 0 -2 1 1618.30 62.39 0 2 2 3161.53 112.26 0 2 -2 3189.05 109.48 0 -2 2 3099.24 107.83 0 -2 -2 3062.94 108.72 0 -2 2 3172.53 105.15 0 2 3 4731.75 170.59 0 2 -3 4738.43 168.65 0 2 -3 4840.30 172.13 0 -2 3 4578.20 164.50 0 -2 3 4925.95 176.51 0 -2 -3 4753.55 167.33 0 2 4 535.56 27.56 0 2 -4 514.72 31.34 0 -2 4 532.37 33.04 0 -2 -4 507.64 26.78 0 -2 4 525.84 26.41 0 2 5 2856.77 113.07 0 2 -5 2867.14 114.07 0 -2 5 2765.65 91.85 0 -2 5 2935.99 148.80 0 -2 -5 2739.88 93.61 0 2 6 589.08 26.69 0 2 -6 513.23 54.82 0 -2 6 563.11 24.47 0 -2 6 605.03 41.11 0 -2 -6 562.28 25.53 0 2 -7 3903.02 172.83 0 2 7 3899.96 130.42 0 -2 7 3825.36 128.77 0 -2 7 3942.43 138.24 0 -2 -7 3875.95 130.60 0 -2 7 3851.97 177.28 0 2 -8 3.00 27.97 0 2 8 10.03 13.72 0 -2 8 12.86 8.49 0 -2 8 8.14 9.83 0 -2 -8 -1.24 8.77 0 -2 8 -12.04 30.19 0 2 -9 4700.68 226.90 0 2 9 4384.17 166.43 0 -2 9 4415.65 150.52 0 -2 9 4531.65 181.13 0 -2 -9 4248.85 147.02 0 -2 9 4545.65 231.28 0 2 10 2240.91 72.84 0 2 -10 2303.15 126.94 0 -2 10 2217.72 82.98 0 -2 10 2266.35 78.32 0 -2 -10 2156.57 71.60 0 2 11 894.97 40.86 0 2 -11 929.54 71.56 0 -2 11 806.41 41.93 0 -2 11 818.05 30.94 0 2 12 26.66 9.16 0 2 -12 -28.29 28.48 0 -2 12 8.97 13.13 0 -2 -12 23.54 34.80 0 -2 12 39.08 8.88 0 -2 -12 8.11 8.81 0 2 -13 743.52 76.21 0 2 13 805.50 37.60 0 -2 13 656.10 27.45 0 -2 -13 688.00 26.22 0 -2 -13 899.73 89.83 0 -2 13 736.72 28.21 0 2 14 982.74 42.75 0 2 -14 1049.47 92.90 0 -2 -14 912.71 32.85 0 -2 -14 1115.21 112.51 0 2 15 1577.77 49.69 0 2 -15 1896.91 195.30 0 -2 -15 1488.14 53.33 0 -2 -15 1737.00 161.56 0 2 16 6.84 4.33 0 2 -16 24.42 37.97 0 -2 -16 14.88 70.02 0 2 -17 1803.18 166.03 0 -2 -17 1743.66 200.74 0 2 -18 555.43 98.07 0 -2 -18 606.54 121.49 0 2 -19 921.81 127.58 0 -2 -19 736.13 152.66 0 2 -20 5.37 51.22 0 -2 -20 -32.72 61.81 0 3 0 -7.95 15.82 0 -3 0 10.61 24.89 0 3 1 -20.48 25.67 0 3 -1 -7.14 16.26 0 -3 -1 -12.23 15.67 0 -3 1 11.54 15.60 0 3 -2 0.43 15.84 0 3 2 -25.12 15.63 0 -3 2 10.18 14.83 0 -3 -2 23.81 15.26 0 3 3 9.97 22.98 0 3 -3 -16.28 22.77 0 -3 3 23.06 12.99 0 -3 -3 -34.57 14.14 0 -3 3 -1.44 14.25 0 3 4 10.62 15.08 0 3 -4 18.45 22.60 0 -3 4 -1.52 14.20 0 -3 4 19.14 13.38 0 -3 -4 2.31 14.87 0 3 5 -0.79 14.11 0 3 -5 0.97 14.30 0 -3 5 -5.30 19.68 0 -3 5 41.96 23.00 0 -3 -5 7.94 13.16 0 3 6 19.19 12.63 0 3 -6 14.09 14.84 0 -3 6 -12.58 11.62 0 -3 6 -23.12 15.24 0 -3 -6 -1.62 12.42 0 3 -7 20.13 17.01 0 3 7 29.29 12.55 0 -3 7 22.99 18.26 0 -3 -7 -3.43 12.89 0 -3 7 5.64 12.06 0 3 8 -5.47 11.84 0 3 -8 -5.87 17.11 0 -3 8 -8.33 11.03 0 -3 -8 10.18 11.82 0 -3 8 6.65 18.63 0 3 -9 -26.00 29.85 0 3 9 -8.06 12.44 0 -3 9 3.12 17.27 0 -3 9 -10.78 12.83 0 -3 -9 4.93 18.66 0 -3 9 -9.38 21.19 0 3 10 -15.71 11.77 0 3 -10 38.07 20.88 0 -3 10 -5.58 36.21 0 -3 10 21.96 16.28 0 -3 -10 8.93 11.42 0 -3 10 -3.87 12.30 0 3 -11 -11.30 24.58 0 3 11 24.07 18.43 0 -3 11 -10.36 20.33 0 -3 11 11.41 11.63 0 -3 -11 5.93 12.08 0 -3 11 22.92 26.68 0 3 12 21.38 12.52 0 3 -12 9.93 27.18 0 -3 12 23.25 21.28 0 -3 -12 -11.88 19.46 0 -3 12 38.46 18.03 0 3 13 -9.88 18.49 0 3 -13 23.82 29.94 0 -3 13 6.14 12.29 0 -3 13 22.41 11.75 0 -3 -13 18.56 12.19 0 3 14 17.02 11.58 0 3 -14 -3.90 32.11 0 -3 14 13.16 17.14 0 -3 -14 12.77 16.63 0 -3 14 9.53 17.67 0 -3 -14 -25.60 42.94 0 3 -15 45.81 33.74 0 3 15 -23.14 10.87 0 -3 15 -0.14 10.53 0 -3 -15 -0.95 14.68 0 -3 -15 114.32 66.91 0 -3 15 0.95 15.77 0 3 16 -11.13 9.70 0 3 -16 4.67 37.13 0 -3 16 -0.39 8.76 0 -3 -16 -9.29 46.59 0 -3 16 -1.20 13.85 0 -3 -16 -6.55 11.54 0 3 17 -0.20 11.05 0 3 -17 4.90 38.85 0 -3 17 10.34 9.00 0 -3 17 0.48 6.43 0 -3 -17 40.95 49.91 0 3 -18 -2.75 44.68 0 -3 -18 -36.97 58.16 0 3 -19 2.38 51.46 0 -3 -19 83.11 67.08 0 3 -20 -4.28 46.63 0 -3 -20 10.29 59.67 0 4 0 970.23 80.50 0 -4 0 852.48 56.16 0 4 -1 3384.40 154.53 0 4 1 3320.49 154.46 0 -4 1 3456.49 192.10 0 -4 -1 3258.95 188.26 0 4 2 5156.21 234.34 0 4 -2 5126.04 234.21 0 -4 2 5012.87 231.25 0 -4 -2 5242.73 239.09 0 4 3 3712.22 166.73 0 4 -3 3816.69 166.68 0 -4 3 3465.75 160.51 0 -4 -3 3593.33 164.34 0 -4 3 3851.27 185.55 0 4 4 4.34 18.38 0 4 -4 28.08 18.28 0 -4 4 1.58 25.69 0 -4 -4 -5.49 27.66 0 -4 4 18.31 15.27 0 4 5 4435.71 197.94 0 4 -5 4384.81 197.01 0 -4 5 4555.11 194.53 0 -4 5 4448.96 194.16 0 -4 -5 4467.31 201.04 0 4 6 1990.27 90.87 0 -4 6 1949.26 86.67 0 -4 6 1893.44 119.25 0 -4 -6 1874.70 88.86 0 4 7 2161.18 96.75 0 4 -7 2187.32 102.03 0 -4 7 2076.98 92.70 0 -4 7 2075.97 103.53 0 -4 -7 2101.23 96.48 0 4 8 1627.70 76.34 0 4 -8 1544.17 82.58 0 -4 8 1513.46 88.54 0 -4 -8 1463.85 73.95 0 -4 8 1504.92 69.45 0 4 9 1209.78 60.81 0 4 -9 1175.10 98.86 0 -4 9 1167.66 59.23 0 -4 9 1143.53 78.07 0 -4 -9 1110.10 60.50 0 4 10 2119.96 99.86 0 4 -10 2106.05 121.75 0 -4 10 2158.80 119.09 0 -4 10 2289.27 175.66 0 -4 -10 2187.09 101.03 0 4 11 866.97 49.70 0 4 -11 708.25 66.10 0 -4 11 870.24 74.29 0 -4 11 753.79 46.15 0 -4 11 768.72 69.21 0 -4 -11 826.86 49.87 0 4 -12 455.77 85.36 0 4 12 504.94 38.02 0 -4 12 581.58 66.44 0 -4 12 545.99 36.64 0 -4 -12 537.44 38.20 0 -4 12 404.75 57.67 0 4 13 786.61 47.23 0 4 -13 750.84 77.10 0 -4 13 801.33 64.07 0 -4 -13 821.17 67.21 0 -4 13 690.92 50.41 0 4 14 2303.80 131.09 0 4 -14 2379.52 163.38 0 -4 14 1943.23 111.64 0 -4 14 2001.82 100.25 0 -4 -14 2203.25 103.94 0 4 15 267.30 26.01 0 4 -15 330.71 54.15 0 -4 15 117.64 25.64 0 -4 -15 -3.68 71.01 0 -4 15 247.21 25.63 0 -4 -15 224.41 23.88 0 4 -16 190.00 52.21 0 4 16 156.13 22.44 0 -4 16 151.85 30.69 0 -4 -16 89.93 27.32 0 -4 16 82.94 30.05 0 -4 -16 5.09 70.04 0 4 17 31.53 13.71 0 4 -17 4.18 42.47 0 -4 17 -4.03 19.83 0 -4 -17 6.77 56.22 0 -4 17 13.80 19.42 0 4 -18 3.54 48.16 0 -4 -18 55.65 63.14 0 4 -19 -6.22 47.09 0 -4 -19 45.43 93.36 0 5 0 -4.12 22.68 0 -5 0 -63.88 35.28 0 5 1 36.50 21.86 0 5 -1 -8.63 22.57 0 -5 -1 -45.64 21.75 0 -5 1 -50.80 23.21 0 5 2 -51.43 20.36 0 5 -2 -10.71 19.90 0 -5 2 34.36 20.12 0 -5 -2 38.89 20.40 0 5 3 35.95 21.82 0 5 -3 -20.60 22.42 0 -5 3 39.56 32.98 0 -5 -3 36.71 21.99 0 -5 3 11.90 18.00 0 5 4 -18.10 19.70 0 5 -4 -0.01 20.53 0 -5 4 -17.26 18.89 0 -5 -4 -36.58 30.68 0 -5 4 22.68 26.04 0 5 -5 13.71 19.39 0 5 5 18.31 20.28 0 -5 5 4.47 18.08 0 -5 -5 -31.64 19.32 0 -5 5 22.71 17.19 0 5 6 -11.66 30.76 0 5 -6 -1.15 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240.57 69.83 -14 -4 19 36.86 71.48 14 -4 -19 218.84 75.56 -14 4 18 197.51 96.05 -14 -4 18 28.93 68.75 14 -4 -18 202.27 71.78 -14 4 17 297.51 65.02 -14 -4 17 6.48 68.88 14 -4 -17 117.61 71.43 -14 4 16 773.12 99.37 -14 -4 16 28.35 101.56 14 -4 -16 744.63 106.14 -14 4 15 777.66 110.04 14 -4 -15 737.18 117.72 -14 4 14 142.68 57.06 -14 -4 14 -7.89 58.25 14 -4 -14 160.61 61.06 -14 4 13 702.05 97.10 -14 -4 13 -12.25 148.68 14 -4 -13 786.22 104.27 -14 4 12 2070.47 191.15 -14 -4 12 2082.97 200.87 14 -4 -12 2306.69 274.67 -14 4 11 674.19 100.32 -14 -4 11 697.22 106.00 14 -4 -11 899.63 110.03 -14 4 10 6.31 42.94 -14 -4 10 24.11 46.17 14 -4 -10 52.82 45.88 -14 4 9 1871.78 166.09 -14 -4 9 1711.83 167.73 14 -4 -9 2031.74 173.40 -14 4 8 713.31 94.02 -14 -4 8 621.14 97.32 14 -4 -8 675.13 93.58 -14 4 7 2013.23 231.72 -14 -4 7 1891.97 172.59 14 -4 -7 2015.35 171.79 -14 4 6 552.31 81.94 14 -4 -6 637.74 86.62 -14 -4 6 695.45 88.61 14 -4 -6 509.42 95.05 -14 4 5 1276.20 115.54 14 -4 -5 1145.08 132.14 -14 -4 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675.60 98.83 -14 -4 -4 350.00 143.57 14 -4 4 742.29 132.88 -14 4 -5 499.63 49.02 14 -4 5 557.48 112.30 -14 -4 -5 7.71 82.36 -14 -4 -5 278.62 71.49 14 -4 6 67.63 69.46 -14 -4 -6 1.96 50.92 -14 5 19 28.35 47.61 -14 -5 19 -35.90 49.84 14 -5 -19 10.61 80.06 -14 5 18 -6.58 53.21 -14 -5 18 34.75 57.00 14 -5 -18 58.13 58.23 -14 5 17 82.93 71.96 -14 -5 17 -19.12 74.05 14 -5 -17 -28.77 51.74 -14 5 16 2.15 72.71 -14 -5 16 3.50 49.29 14 -5 -16 9.23 51.53 -14 5 15 44.71 54.10 -14 -5 15 62.89 55.09 14 -5 -15 13.30 58.71 -14 5 14 -51.25 52.24 -14 -5 14 -61.78 54.45 14 -5 -14 -16.70 56.09 -14 5 13 -24.91 47.89 -14 -5 13 -0.90 48.25 14 -5 -13 -22.38 50.81 -14 5 12 4.89 47.55 -14 -5 12 -21.65 75.98 14 -5 -12 55.57 51.06 -14 5 11 6.08 47.58 -14 -5 11 39.33 48.88 -14 5 10 2.60 48.88 -14 -5 10 101.76 52.44 14 -5 -10 13.97 77.89 -14 5 9 26.04 65.22 -14 -5 9 -37.54 43.92 14 -5 -9 -0.04 44.42 -14 5 8 16.59 45.47 -14 -5 8 -47.86 46.69 14 -5 -8 97.86 44.60 -14 5 7 37.41 43.62 -14 -5 7 54.41 45.90 14 -5 -7 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41.83 95.18 18 3 -15 -29.44 60.14 -18 3 15 -18.10 56.55 -18 -3 15 -14.91 57.84 18 -3 -15 -18.11 61.80 18 3 -14 22.44 57.75 -18 3 14 67.91 53.20 -18 -3 14 -21.76 54.81 18 -3 -14 -116.20 56.61 18 3 -13 -121.10 61.03 -18 3 13 -18.06 55.45 -18 -3 13 12.52 56.59 18 -3 -13 1.40 60.65 18 3 -12 0.53 57.35 -18 3 12 -36.19 53.82 18 -3 -12 -15.37 57.82 -18 -3 12 14.41 53.69 18 -3 -12 104.26 48.37 18 3 -11 21.69 51.20 -18 3 11 -56.23 48.83 18 -3 -11 54.92 51.07 -18 -3 11 -37.22 50.34 18 -3 -11 -22.00 44.23 18 3 -10 15.19 50.47 -18 3 10 -1.51 48.97 18 -3 -10 40.30 44.45 -18 -3 10 16.28 49.86 18 -3 -10 -29.86 51.40 -18 3 9 -31.13 47.67 18 -3 -9 17.96 46.61 -18 -3 9 40.54 46.70 18 -3 -9 -77.67 48.99 -18 3 8 33.34 72.29 18 -3 -8 19.83 47.66 -18 -3 8 2.07 47.97 18 -3 -8 -78.96 48.18 18 3 -7 13.35 21.50 -18 3 7 -31.51 46.16 18 -3 -7 33.99 47.09 -18 -3 7 41.04 47.31 18 -3 -7 45.72 73.84 18 3 -6 7.57 23.92 -18 3 6 9.35 43.76 18 -3 -6 -26.28 45.06 -18 -3 6 -10.18 43.68 18 -3 -6 69.83 49.21 18 3 -5 7.69 29.16 -18 3 5 16.57 43.29 18 -3 -5 56.86 51.32 -18 -3 5 2.06 45.44 18 -3 -5 21.78 43.64 -18 3 4 -14.04 62.91 18 -3 -4 30.39 49.98 -18 -3 4 40.13 63.08 18 -3 -4 -45.71 63.16 -18 3 3 -12.34 40.83 18 -3 -3 75.85 44.03 -18 -3 3 10.64 42.37 18 -3 -3 -20.48 53.62 -18 3 2 -26.21 40.87 18 -3 -2 -12.74 43.80 -18 -3 2 -26.58 41.88 18 -3 -2 8.93 86.36 -18 3 1 44.93 44.15 18 -3 -1 106.69 70.35 -18 -3 1 61.76 44.85 18 -3 -1 -13.42 65.18 -18 4 16 932.18 145.62 -18 -4 16 60.54 219.36 18 -4 -16 1009.60 154.76 -18 4 15 22.45 78.75 -18 -4 15 233.88 84.62 18 -4 -15 233.03 129.65 -18 4 14 -43.50 75.91 -18 -4 14 83.65 78.44 18 -4 -14 324.77 79.20 -18 4 13 62.49 87.21 -18 -4 13 284.09 92.24 18 -4 -13 411.23 93.93 -18 4 12 43.03 109.03 -18 -4 12 784.98 116.90 18 -4 -12 666.34 116.14 -18 4 11 905.43 128.54 18 -4 -11 838.52 133.39 -18 -4 11 637.91 128.99 18 -4 -11 746.66 127.46 -18 4 10 33.57 85.86 18 -4 -10 394.50 91.83 -18 -4 10 301.53 89.23 18 -4 -10 435.09 88.31 -18 4 9 63.52 126.83 18 -4 -9 273.32 88.76 -18 -4 9 280.01 89.05 18 -4 -9 417.49 88.79 -18 4 8 1306.43 156.12 18 -4 -8 1447.48 240.81 -18 -4 8 1161.75 161.47 18 -4 -8 1200.80 161.82 -18 4 7 32.29 67.30 18 -4 -7 294.20 76.81 -18 -4 7 10.02 72.25 18 -4 -7 292.55 72.24 -18 4 6 -2.72 57.24 18 -4 -6 235.85 62.95 -18 -4 6 6.04 60.80 18 -4 -6 59.80 64.79 -18 4 5 32.50 168.36 18 -4 -5 1062.56 174.05 -18 -4 5 892.40 120.80 18 -4 -5 959.74 139.23 -18 4 4 1202.10 142.90 18 -4 -4 1154.51 171.25 -18 -4 4 1056.81 208.84 18 -4 -4 1422.80 225.08 -18 4 3 678.53 99.06 18 -4 -3 2.05 190.68 -18 -4 3 642.58 97.26 18 -4 -3 715.83 110.97 -18 4 2 -0.94 73.27 18 -4 -2 5.01 52.66 -18 -4 2 96.15 48.83 18 -4 -2 92.08 67.65 -18 5 14 -43.91 67.63 -18 -5 14 -135.96 110.87 18 -5 -14 -45.93 71.80 -18 5 13 -44.30 55.90 -18 -5 13 41.13 58.12 18 -5 -13 -33.29 91.76 -18 5 12 20.61 60.59 -18 -5 12 68.46 64.27 18 -5 -12 -1.30 99.69 -18 5 11 -12.95 57.98 -18 -5 11 117.31 61.29 18 -5 -11 -119.06 95.74 -18 5 10 61.12 95.74 -18 -5 10 38.56 65.31 18 -5 -10 60.10 66.93 -18 5 9 -36.07 56.11 18 -5 -9 13.37 60.63 -18 -5 9 -91.55 59.14 18 -5 -9 8.51 59.28 -18 5 8 36.59 55.60 18 -5 -8 13.07 59.13 -18 -5 8 -11.66 58.08 18 -5 -8 48.04 59.60 -18 5 7 13.46 48.77 18 -5 -7 -17.93 54.80 -18 -5 7 -17.90 50.32 18 -5 -7 19.11 83.75 -18 5 6 19.75 48.15 18 -5 -6 -20.48 55.58 -18 -5 6 -30.23 48.32 18 -5 -6 62.32 92.73 -18 5 5 2.90 69.66 18 -5 -5 14.22 40.64 -18 -5 5 16.81 73.21 18 -5 -5 -26.19 56.50 -18 5 4 -1.06 43.85 18 -5 -4 18.75 87.32 -18 -5 4 -23.25 44.91 18 -5 -4 13.43 40.27 19 0 -17 33.10 72.22 -19 0 17 -113.33 66.56 19 0 -16 -31.73 34.52 -19 0 16 32.46 59.35 19 0 -15 -1.21 50.33 -19 0 15 -13.35 53.29 19 0 -14 -4.28 31.84 19 0 -14 5.84 56.34 -19 0 14 21.69 52.24 19 0 -13 -7.51 32.72 19 0 -13 41.44 55.83 -19 0 13 -67.61 54.10 19 0 -12 13.03 53.43 19 0 -12 -24.37 59.21 -19 0 12 65.56 52.07 19 0 -11 -11.89 36.51 19 0 -11 -6.70 56.77 -19 0 11 -72.01 54.27 19 0 -10 -16.73 36.44 19 0 -10 131.21 54.84 -19 0 10 39.16 53.04 -19 0 9 -1.40 44.02 19 0 -8 -43.22 34.26 19 0 -8 55.68 44.39 -19 0 8 33.22 45.53 19 0 -7 51.47 49.27 19 0 -7 29.68 41.48 -19 0 7 -32.35 72.34 19 0 -6 27.97 42.13 19 0 -6 -7.29 38.22 -19 0 6 -0.16 42.60 19 0 -5 8.57 40.98 19 0 -5 49.55 41.86 -19 0 5 -21.11 42.90 19 0 -4 43.17 65.59 19 0 -4 17.64 66.73 -19 0 4 7.29 42.95 19 0 -3 73.91 43.50 19 0 -3 8.53 51.07 -19 0 3 0.46 68.27 19 0 -2 -22.81 94.10 19 0 -2 82.35 48.73 -19 0 2 130.50 49.62 19 1 -17 518.23 204.31 -19 1 17 744.67 127.65 19 -1 -17 538.21 139.19 -19 1 16 34.08 62.09 -19 -1 16 5.06 62.18 -19 1 15 2.40 52.84 -19 -1 15 -20.99 53.24 19 -1 -15 0.72 39.08 19 1 -14 -1.06 49.69 19 1 -14 374.39 74.11 -19 1 14 -34.25 66.89 19 -1 -14 433.64 74.99 -19 -1 14 -80.45 69.75 19 -1 -14 11.87 50.27 19 1 -13 4.20 50.76 19 1 -13 394.65 72.65 -19 1 13 -36.46 67.49 19 -1 -13 254.15 74.19 -19 -1 13 44.93 67.78 19 -1 -13 12.28 49.34 19 1 -12 -4.27 38.39 19 1 -12 503.27 74.97 -19 1 12 -17.42 67.08 19 -1 -12 509.92 78.04 -19 -1 12 9.37 70.29 19 -1 -12 24.43 78.17 19 1 -11 -1.63 27.00 19 1 -11 20.26 78.42 -19 1 11 -26.71 49.34 19 -1 -11 -25.19 52.47 -19 -1 11 2.04 48.85 19 -1 -11 -1.13 37.71 19 1 -10 348.23 54.64 19 1 -10 583.49 134.05 -19 1 10 55.96 86.98 19 -1 -10 673.62 93.56 -19 -1 10 -15.60 88.23 19 -1 -10 418.25 71.38 19 1 -9 551.53 57.92 19 1 -9 377.70 128.35 -19 1 9 32.37 86.16 -19 -1 9 49.82 88.64 19 -1 -9 430.20 108.89 19 1 -8 952.09 109.56 19 1 -8 401.16 109.98 -19 1 8 71.21 162.20 19 -1 -8 721.27 97.94 -19 -1 8 754.09 111.19 19 -1 -8 707.74 161.54 19 1 -7 18.63 43.99 19 1 -7 -24.85 33.90 -19 1 7 21.00 45.23 19 -1 -7 -48.49 42.18 -19 -1 7 4.24 69.60 19 -1 -7 -26.43 45.79 19 1 -6 418.09 73.72 -19 1 6 6.38 60.54 -19 -1 6 66.21 60.49 19 -1 -6 3.29 57.07 19 1 -5 293.78 60.54 19 1 -5 397.49 64.94 -19 1 5 3.30 66.45 19 -1 -5 7.70 66.89 -19 -1 5 -20.18 66.84 19 -1 -5 462.01 67.30 19 1 -4 368.27 85.66 19 1 -4 735.78 87.54 -19 1 4 13.17 127.38 19 -1 -4 677.26 88.41 -19 -1 4 728.20 89.56 19 -1 -4 1.38 95.71 19 1 -3 89.98 49.17 19 1 -3 127.27 45.28 -19 1 3 -3.52 45.72 19 -1 -3 5.36 46.31 -19 -1 3 3.29 70.76 19 -1 -3 -12.23 53.72 19 1 -2 762.68 143.05 19 1 -2 306.86 84.91 -19 1 2 675.36 88.26 19 -1 -2 584.25 88.02 -19 -1 2 698.45 86.34 19 -1 -2 20.31 157.82 19 2 -16 30.78 89.61 -19 2 16 -9.27 56.40 -19 -2 16 35.93 57.99 19 -2 -16 -25.21 62.32 19 2 -15 64.97 98.29 -19 2 15 73.35 60.11 -19 -2 15 -35.26 61.27 19 2 -14 -11.21 92.09 -19 2 14 -4.02 58.48 19 -2 -14 -33.82 94.67 -19 -2 14 29.50 58.21 19 -2 -14 -56.71 45.90 19 2 -13 -119.59 96.67 -19 2 13 -13.54 60.05 19 -2 -13 -53.00 61.77 -19 -2 13 -31.94 59.79 19 -2 -13 -14.53 48.58 19 2 -12 2.21 82.14 -19 2 12 2.54 51.38 19 -2 -12 8.77 54.18 -19 -2 12 -23.00 52.54 19 -2 -12 -16.13 42.80 19 2 -11 -30.13 83.52 -19 2 11 27.66 52.37 19 -2 -11 19.63 54.19 -19 -2 11 14.56 54.26 19 -2 -11 -3.19 66.62 19 2 -10 86.40 50.33 19 2 -10 -0.71 33.32 -19 2 10 10.80 50.11 19 -2 -10 -4.18 44.35 -19 -2 10 -0.70 51.09 19 -2 -10 4.14 51.14 19 2 -9 12.19 23.52 19 2 -9 67.62 47.63 -19 2 9 -53.78 72.30 19 -2 -9 -31.50 47.35 -19 -2 9 20.92 47.93 19 -2 -9 -29.91 42.96 19 2 -8 -16.24 40.53 19 2 -8 -55.16 47.40 -19 2 8 -17.11 72.55 19 -2 -8 22.19 74.70 -19 -2 8 5.25 49.66 19 -2 -8 11.10 45.17 19 2 -7 -8.90 27.84 19 2 -7 -12.12 43.47 -19 2 7 25.09 42.89 19 -2 -7 -6.51 46.38 -19 -2 7 16.94 45.25 19 -2 -7 23.56 42.51 19 2 -6 -3.77 30.10 19 2 -6 16.84 42.35 -19 2 6 1.65 42.82 19 -2 -6 -28.76 44.56 -19 -2 6 6.61 66.93 19 -2 -6 46.55 66.92 19 2 -5 -8.84 32.19 19 2 -5 -13.31 42.41 -19 2 5 3.86 41.80 19 -2 -5 11.79 42.81 -19 -2 5 59.62 43.91 19 -2 -5 -16.22 45.73 19 2 -4 -29.64 35.88 -19 2 4 -7.04 43.11 19 -2 -4 -11.95 44.54 -19 -2 4 5.44 43.74 19 -2 -4 -7.49 75.56 19 2 -3 -19.42 61.45 -19 2 3 -11.51 42.61 19 -2 -3 14.96 67.02 -19 -2 3 -24.07 42.91 19 -2 -3 -27.25 52.41 19 3 -15 1282.54 188.03 -19 3 15 1401.30 179.38 -19 -3 15 1197.04 179.27 19 -3 -15 1035.85 190.38 19 3 -14 11.14 59.19 -19 3 14 -5.89 54.77 -19 -3 14 -6.74 56.28 19 -3 -14 -43.40 91.89 19 3 -13 725.63 143.84 -19 3 13 842.38 139.67 19 -3 -13 905.49 126.14 -19 -3 13 827.99 137.66 19 -3 -13 579.85 222.36 19 3 -12 63.66 63.39 -19 3 12 24.17 57.55 19 -3 -12 38.15 54.20 -19 -3 12 -4.81 59.90 19 -3 -12 44.43 96.91 -19 3 11 1419.43 174.70 19 -3 -11 1317.53 164.01 -19 -3 11 1267.08 176.44 19 -3 -11 1566.70 264.35 -19 3 10 30.32 67.80 19 -3 -10 87.67 93.76 -19 -3 10 31.58 68.36 19 -3 -10 353.53 104.42 -19 3 9 47.65 112.57 19 -3 -9 261.38 71.35 -19 -3 9 -7.10 75.03 19 -3 -9 462.31 113.24 -19 3 8 24.30 67.36 19 -3 -8 183.18 102.96 -19 -3 8 23.64 67.84 19 -3 -8 307.61 68.47 -19 3 7 1268.63 154.11 19 -3 -7 1335.67 163.73 -19 -3 7 1254.15 230.60 19 -3 -7 1179.21 161.20 -19 3 6 10.50 50.82 19 -3 -6 35.20 55.55 -19 -3 6 -28.30 79.67 19 -3 -6 59.12 52.91 -19 3 5 -13.07 79.77 19 -3 -5 66.19 62.54 -19 -3 5 24.30 54.91 19 -3 -5 93.31 55.67 -19 3 4 19.27 55.52 19 -3 -4 171.71 57.70 -19 -3 4 73.61 56.09 19 -3 -4 22.70 67.05 -19 4 13 -72.26 63.46 19 -4 -13 -42.97 69.55 -19 -4 13 -92.30 100.96 19 -4 -13 18.26 58.26 -19 4 12 -4.04 51.76 19 -4 -12 -29.25 50.49 -19 -4 12 0.45 84.81 19 -4 -12 49.05 56.75 -19 4 11 104.17 62.34 19 -4 -11 -61.32 94.04 -19 -4 11 39.78 99.69 19 -4 -11 39.38 67.58 -19 4 10 -22.67 77.97 19 -4 -10 23.98 51.17 -19 -4 10 -79.08 80.95 19 -4 -10 23.33 51.85 -19 4 9 6.11 54.91 19 -4 -9 30.25 57.11 -19 -4 9 -48.41 89.33 19 -4 -9 58.16 56.95 -19 4 8 -11.55 47.68 19 -4 -8 -9.66 51.33 19 -4 -8 20.75 50.37 -19 4 7 7.21 53.57 19 -4 -7 -27.79 58.64 -19 -4 7 23.61 83.90 19 -4 -7 -90.73 60.30 -19 4 6 -1.78 51.73 19 -4 -6 0.44 57.03 -19 -4 6 33.99 52.60 19 -4 -6 54.40 59.46 20 0 -14 -0.03 36.19 20 0 -14 139.95 66.84 -20 0 14 -2.88 61.82 20 0 -13 -5.71 33.36 20 0 -13 17.78 56.61 -20 0 13 18.96 53.66 20 0 -12 1010.93 154.25 20 0 -12 1153.34 167.18 -20 0 12 1080.11 158.95 20 0 -11 -28.37 40.41 20 0 -11 -104.66 62.35 -20 0 11 -37.03 62.34 20 0 -10 472.54 78.73 20 0 -10 561.29 108.84 20 0 -9 81.48 40.99 20 0 -9 -43.21 56.70 20 0 -8 487.17 81.50 20 0 -8 809.52 98.65 -20 0 8 24.89 98.32 20 0 -7 14.41 38.31 20 0 -7 23.60 45.29 -20 0 7 -35.38 45.10 20 0 -6 513.52 86.22 20 0 -6 473.84 76.26 -20 0 6 23.40 85.79 20 1 -14 119.92 64.06 -20 1 14 -44.65 60.60 20 -1 -14 8.03 42.92 -20 -1 14 15.11 61.45 20 -1 -14 47.09 65.96 20 1 -13 10.29 57.24 -20 1 13 -8.63 53.54 20 -1 -13 -24.32 60.44 20 -1 -13 -8.31 39.61 20 1 -12 -3.12 27.28 20 1 -12 39.53 57.64 -20 1 12 -56.63 53.86 20 -1 -12 -11.17 61.72 -20 -1 12 -1.27 55.19 20 -1 -12 -41.02 58.26 20 1 -11 7.86 42.98 20 1 -11 133.80 50.59 -20 1 11 -14.03 49.84 20 -1 -11 3.72 39.64 -20 -1 11 -85.78 51.80 20 -1 -11 -39.93 51.86 20 1 -10 37.16 31.21 20 1 -10 -15.27 53.40 20 -1 -10 -1.80 42.81 20 -1 -10 17.55 54.39 20 1 -9 -5.26 52.70 20 1 -9 0.84 34.77 -20 1 9 30.97 55.19 20 -1 -9 6.73 56.26 20 -1 -9 123.04 45.86 20 1 -8 6.21 49.02 20 1 -8 31.92 34.26 -20 1 8 -12.28 50.37 20 -1 -8 -7.14 43.74 -20 -1 8 18.22 50.92 20 -1 -8 23.42 50.78 20 1 -7 69.43 40.59 20 1 -7 97.78 52.11 -20 1 7 6.05 54.34 20 -1 -7 12.88 48.50 -20 -1 7 -19.64 53.86 20 -1 -7 47.70 55.03 20 1 -6 -25.70 35.27 20 1 -6 25.99 65.84 -20 1 6 -22.51 43.79 20 -1 -6 21.24 42.03 -20 -1 6 77.05 43.71 20 -1 -6 -51.13 43.87 20 2 -13 1408.69 184.79 -20 2 13 1159.13 172.18 20 -2 -13 1165.33 145.46 20 -2 -13 1083.59 193.07 20 2 -12 -16.33 58.13 -20 2 12 -3.75 56.17 20 -2 -12 -71.15 60.37 -20 -2 12 -9.92 87.19 20 -2 -12 22.18 46.27 20 2 -11 1204.50 154.09 -20 2 11 2.02 219.52 20 -2 -11 1187.84 158.18 -20 -2 11 18.63 227.00 20 -2 -11 1207.90 131.56 20 2 -10 268.27 83.87 -20 2 10 -0.62 127.30 20 -2 -10 293.11 74.54 20 -2 -10 226.86 87.50 20 2 -9 902.21 135.75 -20 2 9 789.03 134.71 20 -2 -9 905.59 138.45 -20 -2 9 819.25 133.41 20 -2 -9 741.99 176.20 20 2 -8 93.64 55.07 -20 2 8 1.82 55.90 20 -2 -8 13.05 57.27 -20 -2 8 11.37 54.68 20 -2 -8 25.82 52.75 20 2 -7 240.46 97.40 20 2 -7 611.52 103.67 -20 2 7 760.05 100.19 -20 -2 7 57.16 105.59 20 -2 -7 840.06 110.07 ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' '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 Tb1 Tb 0.5 0.40631(7) 0.25 0.01218(18) Uani 1 2 d S T P Cr1 Cr 0.75 0.75 0.5 0.0104(4) Uani 1 2 d S . P O3 O 0.5617(5) 0.1940(7) 0.2140(4) 0.0162(13) Uani 1 1 d D . . O2 O 0.3823(5) 0.3346(7) 0.1196(4) 0.0219(15) Uani 1 1 d D . . O4 O 0.5 0.9294(13) 0.25 0.038(3) Uani 1 2 d DS T P O1 O 0.6130(4) 0.4703(7) 0.2101(4) 0.0153(13) Uani 1 1 d . . . N3 N 0.6956(7) 1.0724(10) 0.4336(5) 0.033(2) Uani 1 1 d . . . N2 N 0.8896(6) 0.7149(10) 0.4150(5) 0.0220(18) Uani 1 1 d . . . N1 N 0.5798(5) 0.6207(9) 0.3382(4) 0.0184(17) Uani 1 1 d D U . N4 N 0.7289(5) 0.7946(9) 0.2007(5) 0.0189(17) Uani 1 1 d D . . C2 C 0.8412(6) 0.7299(10) 0.4451(5) 0.0180(19) Uani 1 1 d . . . C3 C 0.7168(6) 0.9577(11) 0.4575(5) 0.0179(19) Uani 1 1 d . . . C1 C 0.6395(6) 0.6713(10) 0.3933(5) 0.0143(17) Uani 1 1 d . U . C5 C 0.6332(6) 0.5895(10) 0.1813(5) 0.0133(17) Uani 1 1 d . . . C8 C 0.6778(6) 0.8408(11) 0.1246(6) 0.019(2) Uani 1 1 d . . . C7 C 0.6014(7) 0.7630(12) 0.0724(6) 0.023(2) Uani 1 1 d . . . C6 C 0.5791(7) 0.6366(11) 0.1010(6) 0.022(2) Uani 1 1 d . . . C4 C 0.7090(7) 0.6730(10) 0.2299(6) 0.0167(18) Uani 1 1 d . . . H2A H 0.333(5) 0.387(10) 0.078(4) 0.02 Uiso 1 1 d D U . H2B H 0.354(7) 0.244(5) 0.103(6) 0.02 Uiso 1 1 d D U . H3A H 0.567(7) 0.193(11) 0.164(3) 0.02 Uiso 1 1 d D U . H3B H 0.549(7) 0.096(4) 0.219(6) 0.02 Uiso 1 1 d D U . H8 H 0.697(7) 0.931(12) 0.114(6) 0.02 Uiso 1 1 d . U . H4 H 0.748(7) 0.641(11) 0.283(6) 0.02 Uiso 1 1 d . U . H6 H 0.524(7) 0.582(12) 0.065(6) 0.02 Uiso 1 1 d . U . H4A H 0.546(5) 0.870(6) 0.291(4) 0.02 Uiso 1 1 d D U . H7 H 0.563(7) 0.799(11) 0.017(7) 0.02 Uiso 1 1 d . U . H4N H 0.781(4) 0.847(9) 0.231(5) 0.02 Uiso 1 1 d D U . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Tb1 0.0110(3) 0.0115(3) 0.0167(3) 0 0.0086(2) 0 Cr1 0.0091(9) 0.0107(10) 0.0104(9) -0.0017(7) 0.0032(8) -0.0008(7) O3 0.023(3) 0.012(3) 0.015(3) 0.003(2) 0.010(3) 0.002(3) O2 0.019(3) 0.012(3) 0.024(4) -0.005(3) 0.000(3) -0.006(3) O4 0.038(6) 0.031(7) 0.046(7) 0 0.019(6) 0 O1 0.016(3) 0.013(3) 0.024(3) 0.003(2) 0.015(3) 0.000(2) N3 0.035(5) 0.028(5) 0.025(5) 0.002(4) 0.004(4) 0.005(4) N2 0.018(4) 0.036(5) 0.018(4) 0.000(4) 0.013(4) -0.002(4) N1 0.010(3) 0.035(5) 0.005(3) 0.002(3) -0.002(3) 0.002(3) N4 0.012(4) 0.023(4) 0.020(4) 0.003(3) 0.007(3) -0.003(3) C2 0.018(4) 0.020(5) 0.013(4) -0.001(3) 0.004(4) -0.005(4) C3 0.012(4) 0.026(5) 0.015(4) -0.005(4) 0.006(4) 0.000(4) C1 0.009(4) 0.023(5) 0.012(4) 0.003(3) 0.006(3) 0.002(3) C5 0.012(4) 0.017(4) 0.015(4) -0.003(3) 0.010(4) -0.003(3) C8 0.011(4) 0.020(5) 0.025(5) 0.006(4) 0.005(4) -0.002(4) C7 0.024(5) 0.030(6) 0.014(5) 0.002(4) 0.009(4) -0.001(4) C6 0.023(5) 0.028(6) 0.021(5) -0.003(4) 0.015(4) -0.003(4) C4 0.020(4) 0.012(4) 0.024(5) 0.005(4) 0.015(4) -0.002(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 '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' O O 0.0106 0.006 '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 O1 Tb1 O1 149.7(3) 2_655 . O1 Tb1 O2 90.5(2) 2_655 . O1 Tb1 O2 97.9(2) . . O1 Tb1 O2 97.9(2) 2_655 2_655 O1 Tb1 O2 90.5(2) . 2_655 O2 Tb1 O2 147.3(3) . 2_655 O1 Tb1 O3 70.3(2) 2_655 2_655 O1 Tb1 O3 139.8(2) . 2_655 O2 Tb1 O3 78.8(2) . 2_655 O2 Tb1 O3 74.6(2) 2_655 2_655 O1 Tb1 O3 139.8(2) 2_655 . O1 Tb1 O3 70.3(2) . . O2 Tb1 O3 74.6(2) . . O2 Tb1 O3 78.8(2) 2_655 . O3 Tb1 O3 70.3(3) 2_655 . O1 Tb1 N1 80.5(2) 2_655 . O1 Tb1 N1 75.6(2) . . O2 Tb1 N1 144.0(2) . . O2 Tb1 N1 68.7(2) 2_655 . O3 Tb1 N1 128.7(2) 2_655 . O3 Tb1 N1 132.1(2) . . O1 Tb1 N1 75.6(2) 2_655 2_655 O1 Tb1 N1 80.5(2) . 2_655 O2 Tb1 N1 68.7(2) . 2_655 O2 Tb1 N1 144.0(2) 2_655 2_655 O3 Tb1 N1 132.0(2) 2_655 2_655 O3 Tb1 N1 128.7(2) . 2_655 N1 Tb1 N1 75.3(3) . 2_655 C3 Cr1 C3 180.00(19) . 7_666 C3 Cr1 C1 90.6(4) . . C3 Cr1 C1 89.4(4) 7_666 . C3 Cr1 C1 89.4(4) . 7_666 C3 Cr1 C1 90.6(4) 7_666 7_666 C1 Cr1 C1 180.0(4) . 7_666 C3 Cr1 C2 91.2(4) . . C3 Cr1 C2 88.8(4) 7_666 . C1 Cr1 C2 89.9(3) . . C1 Cr1 C2 90.1(3) 7_666 . C3 Cr1 C2 88.8(4) . 7_666 C3 Cr1 C2 91.2(4) 7_666 7_666 C1 Cr1 C2 90.1(3) . 7_666 C1 Cr1 C2 89.9(3) 7_666 7_666 C2 Cr1 C2 180 . 7_666 Tb1 O3 H3A 119(6) . . Tb1 O3 H3B 129(6) . . H3A O3 H3B 102(9) . . Tb1 O2 H2A 131(6) . . Tb1 O2 H2B 129(6) . . H2A O2 H2B 96(9) . . C5 O1 Tb1 134.7(5) . . C1 N1 Tb1 151.6(7) . . C8 N4 C4 122.8(8) . . C8 N4 H4N 115(7) . . C4 N4 H4N 122(7) . . N2 C2 Cr1 178.0(9) . . N3 C3 Cr1 177.9(9) . . N1 C1 Cr1 175.5(8) . . O1 C5 C4 121.0(8) . . O1 C5 C6 122.0(8) . . C4 C5 C6 117.0(9) . . N4 C8 C7 119.8(9) . . N4 C8 H8 114(6) . . C7 C8 H8 126(6) . . C8 C7 C6 118.7(9) . . C8 C7 H7 119(6) . . C6 C7 H7 122(6) . . C7 C6 C5 120.9(9) . . C7 C6 H6 119(6) . . C5 C6 H6 120(6) . . N4 C4 C5 120.8(9) . . N4 C4 H4 121(6) . . C5 C4 H4 118(6) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Tb1 O1 2.287(6) 2_655 Tb1 O1 2.287(6) . Tb1 O2 2.378(6) . Tb1 O2 2.378(6) 2_655 Tb1 O3 2.422(6) 2_655 Tb1 O3 2.422(6) . Tb1 N1 2.528(8) . Tb1 N1 2.528(8) 2_655 Cr1 C3 2.067(10) . Cr1 C3 2.067(10) 7_666 Cr1 C1 2.093(9) . Cr1 C1 2.094(9) 7_666 Cr1 C2 2.096(9) . Cr1 C2 2.096(9) 7_666 O3 H3A 0.95(2) . O3 H3B 0.95(2) . O2 H2A 0.95(2) . O2 H2B 0.94(2) . O4 H4A 0.95(2) . O1 C5 1.328(11) . N3 C3 1.148(13) . N2 C2 1.129(12) . N1 C1 1.135(11) . N4 C8 1.330(12) . N4 C4 1.347(12) . N4 H4N 0.90(2) . C5 C4 1.377(12) . C5 C6 1.399(13) . C8 C7 1.372(13) . C8 H8 0.95(11) . C7 C6 1.395(14) . C7 H7 0.98(11) . C6 H6 0.97(10) . C4 H4 0.94(10) . 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 Tb1 O1 C5 C4 105.7(9) Tb1 O1 C5 C6 -73.9(11) C4 N4 C8 C7 -0.2(15) N4 C8 C7 C6 0.2(15) C8 C7 C6 C5 0.0(15) O1 C5 C6 C7 179.4(8) C4 C5 C6 C7 -0.2(13) C8 N4 C4 C5 0.0(14) O1 C5 C4 N4 -179.4(8) C6 C5 C4 N4 0.2(13)