#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:02:48 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253816 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126507.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_7126507 loop_ _publ_author_name 'Li, Zi-Jian' 'Ju, Yu' 'Yu, Bowen' 'Wu, Xiaoling' 'Lu, Huangjie' 'Li, Yongxin' 'Zhou, Jing' 'Guo, Xiaofeng' 'Zhang, Zhi-Hui' 'Lin, Jian' 'Wang, Jian-Qiang' 'Wang, Shuao' _publ_section_title ; Modulated synthesis and isoreticular expansion of Th-MOFs with record high pore volume and surface area for iodine adsorption. ; _journal_issue 49 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6715 _journal_page_last 6718 _journal_paper_doi 10.1039/d0cc02841j _journal_volume 56 _journal_year 2020 _chemical_formula_moiety '8(C49.92 H31.2 O19.48 Th3)' _chemical_formula_sum 'C399.36 H249.6 O155.84 Th24' _chemical_formula_weight 13110.29 _space_group_crystal_system cubic _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc24hz9y _audit_creation_date 2020-01-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-04-20 deposited with the CCDC. 2020-05-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 30.976(4) _cell_length_b 30.976(4) _cell_length_c 30.976(4) _cell_measurement_reflns_used 7807 _cell_measurement_temperature 120 _cell_measurement_theta_max 27.24 _cell_measurement_theta_min 2.18 _cell_volume 29722(7) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker D8-Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0881 _diffrn_reflns_av_unetI/netI 0.0328 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 23613 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.498 _diffrn_reflns_theta_min 2.181 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.021 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5467 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1359 before and 0.0800 after correction. The Ratio of minimum to maximum transmission is 0.7332. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.732 _exptl_crystal_description octahedral _exptl_crystal_F_000 6052 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _refine_diff_density_max 2.019 _refine_diff_density_min -1.065 _refine_diff_density_rms 0.127 _refine_ls_extinction_coef 0.00016(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.234 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 149 _refine_ls_number_reflns 1424 _refine_ls_number_restraints 357 _refine_ls_restrained_S_all 1.206 _refine_ls_R_factor_all 0.0864 _refine_ls_R_factor_gt 0.0573 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+168.1586P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1568 _refine_ls_wR_factor_ref 0.2038 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1036 _reflns_number_total 1424 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc02841j2.cif _cod_data_source_block Th-SINAP-15_sq _cod_depositor_comments 'Adding full bibliography for 7126502--7126508.cif.' _cod_original_cell_volume 29722(10) _cod_original_formula_sum 'C399.36 H249.60 O155.84 Th24' _cod_database_code 7126507 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.677 _shelx_estimated_absorpt_t_min 0.677 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C1-O1 = C1-O2 = C16-O3 = C16-O4 1.22 with sigma of 0.02 C1-C2 = C13-C16 = C5-C8 = C9-C10 1.46 with sigma of 0.02 C8-C9 1.33 with sigma of 0.02 C8-C4 \\sim C8-C6 \\sim C9-C11 \\sim C9-C15 with sigma of 0.02 C2-O1 \\sim C2-O2 \\sim C13-O3 \\sim C13-O4 with sigma of 0.02 C8-C11 \\sim C9-C6 with sigma of 0.02 C1-C3 \\sim C1-C7 \\sim C16-C12 \\sim C16-C14 with sigma of 0.02 O1-Th1 \\sim O2-Th1_$1 \\sim O3-Th1_$2 \\sim O4-Th1_$3 with sigma of 0.02 3. Restrained planarity O1, O2, O3, O4, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, Th1, Th1_$3, Th1_$2, Th1_$1 with sigma of 0.01 4. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints O1 \\sim O2 \\sim O3 \\sim O4 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(O4) 6. Others Fixed Sof: O1(0.13) O2(0.13) O3(0.13) O4(0.13) C1(0.13) C2(0.13) C3(0.13) H3(0.13) C4(0.13) H4(0.13) C5(0.13) C6(0.13) H6(0.13) C7(0.13) H7(0.13) C8(0.13) H8(0.13) C9(0.13) H9(0.13) C10(0.13) C11(0.13) H11(0.13) C12(0.13) H12(0.13) C13(0.13) C14(0.13) H14(0.13) C15(0.13) H15(0.13) C16(0.13) 7.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15) 7.b Fitted hexagon refined as free rotating group: C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15) ; _shelx_res_file ; 3017b_a_sq.res created by SHELXL-2014/7 TITL 3017B_a.res in Fm-3m CELL 0.71073 30.9759 30.9759 30.9759 90 90 90 ZERR 1 0.0036 0.0036 0.0036 0 0 0 LATT 4 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM +Y,-X,+Z SYMM -Y,+X,+Z SYMM +X,+Z,-Y SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +X,-Z,+Y SYMM +Z,+Y,-X SYMM +Z,-Y,+X SYMM -Z,+Y,+X SYMM -Z,-Y,-X SFAC C H O Th UNIT 399.36 249.6 155.84 24 EQIV $1 +Y,+Z,+X EQIV $2 0.5-Y,+Z,0.5-X EQIV $3 0.5-X,+Y,0.5-Z DFIX 1.22 C1 O1 C1 O2 C16 O3 C16 O4 DFIX 1.46 C1 C2 C13 C16 C5 C8 C9 C10 DFIX 1.33 C8 C9 SADI C8 C4 C8 C6 C9 C11 C9 C15 SADI C2 O1 C2 O2 C13 O3 C13 O4 SADI C8 C11 C9 C6 SADI C1 C3 C1 C7 C16 C12 C16 C14 SADI O1 Th1 O2 Th1_$1 O3 Th1_$2 O4 Th1_$3 FLAT 0.01 O1 > C16 Th1 Th1_$3 Th1_$2 Th1_$1 DELU SIMU 0.01 0.02 2 O1 > C16 ISOR 0.02 0.04 O1 > C16 EADP O1 O2 O3 O4 L.S. 20 0 25 PLAN 20 SIZE 0.14 0.14 0.14 TEMP -153.15 BOND $H ABIN fmap 2 acta OMIT -3 51 OMIT 2 2 4 OMIT 0 2 16 OMIT 3 3 3 OMIT 0 2 4 OMIT 1 3 15 OMIT 4 4 12 REM REM REM WGHT 0.113800 168.158600 EXTI 0.000162 FVAR 0.06009 TH1 4 0.409595 0.500000 0.500000 10.12500 0.03413 0.09157 = 0.09157 0.00000 0.00000 0.00000 PART -1 O1 3 0.377436 0.500000 0.428252 10.13000 0.15845 0.19547 = 0.14104 -0.00687 -0.07038 -0.00527 O2 3 0.426146 0.500000 0.377878 10.13000 0.15845 0.19547 = 0.14104 -0.00687 -0.07038 -0.00527 O3 3 0.073905 0.500000 0.122093 10.13000 0.15845 0.19547 = 0.14104 -0.00687 -0.07038 -0.00527 O4 3 0.122531 0.500000 0.071775 10.13000 0.15845 0.19547 = 0.14104 -0.00687 -0.07038 -0.00527 C1 1 0.388610 0.500000 0.389669 10.13000 0.16600 0.20008 = 0.14267 -0.00435 -0.05685 -0.00336 AFIX 66 C2 1 0.352256 0.500000 0.358325 10.13000 0.16331 0.21005 = 0.15089 -0.00216 -0.05202 -0.00168 C3 1 0.310160 0.500000 0.373868 10.13000 0.16740 0.21487 = 0.16476 -0.00134 -0.04262 -0.00103 AFIX 43 H3 2 0.304975 0.500000 0.404096 10.13000 -1.20000 AFIX 65 C4 1 0.275652 0.500000 0.345184 10.13000 0.16582 0.21602 = 0.16699 -0.00089 -0.03874 -0.00068 AFIX 43 H4 2 0.246882 0.500000 0.355807 10.13000 -1.20000 AFIX 65 C5 1 0.283239 0.500000 0.300957 10.13000 0.16969 0.21504 = 0.16518 -0.00069 -0.03602 -0.00053 C6 1 0.325334 0.500000 0.285413 10.13000 0.16988 0.21631 = 0.15718 -0.00087 -0.04244 -0.00069 AFIX 43 H6 2 0.330519 0.500000 0.255186 10.13000 -1.20000 AFIX 65 C7 1 0.359843 0.500000 0.314097 10.13000 0.17082 0.21501 = 0.15312 -0.00133 -0.04750 -0.00103 AFIX 43 H7 2 0.388613 0.500000 0.303474 10.13000 -1.20000 AFIX 0 C8 1 0.246977 0.500000 0.270977 10.13000 0.16894 0.21257 = 0.16638 -0.00051 -0.03431 -0.00039 AFIX 43 H8 2 0.218342 0.500000 0.281960 10.13000 -1.20000 AFIX 0 C9 1 0.253226 0.500000 0.228900 10.13000 0.17045 0.21315 = 0.16674 -0.00045 -0.03353 -0.00034 AFIX 43 H9 2 0.281854 0.500000 0.217898 10.13000 -1.20000 AFIX 66 C10 1 0.216916 0.500000 0.198956 10.13000 0.17172 0.21676 = 0.16714 -0.00051 -0.03458 -0.00039 C11 1 0.174839 0.500000 0.214550 10.13000 0.17216 0.21873 = 0.16307 -0.00060 -0.03850 -0.00047 AFIX 43 H11 2 0.169690 0.500000 0.244784 10.13000 -1.20000 AFIX 65 C12 1 0.140296 0.500000 0.185908 10.13000 0.17273 0.21811 = 0.16148 -0.00088 -0.04197 -0.00068 AFIX 43 H12 2 0.111538 0.500000 0.196566 10.13000 -1.20000 AFIX 65 C13 1 0.147829 0.500000 0.141671 10.13000 0.16571 0.21375 = 0.15769 -0.00141 -0.04726 -0.00109 C14 1 0.189906 0.500000 0.126077 10.13000 0.17031 0.21774 = 0.16797 -0.00089 -0.03983 -0.00068 AFIX 43 H14 2 0.195054 0.500000 0.095843 10.13000 -1.20000 AFIX 65 C15 1 0.224449 0.500000 0.154719 10.13000 0.16876 0.21825 = 0.16899 -0.00061 -0.03682 -0.00047 AFIX 43 H15 2 0.253207 0.500000 0.144060 10.13000 -1.20000 AFIX 0 C16 1 0.111448 0.500000 0.110379 10.13000 0.16847 0.20522 = 0.15682 -0.00281 -0.04725 -0.00218 PART 0 O5 3 0.323799 0.500000 0.500000 10.12500 0.04069 0.32542 = 0.32542 0.00000 0.00000 0.00000 O6 3 0.457994 0.542006 0.542006 10.16667 0.09731 0.09731 = 0.09731 0.03628 -0.03628 -0.03628 HKLF 4 REM 3017B_a.res in Fm-3m REM R1 = 0.0573 for 1036 Fo > 4sig(Fo) and 0.0864 for all 1424 data REM 149 parameters refined using 357 restraints END WGHT 0.1152 177.7799 REM Highest difference peak 2.019, deepest hole -1.065, 1-sigma level 0.127 Q1 1 0.4081 0.5919 0.5919 10.16667 0.05 0.98 Q2 1 0.2935 0.5000 0.5000 10.12500 0.05 0.98 Q3 1 0.1805 0.5000 0.0912 10.50000 0.05 0.87 Q4 1 0.2500 0.4662 0.2500 10.25000 0.05 0.65 Q5 1 0.0893 0.4891 0.1179 11.00000 0.05 0.59 Q6 1 0.0832 0.5000 0.1181 10.50000 0.05 0.57 Q7 1 0.4654 0.5000 0.5000 10.12500 0.05 0.49 Q8 1 0.2938 0.5340 0.2938 10.50000 0.05 0.45 Q9 1 0.3877 0.4844 0.4059 11.00000 0.05 0.45 Q10 1 0.4779 0.5000 0.5091 10.50000 0.05 0.43 Q11 1 0.2316 0.5000 0.5000 10.12500 0.05 0.43 Q12 1 0.4513 0.5487 0.5487 10.16667 0.05 0.42 Q13 1 0.4676 0.5324 0.5758 10.50000 0.05 0.42 Q14 1 0.3692 0.5000 0.4391 10.50000 0.05 0.41 Q15 1 0.1924 0.5316 0.1215 11.00000 0.05 0.41 Q16 1 0.3694 0.5000 0.4502 10.50000 0.05 0.40 Q17 1 0.3891 0.4686 0.5314 10.50000 0.05 0.39 Q18 1 0.1069 0.4777 0.1069 10.50000 0.05 0.37 Q19 1 0.3230 0.4659 0.2881 11.00000 0.05 0.36 Q20 1 0.0740 0.5177 0.1203 11.00000 0.05 0.35 ; _shelx_res_checksum 36195 _shelx_hkl_file ; 2 -2 -2 2862.21 155.68 -2 -2 2 2905.61 153.78 1 -3 1 3295.47 182.48 -3 -1 -1 3171.88 180.98 -1 -3 -1 3032.20 171.98 1 -1 -3 3070.09 191.18 -3 -1 1 3129.79 180.88 1 3 -3 239.28 13.90 -3 3 1 226.38 14.70 3 1 -3 222.18 14.50 -3 1 3 231.18 15.10 -1 -3 -3 242.98 14.30 1 -3 3 237.78 14.50 -1 3 3 231.88 14.70 -3 -1 3 221.28 14.70 3 -1 -3 214.78 14.80 1 -3 -3 232.68 14.70 -1 -3 3 238.58 14.10 -1 3 -3 248.48 14.50 3 -3 -1 219.98 14.60 3 3 -3 91.09 6.90 -3 3 3 98.39 8.60 -3 -3 3 85.09 7.20 3 -3 -3 82.69 8.10 0 0 4 1895.61 100.69 0 0 -4 1826.52 100.59 2 0 -4 224.78 14.90 0 4 2 217.38 13.30 -2 0 4 236.98 15.10 0 -4 -2 227.38 13.60 0 -4 2 238.88 13.40 0 4 -2 225.48 13.10 0 -2 4 232.58 14.40 -4 0 2 198.58 14.10 -2 4 0 216.88 13.50 0 -2 -4 229.38 14.40 2 -4 0 210.38 13.50 0 2 -4 223.58 14.20 0 2 4 223.68 14.30 -4 2 2 16.90 3.60 -2 2 4 14.10 3.40 -2 4 2 13.80 3.10 2 2 -4 11.60 2.80 4 -2 -2 14.50 3.50 2 -2 -4 13.30 3.20 2 -4 -2 13.00 2.90 -2 2 -4 9.80 3.20 -2 -2 4 11.20 2.90 0 -4 -4 2.60 2.90 0 4 -4 0.90 2.60 0 4 4 0.40 2.60 4 0 -4 1.90 3.00 0 -4 4 2.10 2.60 -4 0 4 -0.90 2.90 -4 4 0 0.50 2.60 2 4 -4 563.84 31.50 4 2 -4 497.35 32.10 -4 2 4 567.84 33.60 -4 4 2 622.04 33.40 -2 4 4 562.54 32.90 4 -2 -4 530.75 33.10 -4 -2 4 544.25 32.60 -2 -4 4 618.94 32.20 -2 4 -4 568.64 32.90 2 -4 -4 566.24 33.10 4 -4 -2 503.15 32.70 4 4 -4 975.70 58.59 -4 4 4 1204.28 61.29 4 -4 -4 1034.00 60.49 -4 -4 4 1090.69 59.29 1 1 -5 489.85 29.40 -1 1 5 526.75 29.70 -1 -1 -5 479.45 29.30 -1 5 1 499.35 27.50 1 -1 5 504.75 29.50 1 1 5 519.75 29.50 -1 -1 5 498.25 29.50 -1 1 -5 490.45 29.40 -1 5 -1 479.95 27.30 1 -5 -1 470.05 27.70 1 -1 -5 490.05 29.50 1 5 -3 240.48 14.50 -5 3 1 266.47 17.60 1 -5 3 253.57 16.20 -1 -5 -3 247.48 15.80 -1 5 3 264.37 16.40 3 1 -5 235.68 17.10 -3 1 5 252.77 17.90 -1 -5 3 274.77 15.50 -1 5 -3 266.17 16.10 -3 -1 5 245.68 17.60 1 -5 -3 273.87 16.60 -3 5 1 250.17 16.60 1 -3 5 283.87 17.60 -1 -3 -5 251.07 17.20 -5 1 3 286.47 18.00 -1 3 5 293.67 17.90 1 3 -5 265.07 16.90 5 1 -3 232.78 16.70 -5 -1 3 258.07 17.10 -1 3 -5 244.78 17.10 -1 -3 5 260.57 17.20 1 3 5 249.88 17.00 3 -5 -1 235.68 16.50 1 -3 -5 249.68 17.50 5 -1 -3 237.28 17.30 3 3 -5 1858.21 102.49 -5 3 3 1903.01 103.69 -3 3 5 2004.40 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471.15 32.10 -12 0 4 395.36 30.30 0 -4 -12 445.96 32.40 0 4 12 484.15 32.30 4 -12 0 435.16 28.50 -4 12 2 161.88 14.10 -2 -4 -12 190.28 19.30 -12 2 4 147.19 16.80 2 -4 12 181.28 19.00 2 4 -12 157.78 17.30 -2 4 12 182.78 19.10 4 -12 -2 156.68 14.70 2 4 12 185.38 18.20 2 -4 -12 203.48 19.10 -2 4 -12 201.58 18.70 -12 -2 4 140.29 16.10 -4 12 -2 154.88 13.30 -2 -4 12 174.68 18.90 4 4 -12 17.30 7.40 -4 4 12 10.50 7.50 -4 12 4 22.30 6.30 -4 -4 -12 29.80 8.60 -12 4 4 24.50 7.80 -4 -4 12 18.20 7.90 -4 12 -4 26.40 4.90 4 -12 -4 24.00 6.40 4 -4 -12 22.70 8.30 -4 4 -12 10.30 7.70 -4 12 -4 30.00 6.20 -6 4 12 64.19 11.90 -6 -4 -12 84.29 12.80 -4 -12 -6 78.89 9.00 -4 12 6 64.89 9.50 -12 6 4 58.99 10.50 6 4 -12 61.89 11.00 6 -4 -12 56.39 10.30 -6 4 -12 74.89 12.70 -4 12 -6 70.79 9.90 -6 -4 12 63.79 11.30 4 -12 -6 72.19 10.40 -4 -12 6 77.79 9.60 -4 12 8 168.58 17.80 8 4 -12 136.89 17.50 -4 -12 -8 164.28 17.00 -8 4 12 166.98 20.80 -12 8 4 168.08 19.70 4 -12 -8 145.49 17.80 -8 -4 12 127.19 16.30 -4 12 -8 160.38 17.30 -8 4 -12 156.98 19.00 -4 -12 8 135.79 14.80 8 -4 -12 133.79 16.80 -10 4 12 685.43 45.10 -12 10 4 619.54 42.00 -4 12 10 694.33 41.50 -4 -12 -10 586.34 40.30 10 4 -12 516.95 39.40 10 -4 -12 551.64 41.40 4 -12 -10 632.94 41.80 -10 -4 12 593.24 42.30 -4 12 -10 631.14 40.30 -4 -12 10 548.05 38.60 -12 0 6 428.56 31.60 0 -6 -12 486.25 32.90 -6 12 0 423.76 29.10 0 -6 12 450.35 32.10 0 6 -12 459.65 31.60 0 6 12 414.86 31.50 2 6 -12 94.99 12.00 -2 -6 -12 113.09 14.10 -6 12 2 94.69 10.90 2 -6 12 93.49 12.20 -12 2 6 90.29 12.30 -2 6 12 100.49 13.10 -6 12 -2 74.49 9.50 2 6 12 86.69 12.00 -12 -2 6 101.09 12.30 2 -6 -12 82.39 12.60 6 -12 -2 78.19 10.50 -2 -6 12 90.69 12.50 -2 6 -12 94.29 12.70 -12 4 6 78.69 12.00 -4 6 12 70.09 11.80 4 6 -12 68.99 10.60 -4 -6 -12 78.29 12.80 -6 12 4 71.49 10.20 -4 -6 12 65.29 11.10 6 -12 -4 69.89 10.30 -12 -4 6 55.89 9.60 -6 12 -4 70.69 9.00 -4 6 -12 81.99 12.60 4 -6 -12 72.79 12.00 -6 6 12 286.67 25.90 -12 6 6 282.27 25.50 -6 12 6 274.57 23.40 -6 -6 -12 289.67 26.30 6 6 -12 276.57 23.20 6 -12 -6 280.57 23.40 6 -6 -12 292.17 25.30 -6 -6 12 265.37 24.70 12 -6 -6 340.27 25.70 -12 -6 6 282.37 22.20 -6 -12 6 282.37 19.10 -6 6 -12 291.47 26.60 -12 8 6 0.00 7.30 -8 6 12 10.50 8.00 -6 12 8 3.80 7.30 8 6 -12 5.90 6.20 6 -12 -8 1.80 7.00 -8 -6 12 -0.40 5.90 -12 -8 6 5.30 5.20 12 -8 -6 -2.50 6.60 8 -6 -12 11.60 8.00 -8 6 -12 3.80 9.20 -6 12 -8 0.00 7.60 -6 -12 8 4.60 5.30 -12 10 6 295.67 26.70 10 6 -12 238.58 22.60 -6 -12 -10 304.07 25.10 -10 6 12 314.97 28.60 -6 12 10 311.27 26.30 12 -10 -6 253.27 25.40 -6 -12 10 254.57 22.60 -6 12 -10 302.17 26.30 -10 -6 12 288.27 25.90 6 -12 -10 276.87 25.90 10 -6 -12 231.78 25.20 0 -8 -12 2237.38 141.89 0 -8 12 2559.44 142.29 0 8 12 2577.84 142.09 -12 0 8 2622.44 143.49 0 8 -12 2557.94 141.49 -8 12 0 2504.35 140.59 12 0 -8 2755.22 142.69 -8 12 2 1348.57 79.49 2 8 -12 1371.06 79.49 -2 -8 -12 1445.86 81.49 -2 8 12 1378.66 81.19 -12 2 8 1364.36 82.29 2 -8 12 1376.16 81.09 -2 8 -12 1424.76 80.89 -8 12 -2 1255.87 78.19 8 -12 -2 1339.77 79.89 -12 -2 8 1378.16 81.29 -2 -8 12 1416.86 80.99 2 -8 -12 1377.56 81.59 2 8 12 1376.56 80.19 12 -2 -8 1401.56 81.39 -4 8 12 183.78 20.10 -12 4 8 168.68 21.00 -8 12 4 169.48 18.50 -4 -8 -12 111.59 15.70 4 8 -12 144.69 16.30 -4 8 -12 129.29 16.20 -12 -4 8 153.38 18.20 4 -8 -12 172.58 19.70 12 -4 -8 145.39 18.50 -4 -8 12 170.18 18.80 8 -12 -4 132.69 17.10 6 8 -12 -1.70 5.30 -6 -8 -12 -11.30 7.80 -6 8 12 0.40 7.60 -12 6 8 8.20 8.70 -8 12 6 -9.00 6.60 -6 8 -12 2.70 8.50 -8 -12 6 -0.30 3.90 8 -12 -6 4.60 6.50 -12 -6 8 5.20 6.20 6 -8 -12 4.50 7.00 12 -6 -8 6.50 6.60 -6 -8 12 5.00 6.80 8 8 -12 244.18 21.20 -8 12 8 286.87 25.20 -12 8 8 268.67 27.10 -8 -8 -12 267.37 26.70 -8 8 12 264.37 27.20 -12 -8 8 248.88 22.70 8 -12 -8 288.27 24.80 -8 -12 8 266.87 20.40 12 -8 -8 252.47 25.10 8 -8 -12 228.88 25.40 -8 8 -12 291.27 28.70 -8 -8 12 274.57 24.80 -8 12 10 957.20 59.99 -12 10 8 982.70 61.89 -10 8 12 939.11 61.79 10 8 -12 914.81 55.79 8 -12 -10 928.51 59.69 -8 -12 10 933.71 56.49 -12 -10 8 879.31 56.09 -8 12 -10 1000.60 61.19 10 -8 -12 856.91 59.69 12 -10 -8 950.00 59.89 -10 -8 12 925.31 58.89 0 -10 12 3481.75 192.88 -10 12 0 3500.65 192.38 0 -10 -12 3472.15 193.48 0 10 12 3518.05 192.38 12 0 -10 3508.55 193.28 0 10 -12 3475.65 191.58 -12 0 10 3559.74 195.18 2 -10 12 2110.49 124.99 2 10 -12 2259.57 122.99 -2 10 12 2253.17 125.09 -12 2 10 2297.67 127.79 -2 -10 -12 2157.58 125.39 12 2 -10 2158.08 124.59 -10 12 2 2292.57 125.09 2 -10 -12 2200.78 125.69 -2 10 -12 2234.68 124.39 -10 12 -2 2073.99 123.59 -12 -2 10 2260.97 126.79 12 -2 -10 2164.38 125.59 -2 -10 12 2291.57 125.09 4 10 -12 595.54 38.20 -12 4 10 672.03 44.60 -4 -10 -12 595.64 41.80 -4 10 12 642.14 42.40 12 4 -10 603.44 40.20 -10 12 4 599.54 41.50 4 -10 -12 613.24 42.20 -4 -10 12 624.44 41.40 -12 -4 10 580.64 42.20 10 -12 -4 633.74 41.90 -4 10 -12 568.44 41.70 12 -4 -10 578.74 42.20 6 10 -12 235.88 20.40 -6 -10 -12 277.87 25.40 -10 12 6 274.67 25.50 -12 6 10 278.97 27.30 -6 10 12 325.57 27.10 -12 -6 10 290.47 24.70 -10 -12 6 234.98 18.80 -6 10 -12 257.07 26.40 6 -10 -12 266.07 25.50 10 -12 -6 240.08 23.90 12 -6 -10 228.88 24.50 -6 -10 12 272.67 24.60 -8 10 12 909.81 60.59 -12 8 10 949.60 61.79 8 10 -12 913.71 53.79 -10 12 8 896.51 59.39 -8 -10 -12 930.31 59.39 -8 -10 12 908.51 57.59 -12 -8 10 902.31 57.39 8 -10 -12 903.51 59.59 -10 -12 8 930.41 54.69 10 -12 -8 901.41 58.69 12 -8 -10 921.11 59.39 -8 10 -12 965.50 61.59 -10 12 10 1916.11 107.79 -12 10 10 1914.21 108.69 -10 10 12 1837.02 108.39 -12 -10 10 1715.83 103.69 -10 -12 10 1846.02 103.19 -10 -10 12 1840.02 104.99 10 -12 -10 1823.92 106.59 10 -10 -12 1683.73 106.19 12 -10 -10 1759.92 106.59 -12 0 12 2954.20 155.18 0 -12 12 2625.04 151.08 0 12 -12 2688.33 148.99 0 12 12 2720.73 150.28 12 0 -12 2649.43 151.98 -12 12 0 2652.73 151.28 0 -12 -12 2673.13 151.88 -2 12 12 1749.43 99.19 -2 -12 -12 1662.93 99.69 -12 12 2 1726.53 100.19 12 2 -12 1606.84 99.09 2 12 -12 1717.03 96.19 -12 2 12 1788.02 103.09 -12 -2 12 1786.22 102.09 -12 12 -2 1639.34 98.79 -2 -12 12 1790.72 99.39 2 -12 -12 1732.43 100.39 12 -2 -12 1717.03 100.79 -2 12 -12 1713.23 98.19 4 12 -12 511.85 33.20 12 4 -12 505.55 36.80 -4 12 12 555.44 38.70 -12 4 12 596.14 43.00 -12 12 4 583.64 39.70 -4 -12 -12 561.74 38.80 -4 12 -12 530.15 38.10 4 -12 -12 490.65 38.90 -12 -4 12 516.65 39.80 12 -4 -12 484.25 38.80 -4 -12 12 556.64 37.50 -12 12 6 307.47 27.60 12 6 -12 248.48 23.20 6 12 -12 257.67 19.30 -12 6 12 262.87 29.10 -6 -12 -12 310.47 27.00 -6 12 12 281.57 27.00 -12 -12 6 259.97 20.50 12 -6 -12 280.47 27.40 -6 12 -12 250.97 26.90 6 -12 -12 285.37 27.00 12 -12 -6 258.17 26.10 -12 -6 12 310.47 27.10 -6 -12 12 255.27 25.00 -8 -12 -12 841.92 55.29 -8 12 12 842.52 56.49 -12 12 8 853.71 56.79 -12 8 12 906.21 59.39 -8 -12 12 770.22 52.99 12 -8 -12 811.12 56.49 -8 12 -12 835.92 56.89 -12 -12 8 843.82 51.19 -12 -8 12 807.62 54.59 8 -12 -12 796.42 55.59 12 -12 -8 919.21 55.79 -12 12 10 1413.36 85.79 -10 12 12 1370.06 85.19 -12 10 12 1371.86 86.79 -10 -12 12 1346.57 81.69 -12 -12 10 1361.66 80.59 10 -12 -12 1359.56 84.09 12 -12 -10 1416.46 84.29 -10 12 -12 1446.56 87.19 -12 -10 12 1359.86 82.49 12 -10 -12 1321.47 84.39 -12 12 12 1004.50 68.59 -12 -12 12 1040.80 64.19 12 -12 -12 1029.40 67.19 1 -13 1 1916.81 106.29 -1 -1 -13 2120.39 112.39 1 -1 13 1833.52 111.39 1 1 -13 1938.11 111.59 -1 1 13 2050.29 112.49 -1 -1 13 2017.50 112.19 1 1 13 1976.40 111.89 1 -1 -13 1922.21 111.69 1 -13 -1 1892.61 106.59 -3 -1 -13 305.97 25.80 -1 -13 -3 292.47 19.00 3 1 -13 218.98 23.90 3 -1 13 248.68 24.20 -3 1 13 309.57 25.40 3 -1 -13 297.67 25.00 -3 1 -13 307.77 25.60 -1 -13 3 310.57 18.20 1 -13 -3 266.97 19.90 -3 -1 13 338.97 25.90 3 1 13 250.07 24.10 -1 -13 -5 11.60 5.40 -5 -1 -13 9.30 8.00 5 1 -13 6.60 7.60 -5 1 13 17.60 8.20 5 -1 -13 9.10 7.90 -5 1 -13 12.20 8.50 1 -13 -5 25.20 6.30 -1 -13 5 20.20 5.20 -5 -1 13 5.40 7.80 -1 -13 -7 426.76 28.60 -1 13 7 415.76 26.60 -13 7 1 350.36 30.10 -7 -1 -13 423.76 34.20 -7 1 13 385.56 32.70 7 1 -13 379.36 31.40 -1 -13 7 437.36 27.70 -1 13 -7 389.06 24.60 1 -13 -7 409.86 28.90 7 -1 -13 385.66 31.70 -7 1 -13 438.46 34.00 -7 -1 13 424.86 33.00 -9 1 13 1431.96 81.99 9 1 -13 1267.47 78.69 1 -13 9 1289.77 76.79 -13 9 1 1298.97 78.59 -1 13 9 1291.67 75.59 1 13 -9 1327.17 72.39 -1 -13 -9 1332.37 77.19 -1 -13 9 1278.87 76.19 -9 -1 13 1352.26 81.09 9 -1 -13 1303.77 79.39 -1 13 -9 1346.97 74.39 1 -13 -9 1356.46 77.79 11 1 -13 1899.71 110.49 -11 1 13 1978.90 113.39 -13 11 1 1901.91 110.29 -1 13 11 1908.41 108.09 1 13 -11 1902.71 105.59 1 -13 11 1809.72 108.89 -1 -13 -11 2035.00 110.19 -13 11 -1 1865.81 109.79 -1 -13 11 1911.71 108.89 1 -13 -11 1886.01 109.89 -1 13 -11 1953.20 107.19 11 -1 -13 1877.61 110.99 -11 -1 13 1975.60 113.09 1 -3 13 289.77 25.50 -3 13 1 301.37 18.50 -1 -3 -13 292.57 25.20 1 3 -13 280.87 24.30 -1 3 13 343.67 25.80 -13 1 3 237.68 22.70 -1 -3 13 298.77 25.50 1 3 13 298.57 24.90 3 -13 -1 246.88 20.10 1 -3 -13 324.87 25.90 -1 3 -13 329.97 25.70 -3 13 3 7.60 4.20 -13 3 3 7.60 6.40 -3 3 13 1.20 7.10 3 3 -13 9.90 7.00 3 -3 13 -3.70 6.20 -3 -3 -13 0.60 7.10 -3 13 -3 3.30 3.80 3 -3 -13 6.10 6.20 3 -13 -3 2.80 4.60 -3 13 -3 11.80 3.70 3 3 13 9.90 6.80 -3 -3 13 2.00 6.60 -3 3 -13 2.00 7.00 -3 13 5 146.49 14.30 -13 5 3 160.08 17.80 -3 -13 -5 154.08 13.60 5 3 -13 152.08 18.50 -5 -3 -13 128.29 17.00 -5 3 13 148.49 17.80 -3 -13 5 148.79 12.00 3 -13 -5 163.38 16.00 5 -3 -13 138.09 16.70 -3 13 -5 182.18 14.10 -5 3 -13 199.38 21.40 -5 -3 13 114.89 15.70 -3 13 -5 187.58 12.90 -7 -3 -13 -3.10 8.40 -3 -13 -7 -3.40 5.30 -13 7 3 5.10 7.20 -7 3 13 8.20 8.10 7 3 -13 -16.30 5.80 -3 13 7 3.20 5.90 -7 3 -13 5.50 9.00 -3 13 -7 0.70 5.80 -3 -13 7 1.60 4.80 -7 -3 13 -7.60 6.90 3 -13 -7 2.70 6.50 7 -3 -13 0.00 6.90 -13 9 3 235.78 24.60 -3 13 9 247.98 22.70 -3 -13 -9 229.88 22.20 9 3 -13 264.17 23.70 -9 3 13 273.67 26.70 9 -3 -13 264.47 25.10 3 -13 -9 228.38 23.50 -3 -13 9 272.47 21.40 -3 13 -9 237.48 21.40 -9 -3 13 270.47 26.60 3 13 -11 657.23 38.50 -11 3 13 735.83 49.10 -3 13 11 670.53 44.30 -3 -13 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88.99 -3 5 -15 1456.95 88.49 -3 -5 15 1523.75 89.09 5 -15 -3 1522.75 85.09 -5 15 -3 1457.05 82.39 -15 -3 5 1496.85 86.79 -15 5 5 2617.74 144.69 -5 5 15 2576.34 145.19 -5 -5 -15 2549.74 144.99 5 5 -15 2574.94 143.29 -5 15 5 2640.34 139.79 -15 -5 5 2425.76 141.39 -5 15 -5 2638.14 139.49 -5 5 -15 2551.74 144.99 5 -15 -5 2460.85 140.89 -5 15 -5 2396.36 137.99 -5 -5 15 2645.54 144.89 5 -5 -15 2423.06 144.29 -5 -15 -7 1923.81 103.89 7 5 -15 1806.52 107.19 -15 7 5 1926.21 109.59 -7 -5 -15 1889.81 110.49 -5 15 7 1664.43 104.39 -7 5 15 1958.30 110.59 -5 15 -7 1873.51 104.39 -15 -7 5 1746.73 104.99 5 -15 -7 1856.31 106.29 7 -5 -15 1819.82 108.99 -7 -5 15 1937.11 109.79 -7 5 -15 1947.71 111.29 -5 -15 7 1877.11 102.29 -5 15 9 431.66 35.20 -5 -15 -9 515.75 35.50 -15 9 5 532.35 39.80 9 5 -15 508.75 36.60 -9 5 15 514.55 40.70 -9 -5 -15 499.05 41.20 -9 -5 15 498.05 39.50 9 -5 -15 514.75 39.30 5 -15 -9 480.25 36.70 -5 -15 9 472.75 33.40 -9 5 -15 467.35 41.80 -5 15 -9 534.55 35.10 -11 5 15 89.39 16.20 -5 15 11 65.49 13.10 -5 -15 -11 80.99 12.80 -15 11 5 70.79 13.70 11 5 -15 97.49 14.00 -11 5 -15 75.29 17.00 11 -5 -15 78.09 14.50 -5 15 -11 72.09 12.50 -5 -15 11 71.09 11.80 -11 -5 15 72.19 14.80 5 -15 -11 87.09 14.30 -13 5 15 256.27 31.20 -5 -15 -13 273.37 28.00 -15 13 5 283.37 29.00 13 5 -15 286.47 25.40 -5 15 13 292.97 28.20 13 -5 -15 304.47 30.00 -5 -15 13 284.57 26.50 -5 15 -13 233.48 25.60 5 -15 -13 257.77 28.40 -13 -5 15 272.27 29.80 1 7 -15 97.59 14.20 -1 -7 -15 71.59 14.10 -1 7 15 95.19 14.90 1 -7 15 102.39 14.80 -7 15 1 81.69 11.10 -15 1 7 85.19 14.40 -1 -7 15 77.49 14.30 1 7 15 80.69 13.70 1 -7 -15 85.99 14.70 -7 15 -1 60.89 9.90 -15 -1 7 88.69 13.30 -1 7 -15 83.29 13.70 -7 15 3 897.31 54.59 -15 3 7 904.21 58.79 3 -7 15 850.91 58.19 -3 7 15 965.70 59.59 3 7 -15 881.41 57.09 -3 -7 -15 894.01 59.19 -3 7 -15 906.61 58.69 -3 -7 15 902.31 58.69 7 -15 -3 835.02 54.99 3 -7 -15 913.11 58.99 -7 15 -3 911.41 53.59 -15 -3 7 945.21 57.29 -5 -7 -15 1895.11 109.49 5 7 -15 1803.82 106.39 -15 5 7 1909.71 109.69 -7 15 5 1884.71 105.29 -5 7 15 1917.61 109.59 -7 15 -5 1784.82 103.29 5 -7 -15 1827.72 108.99 7 -15 -5 1900.61 106.19 -15 -5 7 1760.92 106.09 -5 7 -15 1851.71 109.19 -5 -7 15 1876.41 108.49 7 7 -15 1488.85 87.89 -15 7 7 1652.13 92.19 -7 15 7 1551.64 87.89 -7 -7 -15 1565.54 92.19 -7 7 15 1480.05 91.79 -7 -7 15 1539.35 90.59 7 -15 -7 1444.36 88.19 -7 15 -7 1543.35 88.09 7 -7 -15 1420.36 90.59 -15 -7 7 1404.26 87.09 -7 -15 7 1483.75 83.39 -7 7 -15 1490.75 92.09 -9 -7 -15 377.96 36.00 -9 7 15 368.06 35.50 -7 -15 -9 400.26 30.20 9 7 -15 387.36 30.50 -15 9 7 396.46 34.60 -7 15 9 373.06 31.50 -15 -9 7 375.86 28.90 7 -15 -9 393.76 31.90 -7 -15 9 379.76 27.70 -7 15 -9 392.66 31.80 -9 -7 15 398.16 33.70 9 -7 -15 304.87 32.70 -9 7 -15 377.66 37.20 11 7 -15 24.10 8.90 -15 11 7 20.50 11.50 -7 15 11 13.00 10.40 -7 -15 -11 38.60 11.50 -11 7 15 33.30 13.40 -11 -7 -15 37.00 14.00 -15 -11 7 23.20 7.50 11 -7 -15 22.60 10.90 -7 15 -11 48.60 11.90 7 -15 -11 36.70 11.30 -11 7 -15 32.30 15.20 -7 -15 11 28.40 9.30 -11 -7 15 30.10 11.50 -7 15 13 98.29 16.40 13 7 -15 131.59 15.90 -15 13 7 128.59 18.80 -13 7 15 110.69 19.30 -7 -15 -13 115.49 16.90 -13 -7 15 114.69 17.70 -15 -13 7 149.88 16.30 -7 -15 13 125.89 16.50 13 -7 -15 130.69 18.90 -7 15 -13 122.89 17.30 7 -15 -13 114.39 17.40 1 9 -15 75.09 13.40 -1 9 15 73.29 13.90 -15 1 9 100.39 15.90 -1 -9 -15 95.89 15.60 1 -9 15 77.79 14.90 -9 15 1 117.69 13.60 -1 9 -15 96.29 14.40 -1 -9 15 84.29 14.80 -15 -1 9 90.59 14.50 1 -9 -15 87.19 15.20 -9 15 -1 107.49 13.00 1 9 15 91.79 14.50 -9 15 3 57.59 11.30 -15 3 9 58.19 13.70 -3 9 15 49.50 12.90 -3 -9 -15 90.69 15.10 3 9 -15 62.49 12.00 -9 15 -3 62.59 10.50 9 -15 -3 55.99 11.50 -3 -9 15 66.09 13.50 3 -9 -15 64.59 13.40 -3 9 -15 63.69 13.00 -15 -3 9 57.79 12.30 -15 5 9 520.75 40.70 -5 9 15 528.85 40.30 5 9 -15 497.85 36.00 -9 15 5 516.95 37.10 -5 -9 -15 508.65 40.20 15 -5 -9 572.74 39.40 -5 -9 15 507.35 38.90 -5 9 -15 459.15 39.10 9 -15 -5 484.15 36.60 -9 15 -5 480.75 34.20 5 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316.67 34.20 -22 4 2 260.27 29.50 -4 -2 -22 297.77 35.70 -4 -2 22 320.57 35.50 2 -22 -4 282.17 24.90 4 -2 -22 332.67 35.00 -4 2 -22 296.07 36.80 -6 -2 -22 179.38 25.90 -6 2 22 166.28 24.10 -22 6 2 124.19 19.50 6 2 -22 170.98 22.40 -2 -22 -6 184.98 19.80 2 -22 -6 164.68 20.20 6 -2 -22 156.28 22.50 -6 -2 22 168.38 23.60 -6 2 -22 169.58 24.20 -22 8 2 269.27 31.10 8 2 -22 305.87 34.20 -2 -22 -8 293.37 27.00 -8 2 22 315.47 36.50 -8 -2 -22 377.06 39.30 -8 2 -22 304.27 38.00 8 -2 -22 262.37 33.60 2 -22 -8 331.07 28.50 -8 -2 22 324.57 36.50 -2 -22 -10 626.24 44.40 -10 2 22 657.83 53.79 -22 10 2 612.64 48.10 10 2 -22 651.73 49.60 -10 -2 -22 615.84 54.69 2 -22 -10 639.14 45.50 10 -2 -22 600.54 50.69 -10 -2 22 554.44 52.39 -10 2 -22 636.24 54.79 -22 12 2 662.03 52.09 -2 -22 -12 693.63 50.19 -12 -2 -22 680.13 58.99 -12 2 22 673.13 57.79 12 2 -22 743.43 54.09 -12 2 -22 653.63 60.59 2 -22 -12 721.43 50.69 -22 12 -2 723.43 52.59 12 -2 -22 658.13 53.29 -12 -2 22 697.93 57.39 -22 14 2 244.78 28.90 -2 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45.30 0 -4 -22 539.65 45.30 0 -4 22 557.34 45.50 -22 2 4 295.07 29.90 2 4 -22 334.17 34.30 -2 -4 -22 303.67 35.10 -2 4 22 344.97 35.20 2 -4 22 307.87 35.30 4 -22 -2 246.78 24.40 2 -4 -22 306.67 34.30 -22 -2 4 230.58 27.60 -2 4 -22 298.77 34.10 2 4 22 374.06 34.10 -2 -4 22 327.37 34.10 -4 -22 -4 47.40 8.60 -22 4 4 20.20 11.40 -4 4 22 56.19 16.00 4 4 -22 58.99 14.90 -4 -4 -22 48.20 16.30 4 -4 -22 35.30 15.30 -4 4 -22 61.19 17.40 4 -22 -4 28.40 9.70 -22 -4 4 28.00 10.60 -4 -4 22 62.29 16.50 -4 -22 -6 18.80 8.00 -6 -4 -22 11.50 13.50 6 4 -22 2.60 11.20 -22 6 4 3.20 9.50 -6 4 22 13.10 12.20 4 -22 -6 9.70 8.70 -6 4 -22 6.50 13.40 6 -4 -22 3.80 11.70 -6 -4 22 7.70 13.60 8 4 -22 45.20 14.40 -4 -22 -8 79.19 12.40 -22 8 4 43.70 13.90 -8 4 22 61.89 16.90 -8 -4 -22 69.29 18.90 8 -4 -22 37.50 15.10 -4 -22 8 61.19 10.60 -8 -4 22 57.19 16.50 4 -22 -8 55.69 12.50 -8 4 -22 83.39 18.60 -10 -4 -22 230.88 30.30 10 4 -22 197.78 24.90 -4 -22 -10 257.57 26.10 -10 4 22 183.98 27.40 -22 10 4 161.88 23.50 10 -4 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8.80 4 -22 -18 -0.90 13.60 18 -4 -22 19.70 14.50 -18 -4 22 9.10 16.60 -18 4 -22 -7.70 17.90 -4 -22 18 11.20 13.00 -4 22 20 101.69 18.50 -20 -4 -22 71.59 23.30 -4 -22 -20 77.49 21.50 -22 20 4 105.19 20.10 20 4 -22 113.89 19.80 -4 -22 20 62.09 17.00 -20 4 -22 94.29 25.70 -4 22 -20 100.29 16.10 -20 -4 22 92.99 23.70 -22 20 -4 60.59 14.80 4 -22 -20 61.19 19.00 20 -4 -22 70.49 18.30 0 -6 -22 392.76 38.00 0 -6 22 339.57 36.00 0 6 -22 316.97 35.10 -22 0 6 326.97 31.90 0 6 22 355.06 34.70 -2 -6 -22 203.98 26.30 2 6 -22 156.18 21.60 2 -6 22 156.98 22.50 -22 2 6 137.99 20.50 -2 6 22 156.58 22.20 2 6 22 171.28 22.50 -22 -2 6 121.89 19.10 6 -22 -2 163.88 19.80 -2 6 -22 195.98 24.40 2 -6 -22 172.18 23.50 -2 -6 22 157.78 22.30 -4 -6 -22 20.60 13.10 -22 4 6 21.80 11.70 -4 6 22 14.60 13.10 4 6 -22 19.50 12.60 -4 6 -22 9.50 12.40 4 -6 -22 22.10 13.40 -22 -4 6 3.90 8.70 -4 -6 22 19.10 12.20 6 -22 -4 7.30 8.20 -22 6 6 6.60 10.80 -6 6 22 7.00 11.70 6 6 -22 -8.60 9.20 -6 -22 -6 2.20 6.50 -6 -6 -22 -8.40 11.50 6 -22 -6 3.60 8.20 -6 6 -22 -9.90 11.40 -22 -6 6 -1.40 8.50 -6 -6 22 -8.70 11.10 6 -6 -22 10.60 12.60 -8 -6 -22 41.60 15.90 -6 22 8 34.10 8.50 -6 -22 -8 35.60 10.70 8 6 -22 23.50 13.40 -22 8 6 21.70 12.00 -8 6 22 21.40 14.70 -8 -6 22 1.30 13.30 -22 -8 6 13.50 9.40 8 -6 -22 25.90 13.70 -8 6 -22 38.50 16.40 -6 -22 8 24.50 8.60 6 -22 -8 14.20 10.30 -10 6 22 116.69 23.50 -22 10 6 113.69 20.70 10 6 -22 137.79 20.70 -10 -6 -22 177.28 26.90 -6 -22 -10 163.28 18.50 -6 22 10 197.58 20.60 -6 -22 10 187.68 21.60 6 -22 -10 160.58 20.20 -10 -6 22 128.09 23.10 -22 -10 6 138.59 18.10 -10 6 -22 155.38 25.70 10 -6 -22 144.89 23.10 -22 12 6 206.98 25.80 -6 22 12 192.58 24.80 -6 -22 -12 202.78 23.50 12 6 -22 262.47 30.60 -12 6 22 157.38 27.10 -12 -6 -22 202.48 30.00 -6 22 -12 227.68 18.20 -22 -12 6 262.27 25.30 -6 22 -12 238.88 21.30 6 -22 -12 177.68 22.60 -6 -22 12 252.27 26.20 -12 -6 22 170.58 26.90 12 -6 -22 168.18 25.40 -12 6 -22 213.28 30.80 -14 6 22 30.90 17.50 -14 -6 -22 44.10 20.20 -6 22 14 17.60 12.40 -6 -22 -14 40.90 14.70 14 6 -22 8.50 12.00 -22 14 6 -9.50 11.70 -22 -14 6 4.90 9.40 -14 -6 22 34.90 16.30 -6 22 -14 34.30 10.20 6 -22 -14 38.90 14.50 -14 6 -22 41.30 20.80 -6 -22 14 23.20 12.30 -6 22 -14 13.40 6.80 14 -6 -22 45.00 15.80 16 6 -22 13.10 11.40 -22 16 6 0.80 12.40 -16 -6 -22 -21.80 17.40 -6 -22 -16 7.30 13.80 -6 22 16 5.00 11.70 16 -6 -22 9.80 14.70 -22 16 -6 10.10 11.10 -16 6 -22 -2.40 17.30 -6 -22 16 -3.30 11.80 -6 22 -16 5.50 10.10 6 -22 -16 29.00 14.70 -16 -6 22 5.80 14.40 -22 -16 6 17.60 9.40 18 6 -22 11.70 12.60 -6 -22 -18 10.00 14.40 -22 18 6 4.20 14.20 -18 -6 -22 10.80 19.50 -6 22 18 0.00 12.60 -18 6 -22 36.10 19.50 -18 -6 22 -16.10 13.50 -6 22 -18 -3.70 11.50 -22 -18 6 -14.80 7.10 6 -22 -18 -10.90 13.00 18 -6 -22 4.80 13.00 -22 18 -6 2.20 10.50 -6 -22 18 -11.20 13.00 -6 22 20 28.50 14.50 -20 -6 -22 60.09 21.40 -22 20 6 43.00 16.60 -6 -22 -20 53.99 19.90 -22 -20 6 40.30 10.80 -22 20 -6 41.00 12.20 -20 -6 22 63.79 21.50 -6 22 -20 47.80 15.00 -6 -22 20 70.79 19.00 6 -22 -20 38.00 17.30 -20 6 -22 67.99 24.70 20 -6 -22 27.20 16.30 0 8 22 491.75 43.70 -8 22 0 497.05 32.40 0 -8 -22 483.75 45.10 -22 0 8 538.45 41.90 0 -8 22 516.65 44.40 0 8 -22 500.25 42.60 -8 22 2 320.77 24.50 -22 2 8 315.67 33.80 2 -8 22 368.16 35.50 -2 8 22 315.47 34.90 2 8 -22 327.97 34.20 -2 -8 -22 329.17 36.70 -22 -2 8 339.57 32.70 2 8 22 280.27 35.20 -8 22 -2 294.67 23.00 2 -8 -22 296.57 36.00 -8 22 -2 360.56 24.80 -2 -8 22 378.56 37.10 -2 8 -22 303.17 35.20 -22 4 8 63.89 15.90 -8 22 4 60.69 10.80 4 8 -22 66.69 16.10 -4 -8 -22 45.30 17.00 -4 8 22 59.39 16.10 -8 22 -4 61.99 8.80 -4 -8 22 85.09 17.10 8 -22 -4 56.69 12.60 4 -8 -22 66.09 16.70 -22 -4 8 46.10 13.00 -4 8 -22 58.69 17.20 -8 22 -4 68.79 10.30 -6 8 22 18.70 14.30 -22 6 8 -1.40 8.20 -8 -22 -6 34.70 8.80 -6 -8 -22 12.00 14.70 6 8 -22 40.00 14.10 -8 22 6 23.30 9.30 6 -8 -22 15.20 13.50 -6 8 -22 23.50 14.60 8 -22 -6 3.30 8.10 -6 -8 22 27.80 15.60 -8 22 -6 31.60 7.60 -22 -6 8 -0.20 9.30 -8 22 -6 41.70 9.30 8 8 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14 8 -22 93.39 16.30 -8 22 14 71.09 15.60 -14 -8 -22 86.49 23.10 -22 -14 8 86.89 14.60 -8 22 -14 94.69 16.30 -14 -8 22 72.39 20.10 8 -22 -14 59.29 17.30 14 -8 -22 78.09 18.60 -14 8 -22 42.90 21.20 -8 -22 14 72.29 15.80 -8 22 16 4.00 12.10 -8 -22 -16 -2.70 13.40 -16 -8 -22 6.00 18.70 -22 16 8 8.00 14.40 -16 8 22 -4.10 15.80 16 8 -22 -2.40 10.60 -16 -8 22 -20.90 12.80 8 -22 -16 -0.80 12.80 -16 8 -22 -8.20 16.50 -8 22 -16 4.10 11.50 -22 -16 8 2.90 9.50 16 -8 -22 -4.30 13.10 -8 -22 16 -11.70 12.00 18 8 -22 0.10 11.00 -8 22 18 -8.70 12.30 -22 18 8 5.10 15.00 -18 -8 -22 17.40 20.00 -8 -22 -18 20.10 16.10 -22 -18 8 0.90 9.40 -18 8 -22 -0.30 18.70 -8 -22 18 -0.40 12.50 18 -8 -22 -7.70 12.70 8 -22 -18 7.60 14.50 -8 22 -18 -10.60 13.00 -22 18 -8 -2.10 9.40 -18 -8 22 -6.50 15.10 -22 20 8 79.69 19.90 -8 -22 -20 86.79 22.70 -8 22 20 81.39 19.60 -20 -8 -22 67.39 23.00 -8 22 -20 79.19 18.70 -20 -8 22 64.79 21.00 -8 -22 20 64.09 19.00 8 -22 -20 47.40 19.30 -20 8 -22 52.69 25.30 -22 20 -8 93.79 16.70 -22 -20 8 92.09 14.20 20 -8 -22 73.59 19.20 -22 0 10 841.42 58.69 -10 22 0 834.62 50.89 0 10 -22 812.22 58.69 0 10 22 737.33 58.49 0 -10 -22 791.72 61.19 0 -10 22 786.62 60.09 -2 10 22 638.04 49.90 2 10 -22 609.24 48.00 -22 2 10 645.94 49.40 -2 -10 -22 586.84 50.89 -10 22 2 594.84 41.10 2 -10 22 621.24 50.49 -2 -10 22 642.74 50.99 2 -10 -22 518.65 49.30 -22 -2 10 643.84 47.90 -10 22 -2 604.74 40.30 -2 10 -22 580.74 49.20 4 10 -22 207.98 25.00 -4 10 22 206.78 26.10 -4 -10 -22 214.28 28.10 -22 4 10 179.48 24.50 -10 22 4 262.67 24.80 4 -10 -22 272.67 33.70 -22 -4 10 221.08 28.20 -4 10 -22 199.48 27.00 -4 -10 22 198.38 26.20 -10 22 -4 264.77 22.30 -6 10 22 175.88 24.20 6 10 -22 162.78 21.10 -22 6 10 161.38 23.10 -10 22 6 144.39 18.00 -6 -10 -22 140.19 24.10 -6 10 -22 142.89 23.50 -10 22 -6 211.48 24.00 -22 -6 10 116.29 18.70 -10 22 -6 137.69 15.20 -6 -10 22 111.59 21.80 6 -10 -22 134.99 23.10 10 -22 -6 163.68 19.90 -8 10 22 344.97 40.70 8 10 -22 320.37 33.60 -10 22 8 377.46 33.00 -10 -22 -8 349.27 31.10 -8 -10 -22 360.56 43.20 -22 8 10 369.26 39.60 -10 22 -8 338.77 28.10 8 -10 -22 391.16 40.10 10 -22 -8 417.06 35.20 -10 -22 8 372.06 27.30 -22 -8 10 354.46 34.40 -10 22 -8 395.56 34.10 -8 -10 22 377.46 40.60 -8 10 -22 405.56 43.50 -10 10 22 673.33 58.89 -10 -10 -22 721.73 61.69 10 10 -22 737.53 52.59 -10 22 10 725.63 51.09 -10 -22 -10 756.42 51.19 -22 10 10 798.02 60.29 -10 22 -10 758.92 47.20 -10 -10 22 676.43 57.49 -10 10 -22 719.43 61.99 -10 -22 10 701.93 47.30 -22 -10 10 700.03 52.39 10 -22 -10 800.72 54.89 -10 22 -10 741.43 51.99 10 -10 -22 713.83 57.49 -10 22 12 702.23 51.59 -12 -10 -22 622.54 60.39 12 10 -22 782.92 51.59 -12 10 22 668.73 58.99 -10 -22 -12 702.83 52.09 -22 12 10 786.22 59.29 -10 22 -12 754.02 46.60 -10 -22 12 675.73 49.20 -12 10 -22 754.12 65.39 -12 -10 22 674.23 58.79 -22 -12 10 695.23 50.99 10 -22 -12 762.32 55.39 12 -10 -22 754.72 57.59 -10 22 -12 653.23 50.79 -10 22 14 198.48 24.20 14 10 -22 282.47 28.10 -14 10 22 220.58 29.90 -22 14 10 206.18 28.70 -14 -10 -22 180.48 30.00 -10 -22 -14 197.68 25.30 -14 -10 22 162.68 26.90 -10 -22 14 269.97 29.30 -10 22 -14 173.48 22.60 -14 10 -22 187.68 32.80 10 -22 -14 288.27 34.00 14 -10 -22 194.28 26.80 -22 -14 10 259.07 28.00 -16 10 22 23.30 18.00 -10 -22 -16 18.50 15.70 -22 16 10 39.70 17.00 -10 22 16 22.40 14.80 -16 -10 -22 46.20 21.60 16 10 -22 52.19 13.70 -16 -10 22 41.00 18.60 -16 10 -22 44.30 22.80 -10 22 -16 33.60 15.00 10 -22 -16 30.50 15.80 16 -10 -22 37.20 16.90 -22 -16 10 50.29 12.50 -10 -22 16 26.20 14.00 -18 -10 -22 34.00 18.90 -22 18 10 29.00 16.50 -10 -22 -18 63.09 18.90 -10 22 18 37.10 17.30 -10 -22 18 49.00 16.30 18 -10 -22 60.99 18.60 -18 -10 22 33.50 17.90 -22 -18 10 52.89 13.50 -10 22 -18 27.50 16.10 -18 10 -22 57.29 24.60 10 -22 -18 52.39 17.90 -10 22 20 142.59 23.60 -10 -22 -20 95.19 24.10 -20 10 22 106.89 25.80 -22 20 10 171.68 26.50 -20 -10 -22 135.99 28.10 -20 -10 22 146.49 26.60 -10 -22 20 150.88 24.00 -10 22 -20 125.29 22.90 10 -22 -20 131.79 24.20 -22 20 -10 239.88 27.50 20 -10 -22 204.58 28.00 -22 -20 10 159.58 19.30 -20 10 -22 122.69 27.90 -22 0 12 1026.70 65.49 0 -12 -22 834.52 64.69 0 -12 22 853.61 64.19 0 12 -22 769.82 60.89 0 12 22 830.42 62.99 -12 22 0 926.91 56.59 -2 -12 -22 605.04 52.59 -2 12 22 537.05 49.90 2 12 -22 678.63 49.40 -12 22 2 673.13 45.10 -22 2 12 651.33 52.69 -2 12 -22 651.33 51.39 -12 22 -2 659.23 44.20 -22 -2 12 682.83 51.49 -2 -12 22 625.54 52.09 2 -12 -22 592.84 52.39 4 12 -22 281.87 32.60 -4 12 22 372.26 38.30 -4 -12 -22 341.97 39.60 -22 4 12 297.67 35.90 -12 22 4 292.07 29.50 4 -12 -22 297.67 38.00 -4 -12 22 332.07 37.70 -22 -4 12 342.37 35.80 -12 22 -4 297.67 27.20 -4 12 -22 304.67 38.10 -12 22 6 225.48 26.90 6 12 -22 280.37 29.10 -6 12 22 170.18 25.10 -6 -12 -22 206.98 27.90 -22 6 12 161.98 26.20 -6 -12 22 201.58 27.10 6 -12 -22 184.58 26.20 -22 -6 12 265.87 31.10 -6 12 -22 199.08 27.90 -12 22 -6 203.98 22.80 -22 8 12 416.66 43.70 -8 12 22 359.16 43.60 -8 -12 -22 352.36 43.90 8 12 -22 416.76 36.20 -12 22 8 414.46 36.80 -12 22 -8 439.46 40.00 -22 -8 12 371.26 38.10 -12 -22 8 384.96 29.40 12 -22 -8 478.55 39.70 -12 22 -8 423.86 31.90 8 -12 -22 521.85 44.70 -8 -12 22 402.66 42.90 -8 12 -22 402.26 45.00 -12 -22 -10 652.73 49.50 -10 12 22 656.53 57.29 10 12 -22 842.52 50.99 -12 22 10 700.33 51.69 -10 -12 -22 682.03 58.39 -22 10 12 764.82 59.69 12 -22 -10 813.42 54.29 10 -12 -22 666.23 56.29 -10 12 -22 703.93 61.49 -12 22 -10 633.54 52.99 -22 -10 12 645.54 51.49 -10 -12 22 599.04 55.39 -12 -22 10 651.43 45.60 -12 22 -10 702.83 45.80 12 12 -22 737.53 47.50 -12 12 22 551.04 54.49 -12 -22 -12 622.24 49.20 -22 12 12 630.94 56.59 -12 -12 -22 679.53 59.29 -12 22 12 514.05 48.80 -12 -22 12 595.24 44.80 -22 -12 12 671.13 49.30 -12 -12 22 622.94 54.29 -12 22 -12 635.74 43.60 12 -22 -12 764.72 52.99 12 -12 -22 683.23 55.49 -12 22 -12 598.64 50.79 -12 12 -22 531.45 58.99 -22 14 12 164.78 26.60 -12 22 14 215.68 25.80 -14 12 22 181.28 30.20 -14 -12 -22 196.18 30.50 -12 -22 -14 198.38 24.80 12 -22 -14 218.78 27.00 -12 -22 14 262.17 28.60 -12 22 -14 286.57 34.70 14 -12 -22 181.48 27.20 -14 12 -22 209.68 32.60 -22 -14 12 191.88 24.00 -14 -12 22 164.88 25.70 -22 16 12 64.99 19.10 -16 12 22 54.69 21.20 -12 -22 -16 76.79 19.10 -12 22 16 43.80 16.10 -16 -12 -22 52.49 20.80 -16 12 -22 24.20 21.70 12 -22 -16 49.10 16.90 -12 -22 16 33.00 14.80 16 -12 -22 63.99 18.80 -16 -12 22 28.50 17.00 -22 -16 12 47.60 13.60 -12 22 -16 38.30 17.00 -18 -12 -22 34.10 21.00 -12 22 18 14.10 15.70 -12 -22 -18 61.59 20.80 -22 18 12 42.10 18.70 18 -12 -22 69.39 18.50 -18 -12 22 53.59 18.80 -22 -18 12 66.49 15.30 -12 -22 18 28.70 15.00 -12 22 -18 45.10 17.90 12 -22 -18 38.20 16.60 -18 12 -22 90.09 25.70 -12 22 20 109.19 22.40 -20 12 22 119.79 26.30 -20 -12 -22 104.69 26.50 -12 -22 -20 122.89 25.40 -22 20 12 100.59 23.40 -12 22 -20 95.19 22.70 12 -22 -20 125.99 24.00 -20 12 -22 101.59 29.80 -12 -22 20 102.39 22.80 20 -12 -22 177.48 26.40 -22 -20 12 93.09 17.90 -20 -12 22 89.69 23.30 0 -14 22 230.38 30.80 -22 0 14 437.86 39.90 -14 22 0 340.77 31.20 0 14 -22 287.37 33.50 0 14 22 284.97 34.60 0 -14 -22 358.36 38.60 -2 -14 -22 194.68 26.90 -22 2 14 177.68 26.90 -2 14 22 166.98 23.80 -14 22 2 163.48 20.90 2 14 -22 158.38 21.30 -2 -14 22 171.98 24.20 -22 -2 14 199.08 26.40 -2 14 -22 167.48 23.80 2 -14 -22 195.18 27.20 -14 22 -2 194.58 24.30 -4 -14 -22 53.29 18.80 -22 4 14 50.79 17.60 -14 22 4 38.90 14.00 4 14 -22 37.30 13.20 -4 14 22 34.90 16.40 -14 22 -4 37.90 11.70 -4 14 -22 38.60 16.00 -4 -14 22 29.00 16.10 -22 -4 14 48.80 15.20 4 -14 -22 37.60 17.00 -6 -14 -22 9.50 16.30 6 14 -22 26.80 12.00 -6 14 22 7.30 15.50 -14 22 6 31.70 13.00 6 -14 -22 5.10 15.10 -6 -14 22 21.30 14.60 -14 22 -6 24.00 10.80 -6 14 -22 28.60 16.40 -22 -6 14 32.30 14.20 -14 -22 6 17.50 7.10 -8 -14 -22 82.39 20.90 8 14 -22 64.19 14.30 -14 22 8 103.29 18.30 -8 14 22 54.69 17.50 -8 -14 22 52.49 18.70 -14 -22 8 98.69 12.20 -22 -8 14 60.99 16.90 -14 22 -8 72.69 13.60 8 -14 -22 70.79 18.80 14 -22 -8 102.99 19.60 -8 14 -22 61.59 19.60 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22 -5.50 17.80 -22 0 18 88.89 21.40 0 -18 -22 105.49 21.80 -18 22 0 66.59 15.50 0 18 -22 76.59 15.50 2 18 -22 45.60 12.00 -2 18 22 16.40 13.90 -22 2 18 29.20 16.10 -2 -18 -22 38.30 17.60 -18 22 2 17.50 12.80 -18 22 -2 9.20 11.50 -2 -18 22 44.00 17.20 -2 18 -22 29.60 13.50 2 -18 -22 25.50 16.90 -22 -2 18 43.80 16.50 -18 22 4 4.60 12.50 -4 18 22 1.20 13.00 4 18 -22 -6.80 8.10 -4 -18 -22 -10.00 14.30 -18 22 -4 -5.00 9.70 4 -18 -22 13.10 15.50 -4 -18 22 11.40 14.70 -22 -4 18 11.10 13.00 -4 18 -22 4.90 12.20 6 18 -22 16.20 8.10 -6 -18 -22 -2.60 15.50 -6 18 22 -9.30 13.00 -18 22 6 3.20 12.30 -18 -22 6 17.80 7.50 -22 -6 18 8.10 14.60 -6 18 -22 6.60 14.60 -6 -18 22 2.50 13.60 6 -18 -22 12.60 14.90 -18 22 -6 1.20 9.30 -18 22 8 -5.50 13.00 -8 18 22 -2.70 15.40 -8 -18 -22 -8.70 16.30 8 18 -22 -1.50 7.00 -18 22 -8 -7.70 8.00 -8 -18 22 -19.20 13.30 -8 18 -22 3.20 15.30 -22 -8 18 -9.80 13.80 -18 -22 8 6.10 7.70 8 -18 -22 19.90 16.70 22 -8 -18 18.00 14.60 -18 22 10 32.20 16.00 -10 18 22 23.00 16.40 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19.80 -18 -22 -18 7.50 19.10 -18 22 18 4.10 17.60 -18 -18 -22 -37.70 17.00 -18 -18 22 -3.80 16.70 22 -18 -18 12.80 15.40 -18 -22 18 -1.70 14.00 -22 -18 18 -27.30 12.70 18 -18 -22 -2.30 12.70 18 -22 -18 -3.20 14.90 -18 18 -22 -25.30 19.20 -18 22 -18 9.70 21.80 -22 18 -18 -11.00 20.20 -18 -22 -20 8.60 19.30 -20 -18 -22 13.80 19.90 -20 18 22 20.10 21.20 -22 20 18 14.10 19.70 18 -22 -20 -23.40 13.60 -20 -18 22 3.10 17.70 -22 -20 18 20.40 15.30 -18 22 -20 20.10 24.10 -22 20 -18 33.10 24.20 -18 -22 20 10.80 17.00 20 -18 -22 1.90 17.80 -20 18 -22 12.60 24.70 0 20 -22 315.27 31.40 -22 0 20 370.86 44.10 -20 22 0 352.76 36.50 0 -20 -22 395.06 44.00 -22 2 20 209.48 31.10 -20 22 2 188.78 26.00 2 20 -22 273.37 24.20 -2 -20 -22 201.58 30.30 -20 22 -2 290.07 31.50 -22 -2 20 226.18 32.40 -2 -20 22 335.97 40.70 -2 20 -22 243.78 29.70 2 -20 -22 213.68 30.20 -4 20 22 66.09 18.40 -20 22 4 108.29 19.60 4 20 -22 73.99 11.30 -4 -20 -22 112.89 24.20 4 -20 -22 88.69 21.40 -4 20 -22 79.79 17.80 -4 -20 22 91.19 21.10 -20 22 -4 92.69 16.90 22 -4 -20 112.29 21.90 -22 -4 20 73.19 21.20 -6 20 22 65.39 18.50 -20 22 6 50.49 17.30 -6 -20 -22 47.90 19.20 -20 -22 6 31.40 9.50 22 -6 -20 30.50 16.20 6 -20 -22 57.19 19.90 -6 -20 22 43.90 18.40 -20 22 -6 33.30 13.10 -6 20 -22 89.19 18.90 -22 -6 20 37.80 18.60 -8 -20 -22 99.09 23.70 -20 22 8 37.20 18.00 -8 20 22 79.49 19.80 -8 -20 22 64.79 18.80 22 -8 -20 80.79 19.70 -20 22 -8 77.19 15.80 -8 20 -22 80.59 20.80 -22 -8 20 51.09 19.40 -20 -22 8 66.89 12.10 8 -20 -22 98.19 21.30 -10 20 22 114.99 24.30 -22 10 20 109.99 26.50 -20 22 10 132.09 24.80 -10 -20 -22 138.69 27.60 22 -10 -20 221.48 28.60 -10 20 -22 139.49 25.80 10 -20 -22 165.58 25.50 -10 -20 22 130.29 24.40 -20 22 -10 153.48 20.40 -20 -22 10 198.08 22.70 -22 -10 20 122.69 23.40 -20 22 12 112.19 24.10 -22 12 20 125.09 26.40 -12 20 22 78.89 22.10 -12 -20 -22 129.09 25.90 22 -12 -20 191.68 28.10 -22 -12 20 117.99 22.70 -20 -22 12 129.59 18.20 -12 20 -22 110.59 25.80 -12 -20 22 103.89 23.50 -20 22 -12 143.69 19.30 12 -20 -22 131.19 23.60 -14 -20 -22 16.00 20.50 -14 20 22 43.80 19.60 -22 14 20 31.10 22.10 -20 22 14 7.90 17.80 -22 14 -20 70.99 25.80 -20 -22 14 54.39 15.00 22 -14 -20 73.59 19.90 -20 22 -14 48.60 22.80 14 -20 -22 20.50 17.10 -22 -14 20 28.60 17.80 -14 -20 22 44.10 18.40 -14 20 -22 54.29 22.00 -16 -20 -22 14.00 20.60 -20 22 16 11.70 22.80 -22 16 20 6.80 21.90 -16 20 -22 26.40 22.10 16 -20 -22 10.20 15.30 20 -22 -16 25.40 16.50 -16 -20 22 4.80 16.80 -22 -16 20 -4.80 17.10 -22 16 -20 0.50 21.50 -20 -22 16 -2.70 12.40 -20 22 -16 15.80 21.00 22 -16 -20 -12.70 14.80 -22 -18 -20 -6.20 21.40 -18 -20 -22 -6.70 19.10 -20 -22 -18 -1.80 18.50 -18 20 22 -8.80 19.60 -22 18 20 -11.00 20.80 -18 -20 22 4.80 17.20 -18 20 -22 39.00 24.40 -20 22 -18 -12.60 21.40 22 -18 -20 -15.80 15.40 -20 -22 18 19.40 16.10 18 -20 -22 28.30 17.00 20 -22 -18 41.20 18.20 -22 -18 20 8.30 17.30 -22 18 -20 37.20 23.30 -22 -20 -20 16.50 21.80 -20 20 22 -9.80 22.50 -22 20 20 15.90 21.60 -20 -20 -22 67.79 25.20 -20 22 20 -10.20 21.40 -20 -22 -20 25.50 20.90 -22 -20 20 38.80 20.00 -22 20 -20 19.80 24.70 -20 -22 20 45.00 19.00 -20 -20 22 48.20 21.60 -20 20 -22 33.90 27.30 -20 22 -20 45.20 26.10 20 -22 -20 62.69 20.00 20 -20 -22 62.79 20.80 22 -20 -20 67.69 20.50 -22 22 0 321.37 38.00 0 -22 -22 354.26 45.60 -22 0 22 286.57 39.30 22 0 -22 529.05 44.80 0 22 -22 400.06 29.10 -2 -22 -22 228.38 32.30 -22 2 22 217.48 32.90 -22 22 2 330.07 37.40 -2 -22 22 218.98 30.90 22 -2 -22 377.86 40.30 -2 22 -22 307.37 28.20 -22 -2 22 380.56 46.50 -22 22 -2 265.97 33.30 2 -22 -22 233.48 31.80 -22 22 4 140.19 23.10 -4 -22 -22 105.59 24.60 -4 22 -22 106.79 18.10 4 -22 -22 102.59 23.90 -4 -22 22 87.59 22.20 -22 -4 22 126.79 26.10 -22 22 -4 106.69 19.70 22 -4 -22 174.78 25.50 -6 22 22 57.29 18.00 -22 22 6 80.19 20.10 -6 -22 -22 100.59 23.60 -6 22 -22 64.09 17.30 22 -6 -22 94.89 21.60 -22 -22 6 71.49 12.60 -22 6 -22 83.99 27.00 -22 22 -6 76.69 16.30 -6 -22 22 73.69 21.20 -22 -6 22 92.09 23.90 6 -22 -22 84.59 22.20 -22 8 22 115.69 27.30 -8 -22 -22 108.59 24.10 -8 22 22 87.49 21.40 -22 22 8 92.79 20.70 -22 -22 8 121.49 16.40 -8 -22 22 92.09 22.10 -8 22 -22 81.69 20.10 -22 8 -22 84.19 27.70 8 -22 -22 126.29 24.70 22 -8 -22 135.19 24.60 -22 22 -8 152.38 20.20 -22 -8 22 127.79 26.00 -10 -22 -22 112.89 23.90 -10 22 22 122.09 25.00 -22 -10 -22 133.39 30.50 -22 10 22 149.39 29.90 -22 22 10 143.59 26.20 -22 10 -22 130.99 30.10 22 -10 -22 236.88 30.70 -10 22 -22 148.29 25.20 -22 -22 10 177.28 20.50 -22 -10 22 208.38 30.50 -10 -22 22 127.69 25.00 10 -22 -22 202.88 29.10 -12 -22 -22 95.39 23.20 -22 -12 -22 110.99 27.40 -22 22 12 110.49 25.30 -12 22 22 120.09 24.90 -22 12 22 119.69 29.10 -12 -22 22 182.08 26.20 -22 -12 22 120.89 26.10 -22 12 -22 102.79 29.80 -22 22 -12 195.08 23.40 -22 -22 12 145.09 19.50 -12 22 -22 111.49 25.60 22 -12 -22 203.28 28.30 12 -22 -22 219.98 29.10 -14 22 22 41.80 21.10 -14 -22 -22 68.39 24.00 -22 -14 -22 95.49 26.20 -22 14 22 89.99 25.00 -22 -22 14 46.90 15.00 -22 14 -22 68.89 25.70 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205.88 29.90 -3 -23 13 242.88 27.30 -23 13 -3 162.18 21.90 -15 -3 -23 6.80 17.70 -23 15 3 36.60 14.40 -3 -23 -15 26.40 14.10 15 3 -23 24.20 13.90 -23 15 -3 26.60 11.40 3 -23 -15 32.30 14.00 -3 -23 15 9.80 11.90 -15 3 -23 6.40 17.90 15 -3 -23 8.10 12.10 -15 -3 23 13.40 15.00 -17 -3 -23 -3.80 17.70 -3 -23 -17 13.50 13.10 17 3 -23 -11.80 11.20 -23 17 3 1.50 11.20 -17 3 -23 4.90 17.70 -17 -3 23 -21.60 15.10 -3 -23 17 2.60 12.20 17 -3 -23 -8.50 11.40 -23 17 -3 -3.10 9.30 3 -23 -17 3.70 12.70 -19 -3 -23 56.09 21.00 19 3 -23 60.99 17.30 -23 19 3 32.00 15.80 -3 -23 -19 59.09 19.10 19 -3 -23 33.00 16.50 3 -23 -19 54.39 19.10 -3 -23 19 47.00 16.50 -19 3 -23 42.80 21.90 -19 -3 23 43.80 20.10 -23 19 -3 47.30 14.80 21 3 -23 166.78 24.10 -23 21 3 83.59 20.20 -3 -23 -21 90.19 23.30 -21 -3 -23 103.09 26.50 -21 -3 23 184.58 29.70 3 -23 -21 138.79 25.40 21 -3 -23 125.99 23.10 -23 21 -3 134.79 21.40 -21 3 -23 91.29 26.90 -3 23 -21 106.09 14.20 -3 -23 21 158.58 24.50 -1 5 23 277.27 32.60 -23 1 5 230.18 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12.95 0.00 3 13 35 -6.13 0.00 5 5 35 2.28 0.00 5 7 35 -11.32 0.00 5 9 35 0.47 0.00 5 11 35 -1.06 0.00 7 7 35 -13.63 0.00 7 9 35 1.05 0.00 7 11 35 16.44 0.00 9 9 35 -10.49 0.00 0 0 36 4.78 0.00 0 2 36 -17.34 0.00 0 4 36 16.98 0.00 0 6 36 -4.22 0.00 0 8 36 -7.73 0.00 0 10 36 -5.24 0.00 2 2 36 6.61 0.00 2 4 36 -15.50 0.00 2 6 36 12.51 0.00 2 8 36 2.03 0.00 2 10 36 -1.83 0.00 4 4 36 14.37 0.00 4 6 36 9.89 0.00 4 8 36 8.80 0.00 6 6 36 -0.75 0.00 6 8 36 -0.02 0.00 1 1 37 16.67 0.00 1 3 37 -5.56 0.00 1 5 37 -21.60 0.00 3 3 37 0.11 0.00 3 5 37 -4.84 0.00 1 1 1 328.22 0.00 0 0 2 -207.46 0.00 0 2 2 109.59 0.00 22 22 22 -21.25 0.00 21 21 23 7.91 0.00 19 23 23 -18.24 0.00 21 23 23 -11.78 0.00 23 23 23 -8.33 0.00 20 22 24 -10.32 0.00 22 22 24 14.97 0.00 18 24 24 2.16 0.00 20 24 24 0.55 0.00 22 24 24 3.77 0.00 19 21 25 21.76 0.00 21 21 25 -15.56 0.00 17 23 25 3.26 0.00 19 23 25 -15.39 0.00 21 23 25 1.84 0.00 13 25 25 -16.28 0.00 15 25 25 2.90 0.00 17 25 25 6.34 0.00 19 25 25 -16.46 0.00 20 20 26 -18.77 0.00 16 22 26 -12.35 0.00 18 22 26 2.34 0.00 20 22 26 1.12 0.00 14 24 26 -1.93 0.00 16 24 26 -0.81 0.00 18 24 26 7.21 0.00 8 26 26 -28.74 0.00 10 26 26 0.55 0.00 12 26 26 6.81 0.00 14 26 26 -11.11 0.00 16 26 26 -9.49 0.00 19 19 27 -9.20 0.00 17 21 27 1.45 0.00 19 21 27 -8.63 0.00 21 21 27 -10.63 0.00 13 23 27 0.18 0.00 15 23 27 0.79 0.00 17 23 27 -5.40 0.00 19 23 27 8.28 0.00 9 25 27 16.33 0.00 11 25 27 -3.99 0.00 13 25 27 -4.60 0.00 15 25 27 -0.72 0.00 1 27 27 -11.19 0.00 3 27 27 -8.04 0.00 5 27 27 17.48 0.00 7 27 27 22.80 0.00 9 27 27 -19.42 0.00 11 27 27 -6.06 0.00 13 27 27 -0.24 0.00 18 18 28 -16.58 0.00 16 20 28 -2.75 0.00 18 20 28 1.81 0.00 20 20 28 6.03 0.00 12 22 28 -8.76 0.00 14 22 28 -9.25 0.00 16 22 28 2.11 0.00 18 22 28 11.94 0.00 8 24 28 -6.99 0.00 10 24 28 -6.48 0.00 12 24 28 6.14 0.00 14 24 28 16.06 0.00 16 24 28 8.51 0.00 0 26 28 2.15 0.00 2 26 28 -5.26 0.00 4 26 28 -18.01 0.00 6 26 28 -8.32 0.00 8 26 28 7.21 0.00 10 26 28 6.69 0.00 12 26 28 -3.00 0.00 0 28 28 14.16 0.00 2 28 28 0.15 0.00 4 28 28 -14.07 0.00 6 28 28 15.47 0.00 8 28 28 6.06 0.00 17 17 29 2.22 0.00 15 19 29 4.03 0.00 17 19 29 5.56 0.00 19 19 29 -2.95 0.00 13 21 29 16.57 0.00 15 21 29 8.26 0.00 17 21 29 -2.07 0.00 7 23 29 5.55 0.00 9 23 29 25.73 0.00 11 23 29 -6.83 0.00 13 23 29 -11.56 0.00 15 23 29 0.51 0.00 1 25 29 -0.53 0.00 3 25 29 -10.53 0.00 5 25 29 6.17 0.00 7 25 29 -5.98 0.00 9 25 29 -11.20 0.00 11 25 29 2.39 0.00 13 25 29 3.29 0.00 1 27 29 -1.95 0.00 3 27 29 -9.05 0.00 5 27 29 1.40 0.00 7 27 29 3.05 0.00 16 16 30 -21.57 0.00 14 18 30 -11.17 0.00 16 18 30 -4.77 0.00 18 18 30 -1.91 0.00 12 20 30 -3.29 0.00 14 20 30 -5.91 0.00 16 20 30 10.79 0.00 18 20 30 -0.80 0.00 6 22 30 -4.77 0.00 8 22 30 7.04 0.00 10 22 30 -10.57 0.00 12 22 30 2.90 0.00 14 22 30 9.03 0.00 0 24 30 -9.58 0.00 2 24 30 10.50 0.00 4 24 30 13.08 0.00 6 24 30 -7.38 0.00 8 24 30 3.57 0.00 10 24 30 4.06 0.00 12 24 30 -3.89 0.00 0 26 30 2.25 0.00 2 26 30 -4.82 0.00 4 26 30 -9.58 0.00 6 26 30 4.90 0.00 15 15 31 11.04 0.00 13 17 31 9.47 0.00 15 17 31 -1.58 0.00 17 17 31 -12.78 0.00 11 19 31 3.11 0.00 13 19 31 -2.62 0.00 15 19 31 -14.79 0.00 17 19 31 -11.11 0.00 3 21 31 -9.11 0.00 5 21 31 -7.38 0.00 7 21 31 -3.53 0.00 9 21 31 -7.02 0.00 11 21 31 -2.61 0.00 13 21 31 -0.52 0.00 15 21 31 -0.04 0.00 1 23 31 -16.31 0.00 3 23 31 0.34 0.00 5 23 31 4.84 0.00 7 23 31 3.14 0.00 9 23 31 1.11 0.00 11 23 31 -7.73 0.00 1 25 31 1.04 0.00 3 25 31 13.83 0.00 5 25 31 5.99 0.00 7 25 31 -10.29 0.00 14 14 32 -2.06 0.00 12 16 32 -12.49 0.00 14 16 32 -0.46 0.00 16 16 32 11.26 0.00 8 18 32 11.56 0.00 10 18 32 -5.23 0.00 12 18 32 3.09 0.00 14 18 32 9.11 0.00 16 18 32 -3.13 0.00 0 20 32 29.63 0.00 2 20 32 3.28 0.00 4 20 32 -19.46 0.00 6 20 32 2.16 0.00 8 20 32 -3.32 0.00 10 20 32 1.95 0.00 12 20 32 22.42 0.00 14 20 32 -7.23 0.00 0 22 32 -5.05 0.00 2 22 32 4.48 0.00 4 22 32 -17.51 0.00 6 22 32 -14.60 0.00 8 22 32 -0.43 0.00 10 22 32 1.87 0.00 0 24 32 -5.46 0.00 2 24 32 2.98 0.00 4 24 32 6.87 0.00 6 24 32 -2.29 0.00 13 13 33 17.48 0.00 11 15 33 27.49 0.00 13 15 33 -3.61 0.00 15 15 33 -18.42 0.00 7 17 33 -16.70 0.00 9 17 33 -4.23 0.00 11 17 33 -7.91 0.00 13 17 33 -1.73 0.00 15 17 33 10.00 0.00 1 19 33 3.53 0.00 3 19 33 3.57 0.00 5 19 33 -20.02 0.00 7 19 33 2.28 0.00 9 19 33 10.53 0.00 11 19 33 4.34 0.00 13 19 33 11.70 0.00 1 21 33 4.13 0.00 3 21 33 -2.53 0.00 5 21 33 8.41 0.00 7 21 33 7.47 0.00 9 21 33 -4.95 0.00 1 23 33 3.35 0.00 3 23 33 -8.20 0.00 12 12 34 -23.85 0.00 8 14 34 -17.21 0.00 10 14 34 -14.28 0.00 12 14 34 5.36 0.00 14 14 34 18.41 0.00 0 16 34 15.74 0.00 2 16 34 -2.18 0.00 4 16 34 19.53 0.00 6 16 34 -0.77 0.00 8 16 34 -17.02 0.00 10 16 34 -3.44 0.00 12 16 34 4.51 0.00 14 16 34 7.14 0.00 0 18 34 -13.03 0.00 2 18 34 9.73 0.00 4 18 34 -0.83 0.00 6 18 34 0.99 0.00 8 18 34 -8.93 0.00 10 18 34 3.64 0.00 12 18 34 3.20 0.00 0 20 34 -0.57 0.00 2 20 34 -1.93 0.00 4 20 34 7.21 0.00 6 20 34 5.06 0.00 8 20 34 6.73 0.00 9 11 35 -1.07 0.00 11 11 35 -8.17 0.00 5 13 35 13.31 0.00 7 13 35 2.32 0.00 9 13 35 4.33 0.00 11 13 35 1.66 0.00 13 13 35 -15.22 0.00 1 15 35 -1.17 0.00 3 15 35 -4.21 0.00 5 15 35 11.85 0.00 7 15 35 -12.36 0.00 9 15 35 -6.34 0.00 11 15 35 2.49 0.00 13 15 35 1.27 0.00 1 17 35 -6.55 0.00 3 17 35 10.50 0.00 5 17 35 10.72 0.00 7 17 35 -2.12 0.00 9 17 35 2.41 0.00 11 17 35 -10.29 0.00 1 19 35 -4.33 0.00 3 19 35 5.67 0.00 5 19 35 -2.40 0.00 7 19 35 -7.36 0.00 8 8 36 -45.74 0.00 4 10 36 -3.74 0.00 6 10 36 -18.24 0.00 8 10 36 1.65 0.00 10 10 36 4.57 0.00 0 12 36 -14.58 0.00 2 12 36 0.76 0.00 4 12 36 6.73 0.00 6 12 36 3.63 0.00 8 12 36 30.67 0.00 10 12 36 -8.31 0.00 12 12 36 -6.67 0.00 0 14 36 -10.61 0.00 2 14 36 -6.66 0.00 4 14 36 -5.82 0.00 6 14 36 9.82 0.00 8 14 36 -3.41 0.00 10 14 36 0.25 0.00 12 14 36 -6.18 0.00 0 16 36 7.28 0.00 2 16 36 -6.19 0.00 4 16 36 -2.38 0.00 6 16 36 7.09 0.00 8 16 36 -8.84 0.00 0 18 36 -3.75 0.00 2 18 36 -2.98 0.00 4 18 36 6.89 0.00 5 5 37 34.52 0.00 1 7 37 -11.78 0.00 3 7 37 12.57 0.00 5 7 37 24.07 0.00 7 7 37 -5.18 0.00 1 9 37 -18.77 0.00 3 9 37 7.54 0.00 5 9 37 2.68 0.00 7 9 37 -13.04 0.00 9 9 37 -18.96 0.00 1 11 37 -2.18 0.00 3 11 37 -1.65 0.00 5 11 37 -0.30 0.00 7 11 37 -6.29 0.00 9 11 37 0.75 0.00 11 11 37 6.11 0.00 1 13 37 0.13 0.00 3 13 37 -6.69 0.00 5 13 37 -5.17 0.00 7 13 37 3.33 0.00 9 13 37 7.94 0.00 1 15 37 5.22 0.00 3 15 37 -4.69 0.00 5 15 37 -10.69 0.00 0 0 38 83.76 0.00 0 2 38 -4.75 0.00 2 2 38 -2.30 0.00 0 4 38 -34.76 0.00 2 4 38 -5.25 0.00 4 4 38 22.09 0.00 0 6 38 -7.92 0.00 2 6 38 0.88 0.00 4 6 38 8.67 0.00 6 6 38 0.28 0.00 0 8 38 -4.05 0.00 2 8 38 -14.26 0.00 4 8 38 19.86 0.00 6 8 38 2.14 0.00 8 8 38 9.53 0.00 0 10 38 -8.24 0.00 2 10 38 3.81 0.00 4 10 38 -7.21 0.00 6 10 38 10.62 0.00 8 10 38 -9.10 0.00 0 12 38 2.19 0.00 2 12 38 3.14 0.00 4 12 38 -1.45 0.00 6 12 38 -0.11 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 201118) # 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 -0.002 -0.004 -0.002 22121 4348 ' ' # 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 1 1 1 1.139 0 0 2 1.315 0 2 2 1.859 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 3017B_a.res in Fm-3m CELL 30.9760 30.9760 30.9760 90.00 90.00 90.00 SPGR Fm-3m # Solvent Accessible Volume = 21998 # Electrons Found in S.A.V. = 4243 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.093 0.405 0.095 ! 2.64 eA-3 Q102 1.000 0.500 0.000 ! 1.18 eA-3 Q103 0.500 0.242 0.001 ! 1.04 eA-3 C104 0.634 0.140 0.148 ! 0.84 eA-3 Q105 0.209 0.500 0.000 ! 0.83 eA-3 C106 0.320 0.321 0.179 ! 0.75 eA-3 C107 0.666 0.120 0.120 ! 0.74 eA-3 C108 1.000 0.358 0.358 ! 0.74 eA-3 C109 0.623 0.483 0.126 ! 0.74 eA-3 C110 0.884 0.121 0.288 ! 0.70 eA-3 Q111 0.846 0.408 0.144 ! 0.68 eA-3 C112 0.261 0.429 0.071 ! 0.66 eA-3 C113 0.147 0.351 0.470 ! 0.66 eA-3 C114 0.500 0.400 0.146 ! 0.64 eA-3 C115 1.000 0.138 0.182 ! 0.63 eA-3 C116 0.837 0.015 0.165 ! 0.61 eA-3 Q117 0.948 0.750 0.750 ! 0.61 eA-3 Q118 0.448 0.750 0.250 ! 0.61 eA-3 Q119 0.052 0.250 0.250 ! 0.61 eA-3 Q120 0.250 0.752 0.945 ! 0.60 eA-3 C121 0.342 0.342 0.343 ! 0.60 eA-3 C122 0.217 0.163 0.215 ! 0.60 eA-3 C123 0.822 0.184 0.209 ! 0.58 eA-3 Q124 0.477 0.431 0.376 ! 0.58 eA-3 C125 0.279 0.221 0.221 ! 0.57 eA-3 C126 0.593 0.413 0.212 ! 0.56 eA-3 Q127 0.492 0.055 0.133 ! 0.56 eA-3 C128 0.357 0.465 0.180 ! 0.56 eA-3 C129 0.720 0.312 0.282 ! 0.56 eA-3 Q130 0.679 0.094-0.002 ! 0.56 eA-3 C131 0.321 0.359 0.371 ! 0.55 eA-3 Q132 0.576 0.170 0.076 ! 0.55 eA-3 C133 0.343 0.014 0.377 ! 0.55 eA-3 Q134 0.935 0.291 0.061 ! 0.54 eA-3 C135 0.109 0.062 0.109 ! 0.54 eA-3 C136 0.340 0.250 0.250 ! 0.52 eA-3 C137 0.438 0.288 0.064 ! 0.52 eA-3 C138 0.126 0.070 0.004 ! 0.52 eA-3 C139 0.678 0.322 0.048 ! 0.52 eA-3 Q140 0.632 0.041 0.041 ! 0.51 eA-3 C141 0.556 0.132 0.335 ! 0.51 eA-3 Q142 0.929 0.430 0.070 ! 0.51 eA-3 C143 0.147 0.062 0.004 ! 0.51 eA-3 C144 0.375 0.398-0.001 ! 0.50 eA-3 Q145 0.474 0.478 0.248 ! 0.50 eA-3 Q146 0.562 0.060 0.085 ! 0.50 eA-3 ) ; _shelx_fab_checksum 75731 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' 'x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' 'x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, x' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' 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 Th1 Th 0.40959(2) 0.5000 0.5000 0.0724(5) Uani 1 8 d DS TU P . . O1 O 0.377(3) 0.50000(2) 0.4283(14) 0.165(4) Uani 0.13 1 d DS TU P A -1 O2 O 0.4261(14) 0.50000(2) 0.378(3) 0.165(4) Uani 0.13 1 d DS TU P A -1 O3 O 0.0739(14) 0.50000(2) 0.122(3) 0.165(4) Uani 0.13 1 d DS TU P A -1 O4 O 0.123(3) 0.50000(2) 0.0718(14) 0.165(4) Uani 0.13 1 d DS TU P A -1 C1 C 0.3886(16) 0.50000(2) 0.3897(16) 0.170(5) Uani 0.13 1 d DS TU P A -1 C2 C 0.3523(11) 0.50000(2) 0.3583(11) 0.175(6) Uani 0.13 1 d DS TU P A -1 C3 C 0.3102(12) 0.50000(2) 0.3739(10) 0.182(6) Uani 0.13 1 d DGS TU P A -1 H3 H 0.3050 0.5000 0.4041 0.219 Uiso 0.13 1 calc RS T P A -1 C4 C 0.2757(11) 0.50000(2) 0.3452(11) 0.183(7) Uani 0.13 1 d DGS TU P A -1 H4 H 0.2469 0.5000 0.3558 0.220 Uiso 0.13 1 calc RS T P A -1 C5 C 0.2832(11) 0.50000(2) 0.3010(11) 0.183(6) Uani 0.13 1 d DGS TU P A -1 C6 C 0.3253(12) 0.50000(2) 0.2854(10) 0.181(6) Uani 0.13 1 d DGS TU P A -1 H6 H 0.3305 0.5000 0.2552 0.217 Uiso 0.13 1 calc RS T P A -1 C7 C 0.3598(10) 0.50000(2) 0.3141(12) 0.180(6) Uani 0.13 1 d DGS TU P A -1 H7 H 0.3886 0.5000 0.3035 0.216 Uiso 0.13 1 calc RS T P A -1 C8 C 0.2470(14) 0.50000(2) 0.2710(13) 0.183(7) Uani 0.13 1 d DS TU P A -1 H8 H 0.2183 0.5000 0.2820 0.219 Uiso 0.13 1 calc RS T P A -1 C9 C 0.2532(14) 0.50000(2) 0.2289(13) 0.183(7) Uani 0.13 1 d DS TU P A -1 H9 H 0.2819 0.5000 0.2179 0.220 Uiso 0.13 1 calc RS T P A -1 C10 C 0.2169(11) 0.50000(2) 0.1990(11) 0.185(6) Uani 0.13 1 d DS TU P A -1 C11 C 0.1748(12) 0.50000(2) 0.2146(10) 0.185(7) Uani 0.13 1 d DGS TU P A -1 H11 H 0.1697 0.5000 0.2448 0.222 Uiso 0.13 1 calc RS T P A -1 C12 C 0.1403(10) 0.50000(2) 0.1859(12) 0.184(6) Uani 0.13 1 d DGS TU P A -1 H12 H 0.1115 0.5000 0.1966 0.221 Uiso 0.13 1 calc RS T P A -1 C13 C 0.1478(11) 0.50000(2) 0.1417(11) 0.179(6) Uani 0.13 1 d DGS TU P A -1 C14 C 0.1899(12) 0.50000(2) 0.1261(10) 0.185(7) Uani 0.13 1 d DGS TU P A -1 H14 H 0.1951 0.5000 0.0958 0.222 Uiso 0.13 1 calc RS T P A -1 C15 C 0.2244(11) 0.50000(2) 0.1547(11) 0.185(7) Uani 0.13 1 d DGS TU P A -1 H15 H 0.2532 0.5000 0.1441 0.222 Uiso 0.13 1 calc RS T P A -1 C16 C 0.1114(16) 0.50000(2) 0.1104(16) 0.177(6) Uani 0.13 1 d DS TU P A -1 O5 O 0.3238(7) 0.5000 0.5000 0.231(11) Uani 1 8 d S TU P A . O6 O 0.4580(3) 0.5420(3) 0.5420(3) 0.097(5) Uani 1 6 d S TU P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Th1 0.0341(5) 0.0916(6) 0.0916(6) 0.000 0.000 0.000 O1 0.158(7) 0.195(8) 0.141(6) -0.007(9) -0.070(5) -0.005(9) O2 0.158(7) 0.195(8) 0.141(6) -0.007(9) -0.070(5) -0.005(9) O3 0.158(7) 0.195(8) 0.141(6) -0.007(9) -0.070(5) -0.005(9) O4 0.158(7) 0.195(8) 0.141(6) -0.007(9) -0.070(5) -0.005(9) C1 0.166(8) 0.200(9) 0.143(7) -0.004(9) -0.057(7) -0.003(10) C2 0.163(8) 0.210(10) 0.151(7) -0.002(9) -0.052(7) -0.002(9) C3 0.167(9) 0.215(11) 0.165(9) -0.001(10) -0.043(8) -0.001(10) C4 0.166(9) 0.216(11) 0.167(9) -0.001(10) -0.039(8) -0.001(10) C5 0.170(9) 0.215(10) 0.165(8) -0.001(9) -0.036(8) -0.001(9) C6 0.170(9) 0.216(11) 0.157(9) -0.001(10) -0.042(8) -0.001(10) C7 0.171(9) 0.215(11) 0.153(8) -0.001(10) -0.047(8) -0.001(10) C8 0.169(9) 0.213(11) 0.166(9) -0.001(10) -0.034(8) 0.000(10) C9 0.170(9) 0.213(11) 0.167(9) 0.000(10) -0.034(8) 0.000(10) C10 0.172(9) 0.217(10) 0.167(8) -0.001(9) -0.035(8) 0.000(9) C11 0.172(9) 0.219(11) 0.163(9) -0.001(10) -0.039(8) 0.000(10) C12 0.173(9) 0.218(11) 0.161(9) -0.001(10) -0.042(8) -0.001(10) C13 0.166(8) 0.214(10) 0.158(8) -0.001(9) -0.047(7) -0.001(9) C14 0.170(9) 0.218(11) 0.168(9) -0.001(10) -0.040(8) -0.001(10) C15 0.169(9) 0.218(11) 0.169(9) -0.001(10) -0.037(8) 0.000(10) C16 0.168(8) 0.205(11) 0.157(8) -0.003(10) -0.047(7) -0.002(10) O5 0.041(7) 0.325(17) 0.325(17) 0.000 0.000 0.000 O6 0.097(5) 0.097(5) 0.097(5) 0.036(6) -0.036(6) -0.036(6) 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' Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Th1 Th1 Th1 90.0 105_666 9 ? Th1 Th1 Th1 90.0 101_666 5 ? Th1 Th1 Th1 60.0 101_666 105_666 ? Th1 Th1 Th1 59.999(1) 105_666 5 ? Th1 Th1 Th1 60.0 101_666 9 ? Th1 Th1 Th1 60.0 5 9 ? O1 Th1 Th1 106.8(15) . 5 ? O1 Th1 Th1 159(2) . 105_666 ? O1 Th1 Th1 106.8(15) . 101_666 ? O1 Th1 Th1 69(2) . 9 ? O1 Th1 O5 66(2) . . ? O5 Th1 Th1 135.0 . 9 ? O5 Th1 Th1 135.001(1) . 101_666 ? O5 Th1 Th1 135.0 . 105_666 ? O5 Th1 Th1 135.001(1) . 5 ? O6 Th1 Th1 33.46(18) . 101_666 ? O6 Th1 Th1 33.46(18) 98_556 101_666 ? O6 Th1 Th1 33.46(18) . 105_666 ? O6 Th1 Th1 33.46(18) 98_556 9 ? O6 Th1 Th1 86.6(4) . 9 ? O6 Th1 Th1 33.46(18) 4_566 9 ? O6 Th1 Th1 33.46(18) 99_565 105_666 ? O6 Th1 Th1 86.6(4) 99_565 101_666 ? O6 Th1 Th1 86.6(4) 98_556 5 ? O6 Th1 Th1 86.6(4) 4_566 101_666 ? O6 Th1 Th1 33.46(18) 4_566 5 ? O6 Th1 Th1 86.6(4) . 5 ? O6 Th1 Th1 33.46(18) 99_565 5 ? O6 Th1 Th1 86.6(4) 99_565 9 ? O6 Th1 Th1 86.6(4) 4_566 105_666 ? O6 Th1 Th1 86.6(4) 98_556 105_666 ? O6 Th1 O1 139.3(12) . . ? O6 Th1 O1 139.3(12) 99_565 . ? O6 Th1 O1 76.0(18) 4_566 . ? O6 Th1 O1 76.0(18) 98_556 . ? O6 Th1 O5 129.2(4) 99_565 . ? O6 Th1 O5 129.2(4) . . ? O6 Th1 O5 129.2(4) 4_566 . ? O6 Th1 O5 129.2(4) 98_556 . ? O6 Th1 O6 66.5(5) . 99_565 ? O6 Th1 O6 101.7(9) . 4_566 ? O6 Th1 O6 101.7(9) 99_565 98_556 ? O6 Th1 O6 66.5(5) . 98_556 ? O6 Th1 O6 66.5(5) 98_556 4_566 ? O6 Th1 O6 66.5(5) 99_565 4_566 ? C1 O1 Th1 140(4) . . ? O1 C1 C2 114.6(19) . . ? O2 C1 O1 124(3) . . ? O2 C1 C2 122(2) . . ? C3 C2 C1 119.0(8) . . ? C3 C2 C7 120.0 . . ? C7 C2 C1 121.0(8) . . ? C2 C3 H3 120.0 . . ? C2 C3 C4 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 C8 119.8(9) . . ? C6 C5 C8 120.2(8) . . ? C5 C6 H6 120.0 . . ? C7 C6 C5 120.0 . . ? C7 C6 H6 120.0 . . ? C2 C7 H7 120.0 . . ? C6 C7 C2 120.0 . . ? C6 C7 H7 120.0 . . ? C5 C8 H8 119.4 . . ? C9 C8 C5 121(2) . . ? C9 C8 H8 119.4 . . ? C8 C9 H9 119.5 . . ? C8 C9 C10 121(2) . . ? C10 C9 H9 119.5 . . ? C11 C10 C9 120.2(8) . . ? C11 C10 C15 120.0 . . ? C15 C10 C9 119.8(9) . . ? C10 C11 H11 120.0 . . ? C12 C11 C10 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 H12 120.0 . . ? C11 C12 C13 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C16 121.0(8) . . ? C14 C13 C12 120.0 . . ? C14 C13 C16 119.0(8) . . ? C13 C14 H14 120.0 . . ? C15 C14 C13 120.0 . . ? C15 C14 H14 120.0 . . ? C10 C15 H15 120.0 . . ? C14 C15 C10 120.0 . . ? C14 C15 H15 120.0 . . ? O3 C16 O4 123(3) . . ? O3 C16 C13 122(2) . . ? O4 C16 C13 114.7(19) . . ? Th1 O6 Th1 113.1(4) 105_666 . ? Th1 O6 Th1 113.1(4) 105_666 101_666 ? Th1 O6 Th1 113.1(4) 101_666 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Th1 Th1 3.9603(10) 9 ? Th1 Th1 3.9603(10) 5 ? Th1 Th1 3.9603(11) 101_666 ? Th1 Th1 3.9603(11) 105_666 ? Th1 O1 2.435(16) . ? Th1 O5 2.66(2) . ? Th1 O6 2.374(5) 98_556 ? Th1 O6 2.374(5) 99_565 ? Th1 O6 2.374(5) . ? Th1 O6 2.374(5) 4_566 ? O1 C1 1.24(2) . ? O2 C1 1.22(2) . ? O3 C16 1.22(2) . ? O4 C16 1.24(2) . ? C1 C2 1.487(15) . ? C2 C3 1.3900 . ? C2 C7 1.3900 . ? C3 H3 0.9500 . ? C3 C4 1.3900 . ? C4 H4 0.9500 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C5 C8 1.457(16) . ? C6 H6 0.9500 . ? C6 C7 1.3900 . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C8 C9 1.32(2) . ? C9 H9 0.9500 . ? C9 C10 1.458(16) . ? C10 C11 1.3900 . ? C10 C15 1.3900 . ? C11 H11 0.9500 . ? C11 C12 1.3900 . ? C12 H12 0.9500 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C13 C16 1.486(15) . ? C14 H14 0.9500 . ? C14 C15 1.3900 . ? C15 H15 0.9500 . ? O6 Th1 2.374(5) 101_666 ? O6 Th1 2.374(5) 105_666 ?