#------------------------------------------------------------------------------ #$Date: 2021-07-31 11:32:24 +0300 (Sat, 31 Jul 2021) $ #$Revision: 267857 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564292.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_1564292 loop_ _publ_author_name 'Li, Xi-Li' 'Li, Junfeng' 'Wang, Ailing' 'Liu, Cai-Ming' 'Cui, Minghui' 'Zhang, Yi-Quan' _publ_section_title ; Observation of field-induced single-ion magnet behavior in a mononuclear DyIII complex by co-crystallization of a square-planar CuII complex ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119718 _journal_paper_doi 10.1016/j.ica.2020.119718 _journal_volume 510 _journal_year 2020 _chemical_formula_moiety 'C15 H7 Dy F18 O8 [+ H2O]' _chemical_formula_sum 'C15 H7 Dy F18 O8' _chemical_formula_weight 819.71 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 91.054(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.4010(16) _cell_length_b 19.267(2) _cell_length_c 16.0855(12) _cell_measurement_reflns_used 3915 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 25.15 _cell_measurement_theta_min 2.11 _cell_volume 6631.5(10) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2013)' _computing_data_reduction APEX2 _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS (Bruker, 2000)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.9965 _diffrn_measured_fraction_theta_max 0.962 _diffrn_measurement_device_type 'PHOTON 100 CMOS detector' _diffrn_measurement_method 'omega scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0911 _diffrn_reflns_av_unetI/netI 0.1024 _diffrn_reflns_Laue_measured_fraction_full 0.9965 _diffrn_reflns_Laue_measured_fraction_max 0.962 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12139 _diffrn_reflns_point_group_measured_fraction_full 0.9965 _diffrn_reflns_point_group_measured_fraction_max 0.962 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.998 _diffrn_reflns_theta_min 1.422 _exptl_absorpt_coefficient_mu 2.384 _exptl_absorpt_correction_T_max 0.62 _exptl_absorpt_correction_T_min 0.58 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS; Bruker, 2008' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.642 _exptl_crystal_description block _exptl_crystal_F_000 3112 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.220 _refine_diff_density_max 2.282 _refine_diff_density_min -1.430 _refine_diff_density_rms 0.155 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 379 _refine_ls_number_reflns 6271 _refine_ls_number_restraints 11 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0465 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0984 _refine_ls_wR_factor_ref 0.0999 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4621 _reflns_number_total 6271 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 1.cif _cod_data_source_block 1 _cod_original_cell_volume 6631.6(10) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1564292 _shelx_shelxl_version_number 2018/3 _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 0.576 _shelx_estimated_absorpt_t_max 0.622 _shelx_res_file ; TITL c2c in C2/c xxx_sq.res created by SHELXL-2018/3 at 07:56:31 on 07-Nov-2019 CELL 0.71073 21.4010 19.2674 16.0855 90.000 91.054 90.000 ZERR 8 0.0016 0.0022 0.0012 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H O Dy F UNIT 120 56 64 8 144 OMIT -1 52 L.S. 25 0 14 ACTA BOND $H FMAP 2 PLAN 2 CONF DELU 0.002 F15 C15 F6 C5 F11 C10 F16 C11 DELU 0.002 F13 C15 C3 C4 F17 C11 F9 C6 DELU 0.001 Dy1 O1W Dy1 O2W SIZE 0.26 0.24 0.22 TEMP -120 ABIN WGHT 0.040000 FVAR 0.09166 C1 1 0.102683 1.102582 0.470024 11.00000 0.05143 0.05212 = 0.06467 -0.01594 0.00716 0.01421 C2 1 0.137920 1.079011 0.396235 11.00000 0.05781 0.05923 = 0.04473 -0.00986 -0.00855 -0.01674 C3 1 0.109044 1.087039 0.317812 11.00000 0.05195 0.05257 = 0.04601 0.00481 -0.00640 0.02538 AFIX 43 H3 2 0.071531 1.113113 0.312159 11.00000 -1.20000 AFIX 0 C4 1 0.135557 1.056664 0.248334 11.00000 0.05084 0.05500 = 0.05272 -0.00699 -0.00103 0.01354 C5 1 0.100522 1.070606 0.168324 11.00000 0.04691 0.08095 = 0.04322 -0.00226 -0.00253 0.00197 C6 1 0.272274 0.792599 0.138265 11.00000 0.06376 0.05978 = 0.06538 -0.00483 0.01376 0.00771 C7 1 0.292202 0.834873 0.213679 11.00000 0.05745 0.07122 = 0.06597 -0.02596 -0.01482 0.01605 C8 1 0.348724 0.816857 0.255231 11.00000 0.06121 0.06247 = 0.05996 -0.01626 -0.01678 0.01199 AFIX 43 H8 2 0.373773 0.780203 0.234628 11.00000 -1.20000 AFIX 0 C9 1 0.367269 0.852298 0.325141 11.00000 0.05531 0.05341 = 0.04695 0.00652 0.00568 0.00818 C10 1 0.427954 0.826939 0.367251 11.00000 0.04695 0.04372 = 0.06183 0.01585 -0.00569 0.00707 C11 1 0.271250 0.879968 0.603405 11.00000 0.07772 0.04195 = 0.05475 0.00342 -0.02252 0.00206 C12 1 0.277366 0.938598 0.534811 11.00000 0.05444 0.07625 = 0.06530 0.01883 -0.00673 -0.01325 C13 1 0.316540 0.996260 0.551187 11.00000 0.07720 0.05433 = 0.05733 0.01553 -0.00995 0.00023 AFIX 43 H13 2 0.332083 1.004510 0.605999 11.00000 -1.20000 AFIX 0 C14 1 0.332840 1.042450 0.484693 11.00000 0.06364 0.05204 = 0.05601 0.01053 0.00084 0.00691 C15 1 0.369394 1.104315 0.513284 11.00000 0.03976 0.06210 = 0.07763 0.01330 -0.01780 0.00016 DY1 4 0.249869 0.966561 0.339048 11.00000 0.03467 0.03556 = 0.03108 0.00899 0.00715 -0.00910 F1 5 0.102770 1.171771 0.479672 11.00000 0.06263 0.06347 = 0.07207 -0.01292 -0.00276 0.01232 F2 5 0.124077 1.083391 0.542278 11.00000 0.06317 0.07073 = 0.05221 0.00464 0.00988 0.01927 F3 5 0.045977 1.080465 0.468545 11.00000 0.05593 0.05963 = 0.06563 0.00525 0.01961 0.01461 F4 5 0.089725 1.139049 0.154201 11.00000 0.06860 0.06417 = 0.06022 -0.00575 -0.01944 0.02911 F5 5 0.047752 1.041970 0.163156 11.00000 0.05276 0.08017 = 0.04898 0.01294 0.00204 -0.01308 F6 5 0.132650 1.048306 0.100321 11.00000 0.05836 0.05917 = 0.04594 0.01468 0.01090 0.01461 F7 5 0.227134 0.753390 0.158911 11.00000 0.06226 0.05537 = 0.05936 0.00749 0.01144 0.01310 F8 5 0.250452 0.834473 0.079409 11.00000 0.05735 0.07477 = 0.05681 -0.01655 0.01124 -0.01049 F9 5 0.317574 0.754368 0.108927 11.00000 0.06770 0.05869 = 0.06336 0.00799 0.00892 0.01515 F10 5 0.452084 0.770533 0.336325 11.00000 0.05970 0.06571 = 0.06492 -0.01651 -0.01240 0.01838 F11 5 0.472035 0.871491 0.366326 11.00000 0.04781 0.06804 = 0.05968 0.01670 0.00613 -0.00734 F12 5 0.415393 0.805725 0.445401 11.00000 0.07120 0.06701 = 0.05849 0.01416 -0.01836 0.01630 F13 5 0.363580 1.158369 0.463732 11.00000 0.06235 0.06607 = 0.05806 0.00747 -0.02057 -0.00939 F14 5 0.429709 1.090601 0.496672 11.00000 0.06797 0.06179 = 0.05964 -0.01655 -0.01878 0.01608 F15 5 0.370363 1.122429 0.589168 11.00000 0.06837 0.06007 = 0.07636 0.02036 -0.01699 -0.00871 F16 5 0.327035 0.849006 0.606984 11.00000 0.06263 0.06319 = 0.06554 -0.01264 0.01571 -0.00928 F17 5 0.259346 0.897657 0.678979 11.00000 0.05476 0.05750 = 0.07214 -0.00793 0.01031 -0.00940 F18 5 0.236447 0.828251 0.576644 11.00000 0.07383 0.06444 = 0.04951 -0.00994 0.00975 -0.01470 O1 3 0.185358 1.042867 0.411994 11.00000 0.04536 0.04976 = 0.04798 -0.01240 -0.01043 -0.00321 O2 3 0.171219 1.005154 0.249049 11.00000 0.05674 0.05713 = 0.04809 -0.01145 -0.01784 -0.00120 O3 3 0.254303 0.882796 0.234916 11.00000 0.05018 0.04879 = 0.04934 0.00091 -0.01354 -0.00872 O4 3 0.342783 0.902124 0.359733 11.00000 0.04825 0.04608 = 0.05275 -0.01282 -0.00890 0.01059 O5 3 0.315316 1.041556 0.413445 11.00000 0.05286 0.04971 = 0.04433 0.00426 0.00659 0.00985 O6 3 0.247799 0.921775 0.473601 11.00000 0.06880 0.05203 = 0.03540 0.01276 0.00467 0.01525 O1W 3 0.155832 0.901189 0.348566 11.00000 0.03634 0.05155 = 0.05747 0.00861 0.00605 -0.00639 AFIX 3 H1X 2 0.165644 0.869060 0.304863 11.00000 -1.20000 H1Y 2 0.160364 0.886187 0.405075 11.00000 -1.20000 AFIX 0 O2W 3 0.322574 1.021880 0.250094 11.00000 0.04677 0.05608 = 0.05453 0.02840 0.01833 0.00375 AFIX 3 H2X 2 0.353321 0.985600 0.249969 11.00000 -1.20000 H2Y 2 0.329256 1.061481 0.285280 11.00000 -1.20000 AFIX 0 HKLF 4 REM c2c in C2/c REM wR2 = 0.0999, GooF = S = 1.041, Restrained GooF = 1.051 for all data REM R1 = 0.0465 for 4621 Fo > 4sig(Fo) and 0.0544 for all 6271 data REM 379 parameters refined using 11 restraints END WGHT 0.0486 0.0000 REM Highest difference peak 2.282, deepest hole -1.430, 1-sigma level 0.155 Q1 1 0.2484 0.9661 0.2401 11.00000 0.05 1.51 Q2 1 0.2524 0.9657 0.4384 11.00000 0.05 1.27 ; _shelx_res_checksum 11613 _shelx_hkl_file ; 0 2 0 3642.11 128.59 1 1 0 78.75 106.53 2 0 0 8032.66 97.53 2 2 0 1890.00 115.38 3 1 0 110.89 99.85 -1 1 1 970.63 106.53 0 2 1 225.68 64.29 1 1 1 559.98 64.29 -1 1 2 1404.59 95.35 0 0 2 7.30 75.47 1 1 2 567.92 64.29 -17 5 9 319.92 42.23 -17 7 9 239.25 36.57 -17 9 9 301.95 39.33 -17 11 9 175.47 29.03 -17 13 9 31.90 11.90 -17 15 9 2.03 3.63 -16 2 9 24.23 11.32 -16 4 9 85.53 21.77 -16 6 9 120.05 25.25 -16 8 9 161.79 29.46 -16 10 9 24.37 11.90 -16 12 9 36.81 13.35 -16 14 9 25.91 10.59 -16 16 9 9.86 5.81 -15 1 9 144.14 28.01 -15 3 9 286.93 39.77 -15 5 9 537.35 54.86 -15 7 9 378.25 46.59 -15 9 9 648.00 57.91 -15 11 9 264.34 36.86 -15 13 9 21.23 9.87 -15 15 9 16.59 9.00 -15 17 9 66.08 18.29 -14 2 9 87.66 21.48 -14 4 9 82.04 21.19 -14 6 9 4.15 5.51 -14 8 9 56.45 17.56 -14 10 9 106.20 23.66 -14 12 9 9.00 6.68 -14 14 9 29.33 10.74 -14 16 9 19.59 8.56 -14 18 9 1.88 1.74 -13 1 9 52.20 17.27 -13 3 9 330.73 43.39 -13 5 9 834.55 68.21 -13 7 9 691.56 62.99 -13 9 9 431.84 49.34 -13 11 9 325.70 42.09 -13 13 9 35.78 13.64 -13 15 9 11.56 8.13 -13 17 9 48.86 16.54 -13 19 9 112.57 23.37 -12 2 9 31.17 13.93 -12 4 9 59.93 18.72 -12 6 9 66.17 19.16 -12 8 9 37.88 14.22 -12 10 9 37.63 13.93 -12 12 9 123.58 24.82 -12 14 9 45.85 14.80 -12 16 9 10.08 6.68 -12 18 9 1.77 2.18 -11 1 9 34.73 14.51 -11 3 9 777.03 66.47 -11 5 9 1522.24 92.59 -11 7 9 456.72 51.96 -11 9 9 404.68 48.47 -11 11 9 648.68 59.07 -11 13 9 59.91 17.85 -11 15 9 3.69 4.35 -11 17 9 52.26 16.25 -11 19 9 143.13 25.54 -10 2 9 23.21 11.61 -10 4 9 15.03 10.01 -10 6 9 47.34 16.40 -10 8 9 11.73 8.42 -10 10 9 96.41 23.08 -10 12 9 256.96 36.72 -10 14 9 50.43 16.40 -10 16 9 5.07 4.93 -10 18 9 6.49 4.93 -10 20 9 1.16 2.76 -9 1 9 0.91 1.89 -9 3 9 400.09 48.47 -9 5 9 570.48 57.76 -9 7 9 887.85 71.84 -9 9 9 834.64 68.21 -9 11 9 757.85 64.29 -9 13 9 42.82 15.67 -9 15 9 2.35 2.47 -9 17 9 147.45 26.85 -9 19 9 113.03 23.51 -9 21 9 103.52 21.77 -8 2 9 14.26 10.45 -8 4 9 284.58 40.93 -8 6 9 100.65 23.95 -8 8 9 10.35 8.13 -8 10 9 135.32 27.86 -8 12 9 85.63 21.77 -8 14 9 97.57 22.64 -8 16 9 66.09 18.43 -8 18 9 10.23 6.24 -8 20 9 3.37 4.35 -7 1 9 159.39 30.33 -7 3 9 1131.45 80.11 -7 5 9 158.67 32.36 -7 7 9 1217.07 83.89 -7 9 9 626.12 59.65 -7 11 9 515.12 53.12 -7 13 9 32.35 14.22 -7 15 9 4.98 4.93 -7 17 9 62.68 18.43 -7 19 9 123.21 24.82 -7 21 9 144.03 25.98 -6 2 9 11.99 8.85 -6 4 9 213.44 35.12 -6 6 9 173.20 32.22 -6 8 9 227.76 36.86 -6 10 9 170.26 30.62 -6 12 9 122.35 24.82 -6 14 9 7.50 7.11 -6 16 9 31.61 13.06 -6 18 9 4.54 5.22 -6 20 9 0.12 0.58 -5 1 9 159.42 30.77 -5 3 9 1294.25 86.79 -5 5 9 1152.17 82.29 -5 7 9 1210.92 84.32 -5 9 9 681.29 62.12 -5 11 9 620.62 58.49 -5 13 9 8.77 7.26 -5 15 9 0.93 1.60 -5 17 9 108.69 23.51 -5 19 9 169.49 28.74 -5 21 9 165.99 28.16 -4 2 9 291.47 40.06 -4 4 9 27.54 12.63 -4 6 9 2.59 4.35 -4 8 9 54.02 18.72 -4 10 9 202.84 33.82 -4 12 9 89.30 21.19 -4 14 9 26.13 11.47 -4 16 9 20.47 10.16 -4 18 9 0.95 2.03 -4 20 9 0.26 1.16 -4 22 9 8.60 6.53 -3 1 9 60.13 18.29 -3 3 9 460.45 51.38 -3 5 9 849.90 71.11 -3 7 9 1342.50 88.67 -3 9 9 531.92 55.29 -3 11 9 612.18 58.63 -3 13 9 98.72 22.64 -3 15 9 24.48 12.48 -3 17 9 154.16 28.88 -3 19 9 100.38 22.79 -3 21 9 105.51 22.79 -2 2 9 198.69 34.54 -2 4 9 153.86 31.06 -2 6 9 39.27 16.25 -2 8 9 134.26 26.99 -2 10 9 54.18 17.42 -2 12 9 91.36 22.50 -2 14 9 24.19 11.32 -2 16 9 2.46 3.05 -2 18 9 8.41 6.68 -2 20 9 3.92 4.35 -2 22 9 22.01 10.16 -1 1 9 660.91 61.24 -1 3 9 1136.31 81.27 -1 5 9 999.07 77.21 -1 7 9 1188.81 83.89 -1 9 9 749.64 65.89 -1 11 9 589.30 56.89 -1 13 9 132.30 25.98 -1 15 9 20.75 10.88 -1 17 9 81.30 21.19 -1 19 9 142.35 27.43 -1 21 9 176.58 29.46 0 2 9 201.03 34.98 0 4 9 352.16 45.86 0 6 9 172.48 32.65 0 8 9 2.60 3.05 0 10 9 94.42 22.93 0 12 9 149.01 28.16 0 14 9 2.38 3.77 0 16 9 2.27 4.21 0 18 9 4.14 5.22 0 20 9 35.74 13.50 0 22 9 21.40 10.45 1 1 9 131.73 28.16 1 3 9 946.22 75.90 1 5 9 1764.11 101.88 1 7 9 1154.58 82.72 1 9 9 847.22 69.08 1 11 9 567.12 56.02 1 13 9 109.03 24.38 1 15 9 0.25 1.02 1 17 9 107.24 24.38 1 19 9 173.89 30.48 1 21 9 132.18 25.83 2 2 9 358.25 44.99 2 4 9 507.49 54.28 2 6 9 384.85 47.31 2 8 9 37.23 12.92 2 10 9 91.84 22.93 2 12 9 159.04 28.74 2 14 9 14.45 7.98 2 16 9 0.25 1.45 2 18 9 14.09 9.14 2 20 9 34.16 13.50 2 22 9 10.38 7.40 3 1 9 30.28 14.08 3 3 9 1317.41 87.37 3 5 9 1121.22 80.40 3 7 9 1380.51 89.69 3 9 9 1071.80 78.37 3 11 9 308.60 42.23 3 13 9 127.83 26.70 3 15 9 0.23 1.45 3 17 9 78.47 21.19 3 19 9 91.75 21.77 3 21 9 143.38 26.41 4 2 9 150.01 29.17 4 4 9 31.72 14.22 4 6 9 25.87 13.06 4 8 9 635.76 59.94 4 10 9 350.61 43.68 4 12 9 19.26 9.29 4 14 9 2.31 3.34 4 16 9 2.89 3.77 4 18 9 1.06 2.03 4 20 9 0.54 2.03 4 22 9 18.48 9.58 5 1 9 302.90 41.51 5 3 9 540.99 56.60 5 5 9 959.31 74.74 5 7 9 2105.93 110.01 5 9 9 737.66 65.31 5 11 9 327.90 44.26 5 13 9 154.27 28.74 5 15 9 3.32 4.93 5 17 9 112.01 24.09 5 19 9 93.10 21.33 5 21 9 100.17 21.91 6 2 9 2.09 3.48 6 4 9 1.40 2.76 6 6 9 180.32 32.36 6 8 9 28.82 13.35 6 10 9 38.26 13.64 6 12 9 35.61 13.64 6 14 9 71.47 19.30 6 16 9 7.80 6.10 6 18 9 15.16 8.42 6 20 9 0.55 2.03 7 1 9 13.31 8.85 7 3 9 493.10 53.41 7 5 9 282.13 42.09 7 7 9 953.03 74.74 7 9 9 427.76 49.92 7 11 9 379.52 46.44 7 13 9 52.25 17.13 7 15 9 0.21 1.16 7 17 9 21.40 11.32 7 19 9 64.58 18.72 7 21 9 57.50 16.54 8 2 9 93.36 23.51 8 4 9 254.41 38.31 8 6 9 81.82 22.06 8 8 9 8.79 7.11 8 10 9 18.50 9.87 8 12 9 167.39 30.04 8 14 9 24.69 12.05 8 16 9 20.11 10.30 8 18 9 3.27 3.63 8 20 9 10.15 7.26 9 1 9 23.88 12.77 9 3 9 550.50 57.62 9 5 9 655.58 62.26 9 7 9 474.49 53.70 9 9 9 433.41 50.07 9 11 9 210.75 34.54 9 13 9 90.57 22.64 9 15 9 3.65 5.08 9 17 9 40.87 14.51 9 19 9 59.01 17.71 10 2 9 196.16 33.09 10 4 9 35.55 14.51 10 6 9 1.00 2.03 10 8 9 19.85 10.88 10 10 9 44.56 16.84 10 12 9 21.42 11.03 10 14 9 6.22 5.81 10 16 9 5.56 5.22 10 18 9 5.25 5.51 10 20 9 2.93 3.92 11 1 9 191.17 32.80 11 3 9 539.82 56.60 11 5 9 383.17 47.89 11 7 9 412.53 49.34 11 9 9 355.74 45.57 11 11 9 192.57 33.53 11 13 9 81.12 21.19 11 15 9 1.10 2.32 11 17 9 37.11 14.08 11 19 9 91.05 21.62 12 2 9 168.52 29.90 12 4 9 80.82 21.62 12 6 9 22.44 12.34 12 8 9 9.81 8.42 12 10 9 4.30 5.37 12 12 9 0.72 2.03 12 14 9 0.07 0.29 12 16 9 6.12 5.81 12 18 9 4.35 5.08 13 1 9 37.36 14.80 13 3 9 184.71 33.23 13 5 9 526.01 54.57 13 7 9 514.69 54.13 13 9 9 346.63 44.70 13 11 9 111.18 25.40 13 13 9 30.48 12.34 13 15 9 7.83 6.82 13 17 9 24.06 11.90 13 19 9 53.84 16.25 14 2 9 0.74 2.47 14 4 9 103.46 24.38 14 6 9 88.83 22.79 14 8 9 32.65 14.22 14 10 9 31.29 13.21 14 12 9 0.12 0.87 14 14 9 14.42 7.84 14 16 9 0.70 1.74 14 18 9 9.88 6.68 15 1 9 0.79 2.61 15 3 9 33.98 15.38 15 5 9 705.72 62.12 15 7 9 375.51 46.15 15 9 9 355.90 43.83 15 11 9 118.47 25.54 15 13 9 55.41 16.54 15 15 9 13.45 8.71 15 17 9 25.14 11.76 16 2 9 1.58 3.05 16 4 9 82.38 20.75 16 6 9 77.75 20.75 16 8 9 11.74 8.71 16 10 9 25.61 11.90 16 12 9 0.16 0.87 16 14 9 1.22 2.32 16 16 9 5.81 5.37 17 1 9 50.59 16.54 17 3 9 183.27 32.22 17 5 9 190.91 32.80 17 7 9 151.50 29.17 17 9 9 182.69 31.64 17 11 9 143.05 27.57 17 13 9 60.27 16.98 17 15 9 0.15 1.16 18 2 9 44.64 15.38 18 4 9 135.81 26.70 18 6 9 42.50 15.38 18 8 9 9.61 7.69 18 10 9 16.80 9.43 18 12 9 18.53 9.00 18 14 9 0.76 1.89 19 1 9 74.11 19.16 19 3 9 95.51 23.08 19 5 9 148.78 29.61 19 7 9 210.33 34.11 19 9 9 166.01 29.75 19 11 9 68.07 19.16 19 13 9 40.41 13.93 20 2 9 0.71 2.47 20 4 9 25.87 11.90 20 6 9 29.48 12.48 20 8 9 1.80 3.19 20 10 9 19.61 9.58 20 12 9 5.92 5.22 21 1 9 6.99 6.53 21 3 9 48.62 16.84 21 5 9 86.93 22.35 21 7 9 141.93 27.86 21 9 9 126.39 26.12 21 11 9 45.30 15.96 22 2 9 9.31 7.40 22 4 9 8.91 6.97 22 6 9 0.25 1.16 22 8 9 2.99 3.77 22 10 9 6.74 5.66 23 1 9 1.35 3.19 23 3 9 35.34 14.66 23 5 9 66.44 19.16 23 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0 16 11 30.93 12.63 0 18 11 102.96 23.22 0 20 11 115.70 24.67 1 1 11 3.02 4.93 1 3 11 6.94 5.37 1 5 11 3.77 3.77 1 7 11 5.41 4.79 1 9 11 0.47 1.60 1 11 11 0.08 0.87 1 13 11 0.08 0.44 1 15 11 10.61 7.40 1 17 11 16.15 8.71 1 19 11 1.46 2.18 1 21 11 1.73 2.61 2 2 11 76.22 21.77 2 4 11 335.50 45.57 2 6 11 563.43 58.20 2 8 11 1510.37 92.45 2 10 11 761.19 66.03 2 12 11 63.42 19.45 2 14 11 13.56 7.84 2 16 11 9.18 7.40 2 18 11 102.20 22.64 2 20 11 79.39 20.32 3 1 11 118.20 24.96 3 3 11 3.99 4.64 3 5 11 14.34 8.71 3 7 11 50.53 16.25 3 9 11 2.09 3.19 3 11 11 65.03 17.71 3 13 11 14.17 8.42 3 15 11 43.62 14.22 3 17 11 6.47 4.93 3 19 11 9.90 6.10 3 21 11 4.37 4.64 4 2 11 274.10 39.91 4 4 11 658.80 61.83 4 6 11 703.52 65.02 4 8 11 684.16 64.58 4 10 11 679.34 62.55 4 12 11 126.47 26.70 4 14 11 5.02 4.64 4 16 11 5.34 6.53 4 18 11 33.10 13.21 4 20 11 89.29 21.04 5 1 11 31.22 12.92 5 3 11 14.79 9.29 5 5 11 174.62 30.77 5 7 11 29.75 11.47 5 9 11 21.90 11.03 5 11 11 33.61 13.50 5 13 11 0.93 2.32 5 15 11 19.12 9.87 5 17 11 0.96 2.61 5 19 11 9.74 6.97 6 2 11 78.57 21.33 6 4 11 521.46 56.02 6 6 11 967.29 75.32 6 8 11 446.71 51.52 6 10 11 897.13 70.53 6 12 11 317.57 41.51 6 14 11 1.18 2.03 6 16 11 44.78 15.09 6 18 11 38.21 14.22 6 20 11 60.39 17.71 7 1 11 14.00 9.14 7 3 11 24.04 12.05 7 5 11 36.01 14.66 7 7 11 27.61 12.92 7 9 11 62.06 18.87 7 11 11 0.22 1.02 7 13 11 6.83 5.37 7 15 11 17.85 9.72 7 17 11 11.31 8.13 7 19 11 5.49 5.22 8 2 11 280.84 40.06 8 4 11 521.62 55.15 8 6 11 445.76 51.38 8 8 11 850.89 69.81 8 10 11 682.11 62.12 8 12 11 176.65 30.62 8 14 11 6.67 5.81 8 16 11 25.36 10.74 8 18 11 51.25 15.96 9 1 11 95.86 22.20 9 3 11 1.64 3.34 9 5 11 60.54 18.87 9 7 11 115.59 25.25 9 9 11 33.30 13.79 9 11 11 0.97 2.61 9 13 11 5.64 5.08 9 15 11 8.59 6.53 9 17 11 16.97 8.71 9 19 11 14.16 7.98 10 2 11 289.10 40.93 10 4 11 181.56 33.23 10 6 11 429.90 50.36 10 8 11 369.53 46.88 10 10 11 254.37 37.59 10 12 11 113.21 24.67 10 14 11 56.65 16.54 10 16 11 7.76 6.82 10 18 11 48.90 15.96 11 1 11 8.99 7.26 11 3 11 11.73 7.11 11 5 11 0.38 1.74 11 7 11 6.23 4.93 11 9 11 32.51 13.50 11 11 11 18.53 9.43 11 13 11 17.30 9.00 11 15 11 0.05 0.29 11 17 11 0.85 1.89 12 2 11 93.05 23.51 12 4 11 175.09 33.09 12 6 11 303.24 42.67 12 8 11 417.00 49.05 12 10 11 330.27 43.25 12 12 11 110.54 24.09 12 14 11 0.16 0.87 12 16 11 12.62 8.71 12 18 11 45.82 15.38 13 1 11 30.66 12.48 13 3 11 0.49 1.31 13 5 11 31.68 13.06 13 7 11 20.73 9.29 13 9 11 2.67 3.92 13 11 11 8.85 6.24 13 13 11 0.15 1.16 13 15 11 0.35 0.87 13 17 11 1.25 2.76 14 2 11 61.77 18.43 14 4 11 199.73 34.40 14 6 11 153.33 30.62 14 8 11 258.99 38.60 14 10 11 261.37 38.60 14 12 11 61.19 17.71 14 14 11 4.42 3.92 14 16 11 11.78 7.98 15 1 11 4.13 4.79 15 3 11 1.24 2.90 15 5 11 3.12 3.92 15 7 11 1.18 2.76 15 9 11 1.33 2.18 15 11 11 3.66 4.64 15 13 11 2.32 3.34 15 15 11 0.13 0.87 16 2 11 63.15 18.58 16 4 11 119.44 26.27 16 6 11 138.10 28.59 16 8 11 196.38 33.67 16 10 11 203.51 32.80 16 12 11 46.86 15.53 16 14 11 2.04 3.48 17 1 11 0.22 0.44 17 3 11 0.29 1.16 17 5 11 1.51 2.32 17 7 11 1.90 2.47 17 9 11 5.43 4.93 17 11 11 1.05 2.47 17 13 11 0.18 0.87 18 2 11 17.24 10.16 18 4 11 103.53 23.95 18 6 11 183.22 32.07 18 8 11 183.19 32.22 18 10 11 120.53 25.83 18 12 11 36.70 13.64 19 1 11 0.10 0.73 19 3 11 3.46 3.48 19 5 11 32.60 12.05 19 7 11 0.22 1.16 19 9 11 4.42 4.64 19 11 11 1.43 2.76 20 2 11 50.59 16.54 20 4 11 69.47 20.03 20 6 11 90.81 22.64 20 8 11 98.19 23.37 20 10 11 85.65 21.48 21 1 11 1.24 2.61 21 3 11 1.76 2.61 21 5 11 8.02 6.53 21 7 11 0.99 2.61 21 9 11 1.38 3.05 22 2 11 42.50 15.24 22 4 11 84.84 21.77 22 6 11 69.03 19.74 23 1 11 0.04 0.44 23 3 11 0.22 1.45 -22 0 12 149.33 27.72 -22 2 12 128.04 25.40 -22 4 12 51.95 15.96 -22 6 12 4.55 4.64 -21 1 12 38.64 14.51 -21 3 12 60.38 17.56 -21 5 12 35.59 13.79 -21 7 12 5.95 5.51 -20 0 12 321.74 40.64 -20 2 12 149.70 28.30 -20 4 12 57.20 16.84 -20 6 12 5.82 5.08 -20 8 12 15.75 9.00 -20 10 12 58.95 17.42 -19 1 12 28.75 12.77 -19 3 12 45.27 15.24 -19 5 12 76.95 19.30 -19 7 12 8.86 6.53 -19 9 12 5.32 4.93 -19 11 12 2.74 3.77 -18 0 12 342.60 43.25 -18 2 12 230.50 35.70 -18 4 12 69.36 19.45 -18 6 12 10.62 7.40 -18 8 12 17.74 10.16 -18 10 12 88.01 21.77 -18 12 12 133.86 26.70 -17 1 12 45.37 15.96 -17 3 12 76.56 19.74 -17 5 12 124.22 24.96 -17 7 12 13.20 7.84 -17 9 12 0.31 1.60 -17 11 12 3.33 4.64 -17 13 12 22.17 10.74 -16 0 12 826.41 67.34 -16 2 12 415.36 49.05 -16 4 12 99.89 24.67 -16 6 12 26.49 11.76 -16 8 12 14.99 9.58 -16 10 12 145.38 28.01 -16 12 12 196.03 32.07 -16 14 12 265.59 36.28 -15 1 12 58.09 17.13 -15 3 12 46.66 15.96 -15 5 12 56.43 17.71 -15 7 12 42.77 14.51 -15 9 12 7.94 5.51 -15 11 12 11.39 8.56 -15 13 12 11.58 8.71 -15 15 12 27.88 12.19 -14 0 12 852.16 69.37 -14 2 12 438.93 50.80 -14 4 12 214.27 35.12 -14 6 12 149.47 28.45 -14 8 12 36.72 13.64 -14 10 12 193.96 32.07 -14 12 12 213.63 33.67 -14 14 12 256.49 36.28 -14 16 12 165.24 28.59 -13 1 12 114.96 25.83 -13 3 12 31.31 13.50 -13 5 12 71.29 19.45 -13 7 12 13.23 8.42 -13 9 12 7.15 5.51 -13 11 12 0.42 1.89 -13 13 12 7.09 6.97 -13 15 12 45.85 15.96 -12 0 12 739.45 65.31 -12 2 12 708.83 62.99 -12 4 12 175.53 32.36 -12 6 12 33.09 14.08 -12 8 12 19.49 9.72 -12 10 12 65.50 18.87 -12 12 12 125.63 26.41 -12 14 12 236.53 35.27 -12 16 12 145.96 26.41 -11 1 12 183.55 32.94 -11 3 12 135.01 28.16 -11 5 12 122.97 26.41 -11 7 12 15.57 9.00 -11 9 12 5.90 5.51 -11 11 12 3.81 4.64 -11 13 12 74.14 20.03 -11 15 12 109.04 23.80 -11 17 12 60.58 17.13 -10 0 12 1081.59 78.08 -10 2 12 603.99 58.78 -10 4 12 220.72 35.70 -10 6 12 25.36 12.19 -10 8 12 4.76 5.08 -10 10 12 84.87 21.91 -10 12 12 216.67 33.96 -10 14 12 391.28 43.97 -10 16 12 153.13 27.43 -10 18 12 38.93 14.08 -9 1 12 232.65 37.30 -9 3 12 155.09 30.62 -9 5 12 84.19 22.50 -9 7 12 15.42 9.43 -9 9 12 0.06 0.58 -9 11 12 32.87 13.64 -9 13 12 53.89 17.56 -9 15 12 72.10 19.45 -9 17 12 55.01 16.69 -8 0 12 1036.68 76.34 -8 2 12 317.37 43.25 -8 4 12 137.29 28.59 -8 6 12 103.57 23.66 -8 8 12 25.95 12.34 -8 10 12 178.07 32.22 -8 12 12 177.29 31.20 -8 14 12 409.34 46.15 -8 16 12 139.37 26.99 -8 18 12 36.41 13.64 -7 1 12 140.78 29.75 -7 3 12 334.61 43.97 -7 5 12 237.74 36.43 -7 7 12 12.97 8.85 -7 9 12 2.26 3.63 -7 11 12 17.46 9.72 -7 13 12 115.48 24.09 -7 15 12 40.01 14.66 -7 17 12 39.49 13.93 -7 19 12 49.65 15.24 -6 0 12 1321.80 87.08 -6 2 12 398.72 48.47 -6 4 12 197.26 33.96 -6 6 12 11.38 8.42 -6 8 12 0.68 1.60 -6 10 12 428.92 49.05 -6 12 12 207.67 34.54 -6 14 12 343.63 42.81 -6 16 12 205.02 32.22 -6 18 12 89.14 21.04 -5 1 12 104.06 24.67 -5 3 12 161.20 30.62 -5 5 12 107.46 25.25 -5 7 12 50.74 17.13 -5 9 12 11.63 7.26 -5 11 12 5.39 6.10 -5 13 12 25.85 11.90 -5 15 12 43.46 15.09 -5 17 12 31.68 12.77 -5 19 12 41.22 14.22 -4 0 12 814.78 69.66 -4 2 12 319.50 44.12 -4 4 12 420.70 48.47 -4 6 12 29.47 13.06 -4 8 12 3.82 5.51 -4 10 12 258.38 37.88 -4 12 12 158.16 30.48 -4 14 12 481.31 50.80 -4 16 12 255.41 36.57 -4 18 12 77.67 20.03 -4 20 12 10.11 7.11 -3 1 12 225.72 35.85 -3 3 12 146.50 29.46 -3 5 12 46.54 16.54 -3 7 12 21.29 10.74 -3 9 12 0.67 0.73 -3 11 12 1.66 3.77 -3 13 12 1.28 2.18 -3 15 12 91.81 21.77 -3 17 12 58.74 17.56 -3 19 12 19.35 9.58 -2 0 12 2754.68 125.54 -2 2 12 535.50 56.75 -2 4 12 136.06 29.75 -2 6 12 97.66 23.66 -2 8 12 4.79 5.95 -2 10 12 153.51 30.33 -2 12 12 198.29 33.96 -2 14 12 506.77 52.10 -2 16 12 162.81 29.32 -2 18 12 133.49 25.98 -2 20 12 27.27 11.32 -1 1 12 202.00 33.96 -1 3 12 133.73 28.16 -1 5 12 98.27 24.09 -1 7 12 68.38 18.87 -1 9 12 2.66 4.79 -1 11 12 66.68 19.59 -1 13 12 138.25 27.86 -1 15 12 51.33 17.56 -1 17 12 28.41 12.19 -1 19 12 16.20 9.00 0 0 12 2404.55 118.72 0 2 12 1254.07 86.50 0 4 12 674.79 63.86 0 6 12 62.70 20.03 0 8 12 4.48 5.95 0 10 12 311.70 42.67 0 12 12 456.01 50.80 0 14 12 500.23 51.38 26 0 0 109.44 9.00 24 0 0 123.79 10.01 22 0 0 66.01 11.17 20 0 0 187.75 18.43 18 0 0 491.58 29.17 16 0 0 802.03 38.60 14 0 0 1431.67 35.12 12 0 0 1217.33 21.62 10 0 0 3635.37 99.70 -4 0 0 222.97 4.35 -6 0 0 3127.47 123.07 -6 0 0 3111.84 120.60 -8 0 0 2153.64 30.91 -10 0 0 3651.63 88.38 -12 0 0 1219.13 15.09 -14 0 0 1437.70 25.54 27 -1 0 -0.47 6.68 27 1 0 -0.35 5.51 25 1 0 0.47 4.93 25 -1 0 -0.78 7.98 23 1 0 0.36 3.92 23 -1 0 0.44 4.93 21 -1 0 14.09 3.92 21 1 0 13.74 3.48 19 -1 0 26.73 3.77 19 1 0 26.75 3.77 17 -1 0 1.29 3.63 17 1 0 0.98 4.93 15 -1 0 2.04 3.63 15 1 0 2.33 3.34 13 1 0 61.33 2.76 13 -1 0 60.88 3.19 11 1 0 11.63 2.32 9 1 0 33.33 2.32 5 1 0 614.85 1.16 -5 -1 0 614.56 1.16 -7 -1 0 28.14 1.45 -7 -1 0 28.18 1.60 -7 -1 0 27.91 0.73 -9 -1 0 33.74 1.74 -9 -1 0 33.62 1.89 -9 -1 0 33.55 1.02 -11 1 0 11.57 1.60 -11 -1 0 11.62 1.16 -11 -1 0 11.44 2.18 -13 1 0 61.18 1.74 -13 -1 0 61.02 2.18 -15 1 0 2.17 2.03 -17 1 0 1.64 2.32 28 2 0 48.54 6.10 26 -2 0 76.84 9.14 26 2 0 78.51 8.85 24 2 0 100.69 6.97 24 -2 0 101.78 9.00 22 2 0 117.45 6.68 22 -2 0 117.74 6.97 20 2 0 176.95 17.42 20 -2 0 171.82 15.53 18 -2 0 279.79 21.62 18 2 0 272.45 19.88 16 -2 0 661.09 33.38 16 2 0 660.02 32.65 14 2 0 870.96 40.64 14 -2 0 877.19 42.09 12 2 0 607.96 21.77 12 -2 0 609.69 22.79 10 2 0 1165.76 35.56 8 2 0 949.98 50.65 6 2 0 236.89 19.01 4 2 0 386.86 6.82 -4 -2 0 387.41 8.13 -6 -2 0 239.91 22.64 -8 -2 0 954.59 51.23 -10 -2 0 1176.21 27.86 -10 -2 0 1184.31 37.15 -12 -2 0 610.65 14.95 -14 -2 0 863.38 27.86 -14 2 0 868.29 27.72 -16 2 0 654.24 20.17 -18 2 0 279.48 12.19 27 3 0 1.23 6.53 27 -3 0 1.23 6.53 25 3 0 1.26 3.77 25 -3 0 1.84 5.81 23 3 0 2.42 4.35 23 -3 0 1.85 4.35 21 -3 0 -0.04 4.35 21 3 0 0.12 4.21 19 3 0 15.54 3.77 19 -3 0 15.14 4.50 17 -3 0 1.38 3.77 17 3 0 0.66 4.35 15 3 0 29.64 3.92 15 -3 0 28.90 4.21 13 3 0 4.29 2.90 13 -3 0 3.75 4.35 11 3 0 256.96 2.76 11 -3 0 256.78 0.58 9 3 0 31.53 1.45 9 3 0 31.66 2.76 7 3 0 75.51 1.74 7 3 0 75.50 1.31 5 -3 0 1.64 1.16 5 3 0 1.64 1.45 3 -3 0 74.29 1.31 -1 -3 0 583.11 0.73 -3 -3 0 74.50 0.87 -5 -3 0 1.48 1.31 -7 -3 0 75.67 1.74 -9 -3 0 32.02 2.47 -13 -3 0 4.14 1.45 -15 -3 0 29.16 1.45 -15 3 0 29.13 1.74 -17 -3 0 1.03 1.45 -17 3 0 0.98 1.60 -19 3 0 15.40 1.89 28 4 0 21.30 5.51 26 -4 0 22.46 6.53 26 4 0 20.98 4.64 24 -4 0 32.24 7.26 24 4 0 31.41 5.51 22 -4 0 18.46 4.06 22 -4 0 18.94 3.63 22 4 0 18.66 4.06 20 4 0 65.79 8.71 20 -4 0 66.92 9.87 18 4 0 44.07 10.45 18 -4 0 46.70 12.05 16 -4 0 232.60 18.43 16 4 0 237.10 18.43 14 -4 0 380.86 25.25 14 4 0 376.54 22.93 12 4 0 270.14 16.84 10 4 0 99.11 5.22 10 4 0 99.21 6.39 8 4 0 73.57 3.63 8 -4 0 73.99 3.19 8 4 0 73.93 2.90 6 4 0 62.60 13.21 6 4 0 64.17 15.38 6 -4 0 62.67 13.21 4 -4 0 1594.58 44.26 2 -4 0 1218.29 52.83 0 -4 0 75.24 1.60 -2 -4 0 1228.53 54.57 -4 -4 0 1591.97 45.86 -6 -4 0 64.72 15.38 -8 -4 0 73.80 3.48 -10 -4 0 100.13 6.68 -14 -4 0 380.29 17.13 -16 -4 0 232.29 11.90 -18 4 0 45.10 5.51 27 5 0 4.66 4.35 25 -5 0 3.72 6.10 25 5 0 3.21 3.77 23 5 0 6.65 5.37 23 -5 0 7.13 4.93 21 -5 0 0.27 2.32 21 -5 0 0.10 3.77 21 5 0 -0.15 4.35 19 -5 0 13.77 2.61 19 -5 0 14.36 5.08 19 5 0 13.84 3.19 17 -5 0 18.79 2.47 17 -5 0 18.80 4.06 17 5 0 18.67 3.63 15 5 0 6.09 3.19 15 -5 0 6.16 3.48 15 -5 0 6.41 2.47 13 -5 0 25.61 1.89 13 5 0 25.98 3.19 11 5 0 40.32 2.61 11 5 0 40.54 1.89 11 -5 0 40.26 2.32 9 -5 0 33.11 1.74 9 5 0 32.91 1.60 7 5 0 1.64 1.89 7 -5 0 1.54 1.89 7 5 0 1.50 2.03 5 -5 0 63.04 1.45 3 -5 0 61.90 1.60 1 -5 0 180.06 1.45 -1 -5 0 180.06 1.31 -5 5 0 62.93 1.45 -5 -5 0 62.99 1.31 -7 -5 0 1.38 1.74 -9 -5 0 32.90 2.18 -15 -5 0 6.07 1.60 -17 -5 0 19.05 1.60 26 -6 0 14.05 4.50 26 6 0 14.29 5.22 24 6 0 10.15 5.66 24 -6 0 10.31 5.08 22 -6 0 14.90 4.79 22 6 0 14.69 3.48 22 -6 0 14.94 2.47 20 -6 0 10.81 2.18 20 -6 0 10.23 4.93 20 6 0 10.86 3.92 18 -6 0 55.95 3.63 18 -6 0 56.79 7.11 18 6 0 56.17 5.37 16 -6 0 29.80 6.68 16 6 0 28.67 7.98 16 -6 0 28.51 9.00 14 6 0 57.30 2.90 14 -6 0 58.32 3.48 12 -6 0 259.84 7.98 12 6 0 259.48 9.72 10 6 0 1.76 3.34 10 -6 0 2.02 2.90 10 6 0 2.15 3.05 8 6 0 22.61 5.51 8 -6 0 21.88 5.08 6 -6 0 18.98 2.61 4 -6 0 105.53 8.42 2 -6 0 257.74 4.79 0 -6 0 21.14 7.55 -2 -6 0 257.66 4.79 -6 -6 0 18.98 3.05 -8 -6 0 21.91 6.10 -16 -6 0 28.44 5.66 27 7 0 2.06 6.10 25 7 0 6.02 4.50 25 -7 0 5.73 4.93 23 -7 0 2.54 5.37 23 7 0 2.70 4.79 21 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139.55 8.27 8 -14 -4 56.53 6.53 8 -14 4 79.89 6.10 6 -14 4 88.96 10.88 6 -14 -4 137.30 10.59 4 -14 -4 260.02 12.48 4 -14 4 225.27 12.92 2 -14 4 205.75 11.76 0 -14 4 233.50 11.17 -2 -14 4 283.47 11.03 -4 -14 4 263.08 12.63 -6 -14 4 136.37 9.72 23 -15 4 25.36 3.48 21 -15 4 26.00 3.63 19 -15 -4 50.49 5.22 19 -15 4 74.80 5.08 17 -15 -4 65.56 6.39 17 -15 4 58.19 6.24 15 -15 -4 100.54 6.97 15 -15 4 47.17 7.26 13 -15 -4 140.78 6.82 13 -15 4 106.10 7.40 11 -15 -4 126.16 8.85 11 -15 4 250.29 8.13 9 -15 4 154.40 9.87 9 -15 -4 229.17 11.32 7 -15 -4 324.38 11.61 7 -15 4 162.72 12.19 5 -15 4 331.44 10.59 5 -15 -4 177.83 10.16 3 -15 4 184.09 11.03 1 -15 4 239.46 12.48 -1 -15 4 182.63 12.63 -3 -15 4 145.17 11.32 -5 -15 4 177.51 9.58 -7 -15 4 326.72 11.90 22 -16 4 17.54 3.34 20 -16 4 29.13 5.22 18 -16 4 8.70 4.79 16 -16 -4 53.22 5.08 16 -16 4 23.15 5.51 14 -16 -4 79.37 4.93 14 -16 4 54.97 5.51 12 -16 -4 123.70 5.08 12 -16 4 73.25 4.79 10 -16 -4 192.57 7.40 10 -16 4 53.92 7.84 8 -16 -4 130.71 5.37 8 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6 18 1.09 0.00 2 6 18 1.10 0.00 4 6 18 -1.01 0.00 6 6 18 -1.94 0.00 8 6 18 0.45 0.00 -7 7 18 -0.01 0.00 -5 7 18 -0.23 0.00 -3 7 18 -0.79 0.00 -1 7 18 0.28 0.00 1 7 18 1.00 0.00 3 7 18 -0.16 0.00 5 7 18 -0.30 0.00 -6 8 18 -0.22 0.00 -4 8 18 0.42 0.00 -2 8 18 -0.55 0.00 0 8 18 -1.93 0.00 2 8 18 -1.65 0.00 4 8 18 -0.46 0.00 6 8 18 -0.25 0.00 -5 9 18 1.00 0.00 -3 9 18 1.60 0.00 -1 9 18 0.07 0.00 1 9 18 -0.88 0.00 3 9 18 0.83 0.00 -7 1 19 0.35 0.00 -5 1 19 0.42 0.00 -3 1 19 0.68 0.00 -1 1 19 0.55 0.00 1 1 19 0.23 0.00 3 1 19 -0.42 0.00 5 1 19 -0.90 0.00 7 1 19 -1.02 0.00 -6 2 19 0.27 0.00 -4 2 19 -0.22 0.00 -2 2 19 -0.73 0.00 0 2 19 -0.94 0.00 2 2 19 -1.50 0.00 4 2 19 -2.10 0.00 6 2 19 -0.73 0.00 -7 3 19 0.36 0.00 -5 3 19 0.37 0.00 -3 3 19 0.20 0.00 -1 3 19 -0.37 0.00 1 3 19 -0.47 0.00 3 3 19 -0.23 0.00 5 3 19 -0.65 0.00 -6 4 19 -1.76 0.00 -4 4 19 -1.24 0.00 -2 4 19 -0.36 0.00 0 4 19 -0.22 0.00 2 4 19 0.09 0.00 4 4 19 1.80 0.00 -5 5 19 -1.25 0.00 -3 5 19 -0.62 0.00 -1 5 19 0.76 0.00 1 5 19 1.05 0.00 3 5 19 1.27 0.00 -4 6 19 0.05 0.00 -2 6 19 0.03 0.00 0 6 19 -0.50 0.00 2 6 19 0.22 0.00 24 10 0 -0.21 0.00 10 22 0 0.20 0.00 7 23 0 -0.11 0.00 -3 1 1 23.95 0.00 2 2 1 0.64 0.00 26 4 1 -1.61 0.00 -24 10 1 -0.17 0.00 24 10 1 0.03 0.00 -10 22 1 -0.37 0.00 10 22 1 0.27 0.00 -7 23 1 0.61 0.00 -1 23 1 -0.06 0.00 7 23 1 -0.20 0.00 -12 0 2 -5.86 0.00 -10 0 2 -3.61 0.00 -2 0 2 -8.38 0.00 2 0 2 24.27 0.00 4 0 2 46.45 0.00 -26 4 2 0.18 0.00 26 4 2 0.70 0.00 -24 10 2 -1.13 0.00 -22 10 2 0.77 0.00 14 20 2 -1.79 0.00 -10 22 2 -0.82 0.00 10 22 2 0.56 0.00 -7 23 2 0.54 0.00 -3 23 2 -0.51 0.00 -11 1 3 2.41 0.00 1 1 3 14.10 0.00 3 1 3 13.70 0.00 26 2 3 -1.05 0.00 -26 4 3 0.81 0.00 -25 7 3 0.29 0.00 25 7 3 0.02 0.00 -22 10 3 2.44 0.00 -23 11 3 0.17 0.00 23 11 3 -0.77 0.00 -19 15 3 1.31 0.00 -14 20 3 0.88 0.00 14 20 3 1.28 0.00 -5 21 3 1.47 0.00 -6 22 3 -0.22 0.00 -5 23 3 0.53 0.00 -26 0 4 1.02 0.00 -12 0 4 -10.02 0.00 -10 0 4 -4.06 0.00 2 0 4 -12.98 0.00 4 0 4 -2.54 0.00 3 1 4 10.68 0.00 5 1 4 5.35 0.00 -26 2 4 1.82 0.00 13 7 4 0.16 0.00 -21 9 4 0.30 0.00 -23 11 4 0.58 0.00 -18 16 4 2.69 0.00 15 19 4 0.37 0.00 -7 21 4 -1.55 0.00 -8 22 4 -0.08 0.00 -6 22 4 -0.49 0.00 -5 23 4 -0.07 0.00 5 23 4 0.47 0.00 -13 1 5 -1.21 0.00 3 1 5 -2.50 0.00 5 1 5 -1.13 0.00 2 2 5 -1.84 0.00 4 2 5 -0.75 0.00 25 5 5 -1.77 0.00 24 8 5 0.99 0.00 -22 12 5 -0.17 0.00 21 13 5 1.13 0.00 -17 17 5 1.71 0.00 -16 18 5 -0.47 0.00 -8 18 5 0.13 0.00 16 18 5 0.37 0.00 -9 19 5 -1.42 0.00 -10 20 5 -0.62 0.00 -8 20 5 0.77 0.00 -11 21 5 -0.22 0.00 -9 21 5 0.31 0.00 -7 21 5 0.19 0.00 -8 22 5 -0.84 0.00 8 22 5 -0.39 0.00 -3 23 5 -0.28 0.00 -1 23 5 -0.45 0.00 1 23 5 -0.20 0.00 3 23 5 0.04 0.00 -12 0 6 -2.88 0.00 -10 0 6 -0.32 0.00 -8 0 6 -1.74 0.00 2 0 6 -1.18 0.00 4 0 6 -8.02 0.00 6 0 6 -1.91 0.00 -9 1 6 7.49 0.00 3 1 6 5.24 0.00 5 1 6 7.16 0.00 25 1 6 0.18 0.00 2 2 6 -9.61 0.00 4 2 6 -15.70 0.00 1 3 6 -3.78 0.00 3 3 6 1.67 0.00 5 3 6 4.79 0.00 25 3 6 -1.25 0.00 8 6 6 -5.60 0.00 10 6 6 1.22 0.00 11 7 6 -1.35 0.00 13 7 6 1.64 0.00 14 8 6 -0.81 0.00 16 8 6 0.65 0.00 18 8 6 0.64 0.00 23 9 6 -0.27 0.00 -10 10 6 -0.15 0.00 -10 12 6 0.98 0.00 -21 13 6 -0.04 0.00 -20 14 6 0.25 0.00 -10 14 6 1.19 0.00 -11 15 6 0.35 0.00 19 15 6 -0.81 0.00 -18 16 6 -0.91 0.00 -12 16 6 0.20 0.00 -10 16 6 -0.22 0.00 -17 17 6 1.10 0.00 -13 17 6 2.07 0.00 -11 17 6 1.50 0.00 -9 17 6 0.50 0.00 -14 18 6 -1.11 0.00 -12 18 6 -0.04 0.00 -10 18 6 1.35 0.00 -13 19 6 0.52 0.00 -11 19 6 0.62 0.00 -9 19 6 0.04 0.00 -12 20 6 0.12 0.00 -10 20 6 -0.77 0.00 -8 20 6 -1.10 0.00 12 20 6 0.22 0.00 -9 21 6 -0.74 0.00 6 22 6 -0.51 0.00 -25 1 7 -0.13 0.00 3 1 7 -2.77 0.00 5 1 7 -0.73 0.00 7 1 7 5.41 0.00 4 2 7 2.86 0.00 1 3 7 -4.55 0.00 3 3 7 -10.22 0.00 5 3 7 -7.57 0.00 2 4 7 6.02 0.00 4 4 7 0.89 0.00 6 4 7 -5.24 0.00 9 5 7 -2.00 0.00 -24 6 7 0.20 0.00 8 6 7 1.90 0.00 10 6 7 1.89 0.00 7 7 7 0.91 0.00 9 7 7 -0.64 0.00 11 7 7 3.34 0.00 13 7 7 3.31 0.00 15 7 7 0.60 0.00 10 8 7 1.81 0.00 12 8 7 4.27 0.00 14 8 7 3.27 0.00 16 8 7 2.24 0.00 18 8 7 1.42 0.00 20 8 7 0.03 0.00 -23 9 7 0.09 0.00 22 10 7 -0.76 0.00 -11 13 7 -3.22 0.00 -12 14 7 -2.34 0.00 -13 15 7 1.22 0.00 -11 15 7 2.01 0.00 -12 16 7 -0.60 0.00 -10 16 7 0.43 0.00 -13 17 7 2.01 0.00 -11 17 7 -0.24 0.00 -14 18 7 0.04 0.00 -12 18 7 0.42 0.00 -10 18 7 0.93 0.00 -13 19 7 0.07 0.00 -11 19 7 1.33 0.00 -9 19 7 1.82 0.00 13 19 7 0.43 0.00 -10 20 7 0.50 0.00 -4 22 7 -0.30 0.00 4 22 7 -0.05 0.00 2 0 8 7.40 0.00 4 0 8 18.27 0.00 6 0 8 11.51 0.00 24 0 8 -1.54 0.00 5 1 8 -4.40 0.00 7 1 8 -1.95 0.00 6 2 8 0.38 0.00 24 2 8 -0.63 0.00 1 3 8 -11.22 0.00 3 3 8 -8.41 0.00 5 3 8 0.76 0.00 -24 4 8 -0.99 0.00 2 4 8 -9.19 0.00 4 4 8 -4.38 0.00 6 4 8 1.43 0.00 1 5 8 2.65 0.00 3 5 8 6.07 0.00 10 6 8 3.52 0.00 12 6 8 4.25 0.00 9 7 8 -2.68 0.00 11 7 8 -2.73 0.00 13 7 8 0.94 0.00 15 7 8 3.18 0.00 17 7 8 1.63 0.00 8 8 8 -8.76 0.00 10 8 8 -4.18 0.00 12 8 8 3.28 0.00 14 8 8 1.46 0.00 16 8 8 -1.27 0.00 18 8 8 1.36 0.00 20 8 8 2.93 0.00 20 12 8 -0.56 0.00 -11 15 8 -0.94 0.00 -11 17 8 0.03 0.00 15 17 8 -0.85 0.00 -14 18 8 0.72 0.00 -12 18 8 -0.56 0.00 -10 18 8 -1.69 0.00 -11 19 8 0.89 0.00 -10 20 8 -0.40 0.00 -7 21 8 0.11 0.00 -19 13 9 -1.21 0.00 -18 14 9 1.49 0.00 -17 15 9 -0.09 0.00 -11 19 9 0.58 0.00 -8 20 9 0.13 0.00 8 20 9 1.18 0.00 3 21 9 -1.71 0.00 -23 3 10 1.61 0.00 -21 9 10 -1.39 0.00 -9 19 10 -0.68 0.00 9 19 10 -1.25 0.00 -6 20 10 0.75 0.00 -22 4 11 1.27 0.00 21 5 11 0.55 0.00 -21 7 11 0.18 0.00 20 8 11 2.79 0.00 -18 12 11 -0.47 0.00 -17 13 11 -1.86 0.00 -16 14 11 1.01 0.00 11 17 11 0.06 0.00 -7 19 11 -0.83 0.00 0 20 11 -0.13 0.00 13 5 12 0.55 0.00 12 6 12 -5.27 0.00 14 6 12 -3.63 0.00 16 6 12 -0.50 0.00 11 7 12 -2.58 0.00 13 7 12 -0.56 0.00 15 7 12 -0.45 0.00 17 7 12 -3.07 0.00 10 8 12 -5.01 0.00 12 8 12 -0.25 0.00 14 8 12 1.75 0.00 16 8 12 1.25 0.00 18 8 12 0.53 0.00 -19 9 12 -1.62 0.00 11 9 12 0.50 0.00 13 9 12 -1.49 0.00 15 9 12 -1.58 0.00 17 9 12 -0.20 0.00 17 11 12 0.00 0.00 16 12 12 0.25 0.00 15 13 12 -1.03 0.00 14 14 12 -0.02 0.00 -12 16 12 4.53 0.00 9 17 12 0.34 0.00 -3 19 12 0.08 0.00 -1 19 12 0.53 0.00 1 19 12 0.64 0.00 -20 4 13 0.42 0.00 13 5 13 0.91 0.00 19 5 13 0.24 0.00 10 6 13 2.55 0.00 12 6 13 1.15 0.00 14 6 13 -1.09 0.00 11 7 13 1.67 0.00 13 7 13 -0.33 0.00 15 7 13 -0.16 0.00 10 8 13 -0.31 0.00 12 8 13 0.71 0.00 14 8 13 1.63 0.00 16 8 13 0.97 0.00 11 9 13 1.19 0.00 13 9 13 3.91 0.00 15 9 13 2.19 0.00 17 9 13 -0.26 0.00 -12 14 13 -0.70 0.00 -10 14 13 1.53 0.00 -11 15 13 -2.79 0.00 -9 15 13 -2.68 0.00 11 15 13 0.07 0.00 -8 16 13 -0.49 0.00 -7 17 13 -0.16 0.00 -2 18 13 -0.23 0.00 0 18 13 -1.17 0.00 2 18 13 -0.88 0.00 -4 0 14 -4.73 0.00 -2 0 14 -6.19 0.00 -19 3 14 -1.27 0.00 18 4 14 0.93 0.00 13 5 14 -1.14 0.00 -18 6 14 0.86 0.00 10 6 14 -1.92 0.00 12 6 14 -1.38 0.00 14 6 14 -0.53 0.00 9 7 14 -1.14 0.00 11 7 14 -0.54 0.00 13 7 14 -0.75 0.00 15 7 14 -1.79 0.00 10 8 14 0.89 0.00 12 8 14 -1.40 0.00 14 8 14 -2.25 0.00 16 8 14 -0.54 0.00 11 9 14 0.96 0.00 13 9 14 0.93 0.00 15 9 14 0.80 0.00 -9 15 14 0.47 0.00 -7 15 14 -0.96 0.00 6 16 14 -0.14 0.00 -1 17 14 0.16 0.00 1 17 14 0.21 0.00 17 1 15 -2.28 0.00 -17 5 15 -0.17 0.00 10 6 15 0.40 0.00 12 6 15 -0.52 0.00 14 6 15 -1.11 0.00 9 7 15 0.82 0.00 11 7 15 0.38 0.00 13 7 15 1.41 0.00 15 7 15 1.76 0.00 8 8 15 -0.95 0.00 10 8 15 -0.57 0.00 12 8 15 -0.25 0.00 14 8 15 -0.59 0.00 11 9 15 -0.67 0.00 13 9 15 -1.65 0.00 -14 10 15 0.64 0.00 -13 11 15 1.66 0.00 -8 14 15 0.26 0.00 -5 15 15 -0.39 0.00 5 15 15 0.02 0.00 -16 0 16 -1.17 0.00 -14 0 16 -1.98 0.00 -15 1 16 0.16 0.00 -13 1 16 1.25 0.00 -16 2 16 -0.07 0.00 -14 2 16 -0.13 0.00 15 3 16 3.27 0.00 -15 5 16 1.31 0.00 10 6 16 -1.53 0.00 12 6 16 -0.92 0.00 14 6 16 -0.30 0.00 7 7 16 0.46 0.00 9 7 16 0.32 0.00 11 7 16 -0.09 0.00 13 7 16 -0.94 0.00 8 8 16 2.07 0.00 10 8 16 0.89 0.00 12 8 16 0.50 0.00 11 9 16 -0.79 0.00 8 12 16 0.05 0.00 -7 13 16 1.14 0.00 -4 14 16 -1.44 0.00 -2 14 16 -1.71 0.00 2 14 16 0.02 0.00 -13 1 17 -0.29 0.00 -14 2 17 0.59 0.00 -13 3 17 -1.07 0.00 13 3 17 3.00 0.00 -12 4 17 -0.77 0.00 -13 5 17 -0.98 0.00 -11 5 17 -0.85 0.00 10 6 17 -1.26 0.00 7 7 17 -1.18 0.00 9 7 17 -1.14 0.00 11 7 17 0.84 0.00 8 8 17 -1.49 0.00 10 8 17 -0.23 0.00 9 9 17 0.50 0.00 8 10 17 0.83 0.00 -7 11 17 -0.93 0.00 -4 12 17 1.17 0.00 -12 0 18 -0.34 0.00 11 1 18 -0.71 0.00 10 4 18 -2.06 0.00 -9 7 18 -1.00 0.00 7 7 18 0.66 0.00 5 9 18 1.03 0.00 -2 10 18 -0.72 0.00 0 10 18 0.83 0.00 2 10 18 1.90 0.00 -8 2 19 0.51 0.00 7 3 19 -0.39 0.00 6 4 19 2.44 0.00 5 5 19 2.26 0.00 4 6 19 0.59 0.00 -3 7 19 -1.28 0.00 -1 7 19 -0.87 0.00 1 7 19 0.47 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 270519) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.217 0.250 414 26 ' ' 2 0.000 0.283 -0.250 413 25 ' ' 3 1.000 0.717 0.250 414 26 ' ' 4 0.500 0.783 -0.250 413 25 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta -3 1 1 3.278 2 2 1 3.129 -10 0 2 9.850 -2 0 2 3.141 2 0 2 3.197 4 0 2 4.615 1 1 3 4.075 3 1 3 4.914 2 0 4 5.451 4 0 4 6.404 3 1 4 5.964 5 1 4 7.109 3 1 5 7.089 5 1 5 8.085 2 2 5 6.989 4 2 5 7.764 2 0 6 7.890 4 0 6 8.591 6 0 6 9.631 3 1 6 8.260 5 1 6 9.137 2 2 6 8.171 4 2 6 8.851 1 3 6 8.331 3 3 6 8.792 5 3 6 9.622 3 1 7 9.463 4 2 7 9.987 1 3 7 9.520 3 3 7 9.932 2 4 7 10.084 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL xxx C 2/c R = 0.05 CELL 21.4010 19.2670 16.0855 90.00 91.05 90.00 SPGR C2/c # Solvent Accessible Volume = 1656 # Electrons Found in S.A.V. = 101 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.751 0.469 0.436 ! 2.14 eA-3 Q102 0.250 0.042 0.738 ! 2.05 eA-3 Q103 0.266 0.445 0.144 ! 1.72 eA-3 Q104 0.633 0.023 0.403 ! 1.24 eA-3 Q105 0.257 0.465 0.353 ! 1.21 eA-3 Q106 0.228 0.476 0.183 ! 1.14 eA-3 Q107 0.234 0.466 0.406 ! 1.03 eA-3 Q108 0.346 0.024 0.238 ! 1.01 eA-3 Q109 0.556 0.411 0.632 ! 0.93 eA-3 C110 0.063 0.404 0.845 ! 0.90 eA-3 Q111 0.264 0.469 0.593 ! 0.87 eA-3 Q112 0.569 0.326 0.360 ! 0.86 eA-3 Q113 0.765 0.472 0.760 ! 0.82 eA-3 Q114 0.250 0.043 0.167 ! 0.81 eA-3 Q115 0.727 0.034 0.143 ! 0.78 eA-3 Q116 0.250 0.453 0.615 ! 0.77 eA-3 Q117 0.265 0.485 0.941 ! 0.77 eA-3 Q118 0.616 0.088 0.200 ! 0.77 eA-3 Q119 0.743 0.026 0.466 ! 0.75 eA-3 Q120 0.422 0.175 0.431 ! 0.74 eA-3 Q121 0.781 0.464 0.200 ! 0.74 eA-3 Q122 0.321 0.428 0.122 ! 0.73 eA-3 Q123 0.443 0.155 0.438 ! 0.71 eA-3 Q124 0.251 0.198 0.343 ! 0.71 eA-3 Q125 0.931 0.460 0.155 ! 0.68 eA-3 Q126 0.897 0.083 0.382 ! 0.67 eA-3 Q127 0.103 0.105 0.101 ! 0.67 eA-3 Q128 0.632 0.372 0.346 ! 0.67 eA-3 Q129 0.586 0.458 0.168 ! 0.66 eA-3 Q130 0.305 0.226 0.104 ! 0.66 eA-3 Q131 0.804 0.496 0.265 ! 0.66 eA-3 Q132 0.276 0.165 0.000 ! 0.63 eA-3 Q133 0.548 0.491 0.173 ! 0.62 eA-3 Q134 0.209 0.403 0.065 ! 0.62 eA-3 Q135 0.279 0.471 0.672 ! 0.59 eA-3 Q136 0.649 0.352 0.036 ! 0.58 eA-3 Q137 0.695 0.339 0.307 ! 0.58 eA-3 Q138 0.069 0.061 0.923 ! 0.58 eA-3 Q139 0.563 0.285 0.110 ! 0.58 eA-3 Q140 0.498 0.328 0.031 ! 0.57 eA-3 Q141 0.820 0.086 0.190 ! 0.57 eA-3 Q142 0.240 0.052 0.500 ! 0.57 eA-3 Q143 0.740 0.458 1.000 ! 0.57 eA-3 Q144 0.202 0.250 0.265 ! 0.57 eA-3 Q145 0.810 0.372 0.098 ! 0.55 eA-3 Q146 0.633 0.249 0.189 ! 0.55 eA-3 Q147 0.281 0.409 0.265 ! 0.55 eA-3 Q148 0.626 0.082 0.117 ! 0.55 eA-3 Q149 0.257 0.366 0.651 ! 0.55 eA-3 C150 0.946 0.309 0.667 ! 0.54 eA-3 Q151 0.312 0.429 0.452 ! 0.54 eA-3 Q152 0.782 0.081 0.978 ! 0.54 eA-3 Q153 0.033 0.221 0.962 ! 0.53 eA-3 Q154 0.797 0.115 0.094 ! 0.53 eA-3 Q155 0.937 0.161 0.061 ! 0.53 eA-3 Q156 0.280 0.411 0.379 ! 0.52 eA-3 Q157 0.618 0.325 0.327 ! 0.52 eA-3 Q158 0.274 0.278 0.920 ! 0.51 eA-3 Q159 0.290 0.465 0.767 ! 0.51 eA-3 Q160 0.257 0.091 0.538 ! 0.50 eA-3 ) ; _shelx_fab_checksum 83951 loop_ _space_group_symop_operation_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 _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1027(3) 1.1026(4) 0.4700(5) 0.0560(18) Uani 1 1 d . . . . . C2 C 0.1379(3) 1.0790(3) 0.3962(5) 0.0540(17) Uani 1 1 d . . . . . C3 C 0.1090(3) 1.0870(3) 0.3178(4) 0.0503(16) Uani 1 1 d . U . . . H3 H 0.071531 1.113113 0.312159 0.060 Uiso 1 1 calc R U . . . C4 C 0.1356(3) 1.0567(3) 0.2483(5) 0.0529(17) Uani 1 1 d . U . . . C5 C 0.1005(3) 1.0706(4) 0.1683(5) 0.0571(17) Uani 1 1 d . U . . . C6 C 0.2723(3) 0.7926(4) 0.1383(5) 0.063(2) Uani 1 1 d . U . . . C7 C 0.2922(3) 0.8349(4) 0.2137(5) 0.065(2) Uani 1 1 d . . . . . C8 C 0.3487(3) 0.8169(4) 0.2552(5) 0.0614(19) Uani 1 1 d . . . . . H8 H 0.373773 0.780203 0.234628 0.074 Uiso 1 1 calc R U . . . C9 C 0.3673(3) 0.8523(3) 0.3251(4) 0.0518(16) Uani 1 1 d . . . . . C10 C 0.4280(3) 0.8269(3) 0.3673(5) 0.0509(17) Uani 1 1 d . U . . . C11 C 0.2712(3) 0.8800(3) 0.6034(5) 0.0584(15) Uani 1 1 d . U . . . C12 C 0.2774(3) 0.9386(4) 0.5348(6) 0.065(2) Uani 1 1 d . . . . . C13 C 0.3165(3) 0.9963(4) 0.5512(5) 0.0631(19) Uani 1 1 d . . . . . H13 H 0.332083 1.004510 0.605999 0.076 Uiso 1 1 calc R U . . . C14 C 0.3328(3) 1.0424(3) 0.4847(5) 0.0572(19) Uani 1 1 d . . . . . C15 C 0.3694(3) 1.1043(4) 0.5133(6) 0.0601(16) Uani 1 1 d . U . . . Dy1 Dy 0.24987(2) 0.96656(2) 0.33905(2) 0.03369(9) Uani 1 1 d . U . . . F1 F 0.10277(16) 1.1718(2) 0.4797(3) 0.0661(11) Uani 1 1 d . . . . . F2 F 0.12408(16) 1.0834(2) 0.5423(3) 0.0619(11) Uani 1 1 d . . . . . F3 F 0.04598(15) 1.08046(19) 0.4685(3) 0.0602(10) Uani 1 1 d . . . . . F4 F 0.08973(16) 1.1390(2) 0.1542(3) 0.0646(11) Uani 1 1 d . . . . . F5 F 0.04775(16) 1.04197(19) 0.1632(3) 0.0606(11) Uani 1 1 d . . . . . F6 F 0.13265(16) 1.04831(17) 0.1003(3) 0.0544(10) Uani 1 1 d . U . . . F7 F 0.22713(16) 0.75339(19) 0.1589(3) 0.0589(10) Uani 1 1 d . . . . . F8 F 0.25045(16) 0.8345(2) 0.0794(3) 0.0629(11) Uani 1 1 d . . . . . F9 F 0.31757(16) 0.75437(19) 0.1089(3) 0.0632(11) Uani 1 1 d . U . . . F10 F 0.45208(15) 0.77053(19) 0.3363(3) 0.0636(11) Uani 1 1 d . . . . . F11 F 0.47203(14) 0.87149(19) 0.3663(2) 0.0584(10) Uani 1 1 d . U . . . F12 F 0.41539(16) 0.8057(2) 0.4454(3) 0.0658(11) Uani 1 1 d . . . . . F13 F 0.36358(15) 1.1584(2) 0.4637(3) 0.0624(10) Uani 1 1 d . U . . . F14 F 0.42971(16) 1.09060(19) 0.4967(3) 0.0634(10) Uani 1 1 d . . . . . F15 F 0.37036(17) 1.1224(2) 0.5892(3) 0.0685(12) Uani 1 1 d . U . . . F16 F 0.32703(16) 0.84901(19) 0.6070(3) 0.0636(11) Uani 1 1 d . U . . . F17 F 0.25935(15) 0.8977(2) 0.6790(3) 0.0614(11) Uani 1 1 d . U . . . F18 F 0.23645(17) 0.82825(19) 0.5766(3) 0.0625(10) Uani 1 1 d . . . . . O1 O 0.18536(18) 1.04287(19) 0.4120(3) 0.0478(11) Uani 1 1 d . . . . . O2 O 0.17122(18) 1.0052(2) 0.2490(3) 0.0542(11) Uani 1 1 d . . . . . O3 O 0.25430(17) 0.8828(2) 0.2349(3) 0.0496(11) Uani 1 1 d . . . . . O4 O 0.34278(16) 0.9021(2) 0.3597(3) 0.0491(11) Uani 1 1 d . . . . . O5 O 0.31532(19) 1.0416(2) 0.4134(3) 0.0489(12) Uani 1 1 d . . . . . O6 O 0.2478(2) 0.9218(2) 0.4736(3) 0.0520(11) Uani 1 1 d . . . . . O1W O 0.15583(15) 0.9012(2) 0.3486(3) 0.0484(11) Uani 1 1 d . U . . . H1X H 0.165644 0.869060 0.304863 0.058 Uiso 1 1 d R U . . . H1Y H 0.160364 0.886187 0.405075 0.058 Uiso 1 1 d R U . . . O2W O 0.32257(17) 1.0219(2) 0.2501(3) 0.0522(12) Uani 1 1 d . U . . . H2X H 0.353321 0.985600 0.249969 0.063 Uiso 1 1 d R U . . . H2Y H 0.329256 1.061481 0.285280 0.063 Uiso 1 1 d R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.051(3) 0.052(4) 0.065(5) -0.016(4) 0.007(4) 0.014(3) C2 0.058(4) 0.059(4) 0.045(4) -0.010(4) -0.009(3) -0.017(3) C3 0.052(3) 0.053(4) 0.046(4) 0.005(3) -0.006(3) 0.025(3) C4 0.051(3) 0.055(4) 0.053(5) -0.007(3) -0.001(3) 0.014(3) C5 0.047(3) 0.081(5) 0.043(4) -0.002(4) -0.003(3) 0.002(3) C6 0.064(4) 0.060(4) 0.065(6) -0.005(4) 0.014(4) 0.008(3) C7 0.057(4) 0.071(5) 0.066(6) -0.026(4) -0.015(4) 0.016(3) C8 0.061(4) 0.062(4) 0.060(5) -0.016(4) -0.017(4) 0.012(3) C9 0.055(3) 0.053(4) 0.047(4) 0.007(3) 0.006(3) 0.008(3) C10 0.047(3) 0.044(3) 0.062(5) 0.016(3) -0.006(3) 0.007(2) C11 0.078(3) 0.042(4) 0.055(3) 0.003(3) -0.023(4) 0.002(3) C12 0.054(4) 0.076(5) 0.065(6) 0.019(5) -0.007(4) -0.013(4) C13 0.077(4) 0.054(4) 0.057(5) 0.016(4) -0.010(4) 0.000(4) C14 0.064(4) 0.052(4) 0.056(6) 0.011(4) 0.001(4) 0.007(3) C15 0.040(3) 0.062(4) 0.078(3) 0.013(3) -0.018(4) 0.000(3) Dy1 0.03467(13) 0.03556(14) 0.03108(17) 0.00899(12) 0.00715(12) -0.00910(10) F1 0.063(2) 0.063(2) 0.072(3) -0.013(2) -0.003(2) 0.0123(18) F2 0.063(2) 0.071(3) 0.052(3) 0.005(2) 0.010(2) 0.0193(19) F3 0.0559(19) 0.060(2) 0.066(3) 0.005(2) 0.0196(19) 0.0146(17) F4 0.069(2) 0.064(2) 0.060(3) -0.006(2) -0.019(2) 0.0291(19) F5 0.0528(19) 0.080(3) 0.049(3) 0.013(2) 0.0020(19) -0.0131(18) F6 0.0584(19) 0.059(2) 0.046(3) 0.0147(18) 0.0109(19) 0.0146(16) F7 0.062(2) 0.055(2) 0.059(3) 0.0075(19) 0.0114(19) 0.0131(18) F8 0.057(2) 0.075(3) 0.057(3) -0.017(2) 0.011(2) -0.0105(19) F9 0.068(2) 0.059(2) 0.063(3) 0.008(2) 0.009(2) 0.0152(17) F10 0.060(2) 0.066(2) 0.065(3) -0.017(2) -0.012(2) 0.0184(18) F11 0.0478(17) 0.068(2) 0.060(3) 0.017(2) 0.0061(18) -0.0073(15) F12 0.071(2) 0.067(3) 0.058(3) 0.014(2) -0.018(2) 0.0163(19) F13 0.062(2) 0.066(2) 0.058(3) 0.007(2) -0.0206(19) -0.0094(18) F14 0.068(2) 0.062(2) 0.060(3) -0.017(2) -0.019(2) 0.0161(19) F15 0.068(2) 0.060(2) 0.076(3) 0.020(2) -0.017(2) -0.0087(18) F16 0.0626(19) 0.063(2) 0.066(3) -0.013(2) 0.016(2) -0.0093(17) F17 0.0548(19) 0.058(2) 0.072(3) -0.008(2) 0.010(2) -0.0094(17) F18 0.074(2) 0.064(2) 0.050(3) -0.010(2) 0.010(2) -0.0147(19) O1 0.045(2) 0.050(3) 0.048(3) -0.012(2) -0.010(2) -0.0032(18) O2 0.057(2) 0.057(3) 0.048(3) -0.011(2) -0.018(2) -0.001(2) O3 0.050(2) 0.049(2) 0.049(3) 0.001(2) -0.014(2) -0.0087(18) O4 0.048(2) 0.046(2) 0.053(3) -0.013(2) -0.009(2) 0.0106(19) O5 0.053(2) 0.050(3) 0.044(3) 0.004(2) 0.007(2) 0.0099(18) O6 0.069(3) 0.052(3) 0.035(3) 0.013(2) 0.005(2) 0.015(2) O1W 0.0363(16) 0.052(2) 0.057(3) 0.009(2) 0.0061(18) -0.0064(13) O2W 0.0468(19) 0.056(3) 0.055(3) 0.028(2) 0.0183(19) 0.0037(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 F3 C1 F2 103.9(6) . . F3 C1 F1 109.3(5) . . F2 C1 F1 100.4(6) . . F3 C1 C2 112.1(6) . . F2 C1 C2 116.9(6) . . F1 C1 C2 113.3(6) . . O1 C2 C3 125.8(7) . . O1 C2 C1 115.4(7) . . C3 C2 C1 117.5(7) . . C4 C3 C2 119.8(6) . . C4 C3 H3 120.1 . . C2 C3 H3 120.1 . . O2 C4 C3 125.7(7) . . O2 C4 C5 116.4(6) . . C3 C4 C5 114.1(6) . . F5 C5 F4 105.4(5) . . F5 C5 F6 105.8(6) . . F4 C5 F6 104.9(5) . . F5 C5 C4 114.3(6) . . F4 C5 C4 113.5(6) . . F6 C5 C4 112.2(5) . . F7 C6 F9 109.2(6) . . F7 C6 F8 106.8(6) . . F9 C6 F8 109.8(6) . . F7 C6 C7 108.3(7) . . F9 C6 C7 113.0(6) . . F8 C6 C7 109.6(6) . . O3 C7 C8 126.3(7) . . O3 C7 C6 115.5(6) . . C8 C7 C6 118.2(6) . . C9 C8 C7 119.9(6) . . C9 C8 H8 120.0 . . C7 C8 H8 120.0 . . O4 C9 C8 129.9(6) . . O4 C9 C10 114.4(6) . . C8 C9 C10 115.8(6) . . F11 C10 F10 104.9(5) . . F11 C10 F12 111.9(6) . . F10 C10 F12 100.9(5) . . F11 C10 C9 113.6(5) . . F10 C10 C9 115.8(6) . . F12 C10 C9 109.0(5) . . F17 C11 F18 112.9(6) . . F17 C11 F16 105.6(6) . . F18 C11 F16 100.2(5) . . F17 C11 C12 119.1(6) . . F18 C11 C12 111.5(7) . . F16 C11 C12 105.3(6) . . O6 C12 C13 131.6(7) . . O6 C12 C11 109.1(6) . . C13 C12 C11 119.1(7) . . C12 C13 C14 119.9(8) . . C12 C13 H13 120.0 . . C14 C13 H13 120.0 . . O5 C14 C13 128.7(7) . . O5 C14 C15 117.3(7) . . C13 C14 C15 113.4(8) . . F15 C15 F13 111.4(7) . . F15 C15 F14 104.2(6) . . F13 C15 F14 96.6(5) . . F15 C15 C14 121.0(7) . . F13 C15 C14 113.7(7) . . F14 C15 C14 106.3(6) . . O6 Dy1 O2 132.18(15) . . O6 Dy1 O5 76.94(17) . . O2 Dy1 O5 122.96(15) . . O6 Dy1 O3 114.39(15) . . O2 Dy1 O3 79.18(15) . . O5 Dy1 O3 140.14(13) . . O6 Dy1 O1 75.30(15) . . O2 Dy1 O1 71.62(16) . . O5 Dy1 O1 73.02(14) . . O3 Dy1 O1 145.69(14) . . O6 Dy1 O4 72.85(15) . . O2 Dy1 O4 148.72(16) . . O5 Dy1 O4 75.93(13) . . O3 Dy1 O4 72.05(14) . . O1 Dy1 O4 139.50(16) . . O6 Dy1 O1W 73.38(16) . . O2 Dy1 O1W 66.78(15) . . O5 Dy1 O1W 142.78(16) . . O3 Dy1 O1W 74.06(14) . . O1 Dy1 O1W 78.08(14) . . O4 Dy1 O1W 115.03(14) . . O6 Dy1 O2W 138.27(16) . . O2 Dy1 O2W 87.49(15) . . O5 Dy1 O2W 68.78(17) . . O3 Dy1 O2W 80.94(15) . . O1 Dy1 O2W 114.61(15) . . O4 Dy1 O2W 76.27(14) . . O1W Dy1 O2W 146.77(17) . . C2 O1 Dy1 136.8(5) . . C4 O2 Dy1 134.0(4) . . C7 O3 Dy1 136.6(4) . . C9 O4 Dy1 135.2(4) . . C14 O5 Dy1 132.4(4) . . C12 O6 Dy1 129.8(5) . . Dy1 O1W H1X 95.6 . . Dy1 O1W H1Y 98.6 . . H1X O1W H1Y 118.7 . . Dy1 O2W H2X 97.5 . . Dy1 O2W H2Y 95.4 . . H2X O2W H2Y 119.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 F3 1.286(7) . C1 F2 1.295(8) . C1 F1 1.342(7) . C1 C2 1.489(9) . C2 O1 1.253(8) . C2 C3 1.403(9) . C3 C4 1.392(9) . C3 H3 0.9500 . C4 O2 1.252(7) . C4 C5 1.502(10) . C5 F5 1.258(7) . C5 F4 1.357(8) . C5 F6 1.372(7) . C6 F7 1.275(8) . C6 F9 1.312(7) . C6 F8 1.323(9) . C6 C7 1.516(10) . C7 O3 1.280(7) . C7 C8 1.414(10) . C8 C9 1.368(9) . C8 H8 0.9500 . C9 O4 1.231(7) . C9 C10 1.534(9) . C10 F11 1.276(6) . C10 F10 1.306(7) . C10 F12 1.354(7) . C11 F17 1.292(8) . C11 F18 1.312(7) . C11 F16 1.335(8) . C11 C12 1.586(10) . C12 O6 1.205(9) . C12 C13 1.414(10) . C13 C14 1.439(10) . C13 H13 0.9500 . C14 O5 1.199(9) . C14 C15 1.494(10) . C15 F15 1.269(9) . C15 F13 1.316(8) . C15 F14 1.349(7) . Dy1 O6 2.331(4) . Dy1 O2 2.322(4) . Dy1 O5 2.328(5) . Dy1 O3 2.329(4) . Dy1 O1 2.346(4) . Dy1 O4 2.363(4) . Dy1 O1W 2.381(3) . Dy1 O2W 2.385(3) . O1W H1X 0.9628 . O1W H1Y 0.9571 . O2W H2X 0.9600 . O2W H2Y 0.9592 . 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 F3 C1 C2 O1 -120.0(6) . . . . F2 C1 C2 O1 -0.3(9) . . . . F1 C1 C2 O1 115.7(7) . . . . F3 C1 C2 C3 47.7(9) . . . . F2 C1 C2 C3 167.4(6) . . . . F1 C1 C2 C3 -76.6(8) . . . . O1 C2 C3 C4 -4.1(10) . . . . C1 C2 C3 C4 -170.4(6) . . . . C2 C3 C4 O2 24.1(11) . . . . C2 C3 C4 C5 -178.8(6) . . . . O2 C4 C5 F5 91.2(7) . . . . C3 C4 C5 F5 -68.2(9) . . . . O2 C4 C5 F4 -148.0(6) . . . . C3 C4 C5 F4 52.7(8) . . . . O2 C4 C5 F6 -29.3(9) . . . . C3 C4 C5 F6 171.4(6) . . . . F7 C6 C7 O3 -72.1(9) . . . . F9 C6 C7 O3 166.8(6) . . . . F8 C6 C7 O3 44.1(9) . . . . F7 C6 C7 C8 105.9(8) . . . . F9 C6 C7 C8 -15.2(11) . . . . F8 C6 C7 C8 -138.0(7) . . . . O3 C7 C8 C9 -0.2(13) . . . . C6 C7 C8 C9 -177.9(7) . . . . C7 C8 C9 O4 -2.6(13) . . . . C7 C8 C9 C10 177.8(7) . . . . O4 C9 C10 F11 -64.2(8) . . . . C8 C9 C10 F11 115.5(7) . . . . O4 C9 C10 F10 174.3(6) . . . . C8 C9 C10 F10 -6.1(9) . . . . O4 C9 C10 F12 61.4(7) . . . . C8 C9 C10 F12 -118.9(7) . . . . F17 C11 C12 O6 -133.7(7) . . . . F18 C11 C12 O6 0.5(9) . . . . F16 C11 C12 O6 108.2(7) . . . . F17 C11 C12 C13 49.8(10) . . . . F18 C11 C12 C13 -176.0(7) . . . . F16 C11 C12 C13 -68.3(9) . . . . O6 C12 C13 C14 -8.2(14) . . . . C11 C12 C13 C14 167.4(6) . . . . C12 C13 C14 O5 3.7(12) . . . . C12 C13 C14 C15 174.5(6) . . . . O5 C14 C15 F15 154.2(6) . . . . C13 C14 C15 F15 -17.8(9) . . . . O5 C14 C15 F13 17.5(9) . . . . C13 C14 C15 F13 -154.5(6) . . . . O5 C14 C15 F14 -87.5(8) . . . . C13 C14 C15 F14 100.5(7) . . . . C3 C2 O1 Dy1 -4.3(10) . . . . C1 C2 O1 Dy1 162.2(4) . . . . C3 C4 O2 Dy1 -36.5(10) . . . . C5 C4 O2 Dy1 166.9(4) . . . . C8 C7 O3 Dy1 1.8(13) . . . . C6 C7 O3 Dy1 179.5(4) . . . . C8 C9 O4 Dy1 3.7(12) . . . . C10 C9 O4 Dy1 -176.7(4) . . . . C13 C14 O5 Dy1 -2.4(11) . . . . C15 C14 O5 Dy1 -172.9(4) . . . . C13 C12 O6 Dy1 10.4(13) . . . . C11 C12 O6 Dy1 -165.6(4) . . . .