#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:02:48 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253816 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126503.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_7126503 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 '2(C30 H18 O19 Th3)' _chemical_formula_sum 'C60 H36 O38 Th6' _chemical_formula_weight 2757.13 _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_creation_date 2020-01-11 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-10 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 4 _cell_length_a 25.0520(7) _cell_length_b 25.0520(7) _cell_length_c 25.0520(7) _cell_measurement_reflns_used 4773 _cell_measurement_temperature 120 _cell_measurement_theta_max 27.491 _cell_measurement_theta_min 2.30 _cell_volume 15722.7(8) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _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 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _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 0.0808 _diffrn_reflns_av_unetI/netI 0.0260 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 15282 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.449 _diffrn_reflns_theta_min 2.299 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.697 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6602 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1066 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.8855. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.165 _exptl_crystal_description octahedral _exptl_crystal_F_000 4960 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _refine_diff_density_max 2.217 _refine_diff_density_min -2.193 _refine_diff_density_rms 0.206 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 124 _refine_ls_number_reflns 957 _refine_ls_number_restraints 244 _refine_ls_restrained_S_all 0.948 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0651 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+890.0363P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1827 _refine_ls_wR_factor_ref 0.2054 _reflns_Friedel_coverage 0.000 _reflns_number_gt 783 _reflns_number_total 957 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc02841j2.cif _cod_data_source_block Th-SINAP-11_sq _cod_depositor_comments 'Adding full bibliography for 7126502--7126508.cif.' _cod_original_cell_volume 15722.7(13) _cod_database_code 7126503 _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 0.548 _shelx_estimated_absorpt_t_min 0.548 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C8-C9 1.33 with sigma of 0.02 C1-O1 = C1-O2 = C10-O3 = C10-O4 1.22 with sigma of 0.02 C1-C3 \\sim C1-C7 \\sim C8-C4 \\sim C8-C6 with sigma of 0.02 O1-Th1 \\sim O3-Th1_$2 with sigma of 0.01 C1-C2 \\sim C5-C8 \\sim C9-C10 with sigma of 0.02 C2-O1 \\sim C2-O2 \\sim C9-O3 \\sim C9-O4 with sigma of 0.01 O2-Th1_$1 \\sim O4-Th1_$3 with sigma of 0.01 3. Restrained planarity C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, O1, O2, O3, O4, Th1, Th1_$1, Th1_$2, Th1_$3 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 All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 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: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 6. Others Fixed Sof: C1(0.125) C2(0.125) C3(0.125) H3(0.125) C4(0.125) H4(0.125) C5(0.125) C6(0.125) H6(0.125) C7(0.125) H7(0.125) C8(0.125) H8(0.125) C9(0.125) H9(0.125) C10(0.125) O1(0.125) O2(0.125) O3(0.125) O4(0.125) 7.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9) 7.b Fitted hexagon refined as free rotating group: C2(C3,C4,C5,C6,C7) ; _shelx_res_file ; 5054_sq.res created by SHELXL-2014/7 TITL 5054 in Fm-3m CELL 0.71073 25.052 25.052 25.052 90 90 90 ZERR 4 0.0007 0.0007 0.0007 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 240 144 152 24 EQIV $1 +X,+Z,+Y EQIV $2 +X,0.5+Y,1.5-Z EQIV $3 +X,1.5-Z,0.5+Y DFIX 1.33 C8 C9 DFIX 1.22 C1 O1 C1 O2 C10 O3 C10 O4 SADI C1 C3 C1 C7 C8 C4 C8 C6 SADI 0.01 O1 Th1 O3 Th1_$2 SADI C1 C2 C5 C8 C9 C10 SADI 0.01 C2 O1 C2 O2 C9 O3 C9 O4 SADI 0.01 O2 Th1_$1 O4 Th1_$3 FLAT 0.01 C1 > O4 Th1 Th1_$1 Th1_$2 Th1_$3 DELU SIMU 0.01 0.02 2 ISOR 0.01 0.02 C1 > C10 ISOR 0.001 0.002 O4 O3 O2 O1 L.S. 30 0 13 PLAN 30 SIZE 0.12 0.12 0.12 TEMP -153.15 BOND $H ABIN fmap 2 acta REM REM REM WGHT 0.114400 890.036316 FVAR 0.01747 PART -1 C1 1 0.500000 0.624971 0.645430 10.12500 0.10092 0.09403 = 0.09667 -0.00200 -0.00006 -0.00002 AFIX 66 C2 1 0.500000 0.665635 0.690051 10.12500 0.10786 0.10121 = 0.10069 -0.00448 -0.00002 0.00000 C3 1 0.500000 0.719787 0.677963 10.12500 0.11118 0.10187 = 0.10486 -0.00506 -0.00001 0.00000 AFIX 43 H3 2 0.500000 0.731138 0.641781 10.12500 -1.20000 AFIX 65 C4 1 0.500000 0.757331 0.718816 10.12500 0.11382 0.10461 = 0.10641 -0.00527 0.00000 0.00000 AFIX 43 H4 2 0.500000 0.794342 0.710555 10.12500 -1.20000 AFIX 65 C5 1 0.500000 0.740724 0.771757 10.12500 0.11391 0.10660 = 0.10632 -0.00404 0.00000 0.00000 C6 1 0.500000 0.686573 0.783845 10.12500 0.11116 0.10627 = 0.10375 -0.00425 0.00000 0.00000 AFIX 43 H6 2 0.500000 0.675223 0.820028 10.12500 -1.20000 AFIX 65 C7 1 0.500000 0.649028 0.742993 10.12500 0.10993 0.10552 = 0.10202 -0.00401 -0.00001 0.00000 AFIX 43 H7 2 0.500000 0.612018 0.751255 10.12500 -1.20000 AFIX 0 C8 1 0.500000 0.781554 0.816004 10.12500 0.11310 0.10657 = 0.10575 -0.00417 0.00000 0.00000 AFIX 43 H8 2 0.500000 0.768280 0.851525 10.12500 -1.20000 AFIX 0 C9 1 0.500000 0.834026 0.810193 10.12500 0.11193 0.10657 = 0.10368 -0.00279 0.00000 0.00000 AFIX 43 H9 2 0.500000 0.847608 0.774787 10.12500 -1.20000 AFIX 0 C10 1 0.500000 0.874270 0.855351 10.12500 0.10935 0.10496 = 0.10192 -0.00155 0.00000 0.00000 O1 3 0.500000 0.578776 0.661189 10.12500 0.09446 0.09433 = 0.09413 -0.00100 -0.00018 -0.00004 O2 3 0.500000 0.644799 0.600934 10.12500 0.09696 0.09590 = 0.09638 -0.00049 0.00000 0.00000 O3 3 0.500000 0.920617 0.839797 10.12500 0.10491 0.10419 = 0.10402 -0.00064 0.00000 0.00000 O4 3 0.500000 0.853977 0.899504 10.12500 0.10382 0.10287 = 0.10316 -0.00058 0.00000 0.00000 PART 0 O5 3 0.448416 0.551584 0.551584 10.16667 0.08957 0.08957 = 0.08957 0.03930 -0.03930 -0.03930 O6 3 0.500000 0.500000 0.720134 10.12500 0.20354 0.20354 = 0.02511 0.00000 0.00000 0.00000 TH1 4 0.500000 0.500000 0.611857 10.12500 0.07899 0.07899 = 0.01486 0.00000 0.00000 0.00000 HKLF 4 REM 5054 in Fm-3m REM R1 = 0.0651 for 783 Fo > 4sig(Fo) and 0.0812 for all 957 data REM 124 parameters refined using 244 restraints END WGHT 0.1141 887.1675 REM Highest difference peak 2.217, deepest hole -2.193, 1-sigma level 0.206 Q1 1 0.3672 0.8672 0.8672 10.16667 0.05 1.20 Q2 1 0.5225 0.9136 0.8483 11.00000 0.05 1.17 Q3 1 0.5000 0.5000 0.7989 10.12500 0.05 0.94 Q4 1 0.4382 0.5618 0.5618 10.16667 0.05 0.93 Q5 1 0.5000 0.5000 0.7556 10.12500 0.05 0.87 Q6 1 0.6668 0.8332 0.8332 10.16667 0.05 0.63 Q7 1 0.5000 0.9422 0.8813 10.50000 0.05 0.52 Q8 1 0.5000 0.4706 0.7652 10.50000 0.05 0.50 Q9 1 0.5285 0.5285 0.9715 10.16667 0.05 0.50 Q10 1 0.6108 0.6108 0.8558 10.50000 0.05 0.50 Q11 1 0.5000 0.5000 0.8744 10.12500 0.05 0.49 Q12 1 0.5000 0.8610 0.8610 10.25000 0.05 0.46 Q13 1 0.5310 0.9492 0.8781 11.00000 0.05 0.44 Q14 1 0.4657 0.5343 0.7210 10.50000 0.05 0.43 Q15 1 0.5554 0.8786 0.8786 10.50000 0.05 0.41 Q16 1 0.4244 0.5756 0.5933 10.50000 0.05 0.40 Q17 1 0.5443 0.5000 0.7123 10.50000 0.05 0.40 Q18 1 0.4716 0.4716 0.7094 10.50000 0.05 0.40 Q19 1 0.5000 0.7122 0.6307 10.50000 0.05 0.39 Q20 1 0.5000 0.9504 0.8605 10.50000 0.05 0.39 Q21 1 0.5000 0.6126 0.5737 10.50000 0.05 0.39 Q22 1 0.6527 0.7806 0.7806 10.50000 0.05 0.39 Q23 1 0.6525 0.8475 0.7895 10.50000 0.05 0.39 Q24 1 0.4657 0.5343 0.5000 10.25000 0.05 0.37 Q25 1 0.5000 0.5589 0.5589 10.25000 0.05 0.36 Q26 1 0.5442 0.4672 0.7303 11.00000 0.05 0.36 Q27 1 0.4769 0.4581 0.7155 11.00000 0.05 0.36 Q28 1 0.5322 0.4678 0.6454 10.50000 0.05 0.36 Q29 1 0.5000 0.5353 0.9647 10.25000 0.05 0.35 Q30 1 0.5000 0.5781 0.8420 10.50000 0.05 0.35 ; _shelx_res_checksum 29983 _shelx_hkl_file ; 0 2 2 150.44 3.89 2 0 2 154.73 4.11 2 2 0 160.39 4.26 -2 -2 -2 50.98 1.97 2 2 2 52.98 1.99 -1 3 1 74.15 2.19 1 -1 3 74.32 1.72 -3 -1 -1 70.93 2.37 1 3 -1 72.56 2.03 -1 -1 -3 73.49 2.16 1 -3 1 75.25 2.02 1 1 3 72.22 2.10 -1 1 -3 73.26 1.84 -1 3 -1 73.62 2.01 3 1 1 74.58 2.42 1 3 1 73.03 2.30 -1 -3 1 72.12 1.97 1 -3 3 3.24 0.32 -3 -1 -3 2.78 0.56 -1 -3 -3 3.54 0.59 -3 -3 -1 3.30 0.59 3 3 -1 2.88 0.53 3 -1 3 2.77 0.54 -1 3 3 2.88 0.50 1 -3 3 3.05 0.30 -3 -3 1 3.36 0.52 3 3 1 2.66 0.57 -3 1 -3 4.01 0.61 3 1 3 3.09 0.60 1 3 3 3.54 0.60 1 -3 -3 2.82 0.49 -3 -3 -3 106.95 3.63 3 3 3 108.24 3.60 0 0 -4 111.04 2.45 0 -4 0 110.37 3.02 0 4 0 107.46 2.97 0 -4 2 0.64 0.23 0 4 -2 0.56 0.23 0 -4 -2 0.45 0.28 -2 0 -4 0.72 0.30 0 4 2 0.22 0.26 2 0 4 0.28 0.26 4 2 0 0.59 0.32 0 2 4 0.57 0.27 2 -4 0 0.53 0.25 0 -2 -4 0.40 0.24 2 4 0 0.43 0.30 -2 -4 0 0.48 0.29 4 0 2 0.58 0.34 2 -2 4 60.09 1.87 2 4 -2 60.95 1.97 2 -4 2 58.67 1.97 -2 -2 -4 61.77 2.41 -2 -4 -2 69.97 2.63 -4 -2 -2 61.69 2.55 2 4 2 59.14 2.44 2 2 4 67.62 2.41 -2 2 -4 62.73 2.02 -2 -4 2 59.19 1.80 2 -4 -2 60.67 2.27 4 2 2 58.23 2.46 -4 -4 0 5.90 0.89 0 -4 -4 7.25 0.86 0 4 -4 7.56 0.43 0 4 4 5.99 0.85 4 0 4 6.98 0.88 4 4 0 7.46 0.89 -4 0 -4 7.28 0.91 2 -4 4 264.07 5.67 -4 -2 -4 262.40 6.91 2 -4 4 266.41 5.45 4 4 -2 271.14 6.19 -2 -4 -4 261.45 6.76 -4 -4 -2 261.52 6.91 2 -4 -4 266.60 6.37 2 4 4 282.20 6.79 4 4 2 275.07 6.97 4 2 4 275.87 6.90 -4 -4 -4 331.18 8.48 4 4 4 335.03 8.41 1 5 -1 41.97 1.78 1 -5 1 42.01 1.74 -1 -1 -5 41.02 1.69 -1 -5 -1 41.58 1.96 -1 5 1 42.69 1.89 1 -1 5 41.03 1.10 -1 -5 1 40.99 1.75 1 1 5 41.18 1.58 -1 1 -5 43.30 1.42 5 1 1 42.10 2.10 1 -1 -5 39.70 1.46 1 -5 -1 41.71 1.87 -1 5 -1 41.08 1.73 1 -5 3 124.84 3.08 -3 -1 -5 117.34 3.83 -5 -3 -1 121.62 4.05 5 3 -1 123.87 3.83 -1 5 3 119.44 3.76 1 5 -3 121.42 3.11 3 -1 5 125.04 3.53 -1 -5 -3 125.87 4.00 1 -5 -3 127.54 3.90 1 5 3 123.47 3.92 -1 5 -3 123.62 3.19 -3 1 -5 125.43 3.69 -1 -5 3 120.51 2.74 5 3 1 124.39 4.08 3 1 5 128.65 3.84 5 -1 3 120.80 3.98 3 5 -1 103.98 3.51 -5 -1 -3 121.32 4.12 -1 3 5 127.49 3.53 -1 -3 -5 124.63 3.78 -3 -5 -1 127.90 4.06 3 5 1 122.45 4.00 5 1 3 125.95 4.12 1 -3 -5 124.43 3.57 1 3 5 125.09 3.68 -1 3 -5 123.67 2.78 -3 -5 1 121.54 3.61 -3 -3 -5 181.12 5.32 -5 -3 -3 178.23 5.47 -3 -5 -3 182.86 5.49 3 -3 5 181.47 4.43 3 5 -3 176.49 4.32 3 3 5 180.74 5.21 -3 3 -5 178.78 4.65 3 5 3 177.81 5.38 5 3 3 177.73 5.43 3 -5 -3 180.70 4.99 5 5 -1 84.77 3.24 -5 -1 -5 81.21 3.43 -1 5 5 83.64 3.14 1 5 -5 84.05 1.79 -5 -5 -1 82.06 3.41 -1 -5 -5 88.80 3.41 5 -1 5 80.28 3.20 5 1 5 89.75 3.47 -1 5 -5 86.60 2.29 1 5 5 83.43 3.24 1 -5 -5 86.95 3.21 -5 1 -5 83.16 3.33 -5 -5 1 84.69 3.15 5 5 1 88.67 3.53 5 -3 5 393.74 9.10 -3 -5 -5 390.09 9.72 -5 -5 -3 387.51 9.84 3 -5 5 386.91 8.29 -5 -3 -5 391.40 9.84 5 5 -3 437.69 8.84 3 -5 5 379.09 7.92 3 -5 -5 388.73 9.05 3 5 5 382.76 9.47 5 5 3 414.47 9.91 5 3 5 391.95 9.67 -5 -5 -5 476.87 11.74 5 5 5 488.06 11.70 0 -6 0 709.40 13.98 0 0 -6 705.00 12.88 0 6 0 699.12 13.91 0 -6 2 3.69 0.61 -2 0 -6 3.76 0.64 0 -6 -2 4.04 0.80 2 0 6 3.49 0.56 0 6 2 3.39 0.74 0 6 -2 3.72 0.62 6 2 0 3.72 0.75 6 4 0 20.96 1.64 -6 -4 0 22.38 1.64 -4 0 -6 20.75 1.56 0 -6 -4 18.86 1.53 0 -6 4 19.74 0.85 0 6 -4 18.18 1.03 4 0 6 18.04 1.39 0 6 4 20.65 1.52 0 2 6 3.82 0.60 2 6 0 3.43 0.71 6 0 2 3.40 0.78 -2 -6 0 2.77 0.69 -2 6 0 3.60 0.68 0 -2 -6 3.23 0.60 2 -6 0 4.10 0.72 -6 -2 -2 2.70 0.74 -2 6 2 3.52 0.73 -2 -6 -2 3.08 0.79 2 6 -2 2.78 0.58 2 -6 2 3.20 0.62 -2 -2 -6 3.00 0.67 2 -2 6 2.50 0.36 2 6 2 1.99 0.66 -2 -6 2 2.81 0.54 -2 2 -6 2.38 0.47 2 2 6 2.02 0.52 -2 6 -2 3.43 0.63 2 -6 -2 2.52 0.63 6 2 2 2.97 0.79 -4 -2 -6 129.62 4.48 -6 -4 -2 129.80 4.64 -2 -6 -4 129.67 4.55 2 6 -4 123.55 3.32 4 -2 6 142.46 4.01 -2 6 4 125.57 4.16 6 4 -2 119.80 4.03 2 -6 4 128.29 3.36 2 6 4 123.39 4.35 4 2 6 124.73 4.27 -4 2 -6 126.05 4.07 2 -6 -4 127.26 4.21 6 4 2 128.79 4.61 4 6 0 19.93 1.58 6 0 4 19.69 1.61 -6 0 -4 20.03 1.65 -4 -6 0 17.62 1.45 0 -4 -6 18.54 1.40 0 4 6 19.94 1.39 2 -4 6 124.20 2.55 6 -2 4 129.56 4.41 -2 -4 -6 122.33 4.27 2 -4 6 122.93 2.50 -6 -2 -4 126.97 4.61 -4 -6 -2 124.48 4.47 4 6 -2 123.65 3.92 -2 4 -6 124.60 3.37 2 -4 -6 120.87 3.89 -4 -6 2 129.64 3.78 6 2 4 124.04 4.52 4 6 2 127.22 4.51 2 4 6 124.81 4.15 4 6 -4 301.19 6.80 -6 -4 -4 310.65 8.51 -4 -6 -4 298.86 8.36 -4 -4 -6 296.90 8.21 6 4 4 291.39 8.26 4 6 4 309.29 8.35 4 4 6 331.82 8.29 0 6 -6 0.60 0.21 0 6 6 0.31 0.41 6 0 6 0.22 0.32 6 6 0 0.48 0.47 -6 0 -6 0.42 0.44 0 -6 -6 0.90 0.48 -6 -6 0 0.67 0.45 6 6 -2 85.89 3.43 2 -6 6 85.32 2.09 6 -2 6 89.19 3.57 2 6 -6 84.23 1.92 -2 -6 -6 85.72 3.74 2 -6 6 86.63 2.17 -6 -6 -2 85.10 3.83 -6 2 -6 80.85 3.57 2 -6 -6 83.56 3.45 2 6 6 82.86 3.58 6 2 6 87.20 3.78 6 6 2 86.22 3.87 -6 -6 -4 269.90 8.15 -4 -6 -6 274.21 8.05 4 -6 6 271.03 6.56 -6 -4 -6 266.79 8.09 6 -4 6 268.84 7.24 6 6 -4 266.14 6.72 4 6 6 274.01 7.82 4 -6 -6 278.59 7.35 6 6 4 268.83 8.01 6 4 6 264.09 7.85 -6 -6 -6 257.95 8.27 6 -6 6 274.93 7.34 6 6 6 272.56 8.25 -1 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9 7 65.21 3.64 3 -9 -7 67.35 3.56 7 3 9 64.21 3.60 -7 3 -9 68.75 3.59 9 7 3 68.53 3.93 5 -9 1 41.72 2.44 9 -1 5 40.88 2.79 -1 -5 -9 42.29 2.57 -5 -9 -1 39.64 2.67 5 9 -1 45.32 2.72 -9 -1 -5 43.45 2.95 -5 -9 1 40.64 2.49 5 9 1 46.96 2.91 -1 5 -9 41.85 1.53 5 -9 -1 40.41 2.49 9 1 5 47.57 3.03 1 -5 -9 41.15 2.43 1 5 9 39.74 2.33 -5 -9 -3 1.12 0.69 9 -3 5 0.87 0.64 5 9 -3 0.50 0.40 -9 -3 -5 0.89 0.63 5 -9 3 0.49 0.44 -3 -5 -9 1.91 0.75 3 -5 -9 0.75 0.47 3 5 9 1.06 0.59 -5 -9 3 1.33 0.53 5 9 3 0.78 0.62 5 -9 -3 1.37 0.61 9 3 5 1.39 0.72 -3 5 -9 0.72 0.38 -9 -5 -5 24.26 2.36 5 9 -5 28.40 1.87 -5 -9 -5 26.40 2.45 -5 -5 -9 23.24 2.21 5 -9 5 25.67 1.73 5 -5 9 25.52 1.57 5 9 5 24.29 2.31 5 5 9 23.19 2.06 9 5 5 24.42 2.34 5 -9 -5 26.78 2.18 -7 -5 -9 7.18 1.55 7 -5 9 10.03 1.28 5 -9 7 7.83 0.95 -9 -7 -5 9.54 1.82 9 7 -5 10.56 1.38 5 9 -7 7.67 0.88 -5 -9 -7 7.87 1.65 5 -9 -7 8.30 1.44 9 7 5 7.54 1.70 7 5 9 7.29 1.45 5 9 7 7.81 1.58 -7 -9 -1 329.69 9.60 -1 -7 -9 345.36 9.50 -9 -1 -7 341.35 10.07 -1 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1.71 7 11 -11 1.05 0.56 7 -11 11 2.23 0.58 7 -11 11 2.01 0.67 11 11 -7 3.23 1.03 11 -7 11 3.00 1.09 -11 -11 -7 1.16 1.04 -11 -7 -11 0.83 1.00 -7 -11 -11 0.97 0.90 7 11 11 2.60 1.14 7 -11 -11 1.47 0.84 11 7 11 1.86 1.01 11 11 7 3.02 1.25 11 -11 9 15.07 1.98 11 -9 11 16.85 2.00 9 -11 11 16.25 1.56 -11 -11 -9 13.52 2.67 -11 -9 -11 14.37 2.68 -9 -11 -11 13.06 2.59 11 11 -9 14.54 1.80 9 -11 11 16.68 1.82 9 11 -11 17.90 1.62 11 9 11 19.95 2.58 9 -11 -11 14.23 2.25 9 11 11 14.95 2.51 11 11 9 18.15 2.89 11 11 -11 0.00 0.59 11 -11 11 1.48 0.81 -11 -11 -11 -0.10 0.77 11 -11 -11 0.52 0.71 11 11 11 0.49 0.80 0 -12 0 128.46 5.00 0 0 -12 124.62 3.97 0 12 0 131.41 5.02 -2 0 -12 2.67 0.72 0 -12 -2 2.88 1.07 0 12 2 2.28 0.81 2 0 -12 2.14 0.52 0 -12 2 4.02 1.02 0 12 -2 3.60 0.99 0 12 4 17.36 1.88 12 4 0 15.46 1.95 4 0 12 15.22 1.29 -4 0 -12 16.87 1.74 0 -12 -4 14.60 1.83 0 -12 4 17.20 1.53 0 12 -4 13.75 1.47 6 0 12 0.34 0.46 0 -12 6 0.32 0.31 12 6 0 0.52 0.67 -6 0 -12 -0.04 0.52 0 -12 -6 0.19 0.59 0 12 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39.25 2.88 12 6 -2 38.36 2.95 2 -12 6 40.81 2.15 6 -2 12 37.62 2.20 6 2 12 40.10 2.66 2 -12 -6 37.75 2.94 2 12 6 39.99 3.09 -6 2 -12 39.10 2.79 -2 12 -6 43.57 2.50 -2 -12 6 40.53 1.61 12 6 2 37.63 3.14 -12 -8 -2 6.23 1.55 2 -12 8 4.46 0.52 2 12 -8 5.48 1.01 12 8 -2 4.94 1.29 -2 -12 -8 5.47 1.51 -2 12 8 4.26 1.21 2 -12 8 4.69 0.52 -8 -2 -12 3.27 1.11 8 -2 12 4.24 1.10 2 -12 -8 4.08 1.19 12 8 2 6.31 1.64 -8 2 -12 7.22 1.50 8 2 12 5.49 1.37 2 12 8 4.87 1.36 -2 -12 -10 2.77 1.19 -12 -10 -2 2.89 1.17 12 10 -2 2.25 0.99 2 12 -10 3.71 0.76 -10 -2 -12 2.18 1.13 10 -2 12 2.49 0.97 -2 12 10 4.30 1.21 10 2 12 3.52 1.13 2 12 10 3.38 1.12 -10 2 -12 2.53 1.10 12 10 2 4.75 1.49 2 -12 -10 3.46 1.15 0 -4 -12 16.84 1.66 -4 -12 0 16.48 1.89 0 4 -12 16.19 0.89 12 0 4 15.98 2.09 4 -12 0 14.48 1.68 4 12 0 16.05 1.86 4 12 -2 100.22 4.49 4 -12 2 109.12 4.42 -4 -12 -2 109.74 5.05 12 -2 4 103.16 5.16 -2 -4 -12 104.80 4.53 4 12 2 112.38 5.06 -4 -12 2 107.89 4.44 2 -4 -12 110.73 4.23 12 2 4 104.96 5.22 -2 4 -12 103.37 3.51 2 4 12 108.47 4.06 4 -12 -2 99.08 4.54 -4 -12 -4 250.53 8.43 -4 -4 -12 241.38 7.90 4 -12 4 243.84 6.95 4 12 -4 238.55 7.23 4 -4 -12 234.19 6.84 4 -12 -4 234.61 7.76 4 4 12 238.03 7.11 -4 -12 4 239.28 6.52 4 12 4 231.78 8.02 12 4 4 234.16 8.43 -4 4 -12 233.50 6.77 4 -12 6 150.60 4.88 6 -4 12 150.23 4.49 -12 -6 -4 154.84 6.78 -6 -4 -12 160.41 6.53 -4 -12 -6 153.21 6.61 4 12 -6 148.98 5.23 12 6 -4 156.98 6.08 4 -12 -6 143.45 5.98 6 4 12 147.23 5.76 12 6 4 155.19 6.76 -6 4 -12 156.42 5.74 4 12 6 155.63 6.44 8 -4 12 17.46 1.76 12 8 -4 17.49 2.07 4 -12 8 18.69 1.38 4 12 -8 16.31 1.56 -12 -8 -4 13.45 2.31 -8 -4 -12 19.59 2.49 -4 -12 -8 15.78 2.50 4 12 8 17.69 2.23 12 8 4 17.25 2.61 4 -12 -8 14.35 2.18 -8 4 -12 20.07 2.20 8 4 12 21.34 2.19 12 10 -4 10.41 1.93 4 12 -10 12.59 1.27 -12 -10 -4 13.86 2.38 -10 -4 -12 9.54 2.02 -4 -12 -10 15.83 2.57 10 -4 12 11.64 1.79 4 12 10 11.58 2.03 4 -12 -10 13.71 2.17 12 10 4 14.84 2.57 10 4 12 13.23 2.17 12 0 6 0.22 0.61 6 -12 0 -0.17 0.47 0 -6 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2.37 0.75 6 -12 10 2.44 0.67 -12 -10 -6 1.50 0.99 10 -6 12 2.13 0.86 12 10 -6 2.53 1.02 6 -12 10 2.32 0.63 -10 -6 -12 1.18 0.88 -6 -12 -10 1.62 1.09 10 6 12 1.43 0.87 6 12 10 3.42 1.21 6 -12 -10 2.02 0.99 12 10 6 2.09 1.23 8 -12 0 45.83 3.12 -8 -12 0 46.57 3.27 8 12 0 49.03 3.47 0 8 12 47.95 2.98 0 8 -12 46.90 1.71 12 0 8 43.20 3.37 0 -8 -12 47.97 3.28 -8 -12 -2 4.77 1.33 8 12 -2 5.19 1.34 12 -2 8 5.20 1.38 -12 -2 -8 5.02 1.47 -2 -8 -12 5.34 1.38 8 -12 2 4.81 1.12 12 2 8 4.21 1.37 2 -8 -12 5.35 1.31 -8 -12 2 4.10 1.08 8 -12 -2 5.15 1.31 8 12 2 4.76 1.40 2 8 12 5.97 1.24 -12 -4 -8 19.92 2.50 8 12 -4 17.07 2.05 -8 -12 -4 15.42 2.38 -4 -8 -12 17.44 2.21 12 -4 8 16.08 2.13 8 -12 4 18.61 1.85 4 8 12 18.64 2.10 8 12 4 15.69 2.46 4 -8 -12 17.64 1.94 8 -12 -4 21.84 2.29 12 4 8 19.34 2.41 12 -6 8 7.30 1.69 6 -8 12 8.81 0.67 6 -8 12 7.71 0.70 -12 -6 -8 5.83 1.63 8 -12 6 6.50 1.26 8 12 -6 6.87 1.40 -8 -12 -6 8.10 1.84 -6 -8 -12 9.46 2.04 6 -8 -12 6.98 1.46 8 -12 -6 7.86 1.60 8 12 6 6.98 1.77 6 8 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169.39 6.10 -3 -3 -13 187.33 6.46 3 -13 3 178.50 5.94 -3 13 3 179.90 6.56 -3 -13 -3 181.35 6.96 3 13 3 174.54 6.69 3 -13 -3 177.31 6.58 13 3 3 175.53 7.16 -3 13 -3 169.83 5.99 3 -3 -13 175.12 5.55 -3 -13 3 168.51 5.79 -3 3 -13 171.36 5.43 3 3 13 169.63 5.40 -5 -3 -13 251.13 8.32 -3 -13 -5 243.02 8.65 3 13 -5 248.50 7.38 13 5 -3 231.73 8.13 3 -13 5 250.41 7.06 -3 13 5 245.52 8.18 5 -3 13 240.26 5.56 5 3 13 245.89 7.34 3 13 5 246.32 8.45 3 -13 -5 246.74 8.31 13 5 3 258.33 9.06 -3 -13 5 258.35 6.54 -5 3 -13 240.34 7.46 7 -3 13 59.54 2.91 -3 -13 -7 59.55 4.11 3 13 -7 60.64 3.07 3 -13 7 61.04 2.73 13 7 -3 60.39 3.92 -7 -3 -13 64.60 4.11 3 13 7 70.07 4.26 -7 3 -13 60.61 3.66 3 -13 -7 60.12 3.87 7 3 13 60.63 3.54 13 7 3 60.49 4.17 3 -13 9 8.14 0.65 13 9 -3 7.63 1.75 3 -13 9 8.56 0.67 9 -3 13 8.68 1.51 -3 -13 -9 7.69 1.71 -13 -9 -3 5.66 1.47 -9 -3 -13 7.92 1.89 3 13 -9 10.61 1.25 3 13 9 4.86 1.39 13 9 3 6.88 1.87 9 3 13 6.86 1.52 3 -13 -9 5.81 1.50 -9 3 -13 8.27 1.70 -13 -11 -3 41.99 3.67 -3 -13 -11 39.13 3.59 3 13 -11 38.42 2.15 -11 -3 -13 39.60 3.68 11 -3 13 37.33 3.03 13 11 -3 35.35 3.24 3 13 11 42.39 3.43 3 -13 -11 35.80 3.24 13 11 3 41.25 3.74 11 3 13 31.74 3.06 -1 -5 -13 58.76 3.46 5 13 -1 67.28 3.85 -5 -13 -1 65.55 3.93 13 -1 5 65.05 4.20 5 -13 1 61.95 3.47 1 5 13 62.74 3.09 5 -13 -1 63.47 3.64 5 13 1 63.28 3.86 -5 -13 1 66.59 3.71 13 1 5 65.62 4.19 -1 5 -13 60.76 2.34 1 -5 -13 67.81 3.51 -3 -5 -13 249.71 8.18 -5 -13 -3 249.61 8.69 13 -3 5 248.09 8.89 5 -13 3 258.14 7.65 5 13 -3 233.47 7.77 3 -5 -13 261.55 7.60 5 -13 -3 239.27 8.07 13 3 5 255.78 9.09 3 5 13 243.26 7.33 -5 -13 3 251.79 7.42 5 13 3 232.85 8.35 -3 5 -13 249.88 6.75 -5 -13 -5 300.24 9.99 5 -13 5 303.40 8.27 5 13 -5 295.20 8.63 -5 -5 -13 296.60 9.66 5 -13 -5 296.17 9.35 13 5 5 289.28 10.03 -5 5 -13 298.74 8.41 5 5 13 294.78 8.74 5 13 5 290.15 9.67 -5 -13 5 303.55 7.37 5 -5 -13 284.02 8.29 -7 -5 -13 125.40 5.98 13 7 -5 108.95 5.18 -5 -13 -7 107.19 5.75 5 13 -7 109.54 4.48 7 -5 13 106.02 3.77 5 -13 7 111.33 4.18 -13 -7 -5 116.06 6.12 7 5 13 115.07 5.27 5 -13 -7 102.54 5.24 13 7 5 112.03 5.90 5 13 7 116.96 5.80 -7 5 -13 113.12 5.07 5 -13 9 26.13 1.79 5 -13 9 26.48 1.72 -5 -13 -9 25.53 2.94 5 13 -9 25.63 2.00 13 9 -5 25.72 2.57 9 -5 13 25.83 2.17 -13 -9 -5 26.94 3.01 -9 -5 -13 35.15 3.33 5 13 9 24.35 2.68 13 9 5 26.27 2.89 5 -13 -9 29.47 2.84 9 5 13 27.82 2.78 -13 -11 -5 60.19 4.63 -5 -13 -11 55.19 4.42 13 11 -5 68.43 4.28 11 -5 13 56.11 3.58 -11 -5 -13 61.25 4.65 5 13 -11 58.03 2.84 13 11 5 59.21 4.53 11 5 13 59.94 4.28 5 13 11 60.66 4.28 5 -13 -11 52.47 3.93 -1 -7 -13 1.06 0.76 7 13 -1 -0.24 0.50 7 -13 1 1.76 0.82 13 -1 7 0.57 0.84 -7 -13 -1 1.18 0.81 -1 7 -13 0.60 0.29 -7 -13 1 0.52 0.69 13 1 7 1.03 0.81 1 -7 -13 1.25 0.77 1 7 13 1.38 0.68 7 -13 -1 -0.32 0.35 7 13 1 0.03 0.63 7 -13 3 59.00 3.43 -3 -7 -13 59.45 3.88 13 -3 7 60.60 4.15 7 13 -3 61.27 3.75 -7 -13 -3 63.65 4.18 7 13 3 62.19 4.10 3 7 13 62.53 3.55 7 -13 -3 57.72 3.69 -3 7 -13 62.59 2.87 -7 -13 3 59.30 3.31 13 3 7 62.79 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26.75 2.76 13 1 13 33.82 3.26 1 -13 -13 29.36 3.17 13 13 1 30.69 3.28 -3 -13 -13 111.37 6.30 -13 -13 -3 110.67 6.29 3 13 -13 107.29 3.56 13 -3 13 105.79 5.52 -13 -3 -13 99.76 6.18 13 13 -3 102.10 5.65 3 -13 -13 106.02 5.77 3 13 13 111.89 5.83 13 3 13 105.91 5.95 13 13 3 110.46 6.31 -5 -13 -13 142.54 7.42 5 13 -13 140.53 4.47 13 -5 13 139.86 6.35 13 13 -5 147.99 6.76 -13 -5 -13 148.73 7.71 -13 -13 -5 150.90 7.64 5 -13 -13 145.29 6.91 13 13 5 138.09 7.32 13 5 13 162.43 7.52 5 13 13 137.31 6.84 -7 -13 -13 59.13 4.90 7 13 -13 57.31 2.79 13 13 -7 57.92 4.05 -13 -7 -13 54.17 4.78 13 -7 13 53.96 3.81 -13 -13 -7 55.79 4.74 7 -13 -13 60.06 4.25 13 13 7 59.54 4.82 13 7 13 58.94 4.56 7 13 13 61.99 4.50 13 13 -9 16.95 2.50 -13 -13 -9 15.62 3.11 -13 -9 -13 16.63 3.02 9 -13 13 16.64 1.56 9 13 -13 15.77 1.70 13 -13 9 14.03 2.40 13 -9 13 16.23 2.13 9 -13 13 17.57 1.46 -9 -13 -13 13.51 2.68 9 13 13 19.39 2.99 13 9 13 14.86 2.80 13 13 9 15.61 3.05 9 -13 -13 19.18 2.87 -13 -13 -11 35.30 4.12 -13 -11 -13 41.34 4.49 11 13 -13 36.90 2.78 13 -13 11 35.07 3.21 13 -11 13 34.53 3.07 13 11 -13 35.41 2.79 13 13 -11 35.77 2.97 11 -13 13 36.93 2.80 11 -13 13 38.19 2.47 -11 -13 -13 37.29 4.16 11 13 13 30.14 3.50 13 13 11 37.16 3.86 13 11 13 36.25 3.83 11 -13 -13 40.77 3.68 13 -13 -11 36.01 3.54 -13 -13 -13 82.86 6.29 13 -13 13 79.42 4.53 13 -13 13 75.62 3.97 13 13 -13 71.37 4.20 13 13 13 72.56 5.52 13 -13 -13 75.05 5.11 0 14 0 59.15 3.54 0 0 -14 54.89 2.66 0 -14 0 55.37 3.45 0 14 2 1.44 0.91 14 2 0 0.64 0.77 2 0 -14 1.06 0.43 0 14 -2 0.48 0.70 -2 0 -14 0.51 0.57 0 -14 -2 0.33 0.59 0 -14 2 0.45 0.66 0 -14 4 46.92 2.79 0 14 -4 53.90 3.08 0 14 4 47.71 3.34 4 0 14 49.25 2.22 14 4 0 47.86 3.67 0 -14 -4 53.27 3.60 -4 0 -14 49.88 3.12 6 0 14 16.99 1.56 14 6 0 14.09 2.25 0 -14 -6 13.48 2.22 0 -14 6 14.57 1.36 0 14 -6 13.33 1.55 0 14 6 11.96 1.99 -6 0 -14 13.46 2.03 -8 0 -14 12.08 2.13 0 -14 -8 7.54 1.72 0 14 8 10.08 1.92 8 0 14 11.20 1.69 14 8 0 12.37 2.34 0 14 -8 10.09 1.47 10 0 14 9.56 1.80 14 10 0 11.71 2.28 0 -14 -10 9.00 1.89 0 14 -10 10.02 1.24 0 14 10 10.24 1.94 -10 0 -14 8.76 1.97 0 14 12 8.60 1.99 0 14 -12 7.16 1.14 0 -14 -12 7.34 1.66 12 0 14 6.80 1.61 -12 0 -14 4.19 1.49 14 12 0 8.67 1.96 0 -2 -14 0.42 0.39 2 -14 0 0.28 0.62 14 0 2 0.37 0.64 -2 14 0 1.30 0.71 0 2 -14 0.57 0.34 2 14 0 0.70 0.71 -2 -14 0 1.40 0.71 -2 14 2 19.98 2.18 -2 -14 -2 17.88 2.09 2 14 -2 19.53 2.01 -2 -2 -14 19.75 1.91 2 2 -14 18.17 1.18 2 -14 2 19.42 1.91 2 -2 -14 20.71 1.74 -2 14 -2 17.49 1.92 2 2 14 20.05 1.44 -2 2 -14 18.07 1.63 -2 -14 2 18.97 1.98 2 14 2 17.68 2.11 14 2 2 20.25 2.49 2 -14 -2 20.09 2.18 2 -14 4 124.68 4.82 4 -2 14 125.31 2.91 2 14 -4 126.82 5.07 -4 -2 -14 129.16 5.44 14 4 -2 125.34 5.83 -2 -14 -4 138.02 6.07 -2 14 4 116.08 5.39 2 -14 -4 116.48 5.51 -2 -14 4 133.95 4.83 -2 14 -4 120.23 4.95 2 14 4 127.02 5.75 4 -2 -14 127.97 4.45 14 4 2 127.51 6.16 -4 2 -14 128.91 4.97 4 2 14 127.41 4.42 6 -2 14 63.77 2.74 -6 -2 -14 62.39 3.94 2 -14 6 64.72 3.04 2 14 -6 62.82 3.31 -2 -14 -6 67.17 4.38 -2 14 6 62.90 3.97 14 6 -2 65.02 4.16 6 2 14 60.72 3.29 -2 -14 6 63.99 2.60 -2 14 -6 68.51 3.48 2 -14 -6 64.73 4.13 14 6 2 62.30 4.30 -6 2 -14 65.10 3.78 2 14 6 66.43 4.13 2 14 -8 0.05 0.56 -2 -14 -8 1.81 0.91 2 -14 8 0.87 0.40 -2 14 8 1.21 0.80 8 -2 14 0.78 0.49 -8 -2 -14 0.29 0.68 14 8 -2 0.96 1.04 -8 2 -14 0.86 0.73 2 -14 -8 1.51 0.88 8 2 14 1.47 0.86 -2 14 -8 0.39 0.50 2 14 8 0.21 0.71 14 8 2 0.30 0.71 14 10 -2 1.32 0.92 -2 -14 -10 -0.35 0.76 -10 -2 -14 0.98 0.95 10 -2 14 -0.20 0.51 -2 14 10 1.21 0.78 2 14 -10 -0.01 0.44 14 10 2 1.75 1.07 10 2 14 -0.12 0.63 2 14 10 0.66 0.89 -10 2 -14 0.22 0.89 2 -14 -10 0.44 0.86 12 -2 14 38.97 3.21 -2 -14 -12 39.76 3.76 -14 -12 -2 38.46 3.63 -12 -2 -14 39.16 3.78 14 12 -2 32.39 3.36 2 14 -12 39.31 2.24 12 2 14 39.24 3.36 2 14 12 36.67 3.34 2 -14 -12 34.91 3.39 -12 2 -14 35.51 3.59 14 12 2 38.98 3.70 14 0 4 52.24 3.89 -4 -14 0 52.71 3.46 0 4 -14 52.12 2.04 4 -14 0 50.70 3.27 4 14 0 51.94 3.46 0 -4 -14 57.65 3.27 4 -14 2 129.00 5.24 -4 -14 -2 127.05 5.79 -2 -4 -14 129.72 5.40 4 14 -2 124.26 5.42 14 -2 4 126.22 6.18 14 2 4 139.39 6.45 2 -4 -14 130.44 4.98 4 -14 -2 123.07 5.54 4 14 2 133.92 5.85 2 4 14 127.88 4.57 -4 -14 2 126.53 5.24 -2 4 -14 128.13 4.29 4 -14 4 223.52 7.41 -4 -14 -4 259.75 9.15 -4 -4 -14 277.73 8.87 4 14 -4 268.58 8.21 4 4 14 273.82 7.74 4 14 4 264.93 9.06 -4 -14 4 263.06 7.46 4 -4 -14 263.65 7.63 -4 4 -14 265.37 7.60 4 -14 -4 259.18 8.75 14 4 4 273.52 9.75 4 14 -6 174.66 6.12 4 -14 6 185.14 5.87 -4 -14 -6 181.25 7.64 14 6 -4 166.73 6.91 6 -4 14 176.17 4.43 -6 -4 -14 190.08 7.44 -6 4 -14 188.36 6.60 6 4 14 177.24 6.40 4 14 6 175.97 7.29 6 -4 -14 176.53 5.98 4 -14 -6 169.31 7.01 14 6 4 181.17 7.72 -4 -14 6 175.51 4.67 -8 -4 -14 47.09 3.74 -14 -8 -4 40.87 3.65 -4 -14 -8 38.99 3.67 8 -4 14 42.99 2.49 4 14 -8 45.42 2.73 14 8 -4 38.37 3.28 4 -14 8 40.12 2.24 4 -14 -8 45.53 3.53 8 4 14 40.70 3.10 4 14 8 40.82 3.50 14 8 4 40.83 3.61 -8 4 -14 38.35 3.09 14 10 -4 26.04 2.79 10 -4 14 27.50 2.38 4 -14 10 26.22 1.04 -4 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3.45 1.56 8 -14 10 3.19 0.99 10 -8 14 4.12 1.06 8 -14 -10 2.27 1.11 10 8 14 4.03 1.40 8 14 10 3.70 1.30 14 10 8 3.25 1.54 8 14 -12 10.64 1.59 12 -8 14 13.20 1.98 -14 -12 -8 13.02 2.75 -12 -8 -14 10.52 2.53 8 -14 12 11.66 1.22 14 12 -8 11.40 2.16 8 -14 12 10.52 1.30 -8 -14 -12 11.36 2.58 14 12 8 11.16 2.53 8 14 12 9.91 2.21 12 8 14 11.48 2.43 8 -14 -12 12.65 2.38 0 -10 -14 7.77 1.72 -10 -14 0 10.06 1.95 10 -14 0 11.16 1.94 10 14 0 9.44 2.04 14 0 10 8.43 1.97 0 10 14 9.04 1.69 10 14 -2 2.35 1.15 2 10 -14 0.45 0.24 -2 -10 -14 1.08 1.03 14 -2 10 0.42 0.67 -10 -14 -2 -0.32 0.64 -14 -2 -10 0.56 0.92 10 -14 2 -0.01 0.58 14 2 10 1.47 1.01 2 -10 -14 0.15 0.71 10 14 2 0.87 0.78 2 10 14 0.97 0.69 -10 -14 2 0.99 0.77 10 -14 -2 0.23 0.71 -10 -14 -4 28.46 3.10 10 -14 4 26.09 2.44 10 14 -4 31.24 2.97 -4 -10 -14 22.28 2.80 -14 -4 -10 27.02 3.16 14 -4 10 30.17 3.03 10 14 4 28.92 3.15 4 10 14 29.54 2.78 4 -10 -14 23.61 2.53 10 -14 -4 26.63 2.73 14 4 10 29.39 3.14 -14 -6 -10 3.77 1.61 10 14 -6 6.14 1.49 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12.71 2.34 14 -10 12 5.98 1.54 10 -12 14 8.86 1.33 -14 -10 -12 8.51 2.61 -10 -12 -14 7.42 2.17 12 14 -10 9.80 1.81 12 -14 10 8.19 1.81 10 12 -14 8.41 1.35 14 10 -12 8.67 1.73 12 -14 10 6.35 1.45 10 -12 14 6.46 1.03 -12 -14 -10 6.60 2.05 12 14 10 12.47 2.58 10 12 14 7.89 1.99 10 -12 -14 6.26 1.82 12 -14 -10 7.46 1.83 14 10 12 8.94 2.22 -12 -14 -12 39.60 4.42 14 -12 12 41.62 3.47 12 12 -14 42.45 2.87 -12 -12 -14 47.15 4.62 12 -14 12 39.45 2.82 12 -12 14 40.21 2.95 -14 -12 -12 38.03 4.33 12 14 -12 40.93 3.19 12 -12 14 43.54 2.68 12 -14 12 42.47 3.22 14 12 -12 44.82 3.39 12 -12 -14 38.35 3.59 12 -14 -12 42.13 3.90 12 12 14 43.99 4.14 12 14 12 44.44 4.26 14 12 12 38.61 4.04 0 14 14 22.96 2.71 14 0 14 22.13 3.14 14 14 0 23.48 3.06 -14 0 -14 26.59 3.37 0 -14 -14 24.99 3.09 14 -2 14 51.93 4.03 -14 -14 -2 55.88 4.48 2 14 -14 55.67 2.52 14 14 -2 56.92 4.47 -2 -14 -14 59.14 4.76 -14 -2 -14 59.82 4.88 2 14 14 53.68 4.11 14 14 2 63.02 4.78 2 -14 -14 58.80 4.51 14 2 14 54.31 4.25 -4 -14 -14 132.46 7.26 14 14 -4 120.66 6.44 -14 -14 -4 127.24 7.18 -14 -4 -14 122.23 7.23 4 14 -14 123.65 4.08 14 -4 14 125.14 6.23 14 14 4 136.82 7.37 4 -14 -14 119.38 6.45 14 4 14 118.38 6.58 4 14 14 137.02 6.78 14 -6 14 84.53 4.92 -14 -6 -14 92.56 6.31 14 14 -6 81.20 5.15 -14 -14 -6 85.97 6.01 6 14 -14 84.43 3.46 -6 -14 -14 81.73 5.86 6 -14 -14 82.54 5.32 6 14 14 87.95 5.53 14 14 6 81.97 5.85 14 6 14 83.18 5.62 -14 -14 -8 21.90 3.68 -14 -8 -14 23.05 3.64 -8 -14 -14 20.39 3.42 8 14 -14 20.48 1.91 14 -8 14 21.47 2.53 14 14 -8 25.56 2.97 8 -14 -14 26.10 3.03 14 8 14 15.61 2.92 8 14 14 26.81 3.19 14 14 8 28.95 4.60 14 -10 14 15.71 2.46 -14 -14 -10 16.88 3.25 -10 -14 -14 14.74 3.06 10 -14 14 19.11 1.68 14 -14 10 17.53 2.80 10 -14 14 20.83 1.59 10 14 -14 18.25 2.01 14 14 -10 18.94 2.83 -14 -10 -14 19.36 3.60 10 -14 -14 21.84 2.84 10 14 14 17.55 3.11 14 10 14 15.96 2.97 14 -14 -10 22.26 2.79 12 -14 14 41.93 2.70 -12 -14 -14 50.54 5.01 14 -14 12 43.69 3.69 14 -14 12 51.78 3.48 14 -12 14 49.81 3.70 14 12 -14 45.79 3.39 14 14 -12 54.18 3.93 12 -14 14 51.98 3.31 12 14 -14 44.39 3.25 -14 -12 -14 50.07 5.05 -14 -14 -12 56.00 5.33 12 14 14 49.65 4.73 12 -14 -14 57.10 4.57 14 -14 -12 46.52 4.26 14 -12 -14 52.67 4.34 14 14 12 50.07 4.73 14 12 14 50.59 4.63 14 -14 14 50.75 3.72 14 -14 14 51.50 3.31 14 14 -14 52.67 3.75 -14 -14 -14 59.40 5.62 14 -14 -14 57.43 4.72 -1 -15 -1 23.60 2.34 -1 -1 -15 22.38 1.93 1 15 -1 20.14 2.10 -1 15 1 25.97 2.45 1 -15 1 21.55 2.20 1 1 -15 21.31 1.54 -1 -15 1 22.16 2.26 1 -15 -1 20.83 2.27 1 -1 -15 23.00 1.83 1 15 1 23.05 2.34 15 1 1 19.56 2.48 -1 15 -1 18.41 2.10 -1 1 -15 21.46 1.74 15 3 -1 8.78 1.89 -1 15 3 8.72 1.70 3 1 -15 8.72 0.98 1 15 -3 10.72 1.69 1 -15 3 7.87 1.52 -1 -15 -3 5.40 1.38 -3 -1 -15 5.16 1.16 -3 1 -15 9.24 1.50 1 -15 -3 8.40 1.70 15 3 1 7.51 1.70 3 1 15 8.94 0.96 1 15 3 13.00 2.11 3 -1 -15 10.35 1.18 -1 -15 3 7.51 1.44 -1 15 -3 7.74 1.47 -5 -1 -15 22.57 2.34 1 -15 5 20.11 1.89 15 5 -1 18.91 2.46 5 -1 15 21.40 1.42 -1 15 5 24.09 2.54 -1 -15 -5 22.20 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19.57 2.20 3 15 7 16.73 2.58 7 3 15 18.56 2.01 15 7 3 14.63 2.60 3 -15 9 0.31 0.31 -3 -15 -9 -0.42 0.75 15 9 -3 -0.06 0.69 -9 -3 -15 -1.04 0.69 3 -15 9 0.07 0.30 9 -3 15 0.29 0.62 3 15 -9 0.58 0.60 -9 3 -15 0.33 0.64 3 15 9 0.70 0.76 15 9 3 -0.91 0.61 3 -15 -9 0.18 0.60 9 3 15 0.66 0.85 -3 -15 -11 11.60 2.51 -11 -3 -15 11.98 2.44 15 11 -3 15.12 2.65 11 -3 15 11.38 1.83 3 15 -11 13.06 1.52 3 15 11 9.80 2.00 -11 3 -15 9.96 2.15 11 3 15 15.08 2.34 15 11 3 15.65 2.84 3 -15 -11 10.08 2.16 -3 -15 -13 57.74 4.72 13 -3 15 58.27 4.09 3 15 -13 56.94 2.80 -13 -3 -15 60.69 4.98 15 13 -3 56.63 4.37 -15 -13 -3 59.58 4.74 15 13 3 58.15 4.76 3 15 13 56.54 4.33 13 3 15 61.70 4.43 3 -15 -13 58.30 4.49 1 5 -15 20.61 1.07 5 -15 1 21.82 2.23 15 -1 5 19.96 2.57 -1 -5 -15 21.05 2.20 5 15 -1 24.74 2.52 -5 -15 -1 22.60 2.44 5 -15 -1 22.68 2.32 5 15 1 21.97 2.48 -1 5 -15 22.70 1.56 1 -5 -15 24.17 2.23 -5 -15 1 24.18 2.42 15 1 5 20.18 2.61 5 -15 3 86.87 4.32 -5 -15 -3 86.10 5.06 5 15 -3 89.58 4.68 15 -3 5 96.38 5.51 -3 -5 -15 89.58 4.78 3 5 15 95.15 4.12 5 15 3 89.37 5.02 15 3 5 93.23 5.48 -3 5 -15 88.76 3.72 3 -5 -15 97.12 4.39 5 -15 -3 82.19 4.64 -5 -15 3 94.39 4.38 5 15 -5 129.08 5.43 -5 -15 -5 131.34 6.44 5 -15 5 124.66 5.03 -5 -5 -15 123.65 6.00 5 -5 -15 121.68 5.04 5 5 15 126.79 5.25 15 5 5 115.55 6.26 5 -15 -5 127.78 6.01 -5 5 -15 128.17 5.12 5 15 5 119.89 6.05 -5 -15 5 121.32 4.43 15 7 -5 29.00 2.86 5 15 -7 30.81 2.46 -5 -15 -7 30.07 3.24 5 -15 7 32.96 2.32 7 -5 15 32.10 1.54 -7 -5 -15 33.38 3.23 15 7 5 40.80 3.74 -7 5 -15 36.25 2.92 5 -15 -7 34.52 3.20 5 15 7 34.58 3.23 7 -5 -15 29.50 2.46 7 5 15 33.69 2.78 -5 -15 -9 0.79 1.09 5 15 -9 2.79 0.90 -9 -5 -15 3.20 1.24 5 -15 9 2.13 0.67 9 -5 15 1.25 0.69 15 9 -5 1.38 0.79 -15 -9 -5 1.02 0.87 15 9 5 1.21 1.05 9 5 15 2.00 1.08 5 15 9 0.63 0.89 5 -15 -9 2.62 1.24 -5 -15 -11 16.83 2.93 15 11 -5 22.78 2.84 5 15 -11 21.31 1.96 -15 -11 -5 19.95 3.16 -11 -5 -15 24.98 3.25 11 -5 15 23.91 2.30 5 15 11 19.07 2.93 15 11 5 20.88 3.38 11 5 15 23.83 2.74 5 -15 -11 23.86 2.86 -5 -15 -13 73.60 5.46 -13 -5 -15 78.07 5.71 15 13 -5 74.04 5.04 5 15 -13 80.51 3.49 -15 -13 -5 76.92 5.59 13 -5 15 77.86 4.53 5 -15 -13 80.15 5.22 5 15 13 69.88 4.93 13 5 15 73.87 5.16 15 13 5 74.98 5.54 15 -1 7 4.01 1.38 7 -15 1 2.51 1.03 -1 -7 -15 3.68 1.20 -7 -15 -1 0.30 0.65 1 7 -15 2.38 0.35 7 15 -1 1.73 0.97 7 -15 -1 1.76 0.89 1 7 15 2.60 0.92 -7 -15 1 2.84 1.06 1 -7 -15 2.26 1.03 7 15 1 1.52 0.72 15 1 7 3.89 1.42 -1 7 -15 2.79 0.66 -3 -7 -15 14.35 2.30 7 15 -3 19.09 2.32 7 -15 3 18.66 2.02 15 -3 7 16.38 2.72 -7 -15 -3 16.12 2.55 7 15 3 16.05 2.57 15 3 7 17.05 2.72 -3 7 -15 16.65 1.61 3 -7 -15 19.91 2.16 3 7 15 17.65 2.03 -7 -15 3 19.03 2.05 7 -15 -3 17.75 2.20 -7 -15 -5 30.70 3.21 15 -5 7 34.75 3.30 -5 -7 -15 31.17 3.03 7 15 -5 33.17 2.84 7 -15 5 33.38 2.58 5 7 15 33.45 2.83 15 5 7 30.48 3.22 7 15 5 24.22 2.93 -5 7 -15 34.40 2.56 7 -15 -5 27.57 2.90 5 -7 -15 30.42 2.66 -15 -7 -7 -0.14 0.85 7 15 -7 -0.59 0.45 7 -15 7 0.03 0.54 -7 -15 -7 1.12 1.09 15 -7 7 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33.75 3.88 15 13 13 43.61 5.27 13 -13 -15 36.36 3.68 13 -15 -13 37.31 3.73 15 -13 -13 40.61 3.92 -15 -1 -15 0.87 1.25 15 15 -1 -1.05 0.96 1 15 -15 2.74 0.70 -1 -15 -15 5.44 1.87 15 -1 15 1.52 1.00 15 15 1 2.64 1.42 15 1 15 1.10 1.23 1 15 15 0.11 1.05 1 -15 -15 0.46 1.08 3 15 -15 25.18 1.76 -3 -15 -15 25.23 3.27 -15 -15 -3 23.10 3.50 15 -3 15 20.96 2.76 15 15 -3 25.54 3.82 -15 -3 -15 20.86 3.45 3 -15 -15 28.57 3.27 15 15 3 23.28 3.69 15 3 15 19.85 3.20 3 15 15 25.98 3.08 5 15 -15 32.59 2.05 -15 -5 -15 31.79 3.95 -15 -15 -5 30.17 3.69 -5 -15 -15 35.98 4.01 15 15 -5 30.07 3.48 15 -5 15 30.85 3.19 15 15 5 28.82 4.24 5 -15 -15 31.99 3.49 15 5 15 31.67 3.56 5 15 15 29.14 3.40 15 -7 15 6.31 1.64 -15 -15 -7 7.20 2.50 -7 -15 -15 6.89 2.18 7 15 -15 4.58 0.96 -15 -7 -15 8.22 2.50 15 15 -7 7.90 1.97 7 15 15 8.15 2.21 15 -15 -7 5.46 1.79 15 7 15 6.34 1.96 7 -15 -15 5.56 1.72 15 15 7 6.53 2.07 9 15 -15 0.14 0.58 15 -9 15 0.87 0.96 -15 -9 -15 2.79 1.70 15 15 -9 -0.15 0.84 -9 -15 -15 1.32 1.43 -15 -15 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-2 32.70 2.94 -2 0 -16 35.87 2.54 16 4 0 -0.43 0.63 -4 0 -16 1.40 0.70 0 -16 -4 0.63 0.73 0 -16 4 0.48 0.61 0 16 -4 1.05 0.75 0 16 4 0.84 0.72 4 0 -16 0.55 0.45 4 0 16 0.76 0.38 0 -16 -6 8.54 1.82 -6 0 -16 10.07 1.81 16 6 0 12.33 2.35 0 16 -6 8.52 1.56 0 16 6 7.84 1.67 0 -16 6 10.56 1.31 6 0 16 5.63 1.00 0 16 -8 62.96 3.45 0 -16 8 61.16 1.91 0 -16 -8 62.83 4.51 -8 0 -16 60.42 4.20 0 16 8 56.35 4.09 8 0 16 59.34 3.31 16 8 0 62.25 4.52 0 16 -10 43.66 2.80 10 0 16 42.94 3.11 16 10 0 46.73 4.01 -10 0 -16 39.48 3.64 0 -16 -10 42.90 3.89 0 16 10 43.01 3.68 0 -16 -12 2.20 1.40 0 16 -12 2.88 0.91 0 16 12 3.25 1.51 -12 0 -16 2.37 1.43 12 0 16 3.48 1.20 16 12 0 3.78 1.54 14 0 16 -0.21 0.96 -14 0 -16 0.20 0.98 16 14 0 1.94 1.24 0 -16 -14 0.67 1.02 0 16 14 1.25 1.00 16 0 2 34.32 3.34 2 -16 0 40.91 3.08 0 -2 -16 33.54 2.54 -2 -16 0 36.18 3.02 -2 16 0 28.59 2.69 2 16 0 38.64 3.03 0 2 -16 35.62 2.10 2 2 -16 9.31 1.04 2 16 -2 9.13 1.76 -2 16 2 8.84 1.69 -2 -16 -2 8.78 1.80 2 -16 2 6.46 1.47 -2 -2 -16 9.21 1.56 2 16 2 10.55 1.99 2 -16 -2 10.53 1.95 2 -2 -16 7.78 1.26 16 2 2 7.00 1.84 -2 16 -2 6.92 1.52 -2 -16 2 8.58 1.62 -2 2 -16 10.28 1.31 -2 16 4 2.71 1.12 16 4 -2 3.99 1.37 2 16 -4 4.26 1.28 -2 -16 -4 3.09 1.14 -4 -2 -16 4.31 1.19 2 -16 4 2.28 0.91 2 16 4 5.11 1.43 4 2 16 4.40 0.88 4 -2 -16 3.23 0.91 -2 16 -4 3.45 1.07 -2 -16 4 3.52 0.94 16 4 2 5.30 1.67 -4 2 -16 3.15 0.99 2 -16 -4 2.90 1.16 2 16 -6 0.42 0.65 2 -16 6 0.43 0.57 6 -2 16 0.72 0.36 -2 -16 -6 0.44 0.79 -6 -2 -16 0.24 0.69 16 6 -2 -0.39 0.67 -2 16 6 -0.74 0.63 16 6 2 -0.05 0.69 -2 16 -6 -0.24 0.60 2 16 6 0.89 0.67 2 -16 -6 0.74 0.86 -2 -16 6 0.89 0.50 6 -2 -16 0.28 0.54 -6 2 -16 0.03 0.66 6 2 16 0.55 0.61 8 -2 16 25.23 1.94 2 16 -8 21.76 2.10 16 8 -2 23.23 2.82 2 -16 8 25.00 1.69 -2 -16 -8 22.46 2.87 -2 16 8 22.66 2.54 -8 -2 -16 28.28 2.92 2 -16 -8 27.34 2.99 -2 16 -8 24.83 2.28 -8 2 -16 23.75 2.56 2 16 8 25.69 2.82 16 8 2 24.14 3.05 8 2 16 27.27 2.38 -2 -16 -10 15.06 2.76 -2 16 10 15.04 2.58 16 10 -2 15.23 2.59 2 16 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29.27 2.21 -4 4 -16 27.40 2.24 4 16 4 30.22 2.99 -4 -16 4 26.52 2.25 16 6 -4 14.37 2.45 -6 -4 -16 12.19 2.17 -4 -16 -6 13.44 2.39 4 -16 6 12.72 1.63 4 16 -6 13.84 1.82 16 6 4 13.30 2.47 -4 -16 6 13.88 1.34 4 16 6 14.94 2.48 -6 4 -16 12.52 1.93 6 -4 -16 13.33 1.68 6 4 16 15.36 1.85 4 -16 -6 16.64 2.56 4 16 -8 0.67 0.70 8 -4 16 1.54 0.56 -8 -4 -16 1.30 1.03 16 8 -4 0.92 0.99 -4 -16 -8 0.58 0.92 4 -16 8 1.57 0.68 8 4 16 0.24 0.73 4 16 8 0.18 0.98 -8 4 -16 0.79 0.85 4 -16 -8 0.65 0.90 16 8 4 1.97 1.18 4 16 -10 0.28 0.70 10 -4 16 0.84 0.69 -4 -16 -10 0.93 1.13 4 -16 10 1.42 0.43 4 -16 10 1.25 0.39 16 10 -4 1.73 1.10 -10 -4 -16 0.35 0.87 -10 4 -16 1.32 0.99 16 10 4 0.53 1.05 4 16 10 1.52 1.11 10 4 16 2.27 1.09 4 -16 -10 1.08 0.88 -16 -12 -4 11.95 2.61 16 12 -4 13.17 2.59 12 -4 16 16.57 2.16 -4 -16 -12 14.85 2.90 -12 -4 -16 16.20 2.93 4 16 -12 15.97 1.69 12 4 16 13.86 2.44 16 12 4 14.09 2.95 4 -16 -12 12.49 2.51 4 16 12 16.90 2.67 4 16 -14 21.20 1.79 -16 -14 -4 18.73 3.28 16 14 -4 20.96 3.38 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9.44 1.44 6 16 -8 10.13 1.78 16 8 -6 10.06 2.09 6 16 8 6.42 1.82 8 6 16 10.30 1.78 8 -6 -16 11.61 1.84 16 8 6 12.12 2.48 6 -16 -8 10.64 2.18 16 10 -6 5.61 1.71 10 -6 16 7.28 1.29 -10 -6 -16 6.49 1.89 6 16 -10 6.10 1.37 -6 -16 -10 5.72 1.91 -16 -10 -6 8.95 2.21 6 -16 10 7.39 1.10 6 -16 10 7.12 1.19 6 -16 -10 5.82 1.74 16 10 6 11.45 2.56 6 16 10 6.66 1.91 10 6 16 11.34 2.27 16 12 -6 5.86 1.79 12 -6 16 6.65 1.45 -16 -12 -6 4.39 1.78 -12 -6 -16 2.13 1.56 6 16 -12 5.32 1.18 -6 -16 -12 5.81 1.95 6 -16 -12 2.05 1.33 6 16 12 6.52 1.84 16 12 6 5.90 1.95 12 6 16 4.50 1.56 16 14 -6 11.63 2.69 -6 -16 -14 8.82 2.41 14 -6 16 10.09 2.03 -16 -14 -6 7.41 2.10 6 16 -14 8.13 1.38 -14 -6 -16 11.05 2.64 6 -16 -14 8.47 2.08 6 16 14 8.63 2.12 14 6 16 9.50 2.23 16 14 6 6.86 2.36 0 -8 -16 65.27 4.24 16 0 8 56.60 4.48 -8 -16 0 63.07 4.24 0 8 -16 62.94 2.34 8 16 0 60.95 4.38 8 -16 0 67.90 4.23 16 -2 8 22.17 2.80 -2 -8 -16 23.38 2.71 8 -16 2 24.77 2.55 -8 -16 -2 22.65 2.80 8 16 -2 25.54 2.78 2 8 16 23.51 2.30 8 -16 -2 23.94 2.57 -8 -16 2 23.21 2.42 16 2 8 27.07 3.02 -2 8 -16 25.67 1.83 2 -8 -16 26.66 2.67 8 16 2 25.33 2.83 8 16 -4 1.96 0.92 16 -4 8 1.51 1.16 -8 -16 -4 2.83 1.25 -4 -8 -16 -0.09 0.93 8 -16 4 0.76 0.72 16 4 8 0.76 1.00 -4 8 -16 1.43 0.75 -8 -16 4 1.43 0.80 8 16 4 3.65 1.39 4 -8 -16 1.16 0.85 4 8 16 0.94 0.89 8 -16 -4 1.46 0.94 8 16 -6 9.28 1.90 16 -6 8 10.52 2.19 -8 -16 -6 11.52 2.41 8 -16 6 9.06 1.63 -6 -8 -16 12.13 2.45 8 16 6 11.72 2.42 8 -16 -6 10.53 2.05 6 8 16 10.96 2.03 6 -8 -16 12.15 1.97 16 6 8 8.63 2.26 -8 -8 -16 58.06 4.64 8 -16 8 54.76 3.30 -16 -8 -8 49.80 4.65 16 8 -8 57.26 4.04 16 -8 8 56.73 4.41 8 16 -8 55.72 3.71 -8 -16 -8 55.07 4.57 8 8 16 62.14 4.26 8 16 8 51.72 4.34 8 -16 -8 58.69 4.34 8 -8 -16 50.50 3.62 16 8 8 60.04 4.83 -10 -8 -16 43.03 4.27 -16 -10 -8 42.48 4.44 10 -8 16 35.35 2.18 16 -10 8 34.73 3.67 8 -16 10 33.11 2.61 8 -16 10 38.78 2.55 8 16 -10 40.20 3.07 -8 -16 -10 42.54 4.34 16 10 -8 40.71 3.50 8 -16 -10 41.07 3.72 16 10 8 43.46 4.23 10 8 16 37.25 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21 5.98 0.00 7 9 21 -5.80 0.00 7 11 21 -1.48 0.00 7 13 21 -8.48 0.00 7 15 21 -0.64 0.00 7 17 21 -5.06 0.00 7 19 21 -5.83 0.00 9 9 21 1.35 0.00 9 11 21 -2.89 0.00 9 13 21 1.02 0.00 9 15 21 0.45 0.00 9 17 21 -0.57 0.00 9 19 21 -7.30 0.00 11 11 21 -3.06 0.00 11 13 21 1.31 0.00 11 15 21 9.64 0.00 11 17 21 -7.57 0.00 11 19 21 -8.27 0.00 13 13 21 6.54 0.00 13 15 21 -8.73 0.00 13 17 21 -4.68 0.00 13 19 21 4.86 0.00 15 15 21 0.53 0.00 15 17 21 11.17 0.00 15 19 21 8.96 0.00 17 17 21 1.03 0.00 1 21 21 2.42 0.00 3 21 21 -1.77 0.00 5 21 21 1.87 0.00 7 21 21 1.22 0.00 9 21 21 -9.84 0.00 11 21 21 6.38 0.00 13 21 21 1.89 0.00 0 0 22 56.11 0.00 0 2 22 -13.20 0.00 0 4 22 -14.09 0.00 0 6 22 -3.53 0.00 0 8 22 3.34 0.00 0 10 22 5.30 0.00 0 12 22 1.15 0.00 0 14 22 -3.39 0.00 0 16 22 -8.54 0.00 0 18 22 7.48 0.00 0 20 22 4.09 0.00 2 2 22 2.91 0.00 2 4 22 -3.81 0.00 2 6 22 2.31 0.00 2 8 22 0.75 0.00 2 10 22 1.36 0.00 2 12 22 -2.72 0.00 2 14 22 1.25 0.00 2 16 22 -0.56 0.00 2 18 22 2.96 0.00 2 20 22 0.49 0.00 4 4 22 10.43 0.00 4 6 22 0.24 0.00 4 8 22 1.78 0.00 4 10 22 -2.56 0.00 4 12 22 -0.45 0.00 4 14 22 -1.01 0.00 4 16 22 -2.41 0.00 4 18 22 1.02 0.00 4 20 22 -0.74 0.00 6 6 22 4.56 0.00 6 8 22 0.71 0.00 6 10 22 -0.29 0.00 6 12 22 1.20 0.00 6 14 22 -6.24 0.00 6 16 22 2.26 0.00 6 18 22 -6.51 0.00 6 20 22 0.16 0.00 8 8 22 2.95 0.00 8 10 22 -0.28 0.00 8 12 22 -0.59 0.00 8 14 22 2.57 0.00 8 16 22 -2.71 0.00 8 18 22 -0.47 0.00 8 20 22 -5.49 0.00 10 10 22 -2.51 0.00 10 12 22 -4.18 0.00 10 14 22 3.33 0.00 10 16 22 0.38 0.00 10 18 22 6.91 0.00 10 20 22 -2.90 0.00 12 12 22 -2.37 0.00 12 14 22 -1.83 0.00 12 16 22 5.26 0.00 12 18 22 -6.23 0.00 12 20 22 -2.89 0.00 14 14 22 -0.41 0.00 14 16 22 6.23 0.00 14 18 22 -8.47 0.00 16 16 22 -7.37 0.00 0 22 22 -4.54 0.00 2 22 22 3.00 0.00 4 22 22 2.44 0.00 6 22 22 2.69 0.00 8 22 22 -6.27 0.00 1 1 23 -3.57 0.00 1 3 23 1.30 0.00 1 5 23 1.55 0.00 1 7 23 -1.73 0.00 1 9 23 1.94 0.00 1 11 23 1.36 0.00 1 13 23 -1.23 0.00 1 15 23 0.37 0.00 1 17 23 1.27 0.00 1 19 23 -4.03 0.00 1 21 23 -0.88 0.00 3 3 23 -11.55 0.00 3 5 23 3.69 0.00 3 7 23 1.67 0.00 3 9 23 -3.31 0.00 3 11 23 -6.38 0.00 3 13 23 4.05 0.00 3 15 23 1.63 0.00 3 17 23 -0.19 0.00 3 19 23 3.42 0.00 3 21 23 -7.03 0.00 5 5 23 -5.64 0.00 5 7 23 4.07 0.00 5 9 23 -2.05 0.00 5 11 23 -3.97 0.00 5 13 23 2.29 0.00 5 15 23 -6.58 0.00 5 17 23 3.43 0.00 5 19 23 1.95 0.00 5 21 23 2.21 0.00 7 7 23 0.00 0.00 7 9 23 -1.50 0.00 7 11 23 2.09 0.00 7 13 23 -0.73 0.00 7 15 23 8.91 0.00 7 17 23 1.31 0.00 7 19 23 1.63 0.00 7 21 23 -4.77 0.00 9 9 23 6.24 0.00 9 11 23 3.13 0.00 9 13 23 3.96 0.00 9 15 23 2.01 0.00 9 17 23 1.65 0.00 9 19 23 -14.75 0.00 9 21 23 8.03 0.00 11 11 23 -4.19 0.00 11 13 23 -8.33 0.00 11 15 23 -0.79 0.00 11 17 23 6.35 0.00 11 19 23 12.13 0.00 13 13 23 -0.61 0.00 13 15 23 -4.02 0.00 13 17 23 4.05 0.00 15 15 23 6.49 0.00 15 17 23 1.51 0.00 0 0 24 1.65 0.00 0 2 24 -5.24 0.00 0 4 24 2.86 0.00 0 6 24 7.75 0.00 0 8 24 2.41 0.00 0 10 24 2.41 0.00 0 12 24 -2.18 0.00 0 14 24 0.64 0.00 0 16 24 -0.71 0.00 0 18 24 -1.60 0.00 0 20 24 -16.64 0.00 2 2 24 -2.55 0.00 2 4 24 0.37 0.00 2 6 24 3.87 0.00 2 8 24 3.46 0.00 2 10 24 -6.65 0.00 2 12 24 -5.02 0.00 2 14 24 4.03 0.00 2 16 24 1.89 0.00 2 18 24 6.05 0.00 2 20 24 -6.52 0.00 4 4 24 5.32 0.00 4 6 24 -5.13 0.00 4 8 24 -10.16 0.00 4 10 24 -5.08 0.00 4 12 24 2.46 0.00 4 14 24 1.17 0.00 4 16 24 2.31 0.00 4 18 24 -6.79 0.00 4 20 24 0.71 0.00 6 6 24 -0.02 0.00 6 8 24 -4.42 0.00 6 10 24 -3.93 0.00 6 12 24 2.31 0.00 6 14 24 5.83 0.00 6 16 24 0.55 0.00 6 18 24 4.62 0.00 6 20 24 2.05 0.00 8 8 24 9.44 0.00 8 10 24 6.13 0.00 8 12 24 2.88 0.00 8 14 24 -1.34 0.00 8 16 24 7.01 0.00 8 18 24 5.23 0.00 8 20 24 -10.45 0.00 10 10 24 9.85 0.00 10 12 24 -8.34 0.00 10 14 24 -5.77 0.00 10 16 24 6.47 0.00 10 18 24 4.31 0.00 12 12 24 7.26 0.00 12 14 24 3.58 0.00 12 16 24 -7.63 0.00 12 18 24 -3.65 0.00 14 14 24 1.34 0.00 14 16 24 -7.10 0.00 1 1 25 3.16 0.00 1 3 25 -1.41 0.00 1 5 25 1.89 0.00 1 7 25 3.91 0.00 1 9 25 -2.72 0.00 1 11 25 7.08 0.00 1 13 25 -6.95 0.00 1 15 25 -1.07 0.00 1 17 25 -2.20 0.00 1 19 25 0.40 0.00 3 3 25 2.15 0.00 3 5 25 5.90 0.00 3 7 25 -2.10 0.00 3 9 25 -4.07 0.00 3 11 25 -10.22 0.00 3 13 25 2.65 0.00 3 15 25 5.01 0.00 3 17 25 4.38 0.00 3 19 25 -9.35 0.00 5 5 25 -6.43 0.00 5 7 25 -0.42 0.00 5 9 25 4.64 0.00 5 11 25 -6.81 0.00 5 13 25 -7.37 0.00 5 15 25 -0.43 0.00 5 17 25 5.22 0.00 5 19 25 2.72 0.00 7 7 25 0.29 0.00 7 9 25 -1.78 0.00 7 11 25 -7.27 0.00 7 13 25 22.93 0.00 7 15 25 -2.65 0.00 7 17 25 6.48 0.00 7 19 25 -4.95 0.00 9 9 25 4.80 0.00 9 11 25 7.11 0.00 9 13 25 -12.47 0.00 9 15 25 5.36 0.00 9 17 25 -0.36 0.00 11 11 25 5.60 0.00 11 13 25 7.93 0.00 11 15 25 -9.58 0.00 11 17 25 -2.56 0.00 13 13 25 0.19 0.00 13 15 25 6.45 0.00 0 0 26 -7.26 0.00 0 2 26 0.51 0.00 0 4 26 3.31 0.00 0 6 26 0.04 0.00 0 8 26 5.66 0.00 0 10 26 -1.28 0.00 0 12 26 -5.58 0.00 0 14 26 -2.47 0.00 0 16 26 0.64 0.00 0 18 26 -5.60 0.00 2 2 26 2.79 0.00 2 4 26 0.38 0.00 2 6 26 -0.51 0.00 2 8 26 -1.44 0.00 2 10 26 2.71 0.00 2 12 26 -2.19 0.00 2 14 26 -1.33 0.00 2 16 26 -1.08 0.00 2 18 26 0.08 0.00 4 4 26 2.57 0.00 4 6 26 3.66 0.00 4 8 26 -0.60 0.00 4 10 26 -2.79 0.00 4 12 26 -2.24 0.00 4 14 26 -1.12 0.00 4 16 26 -3.47 0.00 4 18 26 7.55 0.00 6 6 26 2.83 0.00 6 8 26 2.55 0.00 6 10 26 0.68 0.00 6 12 26 0.58 0.00 6 14 26 -10.06 0.00 6 16 26 9.12 0.00 6 18 26 7.16 0.00 8 8 26 6.73 0.00 8 10 26 -3.04 0.00 8 12 26 1.49 0.00 8 14 26 5.75 0.00 8 16 26 1.53 0.00 10 10 26 -4.85 0.00 10 12 26 1.92 0.00 10 14 26 6.39 0.00 10 16 26 -5.51 0.00 12 12 26 3.60 0.00 12 14 26 11.39 0.00 1 1 27 -5.32 0.00 1 3 27 -3.21 0.00 1 5 27 -0.25 0.00 1 7 27 1.13 0.00 1 9 27 -1.31 0.00 1 11 27 0.06 0.00 1 13 27 -4.96 0.00 1 15 27 -1.51 0.00 1 17 27 3.15 0.00 3 3 27 -1.02 0.00 3 5 27 5.25 0.00 3 7 27 4.02 0.00 3 9 27 2.38 0.00 3 11 27 -2.42 0.00 3 13 27 -1.54 0.00 3 15 27 3.27 0.00 3 17 27 2.69 0.00 5 5 27 2.06 0.00 5 7 27 -2.61 0.00 5 9 27 0.99 0.00 5 11 27 -0.44 0.00 5 13 27 8.70 0.00 5 15 27 -6.05 0.00 5 17 27 -6.12 0.00 7 7 27 4.37 0.00 7 9 27 4.99 0.00 7 11 27 4.91 0.00 7 13 27 -3.87 0.00 7 15 27 0.16 0.00 9 9 27 -4.48 0.00 9 11 27 -1.78 0.00 9 13 27 1.42 0.00 9 15 27 -0.35 0.00 11 11 27 -7.89 0.00 11 13 27 -1.33 0.00 0 0 28 -9.11 0.00 0 2 28 -2.89 0.00 0 4 28 -3.40 0.00 0 6 28 -3.97 0.00 0 8 28 -6.53 0.00 0 10 28 -8.01 0.00 0 12 28 -5.15 0.00 0 14 28 2.49 0.00 0 16 28 8.12 0.00 2 2 28 -6.14 0.00 2 4 28 -0.40 0.00 2 6 28 -0.73 0.00 2 8 28 -0.94 0.00 2 10 28 0.11 0.00 2 12 28 4.26 0.00 2 14 28 -2.23 0.00 2 16 28 4.05 0.00 4 4 28 -5.91 0.00 4 6 28 5.78 0.00 4 8 28 4.33 0.00 4 10 28 4.34 0.00 4 12 28 0.33 0.00 4 14 28 1.48 0.00 4 16 28 1.16 0.00 6 6 28 0.65 0.00 6 8 28 2.05 0.00 6 10 28 -5.18 0.00 6 12 28 1.72 0.00 6 14 28 9.94 0.00 8 8 28 2.25 0.00 8 10 28 -1.25 0.00 8 12 28 0.33 0.00 8 14 28 6.02 0.00 10 10 28 -4.71 0.00 10 12 28 4.20 0.00 1 1 29 2.36 0.00 1 3 29 -5.21 0.00 1 5 29 2.70 0.00 1 7 29 -16.06 0.00 1 9 29 2.67 0.00 1 11 29 -13.99 0.00 1 13 29 4.53 0.00 3 3 29 -0.01 0.00 3 5 29 -5.79 0.00 3 7 29 13.43 0.00 3 9 29 -8.27 0.00 3 11 29 11.36 0.00 3 13 29 -0.64 0.00 5 5 29 -4.23 0.00 5 7 29 6.80 0.00 5 9 29 -8.03 0.00 5 11 29 3.76 0.00 5 13 29 4.92 0.00 7 7 29 2.61 0.00 7 9 29 -1.62 0.00 7 11 29 -9.27 0.00 9 9 29 8.26 0.00 9 11 29 -4.81 0.00 0 0 30 -3.38 0.00 0 2 30 6.20 0.00 0 4 30 4.22 0.00 0 6 30 -3.79 0.00 0 8 30 -7.81 0.00 0 10 30 -5.61 0.00 0 12 30 -2.07 0.00 2 2 30 -1.73 0.00 2 4 30 -0.45 0.00 2 6 30 2.53 0.00 2 8 30 2.82 0.00 2 10 30 0.85 0.00 2 12 30 -4.19 0.00 4 4 30 -8.65 0.00 4 6 30 6.26 0.00 4 8 30 5.86 0.00 4 10 30 -8.31 0.00 6 6 30 1.94 0.00 6 8 30 -5.35 0.00 6 10 30 -11.15 0.00 8 8 30 -6.30 0.00 1 1 31 3.65 0.00 1 3 31 -0.25 0.00 1 5 31 0.43 0.00 1 7 31 10.48 0.00 1 9 31 5.08 0.00 3 3 31 2.01 0.00 3 5 31 3.60 0.00 3 7 31 4.54 0.00 3 9 31 8.55 0.00 5 5 31 10.50 0.00 5 7 31 0.38 0.00 0 0 32 -9.37 0.00 0 2 32 2.72 0.00 0 4 32 4.63 0.00 2 2 32 -5.46 0.00 2 4 32 2.67 0.00 4 4 32 -0.49 0.00 1 1 1 165.94 0.00 0 0 2 -271.80 0.00 16 18 22 11.03 0.00 10 22 22 7.38 0.00 13 19 23 -1.69 0.00 1 23 23 3.15 0.00 3 23 23 2.55 0.00 0 22 24 6.00 0.00 2 22 24 -9.02 0.00 9 19 25 7.49 0.00 1 21 25 -8.72 0.00 14 14 26 -4.43 0.00 8 18 26 -5.99 0.00 13 13 27 22.19 0.00 7 17 27 5.50 0.00 12 12 28 -4.31 0.00 7 13 29 3.22 0.00 1 15 29 8.84 0.00 8 10 30 4.14 0.00 4 12 30 3.61 0.00 7 7 31 -4.44 0.00 5 9 31 -19.67 0.00 0 6 32 1.56 0.00 2 6 32 12.25 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 -0.005 -0.004 -0.003 9042 2142 ' ' # 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 1.408 0 0 2 1.626 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 5054 in Fm-3m CELL 25.0520 25.0520 25.0520 90.00 90.00 90.00 SPGR Fm-3m # Solvent Accessible Volume = 9087 # Electrons Found in S.A.V. = 2125 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.118 0.383 0.132 ! 1.23 eA-3 C102 0.324 0.175 0.175 ! 1.21 eA-3 Q103 0.570 0.016 0.001 ! 1.09 eA-3 Q104 0.986 0.041 0.488 ! 1.08 eA-3 Q105 0.015 0.011 0.351 ! 1.01 eA-3 Q106 0.515 0.511 0.351 ! 1.01 eA-3 Q107 0.485 0.649 0.489 ! 1.01 eA-3 Q108 0.515 0.520 0.648 ! 1.01 eA-3 Q109 1.000 0.444 0.056 ! 1.00 eA-3 C110 0.349 0.175 0.175 ! 0.96 eA-3 C111 0.868 0.343 0.135 ! 0.95 eA-3 Q112 0.500 0.188-0.003 ! 0.92 eA-3 Q113 0.419 0.088 0.088 ! 0.86 eA-3 Q114 0.592 0.111 0.110 ! 0.85 eA-3 Q115 0.680 0.403 0.403 ! 0.82 eA-3 Q116 0.191 0.015 0.015 ! 0.81 eA-3 C117 0.135 0.365 0.365 ! 0.76 eA-3 C118 0.135 0.865 0.865 ! 0.76 eA-3 C119 0.865 0.135 0.135 ! 0.76 eA-3 C120 0.312 0.184 0.211 ! 0.74 eA-3 Q121 0.960 0.188 0.041 ! 0.72 eA-3 Q122 0.960 0.688 0.541 ! 0.72 eA-3 Q123 0.416 0.224 0.084 ! 0.71 eA-3 Q124 0.695 0.445 0.003 ! 0.70 eA-3 C125 0.855 0.146 0.879 ! 0.66 eA-3 C126 0.327 0.450 0.969 ! 0.62 eA-3 Q127 0.072 0.148 0.372 ! 0.62 eA-3 Q128 0.115 0.113 0.446 ! 0.62 eA-3 Q129 1.000 0.219 0.000 ! 0.60 eA-3 Q130 0.482 0.449 0.365 ! 0.60 eA-3 Q131 0.982 0.449 0.865 ! 0.60 eA-3 Q132 0.982 0.365 0.949 ! 0.60 eA-3 Q133 0.632 0.424 0.414 ! 0.60 eA-3 C134 0.646 0.144 0.255 ! 0.59 eA-3 Q135 0.047 0.360 0.048 ! 0.59 eA-3 C136 0.068 0.437 0.320 ! 0.59 eA-3 Q137 0.198 0.064 0.030 ! 0.58 eA-3 Q138 0.197 0.444 0.093 ! 0.57 eA-3 Q139 0.178 0.469-0.002 ! 0.56 eA-3 C140 0.118 0.116 0.157 ! 0.56 eA-3 Q141 0.052 0.058 0.387 ! 0.55 eA-3 Q142 0.460 0.148 0.085 ! 0.55 eA-3 C143 0.711 0.282 0.282 ! 0.55 eA-3 C144 0.500 0.500 0.000 ! 0.54 eA-3 Q145 0.376 0.499 0.125 ! 0.54 eA-3 Q146 0.534 0.037 0.171 ! 0.53 eA-3 C147 0.422 0.329 0.042 ! 0.53 eA-3 Q148 0.267 0.047 0.047 ! 0.52 eA-3 Q149 0.683 0.452 0.102 ! 0.51 eA-3 C150 0.219 0.133 0.133 ! 0.51 eA-3 C151 0.857 0.064 0.064 ! 0.51 eA-3 Q152 0.941 0.016 0.390 ! 0.50 eA-3 Q153 0.401 0.169 0.169 ! 0.50 eA-3 ) ; _shelx_fab_checksum 61208 _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 C1 C 0.50000(13) 0.625(2) 0.645(2) 0.097(5) Uani 0.125 1 d DS TU P A -1 C2 C 0.50000(12) 0.6656(18) 0.6901(14) 0.103(5) Uani 0.125 1 d DS TU P A -1 C3 C 0.50000(13) 0.720(2) 0.6780(17) 0.106(6) Uani 0.125 1 d DGS TU P A -1 H3 H 0.5000 0.7311 0.6418 0.127 Uiso 0.125 1 calc RS T P A -1 C4 C 0.50000(14) 0.7573(15) 0.719(2) 0.108(6) Uani 0.125 1 d DGS TU P A -1 H4 H 0.5000 0.7943 0.7106 0.130 Uiso 0.125 1 calc RS T P A -1 C5 C 0.50000(19) 0.7407(11) 0.7718(19) 0.109(6) Uani 0.125 1 d DGS TU P A -1 C6 C 0.5000(2) 0.6866(11) 0.7838(15) 0.107(6) Uani 0.125 1 d DGS TU P A -1 H6 H 0.5000 0.6752 0.8200 0.128 Uiso 0.125 1 calc RS T P A -1 C7 C 0.50000(17) 0.6490(13) 0.7430(15) 0.106(6) Uani 0.125 1 d DGS TU P A -1 H7 H 0.5000 0.6120 0.7513 0.127 Uiso 0.125 1 calc RS T P A -1 C8 C 0.5000(3) 0.7816(12) 0.816(3) 0.108(7) Uani 0.125 1 d DS TU P A -1 H8 H 0.5000 0.7683 0.8515 0.130 Uiso 0.125 1 calc RS T P A -1 C9 C 0.5000(3) 0.8340(11) 0.8102(15) 0.107(7) Uani 0.125 1 d DS TU P A -1 H9 H 0.5000 0.8476 0.7748 0.129 Uiso 0.125 1 calc RS T P A -1 C10 C 0.5000(3) 0.874(3) 0.855(2) 0.105(7) Uani 0.125 1 d DS TU P A -1 O1 O 0.5000(3) 0.579(2) 0.661(3) 0.094(5) Uani 0.125 1 d DS TU P A -1 O2 O 0.5000(3) 0.645(3) 0.6009(15) 0.096(7) Uani 0.125 1 d DS TU P A -1 O3 O 0.5000(3) 0.921(2) 0.840(4) 0.104(8) Uani 0.125 1 d DS TU P A -1 O4 O 0.5000(3) 0.854(4) 0.8995(15) 0.103(9) Uani 0.125 1 d DS TU P A -1 O5 O 0.4484(6) 0.5516(6) 0.5516(6) 0.090(7) Uani 1 6 d S TU P . . O6 O 0.5000 0.5000 0.7201(10) 0.144(9) Uani 1 8 d S TU P A . Th1 Th 0.5000 0.5000 0.61186(3) 0.0576(5) Uani 1 8 d DS 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 C1 0.101(8) 0.094(6) 0.097(7) -0.002(5) 0.000(6) 0.000(6) C2 0.108(8) 0.101(7) 0.101(7) -0.004(5) 0.000(6) 0.000(6) C3 0.111(9) 0.102(7) 0.105(8) -0.005(6) 0.000(7) 0.000(7) C4 0.114(9) 0.105(8) 0.106(8) -0.005(6) 0.000(7) 0.000(7) C5 0.114(8) 0.107(7) 0.106(7) -0.004(6) 0.000(6) 0.000(6) C6 0.111(9) 0.106(8) 0.104(8) -0.004(6) 0.000(7) 0.000(7) C7 0.110(9) 0.106(8) 0.102(7) -0.004(6) 0.000(7) 0.000(7) C8 0.113(9) 0.107(8) 0.106(8) -0.004(6) 0.000(7) 0.000(7) C9 0.112(10) 0.107(8) 0.104(9) -0.003(6) 0.000(7) 0.000(7) C10 0.109(10) 0.105(9) 0.102(9) -0.002(6) 0.000(7) 0.000(7) O1 0.094(5) 0.094(5) 0.094(5) -0.0010(11) -0.0002(11) 0.0000(11) O2 0.097(7) 0.096(7) 0.096(7) 0.000(2) 0.000(2) 0.000(2) O3 0.105(9) 0.104(8) 0.104(9) -0.001(2) 0.000(2) 0.000(2) O4 0.104(9) 0.103(9) 0.103(9) -0.001(2) 0.000(2) 0.000(2) O5 0.090(7) 0.090(7) 0.090(7) 0.039(9) -0.039(9) -0.039(9) O6 0.204(15) 0.204(15) 0.025(7) 0.000 0.000 0.000 Th1 0.0790(6) 0.0790(6) 0.0149(5) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 O1 C1 C2 114(3) . . ? O2 C1 C2 114(3) . . ? O2 C1 O1 133(5) . . ? C3 C2 C1 119.8(8) . . ? C3 C2 C7 120.0 . . ? C7 C2 C1 120.2(8) . . ? C2 C3 H3 120.0 . . ? C2 C3 C4 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 C8 119.9(8) . . ? C6 C5 C8 120.1(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 116.8 . . ? C9 C8 C5 126(5) . . ? C9 C8 H8 116.8 . . ? C8 C9 H9 117.3 . . ? C8 C9 C10 125(5) . . ? C10 C9 H9 117.3 . . ? O3 C10 C9 113(3) . . ? O4 C10 C9 114(3) . . ? O4 C10 O3 133(5) . . ? C1 O1 Th1 129(4) . . ? Th1 O5 Th1 113.4(5) 115 . ? Th1 O5 Th1 113.4(5) . 101_666 ? Th1 O5 Th1 113.4(5) 115 101_666 ? O1 Th1 O5 143.1(9) . 99_565 ? O1 Th1 O5 82.9(18) . 100_655 ? O1 Th1 O5 143.1(9) . 2_665 ? O1 Th1 O5 82.9(18) . . ? O1 Th1 O6 58(2) . . ? O1 Th1 Th1 77(2) . 115 ? O1 Th1 Th1 112.0(14) . 5 ? O1 Th1 Th1 112.0(14) . 101_666 ? O1 Th1 Th1 167(2) . 105_666 ? O5 Th1 O5 66.1(7) . 99_565 ? O5 Th1 O5 66.1(7) 99_565 2_665 ? O5 Th1 O5 66.1(7) . 100_655 ? O5 Th1 O5 100.9(13) 99_565 100_655 ? O5 Th1 O5 100.9(13) . 2_665 ? O5 Th1 O5 66.1(7) 2_665 100_655 ? O5 Th1 O6 129.6(6) . . ? O5 Th1 O6 129.6(6) 100_655 . ? O5 Th1 O6 129.6(6) 2_665 . ? O5 Th1 O6 129.6(6) 99_565 . ? O5 Th1 Th1 33.3(3) 100_655 5 ? O5 Th1 Th1 86.3(6) 100_655 105_666 ? O5 Th1 Th1 33.3(3) 100_655 115 ? O5 Th1 Th1 86.3(6) 99_565 115 ? O5 Th1 Th1 33.3(3) 99_565 105_666 ? O5 Th1 Th1 33.3(3) . 101_666 ? O5 Th1 Th1 86.3(6) 100_655 101_666 ? O5 Th1 Th1 86.3(6) . 105_666 ? O5 Th1 Th1 86.3(6) . 5 ? O5 Th1 Th1 86.3(6) 2_665 115 ? O5 Th1 Th1 33.3(3) 2_665 5 ? O5 Th1 Th1 33.3(3) . 115 ? O5 Th1 Th1 33.3(3) 99_565 101_666 ? O5 Th1 Th1 86.3(6) 2_665 101_666 ? O5 Th1 Th1 86.3(6) 99_565 5 ? O5 Th1 Th1 33.3(3) 2_665 105_666 ? O6 Th1 Th1 135.000(1) . 105_666 ? O6 Th1 Th1 135.000(2) . 101_666 ? O6 Th1 Th1 135.000(2) . 5 ? O6 Th1 Th1 135.000(1) . 115 ? Th1 Th1 Th1 90.0 115 105_666 ? Th1 Th1 Th1 60.000(1) 115 5 ? Th1 Th1 Th1 90.0 101_666 5 ? Th1 Th1 Th1 60.001(1) 105_666 5 ? Th1 Th1 Th1 60.0 105_666 101_666 ? Th1 Th1 Th1 60.0 115 101_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 C1 C2 1.51(4) . ? C1 O1 1.22(2) . ? C1 O2 1.22(2) . ? 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 1.51(4) . ? 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 1.52(4) . ? C10 O3 1.22(2) . ? C10 O4 1.22(2) . ? O1 Th1 2.33(2) . ? O5 Th1 2.371(7) 115 ? O5 Th1 2.371(7) . ? O5 Th1 2.371(7) 101_666 ? O6 Th1 2.71(2) . ? Th1 O5 2.371(7) 99_565 ? Th1 O5 2.371(7) 2_665 ? Th1 O5 2.371(7) 100_655 ? Th1 Th1 3.9630(12) 115 ? Th1 Th1 3.9630(12) 5 ? Th1 Th1 3.9630(12) 105_666 ? Th1 Th1 3.9630(12) 101_666 ?