#------------------------------------------------------------------------------ #$Date: 2021-10-02 02:03:01 +0300 (Sat, 02 Oct 2021) $ #$Revision: 269444 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708501.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_7708501 loop_ _publ_author_name 'Arp, Fabian Felix' 'Ashirov, Rahym' 'Bhuvanesh, Nattamai' 'Bluemel, Janet' _publ_section_title ; Di(hydroperoxy)adamantane Adducts: Synthesis, Characterization and Application as Oxidizers for the Direct Esterification of Aldehydes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03243G _journal_year 2021 _chemical_formula_moiety 'C21 H21 O P, 1(C10 H16 O4)' _chemical_formula_sum 'C31 H37 O5 P' _chemical_formula_weight 520.57 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2019-11-19 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-01-29 deposited with the CCDC. 2021-09-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.0842(16) _cell_length_b 11.7871(9) _cell_length_c 21.7655(17) _cell_measurement_reflns_used 9951 _cell_measurement_temperature 110.0 _cell_measurement_theta_max 26.745 _cell_measurement_theta_min 2.189 _cell_volume 5409.2(7) _computing_cell_refinement 'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.' _computing_data_reduction 'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.' _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 110.0 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker PHOTON II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_unetI/netI 0.0209 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 57147 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.871 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.141 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6923 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1432 before and 0.0560 after correction. The Ratio of minimum to maximum transmission is 0.9285. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.278 _exptl_crystal_description block _exptl_crystal_F_000 2224 _exptl_crystal_size_max 0.481 _exptl_crystal_size_mid 0.208 _exptl_crystal_size_min 0.067 _refine_diff_density_max 0.252 _refine_diff_density_min -0.250 _refine_diff_density_rms 0.035 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 446 _refine_ls_number_reflns 4759 _refine_ls_number_restraints 807 _refine_ls_restrained_S_all 0.989 _refine_ls_R_factor_all 0.0456 _refine_ls_R_factor_gt 0.0341 _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^)+(0.0417P)^2^+2.3609P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.0945 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3905 _reflns_number_total 4759 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03243g2.cif _cod_data_source_block ffe407a _cod_database_code 7708501 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.991 _shelx_estimated_absorpt_t_min 0.935 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O5A-O4A \\sim O5-O4 \\sim O3-O2 \\sim O3A-O2A with sigma of 0.01 3. Uiso/Uaniso restraints and constraints O2 \\sim O3 \\sim O4 \\sim O5 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C22) = Uanis(C22A) Uanis(O5) = Uanis(O5A) Uanis(O3A) = Uanis(O3) 4. Rigid body (RIGU) restrains O2, O3, O4, O5, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, O2A, O3A, O4A, O5A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Same fragment restrains {O2, O3, O4, O5, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31} sigma for 1-2: 0.01, 1-3: 0.04 as {O2A, O3A, O4A, O5A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A} 6. Others Sof(O2A)=Sof(O3A)=Sof(H3Aa)=Sof(O4A)=Sof(O5A)=Sof(H5Aa)=Sof(C22A)=Sof(C23A)= Sof(H23A)=Sof(C24A)=Sof(H24c)=Sof(H24d)=Sof(C25A)=Sof(H25A)=Sof(C26A)= Sof(H26c)=Sof(H26d)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28c)=Sof(H28d)= Sof(C29A)=Sof(H29c)=Sof(H29d)=Sof(C30A)=Sof(H30c)=Sof(H30d)=Sof(C31A)= Sof(H31A)=1-FVAR(1) Sof(O2)=Sof(O3)=Sof(H3a)=Sof(O4)=Sof(O5)=Sof(H5a)=Sof(C22)=Sof(C23)=Sof(H23)= Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26a)=Sof(H26b)= Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(C29)=Sof(H29a)=Sof(H29b)= Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(C31)=Sof(H31)=FVAR(1) 7.a Riding coordinates: O3(H3a), O5(H5a), O3A(H3Aa), O5A(H5Aa) 7.b Ternary CH refined with riding coordinates: C23(H23), C25(H25), C27(H27), C31(H31), C23A(H23A), C25A(H25A), C27A(H27A), C31A(H31A) 7.c Secondary CH2 refined with riding coordinates: C24(H24a,H24b), C26(H26a,H26b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a, H30b), C24A(H24c,H24d), C26A(H26c,H26d), C28A(H28c,H28d), C29A(H29c,H29d), C30A(H30c,H30d) 7.d Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C20(H20) 7.e Idealised Me refined as rotating group: C7(H7a,H7b,H7c), C14(H14a,H14b,H14c), C21(H21a,H21b,H21c) ; _shelx_res_file ; TITL ffe407a_a.res in Pbca ffe407a.res created by SHELXL-2018/3 at 11:08:20 on 19-Nov-2019 REM Old TITL FFE407a in Pbca REM SHELXT solution in Pbca REM R1 0.203, Rweak 0.005, Alpha 0.028, Orientation as input REM Formula found by SHELXT: C40 O3 P CELL 0.71073 21.0842 11.7871 21.7655 90 90 90 ZERR 8 0.0016 0.0009 0.0017 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H O P UNIT 248 296 40 8 SADI 0.01 O5A O4A O5 O4 O3 O2 O3A O2A SIMU 0.01 0.02 2 O2 > C31A RIGU 0.01 0.01 O2 > C31A EADP C22 C22A EADP O5 O5A EADP O3A O3 L.S. 8 PLAN 20 SIZE 0.208 0.067 0.481 TEMP -163.15 HTAB O3 O1 HTAB O5 O1 HTAB O3A O1 HTAB O5A O1 BOND $H more -1 wpdb -1 htab conf list 4 fmap 2 53 acta OMIT -4 50 REM REM REM WGHT 0.041700 2.360900 FVAR 0.32172 0.57250 P1 4 0.558380 0.325948 0.273500 11.00000 0.02348 0.02416 = 0.03020 0.00604 -0.00320 -0.00038 O1 3 0.580862 0.245855 0.322460 11.00000 0.03159 0.03224 = 0.04046 0.01292 -0.00787 0.00000 C1 1 0.558543 0.267456 0.197177 11.00000 0.02675 0.02082 = 0.03568 0.00391 -0.00141 0.00281 C2 1 0.507247 0.204009 0.175092 11.00000 0.02921 0.02747 = 0.03795 0.00144 0.00240 -0.00038 AFIX 43 H2 2 0.471117 0.192467 0.200412 11.00000 -1.20000 AFIX 0 C3 1 0.508830 0.158026 0.116655 11.00000 0.03820 0.02762 = 0.04301 -0.00327 -0.00374 -0.00218 AFIX 43 H3 2 0.473748 0.114718 0.102509 11.00000 -1.20000 AFIX 0 C4 1 0.560764 0.173911 0.078162 11.00000 0.05082 0.02414 = 0.03772 -0.00098 0.00435 0.00265 C5 1 0.612153 0.233860 0.100940 11.00000 0.04330 0.02973 = 0.04853 -0.00252 0.01593 -0.00145 AFIX 43 H5 2 0.648712 0.243271 0.075943 11.00000 -1.20000 AFIX 0 C6 1 0.611381 0.280295 0.159274 11.00000 0.02928 0.02758 = 0.04698 -0.00101 0.00413 -0.00150 AFIX 43 H6 2 0.647195 0.321344 0.173670 11.00000 -1.20000 AFIX 0 C7 1 0.561714 0.128508 0.013079 11.00000 0.07795 0.04441 = 0.04491 -0.00987 0.00835 -0.00356 AFIX 137 H7A 2 0.589313 0.061713 0.011078 11.00000 -1.50000 H7B 2 0.577839 0.187165 -0.014746 11.00000 -1.50000 H7C 2 0.518604 0.107266 0.000790 11.00000 -1.50000 AFIX 0 C8 1 0.607507 0.450699 0.269511 11.00000 0.02285 0.02566 = 0.02901 0.00116 0.00039 0.00157 C9 1 0.600778 0.530761 0.222422 11.00000 0.02304 0.02900 = 0.03018 0.00245 -0.00264 0.00138 AFIX 43 H9 2 0.569140 0.520353 0.191860 11.00000 -1.20000 AFIX 0 C10 1 0.639934 0.625016 0.220099 11.00000 0.02705 0.02647 = 0.03090 0.00338 0.00228 0.00418 AFIX 43 H10 2 0.634699 0.678820 0.188000 11.00000 -1.20000 AFIX 0 C11 1 0.686896 0.642018 0.264190 11.00000 0.02640 0.02514 = 0.03138 -0.00307 0.00385 0.00147 C12 1 0.692478 0.563970 0.311566 11.00000 0.03244 0.03359 = 0.03023 -0.00098 -0.00619 -0.00322 AFIX 43 H12 2 0.723552 0.575450 0.342555 11.00000 -1.20000 AFIX 0 C13 1 0.653196 0.468870 0.314449 11.00000 0.03250 0.03025 = 0.02953 0.00409 -0.00332 -0.00103 AFIX 43 H13 2 0.657704 0.416339 0.347262 11.00000 -1.20000 AFIX 0 C14 1 0.731754 0.741302 0.259413 11.00000 0.03716 0.03238 = 0.04145 0.00309 -0.00106 -0.00505 AFIX 137 H14A 2 0.735813 0.764077 0.216289 11.00000 -1.50000 H14B 2 0.773451 0.719360 0.275368 11.00000 -1.50000 H14C 2 0.715143 0.804981 0.283479 11.00000 -1.50000 AFIX 0 C15 1 0.479419 0.373856 0.290335 11.00000 0.02344 0.02190 = 0.02621 0.00232 -0.00152 -0.00287 C16 1 0.442261 0.430142 0.247064 11.00000 0.02721 0.03018 = 0.02229 0.00448 0.00016 -0.00144 AFIX 43 H16 2 0.457891 0.440893 0.206543 11.00000 -1.20000 AFIX 0 C17 1 0.382877 0.470439 0.262613 11.00000 0.02798 0.03024 = 0.02887 0.00257 -0.00369 0.00140 AFIX 43 H17 2 0.358125 0.508867 0.232662 11.00000 -1.20000 AFIX 0 C18 1 0.358817 0.455423 0.321697 11.00000 0.03058 0.02459 = 0.03328 -0.00317 0.00312 -0.00191 C19 1 0.396621 0.401169 0.364962 11.00000 0.03925 0.02835 = 0.02500 0.00116 0.00582 -0.00523 AFIX 43 H19 2 0.381274 0.391716 0.405678 11.00000 -1.20000 AFIX 0 C20 1 0.456205 0.360659 0.349836 11.00000 0.03509 0.02505 = 0.02501 0.00455 -0.00315 -0.00444 AFIX 43 H20 2 0.481324 0.323789 0.380073 11.00000 -1.20000 AFIX 0 C21 1 0.293018 0.496161 0.337821 11.00000 0.03834 0.04226 = 0.04528 -0.00309 0.01015 0.00559 AFIX 137 H21A 2 0.295198 0.574597 0.352604 11.00000 -1.50000 H21B 2 0.275193 0.447655 0.370056 11.00000 -1.50000 H21C 2 0.265943 0.492680 0.301272 11.00000 -1.50000 AFIX 0 PART 1 O2 3 0.571238 0.083435 0.442202 21.00000 0.02926 0.03080 = 0.02255 -0.00040 0.00118 0.00267 O3 3 0.531173 0.066843 0.387428 21.00000 0.02672 0.03947 = 0.03647 0.00817 -0.00402 -0.00029 AFIX 3 0.8500 H3A 2 0.541613 0.119273 0.362608 21.00000 -1.50000 AFIX 0 O4 3 0.661563 0.060739 0.381704 21.00000 0.03237 0.02709 = 0.02282 0.00219 0.00331 0.00015 O5 3 0.680546 0.179067 0.390957 21.00000 0.03183 0.03387 = 0.03382 0.00907 -0.00416 -0.00694 AFIX 3 0.8500 H5A 2 0.648956 0.210517 0.373687 21.00000 -1.50000 AFIX 0 C22 1 0.628760 0.021979 0.434767 21.00000 0.02520 0.02488 = 0.02125 0.00125 0.00042 0.00055 C23 1 0.619804 -0.105940 0.424287 21.00000 0.03505 0.02623 = 0.02347 -0.00114 -0.00448 -0.00078 AFIX 13 H23 2 0.595385 -0.118881 0.385529 21.00000 -1.20000 AFIX 0 C24 1 0.583362 -0.156227 0.479070 21.00000 0.03902 0.02580 = 0.02774 0.00073 -0.00329 -0.00652 AFIX 23 H24A 2 0.576607 -0.238467 0.472549 21.00000 -1.20000 H24B 2 0.541345 -0.119312 0.482615 21.00000 -1.20000 AFIX 0 C25 1 0.621633 -0.137151 0.538661 21.00000 0.03937 0.03146 = 0.02333 0.00595 -0.00009 -0.00249 AFIX 13 H25 2 0.598208 -0.170739 0.574228 21.00000 -1.20000 AFIX 0 C26 1 0.630005 -0.010518 0.548750 21.00000 0.03555 0.03353 = 0.02140 0.00080 0.00095 -0.00532 AFIX 23 H26A 2 0.654058 0.002638 0.587159 21.00000 -1.20000 H26B 2 0.587926 0.025892 0.553055 21.00000 -1.20000 AFIX 0 C27 1 0.665742 0.042644 0.494352 21.00000 0.03319 0.02697 = 0.02020 -0.00040 -0.00209 -0.00444 AFIX 13 H27 2 0.671136 0.125968 0.501237 21.00000 -1.20000 AFIX 0 C28 1 0.685371 -0.162121 0.419326 21.00000 0.04176 0.03149 = 0.02994 0.00045 0.00384 0.00495 AFIX 23 H28A 2 0.680261 -0.244558 0.412162 21.00000 -1.20000 H28B 2 0.708767 -0.129639 0.384030 21.00000 -1.20000 AFIX 0 C29 1 0.687100 -0.193089 0.533167 21.00000 0.04456 0.03513 = 0.02995 0.00726 -0.00188 0.00497 AFIX 23 H29A 2 0.711495 -0.180415 0.571420 21.00000 -1.20000 H29B 2 0.682055 -0.275900 0.527354 21.00000 -1.20000 AFIX 0 C30 1 0.731152 -0.014465 0.487993 21.00000 0.03010 0.04335 = 0.02557 0.00593 -0.00488 -0.00310 AFIX 23 H30A 2 0.754115 0.018504 0.452563 21.00000 -1.20000 H30B 2 0.756534 -0.000321 0.525485 21.00000 -1.20000 AFIX 0 C31 1 0.723100 -0.142641 0.478540 21.00000 0.03249 0.03872 = 0.03185 0.00614 0.00061 0.00733 AFIX 13 H31 2 0.765704 -0.179349 0.475010 21.00000 -1.20000 AFIX 0 SAME 0.01 0.04 O2 > C31 PART 0 PART 2 O2A 3 0.584331 0.006821 0.390217 -21.00000 0.02501 0.02971 = 0.02733 -0.00120 -0.00457 0.00216 O3A 3 0.531469 0.081564 0.405557 -21.00000 0.02672 0.03947 = 0.03647 0.00817 -0.00402 -0.00029 AFIX 3 0.8500 H3AA 2 0.538570 0.149994 0.395357 -21.00000 -1.50000 AFIX 0 O4A 3 0.654934 0.129495 0.439388 -21.00000 0.03282 0.02234 = 0.02471 -0.00046 -0.00024 -0.00039 O5A 3 0.682190 0.165118 0.380692 -21.00000 0.03183 0.03387 = 0.03382 0.00907 -0.00416 -0.00694 AFIX 3 0.8500 H5AA 2 0.653950 0.182358 0.354412 -21.00000 -1.50000 AFIX 0 C22A 1 0.633036 0.015608 0.435004 -21.00000 0.02520 0.02488 = 0.02125 0.00125 0.00042 0.00055 C23A 1 0.612554 -0.013715 0.500884 -21.00000 0.03446 0.03061 = 0.01988 -0.00059 0.00470 0.00571 AFIX 13 H23A 2 0.579748 0.041288 0.515503 -21.00000 -1.20000 AFIX 0 C24A 1 0.671198 -0.009409 0.542884 -21.00000 0.04214 0.03718 = 0.02094 0.00071 -0.00044 0.00369 AFIX 23 H24C 2 0.658787 -0.028331 0.585537 -21.00000 -1.20000 H24D 2 0.689229 0.068141 0.542750 -21.00000 -1.20000 AFIX 0 C25A 1 0.721405 -0.094709 0.520000 -21.00000 0.03659 0.03606 = 0.02768 0.00164 -0.00211 0.01118 AFIX 13 H25A 2 0.759356 -0.091342 0.547496 -21.00000 -1.20000 AFIX 0 C26A 1 0.741015 -0.063170 0.454915 -21.00000 0.03092 0.02772 = 0.02990 -0.00093 -0.00362 0.00647 AFIX 23 H26C 2 0.774125 -0.116203 0.440241 -21.00000 -1.20000 H26D 2 0.758892 0.014491 0.454508 -21.00000 -1.20000 AFIX 0 C27A 1 0.683465 -0.068834 0.412469 -21.00000 0.03263 0.02385 = 0.02248 0.00023 0.00131 0.00307 AFIX 13 H27A 2 0.696425 -0.049296 0.369559 -21.00000 -1.20000 AFIX 0 C28A 1 0.585748 -0.134960 0.501569 -21.00000 0.03924 0.03115 = 0.02677 0.00581 0.00832 -0.00282 AFIX 23 H28C 2 0.572287 -0.154716 0.543811 -21.00000 -1.20000 H28D 2 0.548022 -0.138886 0.474574 -21.00000 -1.20000 AFIX 0 C29A 1 0.694112 -0.214149 0.521102 -21.00000 0.04629 0.03443 = 0.02707 0.00525 0.00257 0.01108 AFIX 23 H29C 2 0.682263 -0.234733 0.563680 -21.00000 -1.20000 H29D 2 0.726463 -0.268844 0.506630 -21.00000 -1.20000 AFIX 0 C30A 1 0.655878 -0.189793 0.414106 -21.00000 0.03873 0.02489 = 0.02492 -0.00250 0.00215 0.00009 AFIX 23 H30C 2 0.618904 -0.194562 0.386189 -21.00000 -1.20000 H30D 2 0.688238 -0.244533 0.399703 -21.00000 -1.20000 AFIX 0 C31A 1 0.635423 -0.220291 0.479512 -21.00000 0.04376 0.02845 = 0.03376 0.00571 0.00676 0.00161 AFIX 13 H31A 2 0.617323 -0.298695 0.480316 -21.00000 -1.20000 AFIX 0 HKLF 4 REM ffe407a_a.res in Pbca REM wR2 = 0.0945, GooF = S = 1.063, Restrained GooF = 0.989 for all data REM R1 = 0.0341 for 3905 Fo > 4sig(Fo) and 0.0456 for all 4759 data REM 446 parameters refined using 807 restraints END WGHT 0.0417 2.3609 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y+1/2, -z+1/2 HTAB C16 O3_$1 HTAB C16 O2A_$1 HTAB O3 O1 HTAB O5 O1 HTAB O3A O1 HTAB O5A O1 REM Highest difference peak 0.252, deepest hole -0.250, 1-sigma level 0.035 Q1 1 0.5134 0.3532 0.2826 11.00000 0.05 0.25 Q2 1 0.5569 0.3082 0.2222 11.00000 0.05 0.23 Q3 1 0.5821 0.4021 0.2718 11.00000 0.05 0.23 Q4 1 0.5476 0.0455 0.0145 11.00000 0.05 0.20 Q5 1 0.6078 0.1195 -0.0042 11.00000 0.05 0.18 Q6 1 0.6050 0.1623 -0.0163 11.00000 0.05 0.18 Q7 1 0.5777 0.2828 0.1791 11.00000 0.05 0.17 Q8 1 0.3809 0.4873 0.3015 11.00000 0.05 0.16 Q9 1 0.5955 0.1659 0.0998 11.00000 0.05 0.16 Q10 1 0.2973 0.5144 0.3824 11.00000 0.05 0.16 Q11 1 0.7520 0.7614 0.3034 11.00000 0.05 0.16 Q12 1 0.5682 0.3007 0.3570 11.00000 0.05 0.15 Q13 1 0.6156 0.4684 0.2970 11.00000 0.05 0.15 Q14 1 0.6565 0.6434 0.2551 11.00000 0.05 0.15 Q15 1 0.5211 0.1486 0.1567 11.00000 0.05 0.15 Q16 1 0.6626 0.5381 0.3226 11.00000 0.05 0.15 Q17 1 0.5360 0.1796 -0.0193 11.00000 0.05 0.15 Q18 1 0.7029 0.5813 0.2789 11.00000 0.05 0.14 Q19 1 0.4795 0.3960 0.3200 11.00000 0.05 0.14 Q20 1 0.6745 0.6237 0.2361 11.00000 0.05 0.14 ; _shelx_res_checksum 41 _shelx_hkl_file ; 0 -1 0 0.10 0.20 0 -2 0 306.87 8.90 0 -2 0 389.66 9.30 0 -3 0 0.00 0.50 0 -3 0 0.50 1.10 0 -3 0 0.60 0.80 0 -3 0 -1.20 1.00 0 -4 0 90.99 4.60 0 -5 0 1.10 1.80 0 -5 0 -0.80 1.10 0 5 0 0.70 1.40 0 -5 0 -2.30 1.20 0 -5 0 0.80 0.80 0 6 0 679.73 17.90 0 -6 0 660.03 19.10 0 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0 577.04 18.00 6 5 0 559.04 17.50 -6 -5 0 573.04 18.20 6 -5 0 549.15 16.20 6 -5 0 566.44 15.10 6 5 0 590.84 16.20 6 -5 0 554.44 17.60 -6 5 0 544.55 17.20 -6 -5 0 568.44 14.70 -6 5 0 567.24 16.10 -6 -5 0 539.35 16.30 6 -6 0 363.36 11.80 6 -6 0 353.56 12.50 -6 -6 0 360.16 14.30 6 6 0 358.46 12.40 6 6 0 387.16 14.20 -6 6 0 346.87 13.40 -6 -6 0 350.76 12.90 6 -6 0 381.06 14.30 6 -6 0 381.26 14.40 -6 6 0 358.66 12.40 -6 -6 0 365.36 11.30 -6 -7 0 238.68 12.00 6 -7 0 238.38 10.00 -6 -7 0 251.67 11.00 6 7 0 243.78 11.80 6 7 0 241.68 10.30 6 -7 0 229.78 11.80 6 -7 0 244.68 10.50 -6 7 0 244.68 10.20 -6 7 0 253.67 11.60 -6 -7 0 249.78 9.50 6 -7 0 238.78 11.70 6 -8 0 244.08 12.60 -6 8 0 221.98 11.40 -6 -8 0 230.78 9.60 -6 8 0 233.28 10.30 6 -8 0 220.38 10.40 6 -8 0 228.38 11.90 6 8 0 217.38 11.70 6 8 0 227.88 10.50 6 -8 0 215.68 10.20 -6 -8 0 213.48 12.20 -6 -8 0 201.58 10.50 6 -9 0 155.78 10.30 -6 9 0 154.98 9.90 6 9 0 146.19 9.00 -6 -9 0 174.78 11.80 6 9 0 126.69 9.50 6 -9 0 156.68 10.70 -6 9 0 149.69 8.70 6 -9 0 141.99 8.90 6 -9 0 155.58 9.10 -6 10 0 -3.20 3.20 6 -10 0 2.10 3.30 6 -10 0 -0.40 2.90 6 10 0 -1.00 3.80 -6 -10 0 -1.00 2.10 -6 10 0 3.50 3.20 6 10 0 1.20 2.90 6 -10 0 0.00 4.40 -6 -10 0 0.90 3.60 6 11 0 2.90 3.40 6 -11 0 2.20 3.20 -6 -11 0 1.20 3.80 6 11 0 2.00 3.90 -6 11 0 -2.80 2.60 -6 11 0 2.70 3.20 -6 -11 0 1.70 3.20 6 -11 0 1.60 4.30 6 -11 0 3.60 3.70 6 -12 0 311.97 15.30 -6 -12 0 315.57 18.00 6 -12 0 296.07 18.00 -6 12 0 288.17 14.50 6 -12 0 309.57 16.70 -6 12 0 317.37 16.40 6 12 0 292.07 16.70 6 12 0 316.97 15.50 -6 -13 0 312.37 18.90 -6 13 0 267.07 15.90 6 13 0 296.07 17.50 6 13 0 283.57 18.10 -6 13 0 287.27 17.10 6 -13 0 253.17 17.70 6 -13 0 311.97 17.30 6 14 0 73.39 10.90 -6 -14 0 80.59 11.40 -7 0 0 0.80 1.00 7 0 0 0.10 0.70 -7 0 0 0.60 0.90 7 0 0 1.20 1.00 -7 1 0 -0.60 1.00 -7 1 0 -0.50 1.20 7 1 0 0.60 1.00 -7 -1 0 -0.10 0.90 7 1 0 0.70 0.90 -7 -1 0 0.40 0.80 7 -1 0 -1.10 1.00 7 -1 0 0.30 0.50 -7 -1 0 1.00 1.10 -7 -2 0 -0.70 0.70 -7 -2 0 -1.70 1.10 -7 -2 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4.90 2.70 7 8 0 -0.50 2.90 7 -8 0 -1.70 2.40 7 -8 0 0.30 2.40 7 -8 0 0.00 2.70 -7 -8 0 -0.60 2.50 -7 -8 0 -0.40 3.10 -7 8 0 2.30 3.10 7 -8 0 1.50 2.90 7 8 0 -1.10 2.50 7 9 0 -1.50 2.20 -7 -9 0 5.00 3.60 7 -9 0 -4.10 2.70 -7 9 0 -2.80 2.70 -7 9 0 0.30 2.40 7 -9 0 0.50 2.40 7 -9 0 -0.70 3.00 -7 -9 0 1.40 2.60 7 9 0 -2.90 3.10 7 -10 0 -2.70 3.50 -7 -10 0 2.80 4.40 7 10 0 1.00 2.70 7 -10 0 0.10 3.20 7 -10 0 -0.90 2.60 7 10 0 -3.70 3.00 -7 -10 0 0.70 2.50 -7 10 0 -3.60 2.60 -7 10 0 -1.90 2.80 7 11 0 3.20 3.00 -7 11 0 -2.30 4.00 7 -11 0 2.40 3.30 7 -11 0 -7.00 3.80 -7 11 0 0.30 3.40 7 -11 0 -2.50 3.10 -7 -11 0 -5.50 3.10 7 11 0 -2.90 3.50 -7 -11 0 0.40 3.30 7 12 0 4.60 4.10 7 -12 0 3.50 4.80 7 -12 0 7.50 4.20 7 -12 0 1.30 4.10 -7 12 0 2.00 4.20 -7 12 0 1.50 3.50 7 12 0 1.00 4.60 -7 -12 0 1.20 4.20 -7 -13 0 3.40 4.60 7 -13 0 0.90 5.50 7 13 0 -10.60 6.70 -7 13 0 -1.90 4.30 7 13 0 1.50 4.80 -7 -14 0 6.00 5.60 7 14 0 -6.40 4.80 8 0 0 863.31 19.10 -8 0 0 827.72 20.40 8 0 0 849.41 20.40 -8 0 0 840.42 20.30 8 -1 0 254.87 6.30 8 1 0 257.07 8.10 8 -1 0 264.87 8.70 -8 1 0 240.88 8.20 -8 1 0 254.37 8.90 -8 -1 0 252.57 8.20 8 1 0 247.98 7.90 -8 -1 0 249.18 8.20 -8 -1 0 236.58 7.60 -8 -2 0 1281.07 29.50 8 2 0 1286.97 29.90 -8 -2 0 1300.37 30.40 8 -2 0 1287.17 30.40 -8 -2 0 1278.37 28.00 -8 2 0 1313.37 30.90 -8 2 0 1278.67 29.60 8 2 0 1260.97 28.80 -8 3 0 1189.38 28.60 -8 3 0 1224.38 30.20 -8 -3 0 1221.58 30.10 8 3 0 1211.18 28.00 8 -3 0 1244.08 30.10 -8 -3 0 1240.28 26.80 8 3 0 1205.28 29.60 -8 -3 0 1225.78 28.90 8 -3 0 1197.28 27.80 -8 -4 0 1002.60 25.50 8 -4 0 1019.60 26.90 8 -4 0 1037.60 27.60 -8 4 0 1025.20 25.40 8 4 0 1007.50 24.60 -8 -4 0 1017.60 27.10 8 4 0 1008.60 26.70 -8 4 0 1016.40 26.90 8 -4 0 1023.10 22.80 -8 -4 0 1031.30 23.30 8 -5 0 14.40 3.40 -8 5 0 20.30 3.20 -8 -5 0 21.00 2.70 8 -5 0 19.70 3.80 -8 -5 0 21.30 4.20 -8 -5 0 19.40 3.30 8 5 0 17.80 2.80 -8 5 0 18.70 3.50 8 5 0 11.80 3.00 8 -5 0 18.00 2.40 8 -6 0 252.77 8.90 -8 -6 0 236.08 10.40 8 -6 0 251.47 11.70 8 6 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0 0 94.69 5.50 12 0 0 97.39 4.30 12 0 0 88.89 5.50 -12 0 0 97.79 5.60 12 1 0 391.36 12.60 12 -1 0 389.16 9.90 -12 -1 0 382.46 12.50 12 -1 0 393.16 13.10 -12 1 0 403.96 13.30 12 1 0 379.26 11.60 -12 1 0 391.36 12.80 -12 2 0 178.98 8.70 12 -2 0 183.08 8.60 12 2 0 176.98 7.50 -12 -2 0 187.38 7.10 12 -2 0 192.68 5.40 -12 -2 0 195.68 8.40 -12 -2 0 185.28 8.30 -12 2 0 192.28 8.40 -12 -3 0 82.99 6.30 12 -3 0 111.59 7.00 -12 3 0 103.49 7.10 12 3 0 99.39 5.80 12 3 0 110.09 6.60 -12 -3 0 104.39 6.20 -12 3 0 105.19 6.40 -12 -3 0 103.79 4.90 -12 4 0 29.80 4.80 12 4 0 27.20 4.20 -12 4 0 23.40 3.90 -12 -4 0 26.00 4.50 -12 -4 0 30.60 3.10 12 4 0 31.60 3.60 12 -4 0 29.10 4.70 -12 -4 0 37.50 5.00 -12 -5 0 426.06 15.40 -12 5 0 407.36 16.20 12 5 0 462.35 14.20 -12 5 0 433.76 14.90 -12 -5 0 434.36 16.60 12 -5 0 443.96 17.00 -12 -5 0 440.46 12.80 12 5 0 435.16 16.00 -12 6 0 16.20 3.50 -12 -6 0 5.70 2.90 12 6 0 4.70 2.80 12 -6 0 5.60 3.20 12 6 0 11.30 3.00 -12 6 0 7.80 3.60 -12 -6 0 9.40 3.60 12 -7 0 146.19 10.30 -12 7 0 138.39 8.60 12 7 0 120.29 7.60 -12 -7 0 113.19 8.60 12 7 0 130.19 9.20 -12 7 0 124.29 9.70 -12 -7 0 111.49 10.20 -12 -8 0 14.40 4.40 12 8 0 7.80 3.40 -12 -8 0 9.40 4.90 12 8 0 11.60 3.70 12 -8 0 12.20 4.90 -12 8 0 29.40 6.00 -12 8 0 14.00 4.10 12 9 0 3.90 2.90 -12 -9 0 -1.10 3.80 -12 9 0 2.50 3.50 12 -9 0 3.10 4.20 -12 9 0 3.60 4.20 -12 -9 0 4.80 4.30 12 9 0 -0.60 3.20 12 -10 0 10.00 5.40 12 10 0 17.10 4.40 -12 -10 0 18.00 6.20 -12 10 0 8.90 4.20 12 10 0 16.90 5.60 -12 10 0 15.40 5.50 -12 -10 0 20.20 7.40 -12 -11 0 7.00 5.50 12 11 0 9.50 4.30 12 11 0 5.50 4.60 12 -11 0 1.60 4.30 -12 11 0 2.40 3.90 -12 11 0 11.30 5.30 -12 12 0 5.60 5.40 12 -12 0 -0.90 4.80 -12 -12 0 -5.30 3.30 -12 12 0 2.40 4.00 12 12 0 -0.90 4.10 12 12 0 3.90 4.30 12 -13 0 131.49 16.30 -12 13 0 137.49 14.50 -12 -13 0 112.29 13.80 12 13 0 132.89 14.70 -13 0 0 -1.10 1.30 13 0 0 1.10 1.80 -13 0 0 0.10 1.40 13 0 0 -0.30 1.00 13 -1 0 0.80 0.90 -13 1 0 -0.20 1.40 13 1 0 -0.20 1.60 -13 -1 0 -0.20 0.90 -13 1 0 -0.70 1.50 13 -1 0 -0.10 1.40 -13 -1 0 0.40 1.60 13 1 0 0.90 1.40 13 -2 0 1.00 0.90 -13 2 0 0.50 2.00 -13 -2 0 0.30 1.70 13 2 0 -1.60 1.40 -13 2 0 0.60 2.10 13 2 0 -2.50 1.30 -13 -2 0 1.00 1.40 -13 -2 0 1.90 2.10 13 -2 0 -1.20 1.70 -13 3 0 -0.30 1.80 -13 -3 0 -0.90 1.00 -13 3 0 -0.50 2.10 -13 -3 0 -0.50 1.70 13 3 0 1.80 1.70 -13 -3 0 -2.30 1.70 13 3 0 1.10 2.00 13 -3 0 0.80 1.80 -13 4 0 -0.10 2.60 -13 -4 0 -0.60 1.40 13 4 0 3.20 2.00 13 -4 0 -0.70 2.00 13 4 0 -1.40 1.90 -13 -4 0 -1.20 2.00 -13 -4 0 -0.30 2.40 -13 4 0 2.20 2.20 13 -5 0 0.50 2.10 -13 5 0 1.50 2.80 -13 -5 0 -4.60 2.50 13 5 0 -0.50 2.30 -13 -5 0 -0.80 1.80 -13 5 0 1.00 2.30 13 5 0 0.70 2.20 -13 -6 0 -2.20 2.60 13 6 0 -1.40 2.10 -13 -6 0 -1.40 2.00 13 6 0 -2.40 2.30 13 -6 0 -2.00 1.90 -13 6 0 -0.90 2.00 -13 6 0 -0.50 2.30 -13 -7 0 2.60 3.80 -13 -7 0 -0.10 3.00 13 7 0 5.90 3.20 13 -7 0 0.50 2.50 13 7 0 0.10 2.60 -13 7 0 0.80 3.30 -13 7 0 0.30 2.70 13 -8 0 -3.80 2.70 13 8 0 -4.10 2.30 -13 8 0 2.30 3.70 13 8 0 2.20 3.00 -13 -8 0 -0.90 3.40 -13 -8 0 0.30 3.50 -13 8 0 -1.40 2.60 -13 9 0 -0.70 3.20 -13 9 0 4.50 3.70 13 -9 0 -4.40 3.30 -13 -9 0 -2.80 3.50 13 9 0 -0.20 2.90 13 9 0 1.30 3.60 -13 -9 0 -1.20 4.10 -13 10 0 -1.40 2.80 13 10 0 -1.50 2.80 13 -10 0 2.90 5.40 -13 -10 0 0.20 4.70 13 10 0 0.50 3.30 -13 10 0 3.50 5.20 -13 -10 0 0.40 3.90 -13 11 0 -1.70 3.80 13 11 0 -2.20 3.40 13 11 0 -4.40 3.10 -13 -11 0 0.70 5.40 -13 11 0 -4.80 4.10 13 -11 0 -3.90 4.70 13 12 0 -3.00 4.30 13 12 0 2.70 3.90 13 -12 0 1.50 5.60 -13 12 0 -3.30 3.60 -13 -12 0 -4.60 5.10 -13 12 0 -1.20 4.30 13 -13 0 -7.20 5.90 13 13 0 -2.50 4.70 -13 -13 0 4.20 5.90 14 0 0 -0.50 1.60 14 0 0 0.60 1.00 -14 0 0 -1.00 1.30 -14 0 0 -2.30 1.40 -14 1 0 55.59 5.40 -14 1 0 46.10 5.20 14 1 0 47.80 4.90 14 -1 0 58.39 5.70 -14 -1 0 50.99 5.10 14 -1 0 51.59 3.00 14 1 0 52.39 4.00 -14 2 0 86.19 6.50 14 2 0 86.49 5.60 14 -2 0 94.89 6.50 -14 -2 0 81.19 5.00 -14 -2 0 81.19 5.90 14 2 0 94.99 5.90 -14 2 0 98.89 6.20 14 -3 0 390.06 15.30 -14 -3 0 424.76 14.60 -14 3 0 422.16 15.70 -14 3 0 405.86 14.20 14 3 0 427.46 14.40 14 3 0 409.76 13.60 -14 -3 0 408.36 12.40 -14 -3 0 385.56 14.50 -14 -4 0 4.40 2.70 14 4 0 6.20 2.70 14 4 0 12.10 3.20 14 -4 0 9.00 3.40 -14 -4 0 5.40 1.90 -14 -4 0 4.10 2.80 -14 4 0 5.60 3.30 -14 4 0 5.60 2.60 -14 5 0 334.57 14.80 14 5 0 338.27 12.50 -14 5 0 370.36 13.90 14 5 0 341.87 14.20 -14 -5 0 354.66 15.00 -14 -5 0 347.77 14.00 14 -5 0 317.37 14.80 14 6 0 102.59 8.10 14 -6 0 92.59 9.60 14 6 0 91.79 6.40 -14 -6 0 74.29 8.40 -14 6 0 92.09 7.00 -14 -6 0 92.29 8.90 -14 6 0 108.39 8.70 -14 7 0 25.30 5.80 14 7 0 26.40 5.30 -14 -7 0 29.20 5.60 -14 7 0 22.30 5.00 14 -7 0 29.70 6.20 14 7 0 26.60 4.50 -14 -7 0 26.80 5.90 -14 -8 0 25.30 6.20 -14 8 0 17.70 4.50 -14 8 0 13.80 5.30 14 -8 0 25.40 6.20 -14 -8 0 29.50 6.10 14 8 0 24.50 5.50 14 8 0 17.30 4.00 -14 -9 0 -1.90 4.20 14 9 0 5.20 3.80 14 -9 0 -1.10 3.40 14 9 0 2.60 3.60 -14 9 0 1.50 3.10 -14 9 0 0.10 3.70 -14 -9 0 4.00 4.30 14 10 0 8.40 3.70 14 -10 0 8.00 5.80 14 10 0 9.50 4.40 -14 10 0 12.80 6.00 -14 10 0 4.90 3.60 -14 -10 0 4.10 5.90 -14 -10 0 3.40 5.00 14 11 0 -0.20 3.60 14 -11 0 3.90 5.20 -14 11 0 -0.20 5.10 -14 11 0 -2.60 3.40 14 11 0 3.70 4.30 -14 -11 0 4.60 5.70 14 -12 0 25.90 8.10 -14 -12 0 11.00 7.10 -14 12 0 8.60 4.90 14 12 0 18.40 5.80 -14 12 0 8.40 6.30 14 12 0 15.00 5.90 -14 -13 0 170.38 17.70 14 13 0 203.78 15.60 14 -13 0 217.88 18.30 15 0 0 0.30 1.90 -15 0 0 3.70 2.10 15 0 0 1.20 1.20 -15 0 0 0.90 1.70 15 -1 0 0.70 2.00 -15 1 0 -1.90 1.60 -15 -1 0 -0.70 0.90 -15 -1 0 -1.20 1.70 15 1 0 -0.50 1.80 15 1 0 -1.40 1.30 -15 1 0 1.10 1.70 -15 -2 0 0.80 1.60 15 2 0 -1.70 1.50 15 2 0 -3.50 1.70 15 -2 0 0.10 1.80 -15 -2 0 1.70 1.90 -15 2 0 -1.50 1.80 -15 2 0 1.60 2.30 15 3 0 -1.80 1.70 15 3 0 -0.50 1.90 15 -3 0 3.10 2.30 -15 -3 0 -0.50 2.20 -15 -3 0 2.20 1.50 -15 -3 0 -0.70 1.90 -15 3 0 -1.10 2.30 -15 3 0 -1.90 2.00 15 4 0 2.90 2.20 -15 -4 0 -0.50 1.50 -15 4 0 1.90 2.50 -15 -4 0 -1.20 2.00 15 4 0 -0.40 2.20 15 -4 0 0.70 2.40 -15 -4 0 -3.60 2.00 -15 4 0 -2.30 2.20 15 -5 0 1.30 2.70 15 5 0 -2.50 2.20 -15 5 0 1.50 2.90 -15 5 0 0.80 2.20 -15 -5 0 4.80 2.90 -15 -5 0 0.20 3.00 15 5 0 0.70 2.70 15 6 0 0.50 2.40 -15 6 0 2.10 3.20 -15 -6 0 2.50 3.10 -15 -6 0 1.20 3.00 -15 6 0 0.30 3.10 15 -6 0 1.50 3.40 15 6 0 -1.30 2.80 15 -7 0 1.90 3.10 -15 -7 0 1.00 2.80 -15 7 0 -1.70 2.90 15 7 0 0.00 2.90 -15 -7 0 -1.50 3.60 -15 7 0 -6.10 2.10 15 7 0 -2.70 2.20 -15 -8 0 0.80 3.80 -15 -8 0 -1.70 3.30 15 -8 0 -3.70 3.60 -15 8 0 0.10 2.80 -15 8 0 1.80 3.90 15 8 0 5.00 3.10 15 8 0 1.70 3.10 -15 -9 0 4.80 4.30 -15 9 0 -1.10 3.60 15 9 0 -1.00 2.00 15 -9 0 1.30 3.90 15 9 0 -5.80 2.80 -15 -9 0 8.40 5.10 -15 9 0 -1.00 4.00 -15 10 0 -3.40 3.20 -15 10 0 2.10 4.60 15 10 0 -2.40 3.70 -15 -10 0 -0.90 5.00 -15 -10 0 -6.10 4.40 15 -10 0 -4.20 3.90 15 10 0 1.50 3.90 15 -11 0 -0.80 4.80 -15 11 0 -5.00 3.10 15 11 0 -1.40 3.30 15 11 0 2.50 4.50 -15 11 0 -4.80 4.30 -15 -11 0 -7.80 3.90 -15 -12 0 -5.90 4.60 15 12 0 -5.50 3.20 15 12 0 -5.30 4.30 -15 12 0 1.90 5.00 15 -12 0 0.90 5.70 -15 12 0 -2.80 6.90 16 0 0 647.64 20.50 -16 0 0 670.33 20.40 -16 0 0 696.03 20.10 16 1 0 29.10 3.50 16 1 0 37.50 5.10 -16 1 0 16.90 3.60 -16 -1 0 20.00 4.10 -16 1 0 21.30 4.10 16 -1 0 21.90 4.30 16 -2 0 510.65 17.90 16 2 0 486.75 16.30 -16 2 0 497.45 17.50 16 2 0 468.65 15.20 -16 -2 0 500.45 17.00 -16 -2 0 499.05 15.20 -16 2 0 494.85 16.80 -16 -3 0 9.30 2.50 -16 3 0 9.50 3.50 16 3 0 10.10 3.20 16 -3 0 8.70 3.40 -16 3 0 10.80 3.40 -16 -3 0 10.90 3.40 16 4 0 17.20 3.70 -16 -4 0 9.30 3.70 16 -4 0 14.80 4.00 16 4 0 13.40 3.50 -16 -4 0 16.20 4.50 -16 4 0 19.50 4.20 -16 4 0 16.50 4.40 -16 -5 0 99.59 9.40 16 5 0 70.79 6.70 -16 5 0 79.99 7.80 16 5 0 79.99 8.00 16 -5 0 84.59 9.40 -16 5 0 73.69 8.40 -16 -5 0 77.69 7.80 -16 -6 0 283.17 14.00 -16 6 0 287.67 13.00 16 -6 0 286.77 15.20 -16 -6 0 284.77 14.60 16 6 0 289.77 11.90 16 6 0 294.07 14.20 -16 6 0 285.27 14.80 -16 7 0 68.39 8.70 16 -7 0 86.49 10.70 16 7 0 77.39 8.90 16 7 0 67.69 6.60 -16 -7 0 57.59 8.20 -16 7 0 66.39 7.60 -16 -7 0 72.09 8.60 16 -8 0 162.98 13.10 -16 8 0 143.69 11.60 -16 -8 0 156.38 11.40 -16 8 0 148.49 10.30 16 8 0 167.28 11.80 -16 -8 0 137.49 13.00 16 8 0 140.89 9.10 16 9 0 0.30 3.80 -16 -9 0 12.40 5.80 -16 9 0 9.30 5.60 16 -9 0 8.80 5.60 -16 9 0 11.90 4.10 16 9 0 12.30 4.20 -16 -9 0 13.10 5.30 16 -10 0 1.10 5.00 -16 10 0 -4.60 4.70 -16 -10 0 -2.30 4.40 -16 10 0 4.30 3.90 16 10 0 -0.60 3.50 -16 -10 0 -0.60 4.60 16 10 0 -6.70 2.80 -16 11 0 -1.70 3.50 16 11 0 4.40 4.00 -16 -11 0 -1.30 4.90 16 11 0 -0.90 4.50 16 -11 0 12.80 7.30 -16 11 0 -3.10 4.70 16 12 0 102.19 12.50 -16 -12 0 80.09 12.70 -16 12 0 82.89 10.10 16 -12 0 115.09 14.90 16 12 0 83.79 13.90 -17 0 0 6.50 2.80 -17 0 0 4.20 2.30 17 0 0 1.50 2.50 -17 -1 0 -1.40 2.10 -17 1 0 -0.20 2.10 17 -1 0 -0.20 2.10 -17 1 0 0.80 2.30 -17 -1 0 0.10 1.30 17 1 0 -1.00 2.00 -17 2 0 1.70 2.70 -17 2 0 2.80 2.70 17 -2 0 -1.50 2.10 17 2 0 -2.50 1.90 -17 -2 0 -0.70 2.30 17 2 0 0.90 1.90 -17 -2 0 1.50 1.90 17 -3 0 -3.70 2.20 -17 3 0 -4.90 1.90 -17 -3 0 1.50 1.90 -17 -3 0 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812.72 27.10 -20 1 0 845.42 26.20 -20 2 0 3.90 3.40 20 2 0 1.20 2.80 -20 2 0 1.20 3.00 -20 -2 0 -4.00 2.50 20 -2 0 -1.30 3.20 -20 3 0 3.40 3.20 20 -3 0 10.00 4.60 20 3 0 5.10 3.80 -20 -3 0 9.10 3.80 -20 3 0 7.00 3.90 -20 4 0 4.10 3.60 20 -4 0 1.40 2.80 -20 -4 0 -1.40 3.00 20 4 0 -2.50 1.40 20 4 0 2.00 3.00 -20 4 0 1.90 3.40 -20 5 0 15.20 4.90 -20 -5 0 17.70 5.00 20 5 0 25.20 5.20 20 5 0 14.50 4.30 -20 5 0 22.70 5.80 20 -5 0 27.20 6.50 -20 6 0 13.00 5.30 20 6 0 39.60 6.50 -20 6 0 24.80 5.70 -20 -6 0 25.90 6.20 20 6 0 34.80 5.80 20 -6 0 15.20 5.60 -20 7 0 99.89 10.80 -20 7 0 100.89 10.00 -20 -7 0 95.29 10.90 20 7 0 107.59 8.30 -20 -7 0 91.49 10.70 20 7 0 96.09 10.30 20 -7 0 105.89 12.40 -20 -8 0 102.89 11.70 -20 8 0 119.89 12.80 20 8 0 94.39 10.20 20 -8 0 101.09 12.50 20 8 0 109.49 8.70 -20 8 0 107.19 10.30 -20 -8 0 106.09 11.90 20 9 0 2.20 3.80 -20 -9 0 9.10 5.80 20 9 0 4.00 4.20 -20 -9 0 6.90 6.10 20 -9 0 13.80 6.70 -20 9 0 1.70 4.60 -20 9 0 12.40 6.60 20 -10 0 10.80 7.40 20 10 0 4.30 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4.40 21 9 0 -1.50 4.00 -21 -9 0 4.20 5.70 22 0 0 0.70 3.50 -22 0 0 1.20 3.10 -22 0 0 5.40 3.50 22 1 0 62.09 8.60 -22 1 0 42.70 6.20 22 -1 0 41.80 7.10 -22 -1 0 50.29 7.20 -22 1 0 69.19 8.20 22 -2 0 22.10 5.90 -22 2 0 32.40 6.40 22 2 0 23.30 5.90 -22 2 0 28.40 5.80 -22 -2 0 19.50 5.00 -22 3 0 88.19 9.90 -22 3 0 113.19 10.80 -22 -3 0 123.79 10.00 22 3 0 115.29 9.30 22 -3 0 93.79 11.40 -22 4 0 11.80 4.60 22 -4 0 14.50 5.50 -22 4 0 9.00 3.90 -22 -4 0 15.40 5.60 22 4 0 3.60 4.00 22 -5 0 330.97 18.90 -22 -5 0 371.96 17.80 -22 5 0 358.96 16.70 -22 5 0 301.37 16.50 22 5 0 352.96 16.10 -22 -6 0 35.70 7.70 -22 6 0 45.30 7.90 22 -6 0 38.30 8.40 22 6 0 65.79 8.10 -22 6 0 40.10 7.00 -22 -7 0 100.19 11.70 22 7 0 101.79 9.80 22 -7 0 117.29 14.70 -22 7 0 108.19 12.50 22 7 0 87.49 9.70 -22 7 0 76.79 9.70 -22 -8 0 8.70 5.50 22 8 0 8.10 4.90 22 8 0 16.40 5.80 22 -8 0 18.10 7.10 -22 8 0 11.80 5.90 22 9 0 1.70 4.70 22 -9 0 4.70 6.20 -22 -9 0 0.00 5.10 22 9 0 -4.50 3.90 -22 9 0 -10.10 4.30 -23 0 0 2.70 5.20 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73.29 4.50 0 -4 -1 92.59 5.30 0 -4 -1 87.89 4.50 0 -4 -1 94.89 5.30 0 -4 -1 91.09 4.30 0 -5 -1 0.00 1.50 0 -5 1 0.20 1.30 0 -5 1 0.60 1.00 0 -5 -1 0.60 1.60 0 5 -1 -0.30 1.40 0 -5 -1 4.20 2.20 0 5 1 0.20 1.40 0 -5 1 0.60 1.80 0 -5 -1 2.20 1.50 0 5 1 -0.10 1.50 0 -5 1 -1.90 1.40 0 -6 1 128.69 6.80 0 -6 -1 134.59 7.70 0 -6 1 131.69 7.30 0 -6 -1 136.09 7.70 0 6 1 129.69 6.50 0 -6 -1 127.79 6.40 0 6 -1 130.49 6.80 0 -6 -1 132.29 6.80 0 -6 1 132.69 7.30 0 6 1 144.79 7.50 0 -7 1 -1.50 1.60 0 7 -1 -0.80 1.60 0 -7 1 0.20 1.70 0 -7 1 0.70 1.50 0 -7 -1 0.20 1.80 0 7 1 2.10 1.90 0 -7 -1 -2.00 1.50 0 -7 1 -1.20 2.00 0 -7 -1 2.80 2.10 0 7 1 -2.10 1.30 0 -7 -1 -2.20 1.80 0 8 -1 83.39 6.60 0 8 1 87.09 6.50 0 -8 1 96.79 7.50 0 -8 1 97.39 6.90 0 8 1 87.39 7.00 0 8 -1 84.49 6.50 0 -8 -1 90.49 7.40 0 8 -1 85.69 6.40 0 -8 -1 92.59 8.40 0 -8 1 95.29 7.50 0 -8 -1 81.79 6.00 0 -8 -1 84.59 6.20 0 -9 -1 4.90 3.30 0 9 1 1.50 2.60 0 9 -1 -4.00 2.30 0 -9 -1 -3.00 2.60 0 -9 -1 -1.30 2.20 0 9 -1 2.90 2.30 0 -9 1 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154.68 10.40 -15 6 -2 153.78 10.70 -15 -6 -2 145.29 9.20 -15 6 2 136.39 10.20 15 6 -2 158.48 9.80 15 -6 2 144.19 10.50 -15 6 2 135.79 8.90 15 6 -2 139.69 7.80 -15 -6 -2 149.99 10.80 15 -7 -2 3.00 3.10 -15 -7 2 -1.50 3.30 -15 -7 2 0.50 3.20 15 7 2 -1.70 2.90 -15 7 -2 1.30 3.10 -15 7 -2 -3.70 2.20 15 7 2 2.10 2.70 15 -7 2 -0.90 3.20 -15 7 2 1.40 2.70 15 7 -2 2.10 2.70 -15 -7 -2 2.00 4.00 15 7 -2 0.70 2.70 -15 7 2 -2.50 2.90 -15 -7 -2 1.90 3.10 15 -8 -2 142.69 14.20 -15 -8 2 116.79 11.80 15 8 2 120.89 8.70 -15 -8 2 128.69 12.20 -15 8 -2 113.99 11.80 -15 8 -2 118.89 9.10 15 8 2 107.59 10.70 -15 -8 -2 123.99 9.80 -15 -8 -2 109.69 11.40 -15 8 2 101.09 11.00 15 8 -2 124.69 8.10 -15 8 2 113.79 8.70 15 8 -2 125.29 10.00 15 -8 2 131.79 13.00 -15 -9 2 16.50 5.60 -15 -9 2 10.80 5.20 -15 9 -2 17.50 5.10 15 9 2 10.30 4.00 15 -9 -2 12.40 5.70 -15 9 -2 15.00 5.70 15 9 2 14.90 5.10 -15 -9 -2 6.30 4.90 -15 -9 -2 14.40 6.00 15 9 -2 10.50 4.50 -15 9 2 5.60 4.00 15 -9 2 17.60 5.60 15 9 -2 7.80 3.70 -15 9 2 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3 -4 63.89 4.90 -11 -3 -4 68.89 4.50 11 -3 4 64.79 5.10 -11 -4 4 27.50 4.60 -11 4 -4 26.70 4.50 11 -4 -4 27.80 3.10 -11 -4 4 20.10 3.30 11 -4 -4 25.20 4.50 11 4 4 22.90 3.50 -11 4 -4 25.40 4.00 -11 -4 -4 31.80 3.30 11 4 -4 23.40 3.70 11 -4 4 31.30 4.30 11 -4 4 22.50 4.60 -11 4 4 25.90 3.70 -11 -4 -4 23.90 4.30 -11 -4 -4 15.70 2.90 11 4 -4 37.40 3.80 -11 4 4 25.40 4.20 11 5 4 195.78 9.10 -11 -5 4 193.78 8.60 -11 -5 4 190.98 10.10 11 -5 -4 191.88 8.00 -11 5 -4 192.28 10.50 11 -5 -4 194.28 10.90 -11 5 -4 196.58 9.50 11 -5 4 194.38 9.80 -11 -5 -4 192.38 10.80 -11 5 4 191.68 8.60 11 5 -4 204.48 9.80 -11 5 4 175.28 9.60 11 5 -4 190.18 7.70 11 -5 4 188.48 11.00 -11 -6 4 169.48 10.10 11 6 4 170.48 9.00 11 -6 -4 173.88 11.00 11 -6 -4 146.99 9.50 -11 -6 4 164.58 9.80 -11 6 -4 176.48 10.60 -11 6 -4 166.48 9.20 -11 -6 4 164.58 8.50 -11 6 4 163.98 8.10 11 6 -4 149.49 9.00 -11 -6 -4 140.09 10.10 11 -6 4 165.98 9.90 -11 6 4 179.38 10.00 11 6 -4 164.38 7.30 -11 -6 -4 172.68 8.70 11 -6 4 158.18 10.70 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17.30 6.30 11 10 -4 29.10 6.30 -11 -10 -4 29.50 7.20 -11 10 4 22.20 5.80 11 -10 4 19.70 6.00 11 11 4 16.40 5.00 -11 11 -4 8.70 5.50 -11 11 -4 16.30 5.00 -11 -11 4 8.90 5.70 11 -11 -4 10.40 5.90 11 11 4 13.60 4.50 -11 -11 4 2.00 4.20 -11 11 4 2.70 4.80 11 11 -4 6.30 4.50 -11 -11 -4 10.00 5.80 11 -11 4 9.60 5.10 11 -11 4 19.80 6.10 -11 -12 4 -0.90 4.80 -11 12 -4 14.00 4.90 11 12 4 7.30 5.20 -11 12 -4 10.30 6.10 11 12 4 12.90 5.50 11 -12 -4 4.20 5.60 -11 -12 4 8.90 5.80 11 12 -4 10.30 5.00 -11 12 4 13.20 6.00 -11 -12 -4 15.50 6.00 11 -12 4 10.00 6.10 -11 -13 4 34.60 8.80 11 -13 -4 24.90 8.20 -11 -13 4 30.20 8.30 11 13 4 13.90 6.80 -11 13 -4 20.00 6.20 11 13 4 32.40 7.20 -11 13 -4 32.60 8.20 11 -13 4 38.40 9.10 11 13 -4 29.30 6.90 -11 -13 -4 23.80 7.90 -11 13 4 17.20 6.80 -12 0 -4 103.69 5.80 -12 0 4 109.79 6.20 12 0 -4 102.99 4.90 12 0 -4 107.49 6.40 -12 0 4 109.69 6.40 12 0 4 113.69 5.90 12 0 4 117.49 5.10 -12 0 -4 106.49 5.20 -12 0 -4 109.49 6.10 12 -1 -4 525.95 14.10 -12 -1 4 517.35 16.40 -12 -1 4 552.64 15.90 12 1 4 550.34 15.90 12 -1 -4 549.85 17.20 -12 1 -4 543.05 16.80 12 1 4 537.35 15.30 -12 1 -4 545.95 16.30 -12 1 4 568.34 16.70 -12 -1 -4 553.24 15.90 12 -1 4 548.35 16.20 -12 -1 -4 546.55 15.70 -12 -1 -4 568.14 15.40 12 1 -4 524.45 16.10 12 -1 4 547.45 12.90 -12 1 4 548.75 16.30 -12 -2 4 14.30 2.70 12 -2 -4 11.80 2.00 12 2 4 11.80 2.40 12 2 4 19.30 3.20 -12 2 -4 11.80 3.00 -12 2 -4 12.80 2.80 -12 -2 4 10.00 2.80 12 -2 -4 16.00 3.30 -12 2 4 16.50 3.10 -12 -2 -4 13.60 2.20 -12 -2 -4 16.20 3.20 12 -2 4 13.70 3.00 -12 -2 -4 9.60 2.40 12 2 -4 11.20 2.50 12 -2 4 19.30 4.00 12 2 -4 12.40 2.70 -12 2 4 16.00 3.40 -12 3 -4 76.49 5.60 -12 3 -4 86.59 6.50 -12 -3 4 90.29 6.50 12 -3 -4 86.09 4.50 -12 -3 4 71.69 4.90 12 -3 -4 83.09 6.60 12 3 4 91.89 5.80 12 -3 4 92.09 7.00 -12 -3 -4 85.59 5.30 12 3 -4 75.29 5.40 -12 -3 -4 97.99 6.80 -12 -3 -4 91.29 4.00 -12 3 4 93.19 5.80 -12 3 4 96.29 6.70 12 3 -4 79.29 5.10 12 -3 4 80.49 5.90 -12 4 -4 11.40 3.80 -12 -4 4 3.80 3.00 12 -4 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18.80 12 -7 4 435.96 18.80 -12 -7 -4 397.76 15.10 12 7 -4 410.96 13.50 -12 7 4 393.16 14.40 12 7 -4 395.66 16.40 12 -7 4 379.26 16.80 -12 7 4 404.86 17.00 12 8 4 61.09 8.00 -12 -8 4 52.39 7.80 12 -8 -4 49.10 8.40 12 8 4 53.99 6.60 -12 8 -4 54.09 7.20 -12 8 -4 36.30 7.10 -12 -8 4 51.89 7.30 -12 8 4 45.70 5.80 12 -8 4 56.39 8.70 -12 8 4 44.90 6.80 -12 -8 -4 45.00 7.80 -12 -8 -4 65.79 7.50 12 8 -4 39.20 5.90 12 -8 4 61.69 8.00 12 8 -4 44.20 4.80 12 -9 -4 2.20 4.10 12 9 4 3.20 3.90 -12 -9 4 4.70 4.30 12 9 4 5.60 3.50 -12 -9 4 8.40 4.90 -12 9 -4 3.00 3.80 -12 9 -4 6.50 4.10 12 9 -4 2.50 2.90 12 -9 4 2.20 3.20 12 9 -4 1.80 2.50 -12 -9 -4 9.80 5.00 -12 9 4 3.60 3.30 -12 9 4 2.00 4.40 12 -9 4 4.10 3.90 -12 10 -4 12.90 4.50 -12 -10 4 2.20 4.50 12 10 4 -1.60 3.40 12 -10 -4 -0.40 4.60 12 10 4 6.50 4.10 -12 10 -4 2.70 4.70 -12 -10 4 5.60 4.90 -12 -10 -4 10.90 5.80 -12 10 4 0.70 4.00 12 10 -4 3.60 3.30 12 -10 4 0.20 4.40 12 -10 4 6.80 5.20 -12 10 4 10.10 6.10 -12 -11 4 -4.00 3.70 12 -11 -4 2.80 4.40 -12 -11 4 -1.70 4.80 12 11 4 -2.10 3.80 12 11 4 -0.30 4.60 -12 11 -4 2.40 4.00 -12 11 -4 2.70 5.50 -12 11 4 2.80 4.70 -12 -11 -4 -5.40 5.00 12 -11 4 2.30 4.90 12 -11 4 2.60 4.90 12 11 -4 1.10 3.70 -12 12 -4 10.10 4.90 -12 -12 4 7.60 6.20 -12 -12 4 12.10 5.60 12 12 4 1.90 4.20 12 12 4 14.20 5.10 -12 12 -4 1.80 5.00 12 -12 -4 5.80 6.40 12 -12 4 10.50 6.70 -12 -12 -4 11.50 7.80 12 12 -4 11.00 5.40 -12 12 4 -2.80 4.70 -12 -13 4 20.30 8.80 -12 -13 4 12.30 6.30 12 13 4 16.40 6.40 12 -13 -4 15.50 6.90 -12 13 -4 9.70 5.40 12 13 4 18.90 6.10 -12 -13 -4 14.60 8.30 12 -13 4 33.30 14.20 -12 13 4 18.80 7.60 12 13 -4 15.10 6.60 -13 0 4 44.60 4.80 -13 0 4 37.00 4.70 13 0 4 36.20 4.20 -13 0 -4 39.20 4.50 13 0 4 35.20 3.30 13 0 -4 39.80 4.70 13 0 -4 42.60 3.90 -13 0 -4 46.30 4.00 -13 0 -4 49.20 4.90 13 1 4 94.19 5.70 -13 1 -4 89.49 6.10 13 1 4 91.09 5.30 -13 1 -4 89.89 5.90 -13 -1 4 88.89 6.10 13 -1 -4 89.29 4.50 13 -1 -4 90.39 6.50 -13 -1 4 92.19 5.60 -13 -1 -4 91.29 5.70 -13 1 4 91.89 6.10 -13 1 4 100.19 6.20 -13 -1 -4 83.69 5.20 13 1 -4 93.59 6.00 -13 -1 -4 93.79 5.70 13 -1 4 73.09 5.50 -13 -2 4 66.19 4.70 13 2 4 59.09 4.60 -13 -2 4 61.69 6.00 13 -2 -4 65.59 3.90 13 2 4 76.39 5.50 -13 2 -4 65.69 6.40 -13 2 -4 65.79 5.20 13 -2 -4 71.59 7.10 13 2 -4 65.49 4.90 -13 2 4 68.79 5.60 13 2 -4 72.79 4.90 13 -2 4 67.19 5.20 -13 -2 -4 67.99 5.00 -13 -2 -4 72.29 4.20 -13 -2 -4 57.99 5.50 -13 2 4 73.79 5.30 -13 -3 4 23.10 3.30 13 -3 -4 17.60 2.50 13 3 4 18.00 3.20 -13 -3 4 26.60 4.60 -13 3 -4 18.70 3.70 -13 3 -4 26.70 4.70 13 -3 -4 24.30 4.40 13 -3 4 23.70 4.50 -13 3 4 18.50 3.40 -13 3 4 18.20 3.70 13 3 -4 24.10 3.60 -13 -3 -4 22.90 2.60 -13 -3 -4 38.10 4.50 13 3 -4 16.50 3.10 -13 -3 -4 21.20 4.00 13 -3 4 19.00 3.70 -13 4 -4 240.08 11.90 13 -4 -4 243.68 12.40 -13 -4 4 251.27 9.90 -13 4 -4 243.78 10.80 -13 -4 4 255.47 11.70 13 4 4 238.08 11.30 13 4 4 231.28 10.00 13 4 -4 241.48 10.60 -13 -4 -4 244.38 11.90 13 4 -4 255.27 9.80 13 -4 4 247.38 11.30 -13 4 4 259.17 10.40 13 -4 4 252.87 12.60 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15.20 6.20 -13 -12 4 18.10 7.20 -13 12 -4 13.00 5.20 -13 12 -4 11.70 6.50 13 -12 -4 10.30 7.20 -13 -12 4 1.70 5.00 13 -12 4 1.00 5.10 13 12 -4 18.50 6.00 -13 -12 -4 14.60 7.00 -13 12 4 1.40 5.50 13 13 4 2.70 4.60 -13 -13 4 -5.50 4.70 13 -13 -4 -3.60 5.30 13 13 4 -2.70 5.60 -13 13 -4 -5.50 3.50 -13 -13 -4 -6.20 5.50 13 13 -4 -1.70 4.40 -13 13 4 0.50 6.90 14 0 -4 222.48 10.20 -14 0 4 223.68 9.80 -14 0 4 220.48 9.40 14 0 -4 216.88 7.90 -14 0 -4 215.48 9.40 -14 0 -4 213.98 9.30 14 0 4 204.38 9.10 14 0 4 229.98 8.70 -14 1 -4 283.37 11.30 14 1 4 271.47 9.80 14 1 4 273.77 10.70 -14 1 -4 280.47 11.00 14 -1 -4 269.87 11.80 -14 -1 4 277.17 10.60 -14 -1 4 278.37 11.40 14 -1 -4 281.67 9.00 -14 -1 -4 282.77 10.30 -14 -1 -4 277.27 10.80 -14 1 4 259.17 11.00 -14 -1 -4 276.57 10.20 -14 1 4 276.37 11.10 14 1 -4 271.27 11.00 14 -1 4 288.87 11.20 14 2 4 297.77 11.20 -14 -2 4 312.27 12.50 -14 2 -4 297.27 12.60 -14 2 -4 313.77 12.00 14 -2 -4 313.27 9.60 -14 -2 4 296.17 11.00 14 2 4 313.77 11.50 14 -2 -4 299.57 13.10 -14 2 4 305.57 12.00 14 -2 4 300.77 12.00 14 2 -4 306.67 10.90 -14 -2 -4 319.37 10.20 -14 -2 -4 301.37 11.40 -14 -2 -4 322.57 12.00 -14 2 4 307.57 12.50 14 2 -4 297.07 11.40 14 3 4 -1.60 1.90 14 -3 -4 0.10 2.40 -14 -3 4 -3.00 1.30 14 3 4 -1.60 1.70 -14 3 -4 -1.60 1.90 14 -3 -4 4.40 2.30 -14 -3 4 -0.30 2.00 -14 3 -4 5.60 2.70 -14 -3 -4 -1.80 2.30 -14 3 4 -2.30 2.20 14 3 -4 1.60 2.10 14 -3 4 -0.50 2.10 -14 3 4 4.40 2.60 14 3 -4 -0.20 1.90 -14 -3 -4 1.00 1.90 14 -4 -4 321.87 14.90 14 4 4 338.97 13.80 -14 -4 4 341.97 14.10 -14 -4 4 335.37 12.10 14 4 4 309.97 12.10 -14 4 -4 322.27 14.30 -14 4 -4 341.27 13.50 -14 4 4 323.57 13.70 -14 4 4 347.67 12.90 -14 -4 -4 343.37 12.70 14 4 -4 327.07 11.80 -14 -4 -4 311.47 13.90 14 -4 4 324.37 13.60 14 4 -4 334.07 13.00 -14 5 -4 81.59 8.60 -14 -5 4 69.19 5.50 -14 5 -4 76.19 7.60 14 5 4 86.29 8.40 -14 -5 4 64.69 7.60 14 -5 -4 71.09 8.60 14 5 4 80.89 6.20 14 -5 4 69.99 7.50 14 5 -4 75.39 5.60 -14 -5 -4 68.99 6.90 14 -5 4 73.99 8.70 14 5 -4 70.79 6.80 -14 5 4 63.29 7.40 -14 5 4 76.59 7.10 -14 -5 -4 73.99 8.30 -14 -6 4 41.00 5.40 -14 -6 4 52.29 7.30 14 -6 -4 48.90 7.70 14 6 4 41.30 5.40 14 6 4 54.79 6.90 -14 6 -4 51.49 7.30 -14 6 -4 33.60 5.80 14 -6 4 49.60 6.80 -14 6 4 43.20 6.60 14 6 -4 44.70 4.70 -14 -6 -4 41.50 6.80 14 6 -4 33.70 5.40 14 -6 4 52.29 8.10 -14 -6 -4 44.80 6.00 -14 6 4 47.90 5.70 -14 7 -4 26.10 4.90 -14 7 -4 18.40 5.00 14 -7 -4 25.50 6.00 14 7 4 20.10 4.40 14 7 4 30.50 6.00 -14 -7 4 27.30 6.20 14 7 -4 28.50 5.70 -14 -7 -4 37.00 7.20 14 -7 4 21.30 5.00 -14 7 4 13.30 4.00 14 7 -4 20.50 3.70 -14 7 4 25.60 5.50 14 -7 4 27.70 6.80 -14 -8 4 6.50 4.40 -14 -8 4 11.50 5.00 -14 8 -4 2.00 3.30 14 8 4 9.90 4.20 14 8 4 0.50 3.70 -14 8 -4 3.10 3.50 14 -8 -4 -1.50 3.50 14 -8 4 4.90 4.80 -14 -8 -4 8.10 4.00 14 -8 4 11.60 4.60 -14 -8 -4 7.30 5.10 -14 8 4 13.60 4.00 14 8 -4 12.00 4.30 14 8 -4 3.90 2.50 -14 8 4 7.30 4.10 14 9 4 10.90 4.80 -14 -9 4 12.30 5.30 14 9 4 8.70 4.00 -14 -9 4 8.20 5.10 -14 9 -4 3.80 3.70 14 -9 -4 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50.29 5.90 -16 3 4 42.00 5.80 16 3 -4 43.50 5.00 -16 -3 -4 39.90 5.60 -16 3 4 40.60 5.60 16 3 -4 42.00 5.30 -16 4 -4 5.50 3.50 16 4 4 6.60 2.80 16 -4 -4 2.70 3.30 -16 -4 4 10.10 3.10 -16 4 -4 10.90 3.40 -16 -4 4 9.20 3.60 16 4 4 7.50 3.20 16 4 -4 9.00 3.10 16 4 -4 6.50 2.80 -16 4 4 6.90 3.20 -16 -4 -4 6.80 3.20 -16 4 4 8.80 3.60 16 -4 4 3.70 3.30 -16 -4 -4 7.50 3.70 -16 5 -4 236.78 13.10 16 5 4 239.48 12.20 -16 -5 4 218.18 10.20 -16 5 -4 218.78 11.50 16 -5 -4 215.08 13.30 -16 -5 4 221.98 12.30 16 5 4 208.38 10.30 -16 5 4 209.28 12.00 16 5 -4 214.28 10.10 -16 -5 -4 218.08 12.40 16 5 -4 237.18 11.40 -16 5 4 233.88 11.00 -16 -5 -4 211.28 10.80 16 -5 4 217.28 12.30 -16 6 -4 6.80 4.20 16 -6 -4 -0.50 3.60 -16 -6 4 3.40 3.50 16 6 4 4.50 3.60 16 6 4 -4.40 2.70 -16 6 -4 -2.20 2.80 16 -6 4 4.30 3.30 -16 -6 -4 1.10 3.10 -16 -6 -4 5.20 4.50 16 6 -4 0.20 2.30 16 6 -4 2.90 2.90 -16 6 4 -0.60 2.70 -16 6 4 -0.40 3.40 -16 7 -4 -7.70 2.20 16 -7 -4 -0.50 4.00 16 7 4 1.20 3.00 16 7 4 1.10 2.70 -16 -7 4 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25.70 3.60 9 2 10 32.30 3.90 9 2 -10 29.60 3.50 -9 -2 -10 30.30 4.50 9 -2 10 34.30 3.50 -9 -2 -10 31.10 3.40 -9 2 10 31.70 4.00 -9 -2 -10 32.20 3.50 9 2 -10 25.70 3.30 9 -2 10 20.20 4.20 -9 2 10 26.20 4.00 -9 -3 10 267.47 12.10 -9 3 -10 270.67 11.10 9 3 10 246.98 10.30 -9 -3 10 265.47 11.30 9 -3 -10 251.67 12.30 9 -3 -10 261.07 10.30 9 3 -10 257.97 9.10 9 -3 10 271.47 11.70 -9 -3 -10 258.97 11.90 9 -3 10 263.87 9.40 9 -3 10 272.67 12.60 9 3 -10 254.37 10.00 -9 -3 -10 270.77 8.60 -9 3 10 257.57 10.90 -9 3 10 247.58 9.40 -9 -4 10 333.77 14.30 9 -4 -10 306.47 14.30 -9 -4 10 317.37 13.30 9 -4 -10 307.27 12.10 9 4 10 328.07 12.70 -9 4 -10 342.87 13.30 -9 -4 -10 298.07 9.40 -9 4 10 325.57 12.60 -9 4 10 325.67 10.70 9 -4 10 304.37 10.90 -9 -4 -10 287.97 13.50 9 4 -10 319.27 11.80 9 -4 10 324.87 13.60 9 4 -10 298.27 9.80 9 -4 10 312.37 14.70 9 -5 -10 481.75 16.10 9 5 10 425.76 15.90 9 -5 -10 398.56 17.70 -9 5 -10 440.56 16.40 -9 -5 10 402.96 17.40 -9 -5 10 442.46 16.80 9 -5 10 424.56 14.10 9 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-9 9 10 49.30 6.90 9 9 -10 50.49 6.90 -9 -9 -10 48.90 8.50 9 -9 10 47.10 7.60 9 10 10 6.10 4.60 -9 10 -10 5.80 4.30 -9 -10 10 6.80 5.20 -9 -10 10 2.80 4.50 -9 10 -10 0.90 4.10 9 -10 -10 0.80 4.30 9 -10 -10 5.00 5.10 9 -10 10 4.70 4.90 9 10 -10 0.70 3.60 -9 -10 -10 4.40 5.00 -9 10 10 7.00 4.40 9 -10 10 6.50 4.90 -9 11 -10 251.87 16.50 -9 11 -10 222.98 14.70 -9 -11 10 290.67 17.50 9 -11 -10 242.88 17.40 9 11 10 262.77 15.50 9 11 -10 255.17 14.30 -9 -11 -10 256.77 18.40 -9 11 10 226.48 15.70 9 -11 10 262.37 16.50 9 -11 10 226.48 16.90 -9 12 -10 0.40 5.80 -9 12 -10 0.40 4.40 9 12 10 3.10 5.70 9 -12 -10 5.60 5.70 -9 -12 10 9.90 6.40 -9 -12 -10 -6.50 5.40 9 12 -10 1.30 4.20 9 -12 10 1.70 5.10 9 -12 10 -1.10 4.60 -9 13 -10 85.99 11.10 9 -13 -10 117.79 15.70 9 13 10 128.19 14.00 -9 -13 10 100.59 13.50 9 -13 10 92.89 12.50 -9 -13 -10 117.19 15.70 9 13 -10 139.79 13.10 -10 0 10 13.80 3.20 -10 0 -10 16.80 3.60 -10 0 10 7.10 2.50 10 0 10 15.00 2.70 -10 0 -10 13.90 2.70 10 0 10 9.70 3.10 -10 0 -10 16.20 3.00 10 0 -10 10.20 3.00 10 0 -10 10.00 2.40 10 1 10 3.50 2.10 10 -1 -10 0.90 1.50 10 -1 -10 3.90 2.40 -10 -1 10 1.50 2.30 -10 1 -10 2.30 2.20 10 1 10 3.40 2.00 -10 1 -10 5.40 2.30 -10 -1 10 5.80 2.40 -10 1 10 9.20 2.70 10 1 -10 5.00 2.10 -10 -1 -10 4.80 2.20 10 1 -10 4.70 2.00 -10 -1 -10 2.10 1.70 10 -1 10 3.40 2.60 -10 -1 -10 4.20 2.20 10 -1 10 4.30 1.80 -10 1 10 2.80 2.50 10 2 10 3.30 2.30 10 2 10 1.30 1.80 -10 -2 10 -0.80 2.50 10 -2 -10 -0.10 2.10 10 -2 -10 3.10 1.80 -10 -2 10 2.80 2.20 -10 2 -10 0.80 2.00 -10 -2 -10 4.30 1.80 10 -2 10 0.50 1.00 -10 2 10 2.70 2.40 -10 2 10 -1.10 1.90 10 2 -10 2.30 1.80 10 -2 10 1.40 2.60 -10 -2 -10 -0.10 2.00 10 2 -10 5.10 2.10 -10 -2 -10 1.30 1.80 -10 -3 10 25.00 5.20 10 -3 -10 22.00 4.60 -10 3 -10 19.80 3.80 10 3 10 19.60 3.60 -10 -3 10 12.50 3.70 10 -3 -10 13.60 3.10 10 3 -10 20.60 3.00 -10 -3 -10 12.90 3.40 10 -3 10 13.40 2.90 -10 3 10 15.20 3.10 10 3 -10 19.20 3.40 -10 3 10 14.60 3.70 -10 -3 -10 15.30 2.50 10 -3 10 10.80 4.10 -10 -4 10 52.79 6.00 10 -4 -10 61.49 7.70 -10 -4 10 43.40 6.60 10 4 10 62.39 6.30 -10 4 -10 48.60 5.90 10 -4 -10 42.60 5.00 -10 4 10 40.40 5.20 -10 4 10 39.30 4.20 10 4 -10 52.19 5.40 10 4 -10 49.50 4.00 10 -4 10 42.80 5.80 10 -4 10 51.99 7.30 -10 -4 -10 51.49 3.80 10 -4 10 48.10 4.90 -10 -4 -10 53.19 7.00 -10 5 -10 14.30 4.20 -10 -5 10 22.00 4.90 10 -5 -10 26.40 4.70 -10 5 -10 22.10 4.50 -10 -5 10 21.90 5.40 10 -5 -10 22.10 5.10 10 5 10 16.40 4.30 10 -5 10 24.20 3.80 -10 -5 -10 20.70 4.60 -10 5 10 19.00 3.40 10 5 -10 21.80 3.80 -10 5 10 28.30 4.80 10 -5 10 18.70 4.90 10 -5 10 27.80 5.70 -10 6 -10 -0.50 2.60 10 6 10 -3.50 2.70 -10 -6 10 -3.20 2.60 -10 -6 10 -1.90 3.10 -10 6 -10 2.70 3.10 10 -6 -10 -0.50 2.30 10 -6 -10 1.30 3.50 -10 -6 -10 2.40 4.00 10 -6 10 -3.10 3.50 10 -6 10 -1.00 2.30 10 -6 10 1.30 3.70 10 6 -10 2.60 2.80 -10 6 10 2.70 3.30 10 -7 -10 28.20 6.90 -10 -7 10 24.80 6.40 -10 -7 10 30.00 6.30 10 7 10 17.20 5.00 -10 7 -10 27.10 5.90 10 -7 -10 26.70 5.20 -10 7 -10 15.80 4.50 -10 7 10 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60.89 9.70 10 -11 10 49.90 9.70 -10 12 -10 23.90 6.50 10 12 10 20.00 7.30 -10 12 -10 21.10 8.20 10 -12 -10 32.00 8.70 -10 -12 10 19.70 7.30 -10 -12 -10 13.30 7.80 10 -12 10 14.30 6.20 10 12 -10 13.50 5.30 10 -12 10 26.20 8.60 10 -13 -10 8.40 7.40 -10 13 -10 -0.10 5.20 -10 -13 10 -1.90 5.20 10 13 10 9.70 6.70 10 13 -10 -0.10 4.30 -10 -13 -10 2.60 6.40 10 -13 10 -3.30 5.40 11 0 -10 351.86 13.40 -11 0 -10 335.47 12.00 11 0 10 362.76 11.80 11 0 10 357.06 13.30 -11 0 10 346.37 13.20 -11 0 10 350.56 13.20 -11 0 -10 369.76 12.30 11 0 -10 344.27 11.90 -11 1 -10 5.50 2.30 -11 -1 10 6.20 2.70 11 -1 -10 4.20 1.90 11 -1 -10 7.90 3.10 11 1 10 7.70 2.50 -11 -1 10 10.30 3.70 -11 1 -10 2.20 2.00 11 1 10 7.40 2.70 -11 -1 -10 5.10 2.40 -11 1 10 3.70 2.50 -11 -1 -10 0.20 0.90 11 -1 10 5.20 2.90 -11 -1 -10 8.60 2.80 11 1 -10 1.70 1.90 -11 1 10 5.00 2.40 11 1 -10 6.50 2.40 11 -1 10 6.10 2.20 -11 -2 10 1.70 2.20 11 2 10 -3.10 1.30 -11 2 -10 2.00 2.10 -11 -2 10 -0.70 3.00 11 -2 -10 0.40 1.60 -11 2 -10 2.10 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46.30 5.30 -13 -3 -10 51.09 6.40 -13 3 10 49.70 6.10 -13 -3 -10 49.60 5.10 -13 -4 10 -1.90 3.50 13 4 10 2.90 2.60 -13 -4 10 3.10 3.00 -13 4 -10 1.20 3.70 13 -4 -10 0.50 2.70 -13 4 -10 6.80 2.90 13 4 -10 2.30 2.70 13 4 -10 1.70 2.20 -13 4 10 -0.20 3.10 13 -4 10 -2.90 3.20 -13 4 10 -0.70 2.40 -13 -4 -10 1.60 3.40 13 -4 10 1.70 1.70 -13 -4 -10 0.70 1.80 -13 5 -10 126.79 8.90 13 5 10 116.79 8.10 13 -5 -10 114.59 11.40 13 -5 -10 123.59 8.10 -13 5 -10 115.29 11.20 -13 -5 10 115.19 8.90 -13 -5 10 111.29 10.80 -13 5 10 127.29 7.70 13 -5 10 104.39 10.60 -13 -5 -10 115.89 9.50 13 5 -10 112.09 7.90 13 -5 10 117.89 7.80 -13 5 10 102.49 8.30 13 6 10 157.28 9.60 -13 -6 10 150.58 11.30 -13 -6 10 129.99 9.70 13 -6 -10 146.99 12.00 13 -6 -10 142.09 9.20 -13 6 -10 148.79 10.10 -13 6 -10 140.19 11.00 -13 -6 -10 151.08 11.60 13 6 -10 152.68 9.20 -13 6 10 136.49 8.20 -13 6 10 152.88 10.30 13 -6 10 133.59 9.10 13 -6 10 150.28 12.20 13 -7 -10 -1.50 4.50 -13 7 -10 4.40 3.10 -13 -7 10 2.70 3.60 13 7 10 6.30 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5.00 2.70 -14 3 10 2.30 2.90 14 -3 10 2.90 3.70 -14 -3 -10 4.80 2.30 14 4 10 9.40 3.50 -14 4 -10 2.80 3.60 -14 -4 10 5.10 3.80 -14 -4 10 7.40 3.50 -14 4 -10 5.40 3.10 14 -4 -10 8.10 3.10 14 -4 -10 13.00 5.10 14 -4 10 3.30 4.80 -14 4 10 6.60 3.60 -14 -4 -10 8.20 2.70 -14 -4 -10 2.70 3.00 -14 4 10 3.10 2.80 14 4 -10 4.60 2.50 14 4 -10 5.70 3.10 14 -4 10 3.60 2.70 14 -5 -10 154.28 11.80 14 5 10 158.78 9.80 -14 5 -10 157.08 11.00 -14 -5 10 159.08 10.20 14 -5 -10 157.88 9.30 -14 -5 10 176.88 12.20 -14 5 -10 157.98 9.90 14 -5 10 152.38 11.90 -14 5 10 154.58 10.50 14 5 -10 176.58 9.60 -14 -5 -10 162.98 12.00 -14 5 10 174.88 9.20 -14 6 -10 11.90 4.20 -14 -6 10 17.50 5.10 14 -6 -10 8.00 4.80 -14 -6 10 24.20 6.30 14 6 10 20.10 4.90 -14 6 -10 22.10 5.10 14 6 -10 19.50 4.40 -14 -6 -10 3.60 3.70 14 -6 10 18.50 4.60 -14 6 10 10.50 4.40 -14 6 10 16.70 4.30 14 -6 10 6.70 4.90 -14 -7 10 32.00 6.40 -14 7 -10 24.10 5.70 14 7 10 23.60 5.50 -14 -7 10 32.40 7.00 14 -7 -10 35.00 7.60 -14 7 -10 38.30 7.10 -14 -7 -10 21.30 6.30 14 -7 10 25.40 7.30 14 7 -10 34.30 5.60 -14 7 10 27.60 6.20 -14 8 -10 35.80 7.30 14 -8 -10 45.20 9.30 -14 -8 10 46.30 7.90 -14 8 -10 45.40 7.80 14 8 10 42.70 7.60 -14 -8 10 30.30 7.20 -14 8 10 27.60 6.20 14 8 -10 27.20 5.10 -14 -8 -10 21.60 6.50 14 -8 10 30.30 7.40 -14 -9 10 31.80 7.90 14 9 10 28.10 6.60 14 -9 -10 30.20 9.10 -14 9 -10 31.10 6.30 -14 9 -10 33.20 7.50 -14 -9 -10 48.50 9.40 -14 9 10 33.20 7.00 14 -9 10 29.10 8.70 14 9 -10 30.80 6.00 -14 10 -10 20.70 6.20 14 10 10 7.10 5.40 -14 10 -10 10.20 4.80 14 -10 -10 8.50 6.20 -14 -10 10 9.80 6.40 14 10 -10 11.50 4.50 -14 10 10 14.50 5.70 -14 -10 -10 15.60 6.80 14 -10 10 13.60 6.20 14 11 10 6.80 5.80 -14 -11 10 4.70 5.30 -14 11 -10 4.40 5.20 14 -11 -10 9.60 7.10 14 11 -10 1.30 4.10 -14 -11 -10 14.30 7.30 -14 11 10 -0.50 5.20 14 -12 -10 21.60 8.80 15 0 -10 100.99 8.20 -15 0 10 116.89 8.40 -15 0 10 117.59 8.90 15 0 10 104.09 7.00 15 0 10 116.29 8.30 -15 0 -10 116.89 7.60 15 0 -10 105.69 6.70 -15 0 -10 99.49 7.30 -15 1 -10 49.60 6.80 -15 -1 10 39.10 6.40 -15 1 -10 47.00 6.10 -15 -1 10 40.90 5.60 15 -1 -10 44.20 5.20 15 -1 -10 51.69 6.90 15 1 10 32.00 4.90 15 -1 10 33.40 5.60 -15 -1 -10 37.60 5.10 -15 1 10 31.50 4.90 15 -1 10 39.40 5.10 15 1 -10 36.60 4.60 15 1 -10 38.20 5.40 -15 1 10 44.80 6.30 -15 -2 10 242.98 11.80 -15 2 -10 228.78 11.00 -15 -2 10 238.88 12.90 -15 2 -10 219.18 11.80 15 2 10 232.38 10.40 15 -2 -10 229.28 12.70 15 2 -10 232.28 10.20 -15 2 10 217.28 11.20 15 2 -10 211.58 10.70 -15 2 10 221.48 11.00 15 -2 10 211.58 12.20 15 -2 10 214.08 10.40 -15 -2 -10 228.28 10.00 -15 -3 10 152.48 9.50 -15 3 -10 131.09 8.80 -15 -3 10 148.89 10.50 -15 3 -10 137.89 9.80 15 -3 -10 167.98 11.20 15 -3 -10 142.89 8.10 15 3 10 134.79 8.20 15 -3 10 155.38 8.90 -15 -3 -10 138.89 9.70 -15 3 10 147.19 9.60 -15 3 10 141.09 8.70 15 3 -10 149.99 8.50 -15 -3 -10 152.08 7.90 15 3 -10 137.29 8.40 15 -3 10 141.59 10.80 -15 -4 10 45.20 7.10 -15 4 -10 63.89 7.80 15 -4 -10 70.19 6.70 15 4 10 50.79 6.00 15 -4 -10 52.59 8.10 -15 4 -10 72.79 9.10 -15 -4 10 66.29 7.70 -15 -4 -10 68.39 7.10 -15 4 10 66.89 6.90 -15 4 10 62.89 7.50 -15 -4 -10 65.49 7.90 15 4 -10 69.29 6.60 15 -4 10 65.79 9.00 15 -4 10 66.89 7.00 15 4 -10 80.79 7.60 -15 5 -10 259.27 14.50 -15 5 -10 270.97 13.60 -15 -5 10 263.17 15.10 15 5 10 280.67 12.70 -15 -5 10 272.97 13.50 15 -5 -10 278.67 16.30 15 5 -10 280.67 12.50 -15 -5 -10 306.67 15.50 15 -5 10 271.67 15.80 -15 5 10 269.17 12.00 15 -5 10 277.67 13.10 -15 5 10 268.87 13.60 -15 6 -10 35.30 6.10 -15 -6 10 33.40 6.20 -15 -6 10 33.20 7.00 15 -6 -10 22.60 6.10 15 6 10 30.80 5.40 -15 6 -10 26.40 6.00 15 6 -10 34.30 5.30 -15 6 10 25.60 4.80 -15 -6 -10 24.60 6.30 15 -6 10 33.70 7.70 -15 6 10 21.60 5.30 -15 7 -10 8.60 4.30 15 7 10 8.10 3.90 -15 -7 10 5.00 5.20 -15 -7 10 6.60 4.20 15 -7 -10 14.40 6.30 -15 7 -10 6.10 3.70 -15 -7 -10 4.50 4.50 15 -7 10 4.20 5.10 15 7 -10 6.00 3.40 -15 7 10 7.80 4.70 15 -8 -10 1.10 4.50 -15 8 -10 3.70 3.60 -15 -8 10 0.70 4.60 15 8 10 6.70 4.60 -15 8 -10 4.60 4.20 15 -8 10 -2.20 5.90 15 8 -10 1.40 3.00 -15 8 10 -0.90 3.90 -15 -8 -10 2.90 4.30 -15 9 -10 24.00 6.50 15 9 10 34.60 7.30 15 -9 -10 34.80 8.90 -15 9 -10 18.80 5.70 -15 -9 10 19.30 6.70 -15 9 10 39.90 7.90 15 9 -10 31.10 6.00 -15 -9 -10 19.40 7.30 15 -9 10 46.50 9.50 -15 10 -10 29.10 7.20 -15 10 -10 35.30 7.50 -15 -10 10 26.70 7.80 15 10 10 37.30 7.50 15 -10 -10 35.40 9.40 15 10 -10 21.80 5.40 -15 -10 -10 32.90 8.80 15 -10 10 18.30 7.60 -15 10 10 20.80 6.70 15 11 10 10.40 6.70 -15 -11 10 4.00 6.10 -15 11 -10 8.60 5.30 15 -11 -10 6.70 5.90 -15 11 10 11.70 6.40 -15 -11 -10 6.20 6.40 15 11 -10 12.70 4.90 16 0 -10 121.99 7.40 16 0 10 136.59 8.40 -16 0 10 143.79 9.40 16 0 -10 151.58 10.20 -16 0 10 155.28 10.20 -16 0 -10 147.79 8.60 -16 -1 10 180.48 10.30 16 -1 -10 165.28 8.60 16 -1 -10 155.18 10.40 -16 -1 10 166.78 10.80 -16 1 -10 170.08 9.40 -16 1 -10 173.78 10.00 16 1 10 159.18 9.10 -16 1 10 167.18 10.00 -16 1 10 178.78 10.50 -16 -1 -10 181.68 9.20 16 1 -10 157.28 9.90 16 1 -10 169.88 8.70 16 -1 10 174.08 9.70 16 -1 10 176.18 10.90 16 2 10 162.88 9.40 -16 -2 10 191.88 10.60 -16 2 -10 181.38 10.00 16 -2 -10 188.58 12.00 -16 -2 10 173.58 11.20 -16 2 -10 165.28 10.40 16 2 -10 185.18 10.20 16 2 -10 160.58 8.90 -16 2 10 162.68 9.90 16 -2 10 198.48 11.60 -16 -2 -10 167.08 8.90 16 -2 10 157.58 9.30 -16 2 10 180.28 10.40 16 3 10 58.49 6.60 16 -3 -10 46.80 5.60 -16 3 -10 63.49 7.50 -16 3 -10 61.99 8.30 16 -3 -10 56.79 8.20 -16 -3 10 42.10 7.10 -16 -3 10 56.59 6.90 16 -3 10 58.39 8.20 16 -3 10 57.19 6.60 16 3 -10 54.49 6.30 -16 3 10 66.19 7.60 16 3 -10 52.69 6.40 -16 3 10 52.29 6.70 16 -4 -10 -1.20 2.90 16 4 10 -0.20 2.60 -16 4 -10 1.70 2.50 -16 -4 10 2.00 3.60 -16 4 -10 3.00 3.60 -16 -4 10 3.80 3.40 -16 4 10 1.60 3.30 16 -4 10 -1.30 4.00 -16 -4 -10 0.10 3.40 16 -4 10 2.00 2.70 16 4 -10 -2.30 2.70 -16 4 10 -0.50 3.40 16 4 -10 3.10 2.90 -16 -4 -10 6.80 4.30 16 5 10 5.20 3.30 -16 -5 10 -1.00 3.80 -16 5 -10 -3.00 2.40 -16 5 -10 3.50 3.40 -16 -5 10 0.00 3.20 16 -5 -10 -0.90 4.20 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2.40 6.80 -16 -10 -10 2.20 6.10 16 10 -10 2.00 4.00 -16 10 10 3.40 5.80 16 -11 -10 4.30 5.70 16 11 10 7.00 5.60 16 11 10 1.10 5.10 -16 11 -10 10.30 5.30 -16 -11 10 4.60 6.10 16 11 -10 5.40 4.50 -16 -11 -10 3.60 6.80 -17 0 -10 92.39 7.30 -17 0 10 88.39 8.90 17 0 -10 77.89 6.10 17 0 10 81.09 6.70 -17 0 10 72.69 7.60 17 0 -10 78.69 8.90 -17 -1 10 332.17 14.30 -17 -1 10 334.17 15.50 -17 1 -10 325.97 14.40 17 -1 -10 318.97 15.50 17 1 10 323.17 13.40 -17 1 -10 326.97 14.00 17 -1 10 327.77 13.90 -17 -1 -10 346.87 13.60 17 1 -10 357.86 13.20 -17 1 10 326.77 14.60 -17 1 10 316.47 14.70 17 1 -10 343.27 15.00 17 -2 -10 0.50 2.10 17 2 10 1.10 2.30 -17 -2 10 -0.80 2.70 -17 -2 10 1.20 3.90 -17 2 -10 -2.60 2.20 17 -2 -10 2.80 3.30 -17 2 -10 -3.30 2.60 17 2 -10 -1.80 2.20 -17 -2 -10 -1.70 2.50 -17 2 10 4.90 3.10 17 -2 10 1.00 3.60 17 2 -10 0.50 2.70 -17 2 10 2.30 3.60 17 -2 10 -0.50 2.40 17 -3 -10 22.20 6.00 -17 3 -10 22.50 5.40 17 3 10 20.90 4.50 -17 -3 10 14.70 4.30 -17 -3 10 26.50 6.40 -17 3 -10 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269.67 14.20 -11 -4 -14 288.37 14.80 11 4 -14 262.47 11.80 11 -4 14 287.57 15.60 -11 4 14 262.77 12.70 11 5 14 165.78 10.00 11 -5 -14 153.48 12.20 -11 -5 14 156.48 11.80 -11 -5 14 174.28 11.60 11 -5 -14 170.08 10.70 -11 5 -14 158.38 10.40 11 5 -14 164.38 9.70 -11 5 14 162.78 10.10 11 -5 14 164.68 12.30 -11 -5 -14 138.59 11.20 11 -5 14 154.28 11.30 11 -6 -14 79.49 8.90 -11 6 -14 78.99 9.20 -11 -6 14 85.69 10.80 11 6 14 94.39 9.10 -11 -6 14 99.39 10.60 11 -6 -14 95.49 11.60 11 -6 14 81.79 9.50 11 -6 14 91.59 11.80 -11 -6 -14 94.09 10.60 11 6 -14 78.19 7.80 -11 6 14 81.39 8.30 -11 -7 14 1.10 3.80 -11 -7 14 2.50 5.60 11 -7 -14 -2.80 3.30 11 -7 -14 1.40 3.50 11 7 14 -5.00 2.90 -11 7 -14 -2.90 2.60 11 -7 14 -1.40 4.20 11 7 -14 -2.90 2.70 -11 7 14 0.00 4.00 -11 -7 -14 -2.70 4.00 11 -7 14 -0.80 5.00 -11 8 -14 5.50 4.40 11 -8 -14 12.30 6.10 11 -8 -14 12.70 5.10 -11 -8 14 -0.30 4.70 -11 -8 14 6.70 5.40 -11 8 -14 4.00 4.30 11 8 14 1.40 5.00 11 -8 14 2.90 5.60 11 -8 14 16.30 7.80 -11 -8 -14 7.60 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0 -26 -2.60 4.00 -2 0 -26 0.60 4.70 -2 0 26 -5.00 6.10 -2 -1 26 9.10 7.80 -2 1 -26 17.00 6.00 2 -1 -26 21.70 6.80 -2 1 26 17.10 6.90 2 1 -26 17.80 5.80 2 -1 26 21.10 8.00 -2 -1 -26 31.00 7.20 2 -2 -26 9.30 5.70 -2 2 -26 11.30 5.20 -2 -2 26 16.80 7.50 2 2 -26 9.50 5.00 -2 -2 -26 20.70 7.20 2 -2 26 15.70 7.70 -2 3 -26 0.70 3.90 2 -3 -26 5.00 5.90 -2 -3 26 5.30 7.50 -2 -3 -26 6.10 5.40 2 3 -26 4.70 4.80 2 -3 26 2.50 6.40 -2 4 -26 2.30 4.40 -2 -4 26 -1.90 12.30 2 -4 -26 2.70 5.40 2 -4 26 -0.60 7.00 2 4 -26 -5.20 3.80 -2 -4 -26 1.60 5.10 2 -5 -26 6.10 6.60 2 5 -26 9.50 5.30 -2 -5 -26 15.70 7.60 -3 0 26 117.59 13.70 3 0 -26 123.39 12.60 -3 0 -26 120.69 12.50 -3 -1 26 0.00 7.40 -3 1 -26 12.10 4.50 3 -1 -26 4.80 5.30 3 1 -26 13.10 5.50 -3 1 26 7.30 6.90 -3 -1 -26 9.00 5.40 3 -2 -26 1.40 4.90 -3 2 -26 11.70 4.60 -3 -2 26 14.50 8.50 3 -2 26 13.90 6.80 3 2 -26 18.10 5.90 -3 -2 -26 0.00 4.80 -3 3 -26 -1.90 3.60 -3 -3 26 -5.90 6.60 3 -3 -26 -0.30 5.20 -3 -3 -26 1.70 5.30 3 3 -26 6.30 4.40 3 -3 26 1.30 6.10 3 -4 -26 15.40 6.40 3 -4 26 19.20 8.20 -3 -4 -26 7.80 6.50 3 4 -26 23.70 6.20 3 -5 -26 0.80 5.50 3 5 -26 -4.40 3.80 -3 -5 -26 2.70 6.40 -4 0 26 4.70 7.00 4 0 -26 11.30 5.40 -4 0 -26 12.50 5.10 -4 1 -26 44.30 7.90 4 -1 -26 18.50 6.00 -4 -1 26 25.70 8.70 4 1 -26 37.60 7.40 -4 1 26 46.20 9.40 -4 -1 -26 40.30 8.70 -4 2 -26 14.00 5.40 4 -2 -26 7.20 5.80 -4 -2 26 14.40 8.80 -4 2 26 15.50 7.50 4 2 -26 5.00 4.60 -4 -2 -26 18.30 6.40 4 -2 26 8.30 7.30 -4 -3 26 5.40 7.60 4 -3 -26 5.20 5.30 4 3 -26 -1.90 4.20 -4 -3 -26 1.80 4.80 4 -3 26 -0.50 6.40 4 -4 -26 -3.20 5.70 -4 -4 -26 0.10 5.80 4 -4 26 8.40 7.50 4 4 -26 -1.70 4.10 4 -5 -26 26.60 7.90 4 5 -26 18.20 6.00 -4 -5 -26 23.80 8.50 -5 0 -26 17.60 6.40 -5 0 26 0.50 6.00 5 0 -26 16.40 6.20 5 -1 -26 -4.40 4.60 -5 1 -26 0.10 4.00 -5 -1 26 1.00 6.30 5 1 -26 -2.00 3.90 -5 1 26 0.20 7.00 -5 -1 -26 0.50 5.20 -5 -2 26 54.59 11.00 5 -2 -26 42.50 8.60 -5 -2 -26 47.20 8.90 -5 2 26 62.09 10.60 5 2 -26 49.30 8.20 -5 -3 26 -1.60 12.80 5 -3 -26 2.80 4.90 -5 -3 -26 -5.80 4.60 5 3 -26 -1.00 4.10 5 -3 26 5.50 6.80 5 -4 -26 52.19 9.80 -5 -4 -26 42.10 9.70 5 -4 26 40.20 10.20 5 4 -26 48.60 8.10 5 -5 -26 16.10 6.90 -5 -5 -26 1.80 6.60 5 5 -26 5.70 5.00 -6 0 26 2.40 7.50 -6 0 -26 6.40 5.00 6 0 -26 8.50 5.70 6 -1 -26 34.50 7.90 -6 -1 26 23.80 8.80 -6 1 26 19.10 7.10 6 1 -26 26.20 7.20 -6 -1 -26 42.00 8.90 -6 -2 26 20.20 8.80 6 -2 -26 8.90 6.10 6 2 -26 17.70 6.10 -6 2 26 17.50 7.20 -6 -2 -26 20.40 6.80 6 -3 -26 3.80 5.40 6 3 -26 1.10 4.20 6 -3 26 -2.70 6.30 -6 -3 -26 5.50 5.90 -6 3 26 2.80 10.20 6 -4 -26 1.10 4.60 6 -4 26 6.40 8.10 6 4 -26 -1.20 4.40 -6 -4 -26 11.50 7.00 6 5 -26 16.30 5.70 7 0 -26 1.60 4.80 -7 0 26 -3.20 5.80 -7 -1 26 31.60 10.40 7 -1 -26 33.50 7.90 -7 -1 -26 39.60 8.70 -7 1 26 35.20 9.00 7 1 -26 27.30 6.70 7 -2 -26 -0.90 5.00 -7 -2 -26 1.00 4.60 7 2 -26 3.40 4.80 -7 2 26 -5.00 6.80 7 -3 -26 11.80 6.20 -7 3 26 1.80 7.00 -7 -3 -26 8.00 6.10 7 3 -26 5.60 5.10 7 -4 -26 4.90 4.80 7 -4 26 -0.70 8.10 -7 -4 -26 13.20 6.90 7 4 -26 0.00 4.50 8 0 -26 107.09 12.00 -8 0 26 103.29 16.10 8 -1 -26 1.00 5.10 -8 1 26 -2.80 6.90 8 1 -26 2.70 5.10 8 -2 -26 28.10 7.10 -8 2 26 31.40 8.80 8 2 -26 39.50 8.20 -8 -2 -26 50.49 9.80 8 -3 -26 -4.70 3.40 8 3 -26 -2.30 4.00 -8 -3 -26 5.00 5.30 -8 3 26 0.10 5.80 8 -4 -26 2.00 4.80 8 4 -26 1.90 4.70 9 0 -26 2.50 4.40 9 -1 -26 50.29 8.90 9 1 -26 57.19 9.30 9 -2 -26 13.80 5.40 9 2 -26 8.10 5.10 9 -3 -26 4.60 4.60 9 3 -26 -1.10 4.80 -9 -3 -26 5.10 5.60 10 0 -26 9.40 4.60 10 -1 -26 2.60 4.00 10 1 -26 -0.90 5.00 10 -2 -26 56.39 9.30 10 2 -26 40.10 8.20 0 0 -27 3.80 4.50 0 -1 -27 7.50 5.20 0 1 -27 5.40 4.20 0 -1 27 0.30 6.70 0 -2 27 -3.20 6.80 0 2 -27 5.70 4.60 0 -2 -27 0.90 4.70 0 -3 -27 -1.00 5.40 0 3 -27 -4.80 3.90 0 -3 27 -4.10 8.60 0 4 -27 66.79 9.50 0 -4 -27 80.39 12.40 -1 0 -27 -2.20 4.30 -1 0 27 0.00 7.60 1 0 -27 -2.70 4.50 -1 1 -27 -1.20 4.30 1 -1 -27 -3.60 4.90 -1 -1 27 7.80 7.30 1 1 -27 2.80 4.70 1 -1 27 1.60 7.20 -1 -1 -27 -2.60 4.10 -1 -2 27 19.20 8.60 1 -2 -27 7.00 5.10 -1 2 -27 7.10 5.80 1 -2 27 4.20 8.70 1 2 -27 13.60 5.30 -1 -2 -27 2.80 5.90 -1 3 -27 47.00 8.20 1 -3 -27 58.79 10.50 -1 -3 -27 48.30 9.70 1 -3 27 51.99 12.50 1 3 -27 57.09 9.00 -1 4 -27 3.80 4.30 1 -4 -27 2.40 5.10 -1 -4 -27 5.10 5.90 1 4 -27 2.20 4.80 -2 0 -27 5.00 4.50 2 0 -27 6.00 4.90 -2 0 27 -2.10 6.50 -2 -1 27 30.00 9.20 -2 1 -27 54.29 9.50 2 -1 -27 40.20 8.10 2 1 -27 65.09 9.70 -2 -1 -27 55.79 9.20 -2 2 -27 5.90 5.40 -2 -2 27 4.70 7.50 2 -2 -27 9.60 5.20 2 2 -27 4.30 5.00 2 -2 27 11.80 7.90 -2 -2 -27 0.40 5.50 -2 3 -27 -1.80 4.40 2 -3 -27 -1.90 5.50 2 -3 27 1.30 7.00 2 3 -27 -2.80 4.30 -2 -3 -27 2.80 5.20 2 -4 -27 15.80 7.70 -2 -4 -27 17.00 7.00 2 4 -27 7.60 4.60 -3 0 27 1.00 7.20 -3 0 -27 -3.50 4.50 3 0 -27 -3.30 4.30 -3 -1 27 23.70 8.80 3 -1 -27 18.80 6.50 -3 1 -27 12.90 6.00 -3 1 27 13.30 7.50 -3 -1 -27 22.10 7.10 3 1 -27 14.10 5.70 -3 -2 27 73.79 14.80 -3 2 -27 80.99 10.30 3 -2 -27 73.89 11.20 -3 -2 -27 39.50 9.20 3 -2 27 64.69 11.70 3 2 -27 68.39 9.30 3 -3 -27 39.80 8.70 -3 -3 -27 44.60 9.60 3 -3 27 42.10 11.10 3 3 -27 32.80 7.20 3 -4 -27 -4.50 6.20 -3 -4 -27 1.10 5.80 3 4 -27 6.30 5.50 4 0 -27 -1.80 4.00 -4 0 27 10.40 7.60 -4 0 -27 -2.20 5.10 -4 1 -27 59.49 8.80 4 -1 -27 37.00 8.60 -4 -1 27 17.80 9.00 -4 1 27 35.40 9.50 4 1 -27 41.50 8.00 -4 -1 -27 52.09 9.50 4 -2 -27 -0.90 5.40 -4 -2 -27 10.40 6.50 4 2 -27 1.20 4.20 4 -3 -27 10.00 6.40 4 -3 27 4.30 7.20 -4 -3 -27 11.80 6.20 4 3 -27 22.00 6.90 -5 0 27 6.90 7.10 -5 0 -27 0.50 5.10 5 0 -27 1.80 5.50 5 -1 -27 10.30 6.00 -5 -1 27 46.80 18.10 -5 -1 -27 20.20 7.20 5 1 -27 25.20 6.80 -5 1 27 40.70 9.90 5 -2 -27 0.60 4.90 -5 -2 -27 3.20 6.00 -5 2 27 5.50 9.10 5 2 -27 -3.00 4.30 5 -3 -27 6.20 6.50 -5 -3 -27 9.70 6.00 5 3 -27 16.40 6.00 5 -3 27 16.30 8.10 6 0 -27 3.70 4.80 -6 0 27 -4.30 12.90 6 -1 -27 5.20 5.70 -6 1 27 25.90 9.10 -6 -1 -27 14.40 6.60 6 1 -27 10.30 5.70 6 -2 -27 7.00 6.10 -6 -2 -27 14.20 6.90 6 2 -27 -1.30 4.10 -6 2 27 13.90 7.40 6 -3 -27 39.20 9.40 6 3 -27 36.90 8.00 7 0 -27 5.80 5.30 7 -1 -27 13.90 6.50 7 1 -27 17.80 6.20 7 -2 -27 7.20 6.50 -7 -2 -27 13.10 7.10 7 2 -27 3.40 4.70 8 0 -27 2.60 5.50 0 0 -28 7.10 5.40 0 -1 -28 2.80 5.90 0 -1 28 -4.70 6.50 0 1 -28 -4.20 3.90 0 -2 -28 4.20 6.20 0 2 -28 9.70 5.70 1 0 -28 17.80 6.90 -1 0 -28 19.30 6.20 1 -1 -28 17.50 6.60 -1 1 -28 10.00 5.70 -1 -1 28 13.00 9.50 1 1 -28 16.50 6.50 -1 -1 -28 11.30 6.40 -2 0 -28 7.60 4.90 2 0 -28 7.80 6.20 -2 0 28 17.90 9.00 2 -1 -28 25.50 7.40 -2 1 -28 7.90 5.40 -2 -1 -28 10.30 6.50 2 1 -28 0.10 5.10 3 0 -28 2.00 4.60 -3 0 -28 3.60 5.30 -3 0 28 3.50 9.10 -3 1 -28 8.50 5.60 3 -1 -28 1.90 5.00 -3 -1 -28 1.40 5.00 3 1 -28 -3.10 4.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 94516 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 P1 P 0.55838(2) 0.32595(3) 0.27350(2) 0.02595(12) Uani 1 1 d . . . . . O1 O 0.58086(5) 0.24586(10) 0.32246(5) 0.0348(3) Uani 1 1 d . . . . . C1 C 0.55854(7) 0.26746(13) 0.19718(8) 0.0277(4) Uani 1 1 d . . . . . C2 C 0.50725(8) 0.20401(14) 0.17509(8) 0.0315(4) Uani 1 1 d . . . . . H2 H 0.471117 0.192467 0.200412 0.038 Uiso 1 1 calc R . . . . C3 C 0.50883(9) 0.15803(15) 0.11666(8) 0.0363(4) Uani 1 1 d . . . . . H3 H 0.473748 0.114718 0.102509 0.044 Uiso 1 1 calc R . . . . C4 C 0.56076(9) 0.17391(14) 0.07816(9) 0.0376(4) Uani 1 1 d . . . . . C5 C 0.61215(9) 0.23386(15) 0.10094(9) 0.0405(5) Uani 1 1 d . . . . . H5 H 0.648712 0.243271 0.075943 0.049 Uiso 1 1 calc R . . . . C6 C 0.61138(8) 0.28030(14) 0.15927(9) 0.0346(4) Uani 1 1 d . . . . . H6 H 0.647195 0.321344 0.173670 0.042 Uiso 1 1 calc R . . . . C7 C 0.56171(12) 0.12851(19) 0.01308(10) 0.0558(6) Uani 1 1 d . . . . . H7A H 0.589313 0.061713 0.011078 0.084 Uiso 1 1 calc GR . . . . H7B H 0.577839 0.187165 -0.014746 0.084 Uiso 1 1 calc GR . . . . H7C H 0.518604 0.107266 0.000790 0.084 Uiso 1 1 calc GR . . . . C8 C 0.60751(7) 0.45070(13) 0.26951(7) 0.0258(3) Uani 1 1 d . . . . . C9 C 0.60078(7) 0.53076(14) 0.22242(7) 0.0274(4) Uani 1 1 d . . . . . H9 H 0.569140 0.520353 0.191860 0.033 Uiso 1 1 calc R . . . . C10 C 0.63993(7) 0.62502(14) 0.22010(8) 0.0281(4) Uani 1 1 d . . . . . H10 H 0.634699 0.678820 0.188000 0.034 Uiso 1 1 calc R . . . . C11 C 0.68690(7) 0.64202(13) 0.26419(8) 0.0276(4) Uani 1 1 d . . . . . C12 C 0.69248(8) 0.56397(14) 0.31157(8) 0.0321(4) Uani 1 1 d . . . . . H12 H 0.723552 0.575450 0.342555 0.039 Uiso 1 1 calc R . . . . C13 C 0.65320(8) 0.46887(14) 0.31445(8) 0.0308(4) Uani 1 1 d . . . . . H13 H 0.657704 0.416339 0.347262 0.037 Uiso 1 1 calc R . . . . C14 C 0.73175(8) 0.74130(15) 0.25941(8) 0.0370(4) Uani 1 1 d . . . . . H14A H 0.735813 0.764077 0.216289 0.055 Uiso 1 1 calc GR . . . . H14B H 0.773451 0.719360 0.275368 0.055 Uiso 1 1 calc GR . . . . H14C H 0.715143 0.804981 0.283479 0.055 Uiso 1 1 calc GR . . . . C15 C 0.47942(7) 0.37386(13) 0.29034(7) 0.0239(3) Uani 1 1 d . . . . . C16 C 0.44226(7) 0.43014(13) 0.24706(8) 0.0266(4) Uani 1 1 d . . . . . H16 H 0.457891 0.440893 0.206543 0.032 Uiso 1 1 calc R . . . . C17 C 0.38288(8) 0.47044(14) 0.26261(8) 0.0290(4) Uani 1 1 d . . . . . H17 H 0.358125 0.508867 0.232662 0.035 Uiso 1 1 calc R . . . . C18 C 0.35882(8) 0.45542(14) 0.32170(8) 0.0295(4) Uani 1 1 d . . . . . C19 C 0.39662(8) 0.40117(14) 0.36496(8) 0.0309(4) Uani 1 1 d . . . . . H19 H 0.381274 0.391716 0.405678 0.037 Uiso 1 1 calc R . . . . C20 C 0.45620(8) 0.36066(13) 0.34984(7) 0.0284(4) Uani 1 1 d . . . . . H20 H 0.481324 0.323789 0.380073 0.034 Uiso 1 1 calc R . . . . C21 C 0.29302(9) 0.49616(16) 0.33782(9) 0.0420(5) Uani 1 1 d . . . . . H21A H 0.295198 0.574597 0.352604 0.063 Uiso 1 1 calc GR . . . . H21B H 0.275193 0.447655 0.370056 0.063 Uiso 1 1 calc GR . . . . H21C H 0.265943 0.492680 0.301272 0.063 Uiso 1 1 calc GR . . . . O2 O 0.57124(9) 0.08344(16) 0.44220(8) 0.0275(5) Uani 0.5725(14) 1 d D U P A 1 O3 O 0.5312(3) 0.0668(7) 0.3874(3) 0.0342(11) Uani 0.5725(14) 1 d D U P A 1 H3A H 0.541613 0.119273 0.362608 0.051 Uiso 0.5725(14) 1 d R . P A 1 O4 O 0.66156(9) 0.06074(16) 0.38170(8) 0.0274(5) Uani 0.5725(14) 1 d D U P A 1 O5 O 0.6805(10) 0.1791(8) 0.3910(5) 0.0332(11) Uani 0.5725(14) 1 d D U P A 1 H5A H 0.648956 0.210517 0.373687 0.050 Uiso 0.5725(14) 1 d R . P A 1 C22 C 0.6288(2) 0.0220(9) 0.4348(6) 0.0238(5) Uani 0.5725(14) 1 d D U P A 1 C23 C 0.61980(13) -0.1059(2) 0.42429(13) 0.0282(6) Uani 0.5725(14) 1 d D U P A 1 H23 H 0.595385 -0.118881 0.385529 0.034 Uiso 0.5725(14) 1 calc R . P A 1 C24 C 0.5834(2) -0.1562(4) 0.47907(18) 0.0309(10) Uani 0.5725(14) 1 d D U P A 1 H24A H 0.576607 -0.238467 0.472549 0.037 Uiso 0.5725(14) 1 calc R . P A 1 H24B H 0.541345 -0.119312 0.482615 0.037 Uiso 0.5725(14) 1 calc R . P A 1 C25 C 0.62163(15) -0.1372(2) 0.53866(14) 0.0314(7) Uani 0.5725(14) 1 d D U P A 1 H25 H 0.598208 -0.170739 0.574228 0.038 Uiso 0.5725(14) 1 calc R . P A 1 C26 C 0.63001(17) -0.0105(3) 0.54875(14) 0.0302(7) Uani 0.5725(14) 1 d D U P A 1 H26A H 0.654058 0.002638 0.587159 0.036 Uiso 0.5725(14) 1 calc R . P A 1 H26B H 0.587926 0.025892 0.553055 0.036 Uiso 0.5725(14) 1 calc R . P A 1 C27 C 0.66574(13) 0.0426(2) 0.49435(12) 0.0268(6) Uani 0.5725(14) 1 d D U P A 1 H27 H 0.671136 0.125968 0.501237 0.032 Uiso 0.5725(14) 1 calc R . P A 1 C28 C 0.68537(18) -0.1621(3) 0.41933(17) 0.0344(8) Uani 0.5725(14) 1 d D U P A 1 H28A H 0.680261 -0.244558 0.412162 0.041 Uiso 0.5725(14) 1 calc R . P A 1 H28B H 0.708767 -0.129639 0.384030 0.041 Uiso 0.5725(14) 1 calc R . P A 1 C29 C 0.6871(4) -0.1931(5) 0.5332(3) 0.0365(14) Uani 0.5725(14) 1 d D U P A 1 H29A H 0.711495 -0.180415 0.571420 0.044 Uiso 0.5725(14) 1 calc R . P A 1 H29B H 0.682055 -0.275900 0.527354 0.044 Uiso 0.5725(14) 1 calc R . P A 1 C30 C 0.73115(14) -0.0145(3) 0.48799(15) 0.0330(7) Uani 0.5725(14) 1 d D U P A 1 H30A H 0.754115 0.018504 0.452563 0.040 Uiso 0.5725(14) 1 calc R . P A 1 H30B H 0.756534 -0.000321 0.525485 0.040 Uiso 0.5725(14) 1 calc R . P A 1 C31 C 0.72310(14) -0.1426(3) 0.47854(15) 0.0344(7) Uani 0.5725(14) 1 d D U P A 1 H31 H 0.765704 -0.179349 0.475010 0.041 Uiso 0.5725(14) 1 calc R . P A 1 O2A O 0.58433(11) 0.0068(2) 0.39022(11) 0.0274(6) Uani 0.4275(14) 1 d D U P A 2 O3A O 0.5315(4) 0.0816(10) 0.4056(4) 0.0342(11) Uani 0.4275(14) 1 d D U P A 2 H3AA H 0.538570 0.149994 0.395357 0.051 Uiso 0.4275(14) 1 d R . P A 2 O4A O 0.65493(12) 0.1295(2) 0.43939(11) 0.0266(6) Uani 0.4275(14) 1 d D U P A 2 O5A O 0.6822(13) 0.1651(11) 0.3807(7) 0.0332(11) Uani 0.4275(14) 1 d D U P A 2 H5AA H 0.653950 0.182358 0.354412 0.050 Uiso 0.4275(14) 1 d R . P A 2 C22A C 0.6330(3) 0.0156(11) 0.4350(8) 0.0238(5) Uani 0.4275(14) 1 d D U P A 2 C23A C 0.61255(18) -0.0137(3) 0.50088(17) 0.0283(8) Uani 0.4275(14) 1 d D U P A 2 H23A H 0.579748 0.041288 0.515503 0.034 Uiso 0.4275(14) 1 calc R . P A 2 C24A C 0.6712(2) -0.0094(4) 0.54288(18) 0.0334(9) Uani 0.4275(14) 1 d D U P A 2 H24C H 0.658787 -0.028331 0.585537 0.040 Uiso 0.4275(14) 1 calc R . P A 2 H24D H 0.689229 0.068141 0.542750 0.040 Uiso 0.4275(14) 1 calc R . P A 2 C25A C 0.72141(19) -0.0947(3) 0.52000(19) 0.0334(9) Uani 0.4275(14) 1 d D U P A 2 H25A H 0.759356 -0.091342 0.547496 0.040 Uiso 0.4275(14) 1 calc R . P A 2 C26A C 0.74101(18) -0.0632(4) 0.45492(18) 0.0295(9) Uani 0.4275(14) 1 d D U P A 2 H26C H 0.774125 -0.116203 0.440241 0.035 Uiso 0.4275(14) 1 calc R . P A 2 H26D H 0.758892 0.014491 0.454508 0.035 Uiso 0.4275(14) 1 calc R . P A 2 C27A C 0.68346(17) -0.0688(3) 0.41247(17) 0.0263(8) Uani 0.4275(14) 1 d D U P A 2 H27A H 0.696425 -0.049296 0.369559 0.032 Uiso 0.4275(14) 1 calc R . P A 2 C28A C 0.5857(3) -0.1350(5) 0.5016(3) 0.0324(13) Uani 0.4275(14) 1 d D U P A 2 H28C H 0.572287 -0.154716 0.543811 0.039 Uiso 0.4275(14) 1 calc R . P A 2 H28D H 0.548022 -0.138886 0.474574 0.039 Uiso 0.4275(14) 1 calc R . P A 2 C29A C 0.6941(5) -0.2141(6) 0.5211(4) 0.0359(16) Uani 0.4275(14) 1 d D U P A 2 H29C H 0.682263 -0.234733 0.563680 0.043 Uiso 0.4275(14) 1 calc R . P A 2 H29D H 0.726463 -0.268844 0.506630 0.043 Uiso 0.4275(14) 1 calc R . P A 2 C30A C 0.6559(2) -0.1898(4) 0.4141(2) 0.0295(10) Uani 0.4275(14) 1 d D U P A 2 H30C H 0.618904 -0.194562 0.386189 0.035 Uiso 0.4275(14) 1 calc R . P A 2 H30D H 0.688238 -0.244533 0.399703 0.035 Uiso 0.4275(14) 1 calc R . P A 2 C31A C 0.63542(19) -0.2203(3) 0.47951(17) 0.0353(9) Uani 0.4275(14) 1 d D U P A 2 H31A H 0.617323 -0.298695 0.480316 0.042 Uiso 0.4275(14) 1 calc R . 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 P1 0.0235(2) 0.0242(2) 0.0302(2) 0.00604(17) -0.00320(17) -0.00038(16) O1 0.0316(6) 0.0322(6) 0.0405(7) 0.0129(5) -0.0079(5) 0.0000(5) C1 0.0267(8) 0.0208(8) 0.0357(10) 0.0039(7) -0.0014(7) 0.0028(6) C2 0.0292(9) 0.0275(8) 0.0380(10) 0.0014(8) 0.0024(7) -0.0004(7) C3 0.0382(10) 0.0276(9) 0.0430(11) -0.0033(8) -0.0037(8) -0.0022(8) C4 0.0508(11) 0.0241(9) 0.0377(11) -0.0010(8) 0.0044(9) 0.0026(8) C5 0.0433(10) 0.0297(10) 0.0485(12) -0.0025(9) 0.0159(9) -0.0015(8) C6 0.0293(9) 0.0276(9) 0.0470(11) -0.0010(8) 0.0041(8) -0.0015(7) C7 0.0779(16) 0.0444(12) 0.0449(13) -0.0099(10) 0.0084(11) -0.0036(11) C8 0.0229(8) 0.0257(8) 0.0290(9) 0.0012(7) 0.0004(7) 0.0016(6) C9 0.0230(8) 0.0290(9) 0.0302(9) 0.0025(7) -0.0026(7) 0.0014(7) C10 0.0270(8) 0.0265(8) 0.0309(9) 0.0034(7) 0.0023(7) 0.0042(7) C11 0.0264(8) 0.0251(8) 0.0314(9) -0.0031(7) 0.0039(7) 0.0015(7) C12 0.0324(9) 0.0336(9) 0.0302(9) -0.0010(7) -0.0062(7) -0.0032(7) C13 0.0325(9) 0.0303(9) 0.0295(9) 0.0041(7) -0.0033(7) -0.0010(7) C14 0.0372(10) 0.0324(9) 0.0415(11) 0.0031(8) -0.0011(8) -0.0051(8) C15 0.0234(8) 0.0219(8) 0.0262(9) 0.0023(6) -0.0015(6) -0.0029(6) C16 0.0272(8) 0.0302(8) 0.0223(8) 0.0045(7) 0.0002(7) -0.0014(7) C17 0.0280(8) 0.0302(9) 0.0289(9) 0.0026(7) -0.0037(7) 0.0014(7) C18 0.0306(9) 0.0246(8) 0.0333(9) -0.0032(7) 0.0031(7) -0.0019(7) C19 0.0392(10) 0.0284(9) 0.0250(9) 0.0012(7) 0.0058(7) -0.0052(7) C20 0.0351(9) 0.0250(8) 0.0250(9) 0.0046(7) -0.0032(7) -0.0044(7) C21 0.0383(10) 0.0423(11) 0.0453(11) -0.0031(9) 0.0101(9) 0.0056(9) O2 0.0293(10) 0.0308(10) 0.0226(10) -0.0004(8) 0.0012(8) 0.0027(8) O3 0.0267(7) 0.039(2) 0.036(3) 0.008(2) -0.0040(18) -0.0003(10) O4 0.0324(10) 0.0271(10) 0.0228(10) 0.0022(8) 0.0033(8) 0.0002(8) O5 0.0318(11) 0.034(2) 0.034(3) 0.0091(18) -0.004(3) -0.007(2) C22 0.0252(9) 0.0249(11) 0.0213(8) 0.0012(8) 0.0004(9) 0.0006(9) C23 0.0350(14) 0.0262(14) 0.0235(14) -0.0011(11) -0.0045(11) -0.0008(12) C24 0.0390(18) 0.0258(18) 0.028(2) 0.0007(17) -0.0033(19) -0.0065(15) C25 0.0394(16) 0.0315(15) 0.0233(15) 0.0060(12) -0.0001(13) -0.0025(12) C26 0.0356(17) 0.0335(16) 0.0214(16) 0.0008(12) 0.0009(14) -0.0053(14) C27 0.0332(14) 0.0270(14) 0.0202(14) -0.0004(11) -0.0021(11) -0.0044(12) C28 0.042(2) 0.031(2) 0.0299(17) 0.0005(14) 0.0038(17) 0.0050(17) C29 0.045(2) 0.035(2) 0.030(2) 0.0073(19) -0.002(2) 0.005(2) C30 0.0301(15) 0.0434(19) 0.0256(16) 0.0059(15) -0.0049(13) -0.0031(14) C31 0.0325(15) 0.0387(17) 0.0318(17) 0.0061(15) 0.0006(13) 0.0073(13) O2A 0.0250(12) 0.0297(13) 0.0273(13) -0.0012(11) -0.0046(11) 0.0022(11) O3A 0.0267(7) 0.039(2) 0.036(3) 0.008(2) -0.0040(18) -0.0003(10) O4A 0.0328(13) 0.0223(12) 0.0247(13) -0.0005(10) -0.0002(11) -0.0004(11) O5A 0.0318(11) 0.034(2) 0.034(3) 0.0091(18) -0.004(3) -0.007(2) C22A 0.0252(9) 0.0249(11) 0.0213(8) 0.0012(8) 0.0004(9) 0.0006(9) C23A 0.0345(17) 0.0306(17) 0.0199(18) -0.0006(14) 0.0047(15) 0.0057(15) C24A 0.042(2) 0.037(2) 0.0209(19) 0.0007(17) -0.0004(19) 0.0037(19) C25A 0.037(2) 0.036(2) 0.028(2) 0.0016(19) -0.0021(17) 0.0112(17) C26A 0.0309(19) 0.028(2) 0.030(2) -0.0009(18) -0.0036(17) 0.0065(16) C27A 0.0326(18) 0.0238(18) 0.0225(17) 0.0002(14) 0.0013(14) 0.0031(15) C28A 0.039(2) 0.031(3) 0.027(3) 0.006(2) 0.008(3) -0.003(2) C29A 0.046(3) 0.034(3) 0.027(3) 0.005(2) 0.003(3) 0.011(2) C30A 0.039(3) 0.025(2) 0.025(2) -0.0025(17) 0.002(2) 0.000(2) C31A 0.044(2) 0.0284(19) 0.034(2) 0.0057(16) 0.0068(17) 0.0016(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 P1 C1 114.47(7) . . ? O1 P1 C8 111.49(7) . . ? O1 P1 C15 110.23(7) . . ? C1 P1 C8 105.51(7) . . ? C15 P1 C1 108.11(7) . . ? C15 P1 C8 106.64(7) . . ? C2 C1 P1 121.36(13) . . ? C6 C1 P1 120.42(13) . . ? C6 C1 C2 118.16(16) . . ? C1 C2 H2 119.8 . . ? C3 C2 C1 120.43(16) . . ? C3 C2 H2 119.8 . . ? C2 C3 H3 119.3 . . ? C2 C3 C4 121.33(17) . . ? C4 C3 H3 119.3 . . ? C3 C4 C7 121.74(18) . . ? C5 C4 C3 117.95(17) . . ? C5 C4 C7 120.31(18) . . ? C4 C5 H5 119.3 . . ? C6 C5 C4 121.42(17) . . ? C6 C5 H5 119.3 . . ? C1 C6 H6 119.7 . . ? C5 C6 C1 120.64(16) . . ? C5 C6 H6 119.7 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 P1 121.82(12) . . ? C13 C8 P1 119.39(12) . . ? C13 C8 C9 118.79(15) . . ? C8 C9 H9 119.8 . . ? C10 C9 C8 120.45(15) . . ? C10 C9 H9 119.8 . . ? C9 C10 H10 119.5 . . ? C9 C10 C11 120.92(15) . . ? C11 C10 H10 119.5 . . ? C10 C11 C14 120.65(15) . . ? C12 C11 C10 118.49(15) . . ? C12 C11 C14 120.85(15) . . ? C11 C12 H12 119.5 . . ? C11 C12 C13 121.07(15) . . ? C13 C12 H12 119.5 . . ? C8 C13 C12 120.25(15) . . ? C8 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 P1 122.22(12) . . ? C20 C15 P1 118.70(12) . . ? C20 C15 C16 118.95(15) . . ? C15 C16 H16 119.7 . . ? C17 C16 C15 120.52(15) . . ? C17 C16 H16 119.7 . . ? C16 C17 H17 119.6 . . ? C16 C17 C18 120.82(15) . . ? C18 C17 H17 119.6 . . ? C17 C18 C21 120.57(16) . . ? C19 C18 C17 118.36(15) . . ? C19 C18 C21 121.07(16) . . ? C18 C19 H19 119.4 . . ? C20 C19 C18 121.22(15) . . ? C20 C19 H19 119.4 . . ? C15 C20 H20 119.9 . . ? C19 C20 C15 120.11(15) . . ? C19 C20 H20 119.9 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C22 O2 O3 109.2(6) . . ? O2 O3 H3A 105.6 . . ? C22 O4 O5 109.1(7) . . ? O4 O5 H5A 98.1 . . ? O2 C22 C23 114.3(4) . . ? O2 C22 C27 104.9(10) . . ? O4 C22 O2 110.1(3) . . ? O4 C22 C23 104.7(10) . . ? O4 C22 C27 112.9(4) . . ? C27 C22 C23 110.1(3) . . ? C22 C23 H23 109.8 . . ? C22 C23 C24 108.9(5) . . ? C22 C23 C28 108.8(3) . . ? C24 C23 H23 109.8 . . ? C28 C23 H23 109.8 . . ? C28 C23 C24 109.8(3) . . ? C23 C24 H24A 109.8 . . ? C23 C24 H24B 109.8 . . ? C23 C24 C25 109.5(3) . . ? H24A C24 H24B 108.2 . . ? C25 C24 H24A 109.8 . . ? C25 C24 H24B 109.8 . . ? C24 C25 H25 109.5 . . ? C26 C25 C24 109.0(3) . . ? C26 C25 H25 109.5 . . ? C26 C25 C29 109.2(4) . . ? C29 C25 C24 110.0(3) . . ? C29 C25 H25 109.5 . . ? C25 C26 H26A 109.6 . . ? C25 C26 H26B 109.6 . . ? C25 C26 C27 110.3(2) . . ? H26A C26 H26B 108.1 . . ? C27 C26 H26A 109.6 . . ? C27 C26 H26B 109.6 . . ? C22 C27 C26 109.7(3) . . ? C22 C27 H27 109.9 . . ? C22 C27 C30 108.1(5) . . ? C26 C27 H27 109.9 . . ? C26 C27 C30 109.3(2) . . ? C30 C27 H27 109.9 . . ? C23 C28 H28A 109.6 . . ? C23 C28 H28B 109.6 . . ? H28A C28 H28B 108.2 . . ? C31 C28 C23 110.1(3) . . ? C31 C28 H28A 109.6 . . ? C31 C28 H28B 109.6 . . ? C25 C29 H29A 109.7 . . ? C25 C29 H29B 109.7 . . ? H29A C29 H29B 108.2 . . ? C31 C29 C25 109.9(3) . . ? C31 C29 H29A 109.7 . . ? C31 C29 H29B 109.7 . . ? C27 C30 H30A 109.6 . . ? C27 C30 H30B 109.6 . . ? H30A C30 H30B 108.2 . . ? C31 C30 C27 110.1(2) . . ? C31 C30 H30A 109.6 . . ? C31 C30 H30B 109.6 . . ? C28 C31 C30 108.5(3) . . ? C28 C31 H31 109.7 . . ? C29 C31 C28 109.7(4) . . ? C29 C31 C30 109.5(3) . . ? C29 C31 H31 109.7 . . ? C30 C31 H31 109.7 . . ? C22A O2A O3A 110.6(8) . . ? O2A O3A H3AA 112.2 . . ? C22A O4A O5A 109.9(9) . . ? O4A O5A H5AA 112.4 . . ? O2A C22A O4A 110.5(4) . . ? O2A C22A C23A 114.9(5) . . ? O2A C22A C27A 103.5(13) . . ? O4A C22A C23A 103.9(13) . . ? O4A C22A C27A 114.1(5) . . ? C27A C22A C23A 110.3(4) . . ? C22A C23A H23A 110.2 . . ? C22A C23A C24A 108.7(4) . . ? C24A C23A H23A 110.2 . . ? C28A C23A C22A 108.8(7) . . ? C28A C23A H23A 110.2 . . ? C28A C23A C24A 108.7(4) . . ? C23A C24A H24C 109.7 . . ? C23A C24A H24D 109.7 . . ? C23A C24A C25A 109.8(3) . . ? H24C C24A H24D 108.2 . . ? C25A C24A H24C 109.7 . . ? C25A C24A H24D 109.7 . . ? C24A C25A H25A 109.3 . . ? C26A C25A C24A 109.1(3) . . ? C26A C25A H25A 109.3 . . ? C29A C25A C24A 109.8(5) . . ? C29A C25A H25A 109.3 . . ? C29A C25A C26A 110.1(5) . . ? C25A C26A H26C 109.7 . . ? C25A C26A H26D 109.7 . . ? C25A C26A C27A 109.7(3) . . ? H26C C26A H26D 108.2 . . ? C27A C26A H26C 109.7 . . ? C27A C26A H26D 109.7 . . ? C22A C27A H27A 109.8 . . ? C22A C27A C30A 109.3(4) . . ? C26A C27A C22A 109.2(6) . . ? C26A C27A H27A 109.8 . . ? C26A C27A C30A 109.1(3) . . ? C30A C27A H27A 109.8 . . ? C23A C28A H28C 109.5 . . ? C23A C28A H28D 109.5 . . ? H28C C28A H28D 108.0 . . ? C31A C28A C23A 110.9(4) . . ? C31A C28A H28C 109.5 . . ? C31A C28A H28D 109.5 . . ? C25A C29A H29C 109.7 . . ? C25A C29A H29D 109.7 . . ? C25A C29A C31A 109.8(5) . . ? H29C C29A H29D 108.2 . . ? C31A C29A H29C 109.7 . . ? C31A C29A H29D 109.7 . . ? C27A C30A H30C 109.6 . . ? C27A C30A H30D 109.6 . . ? H30C C30A H30D 108.1 . . ? C31A C30A C27A 110.2(3) . . ? C31A C30A H30C 109.6 . . ? C31A C30A H30D 109.6 . . ? C28A C31A C29A 109.6(5) . . ? C28A C31A C30A 109.3(4) . . ? C28A C31A H31A 109.9 . . ? C29A C31A H31A 109.9 . . ? C30A C31A C29A 108.1(5) . . ? C30A C31A H31A 109.9 . . ? 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 P1 O1 1.5005(12) . ? P1 C1 1.7986(18) . ? P1 C8 1.8007(16) . ? P1 C15 1.7958(16) . ? C1 C2 1.400(2) . ? C1 C6 1.395(2) . ? C2 H2 0.9500 . ? C2 C3 1.383(2) . ? C3 H3 0.9500 . ? C3 C4 1.391(3) . ? C4 C5 1.385(3) . ? C4 C7 1.514(3) . ? C5 H5 0.9500 . ? C5 C6 1.383(3) . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.400(2) . ? C8 C13 1.389(2) . ? C9 H9 0.9500 . ? C9 C10 1.385(2) . ? C10 H10 0.9500 . ? C10 C11 1.393(2) . ? C11 C12 1.387(2) . ? C11 C14 1.508(2) . ? C12 H12 0.9500 . ? C12 C13 1.395(2) . ? C13 H13 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.393(2) . ? C15 C20 1.393(2) . ? C16 H16 0.9500 . ? C16 C17 1.381(2) . ? C17 H17 0.9500 . ? C17 C18 1.394(2) . ? C18 C19 1.390(2) . ? C18 C21 1.509(2) . ? C19 H19 0.9500 . ? C19 C20 1.384(2) . ? C20 H20 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? O2 O3 1.474(5) . ? O2 C22 1.422(9) . ? O3 H3A 0.8498 . ? O4 O5 1.465(8) . ? O4 C22 1.422(10) . ? O5 H5A 0.8499 . ? C22 C23 1.537(12) . ? C22 C27 1.533(13) . ? C23 H23 1.0000 . ? C23 C24 1.537(5) . ? C23 C28 1.537(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C25 1.544(4) . ? C25 H25 1.0000 . ? C25 C26 1.519(4) . ? C25 C29 1.534(7) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C27 1.537(4) . ? C27 H27 1.0000 . ? C27 C30 1.541(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C31 1.532(5) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C31 1.531(7) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.534(4) . ? C31 H31 1.0000 . ? O2A O3A 1.459(7) . ? O2A C22A 1.420(12) . ? O3A H3AA 0.8499 . ? O4A O5A 1.462(8) . ? O4A C22A 1.423(13) . ? O5A H5AA 0.8503 . ? C22A C23A 1.537(15) . ? C22A C27A 1.537(16) . ? C23A H23A 1.0000 . ? C23A C24A 1.539(5) . ? C23A C28A 1.537(6) . ? C24A H24C 0.9900 . ? C24A H24D 0.9900 . ? C24A C25A 1.543(5) . ? C25A H25A 1.0000 . ? C25A C26A 1.522(5) . ? C25A C29A 1.521(9) . ? C26A H26C 0.9900 . ? C26A H26D 0.9900 . ? C26A C27A 1.527(5) . ? C27A H27A 1.0000 . ? C27A C30A 1.540(5) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C28A C31A 1.529(7) . ? C29A H29C 0.9900 . ? C29A H29D 0.9900 . ? C29A C31A 1.535(9) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C30A C31A 1.530(5) . ? C31A H31A 1.0000 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O3 H3A O1 0.85 1.92 2.748(10) 165.4 . yes O5 H5A O1 0.85 1.86 2.69(2) 164.8 . yes O3A H3AA O1 0.85 2.14 2.847(13) 140.1 . yes O5A H5AA O1 0.85 1.85 2.66(3) 159.0 . yes 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 P1 C1 C2 C3 -178.81(13) . . . . ? P1 C1 C6 C5 178.91(13) . . . . ? P1 C8 C9 C10 -179.03(12) . . . . ? P1 C8 C13 C12 178.86(13) . . . . ? P1 C15 C16 C17 -176.93(12) . . . . ? P1 C15 C20 C19 177.17(12) . . . . ? O1 P1 C1 C2 85.30(14) . . . . ? O1 P1 C1 C6 -91.92(14) . . . . ? O1 P1 C8 C9 171.82(12) . . . . ? O1 P1 C8 C13 -8.56(16) . . . . ? O1 P1 C15 C16 -166.84(12) . . . . ? O1 P1 C15 C20 17.36(15) . . . . ? C1 P1 C8 C9 46.99(15) . . . . ? C1 P1 C8 C13 -133.39(13) . . . . ? C1 P1 C15 C16 -41.05(15) . . . . ? C1 P1 C15 C20 143.16(12) . . . . ? C1 C2 C3 C4 -0.5(3) . . . . ? C2 C1 C6 C5 1.6(2) . . . . ? C2 C3 C4 C5 2.4(3) . . . . ? C2 C3 C4 C7 -177.15(17) . . . . ? C3 C4 C5 C6 -2.3(3) . . . . ? C4 C5 C6 C1 0.3(3) . . . . ? C6 C1 C2 C3 -1.5(2) . . . . ? C7 C4 C5 C6 177.23(18) . . . . ? C8 P1 C1 C2 -151.75(13) . . . . ? C8 P1 C1 C6 31.03(15) . . . . ? C8 P1 C15 C16 71.99(14) . . . . ? C8 P1 C15 C20 -103.81(13) . . . . ? C8 C9 C10 C11 0.3(2) . . . . ? C9 C8 C13 C12 -1.5(2) . . . . ? C9 C10 C11 C12 -1.8(2) . . . . ? C9 C10 C11 C14 176.55(15) . . . . ? C10 C11 C12 C13 1.6(2) . . . . ? C11 C12 C13 C8 0.0(3) . . . . ? C13 C8 C9 C10 1.4(2) . . . . ? C14 C11 C12 C13 -176.70(16) . . . . ? C15 P1 C1 C2 -37.97(15) . . . . ? C15 P1 C1 C6 144.81(13) . . . . ? C15 P1 C8 C9 -67.81(15) . . . . ? C15 P1 C8 C13 111.81(14) . . . . ? C15 C16 C17 C18 -0.2(2) . . . . ? C16 C15 C20 C19 1.2(2) . . . . ? C16 C17 C18 C19 1.4(2) . . . . ? C16 C17 C18 C21 -177.93(15) . . . . ? C17 C18 C19 C20 -1.3(2) . . . . ? C18 C19 C20 C15 0.0(2) . . . . ? C20 C15 C16 C17 -1.1(2) . . . . ? C21 C18 C19 C20 178.02(16) . . . . ? O2 C22 C23 C24 -58.4(9) . . . . ? O2 C22 C23 C28 -178.0(6) . . . . ? O2 C22 C27 C26 65.0(4) . . . . ? O2 C22 C27 C30 -176.0(3) . . . . ? O3 O2 C22 O4 59.6(9) . . . . ? O3 O2 C22 C23 -58.0(9) . . . . ? O3 O2 C22 C27 -178.7(5) . . . . ? O4 C22 C23 C24 -179.0(3) . . . . ? O4 C22 C23 C28 61.4(4) . . . . ? O4 C22 C27 C26 -175.1(5) . . . . ? O4 C22 C27 C30 -56.1(7) . . . . ? O5 O4 C22 O2 64.6(12) . . . . ? O5 O4 C22 C23 -172.0(10) . . . . ? O5 O4 C22 C27 -52.2(12) . . . . ? C22 C23 C24 C25 -60.4(4) . . . . ? C22 C23 C28 C31 59.8(6) . . . . ? C22 C27 C30 C31 -61.0(3) . . . . ? C23 C22 C27 C26 -58.5(7) . . . . ? C23 C22 C27 C30 60.6(6) . . . . ? C23 C24 C25 C26 60.9(4) . . . . ? C23 C24 C25 C29 -58.8(5) . . . . ? C23 C28 C31 C29 59.5(4) . . . . ? C23 C28 C31 C30 -60.1(4) . . . . ? C24 C23 C28 C31 -59.3(4) . . . . ? C24 C25 C26 C27 -60.0(4) . . . . ? C24 C25 C29 C31 59.2(5) . . . . ? C25 C26 C27 C22 59.0(6) . . . . ? C25 C26 C27 C30 -59.3(3) . . . . ? C25 C29 C31 C28 -59.3(5) . . . . ? C25 C29 C31 C30 59.7(5) . . . . ? C26 C25 C29 C31 -60.4(5) . . . . ? C26 C27 C30 C31 58.3(3) . . . . ? C27 C22 C23 C24 59.4(6) . . . . ? C27 C22 C23 C28 -60.3(7) . . . . ? C27 C30 C31 C28 60.9(3) . . . . ? C27 C30 C31 C29 -58.8(4) . . . . ? C28 C23 C24 C25 58.7(4) . . . . ? C29 C25 C26 C27 60.2(4) . . . . ? O2A C22A C23A C24A 175.6(8) . . . . ? O2A C22A C23A C28A 57.4(11) . . . . ? O2A C22A C27A C26A 176.8(3) . . . . ? O2A C22A C27A C30A -64.0(5) . . . . ? O3A O2A C22A O4A -58.4(12) . . . . ? O3A O2A C22A C23A 58.8(11) . . . . ? O3A O2A C22A C27A 179.1(6) . . . . ? O4A C22A C23A C24A -63.6(6) . . . . ? O4A C22A C23A C28A 178.2(4) . . . . ? O4A C22A C27A C26A 56.7(10) . . . . ? O4A C22A C27A C30A 175.9(7) . . . . ? O5A O4A C22A O2A -62.0(17) . . . . ? O5A O4A C22A C23A 174.2(13) . . . . ? O5A O4A C22A C27A 54.1(16) . . . . ? C22A C23A C24A C25A -59.2(7) . . . . ? C22A C23A C28A C31A 59.3(6) . . . . ? C22A C27A C30A C31A -59.2(7) . . . . ? C23A C22A C27A C26A -59.8(7) . . . . ? C23A C22A C27A C30A 59.4(9) . . . . ? C23A C24A C25A C26A 60.5(4) . . . . ? C23A C24A C25A C29A -60.2(5) . . . . ? C23A C28A C31A C29A 58.9(6) . . . . ? C23A C28A C31A C30A -59.4(5) . . . . ? C24A C23A C28A C31A -59.0(5) . . . . ? C24A C25A C26A C27A -61.0(4) . . . . ? C24A C25A C29A C31A 59.7(7) . . . . ? C25A C26A C27A C22A 60.5(5) . . . . ? C25A C26A C27A C30A -58.9(4) . . . . ? C25A C29A C31A C28A -58.8(7) . . . . ? C25A C29A C31A C30A 60.2(6) . . . . ? C26A C25A C29A C31A -60.5(7) . . . . ? C26A C27A C30A C31A 60.1(4) . . . . ? C27A C22A C23A C24A 59.1(9) . . . . ? C27A C22A C23A C28A -59.1(8) . . . . ? C27A C30A C31A C28A 58.9(5) . . . . ? C27A C30A C31A C29A -60.3(5) . . . . ? C28A C23A C24A C25A 59.0(5) . . . . ? C29A C25A C26A C27A 59.6(5) . . . . ?