#------------------------------------------------------------------------------ #$Date: 2024-08-05 21:12:30 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293777 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572000.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_1572000 loop_ _publ_author_name 'Cao, Jian-Wei' 'Zhang, Tao' 'Chen, Juan' 'Wang, Jin-Bo' 'Wang, Yu' 'Chen, Kai-Jie' _publ_section_title ; Ordered assembly of two different metal clusters with the same topological connectivity in one single coordination network. ; _journal_issue 30 _journal_name_full 'Chemical science' _journal_page_first 11928 _journal_page_last 11936 _journal_paper_doi 10.1039/d4sc02550d _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C108 H69 Mn9 N18 O33' _chemical_formula_sum 'C108 H69 Mn9 N18 O33' _chemical_formula_weight 2641.27 _chemical_name_systematic NPU-6 _space_group_crystal_system hexagonal _space_group_IT_number 187 _space_group_name_Hall 'P -6 2' _space_group_name_H-M_alt 'P -6 m 2' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-06-21 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-06-21 deposited with the CCDC. 2024-06-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 17.1984(7) _cell_length_b 17.1984(7) _cell_length_c 18.6767(10) _cell_measurement_reflns_used 7471 _cell_measurement_temperature 198.15(10) _cell_measurement_theta_max 25.875 _cell_measurement_theta_min 2.369 _cell_volume 4784.2(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection 'Bruker SMART APEX II diffractometer' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 198.15(10) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0924 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 63019 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.502 _diffrn_reflns_theta_min 2.181 _exptl_absorpt_coefficient_mu 0.625 _exptl_absorpt_correction_T_max 0.0289 _exptl_absorpt_correction_T_min 0.0101 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0991 before and 0.0819 after correction. The Ratio of minimum to maximum transmission is 0.3495. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 0.917 _exptl_crystal_description block _exptl_crystal_F_000 1332 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.258 _refine_diff_density_min -0.215 _refine_diff_density_rms 0.031 _refine_ls_abs_structure_details ; Flack x determined using 1558 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.017(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.980 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 180 _refine_ls_number_reflns 4160 _refine_ls_number_restraints 65 _refine_ls_restrained_S_all 0.978 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0294 _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^)+(0.0405P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0709 _refine_ls_wR_factor_ref 0.0735 _reflns_Friedel_coverage 0.897 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 3615 _reflns_number_total 4160 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02550d2.cif _cod_data_source_block npu-6 _cod_depositor_comments 'Adding full bibliography for 1571999--1572000.cif.' _cod_original_cell_volume 4784.2(5) _cod_database_code 1572000 _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 0.940 _shelx_estimated_absorpt_t_min 0.923 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.52364 0.47636 2. Uiso/Uaniso restraints and constraints C7 \\sim C10 \\sim C8 \\sim C9 \\sim C8A \\sim C9A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 3. Same fragment restrains {C7, C10, C8A, C9A} sigma for 1-2: 0.01, 1-3: 0.02 as in {C7, C10, C8, C9} 4. Others Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1) Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1) Fixed Sof: H13A(0.25) H13B(0.25) H13C(0.25) 5.a Riding coordinates: C13(H13A,H13B,H13C), C15(H15) 5.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C8(H8), C9(H9), C14(H14), C8A(H8A), C9A(H9A) ; _smtbx_masks_special_details ; A solvent mask was calculated and 695 electrons were found in a volume of 2548\%A^3^ in 1 void per unit cell, which is much more than the experimental value of of 1[12'C4H9NO'9'H2O] per unit cell which account for 122 electrons per unit cell. We attribute this disagreement to the volatile nature of the solvent molecules. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; npu-6.res created by SHELXL-2014/7 TITL mo_230918lu_lgpz1P 396_36_0m R = 0.09 New:P-6m2 CELL 0.71073 17.1984 17.1984 18.6767 90 90 120 ZERR 1 0.0007 0.0007 0.001 0 0 0 LATT -1 SYMM +Y-X,-X,-Z SYMM -Y,+X-Y,+Z SYMM +X,+Y,-Z SYMM +Y-X,-X,+Z SYMM -Y,+X-Y,-Z SYMM -Y,-X,-Z SYMM +Y-X,+Y,+Z SYMM +X,+X-Y,-Z SYMM -Y,-X,+Z SYMM +Y-X,+Y,-Z SYMM +X,+X-Y,+Z SFAC C H Mn N O UNIT 108 69 9 18 33 SIMU 0.01 0.02 2 C7 C10 C8 C9 C8A C9A L.S. 10 PLAN 13 SIZE 0.1 0.12 0.13 TEMP -75.0(1) CONF MORE -1 BOND $H ABIN fmap 2 acta TWIN -1 -1 0 0 1 0 0 0 -1 2 REM REM REM WGHT 0.040500 BASF 0.47636 FVAR 0.18111 0.38023 C3 1 0.428405 -0.143190 1.000000 10.25000 0.04426 0.01669 = 0.08758 0.00000 0.00000 0.00835 N1 4 0.520593 0.041185 1.000000 10.25000 0.03303 0.01225 = 0.06322 0.00000 0.00000 0.00613 C1 1 0.429841 -0.004743 1.000000 10.50000 0.03539 0.01745 = 0.10207 0.00000 0.00000 0.01346 AFIX 43 H1 2 0.398047 0.027245 1.000000 10.50000 -1.20000 AFIX 0 C2 1 0.381410 -0.099867 1.000000 10.50000 0.01691 0.02250 = 0.11286 0.00000 0.00000 0.00079 AFIX 43 H2 2 0.317629 -0.132115 1.000000 10.50000 -1.20000 AFIX 0 C4 1 0.376180 -0.247641 1.000000 10.25000 0.04706 0.02441 = 0.08655 0.00000 0.00000 0.01221 C6 1 0.475375 0.237688 0.901627 10.50000 0.05112 0.04548 = 0.04491 -0.00682 -0.01364 0.02556 SAME 0.01 0.02 C7 C10 C8A C9A C7 1 0.399855 0.199927 0.847350 10.50000 0.05346 0.04492 = 0.04384 -0.01454 -0.02908 0.02673 C10 1 0.264408 0.132204 0.742994 10.50000 0.05191 0.04653 = 0.05810 -0.01345 -0.02691 0.02595 PART 1 C8 1 0.385960 0.261302 0.803383 21.00000 0.05942 0.05141 = 0.07108 -0.03264 -0.02231 0.03332 AFIX 43 H8 2 0.423731 0.324453 0.807678 21.00000 -1.20000 AFIX 0 C9 1 0.317378 0.225568 0.756044 21.00000 0.07074 0.04599 = 0.06123 -0.01770 -0.03135 0.03556 AFIX 43 H9 2 0.304032 0.265062 0.730225 21.00000 -1.20000 AFIX 0 PART 0 C11 1 0.192551 0.096276 0.687339 10.50000 0.04294 0.04469 = 0.04276 -0.00847 -0.01693 0.02147 C12 1 0.195596 0.097798 0.500000 10.25000 0.02254 0.02386 = 0.03265 0.00000 0.00000 0.01127 C13 1 0.295512 0.147756 0.500000 10.25000 0.02652 0.03522 = 0.15448 0.00000 0.00000 0.01326 PART -1 AFIX 3 H13A 2 0.317462 0.212340 0.498320 10.25000 -1.50000 H13B 2 0.317462 0.133380 0.543660 10.25000 -1.50000 H13C 2 0.317462 0.130220 0.458020 10.25000 -1.50000 AFIX 0 PART 0 C14 1 0.235149 0.339393 0.594057 11.00000 0.02660 0.04130 = 0.10443 -0.01059 0.00081 0.01970 AFIX 43 H14 2 0.266331 0.306829 0.592454 11.00000 -1.20000 AFIX 0 C15 1 0.285477 0.431374 0.597168 11.00000 0.03470 0.03730 = 0.10173 -0.01500 -0.00253 0.02098 AFIX 3 H15 2 0.347197 0.448194 0.597288 11.00000 -1.20000 AFIX 0 C16 1 0.240625 0.481249 0.597888 10.50000 0.02416 0.03833 = 0.06156 -0.01131 -0.00566 0.01916 C17 1 0.288802 0.577603 0.597492 10.50000 0.02698 0.04056 = 0.05265 -0.00413 -0.00206 0.02028 MN1 3 0.596602 0.193205 1.000000 10.25000 0.02118 0.02050 = 0.03132 0.00000 0.00000 0.01025 MN2 3 0.070837 0.141674 0.592918 10.50000 0.02713 0.02745 = 0.03002 -0.00413 -0.00206 0.01373 N2 4 0.146454 0.292908 0.593133 10.50000 0.03473 0.03964 = 0.05010 -0.00988 -0.00494 0.01982 N3 4 0.378880 0.621120 0.599198 10.50000 0.03045 0.03045 = 0.06705 -0.00153 0.00153 0.01463 N4 4 0.287192 -0.287192 1.000000 10.25000 0.03426 0.03426 = 0.09126 0.00000 0.00000 0.01011 O1 5 0.666667 0.333333 1.000000 10.08333 0.00865 0.00865 = 0.02279 0.00000 0.00000 0.00432 O2 5 0.502392 0.186410 0.920332 11.00000 0.05869 0.04145 = 0.06635 -0.01571 -0.04130 0.02523 O3 5 0.167368 0.146574 0.664356 11.00000 0.05909 0.04765 = 0.06577 -0.01006 -0.03669 0.02575 O4 5 0.000000 0.000000 0.589764 10.16667 0.01919 0.01919 = 0.02949 0.00000 0.00000 0.00960 O5 5 0.155370 0.142735 0.500000 10.50000 0.02820 0.02539 = 0.04015 0.00000 0.00000 0.01553 PART 2 C8A 1 0.357167 0.249833 0.827076 -21.00000 0.05803 0.04861 = 0.05652 -0.02044 -0.02827 0.03490 AFIX 43 H8A 2 0.375685 0.307030 0.847583 -21.00000 -1.20000 AFIX 0 C9A 1 0.289592 0.214105 0.777941 -21.00000 0.05766 0.05123 = 0.06525 -0.01640 -0.02995 0.03392 AFIX 43 H9A 2 0.258527 0.245302 0.766902 -21.00000 -1.20000 AFIX 0 HKLF 4 1 1 1 0 0 -1 0 0 0 -1 REM mo_230918lu_lgpz1P 396_36_0m R = 0.09 New:P-6m2 REM R1 = 0.0294 for 3615 Fo > 4sig(Fo) and 0.0349 for all 4160 data REM 180 parameters refined using 65 restraints END WGHT 0.0405 0.0000 REM Highest difference peak 0.258, deepest hole -0.215, 1-sigma level 0.031 Q1 1 0.6266 0.2531 1.0000 10.25000 0.05 0.26 Q2 1 0.2100 0.1794 0.5000 10.50000 0.05 0.21 Q3 1 0.1560 0.0780 0.4117 10.50000 0.05 0.20 Q4 1 0.4458 0.2229 1.0000 10.25000 0.05 0.20 Q5 1 0.0075 0.1089 0.5933 11.00000 0.05 0.20 Q6 1 0.0977 0.1954 0.5920 10.50000 0.05 0.18 Q7 1 0.4218 0.1050 1.0000 10.50000 0.05 0.18 Q8 1 0.0379 0.0759 0.5964 10.50000 0.05 0.18 Q9 1 0.3333 0.6667 0.6038 10.16667 0.05 0.17 Q10 1 0.5928 0.1856 1.0457 10.50000 0.05 0.16 Q11 1 -0.0196 0.0196 0.5904 10.50000 0.05 0.16 Q12 1 0.2974 0.2790 0.5000 10.50000 0.05 0.16 Q13 1 0.4440 0.1468 0.9112 11.00000 0.05 0.16 ; _shelx_res_checksum 72183 _shelx_hkl_file ; -1 2 0 1410.86 63.0546 1 -1 2 0 1418.39 64.4507 2 1 -2 0 1454.91 64.6323 2 2 -1 0 1526.90 63.5142 2 -1 -1 0 1322.80 61.0555 2 -2 1 0 1414.28 63.1418 2 2 0 0 3.80912 1.11489 3 2 -2 0 2.07940 0.95990 3 2 -2 0 3.31250 1.18126 4 0 -2 0 2.27832 0.89331 4 0 2 0 1.42919 0.77815 3 0 2 0 2.88300 1.14809 4 -2 0 0 2.95464 0.96027 3 -2 2 0 2.01911 0.90772 3 -2 2 0 1.89348 0.86007 4 0 -2 0 3.17409 1.04750 3 -2 0 0 1.09832 0.96865 3 -3 1 0 261.585 11.1658 3 -2 3 0 257.952 11.3685 3 -2 3 0 257.379 11.0347 4 2 -3 0 241.599 11.2592 3 -3 2 0 253.815 11.0110 4 -2 -1 0 250.056 11.1965 3 2 1 0 228.192 11.9115 3 -1 -2 0 258.902 11.0425 3 -1 -2 0 256.726 11.6913 3 1 -3 0 261.178 11.2858 3 1 -3 0 245.779 11.2137 4 2 1 0 242.424 11.0957 3 -1 3 0 246.060 11.2151 3 -1 3 0 254.165 11.1347 4 -3 2 0 241.938 11.1339 3 3 -2 0 253.332 11.0288 4 1 2 0 232.822 10.8796 3 2 -3 0 243.034 10.9235 4 3 -2 0 262.486 12.1615 3 3 -1 0 236.261 11.6980 3 3 -3 0 1747.55 83.5434 2 0 3 0 1661.46 80.4860 2 3 -3 0 1863.14 82.2466 1 0 -3 0 1673.17 80.8131 2 -3 0 0 1644.68 79.2209 2 -3 3 0 1655.16 82.3575 2 -2 4 0 90.9198 6.04674 3 -2 4 0 92.7406 5.82334 4 -4 2 0 91.9145 6.00115 3 2 -4 0 97.2990 5.83679 4 4 -2 0 98.3325 6.12635 3 -2 -2 0 91.6117 5.75996 3 -2 -2 0 102.089 6.41870 3 -4 2 0 89.8402 5.86966 4 2 2 0 88.2296 6.33503 3 2 -4 0 97.3993 6.23543 3 2 2 0 92.0154 5.83688 3 -1 -3 0 62.7577 4.74509 3 -1 4 0 53.3099 4.65287 3 -4 3 0 61.0125 4.89719 3 4 -1 0 70.3364 4.98326 3 -1 -3 0 72.0136 5.73676 3 -3 4 0 64.7079 5.06978 3 -4 1 0 60.4292 4.77916 3 3 -4 0 63.3841 4.60672 4 -3 4 0 71.2907 4.80744 4 4 -3 0 63.4988 4.91236 3 4 -3 0 58.2023 4.54472 4 -3 -1 0 71.3835 5.00776 3 -3 -1 0 66.3897 4.94537 3 3 1 0 65.5491 5.06761 3 3 1 0 65.6178 5.01431 3 1 3 0 58.0207 4.58152 3 -4 3 0 66.0703 4.74177 4 3 -4 0 68.7461 5.12561 3 1 -4 0 61.9149 4.87264 3 1 -4 0 63.0966 4.76303 4 -1 4 0 61.8766 4.78447 4 4 -4 0 671.697 27.1973 3 -4 4 0 649.241 27.2008 3 -2 -3 0 151.414 8.78933 3 3 2 0 132.628 8.36133 3 3 2 0 136.400 8.06336 3 2 3 0 146.886 7.99897 3 -2 5 0 136.039 8.19053 3 -2 5 0 148.992 8.18884 4 -3 5 0 138.978 8.34983 3 -3 -2 0 140.974 9.04242 3 -3 -2 0 149.327 8.43248 3 5 -3 0 146.175 8.20628 3 -5 3 0 139.956 8.18407 3 -5 3 0 145.482 8.06106 4 -3 5 0 138.976 7.90464 4 -5 2 0 152.807 8.28152 3 -5 2 0 137.655 8.06847 4 2 -5 0 139.927 8.22572 3 2 -5 0 132.630 7.87018 4 3 -5 0 133.541 7.82002 4 5 -3 0 130.619 7.83986 4 -2 -3 0 132.982 7.96070 3 5 -2 0 146.092 8.21351 3 3 -5 0 142.212 8.33135 3 4 -5 0 205.468 9.95605 4 -4 5 0 198.396 9.92153 4 1 -5 0 179.968 9.96768 3 4 1 0 185.989 10.2708 3 -1 -4 0 186.699 10.1816 4 -1 -4 0 178.069 9.70855 3 4 -5 0 193.599 10.3746 3 -1 5 0 170.583 9.86008 4 1 4 0 183.671 9.80369 3 1 -5 0 199.854 10.1212 4 -4 5 0 189.830 10.3422 3 5 -1 0 178.153 9.76191 3 -5 4 0 189.721 9.81472 4 -4 -1 0 179.783 9.90777 3 -4 -1 0 192.732 10.0120 3 -1 5 0 194.001 10.1423 3 4 1 0 168.754 9.87116 3 5 -4 0 187.397 9.72216 4 -5 4 0 194.450 10.3358 3 5 -5 0 298.803 13.9345 4 5 -5 0 292.709 14.3824 3 0 -5 0 276.005 13.9622 3 -5 0 0 294.062 14.0565 3 -5 5 0 301.247 14.0186 4 -5 0 0 296.997 14.5031 3 5 0 0 294.580 14.2044 3 0 5 0 295.948 14.1218 3 0 -5 0 310.015 14.5101 4 -5 5 0 277.476 14.3589 3 3 -6 0 70.2280 5.85022 3 3 3 0 72.8479 6.22176 3 -6 3 0 78.7048 5.90132 3 -3 6 0 75.6644 5.98003 3 -3 6 0 74.7359 5.60711 4 -3 -3 0 76.5069 5.65297 3 3 -6 0 62.2909 5.29125 4 -3 -3 0 91.0139 6.47696 3 -6 3 0 75.7278 5.73517 4 6 -3 0 71.1321 5.64462 3 3 3 0 79.1090 5.81424 3 -4 -2 0 367.024 16.9639 3 4 2 0 325.797 16.5934 3 -4 6 0 369.858 17.2248 3 2 -6 0 362.313 17.0712 3 4 -6 0 353.648 17.0682 3 -6 4 0 380.943 17.2196 3 2 4 0 353.119 16.5144 3 6 -4 0 360.054 16.8595 3 6 -4 0 359.735 16.5984 4 -2 6 0 370.213 16.9222 4 -4 -2 0 362.499 16.6062 3 -2 6 0 376.635 17.1748 3 -4 6 0 348.950 16.5014 4 2 -6 0 356.664 16.6525 4 6 -2 0 363.714 16.7566 3 -2 -4 0 357.679 16.6013 3 -2 -4 0 367.176 17.6723 3 -6 4 0 376.346 16.8073 4 -6 2 0 340.509 16.5618 3 4 2 0 356.040 17.1415 3 4 -6 0 382.885 16.7486 4 6 -1 0 304.795 14.9320 3 5 1 0 321.471 15.7131 3 1 -6 0 293.173 14.8895 4 5 1 0 311.713 15.1799 3 1 -6 0 310.466 15.1773 3 6 -5 0 301.838 15.1327 3 6 -5 0 302.037 14.6456 4 -5 -1 0 286.819 14.7151 3 -6 5 0 307.676 15.4053 3 -6 5 0 296.478 14.6586 4 -6 1 0 321.675 15.0136 3 5 -6 0 315.582 15.4533 3 5 -6 0 315.958 14.7020 4 1 5 0 312.245 14.9315 3 -1 -5 0 307.469 14.9338 3 -5 -1 0 316.006 15.1632 3 -5 6 0 293.267 14.6114 4 -1 6 0 324.769 15.2585 3 -1 6 0 321.842 15.3555 4 -1 -5 0 321.344 15.4452 4 -6 6 0 23.9706 3.85567 3 0 6 0 36.8050 4.70583 3 -6 6 0 26.0682 3.84472 4 -6 0 0 27.2814 4.36539 3 6 -6 0 28.7998 4.28030 3 -6 0 0 27.6979 4.65604 3 6 -6 0 43.6307 5.51729 4 0 -6 0 37.5366 5.24936 3 0 -6 0 28.2306 4.83734 4 6 0 0 24.7069 4.36476 3 -7 3 0 9.55306 2.58126 3 7 -3 0 5.23849 2.23274 3 4 3 0 10.2255 3.26393 3 -3 7 0 9.86571 2.58978 4 3 -7 0 11.1056 3.06308 3 -7 4 0 9.98885 2.93976 3 -7 4 0 10.4226 2.83321 4 -7 3 0 8.46856 2.35497 4 -4 7 0 9.91358 2.69426 4 4 -7 0 10.4043 3.04947 3 4 -7 0 8.39543 2.57701 4 -3 7 0 8.57243 2.68257 3 3 4 0 6.92495 2.49324 3 3 -7 0 7.61902 2.58924 4 -3 -4 0 10.3175 2.80658 3 4 3 0 6.88255 2.74905 3 -4 -3 0 9.01210 2.87910 3 -3 -4 0 10.0800 3.10716 3 -4 -3 0 13.4401 2.89063 3 -4 7 0 9.68236 2.61384 3 7 -4 0 7.89427 2.70659 3 5 -7 0 222.519 12.0989 4 2 -7 0 239.641 12.7478 3 5 -7 0 238.696 12.9174 3 2 -7 0 233.345 12.4262 4 -2 -5 0 235.928 13.6509 3 -7 5 0 217.838 12.1545 4 -5 7 0 236.131 12.9721 3 -2 7 0 242.699 12.7706 3 7 -2 0 235.762 12.4708 3 7 -5 0 241.399 12.3954 4 2 5 0 224.461 12.2148 3 -2 -5 0 225.354 12.1891 3 -5 7 0 245.924 12.4272 4 -5 -2 0 243.744 12.8228 3 -7 5 0 226.748 12.6556 3 -5 -2 0 222.281 12.1857 3 5 2 0 235.657 12.8935 3 5 2 0 227.917 12.6875 3 7 -5 0 236.109 12.6257 3 -7 2 0 227.088 12.6034 3 -2 7 0 229.407 12.5279 4 7 -6 0 890.319 36.2352 3 6 1 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308.415 16.1768 3 3 5 0 300.837 15.2348 3 5 -8 0 335.070 16.2964 3 3 -8 0 305.340 15.3258 4 -8 3 0 312.886 15.5209 3 -8 3 0 297.971 15.8232 4 5 -8 0 315.502 15.3462 4 -5 8 0 284.282 15.7088 3 -5 8 0 313.104 15.3668 4 -3 -5 0 282.306 14.9815 3 -3 -5 0 313.947 16.2690 3 -8 5 0 298.942 15.6621 3 -5 -3 0 306.422 15.1622 3 -3 8 0 289.984 15.5863 3 2 6 0 72.6053 8.08855 3 8 -2 0 54.9990 6.83767 3 6 2 0 63.5620 7.78233 3 2 -8 0 55.7027 6.81952 4 8 -6 0 48.9036 5.76222 3 -2 8 0 60.8012 7.32670 4 -6 -2 0 46.6142 4.96949 3 -2 -6 0 47.0699 7.17968 3 6 2 0 58.2670 7.26146 3 -8 2 0 47.7046 6.48708 3 8 -6 0 45.5815 4.88737 4 2 -8 0 48.3189 6.02545 3 -2 -6 0 52.5063 5.25047 3 -2 8 0 59.7744 6.93511 3 6 -8 0 44.3168 5.57657 4 6 -8 0 47.8293 6.22185 3 -6 -2 0 54.1155 5.38550 3 -8 6 0 77.9752 8.87259 3 -6 8 0 56.7182 6.99338 3 -6 8 0 64.6272 7.48090 4 -7 -1 0 17.4061 4.01218 3 -7 8 0 15.9369 3.85522 4 1 -8 0 11.3422 3.15245 3 8 -7 0 7.69288 2.56668 4 -8 1 0 10.4255 3.09430 3 8 -7 0 20.4803 4.62587 3 -7 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725.285 30.8429 3 10 -9 0 692.715 30.7824 3 10 -9 0 677.602 29.8005 4 9 -10 0 697.706 30.0367 4 -9 -1 0 701.174 30.5853 3 -10 1 0 694.272 30.2405 3 -1 -9 0 662.274 30.6178 4 -10 1 0 673.966 30.8466 3 -1 -9 0 647.039 30.1213 3 10 -1 0 645.886 30.1633 3 -10 9 0 662.300 30.9353 3 9 -10 0 683.005 30.7606 3 -10 9 0 688.409 30.1804 4 1 -10 0 679.459 30.5148 3 1 -10 0 677.271 30.4557 4 10 -10 0 398.354 19.7407 4 0 10 0 433.304 20.6457 3 0 -10 0 422.123 20.7600 4 -10 10 0 397.708 19.9262 4 10 -10 0 423.045 20.8511 3 0 -10 0 386.650 20.2405 3 -10 10 0 416.592 21.2257 3 -10 0 0 418.298 20.2577 3 10 0 0 402.804 20.7316 3 -10 0 0 377.358 20.2232 3 5 6 0 53.3895 7.07239 3 -5 11 0 43.2488 6.16210 3 11 -6 0 55.3397 7.40533 3 -11 6 0 50.4284 6.77936 4 -5 -6 0 64.7869 8.00165 3 5 -11 0 48.4050 6.28884 4 -6 11 0 55.6429 7.22595 3 11 -5 0 72.4229 8.69801 3 5 -11 0 49.4671 7.28813 3 6 -11 0 45.3866 6.81453 3 -5 -6 0 63.0727 8.79977 3 -11 5 0 46.9733 7.05457 3 -6 -5 0 46.0208 5.88804 3 -11 6 0 39.6695 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4.38172 2.58989 3 -10 -2 0 2.81561 2.44153 3 -1 -11 0 38.7458 6.45294 4 -12 1 0 35.1036 6.09961 3 -12 11 0 26.5083 5.17319 3 11 -12 0 36.5754 5.60177 3 -12 11 0 33.4472 5.95935 4 12 -11 0 37.1763 6.54681 3 12 -1 0 37.0160 6.68669 3 1 11 0 34.9982 5.31548 3 -11 -1 0 28.7563 5.01541 3 1 -12 0 25.9672 4.88227 4 -1 -11 0 41.9863 8.21164 3 -1 -11 0 33.2435 5.42692 3 -11 -1 0 24.8777 5.11978 3 11 -12 0 23.4182 5.81402 4 11 1 0 49.2514 7.86247 3 -12 1 0 32.9242 6.28511 3 1 -12 0 31.9035 5.56451 3 -11 12 0 34.7337 5.82539 3 -1 12 0 38.3221 6.28458 3 -11 12 0 35.0737 5.84404 4 12 0 0 77.7936 7.54401 3 -12 0 0 78.3310 7.25796 3 0 -12 0 74.6989 7.38340 4 -12 0 0 79.2064 7.54124 3 -12 12 0 75.6506 6.98664 4 -12 12 0 75.7447 7.75716 3 12 -12 0 72.5011 6.84734 4 12 -12 0 68.9003 7.15141 3 0 -12 0 75.7781 7.30236 3 0 12 0 78.2939 7.38164 3 -6 -7 0 24.1991 4.88688 3 -6 -7 0 23.5479 4.38054 3 7 -13 0 19.4003 7.10430 4 13 -7 0 24.0583 5.20179 3 -7 -6 0 25.9730 5.06016 3 -7 -6 0 24.5432 4.70958 3 -7 13 0 32.6542 6.30818 3 7 -13 0 16.2232 4.48415 3 -13 7 0 27.9723 5.21885 4 -7 13 0 20.5628 4.14219 4 -13 6 0 22.6030 4.75582 3 -6 13 0 20.4721 4.28501 3 -13 7 0 17.9595 4.79121 3 6 7 0 27.4544 5.74777 3 6 -13 0 18.3041 4.59282 3 -13 6 0 23.0070 4.97609 4 7 6 0 22.0283 5.13518 3 13 -6 0 18.1630 4.27557 3 -6 13 0 17.0234 4.11924 4 5 -13 0 14.6439 3.87155 4 8 -13 0 15.5603 6.58881 3 -5 13 0 14.8278 4.11049 4 -8 -5 0 18.5574 4.54545 3 -5 -8 0 14.8103 3.91839 3 -13 5 0 12.6548 3.88954 3 -8 13 0 15.0800 4.34817 3 -13 8 0 10.0034 3.61792 4 13 -5 0 12.4188 3.62421 3 -5 -8 0 13.8497 3.99979 3 -8 13 0 13.5574 3.82479 4 5 -13 0 12.6166 3.79227 3 8 -13 0 13.2864 4.89119 4 -8 -5 0 8.61082 2.86730 3 -13 8 0 7.35239 2.76757 3 8 5 0 10.7110 4.03637 3 5 8 0 11.9313 3.27331 3 8 5 0 17.0123 4.14495 3 -5 13 0 9.76906 3.50828 3 -13 5 0 17.7434 4.06051 4 13 -8 0 20.4625 5.07864 3 4 -13 0 87.0111 8.01951 3 -4 -9 0 84.2014 7.64495 3 13 -9 0 75.4871 7.50084 3 -4 13 0 81.2727 7.75282 3 -13 9 0 100.585 8.10875 4 4 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4.56897 2.53807 4 2 -13 0 8.84335 3.06181 3 -13 2 0 8.42867 3.30511 3 -2 13 0 6.16235 3.08821 3 13 -2 0 5.22237 3.29740 3 -11 13 0 9.95246 3.39704 3 -13 11 0 4.04830 2.68401 3 11 -13 0 8.35979 3.12081 4 -11 -2 0 3.95432 2.35595 3 11 2 0 11.2247 4.26299 3 2 11 0 8.72301 3.41601 3 -2 -11 0 5.37385 2.85269 3 -13 2 0 2.23249 2.08249 3 2 -13 0 4.11953 2.42342 4 11 -13 0 8.61749 3.25129 3 -2 -11 0 9.42868 3.11218 4 13 -11 0 5.19933 2.75730 4 -2 -11 0 5.62074 3.21460 3 -11 13 0 5.29217 2.50326 4 13 -11 0 7.70637 3.57263 3 -11 -2 0 3.80165 2.55959 3 -1 -12 0 47.3719 7.16319 3 13 -12 0 36.1505 6.26554 4 1 -13 0 43.2328 6.37933 3 1 12 0 50.3553 7.25435 3 -13 1 0 32.4374 5.63842 3 -1 -12 0 25.4313 5.44830 3 12 -13 0 25.9041 4.70797 4 -12 13 0 34.3563 5.76245 4 12 1 0 35.3080 5.76296 3 -1 -12 0 37.7052 5.98597 4 1 -13 0 50.9109 7.77394 4 -12 -1 0 44.1098 7.00628 3 -13 12 0 40.7370 7.11256 3 -13 12 0 56.3203 8.02800 4 13 -1 0 43.5487 7.08272 3 -1 13 0 37.5258 6.45803 3 12 -13 0 29.7767 6.29061 3 13 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20.3856 4.35290 4 -14 6 0 38.8156 6.52332 4 6 8 0 35.7217 6.57208 3 14 -8 0 27.4220 5.77393 3 6 -14 0 23.4842 4.98641 3 8 -14 0 23.1565 5.04408 3 -9 -5 0 196.460 12.3933 3 -14 5 0 206.339 13.1137 4 -9 14 0 219.820 12.9322 4 9 5 0 200.738 13.7572 3 -9 -5 0 190.101 12.6306 3 -5 14 0 207.254 13.0749 4 -5 -9 0 210.311 12.8818 3 9 -14 0 182.024 12.9676 3 -5 14 0 196.067 13.1811 3 5 9 0 207.259 13.0503 3 -14 9 0 215.596 13.6814 3 14 -9 0 182.797 12.6311 3 -5 -9 0 218.322 13.7979 3 -14 9 0 213.220 13.0216 4 -14 5 0 197.972 12.8488 3 9 -14 0 201.600 12.4892 4 14 -5 0 192.073 12.6838 3 5 -14 0 193.812 15.0091 3 5 -14 0 194.446 12.6078 4 -9 14 0 199.642 13.4435 3 -5 -9 0 199.456 13.2713 4 9 5 0 211.678 13.8449 3 -14 10 0 72.1941 9.45244 3 10 -14 0 67.1986 8.53373 3 -4 -10 0 74.7716 9.94370 3 10 -14 0 58.9548 6.18404 4 14 -4 0 57.1067 7.17085 3 -10 14 0 62.8895 6.42048 4 4 -14 0 62.2668 6.60457 4 -4 -10 0 53.9846 7.47313 3 -10 14 0 64.7085 9.08353 3 -14 4 0 86.1977 11.2064 3 -14 10 0 61.1023 6.46898 4 14 -10 0 69.4089 7.21401 3 -10 -4 0 72.8534 6.72601 3 -4 -10 0 64.1245 8.25187 4 -10 -4 0 65.0265 8.56389 3 10 4 0 71.2570 9.23662 3 -4 14 0 98.3035 11.4048 3 -4 14 0 69.1746 7.08957 4 -14 4 0 87.5657 10.3958 4 -14 4 0 67.8665 8.52705 3 4 10 0 66.9695 8.70864 3 -11 14 0 67.1657 6.59757 4 -14 3 0 71.1288 9.21512 4 -11 -3 0 50.9944 7.24412 3 11 3 0 63.1332 8.20182 3 11 -14 0 65.8050 6.62218 4 -14 3 0 64.2381 8.27101 3 -14 11 0 67.2390 9.25803 3 3 -14 0 66.0378 6.75209 4 -11 14 0 72.2613 9.51248 3 -3 14 0 59.9750 7.18660 3 -14 11 0 61.1432 6.43516 4 3 11 0 69.8031 8.65687 3 11 -14 0 76.7331 9.35607 3 -3 -11 0 78.3963 9.31552 3 14 -11 0 54.9284 7.63434 4 -11 -3 0 72.9103 8.94477 3 -14 3 0 55.6863 7.46845 3 -3 -11 0 65.9006 7.93461 4 14 -11 0 44.3812 6.23090 3 14 -3 0 71.8492 9.19826 3 -3 -11 0 71.4681 10.3802 3 -14 12 0 4.41545 2.75992 3 2 12 0 7.65323 2.85921 3 -12 -2 0 2.09391 1.98049 3 14 -2 0 8.25645 3.36731 3 12 2 0 4.18550 3.14593 3 -12 -2 0 4.64672 2.46260 3 -2 -12 0 5.57877 3.08590 3 -14 12 0 10.6850 3.37406 4 12 -14 0 9.94913 3.78798 3 -2 14 0 2.11167 2.30087 3 -14 2 0 5.93173 3.03142 3 -2 -12 0 4.25021 2.73766 4 14 -12 0 7.07163 3.11620 4 12 -14 0 5.30135 2.95309 4 -2 -12 0 11.4409 4.42470 3 14 -12 0 3.60779 2.56091 3 -12 14 0 5.03959 3.16838 3 -14 2 0 7.19031 3.51766 3 2 -14 0 10.3259 3.80486 4 2 -14 0 7.95876 4.09789 3 -12 14 0 3.43399 2.44073 4 1 -14 0 120.837 9.54748 4 -14 13 0 132.886 10.4625 3 -14 1 0 118.902 9.71826 3 1 -14 0 111.872 9.39544 3 -1 -13 0 122.042 9.73144 4 13 -14 0 119.200 9.84733 3 -13 14 0 123.070 10.2955 3 -13 14 0 120.323 9.27202 4 -1 -13 0 118.856 10.9375 3 13 1 0 120.722 9.88710 3 -1 -13 0 124.700 9.99832 3 14 -13 0 125.768 9.38706 4 -13 -1 0 120.659 9.50423 3 -1 14 0 140.805 10.1453 3 14 -13 0 116.688 9.75778 3 14 -1 0 124.862 9.83927 3 -13 -1 0 132.380 9.72554 3 13 -14 0 116.948 9.04598 4 1 13 0 113.604 9.29191 3 -14 1 0 124.240 9.59377 3 -14 13 0 120.740 9.40459 4 -14 14 0 127.162 10.5984 3 0 -14 0 129.933 11.3122 3 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4.96042 3 9 -15 0 25.4449 4.70863 4 15 -9 0 27.9392 5.89161 3 -9 15 0 37.3901 6.86794 3 -9 15 0 27.2489 5.40255 4 -9 -6 0 23.8013 5.52667 3 -15 9 0 23.1162 5.16173 4 -15 6 0 30.0239 6.11587 3 6 -15 0 30.5698 6.34599 3 15 -6 0 17.4975 3.95424 3 6 -15 0 21.0566 5.03605 4 -15 6 0 18.3634 4.64190 4 -5 -10 0 36.6592 5.96849 4 -5 -10 0 39.0573 6.30857 3 -10 -5 0 30.5764 5.23536 3 10 -15 0 44.1526 7.03046 4 -10 -5 0 30.1750 5.18886 3 10 5 0 39.7428 7.26402 3 -5 15 0 36.7168 6.08110 4 5 -15 0 40.0047 6.85585 4 -5 -10 0 33.1053 6.70583 3 -15 5 0 33.8469 6.51722 3 -10 15 0 37.3488 6.01568 3 -10 15 0 45.8768 6.84613 4 -15 5 0 33.0414 5.60517 4 15 -10 0 30.5211 6.33267 3 10 -15 0 36.7993 6.70216 3 -15 10 0 33.0439 5.65153 4 5 10 0 37.4290 6.24929 3 -15 10 0 41.8795 7.58985 3 -5 15 0 27.9191 5.58821 3 5 -15 0 33.4071 5.97512 3 -15 4 0 136.864 10.9189 3 11 -15 0 131.047 10.3900 3 -4 15 0 121.379 9.86897 3 -4 -11 0 137.982 9.91899 3 15 -11 0 122.081 9.93193 3 11 -15 0 122.590 9.30858 4 -15 4 0 124.612 9.96650 4 -11 15 0 129.420 9.57794 4 4 -15 0 127.851 9.83807 4 -15 11 0 120.462 10.0692 3 -15 11 0 128.698 9.72868 4 -4 -11 0 141.181 10.5002 4 4 11 0 129.437 9.88215 3 -11 -4 0 123.630 9.60653 3 -11 15 0 125.251 10.3268 3 -11 -4 0 138.978 9.73269 3 -15 4 0 125.767 9.86845 3 11 4 0 124.908 10.3407 3 -4 -11 0 122.917 10.3911 3 4 -15 0 122.594 9.98429 3 12 -15 0 4.49241 3.07889 3 -15 3 0 -0.7101 3.06466 3 -15 12 0 0.52622 2.11206 3 15 -12 0 3.83924 2.92440 3 12 -15 0 1.04309 1.91768 4 12 3 0 3.00102 2.88229 3 -12 15 0 4.20125 2.71159 3 3 12 0 2.75188 2.03830 3 -15 12 0 3.86008 2.68096 4 3 -15 0 5.52113 3.09143 3 -15 3 0 4.69905 2.59306 4 -3 -12 0 2.58748 2.61243 3 -15 3 0 5.81824 2.56269 3 -3 -12 0 3.87037 2.81603 4 -3 15 0 4.91538 2.92940 3 -12 15 0 1.39859 2.09863 4 15 -12 0 1.64058 2.07491 4 3 -15 0 10.1929 3.67212 4 -12 -3 0 4.06152 2.68599 3 13 -15 0 31.4822 5.30765 4 -2 -13 0 34.7043 8.01396 3 -2 -13 0 35.3157 7.58963 3 -15 2 0 19.1361 4.31842 3 2 -15 0 41.8296 6.87022 4 2 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314.346 17.6187 3 4 -9 4 255.877 15.2675 4 -5 -4 4 285.329 15.5427 3 -5 9 -4 292.005 15.7692 4 4 5 -4 288.912 16.0972 3 -4 9 4 285.659 14.1837 4 5 4 4 286.203 14.0811 3 -9 4 -4 289.086 14.6391 3 5 -9 -4 291.265 13.8665 4 5 -9 -4 274.180 15.1524 3 -4 -5 -4 271.540 13.7060 3 -9 5 4 261.351 13.8296 4 -4 9 4 293.905 15.2025 3 -6 -3 -4 4.43346 1.87058 3 6 3 -4 8.62252 3.38654 3 -9 6 -4 2.90383 2.26214 4 6 -9 4 3.55732 2.23109 4 -3 -6 4 3.25894 2.08231 4 -3 9 -4 11.9387 3.73745 3 -6 9 4 6.48053 2.19784 4 -6 -3 -4 5.31711 2.04076 3 9 -6 -4 0.89198 1.46183 3 3 -9 -4 1.46111 1.71961 3 -9 6 -4 3.39424 2.25524 3 6 3 -4 4.35436 2.68523 3 -6 9 4 2.44884 1.95330 3 -3 -6 4 1.69198 1.72147 3 3 6 4 6.76709 2.25698 3 -3 9 -4 5.40144 2.47515 4 6 -9 4 5.05038 2.61322 3 -3 -6 4 5.36315 3.06523 3 9 -3 4 5.34503 2.52254 3 -9 3 4 6.15593 2.75791 3 3 -9 -4 11.9199 2.86212 4 -6 -3 4 2.86743 2.23921 3 -6 -3 4 3.66929 2.35828 3 9 -3 -4 2.07512 1.92013 3 -9 3 -4 4.51650 2.02106 3 6 3 4 4.28514 2.31127 3 9 -6 4 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234.207 13.8963 4 4 -8 -10 233.450 12.3033 3 8 -4 10 221.202 10.9760 3 -8 4 -10 234.747 14.0096 4 -8 4 10 211.554 14.1828 3 4 -8 10 230.742 13.2002 3 -4 -4 10 229.763 13.0507 4 -5 -3 -10 95.5001 7.52391 4 -8 5 -10 84.5583 7.83395 4 -3 -5 10 106.004 7.90664 4 -8 5 -10 105.647 6.75558 3 -8 3 10 97.4731 8.53439 3 5 3 -10 89.3566 8.82093 3 8 -3 10 99.1143 5.66706 3 -3 -5 10 103.006 8.26839 3 -3 8 -10 99.5302 8.24734 4 -5 8 10 112.605 7.70017 3 -3 8 -10 97.9061 8.01107 3 -8 3 10 93.5587 8.04847 3 5 3 -10 82.4064 8.37121 3 3 -8 -10 102.600 6.84487 3 5 -8 10 97.0631 7.64929 3 8 -5 -10 96.3595 8.04532 3 -3 -5 10 114.663 9.29501 3 -8 3 10 101.615 5.97357 4 -8 3 -10 97.0891 8.24703 4 -5 -3 10 100.248 8.25692 3 3 -8 10 92.3307 7.68301 3 5 -8 -10 90.3628 7.00004 3 8 -5 10 99.2506 10.4030 4 -8 5 10 104.263 9.04438 3 3 -8 10 90.4982 8.48292 4 -3 8 10 99.7619 6.82085 3 8 -5 10 102.027 6.51073 3 -8 3 -10 100.289 5.90846 3 -5 -3 10 91.3916 7.26039 4 -5 8 -10 106.434 8.53644 4 -8 5 10 107.960 8.35860 3 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8.13407 3 -6 -3 10 98.4051 8.15992 3 -6 9 -10 75.8320 7.02218 3 3 -9 10 98.4395 7.86491 3 9 -6 10 86.1990 7.79443 4 -9 3 -10 88.0952 7.91020 4 3 -9 10 92.4184 8.12735 4 -9 3 -10 81.8522 5.54447 3 3 -9 10 88.3066 8.87672 3 9 -6 10 96.1930 6.50703 3 -6 -3 10 91.3927 7.17128 4 9 -3 -10 83.5141 7.91980 3 -6 -3 10 94.5643 8.40888 3 3 6 -10 93.8745 8.47321 3 -9 2 10 3.96050 2.34663 3 9 -7 -10 4.45775 2.30687 3 -2 9 -10 5.87845 3.02607 4 7 -9 10 10.9681 3.09895 3 -2 -7 10 5.95289 2.59391 4 2 7 10 7.36727 1.60742 3 -9 7 -10 5.81351 2.38032 3 9 -2 10 6.25897 1.75341 3 -9 7 -10 7.72523 3.34505 4 -7 9 10 7.67588 2.67999 3 -7 -2 -10 9.79643 3.13724 4 7 2 -10 3.43933 2.83797 3 7 2 -10 5.33113 2.98235 3 2 -9 -10 5.83389 2.01091 3 -9 2 10 11.9067 2.69411 4 -2 -7 10 9.72106 3.47111 3 2 -9 -10 8.01777 2.25248 4 -2 -7 10 12.8526 3.83395 3 7 -9 10 7.78277 3.30548 4 -2 9 -10 9.19698 2.94474 3 -9 2 10 3.85705 2.43597 3 -7 -2 10 9.67075 3.29447 3 -9 2 -10 7.46948 1.85185 3 -2 9 10 12.2271 2.70257 3 -2 -7 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137.395 8.92867 3 -10 5 10 139.969 11.1330 3 10 -5 -10 125.544 9.87463 3 5 5 -10 139.743 10.9225 3 -5 10 10 134.894 8.94132 3 -5 10 -10 146.323 10.1597 3 5 -10 10 122.908 9.51756 3 -5 -5 10 126.030 9.75781 3 5 -10 10 137.551 10.3420 4 -5 -5 10 141.154 10.8550 3 10 -5 10 130.047 7.84434 3 -10 5 -10 133.783 8.16226 3 -10 5 10 122.258 9.78603 3 -10 5 10 133.474 7.34064 4 -5 -5 10 146.018 11.3629 4 10 -6 -10 14.7106 4.04152 3 -4 10 -10 14.4019 3.69842 3 -10 6 -10 22.1661 5.34021 4 6 4 -10 15.5051 5.16285 3 -10 4 10 17.8134 3.93067 3 -4 -6 10 8.66404 3.62199 3 6 -10 10 17.0030 3.75992 3 -4 -6 10 15.9655 3.71651 3 -10 4 10 13.7602 4.29491 3 4 -10 -10 19.1046 2.74973 4 6 4 -10 9.75460 3.75663 3 10 -4 10 15.9936 2.81777 3 -4 10 -10 16.2629 4.23434 4 -6 10 10 25.2185 4.41032 3 -4 -6 10 18.6495 4.10588 4 4 -10 -10 13.2256 3.13008 3 6 -10 10 14.2077 3.93401 4 -10 6 -10 20.9151 3.68605 3 10 -6 10 15.3922 3.67308 4 -10 4 -10 13.1306 2.71113 3 4 -10 10 18.0469 3.85558 3 -6 10 -10 19.8756 4.39328 3 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8.77982 4 -6 -3 -11 14.9246 3.86144 4 -9 6 -11 16.1407 3.18706 3 3 -9 -11 20.5174 3.69910 3 -6 9 11 21.3971 4.33188 3 -9 3 11 7.64975 3.10253 3 -3 -6 11 15.4969 3.53220 3 -9 3 11 15.1767 4.13709 3 -3 9 -11 18.8569 4.32465 4 6 -9 11 17.5093 4.09992 3 6 3 -11 9.70319 3.80135 3 -9 3 11 19.2898 3.10395 4 6 3 -11 19.7113 5.41568 3 3 -9 -11 19.4642 2.66822 4 9 -6 -11 18.5126 4.06830 3 -9 6 -11 17.9145 4.41433 4 6 -9 11 15.4065 4.50801 4 -3 9 -11 14.4008 4.20004 3 9 -3 11 21.3903 2.81950 3 -3 -6 11 17.7045 4.77287 3 -6 9 -11 19.4137 5.09288 4 -3 9 11 20.1857 3.43906 3 3 -9 11 17.4610 4.45304 3 -6 -3 11 22.7778 5.44217 3 -6 9 -11 14.8283 3.37637 3 -6 -3 11 13.6104 3.37053 3 3 -9 11 18.6121 4.22654 3 6 -9 -11 12.4305 3.24610 3 3 6 -11 17.4962 4.44889 3 9 -3 -11 20.0184 4.40192 3 9 -6 11 16.9931 3.75643 4 -9 6 11 21.4003 4.44081 3 3 -9 11 15.9447 3.98905 4 -9 3 -11 16.0428 2.53691 3 -9 3 -11 16.9055 4.07271 4 -6 -3 11 15.1669 3.63989 4 -7 -2 -11 16.5507 3.74706 4 7 2 -11 12.4095 3.91845 3 9 -7 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6.74181 4 -1 9 -11 73.5769 9.45899 4 9 -8 -11 63.6350 6.48438 3 8 -9 11 53.0491 7.63270 4 -1 9 -11 68.5813 6.90128 3 -9 1 11 57.4061 5.15868 4 -8 -1 -11 70.8736 6.87507 4 8 1 -11 77.0047 7.87749 3 -8 9 11 86.4101 13.2123 3 -9 1 11 68.7006 8.72623 3 -9 8 -11 73.2366 6.16775 3 1 8 11 62.7174 4.17634 3 -9 8 -11 70.8535 7.18041 4 1 -9 -11 65.6816 5.01937 3 -9 1 11 57.3876 8.02649 3 8 -9 11 62.2043 5.93266 3 -8 -1 11 63.3697 5.68637 4 9 -8 11 78.0976 9.58795 4 9 -8 11 61.5611 5.74430 3 -1 -8 -11 60.5624 4.43203 3 1 -9 11 56.1508 8.74169 3 -8 -1 11 73.2155 7.13749 3 -9 1 -11 67.0070 6.81251 4 1 8 -11 67.5155 8.40343 3 1 8 -11 74.1701 9.38326 4 1 -9 11 75.9360 7.12453 3 8 -9 -11 63.3864 6.19677 3 -9 8 11 70.4031 6.90180 3 1 -9 11 77.8998 7.28318 4 -8 9 -11 70.8674 9.04184 4 -8 9 -11 72.2954 6.41815 3 -8 -1 11 73.2004 9.51720 3 9 -1 -11 56.5220 7.96524 3 0 -9 11 77.8290 7.56540 3 0 9 -11 80.6404 7.65581 3 0 -9 11 83.5536 8.51575 3 -9 0 -11 90.1674 7.93842 4 0 9 11 87.9969 6.94127 3 0 9 -11 89.6551 8.08552 4 9 -9 11 93.2998 8.18373 4 -9 0 11 79.4024 6.40806 4 9 -9 -11 77.9705 7.33144 3 9 0 -11 88.7204 11.0022 3 -9 9 11 80.5067 7.44356 3 0 -9 -11 91.1702 6.41228 4 -9 9 -11 88.1265 8.19690 4 -9 0 11 81.3156 8.03632 3 0 -9 11 84.4357 7.81817 4 -9 9 -11 76.3279 6.76536 3 0 -9 -11 82.9479 5.64206 3 -9 0 11 99.7571 8.60288 3 9 -9 11 82.3773 6.93181 3 -5 -5 11 23.0714 4.65093 3 10 -5 11 19.2425 3.29558 3 -5 -5 11 16.1710 3.77591 4 -10 5 11 22.9596 2.97326 4 5 -10 11 12.3531 3.80449 3 5 -10 11 18.6999 4.86491 4 -5 -5 11 21.8670 5.42876 3 10 -5 -11 18.4420 4.80364 3 -10 5 -11 16.1870 3.00925 3 -5 10 -11 15.5526 3.91836 3 5 5 -11 15.0226 5.99405 3 -10 5 -11 10.0580 3.25158 4 -10 5 11 34.3828 6.38176 3 -5 10 11 20.1036 3.96600 3 -5 10 -11 19.3229 4.30401 4 5 -10 -11 19.4571 3.77723 3 -10 5 11 11.4487 3.35888 3 5 5 -11 14.5818 4.88438 3 10 -4 11 56.9712 4.36244 3 -4 -6 11 55.6573 5.90337 4 -6 -4 -11 56.9556 5.96788 4 -10 6 -11 40.8677 6.25519 4 -4 -6 11 66.7015 6.75123 3 10 -6 -11 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100.594 8.78117 4 -2 -8 11 107.359 8.80222 3 -2 10 -11 90.1846 8.32252 3 -10 2 11 100.016 6.72799 4 -10 8 -11 86.5708 7.07575 3 8 -10 11 105.124 8.89323 4 8 -10 11 94.8305 7.74906 3 2 -10 -11 87.4226 6.44216 3 -2 -8 11 99.7425 8.16766 4 -2 -8 11 106.232 9.44735 3 2 -10 -11 101.591 6.42910 4 10 -8 -11 106.822 8.61895 3 -8 10 -11 99.0451 7.93162 3 -10 2 -11 101.198 6.17028 3 10 -2 -11 102.967 10.5042 3 -8 -2 11 105.235 8.62856 3 8 -10 -11 100.322 7.93439 3 -10 2 -11 84.8670 8.15031 4 2 8 -11 92.7981 8.63581 3 -2 -8 -11 100.312 6.33381 3 -10 8 11 104.106 8.64861 3 2 -10 11 110.168 9.86687 3 2 -10 11 101.435 8.59681 4 10 -8 11 95.2334 7.12092 3 10 -8 11 101.352 8.63976 4 -8 -2 11 99.8847 8.90119 3 -2 -8 -11 103.239 5.86376 3 -10 2 -11 90.1142 5.58360 3 -8 10 -11 92.4634 8.47456 4 -2 10 11 94.9312 6.58657 3 2 -10 11 101.254 8.40798 3 -8 -2 11 90.9596 7.24121 4 -10 1 11 28.6803 4.31514 4 -1 -9 11 20.2890 4.43124 4 1 -10 -11 26.8030 3.87863 3 1 -10 -11 26.4666 4.11610 4 9 1 -11 20.6809 5.56305 3 9 -10 11 23.9467 4.24228 3 9 -10 11 15.0758 3.77060 4 -1 10 -11 16.4178 4.32213 3 -10 9 -11 16.0824 4.20146 4 -9 10 11 22.9225 5.04131 3 -1 -9 11 27.7916 6.15798 3 -10 1 11 25.5263 5.94648 3 -1 10 -11 16.1554 3.98198 4 10 -9 -11 27.6173 5.65671 3 -10 1 11 20.0684 4.27149 3 -10 9 -11 18.4655 4.12443 3 -9 -1 -11 23.2895 4.61149 4 -1 -9 11 25.5263 5.35451 3 1 9 11 21.1062 2.92908 3 -9 -1 11 21.9928 5.22044 3 -10 1 -11 22.2485 2.92658 3 1 -10 11 19.0517 4.71488 3 1 -10 11 11.9230 3.64957 3 -9 10 -11 23.4666 5.52403 4 1 9 -11 18.2128 4.08967 3 10 -9 11 20.4306 3.93556 3 -10 1 -11 19.1066 4.37780 4 -9 -1 11 24.3336 5.53913 3 -1 -9 -11 22.8061 3.23757 3 -9 10 -11 25.8412 4.92838 3 1 -10 11 22.5539 4.44426 4 10 -1 -11 20.0244 4.28921 3 -10 9 11 16.0599 4.04579 3 10 -9 11 21.4846 4.55519 4 -9 -1 11 18.4399 3.68841 4 -1 10 11 15.0783 2.93332 3 9 -10 -11 22.3656 5.13641 3 -10 0 11 85.2878 6.84726 4 0 -10 -11 80.8361 6.35988 4 0 10 -11 92.5351 8.38904 3 0 10 -11 83.1009 8.07232 4 0 -10 11 90.6930 8.31375 3 -10 10 -11 85.4652 7.24681 3 0 -10 -11 85.3598 5.92129 3 -10 0 11 88.1300 8.47452 3 -10 10 -11 88.4385 8.37490 4 -10 0 -11 80.0537 7.79749 4 10 0 -11 91.2508 8.58656 3 -10 10 11 84.0123 7.82524 3 -10 0 11 87.9383 8.29231 3 0 -10 11 104.100 9.46269 3 0 -10 11 96.7392 8.40035 4 10 -10 11 84.4197 7.18676 3 10 -10 11 103.587 8.51914 4 10 -10 -11 91.3563 7.83321 3 -5 11 -11 77.8806 8.00837 4 6 5 -11 118.814 10.4597 3 -6 11 11 94.8160 7.49285 3 -11 5 11 110.671 9.67899 3 5 -11 -11 104.687 7.49730 3 -11 5 11 91.4503 8.33799 3 -5 11 -11 106.117 8.61672 3 6 5 -11 95.8789 9.14894 3 -5 -6 11 95.5195 9.10773 3 6 -11 11 101.076 8.23507 3 -11 6 -11 88.0668 6.60494 3 11 -6 -11 91.9125 8.35280 3 -5 -6 11 104.589 8.72087 3 11 -5 11 94.8302 6.29761 3 -5 -6 11 90.4148 7.87214 4 -11 5 11 98.8326 6.05895 4 6 -11 11 95.6178 8.38211 4 -6 -5 11 118.569 9.07663 3 -6 -5 11 91.2844 7.71089 4 -6 11 -11 101.532 8.46221 3 5 -11 11 102.326 8.38561 3 -6 -5 11 103.182 9.29660 3 -11 5 -11 102.001 6.66740 3 6 -11 -11 85.8182 7.14164 3 -6 11 -11 98.6216 8.69202 4 -11 6 11 93.8548 5.63655 4 -11 6 11 115.194 9.03634 3 5 -11 11 101.092 8.67394 4 -11 6 11 99.3246 9.30830 3 11 -6 11 93.9323 6.50371 3 -5 11 11 101.101 7.50866 3 -11 5 -11 86.8829 8.35137 4 5 6 -11 89.1874 8.88204 3 7 4 -11 3.42068 3.07919 3 7 -11 11 8.61793 2.86891 3 11 -7 -11 5.20119 2.97605 3 -4 -7 11 6.71811 3.62655 3 -11 7 -11 5.25153 2.20535 3 4 -11 -11 8.61615 1.89425 4 -11 4 11 6.16841 3.72011 3 -4 -7 11 6.78872 3.53054 3 4 -11 -11 4.43414 2.31551 3 -11 4 11 2.43311 2.13640 3 7 4 -11 5.78289 4.03367 3 -4 11 -11 4.95344 2.78598 3 -7 11 11 3.87004 2.42372 3 -4 -7 11 4.22528 2.43111 4 7 -11 11 4.79252 3.07310 4 -4 11 -11 3.87773 2.76350 4 -7 -4 -11 4.25947 2.53993 4 -11 7 -11 12.0842 4.16003 4 4 -11 11 5.01157 3.24723 3 4 -11 11 3.76798 3.08406 4 -7 -4 11 6.35415 2.85353 4 7 -11 -11 8.37055 2.69843 3 4 -11 11 7.44054 2.93914 3 -7 -4 11 4.47942 2.94031 3 4 7 -11 4.16219 2.89762 3 -4 11 11 3.43384 2.01701 3 -11 4 -11 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0.35562 1.16043 3 -3 -2 23 1.34593 1.60131 4 -3 5 -23 1.57236 1.95922 4 -1 5 -23 9.76746 2.85870 4 -5 1 23 6.35295 2.25057 3 -1 -4 23 4.26722 2.26789 4 -4 -1 -23 4.04045 1.93692 4 -5 4 -23 10.2984 3.27756 4 -1 -4 23 7.48958 2.52042 3 5 -4 -23 4.72391 4.44132 3 1 -5 23 13.6296 3.29824 4 4 -5 -23 15.0103 3.23940 3 1 -5 23 5.83067 2.41066 3 -4 -1 23 5.34465 2.43800 3 -5 4 23 8.27557 2.62804 3 -5 4 23 10.6674 3.72435 3 -4 5 -23 5.31071 2.83133 4 -5 1 -23 8.30936 2.66894 4 0 -5 23 7.83684 2.79298 3 -5 5 23 4.89299 1.86272 3 -5 0 -23 11.3596 2.92206 4 0 -5 23 8.21216 2.88643 4 -5 5 -23 5.19697 2.56328 4 5 -5 -23 8.47792 2.97482 3 -5 0 23 7.03002 2.87795 3 -5 5 23 14.3705 2.97634 3 0 5 -23 8.84242 2.65512 4 -3 -3 -23 0.60900 1.27526 4 3 -6 23 1.86076 1.66729 3 -6 3 -23 -0.0915 2.02665 4 3 -6 23 0.09685 1.51360 3 -3 6 -23 2.11358 2.23458 4 -3 -3 23 -0.1024 1.55459 3 6 -3 -23 1.61109 2.19669 3 -6 3 23 1.02145 1.41428 3 -3 6 -23 2.55852 2.24176 3 -3 -3 23 0.04604 1.48523 4 -4 -2 -23 3.24588 1.62779 4 -6 4 -23 1.60727 2.09661 4 4 -6 23 2.05328 1.93750 3 -6 2 23 3.18583 1.90007 3 6 -4 -23 2.64341 2.34351 3 -2 -4 23 2.69058 2.03384 4 -2 6 -23 2.59741 2.25653 4 4 -6 23 -0.3787 1.41939 4 4 -6 23 3.94462 1.71530 3 -2 -4 23 0.94448 1.80276 3 -2 6 -23 2.04258 2.26402 3 -4 6 -23 3.70820 2.39834 3 2 -6 23 0.29789 1.32010 3 -6 2 -23 2.36805 2.08559 4 -4 -2 23 2.64731 1.64823 4 -4 -2 23 5.29973 4.11820 3 4 -6 -23 4.34889 2.28389 3 -6 4 23 1.29577 1.61402 3 -4 6 -23 -0.0174 1.85475 4 6 -2 -23 1.44121 2.65480 3 5 -6 23 0.02367 3.48795 4 -5 6 23 2.90768 1.78345 3 6 -5 -23 0.95107 2.11321 3 -1 -5 23 1.17270 1.90419 4 -5 6 23 2.01435 1.75065 3 -6 1 23 2.16585 2.00865 3 -1 6 -23 0.02632 1.57255 4 -5 -1 -23 2.56448 1.81078 4 -1 -5 23 0.60293 1.80958 3 -6 5 -23 2.31896 2.35689 4 5 -6 23 0.45227 1.25884 3 5 -6 -23 1.25278 1.76867 3 -5 -1 23 3.05085 2.18791 3 -6 5 23 -1.2651 0.66989 3 1 -6 23 0.73126 1.64459 3 -5 6 -23 1.66437 1.78737 4 -6 1 -23 -0.5699 1.72714 4 -6 0 23 2.99813 2.21924 3 -6 0 -23 6.50379 3.21304 4 -6 6 23 3.66692 2.37247 3 6 -6 23 3.48080 2.59845 4 -6 6 -23 3.09156 2.31061 4 0 -6 23 3.28050 2.14658 3 4 -7 23 1.89893 2.22376 4 -3 -4 23 2.70192 2.02551 4 4 -7 23 -0.8104 0.91911 3 7 -4 -23 6.44189 3.52917 3 -7 3 23 4.49916 2.03197 3 -7 4 -23 0.00050 1.49876 4 -4 -3 -23 2.24307 1.64437 4 -3 7 -23 4.28063 2.57574 3 -3 -4 23 8.65055 2.90907 3 -3 7 -23 3.29612 2.58967 4 -3 -4 -23 1.41305 1.38923 4 3 -7 23 -0.0614 1.28129 3 -4 -3 23 3.91959 2.70567 3 3 -7 23 4.00485 2.57130 4 7 -3 -23 5.74244 3.22214 3 -4 7 -23 1.79741 2.11167 3 -4 7 -23 4.83779 2.84650 4 4 -7 -23 2.22784 1.73752 3 -7 4 23 -0.0935 1.05628 3 -7 3 -23 1.09723 1.73154 4 -4 -3 23 2.59943 1.93430 4 -1 1 -24 3.05666 1.74052 4 -1 -1 24 1.30666 1.29206 3 -1 2 -24 4.04843 2.14902 4 -2 1 -24 3.15481 1.78760 4 -1 -1 24 2.08975 1.74178 3 -2 1 24 1.69705 1.29898 3 -2 0 24 4.80905 2.28743 3 -2 0 24 -0.8797 0.67908 3 -2 2 -24 0.83202 1.65328 4 -2 0 -24 0.81395 1.58642 4 0 -2 24 3.80631 1.88237 3 0 -2 24 2.34175 2.38977 3 -3 2 -24 2.39557 2.02487 4 -2 -1 -24 -0.3105 1.24841 4 -1 -2 24 -0.8195 1.19773 3 -3 1 24 2.33724 2.00918 3 -1 3 -24 -1.7505 1.05245 4 -3 2 24 1.17780 1.68996 3 -2 3 -24 1.18394 1.82985 4 -2 -1 24 -1.3066 0.69304 3 1 -3 24 0.88755 1.58276 3 -3 1 -24 0.13010 1.63860 4 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.0289 _exptl_absorpt_correction_T_min 0.0101 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71071 17.209 17.209 18.673 89.998 89.998 120.007 ) ; _shelx_hkl_checksum 34639 _shelx_fab_file ; -19 0 -4 0.9726 -0.5953 -19 0 -3 1.1110 -1.5356 -19 0 -2 0.0916 -1.2127 -19 0 -1 0.6619 4.4494 -19 0 0 -2.5608 4.6348 -18 -2 -4 0.3096 -2.4567 -18 -2 -3 0.8480 -1.3870 -18 -2 -2 -0.5419 -0.7836 -18 -2 -1 2.3568 -1.2390 -18 -2 0 0.3035 -1.5091 -18 -1 -7 0.6527 0.6661 -18 -1 -6 0.9809 1.2939 -18 -1 -5 1.1346 -0.3273 -18 -1 -4 1.3261 -1.7120 -18 -1 -3 -2.6905 -3.0972 -18 -1 -2 -0.1846 -1.6276 -18 -1 -1 1.7173 1.2093 -18 -1 0 9.1312 2.7202 -18 0 -8 -0.8117 1.7589 -18 0 -7 1.6504 3.8605 -18 0 -6 4.4218 0.0687 -18 0 -5 4.4260 -2.9951 -18 0 -4 -0.7523 -0.5126 -18 0 -3 -0.2435 2.1731 -18 0 -2 0.5244 3.0639 -18 0 -1 5.0415 -1.5122 -18 0 0 0.3259 -0.8572 -17 -4 -1 -0.0691 -2.1940 -17 -4 0 -2.7018 -0.4128 -17 -3 -6 0.9748 -1.3418 -17 -3 -5 2.3880 0.4241 -17 -3 -4 0.1209 -1.6084 -17 -3 -3 -1.5679 -1.8153 -17 -3 -2 1.0635 -2.0633 -17 -3 -1 -1.5786 1.4298 -17 -3 0 1.2599 -2.3550 -17 -2 -8 0.3317 -1.5397 -17 -2 -7 -0.2679 0.8792 -17 -2 -6 1.8063 -0.1955 -17 -2 -5 0.3993 -0.2220 -17 -2 -4 -0.3154 -1.2793 -17 -2 -3 -0.6996 -2.9333 -17 -2 -2 -1.2422 -1.0996 -17 -2 -1 4.3578 -3.6369 -17 -2 0 1.2920 1.8721 -17 -1 -10 -0.6270 -0.1747 -17 -1 -9 -0.5376 2.2615 -17 -1 -8 1.8844 1.1499 -17 -1 -7 1.2963 -0.1003 -17 -1 -6 1.4498 0.6088 -17 -1 -5 -1.0241 -1.4429 -17 -1 -4 -0.0265 -1.4756 -17 -1 -3 0.8259 0.0140 -17 -1 -2 2.5992 -1.3040 -17 -1 -1 0.4550 1.8471 -17 -1 0 5.9953 -5.8435 -17 0 -11 -0.3662 -0.4227 -17 0 -10 0.7730 1.7014 -17 0 -9 -1.0758 0.7384 -17 0 -8 2.4638 1.3077 -17 0 -7 1.7062 -0.7151 -17 0 -6 -0.0106 1.4244 -17 0 -5 8.1256 5.7486 -17 0 -4 0.2563 4.2075 -17 0 -3 -2.9010 0.1887 -17 0 -2 -2.6150 -1.5977 -17 0 -1 3.1630 -4.4984 -17 0 0 3.0811 3.2089 -16 -5 -4 2.5392 0.6036 -16 -5 -3 1.9474 -0.2271 -16 -5 -2 0.9639 -1.9501 -16 -5 -1 -0.3570 -2.5243 -16 -5 0 -3.3068 -0.0489 -16 -4 -7 2.2727 1.7485 -16 -4 -6 3.8577 -0.1221 -16 -4 -5 -0.4136 -0.3832 -16 -4 -4 0.9601 0.5502 -16 -4 -3 2.2718 -0.9665 -16 -4 -2 1.0061 -1.5195 -16 -4 -1 0.2908 0.0227 -16 -4 0 -2.1894 1.7003 -16 -3 -9 -2.3132 -0.7249 -16 -3 -8 -1.7444 -0.9045 -16 -3 -7 1.3700 -2.7409 -16 -3 -6 3.5602 4.7185 -16 -3 -5 2.9863 -2.3522 -16 -3 -4 2.0710 2.0534 -16 -3 -3 -1.4734 1.9810 -16 -3 -2 -5.5569 2.0854 -16 -3 -1 0.4468 0.3145 -16 -3 0 1.8158 -3.2877 -16 -2 -11 -1.8199 -1.0078 -16 -2 -10 0.6123 -1.3209 -16 -2 -9 -1.5496 -1.7820 -16 -2 -8 -0.9890 -0.0161 -16 -2 -7 0.9506 1.2943 -16 -2 -6 -3.7577 -1.9278 -16 -2 -5 1.0598 0.5742 -16 -2 -4 -2.5559 -0.3036 -16 -2 -3 0.1907 0.5772 -16 -2 -2 0.4914 -0.3367 -16 -2 -1 -1.4552 -1.7706 -16 -2 0 0.2660 0.2975 -16 -1 -12 1.6704 -0.6643 -16 -1 -11 1.4334 -1.3474 -16 -1 -10 -2.5377 1.9359 -16 -1 -9 -0.1209 -0.7773 -16 -1 -8 -3.9526 -0.0719 -16 -1 -7 -2.3971 -1.4946 -16 -1 -6 6.2743 0.3631 -16 -1 -5 1.1136 4.8426 -16 -1 -4 3.9910 -1.2402 -16 -1 -3 -1.0277 -1.0399 -16 -1 -2 -2.4546 0.7042 -16 -1 -1 -1.1212 -0.0895 -16 -1 0 -3.0286 -0.3538 -16 0 -13 0.8108 -1.4289 -16 0 -12 -0.6075 -2.3137 -16 0 -11 -0.5502 -0.4303 -16 0 -10 0.5700 -0.8655 -16 0 -9 -2.1172 -0.5915 -16 0 -8 -3.0675 -0.8912 -16 0 -7 4.3627 4.2070 -16 0 -6 6.4080 8.0432 -16 0 -5 -0.2020 -3.9762 -16 0 -4 -1.3966 1.1572 -16 0 -3 -2.9761 0.2123 -16 0 -2 -2.5581 1.2371 -16 0 -1 0.0674 1.4069 -16 0 0 -3.2871 2.9275 -15 -6 -6 -3.1203 0.5269 -15 -6 -5 0.3127 3.4631 -15 -6 -4 4.7967 0.7857 -15 -6 -3 2.0786 -3.6549 -15 -6 -2 -0.3342 -2.1895 -15 -6 -1 -1.1453 1.2041 -15 -6 0 -0.1920 0.6403 -15 -5 -8 0.9803 -1.3385 -15 -5 -7 -1.6418 1.1200 -15 -5 -6 1.1908 0.1613 -15 -5 -5 6.1999 -0.5416 -15 -5 -4 1.0784 -1.7022 -15 -5 -3 0.3069 0.1397 -15 -5 -2 0.9032 0.6151 -15 -5 -1 1.7841 -1.6104 -15 -5 0 10.7422 -6.3863 -15 -4 -10 -0.5253 0.3776 -15 -4 -9 0.4056 0.2369 -15 -4 -8 -2.5091 -0.3774 -15 -4 -7 -0.6763 0.4342 -15 -4 -6 2.3922 -0.1964 -15 -4 -5 7.2163 1.5277 -15 -4 -4 2.2406 -3.4629 -15 -4 -3 0.6319 2.6863 -15 -4 -2 3.2005 3.1404 -15 -4 -1 1.6369 -1.5780 -15 -4 0 -5.2398 -2.8434 -15 -3 -12 -0.7020 -1.8138 -15 -3 -11 2.3050 -1.1841 -15 -3 -10 -0.6010 -1.7308 -15 -3 -9 -3.5421 -0.3599 -15 -3 -8 0.3020 0.4136 -15 -3 -7 -1.0386 1.7918 -15 -3 -6 1.8263 -0.9944 -15 -3 -5 1.3798 3.7093 -15 -3 -4 5.4538 0.0528 -15 -3 -3 -0.7704 -0.3627 -15 -3 -2 -0.0169 0.4334 -15 -3 -1 -8.8002 1.1898 -15 -3 0 -1.3290 -2.8090 -15 -2 -13 -1.6287 -0.0480 -15 -2 -12 2.6373 -2.9689 -15 -2 -11 2.1591 1.2816 -15 -2 -10 0.3781 -1.6844 -15 -2 -9 0.1181 -0.2899 -15 -2 -8 -2.7327 -0.3749 -15 -2 -7 0.2176 1.6257 -15 -2 -6 1.6791 0.4261 -15 -2 -5 5.4665 -8.7095 -15 -2 -4 0.4772 -1.3497 -15 -2 -3 -2.5154 1.2884 -15 -2 -2 -3.0016 1.1128 -15 -2 -1 1.9414 -0.2294 -15 -2 0 -4.4625 1.6693 -15 -1 -14 1.0658 0.6811 -15 -1 -13 1.8435 -0.3390 -15 -1 -12 1.1735 0.7762 -15 -1 -11 -1.1162 -1.7029 -15 -1 -10 -2.2642 -1.6688 -15 -1 -9 -0.4485 0.8564 -15 -1 -8 3.5057 -0.4987 -15 -1 -7 2.9130 0.6255 -15 -1 -6 0.5312 -3.9277 -15 -1 -5 2.5568 0.7378 -15 -1 -4 -2.9694 0.7678 -15 -1 -3 -0.0661 -0.6506 -15 -1 -2 1.9864 1.0285 -15 -1 -1 -2.8631 4.0012 -15 -1 0 -0.1258 -3.1146 -15 0 -15 0.7527 -1.3737 -15 0 -14 0.6091 -0.7119 -15 0 -13 -1.6459 0.7554 -15 0 -12 1.0413 -3.5661 -15 0 -11 0.2809 -2.1319 -15 0 -10 1.4261 -5.6872 -15 0 -9 -5.7066 -0.3715 -15 0 -8 0.2801 0.6181 -15 0 -7 -0.2285 0.1147 -15 0 -6 -0.2447 -0.3654 -15 0 -5 3.0844 3.5304 -15 0 -4 -4.5432 1.1991 -15 0 -3 -4.1605 4.7087 -15 0 -2 0.3170 -2.8551 -15 0 -1 -3.9866 -1.1781 -15 0 0 1.4839 -0.7040 -14 -8 -2 -0.7065 -1.4276 -14 -8 -1 -1.7381 1.5385 -14 -8 0 -1.7905 0.7829 -14 -7 -7 -0.1106 -0.7255 -14 -7 -6 1.5720 1.8750 -14 -7 -5 -0.5909 0.8603 -14 -7 -4 1.3084 2.1984 -14 -7 -3 -0.0002 0.3750 -14 -7 -2 -3.1635 3.9711 -14 -7 -1 -1.4213 -1.3631 -14 -7 0 0.2599 1.7603 -14 -6 -9 -0.0682 -0.4855 -14 -6 -8 0.5825 0.0552 -14 -6 -7 -2.6908 -1.3193 -14 -6 -6 0.5662 -0.4888 -14 -6 -5 -0.8293 0.7176 -14 -6 -4 1.1440 0.4528 -14 -6 -3 4.0326 2.8913 -14 -6 -2 5.0125 -1.8088 -14 -6 -1 1.6211 -1.1549 -14 -6 0 -5.8987 -0.5302 -14 -5 -11 -0.1344 0.4630 -14 -5 -10 2.6487 0.5717 -14 -5 -9 0.0957 0.1458 -14 -5 -8 -3.0005 2.1609 -14 -5 -7 -0.2878 0.4229 -14 -5 -6 -1.1352 1.0213 -14 -5 -5 -2.9191 -6.4419 -14 -5 -4 6.3703 0.8931 -14 -5 -3 7.6659 -4.5441 -14 -5 -2 1.9758 -2.7324 -14 -5 -1 1.7412 -0.3421 -14 -5 0 -0.9090 -0.7950 -14 -4 -12 1.4736 -0.5591 -14 -4 -11 0.7113 -1.0238 -14 -4 -10 -1.1737 1.4607 -14 -4 -9 2.0250 -0.3598 -14 -4 -8 1.0856 1.3761 -14 -4 -7 -0.8080 2.8721 -14 -4 -6 2.6443 4.3365 -14 -4 -5 4.0953 -0.5337 -14 -4 -4 -1.4716 -3.7839 -14 -4 -3 2.0325 -3.6859 -14 -4 -2 0.7224 0.5376 -14 -4 -1 -2.7443 -3.4711 -14 -4 0 -3.0587 1.1325 -14 -3 -14 -0.6319 2.9668 -14 -3 -13 0.0390 -2.4303 -14 -3 -12 1.8979 0.4770 -14 -3 -11 -0.4091 1.0386 -14 -3 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13 4 6 3.5065 -0.6305 13 4 7 -0.4957 -3.2915 13 4 8 0.1658 0.3271 13 4 9 4.5817 -1.4200 13 4 10 2.8671 -2.4507 13 4 11 -2.6852 1.4143 13 4 12 0.5142 -0.7640 13 4 13 1.4782 -2.6035 13 4 14 0.8958 0.3357 13 5 0 -0.2257 -0.7733 13 5 1 -0.5953 0.6804 13 5 2 -2.3257 1.0098 13 5 3 -4.6198 4.7298 13 5 4 3.4007 5.4512 13 5 5 5.4854 -2.4984 13 5 6 -1.8012 0.1764 13 5 7 -2.3311 -0.8449 13 5 8 1.7391 -0.8316 13 5 9 1.1012 -3.6189 13 5 10 2.2567 -1.5554 13 5 11 3.3746 -2.0441 13 5 12 -0.9679 0.5237 13 5 13 0.3616 -0.6621 13 6 0 -1.2111 -0.9554 13 6 1 -0.0246 0.9407 13 6 2 2.1010 1.4871 13 6 3 1.5685 2.0911 13 6 4 -1.4791 4.2860 13 6 5 -0.1980 -1.5738 13 6 6 -4.3020 3.6669 13 6 7 1.0519 0.3709 13 6 8 0.5605 -0.1180 13 6 9 2.5743 -1.5244 13 6 10 0.2017 -0.9811 13 6 11 -1.7489 0.5349 13 6 12 -0.1098 -0.7072 13 7 0 2.0787 -2.0366 13 7 1 -4.1884 -2.8140 13 7 2 -0.2831 0.9886 13 7 3 0.1138 0.9693 13 7 4 2.1342 -0.8318 13 7 5 1.7493 -0.3510 13 7 6 -1.4690 0.2337 13 7 7 -0.1837 2.8126 13 7 8 1.5721 -0.1172 13 7 9 -0.7825 -0.0325 13 7 10 -1.5584 1.7589 13 8 0 -6.5776 -0.6839 13 8 1 -1.7970 -1.0199 13 8 2 -1.1886 0.4064 13 8 3 1.8882 -1.1161 13 8 4 0.6463 1.2944 13 8 5 1.3184 -1.1988 13 8 6 -0.8117 1.4174 13 8 7 1.2096 -0.4500 13 9 0 1.6615 1.3045 13 9 1 -1.2583 0.4313 13 9 2 -2.6203 -0.9074 13 9 3 -0.7158 0.2365 14 0 0 -12.6671 2.4803 14 0 1 0.9138 0.2772 14 0 2 -1.7520 4.2470 14 0 3 1.9429 1.9456 14 0 4 -3.5031 -4.3149 14 0 5 -6.1768 -2.8817 14 0 6 1.9586 -5.5839 14 0 7 -3.1399 2.2147 14 0 8 -0.3105 3.7162 14 0 9 0.5037 -0.7897 14 0 10 -3.7142 0.1156 14 0 11 1.4053 1.1422 14 0 12 -6.4257 6.5178 14 0 13 4.3661 5.1142 14 0 14 -0.8974 0.1895 14 0 15 -0.8391 -0.1251 14 0 16 1.2247 2.5077 14 1 0 -4.7272 -1.1886 14 1 1 -2.2269 4.9454 14 1 2 1.0385 -1.2353 14 1 3 1.3330 -1.1849 14 1 4 -0.6085 -1.3524 14 1 5 -2.2113 -0.3520 14 1 6 2.3508 -0.5788 14 1 7 4.8449 0.5172 14 1 8 -2.8598 0.1927 14 1 9 -0.5229 2.3434 14 1 10 -0.9375 -1.5150 14 1 11 -1.4207 1.2252 14 1 12 1.8432 0.1040 14 1 13 0.6612 -1.0807 14 1 14 2.5020 -2.7219 14 1 15 1.1495 1.1051 14 1 16 -1.1572 1.6925 14 2 0 1.6109 0.2861 14 2 1 1.6303 2.4762 14 2 2 1.6113 -2.0755 14 2 3 0.4164 -0.0561 14 2 4 2.6755 0.5920 14 2 5 1.8305 1.5582 14 2 6 8.8520 1.4461 14 2 7 0.9349 5.6061 14 2 8 0.6292 -0.2537 14 2 9 0.0042 -0.0600 14 2 10 1.0954 -3.2417 14 2 11 4.3529 0.0734 14 2 12 -0.5170 -4.8445 14 2 13 3.2467 -3.8676 14 2 14 -1.0129 -0.4487 14 2 15 -0.3972 -0.8492 14 3 0 0.0758 2.0178 14 3 1 2.0388 1.1462 14 3 2 -4.5476 4.0918 14 3 3 0.0631 0.5458 14 3 4 -0.0483 2.0920 14 3 5 1.7280 -1.3995 14 3 6 5.9726 -3.8582 14 3 7 4.4803 -0.7385 14 3 8 -0.9357 2.1445 14 3 9 -0.1266 1.4077 14 3 10 3.7004 -0.7767 14 3 11 -0.4091 -1.0386 14 3 12 1.8979 -0.4770 14 3 13 0.0390 2.4303 14 3 14 -0.6319 -2.9668 14 4 0 -3.0587 -1.1325 14 4 1 -2.7443 3.4711 14 4 2 0.7224 -0.5376 14 4 3 2.0325 3.6859 14 4 4 -1.4716 3.7839 14 4 5 4.0953 0.5337 14 4 6 2.6443 -4.3365 14 4 7 -0.8080 -2.8721 14 4 8 1.0856 -1.3761 14 4 9 2.0250 0.3598 14 4 10 -1.1737 -1.4607 14 4 11 0.7113 1.0238 14 4 12 1.4736 0.5591 14 5 0 -0.9090 0.7950 14 5 1 1.7412 0.3421 14 5 2 1.9758 2.7324 14 5 3 7.6659 4.5441 14 5 4 6.3703 -0.8931 14 5 5 -2.9191 6.4419 14 5 6 -1.1352 -1.0213 14 5 7 -0.2878 -0.4229 14 5 8 -3.0005 -2.1609 14 5 9 0.0957 -0.1458 14 5 10 2.6487 -0.5717 14 5 11 -0.1344 -0.4630 14 6 0 -5.8987 0.5302 14 6 1 1.6211 1.1549 14 6 2 5.0125 1.8088 14 6 3 4.0326 -2.8913 14 6 4 1.1440 -0.4528 14 6 5 -0.8293 -0.7176 14 6 6 0.5662 0.4888 14 6 7 -2.6908 1.3193 14 6 8 0.5825 -0.0552 14 6 9 -0.0682 0.4855 14 7 0 0.2599 -1.7603 14 7 1 -1.4213 1.3631 14 7 2 -3.1635 -3.9711 14 7 3 -0.0002 -0.3750 14 7 4 1.3084 -2.1984 14 7 5 -0.5909 -0.8603 14 7 6 1.5720 -1.8750 14 7 7 -0.1106 0.7255 14 8 0 -1.7905 -0.7829 14 8 1 -1.7381 -1.5385 14 8 2 -0.7065 1.4276 15 0 0 1.4839 0.7040 15 0 1 -3.9866 1.1781 15 0 2 0.3170 2.8551 15 0 3 -4.1605 -4.7087 15 0 4 -4.5432 -1.1991 15 0 5 3.0844 -3.5304 15 0 6 -0.2447 0.3654 15 0 7 -0.2285 -0.1147 15 0 8 0.2801 -0.6181 15 0 9 -5.7066 0.3715 15 0 10 1.4261 5.6872 15 0 11 0.2809 2.1319 15 0 12 1.0413 3.5661 15 0 13 -1.6459 -0.7554 15 0 14 0.6091 0.7119 15 0 15 0.7527 1.3737 15 1 0 -0.1258 3.1146 15 1 1 -2.8631 -4.0012 15 1 2 1.9864 -1.0285 15 1 3 -0.0661 0.6506 15 1 4 -2.9694 -0.7678 15 1 5 2.5568 -0.7378 15 1 6 0.5312 3.9277 15 1 7 2.9130 -0.6255 15 1 8 3.5057 0.4987 15 1 9 -0.4485 -0.8564 15 1 10 -2.2642 1.6688 15 1 11 -1.1162 1.7029 15 1 12 1.1735 -0.7762 15 1 13 1.8435 0.3390 15 1 14 1.0658 -0.6811 15 2 0 -4.4625 -1.6693 15 2 1 1.9414 0.2294 15 2 2 -3.0016 -1.1128 15 2 3 -2.5154 -1.2884 15 2 4 0.4772 1.3497 15 2 5 5.4665 8.7095 15 2 6 1.6791 -0.4261 15 2 7 0.2176 -1.6257 15 2 8 -2.7327 0.3749 15 2 9 0.1181 0.2899 15 2 10 0.3781 1.6844 15 2 11 2.1591 -1.2816 15 2 12 2.6373 2.9689 15 2 13 -1.6287 0.0480 15 3 0 -1.3290 2.8090 15 3 1 -8.8002 -1.1898 15 3 2 -0.0169 -0.4334 15 3 3 -0.7704 0.3627 15 3 4 5.4538 -0.0528 15 3 5 1.3798 -3.7093 15 3 6 1.8263 0.9944 15 3 7 -1.0386 -1.7918 15 3 8 0.3020 -0.4136 15 3 9 -3.5421 0.3599 15 3 10 -0.6010 1.7308 15 3 11 2.3050 1.1841 15 3 12 -0.7020 1.8138 15 4 0 -5.2398 2.8434 15 4 1 1.6369 1.5780 15 4 2 3.2005 -3.1404 15 4 3 0.6319 -2.6863 15 4 4 2.2406 3.4629 15 4 5 7.2163 -1.5277 15 4 6 2.3922 0.1964 15 4 7 -0.6763 -0.4342 15 4 8 -2.5091 0.3774 15 4 9 0.4056 -0.2369 15 4 10 -0.5253 -0.3776 15 5 0 10.7422 6.3863 15 5 1 1.7841 1.6104 15 5 2 0.9032 -0.6151 15 5 3 0.3069 -0.1397 15 5 4 1.0784 1.7022 15 5 5 6.1999 0.5416 15 5 6 1.1908 -0.1613 15 5 7 -1.6418 -1.1200 15 5 8 0.9803 1.3385 15 6 0 -0.1920 -0.6403 15 6 1 -1.1453 -1.2041 15 6 2 -0.3342 2.1895 15 6 3 2.0786 3.6549 15 6 4 4.7967 -0.7857 15 6 5 0.3127 -3.4631 15 6 6 -3.1203 -0.5269 16 0 0 -3.2871 -2.9275 16 0 1 0.0674 -1.4069 16 0 2 -2.5581 -1.2371 16 0 3 -2.9761 -0.2123 16 0 4 -1.3966 -1.1572 16 0 5 -0.2020 3.9762 16 0 6 6.4080 -8.0432 16 0 7 4.3627 -4.2070 16 0 8 -3.0675 0.8912 16 0 9 -2.1172 0.5915 16 0 10 0.5700 0.8655 16 0 11 -0.5502 0.4303 16 0 12 -0.6075 2.3137 16 0 13 0.8108 1.4289 16 1 0 -3.0286 0.3538 16 1 1 -1.1212 0.0895 16 1 2 -2.4546 -0.7042 16 1 3 -1.0277 1.0399 16 1 4 3.9910 1.2402 16 1 5 1.1136 -4.8426 16 1 6 6.2743 -0.3631 16 1 7 -2.3971 1.4946 16 1 8 -3.9526 0.0719 16 1 9 -0.1209 0.7773 16 1 10 -2.5377 -1.9359 16 1 11 1.4334 1.3474 16 1 12 1.6704 0.6643 16 2 0 0.2660 -0.2975 16 2 1 -1.4552 1.7706 16 2 2 0.4914 0.3367 16 2 3 0.1907 -0.5772 16 2 4 -2.5559 0.3036 16 2 5 1.0598 -0.5742 16 2 6 -3.7577 1.9278 16 2 7 0.9506 -1.2943 16 2 8 -0.9890 0.0161 16 2 9 -1.5496 1.7820 16 2 10 0.6123 1.3209 16 2 11 -1.8199 1.0078 16 3 0 1.8158 3.2877 16 3 1 0.4468 -0.3145 16 3 2 -5.5569 -2.0854 16 3 3 -1.4734 -1.9810 16 3 4 2.0710 -2.0534 16 3 5 2.9863 2.3522 16 3 6 3.5602 -4.7185 16 3 7 1.3700 2.7409 16 3 8 -1.7444 0.9045 16 3 9 -2.3132 0.7249 16 4 0 -2.1894 -1.7003 16 4 1 0.2908 -0.0227 16 4 2 1.0061 1.5195 16 4 3 2.2718 0.9665 16 4 4 0.9601 -0.5502 16 4 5 -0.4136 0.3832 16 4 6 3.8577 0.1221 16 4 7 2.2727 -1.7485 16 5 0 -3.3068 0.0489 16 5 1 -0.3570 2.5243 16 5 2 0.9639 1.9501 16 5 3 1.9474 0.2271 16 5 4 2.5392 -0.6036 17 0 0 3.0811 -3.2089 17 0 1 3.1630 4.4984 17 0 2 -2.6150 1.5977 17 0 3 -2.9010 -0.1887 17 0 4 0.2563 -4.2075 17 0 5 8.1256 -5.7486 17 0 6 -0.0106 -1.4244 17 0 7 1.7062 0.7151 17 0 8 2.4638 -1.3077 17 0 9 -1.0758 -0.7384 17 0 10 0.7730 -1.7014 17 0 11 -0.3662 0.4227 17 1 0 5.9953 5.8435 17 1 1 0.4550 -1.8471 17 1 2 2.5992 1.3040 17 1 3 0.8259 -0.0140 17 1 4 -0.0265 1.4756 17 1 5 -1.0241 1.4429 17 1 6 1.4498 -0.6088 17 1 7 1.2963 0.1003 17 1 8 1.8844 -1.1499 17 1 9 -0.5376 -2.2615 17 1 10 -0.6270 0.1747 17 2 0 1.2920 -1.8721 17 2 1 4.3578 3.6369 17 2 2 -1.2422 1.0996 17 2 3 -0.6996 2.9333 17 2 4 -0.3154 1.2793 17 2 5 0.3993 0.2220 17 2 6 1.8063 0.1955 17 2 7 -0.2679 -0.8792 17 2 8 0.3317 1.5397 17 3 0 1.2599 2.3550 17 3 1 -1.5786 -1.4298 17 3 2 1.0635 2.0633 17 3 3 -1.5679 1.8153 17 3 4 0.1209 1.6084 17 3 5 2.3880 -0.4241 17 3 6 0.9748 1.3418 17 4 0 -2.7018 0.4128 17 4 1 -0.0691 2.1940 18 0 0 0.3259 0.8572 18 0 1 5.0415 1.5122 18 0 2 0.5244 -3.0639 18 0 3 -0.2435 -2.1731 18 0 4 -0.7523 0.5126 18 0 5 4.4260 2.9951 18 0 6 4.4218 -0.0687 18 0 7 1.6504 -3.8605 18 0 8 -0.8117 -1.7589 18 1 0 9.1312 -2.7202 18 1 1 1.7173 -1.2093 18 1 2 -0.1846 1.6276 18 1 3 -2.6905 3.0972 18 1 4 1.3261 1.7120 18 1 5 1.1346 0.3273 18 1 6 0.9809 -1.2939 18 1 7 0.6527 -0.6661 18 2 0 0.3035 1.5091 18 2 1 2.3568 1.2390 18 2 2 -0.5419 0.7836 18 2 3 0.8480 1.3870 18 2 4 0.3096 2.4567 19 0 0 -2.5608 -4.6348 19 0 1 0.6619 -4.4494 19 0 2 0.0916 1.2127 19 0 3 1.1110 1.5356 19 0 4 0.9726 0.5953 0 0 0 0.0 0.0 ; _shelx_fab_checksum 74953 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+y, -x, -z' '-y, x-y, z' 'x, y, -z' '-x+y, -x, z' '-y, x-y, -z' '-y, -x, -z' '-x+y, y, z' 'x, x-y, -z' '-y, -x, z' '-x+y, y, -z' 'x, x-y, z' 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 C3 C 0.4284(2) -0.1432(4) 1.0000 0.0526(18) Uani 1 4 d S T P . . N1 N 0.52059(14) 0.0412(3) 1.0000 0.0385(12) Uani 1 4 d S T P . . C1 C 0.4298(3) -0.0047(3) 1.0000 0.0515(13) Uani 1 2 d S T P . . H1 H 0.3980 0.0272 1.0000 0.062 Uiso 1 2 calc R U P . . C2 C 0.3814(3) -0.0999(3) 1.0000 0.0548(14) Uani 1 2 d S T P . . H2 H 0.3176 -0.1321 1.0000 0.066 Uiso 1 2 calc R U P . . C4 C 0.3762(2) -0.2476(4) 1.0000 0.0552(19) Uani 1 4 d S T P . . C6 C 0.4754(4) 0.23769(18) 0.9016(3) 0.0465(12) Uani 1 2 d S T P A . C7 C 0.3999(3) 0.19993(15) 0.8473(2) 0.0465(10) Uani 1 2 d DS TU P . . C10 C 0.2644(3) 0.13220(17) 0.7430(3) 0.0516(12) Uani 1 2 d DS TU P . . C8 C 0.3860(11) 0.2613(7) 0.8034(8) 0.058(3) Uani 0.38(2) 1 d D U P A 1 H8 H 0.4237 0.3245 0.8077 0.070 Uiso 0.38(2) 1 calc R U P A 1 C9 C 0.3174(12) 0.2256(7) 0.7560(9) 0.056(3) Uani 0.38(2) 1 d D U P A 1 H9 H 0.3040 0.2651 0.7302 0.068 Uiso 0.38(2) 1 calc R U P A 1 C11 C 0.1926(3) 0.09628(15) 0.6873(2) 0.0437(10) Uani 1 2 d S T P A . C12 C 0.1956(4) 0.09780(18) 0.5000 0.0265(11) Uani 1 4 d S T P A . C13 C 0.2955(4) 0.1478(2) 0.5000 0.073(2) Uani 1 4 d S T P . . H13A H 0.3175 0.2123 0.4983 0.110 Uiso 0.25 1 d R U P B -1 H13B H 0.3175 0.1334 0.5437 0.110 Uiso 0.25 1 d R U P B -1 H13C H 0.3175 0.1302 0.4580 0.110 Uiso 0.25 1 d R U P B -1 C14 C 0.2351(2) 0.3394(2) 0.5941(2) 0.0562(10) Uani 1 1 d . . . . . H14 H 0.2663 0.3068 0.5925 0.067 Uiso 1 1 calc R U . . . C15 C 0.2855(2) 0.4314(2) 0.5972(2) 0.0566(10) Uani 1 1 d . . . . . H15 H 0.3472 0.4482 0.5973 0.068 Uiso 1 1 d R U . . . C16 C 0.24062(16) 0.4812(3) 0.5979(2) 0.0398(10) Uani 1 2 d S T P . . C17 C 0.28880(16) 0.5776(3) 0.5975(2) 0.0386(10) Uani 1 2 d S T P . . Mn1 Mn 0.59660(3) 0.19320(5) 1.0000 0.02441(16) Uani 1 4 d S T P A . Mn2 Mn 0.07084(2) 0.14167(4) 0.59292(3) 0.02816(13) Uani 1 2 d S T P A . N2 N 0.14645(13) 0.2929(3) 0.59313(18) 0.0409(9) Uani 1 2 d S T P . . N3 N 0.37888(12) 0.62112(12) 0.5992(2) 0.0429(9) Uani 1 2 d S T P . . N4 N 0.2872(2) -0.2872(2) 1.0000 0.0564(16) Uani 1 4 d S T P . . O1 O 0.6667 0.3333 1.0000 0.0134(11) Uani 1 12 d S T P . . O2 O 0.50239(17) 0.18641(17) 0.92033(12) 0.0554(7) Uani 1 1 d . . . . . O3 O 0.16737(16) 0.14657(16) 0.66436(12) 0.0579(6) Uani 1 1 d . . . . . O4 O 0.0000 0.0000 0.5898(2) 0.0226(10) Uani 1 6 d S T P . . O5 O 0.15537(18) 0.14273(19) 0.5000 0.0303(5) Uani 1 2 d S T P . . C8A C 0.3572(7) 0.2498(5) 0.8271(5) 0.051(2) Uani 0.62(2) 1 d D U P A 2 H8A H 0.3757 0.3070 0.8476 0.061 Uiso 0.62(2) 1 calc R U P A 2 C9A C 0.2896(7) 0.2141(6) 0.7779(6) 0.055(2) Uani 0.62(2) 1 d D U P A 2 H9A H 0.2585 0.2453 0.7669 0.066 Uiso 0.62(2) 1 calc R U P A 2 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 C3 0.044(3) 0.017(3) 0.088(5) 0.000 0.000 0.0083(14) N1 0.033(2) 0.012(2) 0.063(3) 0.000 0.000 0.0061(11) C1 0.035(3) 0.017(2) 0.102(4) 0.000 0.000 0.0135(19) C2 0.017(2) 0.022(2) 0.113(4) 0.000 0.000 0.0008(17) C4 0.047(3) 0.024(3) 0.087(5) 0.000 0.000 0.0122(16) C6 0.051(3) 0.045(2) 0.045(2) -0.0068(11) -0.014(2) 0.0256(14) C7 0.053(3) 0.0449(17) 0.044(2) -0.0145(10) -0.029(2) 0.0267(13) C10 0.052(3) 0.0465(19) 0.058(3) -0.0135(11) -0.027(2) 0.0260(13) C8 0.059(5) 0.051(5) 0.071(6) -0.033(4) -0.022(5) 0.033(4) C9 0.071(6) 0.046(4) 0.061(6) -0.018(4) -0.031(5) 0.036(4) C11 0.043(2) 0.0447(18) 0.043(2) -0.0085(10) -0.017(2) 0.0215(11) C12 0.023(2) 0.0239(19) 0.033(3) 0.000 0.000 0.0113(12) C13 0.027(3) 0.035(2) 0.154(8) 0.000 0.000 0.0133(16) C14 0.0266(18) 0.0413(19) 0.104(3) -0.0106(17) 0.0008(16) 0.0197(15) C15 0.0347(19) 0.0373(18) 0.102(3) -0.0150(17) -0.0025(17) 0.0210(16) C16 0.0242(14) 0.038(2) 0.062(3) -0.0113(19) -0.0057(9) 0.0192(12) C17 0.0270(14) 0.041(3) 0.053(2) -0.0041(19) -0.0021(9) 0.0203(13) Mn1 0.0212(3) 0.0205(4) 0.0313(4) 0.000 0.000 0.01025(19) Mn2 0.0271(2) 0.0275(3) 0.0300(2) -0.0041(2) -0.00206(10) 0.01373(15) N2 0.0347(14) 0.040(2) 0.050(2) -0.0099(16) -0.0049(8) 0.0198(11) N3 0.0305(14) 0.0305(14) 0.067(2) -0.0015(8) 0.0015(8) 0.0146(16) N4 0.034(2) 0.034(2) 0.091(5) 0.000 0.000 0.010(3) O1 0.0086(16) 0.0086(16) 0.023(3) 0.000 0.000 0.0043(8) O2 0.0587(16) 0.0414(14) 0.0663(14) -0.0157(11) -0.0413(12) 0.0252(12) O3 0.0591(15) 0.0477(13) 0.0658(14) -0.0101(12) -0.0367(12) 0.0258(12) O4 0.0192(14) 0.0192(14) 0.029(2) 0.000 0.000 0.0096(7) O5 0.0282(13) 0.0254(13) 0.0402(13) 0.000 0.000 0.0155(11) C8A 0.058(4) 0.049(3) 0.057(4) -0.020(3) -0.028(3) 0.035(3) C9A 0.058(4) 0.051(3) 0.065(4) -0.016(3) -0.030(4) 0.034(3) 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C2 C3 C2 122.7(6) . 8_655 ? C2 C3 C4 118.7(3) 8_655 . ? C2 C3 C4 118.7(3) . . ? C1 N1 C1 119.2(5) . 8_655 ? C1 N1 Mn1 120.4(2) . . ? C1 N1 Mn1 120.4(2) 8_655 . ? N1 C1 H1 119.5 . . ? N1 C1 C2 121.0(4) . . ? C2 C1 H1 119.5 . . ? C3 C2 C1 118.1(4) . . ? C3 C2 H2 121.0 . . ? C1 C2 H2 121.0 . . ? N4 C4 C3 116.3(4) 2_657 . ? N4 C4 C3 116.3(4) . . ? N4 C4 N4 127.3(7) . 2_657 ? O2 C6 C7 115.6(2) 12 . ? O2 C6 C7 115.6(2) . . ? O2 C6 O2 128.9(5) 12 . ? C8 C7 C6 119.1(5) 12 . ? C8 C7 C6 119.1(5) . . ? C8 C7 C8 108.4(11) . 12 ? C8A C7 C6 120.5(3) 12 . ? C8A C7 C6 120.5(3) . . ? C8A C7 C8A 117.7(6) . 12 ? C9 C10 C9 108.6(13) 12 . ? C9 C10 C11 121.3(5) . . ? C9 C10 C11 121.3(5) 12 . ? C9A C10 C11 120.9(3) 12 . ? C9A C10 C11 120.9(3) . . ? C9A C10 C9A 115.5(7) 12 . ? C7 C8 H8 121.2 . . ? C9 C8 C7 117.7(9) . . ? C9 C8 H8 121.2 . . ? C10 C9 H9 118.4 . . ? C8 C9 C10 123.3(10) . . ? C8 C9 H9 118.4 . . ? O3 C11 C10 117.7(2) . . ? O3 C11 C10 117.7(2) 12 . ? O3 C11 O3 124.4(4) . 12 ? O5 C12 C13 118.2(3) 9_556 . ? O5 C12 C13 118.2(3) . . ? O5 C12 O5 123.7(5) 9_556 . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.3 . . ? C15 C14 H14 117.6 . . ? N2 C14 H14 117.6 . . ? N2 C14 C15 124.7(3) . . ? C14 C15 H15 108.4 . . ? C14 C15 C16 118.6(3) . . ? C16 C15 H15 133.0 . . ? C15 C16 C15 116.5(5) 8 . ? C15 C16 C17 121.7(2) . . ? C15 C16 C17 121.8(2) 8 . ? N3 C17 C16 118.9(2) 5_565 . ? N3 C17 C16 118.9(2) . . ? N3 C17 N3 122.2(5) 5_565 . ? O1 Mn1 N1 180.0 . . ? O1 Mn1 O2 92.69(7) . 4_557 ? O1 Mn1 O2 92.69(7) . 8_655 ? O1 Mn1 O2 92.69(7) . 11_657 ? O1 Mn1 O2 92.69(7) . . ? O2 Mn1 N1 87.31(7) 11_657 . ? O2 Mn1 N1 87.31(7) 8_655 . ? O2 Mn1 N1 87.31(7) . . ? O2 Mn1 N1 87.31(7) 4_557 . ? O2 Mn1 O2 174.63(14) 11_657 . ? O2 Mn1 O2 174.63(14) 4_557 8_655 ? O2 Mn1 O2 87.10(14) 11_657 8_655 ? O2 Mn1 O2 87.10(14) 4_557 . ? O2 Mn1 O2 92.65(14) 8_655 . ? O2 Mn1 O2 92.65(14) 11_657 4_557 ? N2 Mn2 O5 89.68(10) . 8 ? N2 Mn2 O5 89.68(10) . . ? O3 Mn2 N2 87.94(9) . . ? O3 Mn2 N2 87.94(9) 8 . ? O3 Mn2 O3 100.90(15) . 8 ? O3 Mn2 O4 93.01(9) . . ? O3 Mn2 O4 93.01(9) 8 . ? O3 Mn2 O5 89.72(9) 8 8 ? O3 Mn2 O5 169.02(9) 8 . ? O3 Mn2 O5 169.02(9) . 8 ? O3 Mn2 O5 89.72(9) . . ? O4 Mn2 N2 178.50(13) . . ? O4 Mn2 O5 89.17(11) . . ? O4 Mn2 O5 89.17(11) . 8 ? O5 Mn2 O5 79.55(10) . 8 ? C14 N2 C14 116.8(4) 8 . ? C14 N2 Mn2 121.6(2) . . ? C14 N2 Mn2 121.6(2) 8 . ? C17 N3 C17 117.7(5) 3_665 . ? C4 N4 C4 112.7(7) . 3_545 ? Mn1 O1 Mn1 120.0 . 3_655 ? Mn1 O1 Mn1 120.002(1) 3_655 2_667 ? Mn1 O1 Mn1 120.0 . 2_667 ? C6 O2 Mn1 134.1(3) . . ? C11 O3 Mn2 138.4(2) . . ? Mn2 O4 Mn2 119.923(10) 3 5 ? Mn2 O4 Mn2 119.923(10) 3 . ? Mn2 O4 Mn2 119.922(10) . 5 ? C12 O5 Mn2 122.68(13) . . ? C12 O5 Mn2 122.68(13) . 4_556 ? Mn2 O5 Mn2 100.44(10) 4_556 . ? C7 C8A H8A 120.5 . . ? C9A C8A C7 119.0(6) . . ? C9A C8A H8A 120.5 . . ? C10 C9A H9A 119.0 . . ? C8A C9A C10 121.9(6) . . ? C8A C9A H9A 119.0 . . ? 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 C3 C2 1.346(5) . ? C3 C2 1.346(5) 8_655 ? C3 C4 1.556(8) . ? N1 C1 1.352(5) 8_655 ? N1 C1 1.352(5) . ? N1 Mn1 2.264(4) . ? C1 H1 0.9500 . ? C1 C2 1.417(6) . ? C2 H2 0.9500 . ? C4 N4 1.328(4) . ? C4 N4 1.328(4) 2_657 ? C6 C7 1.514(6) . ? C6 O2 1.235(3) 12 ? C6 O2 1.235(3) . ? C7 C8 1.448(10) 12 ? C7 C8 1.448(10) . ? C7 C8A 1.431(6) . ? C7 C8A 1.432(6) 12 ? C10 C9 1.416(9) . ? C10 C9 1.416(9) 12 ? C10 C11 1.492(6) . ? C10 C9A 1.410(7) . ? C10 C9A 1.410(7) 12 ? C8 H8 0.9500 . ? C8 C9 1.351(9) . ? C9 H9 0.9500 . ? C11 O3 1.223(3) . ? C11 O3 1.223(3) 12 ? C12 C13 1.488(8) . ? C12 O5 1.269(4) 9_556 ? C12 O5 1.269(4) . ? C13 H13A 0.9787 . ? C13 H13B 0.9808 . ? C13 H13C 0.9808 . ? C14 H14 0.9500 . ? C14 C15 1.373(5) . ? C14 N2 1.322(3) . ? C15 H15 0.9505 . ? C15 C16 1.412(4) . ? C16 C15 1.412(4) 8 ? C16 C17 1.435(7) . ? C17 N3 1.342(3) . ? C17 N3 1.342(3) 5_565 ? Mn1 O1 2.0871(8) . ? Mn1 O2 2.159(2) 4_557 ? Mn1 O2 2.160(2) . ? Mn1 O2 2.159(2) 11_657 ? Mn1 O2 2.159(2) 8_655 ? Mn2 N2 2.253(4) . ? Mn2 O3 2.098(2) 8 ? Mn2 O3 2.098(2) . ? Mn2 O4 2.1110(6) . ? Mn2 O5 2.2581(17) . ? Mn2 O5 2.2581(17) 8 ? N2 C14 1.322(3) 8 ? N3 C17 1.342(3) 3_665 ? N4 C4 1.328(4) 3_545 ? O1 Mn1 2.0870(8) 2_667 ? O1 Mn1 2.0871(8) 3_655 ? O4 Mn2 2.1110(6) 3 ? O4 Mn2 2.1110(6) 5 ? O5 Mn2 2.2581(17) 4_556 ? C8A H8A 0.9500 . ? C8A C9A 1.362(6) . ? C9A H9A 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 C4 N4 C4 180.000(0) . . . 3_545 ? N1 C1 C2 C3 0.000(0) . . . . ? C1 N1 C1 C2 0.000(0) 8_655 . . . ? C2 C3 C2 C1 0.000(0) 8_655 . . . ? C2 C3 C4 N4 180.000(0) . . . 2_657 ? C2 C3 C4 N4 0.000(0) . . . . ? C2 C3 C4 N4 180.000(0) 8_655 . . . ? C2 C3 C4 N4 0.000(0) 8_655 . . 2_657 ? C4 C3 C2 C1 180.000(0) . . . . ? C6 C7 C8 C9 -179.2(9) . . . . ? C6 C7 C8A C9A 179.8(6) . . . . ? C7 C6 O2 Mn1 -173.6(3) . . . . ? C7 C8 C9 C10 -5.9(17) . . . . ? C7 C8A C9A C10 -4.2(11) . . . . ? C10 C11 O3 Mn2 -176.8(3) . . . . ? C8 C7 C8 C9 40.3(19) 12 . . . ? C9 C10 C9 C8 -29(2) 12 . . . ? C9 C10 C11 O3 -15.6(13) . . . . ? C9 C10 C11 O3 -159.5(11) 12 . . . ? C9 C10 C11 O3 15.6(13) 12 . . 12 ? C9 C10 C11 O3 159.5(11) . . . 12 ? C11 C10 C9 C8 -176.7(10) . . . . ? C11 C10 C9A C8A -177.6(6) . . . . ? C13 C12 O5 Mn2 114.1(2) . . . 4_556 ? C13 C12 O5 Mn2 -114.1(2) . . . . ? C14 C15 C16 C15 1.6(7) . . . 8 ? C14 C15 C16 C17 -176.8(4) . . . . ? C15 C14 N2 C14 1.2(7) . . . 8 ? C15 C14 N2 Mn2 -177.2(3) . . . . ? C15 C16 C17 N3 179.1(4) 8 . . . ? C15 C16 C17 N3 2.5(6) 8 . . 5_565 ? C15 C16 C17 N3 -179.1(4) . . . 5_565 ? C15 C16 C17 N3 -2.5(6) . . . . ? C16 C17 N3 C17 178.8(3) . . . 3_665 ? Mn1 N1 C1 C2 180.000(0) . . . . ? N2 C14 C15 C16 -1.5(6) . . . . ? N3 C17 N3 C17 -4.7(9) 5_565 . . 3_665 ? N4 C4 N4 C4 0.000(0) 2_657 . . 3_545 ? O2 C6 C7 C8 -157.6(10) . . . . ? O2 C6 C7 C8 21.4(11) 12 . . . ? O2 C6 C7 C8 157.6(10) 12 . . 12 ? O2 C6 C7 C8 -21.4(11) . . . 12 ? O2 C6 C7 C8A 7.2(9) . . . 12 ? O2 C6 C7 C8A -7.2(9) 12 . . . ? O2 C6 C7 C8A -173.8(7) 12 . . 12 ? O2 C6 C7 C8A 173.8(7) . . . . ? O2 C6 O2 Mn1 7.5(9) 12 . . . ? O3 C11 O3 Mn2 8.5(9) 12 . . . ? O5 C12 O5 Mn2 -65.9(2) 9_556 . . 4_556 ? O5 C12 O5 Mn2 65.9(2) 9_556 . . . ? C8A C7 C8A C9A -13.3(15) 12 . . . ? C9A C10 C11 O3 -12.3(9) 12 . . 12 ? C9A C10 C11 O3 172.6(7) 12 . . . ? C9A C10 C11 O3 12.3(9) . . . . ? C9A C10 C11 O3 -172.6(7) . . . 12 ? C9A C10 C9A C8A 21.1(15) 12 . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.52364 2 0.47636 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.779 -0.030 -0.285 2548.0 695.3 '1 12'C4H9NO'9'H2O''