#------------------------------------------------------------------------------ #$Date: 2024-06-15 01:10:55 +0300 (Sat, 15 Jun 2024) $ #$Revision: 292399 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571889.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_1571889 loop_ _publ_author_name 'Zhao, Yankun' 'Yan, Hongya' 'Zhang, Yulian' 'Zhou, Tao' 'Tian, Mengxing' 'Zhang, Chongzhou' 'Yuan, Shan' 'Qiu, Hanyue' 'He, Ling' 'Zhang, Min' _publ_section_title ; Catalytic Asymmetric Intramolecular Propargylation of Cyclopropanols to Access the Cuparane Core ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02504K _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_moiety 'C29 H28 O4' _chemical_formula_sum 'C29 H28 O4' _chemical_formula_weight 440.51 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-05-31 _audit_creation_method ; Olex2 1.5 (compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410) ; _audit_update_record ; 2023-12-22 deposited with the CCDC. 2024-06-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.054(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.4747(4) _cell_length_b 6.58280(10) _cell_length_c 15.4889(4) _cell_measurement_reflns_used 10545 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 70.3850 _cell_measurement_theta_min 3.9390 _cell_volume 1194.81(6) _computing_cell_refinement 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0892 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -72.00 -37.00 1.00 1.00 -- 0.00 -38.00 0.00 35 2 \w -29.00 -2.00 1.00 1.00 -- 0.00 88.00 74.00 27 3 \w -6.00 26.00 1.00 1.00 -- 0.00 -38.00 0.00 32 4 \w -66.00 -31.00 1.00 1.00 -- 0.00 -57.00 -60.00 35 5 \w 29.00 64.00 1.00 1.00 -- 0.00 57.00 -60.00 35 6 \w 0.00 31.00 1.00 1.00 -- 0.00 88.00 74.00 31 7 \w -16.00 19.00 1.00 1.00 -- 0.00 -57.00 -60.00 35 8 \w 24.00 60.00 1.00 1.00 -- 54.00 77.00 90.00 36 9 \w -15.00 75.00 1.00 1.00 -- 54.00 -57.00 -60.00 90 10 \w 23.00 107.00 1.00 1.00 -- 54.00-125.00 120.00 84 11 \w 25.00 55.00 1.00 1.00 -- 54.00 77.00-180.00 30 12 \w 24.00 58.00 1.00 1.00 -- 54.00 77.00 -90.00 34 13 \w 24.00 65.00 1.00 1.00 -- 54.00 77.00 60.00 41 14 \w 64.00 120.00 1.00 1.00 -- 54.00 77.00 -30.00 56 15 \w 24.00 60.00 1.00 1.00 -- 54.00 77.00 -60.00 36 16 \w 27.00 57.00 1.00 1.00 -- 54.00 77.00 0.00 30 17 \w -6.00 74.00 1.00 1.00 -- 54.00 -57.00 120.00 80 18 \w 73.00 123.00 1.00 1.00 -- 54.00 77.00 60.00 50 19 \w 78.00 118.00 1.00 1.00 -- 54.00 77.00 0.00 40 20 \w 80.00 113.00 1.00 1.00 -- 54.00 77.00-180.00 33 21 \w 78.00 122.00 1.00 1.00 -- 54.00 77.00 -90.00 44 22 \w 74.00 121.00 1.00 1.00 -- 54.00 77.00-120.00 47 23 \w 25.00 65.00 1.00 1.00 -- 54.00 77.00-150.00 40 24 \w 32.00 57.00 1.00 1.00 -- 54.00 77.00-120.00 25 25 \w 25.00 57.00 1.00 1.00 -- 54.00 77.00 30.00 32 26 \w 25.00 59.00 1.00 1.00 -- 54.00 77.00 -30.00 34 27 \w -6.00 75.00 1.00 1.00 -- 54.00 -57.00-150.00 81 28 \w 87.00 124.00 1.00 1.00 -- 54.00 77.00-150.00 37 29 \w 24.00 101.00 1.00 1.00 -- 54.00 77.00 150.00 77 30 \w 83.00 109.00 1.00 1.00 -- 54.00 77.00 90.00 26 31 \w 26.00 58.00 1.00 1.00 -- 54.00 77.00 120.00 32 32 \w 78.00 105.00 1.00 1.00 -- 108.00 77.00 120.00 27 33 \w 78.00 104.00 1.00 1.00 -- 108.00 77.00 -30.00 26 34 \w 79.00 105.00 1.00 1.00 -- 108.00 77.00-150.00 26 35 \w 127.00 178.00 1.00 1.00 -- 108.00 77.00 30.00 51 36 \w 78.00 104.00 1.00 1.00 -- 108.00 77.00 30.00 26 37 \w 86.00 136.00 1.00 1.00 -- 108.00 63.00 -60.00 50 38 \w 134.00 178.00 1.00 1.00 -- 108.00 77.00 -60.00 44 39 \w 129.00 155.00 1.00 1.00 -- 108.00 77.00-120.00 26 40 \w 81.00 107.00 1.00 1.00 -- 108.00 77.00-120.00 26 41 \w 86.00 133.00 1.00 1.00 -- 108.00 63.00 0.00 47 42 \w 102.00 137.00 1.00 1.00 -- 108.00 -77.00 150.00 35 43 \w 121.00 177.00 1.00 1.00 -- 108.00 77.00 2.29 56 44 \w 39.00 80.00 1.00 1.00 -- 108.00 -77.00 150.00 41 45 \w 87.00 140.00 1.00 1.00 -- 108.00 50.00-120.00 53 46 \w 87.00 148.00 1.00 1.00 -- 108.00 63.00-150.00 61 47 \w 106.00 177.00 1.00 1.00 -- 108.00 111.00 150.00 71 48 \w 81.00 109.00 1.00 1.00 -- 108.00-111.00 30.00 28 49 \w 78.00 110.00 1.00 1.00 -- 108.00 77.00-180.00 32 50 \w 78.00 104.00 1.00 1.00 -- 108.00 77.00 -60.00 26 51 \w 94.00 152.00 1.00 1.00 -- 108.00 50.00 -90.00 58 52 \w 133.00 171.00 1.00 1.00 -- 108.00 77.00 -90.00 38 53 \w 80.00 105.00 1.00 1.00 -- 108.00 77.00 -90.00 25 54 \w 47.00 73.00 1.00 1.00 -- 108.00 -63.00 -60.00 26 55 \w 74.00 135.00 1.00 1.00 -- 108.00 -77.00-120.00 61 56 \w 109.00 146.00 1.00 1.00 -- 108.00 -91.00 90.00 37 57 \w 143.00 169.00 1.00 1.00 -- 108.00 63.00-180.00 26 58 \w 62.00 113.00 1.00 1.00 -- 108.00-111.00 150.00 51 59 \w 87.00 127.00 1.00 1.00 -- 108.00 63.00-120.00 40 60 \w 86.00 112.00 1.00 1.00 -- 108.00 63.00 120.00 26 61 \w 82.00 149.00 1.00 1.00 -- 108.00 38.00 60.00 67 62 \w 62.00 88.00 1.00 1.00 -- 108.00 -91.00 90.00 26 63 \w 86.00 122.00 1.00 1.00 -- 108.00 63.00-180.00 36 64 \w 37.00 100.00 1.00 1.00 -- 108.00-111.00 90.00 63 65 \w 45.00 111.00 1.00 1.00 -- 108.00-111.00 -30.00 66 66 \w 82.00 133.00 1.00 1.00 -- 108.00 38.00 150.00 51 67 \w 119.00 145.00 1.00 1.00 -- 108.00 77.00 60.00 26 68 \w 141.00 167.00 1.00 1.00 -- 108.00 38.00 30.00 26 69 \w 82.00 110.00 1.00 1.00 -- 108.00 38.00 30.00 28 70 \w 79.00 107.00 1.00 1.00 -- 108.00 77.00 60.00 28 71 \w 153.00 178.00 1.00 1.00 -- 108.00 38.00 -60.00 25 72 \w 82.00 112.00 1.00 1.00 -- 108.00 38.00 -60.00 30 73 \w 107.00 132.00 1.00 1.00 -- 108.00 77.00 150.00 25 74 \w 78.00 104.00 1.00 1.00 -- 108.00 77.00 90.00 26 75 \w 79.00 130.00 1.00 1.00 -- 108.00 -50.00 0.00 51 76 \w 42.00 67.00 1.00 1.00 -- 108.00 -50.00 0.00 25 77 \w 78.00 104.00 1.00 1.00 -- 108.00 77.00 150.00 26 78 \w 92.00 117.00 1.00 1.00 -- 108.00 50.00-150.00 25 79 \w 86.00 123.00 1.00 1.00 -- 108.00 63.00 60.00 37 80 \w 37.00 63.00 1.00 1.00 -- 108.00-111.00-120.00 26 81 \w 72.00 108.00 1.00 1.00 -- 108.00-111.00-120.00 36 82 \w 86.00 151.00 1.00 1.00 -- 108.00 63.00 90.00 65 83 \w 141.00 167.00 1.00 1.00 -- 108.00 77.00 120.00 26 84 \w 89.00 115.00 1.00 1.00 -- 108.00 50.00 120.00 26 85 \w 133.00 159.00 1.00 1.00 -- 108.00 50.00 120.00 26 86 \w 42.00 115.00 1.00 1.00 -- 108.00 -25.00-150.00 73 87 \w 133.00 173.00 1.00 1.00 -- 108.00 77.00-150.00 40 88 \w 88.00 173.00 1.00 1.00 -- 108.00 55.00 -27.69 85 89 \w 78.00 104.00 1.00 1.00 -- 108.00 77.00 2.29 26 90 \w 93.00 130.00 1.00 1.00 -- 108.00 50.00 90.00 37 91 \w 78.00 178.00 1.00 1.00 -- 108.00 77.00 133.27 100 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0113107000 _diffrn_orient_matrix_UB_12 -0.1030473000 _diffrn_orient_matrix_UB_13 -0.0920258000 _diffrn_orient_matrix_UB_21 0.0610224000 _diffrn_orient_matrix_UB_22 0.1816463000 _diffrn_orient_matrix_UB_23 -0.0256106000 _diffrn_orient_matrix_UB_31 0.1158768000 _diffrn_orient_matrix_UB_32 -0.1056567000 _diffrn_orient_matrix_UB_33 0.0456690000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_unetI/netI 0.0196 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 20099 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.538 _diffrn_reflns_theta_min 3.037 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.643 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.12259 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.224 _exptl_crystal_description block _exptl_crystal_F_000 468 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.178 _refine_diff_density_min -0.173 _refine_diff_density_rms 0.033 _refine_ls_abs_structure_details ; Flack x determined using 1820 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.06(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 302 _refine_ls_number_reflns 4544 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0387 _refine_ls_R_factor_gt 0.0364 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0889P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0964 _refine_ls_wR_factor_ref 0.0999 _reflns_Friedel_coverage 0.826 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.992 _reflns_number_gt 4267 _reflns_number_total 4544 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 20230531-zyk11032-1_a.res in P2(1) 20230531-zyk11032-1.res created by SHELXL-2018/3 at 16:56:17 on 31-May-2023 REM Old TITL 20230531-Zhang Min-ZYK11032-1_auto in P2(1)/m REM SHELXT solution in P2(1): R1 0.139, Rweak 0.032, Alpha 0.004 REM 1.470 for 4 systematic absences, Orientation as input REM Flack x = 0.022 ( 0.068 ) from 1867 Parsons' quotients REM Formula found by SHELXT: C28 O5 CELL 1.54184 12.4747 6.5828 15.4889 90 110.054 90 ZERR 2 0.0004 0.0001 0.0004 0 0.003 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 58 56 8 L.S. 30 PLAN 2 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.057900 0.088900 FVAR 1.10706 O2 3 0.510412 0.396074 0.824261 11.00000 0.07469 0.06570 = 0.04800 0.00089 0.00595 0.01275 O4 3 1.199666 0.060138 0.848815 11.00000 0.06351 0.10281 = 0.09103 -0.02110 0.03053 -0.01066 O3 3 0.459281 0.079775 0.773027 11.00000 0.08131 0.06650 = 0.07966 0.00129 -0.00096 0.00694 C8 1 0.293142 0.683692 0.411516 11.00000 0.07191 0.04869 = 0.05180 -0.00347 0.02040 -0.00006 C13 1 0.440202 0.475810 0.739404 11.00000 0.05953 0.05442 = 0.04563 0.00001 0.01122 0.01248 C22 1 0.909770 -0.010761 0.858799 11.00000 0.05392 0.05165 = 0.03925 -0.00108 0.00665 0.00412 C10 1 0.306997 0.643578 0.572290 11.00000 0.05119 0.03820 = 0.04949 -0.00269 0.01763 0.00251 C3 1 0.112494 0.641871 0.437908 11.00000 0.05726 0.04638 = 0.06082 0.00034 0.00828 -0.00493 AFIX 23 H3A 2 0.113236 0.505374 0.414527 11.00000 -1.20000 H3B 2 0.075881 0.639184 0.483951 11.00000 -1.20000 AFIX 0 C11 1 0.257700 0.558902 0.632030 11.00000 0.04809 0.05490 = 0.05625 0.00579 0.01901 0.00489 AFIX 43 H11 2 0.178679 0.558936 0.615774 11.00000 -1.20000 AFIX 0 C21 1 0.820304 -0.152613 0.841265 11.00000 0.06033 0.05364 = 0.05770 -0.00474 0.01488 0.00274 AFIX 43 H21 2 0.826305 -0.277044 0.814853 11.00000 -1.20000 AFIX 0 C4 1 0.235740 0.728824 0.478638 11.00000 0.05270 0.03888 = 0.04885 -0.00132 0.01710 -0.00087 C12 1 0.323890 0.474355 0.715381 11.00000 0.06484 0.06125 = 0.05449 0.00890 0.02648 0.00620 AFIX 43 H12 2 0.289647 0.417461 0.754394 11.00000 -1.20000 AFIX 0 C16 1 0.515208 0.190961 0.832557 11.00000 0.05738 0.06685 = 0.05226 0.00683 0.02076 0.01105 O1 3 0.066591 1.150514 0.361042 11.00000 0.15213 0.05281 = 0.10705 0.01505 -0.03330 0.01022 C26 1 0.986530 0.322017 0.914933 11.00000 0.07521 0.05664 = 0.05012 -0.00977 0.00996 -0.00332 AFIX 43 H26 2 0.978763 0.448800 0.938619 11.00000 -1.20000 AFIX 0 C28 1 0.796613 0.218691 0.917233 11.00000 0.06726 0.05594 = 0.04287 0.00137 0.01132 0.01465 AFIX 43 H28 2 0.788061 0.343572 0.942191 11.00000 -1.20000 AFIX 0 C15 1 0.425163 0.644520 0.600376 11.00000 0.05347 0.06419 = 0.05640 0.00341 0.02197 -0.00071 AFIX 43 H15 2 0.460431 0.701763 0.562144 11.00000 -1.20000 AFIX 0 C27 1 0.897270 0.180521 0.896852 11.00000 0.05950 0.05271 = 0.03823 0.00088 0.00809 0.00634 C14 1 0.491825 0.562928 0.683427 11.00000 0.04970 0.07228 = 0.06000 -0.00045 0.01494 0.00407 AFIX 43 H14 2 0.570977 0.566970 0.701269 11.00000 -1.20000 AFIX 0 C23 1 1.011772 -0.054417 0.841233 11.00000 0.05927 0.06051 = 0.04840 -0.00332 0.01261 0.00337 AFIX 43 H23 2 1.020172 -0.178633 0.815665 11.00000 -1.20000 AFIX 0 C5 1 0.212898 0.964871 0.478774 11.00000 0.05853 0.03939 = 0.05489 -0.00320 0.01525 -0.00009 C6 1 0.179851 1.026353 0.561632 11.00000 0.06732 0.05771 = 0.06848 -0.01041 0.02125 0.01206 AFIX 137 H6A 2 0.123575 0.933639 0.567910 11.00000 -1.50000 H6B 2 0.149048 1.161482 0.552676 11.00000 -1.50000 H6C 2 0.246207 1.022492 0.616269 11.00000 -1.50000 AFIX 0 C19 1 0.712143 0.077762 0.901310 11.00000 0.05612 0.06734 = 0.04078 0.00922 0.01082 0.01395 C9 1 0.336632 0.641021 0.358064 11.00000 0.10971 0.08147 = 0.06771 -0.01153 0.04808 -0.00149 AFIX 163 H9 2 0.371229 0.607077 0.315542 11.00000 -1.20000 AFIX 0 C20 1 0.724613 -0.110686 0.862396 11.00000 0.05914 0.06216 = 0.05599 0.00004 0.01295 -0.00099 AFIX 43 H20 2 0.667168 -0.207607 0.850954 11.00000 -1.20000 AFIX 0 C24 1 1.097320 0.085144 0.861732 11.00000 0.05456 0.07581 = 0.04831 -0.00490 0.01034 -0.00094 C25 1 1.084556 0.276730 0.898348 11.00000 0.06561 0.07341 = 0.05806 -0.01187 0.00975 -0.01427 AFIX 43 H25 2 1.142981 0.372024 0.911154 11.00000 -1.20000 AFIX 0 C2 1 0.051771 0.787552 0.360700 11.00000 0.06139 0.05823 = 0.06338 0.00104 0.00304 -0.00363 AFIX 23 H2A 2 0.063816 0.749205 0.304249 11.00000 -1.20000 H2B 2 -0.029558 0.789847 0.349853 11.00000 -1.20000 AFIX 0 C1 1 0.104902 0.991265 0.394201 11.00000 0.08300 0.04783 = 0.06112 0.00343 0.00693 0.00630 C17 1 0.604074 0.126750 0.922394 11.00000 0.06408 0.08359 = 0.04845 0.01188 0.02129 0.01816 AFIX 13 H17 2 0.619928 0.241945 0.965015 11.00000 -1.20000 AFIX 0 C7 1 0.310085 1.099151 0.475329 11.00000 0.08781 0.04613 = 0.10463 -0.00710 0.04274 -0.01450 AFIX 137 H7A 2 0.375030 1.079584 0.530117 11.00000 -1.50000 H7B 2 0.286732 1.238839 0.471086 11.00000 -1.50000 H7C 2 0.330032 1.064061 0.422603 11.00000 -1.50000 AFIX 0 C18 1 0.560052 -0.049026 0.964566 11.00000 0.09110 0.12184 = 0.08477 0.04436 0.04592 0.02351 AFIX 137 H18A 2 0.494082 -0.006014 0.978226 11.00000 -1.50000 H18B 2 0.618484 -0.091767 1.020166 11.00000 -1.50000 H18C 2 0.539804 -0.160247 0.921928 11.00000 -1.50000 AFIX 0 C29 1 1.218080 -0.131249 0.812008 11.00000 0.07321 0.11138 = 0.09561 -0.02258 0.03821 0.00307 AFIX 137 H29A 2 1.159526 -0.153102 0.753496 11.00000 -1.50000 H29B 2 1.215738 -0.238258 0.853433 11.00000 -1.50000 H29C 2 1.291308 -0.130560 0.804446 11.00000 -1.50000 AFIX 0 HKLF 4 REM 20230531-zyk11032-1_a.res in P2(1) REM wR2 = 0.0999, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0364 for 4267 Fo > 4sig(Fo) and 0.0387 for all 4544 data REM 302 parameters refined using 1 restraints END WGHT 0.0579 0.0889 REM Highest difference peak 0.178, deepest hole -0.173, 1-sigma level 0.033 Q1 1 0.1409 1.1300 0.3494 11.00000 0.05 0.18 Q2 1 0.2420 0.8967 0.3440 11.00000 0.05 0.11 REM The information below was added by Olex2. REM REM R1 = 0.0364 for 4267 Fo > 4sig(Fo) and 0.0387 for all 20113 data REM 302 parameters refined using n/a restraints REM Highest difference peak 0.18, deepest hole -0.17 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0387 REM R1_gt = 0.0364 REM wR_ref = 0.0999 REM GOOF = 1.039 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 20113 REM Reflections_gt = 4267 REM Parameters = 302 REM Hole = -0.17 REM Peak = 0.18 REM Flack = -0.06(8) ; _cod_data_source_file d4sc02504k2.cif _cod_data_source_block 20230531-zyk11032-1 _cod_database_code 1571889 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C29 H28 O4' _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. ; _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 2.a Ternary CH refined with riding coordinates: C17(H17) 2.b Secondary CH2 refined with riding coordinates: C3(H3A,H3B), C2(H2A,H2B) 2.c Aromatic/amide H refined with riding coordinates: C11(H11), C21(H21), C12(H12), C26(H26), C28(H28), C15(H15), C14(H14), C23(H23), C20(H20), C25(H25) 2.d Idealised Me refined as rotating group: C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C) 2.e : C9(H9) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 5.483 _oxdiff_exptl_absorpt_empirical_full_min 0.457 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 O2 O 0.51041(16) 0.3961(3) 0.82426(11) 0.0667(5) Uani 1 1 d . . . . . O4 O 1.19967(17) 0.0601(4) 0.84882(15) 0.0847(6) Uani 1 1 d . . . . . O3 O 0.45928(19) 0.0798(3) 0.77303(15) 0.0832(6) Uani 1 1 d . . . . . C8 C 0.2931(2) 0.6837(3) 0.41152(15) 0.0577(5) Uani 1 1 d . . . . . C13 C 0.4402(2) 0.4758(4) 0.73940(15) 0.0550(5) Uani 1 1 d . . . . . C22 C 0.90977(19) -0.0108(3) 0.85880(13) 0.0507(5) Uani 1 1 d . . . . . C10 C 0.30700(17) 0.6436(3) 0.57229(14) 0.0462(4) Uani 1 1 d . . . . . C3 C 0.1125(2) 0.6419(4) 0.43791(16) 0.0579(5) Uani 1 1 d . . . . . H3A H 0.113236 0.505374 0.414527 0.070 Uiso 1 1 calc R U . . . H3B H 0.075881 0.639184 0.483951 0.070 Uiso 1 1 calc R U . . . C11 C 0.25770(19) 0.5589(4) 0.63203(15) 0.0528(5) Uani 1 1 d . . . . . H11 H 0.178679 0.558936 0.615774 0.063 Uiso 1 1 calc R U . . . C21 C 0.8203(2) -0.1526(4) 0.84127(16) 0.0586(5) Uani 1 1 d . . . . . H21 H 0.826305 -0.277044 0.814853 0.070 Uiso 1 1 calc R U . . . C4 C 0.23574(18) 0.7288(3) 0.47864(14) 0.0469(4) Uani 1 1 d . . . . . C12 C 0.3239(2) 0.4744(4) 0.71538(15) 0.0586(5) Uani 1 1 d . . . . . H12 H 0.289647 0.417461 0.754394 0.070 Uiso 1 1 calc R U . . . C16 C 0.5152(2) 0.1910(4) 0.83256(16) 0.0583(6) Uani 1 1 d . . . . . O1 O 0.0666(3) 1.1505(4) 0.36104(19) 0.1241(11) Uani 1 1 d . . . . . C26 C 0.9865(2) 0.3220(4) 0.91493(16) 0.0636(6) Uani 1 1 d . . . . . H26 H 0.978763 0.448800 0.938619 0.076 Uiso 1 1 calc R U . . . C28 C 0.7966(2) 0.2187(4) 0.91723(14) 0.0573(5) Uani 1 1 d . . . . . H28 H 0.788061 0.343572 0.942191 0.069 Uiso 1 1 calc R U . . . C15 C 0.42516(19) 0.6445(4) 0.60038(15) 0.0572(5) Uani 1 1 d . . . . . H15 H 0.460431 0.701763 0.562144 0.069 Uiso 1 1 calc R U . . . C27 C 0.89727(19) 0.1805(3) 0.89685(13) 0.0524(5) Uani 1 1 d . . . . . C14 C 0.4918(2) 0.5629(4) 0.68343(16) 0.0617(6) Uani 1 1 d . . . . . H14 H 0.570977 0.566970 0.701269 0.074 Uiso 1 1 calc R U . . . C23 C 1.0118(2) -0.0544(4) 0.84123(15) 0.0576(5) Uani 1 1 d . . . . . H23 H 1.020172 -0.178633 0.815665 0.069 Uiso 1 1 calc R U . . . C5 C 0.2129(2) 0.9649(3) 0.47877(15) 0.0520(5) Uani 1 1 d . . . . . C6 C 0.1799(2) 1.0264(4) 0.56163(17) 0.0650(6) Uani 1 1 d . . . . . H6A H 0.123575 0.933639 0.567910 0.098 Uiso 1 1 calc R U . . . H6B H 0.149048 1.161482 0.552676 0.098 Uiso 1 1 calc R U . . . H6C H 0.246207 1.022492 0.616269 0.098 Uiso 1 1 calc R U . . . C19 C 0.7121(2) 0.0778(4) 0.90131(14) 0.0563(5) Uani 1 1 d . . . . . C9 C 0.3366(3) 0.6410(5) 0.3581(2) 0.0817(8) Uani 1 1 d . . . . . H9 H 0.371229 0.607077 0.315542 0.098 Uiso 1 1 calc R U . . . C20 C 0.7246(2) -0.1107(4) 0.86240(16) 0.0609(6) Uani 1 1 d . . . . . H20 H 0.667168 -0.207607 0.850954 0.073 Uiso 1 1 calc R U . . . C24 C 1.0973(2) 0.0851(4) 0.86173(15) 0.0615(6) Uani 1 1 d . . . . . C25 C 1.0846(2) 0.2767(5) 0.89835(17) 0.0687(7) Uani 1 1 d . . . . . H25 H 1.142981 0.372024 0.911154 0.082 Uiso 1 1 calc R U . . . C2 C 0.0518(2) 0.7876(4) 0.36070(18) 0.0658(6) Uani 1 1 d . . . . . H2A H 0.063816 0.749205 0.304249 0.079 Uiso 1 1 calc R U . . . H2B H -0.029558 0.789847 0.349853 0.079 Uiso 1 1 calc R U . . . C1 C 0.1049(3) 0.9913(4) 0.39420(18) 0.0686(7) Uani 1 1 d . . . . . C17 C 0.6041(2) 0.1268(5) 0.92239(16) 0.0649(6) Uani 1 1 d . . . . . H17 H 0.619928 0.241945 0.965015 0.078 Uiso 1 1 calc R U . . . C7 C 0.3101(3) 1.0992(4) 0.4753(2) 0.0770(8) Uani 1 1 d . . . . . H7A H 0.375030 1.079584 0.530117 0.115 Uiso 1 1 calc R U . . . H7B H 0.286732 1.238839 0.471086 0.115 Uiso 1 1 calc R U . . . H7C H 0.330032 1.064061 0.422603 0.115 Uiso 1 1 calc R U . . . C18 C 0.5601(3) -0.0490(6) 0.9646(2) 0.0952(11) Uani 1 1 d . . . . . H18A H 0.494082 -0.006014 0.978226 0.143 Uiso 1 1 calc R U . . . H18B H 0.618484 -0.091767 1.020166 0.143 Uiso 1 1 calc R U . . . H18C H 0.539804 -0.160247 0.921928 0.143 Uiso 1 1 calc R U . . . C29 C 1.2181(3) -0.1312(6) 0.8120(2) 0.0910(10) Uani 1 1 d . . . . . H29A H 1.159526 -0.153102 0.753496 0.136 Uiso 1 1 calc R U . . . H29B H 1.215738 -0.238258 0.853433 0.136 Uiso 1 1 calc R U . . . H29C H 1.291308 -0.130560 0.804446 0.136 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O2 0.0747(11) 0.0657(10) 0.0480(8) 0.0009(7) 0.0060(8) 0.0128(9) O4 0.0635(11) 0.1028(15) 0.0910(14) -0.0211(12) 0.0305(10) -0.0107(11) O3 0.0813(13) 0.0665(11) 0.0797(12) 0.0013(10) -0.0010(10) 0.0069(10) C8 0.0719(14) 0.0487(11) 0.0518(11) -0.0035(9) 0.0204(10) -0.0001(10) C13 0.0595(13) 0.0544(11) 0.0456(10) 0.0000(9) 0.0112(9) 0.0125(10) C22 0.0539(12) 0.0516(11) 0.0393(9) -0.0011(9) 0.0067(8) 0.0041(9) C10 0.0512(11) 0.0382(9) 0.0495(10) -0.0027(8) 0.0176(9) 0.0025(8) C3 0.0573(13) 0.0464(10) 0.0608(12) 0.0003(10) 0.0083(10) -0.0049(10) C11 0.0481(11) 0.0549(11) 0.0562(11) 0.0058(10) 0.0190(9) 0.0049(9) C21 0.0603(13) 0.0536(12) 0.0577(12) -0.0047(10) 0.0149(10) 0.0027(10) C4 0.0527(11) 0.0389(9) 0.0489(10) -0.0013(8) 0.0171(9) -0.0009(8) C12 0.0648(14) 0.0612(13) 0.0545(11) 0.0089(10) 0.0265(11) 0.0062(11) C16 0.0574(13) 0.0668(15) 0.0523(12) 0.0068(11) 0.0208(10) 0.0111(11) O1 0.152(2) 0.0528(11) 0.1070(17) 0.0151(12) -0.0333(16) 0.0102(14) C26 0.0752(16) 0.0566(13) 0.0501(12) -0.0098(10) 0.0100(11) -0.0033(11) C28 0.0673(14) 0.0559(12) 0.0429(10) 0.0014(9) 0.0113(10) 0.0146(11) C15 0.0535(12) 0.0642(13) 0.0564(12) 0.0034(10) 0.0220(10) -0.0007(10) C27 0.0595(12) 0.0527(12) 0.0382(9) 0.0009(8) 0.0081(9) 0.0063(9) C14 0.0497(12) 0.0723(15) 0.0600(12) -0.0004(12) 0.0149(10) 0.0041(11) C23 0.0593(13) 0.0605(13) 0.0484(10) -0.0033(10) 0.0126(10) 0.0034(10) C5 0.0585(12) 0.0394(10) 0.0549(11) -0.0032(9) 0.0152(10) -0.0001(9) C6 0.0673(14) 0.0577(14) 0.0685(14) -0.0104(11) 0.0212(12) 0.0121(11) C19 0.0561(12) 0.0673(13) 0.0408(9) 0.0092(9) 0.0108(9) 0.0139(11) C9 0.110(2) 0.0815(18) 0.0677(15) -0.0115(14) 0.0481(16) -0.0015(18) C20 0.0591(13) 0.0622(13) 0.0560(12) 0.0000(10) 0.0130(10) -0.0010(11) C24 0.0546(12) 0.0758(15) 0.0483(11) -0.0049(11) 0.0103(9) -0.0009(11) C25 0.0656(15) 0.0734(16) 0.0581(13) -0.0119(12) 0.0097(12) -0.0143(13) C2 0.0614(14) 0.0582(13) 0.0634(14) 0.0010(11) 0.0030(11) -0.0036(11) C1 0.0830(17) 0.0478(12) 0.0611(13) 0.0034(11) 0.0069(12) 0.0063(12) C17 0.0641(14) 0.0836(18) 0.0484(11) 0.0119(12) 0.0213(10) 0.0182(13) C7 0.0878(19) 0.0461(13) 0.105(2) -0.0071(13) 0.0427(17) -0.0145(12) C18 0.091(2) 0.122(3) 0.0848(19) 0.044(2) 0.0459(18) 0.024(2) C29 0.0732(18) 0.111(3) 0.096(2) -0.023(2) 0.0382(17) 0.0031(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 1 28.73 0.76 0 0 2 304.39 2.93 0 0 -2 256.99 3.85 0 0 -3 5181.6 44.32 0 0 -4 9999 70.95 0 0 -4 9426.82 71.02 0 0 -5 13.26 2.02 0 0 5 9.1 0.79 0 0 -5 8.66 0.86 0 0 -5 9.55 1.44 0 0 5 9.37 0.94 0 0 5 9.83 0.92 0 0 -5 8.57 1.31 0 0 -6 2.45 0.52 0 0 6 3.44 0.58 0 0 6 2.41 0.6 0 0 -6 2.49 1.01 0 0 6 3.21 0.59 0 0 -6 4.73 1.22 0 0 7 67.87 2.57 0 0 7 64.62 3.07 0 0 7 65.66 2.79 0 0 -7 65.74 4.34 0 0 8 10.71 1.16 0 0 -8 11.99 2.25 0 0 8 12.44 1.31 0 0 8 10.1 1.34 0 0 -8 14.48 2.29 0 0 9 194.81 5.78 0 0 -9 235.95 9.82 0 0 9 203.72 6.57 0 0 -9 223.16 8.91 0 0 10 42.44 3.19 0 0 -10 43.35 4.56 0 0 10 40.69 2.73 0 0 -10 38.57 3.82 0 0 11 101.68 5.36 0 0 -11 118.42 7.85 0 0 12 139.86 6.57 0 0 -12 155.11 9.11 0 0 12 145.58 5.29 0 0 12 150.3 5.48 0 0 12 155.03 7.69 0 0 12 139.4 5.15 0 0 -13 39.34 4.53 0 0 13 29.5 3.09 0 0 13 36.64 2.83 0 0 13 33.9 2.63 0 0 -13 30.33 3.81 0 0 13 31.79 2.48 0 0 -13 36.05 4.46 0 0 13 32.82 3.57 0 0 13 32.53 2.45 0 0 14 8.67 1.34 0 0 -14 10.42 2.54 0 0 14 8.16 1.66 0 0 14 8.57 1.34 0 0 -14 10.52 2.26 0 0 15 39.38 2.57 0 0 -15 50.66 4.28 0 0 15 50.19 3.11 0 0 -15 52.46 4.74 0 0 -16 35.6 3.16 0 0 -16 34 3.39 0 0 16 33.21 2.35 0 0 17 4.52 0.79 0 0 17 4.49 0.91 0 0 -17 6.23 1.2 0 0 -17 5.36 1.05 0 0 -17 4.2 1 0 0 -17 6.72 1.37 0 0 -17 4.47 0.94 0 -1 0 0.24 0.19 0 1 0 14.38 0.86 0 1 -1 1881.61 17.6 0 -1 1 1903.64 16.21 0 -1 1 1851.31 17.78 0 -1 -1 1936.49 17.56 0 1 3 2609.56 23.79 0 1 -3 2496.35 21.86 0 -1 3 2398.15 22.8 0 -1 -3 2465.56 23.16 0 1 3 2692.2 23.67 0 -1 3 2503.86 22.2 0 1 -3 2674.25 27.03 0 -1 -4 1951.22 23.57 0 -1 -4 1711.6 16.78 0 1 4 1787.77 17.7 0 1 4 1796.74 17.9 0 -1 -4 1758.61 19.96 0 -1 4 1830.16 17.21 0 -1 4 1668.38 16.51 0 1 4 1836.48 17.43 0 1 -4 1699.3 21.73 0 -1 4 1745.1 19.47 0 1 -5 690.77 10.61 0 -1 -5 664.82 13.48 0 -1 -5 660.48 7.51 0 1 5 657.71 8.94 0 -1 5 654.14 7.44 0 1 5 685.06 8.73 0 -1 -5 659.77 10.87 0 -1 5 618.43 10.29 0 1 -5 650.68 12.62 0 -1 5 654.11 8.49 0 -1 5 653.58 9.37 0 1 5 650.89 8.73 0 1 -6 323.57 7.54 0 -1 -6 354.19 10.14 0 1 6 337.36 6.09 0 -1 6 321.42 7.3 0 1 6 317.01 6.18 0 -1 -6 355.18 8.99 0 1 6 340.33 6.31 0 -1 6 336.83 6.55 0 1 -6 320.56 9.2 0 -1 -7 167.86 7.5 0 1 7 147.66 4.06 0 -1 7 143.26 5.08 0 -1 -7 161.6 6.62 0 1 7 145.6 4.36 0 1 -7 145.45 6.72 0 1 7 151.09 4.33 0 -1 -8 690.08 16.85 0 1 8 674.15 10.43 0 1 8 637.96 10.61 0 1 -8 669.49 16.24 0 1 8 672.47 11.52 0 -1 8 649.43 12.54 0 -1 -9 157.8 8.15 0 1 9 159.6 4.82 0 -1 9 144.39 5.91 0 -1 -9 169.41 8.02 0 1 -9 154.17 6.93 0 1 9 156.17 5.53 0 1 9 147.81 4.85 0 1 -9 157.54 8.17 0 -1 -10 513.62 15.69 0 1 10 499.45 9.69 0 1 10 494.83 11.15 0 1 -10 523.11 15.97 0 -1 -10 530.33 15.4 0 1 10 480.51 9.81 0 -1 10 470.02 11.89 0 -1 10 506.71 10.22 0 1 -10 502.32 13.78 0 -1 -11 154.69 8.58 0 -1 11 154.35 5.72 0 1 -11 160.07 9.1 0 -1 -11 171.09 8.86 0 1 11 141.21 6.1 0 1 -11 154.58 7.84 0 -1 11 138.26 6.55 0 1 12 44.81 3.59 0 -1 12 45.14 3.2 0 1 -12 51.31 5.27 0 1 -12 49.79 4.54 0 -1 12 43.28 2.97 0 1 12 49.71 3.05 0 -1 -12 49.41 4.77 0 1 12 43.62 3.02 0 -1 12 43.48 2.92 0 1 12 46.66 2.91 0 -1 -12 43.25 4.52 0 1 -12 46.38 4.21 0 -1 12 49.59 4.54 0 -1 12 49.67 3.54 0 1 13 119.25 4.88 0 -1 13 102.4 4.72 0 -1 -13 104.98 6.66 0 -1 13 97.85 4.44 0 1 13 120.75 4.84 0 -1 -13 115.56 7.67 0 1 -13 109.23 6.47 0 -1 13 106.3 6.76 0 -1 -13 126.75 8.28 0 1 -13 112.64 7.35 0 -1 13 114.6 5.46 0 1 14 67.44 3.64 0 -1 14 59.61 3.55 0 -1 -14 63.28 4.76 0 1 14 61.49 3.42 0 -1 14 55.28 3.23 0 -1 -14 69.6 5.69 0 -1 -14 60.89 5.53 0 1 -14 63.95 5.24 0 -1 14 63.49 5.05 0 -1 14 65.48 3.98 0 -1 15 37.59 2.63 0 1 15 42.93 2.81 0 -1 -15 41.24 3.61 0 1 15 40.16 2.59 0 -1 -15 43.19 4.1 0 -1 -15 44.07 4.29 0 1 -15 39.97 3.78 0 -1 15 40.53 3.78 0 -1 15 42.19 2.94 0 -1 16 12.47 1.64 0 1 -16 13.29 1.86 0 1 -16 13.77 2.12 0 1 16 10.73 1.19 0 -1 -16 11.78 1.96 0 -1 16 13.41 1.89 0 -1 -16 12.62 2.02 0 1 -16 11.38 1.74 0 1 16 12.14 1.44 0 1 17 0.89 0.36 0 -1 17 1.32 0.54 0 -1 -17 1.56 0.61 0 1 17 1.36 0.49 0 1 -17 1.03 0.48 0 -1 -17 1.31 0.66 0 -1 -17 1.05 0.65 0 1 -17 1.18 0.58 0 1 -17 1.77 0.79 0 -1 -17 2.94 0.85 0 1 -17 3.91 0.91 0 -2 0 4924 44.27 0 2 0 4666.41 42.33 0 2 0 4799.11 43.07 0 2 0 4784.39 43.22 0 2 0 4675.38 42.91 0 -2 0 4713.59 43.11 0 -2 0 4612.14 41.73 0 -2 -1 3804 34.38 0 -2 1 3839.36 36.28 0 -2 -1 3841.29 37.05 0 2 1 4074.7 36.44 0 2 -1 3664.64 36.01 0 2 1 3875.37 35.69 0 2 -1 3734.43 35.28 0 -2 -1 3839.75 35.03 0 2 -1 3716.51 35.27 0 2 -1 3795.88 35.87 0 -2 -1 3782.66 35.48 0 -2 1 3725.65 34.73 0 -2 1 3913.63 36.19 0 2 1 3820.2 35.06 0 -2 -2 1401.18 17.23 0 -2 -2 1350.89 17.47 0 -2 2 1376.64 15.81 0 -2 -2 1385.69 15.41 0 -2 2 1326.65 15.55 0 2 -2 1305.84 16.5 0 2 -2 1386.71 16.05 0 2 2 1438.75 16.51 0 -2 2 1434.27 12.8 0 -2 2 1420.96 16.33 0 2 2 1346.74 15.39 0 -2 2 1342 15.26 0 2 2 1299.82 14.39 0 2 -2 1340.72 16.78 0 -2 -3 424.22 8.17 0 -2 -3 406.65 9.18 0 -2 -3 411.28 7.2 0 -2 -3 430.05 7.2 0 2 3 403.61 6.18 0 2 3 423.8 7.59 0 2 -3 404.61 8.05 0 -2 -3 399.75 6.96 0 -2 3 385.15 6.76 0 -2 3 424.21 7.51 0 2 -3 394.64 8.23 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1.06 -2 2 8 6.53 1.03 2 -2 -8 5.73 1.46 2 2 -8 5.52 1.34 -2 -2 8 4.96 0.88 2 2 -8 5.15 1.22 2 -2 -7 19.84 2.4 -2 2 7 22.75 1.84 2 -2 -7 21.12 1.36 2 2 -7 22.42 1.98 2 2 -7 24.03 2.12 2 2 -7 23.72 2.47 -2 -2 7 21.28 1.75 2 -2 -7 22.71 2.4 -2 -2 7 21.27 1.85 2 -2 -6 232.88 7.49 -2 2 6 231.39 5.74 2 2 -6 226.79 6.13 2 -2 -6 231.89 4.87 2 -2 -6 228.53 6.81 -2 2 6 235.46 5.86 2 2 -6 229.62 6.15 -2 -2 6 224.17 5.48 -2 -2 6 234.25 6.32 2 2 -6 238.98 7.19 -2 2 6 231.09 4.87 2 -2 -5 255.68 7.19 2 2 -5 257.65 6.28 2 -2 -5 252.91 5.13 2 -2 -5 264.75 5.61 -2 -2 5 251.55 5.52 2 -2 -5 259.5 6.47 -2 2 5 265.52 5.95 -2 -2 5 266.4 6.64 2 2 -5 265.14 5.95 2 -2 -4 520.27 9.7 2 -2 -4 503.63 7.82 2 2 -4 517.46 9.16 -2 -2 4 517.98 8.78 2 -2 -4 526.84 8 -2 2 4 532.25 8.51 -2 2 4 529.45 8.92 2 2 -4 550.76 8.11 -2 -2 4 524.98 9.6 -2 -2 4 517.87 8.08 2 -2 -4 515.19 8.37 2 2 -3 581.76 8.83 2 2 -3 567.78 9.26 2 -2 -3 573.77 8.46 2 -2 -3 541.4 7.9 2 -2 -3 535.35 8.1 -2 -2 3 560.95 9.14 -2 2 3 562.51 8.68 -2 -2 3 566.93 7.65 2 2 -3 559.21 8.43 2 -2 -3 545.82 8.81 2 -2 -3 540.66 7.54 -2 -2 3 570.15 9.81 -2 -2 3 550.05 8.15 -2 2 3 559.44 8.9 2 -2 -2 1951.78 19.23 2 2 -2 1838.79 19.62 -2 2 2 1839.55 19.92 -2 -2 2 1845.88 20.59 2 -2 -2 1957.73 19.78 2 -2 -2 1756.24 19.1 2 -2 -2 1865.76 19.44 2 2 -2 1864.14 19.45 -2 -2 2 1900.26 18.74 2 2 -2 1912.01 19.88 -2 -2 2 1860.65 19.01 2 2 -2 1805.81 20.17 -2 -2 2 1769.72 21 -2 2 2 1857.36 20.14 2 -2 -1 261.08 4.99 2 2 -1 272.7 5 2 2 -1 274.15 5.31 -2 2 1 269.82 5.32 2 -2 -1 279.3 5.35 -2 -2 1 260.68 5.77 2 -2 -1 275.3 5.23 -2 2 1 254.34 5.51 2 -2 -1 251.48 4.44 -2 2 1 257.25 4.92 2 2 -1 272.08 5.19 2 -2 -1 274.72 5.49 -2 -2 1 251.26 5.8 -2 -2 1 271.73 4.8 2 2 -1 264 4.49 2 2 -1 265.01 5.28 -2 -2 0 165.21 4.24 -2 -2 0 184.79 3.69 -2 2 0 166.52 3.98 -2 -2 0 175.98 4.24 2 -2 0 178.55 4.06 -2 2 0 170.07 4.34 -2 -2 0 168.29 4.61 2 -2 0 170.88 3.94 2 -2 0 172.36 4.58 -2 2 0 175.64 4.54 -2 -2 0 167.22 4.5 2 2 0 173.52 3.49 2 2 0 169.84 3.91 2 2 0 170.81 3.95 2 -2 0 168.87 3.95 -2 2 0 176.34 4.37 -2 -2 -1 26.25 1.88 -2 2 -1 26.99 1.61 2 -2 1 30.82 2.03 2 -2 1 25.9 1.41 2 -2 1 28.15 1.48 -2 -2 -1 26.13 1.73 -2 -2 -1 31.9 1.77 2 2 1 29.83 1.53 -2 2 -1 26.17 1.64 2 -2 1 27.58 1.56 -2 -2 -1 26.88 1.67 2 2 1 29.74 1.52 -2 -2 -2 113.21 4.4 2 -2 2 113.5 2.98 2 -2 2 112.79 2.91 2 -2 2 117.36 4.29 -2 -2 -2 111.17 3.65 -2 2 -2 110.74 3.31 2 2 2 116.25 2.91 2 2 2 111.65 2.95 -2 2 -2 111.1 3.98 -2 -2 -2 115.29 3.39 2 -2 2 114.18 3.4 -2 -2 -3 177.05 6.16 -2 -2 -3 169.4 5.41 2 -2 3 176.25 3.6 -2 -2 -3 168.66 5.32 2 2 3 167.8 3.84 2 -2 3 168.68 5.41 2 2 3 163.87 3.73 -2 2 -3 164.28 5.52 2 -2 3 169.22 4.37 2 -2 3 169.94 4.76 -2 -2 -4 620.36 13.43 -2 -2 -4 606.99 11.15 2 2 4 604.24 8.72 -2 -2 -4 606.14 12.37 2 -2 4 593.5 11.48 2 -2 4 565.77 10.23 2 2 4 604.94 9.04 -2 2 -4 603.6 12.54 2 2 4 615.8 8.5 2 -2 4 604.87 9.6 -2 -2 -5 72.39 3.52 -2 -2 -5 61.39 4.53 2 2 5 65.24 2.6 -2 -2 -5 76.7 4.83 -2 2 -5 84.92 5 2 -2 5 64.22 3.35 -2 2 -5 66.89 4.33 2 2 5 68.9 2.86 2 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246.86 7.36 -2 -2 -11 251.28 12.1 2 -2 11 244.63 10.09 2 -2 11 242.28 7.92 2 -2 11 224.45 8.33 2 2 12 156.22 5.4 -2 -2 -12 155.73 8.15 2 2 12 172.99 5.93 2 -2 12 144.31 6.59 -2 -2 -12 156.52 9.23 2 2 12 160.72 5.92 2 -2 12 158.96 8.1 2 -2 12 149.36 6.04 2 -2 12 138.83 6.44 2 2 13 5.85 1.05 -2 -2 -13 5.52 1.9 2 2 13 3.11 0.9 2 -2 13 4.45 1.16 2 2 13 5.59 1.11 2 -2 13 6.44 1.95 2 -2 13 3.37 1.04 2 -2 14 2.32 0.81 -2 -2 -14 2.9 1.05 2 2 14 3.41 0.87 -2 -2 -14 4.46 1.59 -2 -2 -14 3.13 1.44 2 -2 14 4.79 1.41 2 2 14 3.44 0.78 2 2 15 48.75 2.45 2 -2 15 50.11 3.05 2 2 15 52.53 2.63 -2 -2 -15 55.1 4.05 2 -2 15 54.25 3.68 -2 -2 -15 55.37 3.95 -2 2 -15 59.69 3.93 -2 -2 -16 12.34 1.54 -2 -2 -16 12.27 1.45 2 -2 16 11.46 1.41 2 2 16 8.94 0.88 -2 2 -16 13.8 1.67 2 -2 16 12.24 1.24 -2 3 17 9.73 0.97 2 -3 -17 10.4 1.26 2 3 -17 10.14 1.25 2 3 -17 10.73 1.22 -2 -3 17 12.2 1.21 2 3 -17 12.03 1.33 -2 -3 16 1.41 0.52 2 -3 -16 1.92 0.83 2 3 -16 2.84 0.93 2 -3 -16 2.54 0.85 -2 3 16 3.23 0.75 2 3 -16 2.36 0.8 2 3 -16 2.15 0.73 -2 -3 16 2.12 0.66 2 -3 -15 7.97 1.66 -2 -3 15 9.54 1.4 2 3 -15 9.07 1.69 2 -3 -15 9.27 1.69 -2 3 15 9.77 1.31 2 -3 -15 7.64 1.24 -2 -3 15 7.88 1.4 2 3 -15 10.04 1.67 2 3 -15 8.96 1.6 -2 -3 14 27.17 2.51 -2 3 14 25.55 2.15 2 -3 -14 26.57 3.31 2 3 -14 24.49 2.97 2 -3 -14 27.54 3.03 2 -3 -14 27.14 2.82 -2 3 14 32.85 2.45 -2 -3 14 28.79 2.75 2 3 -14 28.78 3.01 -2 3 14 25.35 2.05 -2 3 13 2.6 0.76 2 -3 -13 1.61 0.62 2 -3 -13 5.52 1.75 -2 -3 13 1.28 0.66 -2 3 13 3.86 0.92 2 3 -13 3.46 1.45 -2 -3 13 2.08 0.77 2 -3 -13 3.87 1.5 -2 -3 13 3.28 0.97 -2 -3 13 1.16 1.17 -2 3 13 1.56 0.58 -2 -3 13 2.55 0.96 2 3 -13 3.1 1.29 -2 3 12 17.88 1.87 2 -3 -12 14.13 2.31 -2 3 12 17.96 1.9 -2 -3 12 16.7 2.14 2 3 -12 14.25 2.41 2 -3 -12 15.44 2.44 -2 -3 12 17.25 2.16 -2 -3 12 16.08 2.87 -2 3 12 18.75 1.94 2 3 -12 17.13 2.59 -2 -3 12 16.05 2.18 -2 -3 11 71.41 4.52 -2 3 11 80.72 4.27 2 -3 -11 85.6 3.99 2 -3 -11 74.96 5.44 -2 3 11 82.52 3.91 2 -3 -11 81.04 4.5 -2 3 11 80.92 3.98 2 3 -11 77.1 5.42 -2 3 11 84.18 4.22 -2 -3 11 76.74 4.57 2 -3 -11 86.24 5.41 2 -3 -11 76.58 5.39 -2 -3 11 82.66 6.23 -2 -3 11 77.1 4.74 -2 3 11 80.12 4.05 2 3 -11 80.7 5.26 -2 3 10 48.83 3.35 -2 -3 10 43.8 3.4 -2 3 10 52.64 3.36 2 3 -10 51.78 3.91 -2 3 10 51.02 2.96 2 -3 -10 45.67 4.18 2 -3 -10 54.39 3.05 2 -3 -10 45.56 3.36 2 -3 -10 52.5 4.52 -2 3 10 51.83 3.27 -2 -3 10 52.97 3.71 2 -3 -10 53.27 4.25 -2 -3 10 50.58 4.86 2 3 -10 47.28 3.89 -2 -3 10 47.31 3.58 -2 -3 9 30.88 2.73 2 -3 -9 32.65 3.45 2 3 -9 32.83 2.99 -2 3 9 36.1 2.77 -2 -3 8 20.89 2.18 -2 -3 8 19.34 2.08 2 -3 -8 21.61 2.7 -2 3 8 23.56 2.23 2 3 -8 21.31 2.35 2 -3 -8 19.49 1.56 -2 -3 7 75.04 4.14 -2 -3 7 73.01 3.81 2 -3 -7 75.78 4.73 2 3 -7 80.11 4.35 2 -3 -7 75.5 3.2 -2 3 7 81.25 4 -2 3 6 152.51 5.14 -2 -3 6 148.69 5.72 -2 -3 6 132.57 4.92 2 -3 -6 128.44 5.72 2 3 -6 139.13 5.16 2 3 -6 142.08 5.6 2 -3 -6 138.71 4.44 -2 3 6 143.06 5.22 -2 -3 5 687.7 11.8 -2 3 5 718.2 11.7 -2 -3 5 699.24 13.28 2 -3 -5 684.8 11.05 2 3 -5 684.75 12.08 2 3 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3.12 2 3 8 10.21 1.3 -2 3 -8 8.21 1.83 -2 -3 -8 9.43 2.19 -2 -3 -8 11.56 2.65 2 3 8 12.85 1.41 2 -3 8 11.61 1.89 -2 3 -8 9.86 2.23 2 -3 8 11.08 1.64 -2 3 -8 7.33 1.99 2 3 8 8.66 1.32 -2 3 -9 6.48 2.02 -2 3 -9 4.16 1.8 2 3 9 4.26 1.03 2 -3 9 5.72 1.22 -2 3 -9 5.37 1.44 2 3 9 5 0.95 2 3 9 7.06 1.06 -2 -3 -9 3.77 1.81 -2 -3 -9 2.12 1.5 2 -3 9 5.16 1.18 -2 -3 -9 4.97 2.26 -2 -3 -9 3.87 1.34 2 3 9 4.94 1 -2 -3 -9 4.92 1.47 2 -3 9 5.89 1.52 2 -3 9 6.55 1.61 2 -3 9 4.99 1.25 2 -3 9 5.73 1.23 2 -3 10 114.48 5.57 -2 3 -10 110.02 7.43 -2 3 -10 116.56 7.75 2 3 10 108.68 4.49 -2 3 -10 109.86 6.67 -2 -3 -10 120.37 8.1 2 3 10 114.86 4.46 -2 -3 -10 123.2 8.58 2 -3 10 109.08 5.73 -2 -3 -10 119.79 8.46 -2 -3 -10 108.02 6.59 -2 -3 -10 105.17 6.33 2 -3 10 104.58 6.5 2 -3 10 115.6 5.65 -2 -3 -11 3.72 1.63 2 3 11 1.43 0.61 -2 -3 -11 3.08 1.76 2 3 11 1.91 0.84 2 -3 11 2.22 0.95 -2 -3 -11 0.68 0.83 2 -3 11 1.27 1.11 2 -3 11 1.13 0.67 -2 -3 -12 14.69 2.58 2 3 12 14.87 1.57 2 -3 12 14.05 1.97 2 3 12 16.2 1.85 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8.38 1.25 2 -4 -13 4.65 1.29 -2 -4 13 6.89 1.37 2 4 -13 8.38 1.54 -2 4 12 27.11 2.24 2 -4 -12 22.97 3.05 -2 -4 12 22.48 2.42 2 4 -12 23.46 2.71 -2 -4 12 27.81 2.65 2 -4 -12 28.33 2.65 -2 4 12 28.23 2.28 2 -4 -12 22.53 2.78 -2 4 12 27.55 2.23 -2 -4 12 26.15 2.75 2 4 -12 25.57 2.82 -2 4 11 77.66 3.86 2 -4 -11 72.97 5.44 -2 4 11 73.81 3.97 -2 -4 11 69.06 4.43 2 4 -11 72.62 4.86 2 -4 -11 71.44 5.03 -2 -4 11 70.08 4.44 2 -4 -11 70.64 5.18 2 -4 -11 75.68 3.77 -2 4 11 75.57 3.76 2 -4 -11 73.35 4.46 -2 -4 11 67.21 4.62 -2 4 11 75.8 3.87 2 4 -11 71.52 4.77 -2 -4 11 65.32 4.35 2 4 -10 215.57 8.54 -2 4 10 245.45 7.86 2 -4 -10 266.83 7.14 -2 4 10 244.99 6.93 2 -4 -10 226.73 8.21 2 -4 -10 220.21 9.37 2 -4 -10 216.5 9.5 -2 4 10 235.23 7.4 -2 -4 10 226.84 8.3 2 4 -10 225.2 8.57 -2 -4 10 230.43 8.35 2 -4 -10 243.67 9.34 -2 -4 10 206.15 8 2 4 -10 236.92 8.77 -2 -4 10 221.03 8.74 -2 -4 10 221.9 8.16 2 -4 -9 128.86 4.84 2 -4 -9 115.18 5.84 -2 4 9 114.41 4.63 2 -4 -9 110.76 6.5 -2 -4 9 121.49 5.99 -2 4 9 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2.04 2 -4 -3 12.08 1.52 2 4 -3 13.87 1.79 -2 -4 3 13.26 1.59 -2 4 3 14.76 1.87 2 4 -3 12.82 1.71 -2 -4 3 12.88 1.87 -2 -4 2 4.78 1.14 2 -4 -2 6.41 1.21 2 4 -2 6.05 1.18 -2 4 2 5.51 1.18 -2 4 2 4.68 1.08 -2 -4 2 5.08 1.13 2 4 -2 4.22 0.96 -2 -4 2 5.51 1.04 -2 -4 1 441.23 11.81 -2 -4 1 458.92 9.39 2 -4 -1 445.22 9.33 2 -4 -1 444.12 9.66 -2 4 1 465.07 11.05 2 4 -1 456.67 9.39 -2 -4 1 428.54 10.66 -2 4 1 452.02 10.59 -2 -4 0 7.68 1.64 -2 -4 0 9.94 1.25 2 -4 0 8 1.24 -2 4 0 7.58 1.49 -2 -4 0 8.76 1.46 -2 4 0 6.61 1.31 2 4 0 9.13 1.21 2 -4 0 9.92 1.36 2 4 0 7.93 1.24 -2 -4 -1 -0.3 0.84 2 -4 1 -0.22 0.36 -2 4 -1 0.15 0.56 -2 4 -1 -0.07 0.77 2 -4 1 0.28 0.53 2 4 1 0.47 0.32 2 4 1 1.13 0.61 -2 -4 -2 115.87 6.08 2 -4 2 116.18 4.8 -2 4 -2 120.41 5.88 2 -4 2 112.49 4.38 -2 4 -2 119.18 5.76 2 4 2 115.15 4.29 -2 -4 -3 314.25 10.13 -2 4 -3 352.24 10.65 -2 -4 -3 308.02 8.74 -2 4 -3 323.96 9.87 2 -4 3 331.02 8.65 2 4 3 343.18 7.58 -2 -4 -4 192.65 6.7 -2 4 -4 212.85 8.51 -2 4 -4 207.06 8.02 2 4 4 221.25 5.91 2 -4 4 218.83 7.11 -2 -4 -5 85.95 6.17 -2 4 -5 82.53 5.55 2 4 5 80.21 3.53 2 4 5 77.9 3.67 2 -4 5 76.96 4.29 -2 4 -5 79.64 5.35 -2 -4 -5 73.65 3.97 -2 4 -5 75.89 4.89 -2 4 -6 367.9 12.52 2 4 6 364.2 8.59 2 -4 6 368.85 10.06 -2 4 -6 360.37 12.01 -2 -4 -6 393.22 14.6 2 4 6 378 11.6 2 4 6 393.56 8.43 2 -4 6 366.55 9.72 -2 -4 -6 375.25 13.7 -2 -4 -6 367.83 13.25 -2 -4 -6 368.78 12.18 -2 -4 -6 393.5 13.29 2 4 6 398.96 8.9 2 -4 6 377.34 10.29 -2 4 -7 201.39 9.09 -2 -4 -7 232.19 6.65 2 4 7 204.28 5.91 -2 -4 -7 221.58 11.05 -2 -4 -7 205.76 10.28 2 -4 7 201.47 7.17 -2 -4 -7 199.41 10.22 -2 -4 -7 199.56 9.79 2 4 7 215.68 6.23 -2 -4 -7 214.51 9.33 -2 -4 -7 208.49 9.78 -2 4 -7 196.9 9.39 2 -4 7 209.5 7.66 2 -4 7 216.26 7.87 -2 4 -8 16.01 2.6 -2 -4 -8 20.52 1.91 2 4 8 19.21 1.8 -2 -4 -8 18.66 3.23 2 -4 8 18.34 2.31 -2 -4 -8 18.04 3.14 2 4 8 19.42 1.89 -2 -4 -8 17.33 2.99 2 -4 8 16.03 1.96 -2 -4 -8 18.17 2.92 -2 -4 -8 18.43 2.78 2 -4 8 17.5 2.29 -2 4 -8 15.78 2.7 2 -4 8 16.69 2.19 2 4 9 59 3.18 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1.31 2 -5 -13 13.01 1.72 -2 -5 13 12.03 1.42 2 -5 -13 12.75 1.68 2 5 -13 12.29 1.55 2 5 -13 14.8 1.73 2 5 -13 13.1 1.44 -2 -5 13 11.53 1.46 2 -5 -12 2.38 0.97 -2 5 12 0.78 0.5 2 -5 -12 1.03 0.59 -2 -5 12 0.91 0.48 2 -5 -12 0.75 0.46 2 5 -12 1.09 0.77 -2 -5 12 0.69 0.56 2 5 -12 -0.43 0.61 -2 -5 12 0.77 0.42 2 5 -12 2.33 0.95 -2 5 11 3.56 0.68 2 -5 -11 3.87 0.85 2 -5 -11 2.19 0.83 2 -5 -11 2.45 1.1 2 -5 -11 2.3 0.9 -2 5 11 4.3 0.93 -2 -5 11 3.98 1.14 2 5 -11 4.14 1.1 -2 -5 11 2.57 0.88 2 5 -11 3.73 1.18 -2 -5 11 2.98 0.95 2 5 -11 3.37 0.86 2 -5 -10 2.45 0.78 -2 5 10 2.54 0.76 2 -5 -10 3.54 1.24 2 -5 -10 4.62 1.38 2 -5 -10 3.63 1.07 2 -5 -10 2.19 0.93 -2 5 10 4.53 0.89 -2 -5 10 5.27 1.29 -2 5 10 5.24 1.12 2 5 -10 2.95 0.95 2 5 -10 4.32 1.14 -2 -5 10 3.37 1.01 2 5 -10 4.66 1.45 -2 -5 10 5.26 1.43 2 -5 -9 98.57 4.28 2 -5 -9 87.91 5.08 -2 5 9 88.52 4.11 2 -5 -9 80.75 5.31 2 -5 -9 89.27 5.31 -2 5 9 95.36 3.84 -2 5 9 83.77 4.43 -2 -5 9 87.41 4.99 2 5 -9 89.51 5.17 -2 -5 9 87.99 5.5 -2 -5 9 80.31 4.71 -2 5 8 30.94 2.44 2 -5 -8 26.57 3.07 2 -5 -8 31.96 3.1 2 -5 -8 34.65 2.55 -2 -5 8 30.55 3.07 -2 5 8 33.86 2.31 -2 5 8 33.28 2.9 2 -5 -8 31.22 3.19 -2 -5 8 30.45 2.88 -2 -5 8 33.4 3.02 2 5 -8 31.31 3.04 -2 5 8 32.15 2.49 2 5 -8 34.14 3.28 -2 -5 8 31.12 2.9 -2 -5 8 30.07 3.33 2 5 -7 86.22 5.3 -2 -5 7 82.8 4.9 2 -5 -7 82.76 4.99 2 -5 -7 95.68 4.22 2 -5 -7 74.42 5.05 -2 -5 7 79.77 4.92 -2 5 7 83.99 3.68 -2 5 7 89.46 4.97 2 -5 -7 81.28 4.01 2 -5 -7 88.5 5.26 -2 -5 7 85.17 4.98 -2 -5 7 81.29 4.96 -2 5 7 85.12 4.14 2 5 -7 86.4 5.02 -2 -5 7 84.26 4.73 2 5 -7 90.81 5.33 -2 -5 7 84.36 5.61 -2 -5 6 147.48 6.49 2 5 -6 158.54 7.07 2 -5 -6 149.17 5.7 -2 5 6 165.32 6.87 2 -5 -6 158.04 7.12 2 -5 -6 165.19 6.99 2 -5 -6 173.87 5.74 -2 5 6 152.3 5.07 -2 -5 6 150.4 6.69 -2 -5 6 160.59 6.97 -2 -5 6 157.29 7.1 2 5 -6 161.96 6.7 -2 5 6 154.1 5.75 -2 -5 6 164.23 7.91 2 5 -6 167.17 7.03 2 5 -5 38.91 3.37 -2 5 5 44.03 3.58 2 -5 -5 37.67 2.89 2 5 -5 42.24 3.53 2 -5 -5 38.18 3.29 2 -5 -5 36.25 2.58 2 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16.82 2.04 4 -4 -14 16.27 2.17 -4 -4 14 18.78 2.05 -4 4 14 17.64 1.54 -4 -4 14 18.71 2.1 4 4 -14 18.35 2.15 4 4 -14 17.49 1.96 -4 4 14 17.21 1.68 4 4 -14 17.38 2.16 -4 -4 14 16.63 1.91 4 4 -14 17.41 1.93 4 -4 -14 18.02 2.15 -4 4 13 4.18 0.87 4 -4 -13 3.6 1.14 4 -4 -13 5.11 1.09 4 -4 -13 4.63 1.23 -4 -4 13 4.3 1.06 4 4 -13 2.35 0.86 -4 4 13 5.32 0.95 -4 -4 13 4.42 1.14 4 4 -13 4.64 1.32 4 4 -13 4.89 1.3 -4 4 13 3.73 0.95 -4 -4 13 2.73 0.98 4 -4 -13 4.52 1.29 4 4 -13 4.2 1.27 4 4 -13 3.83 0.94 -4 4 12 8.96 1.3 -4 4 12 8.22 1.4 4 -4 -12 9.23 1.82 4 -4 -12 9.75 1.91 -4 -4 12 8.7 1.66 4 4 -12 6.86 1.52 -4 4 12 8.67 1.48 -4 -4 12 8.57 1.72 4 4 -12 9.51 1.79 4 4 -12 9.83 1.81 -4 4 12 9.61 1.5 -4 -4 12 6.65 1.32 4 4 -12 10.15 1.78 4 -4 -11 69.33 3.55 4 -4 -11 65.99 4.28 -4 4 11 61.78 3.35 4 -4 -11 66.69 4.75 4 -4 -11 60.71 4.62 -4 -4 11 59.53 4.32 4 4 -11 52.85 4.03 -4 4 11 59.36 3.68 -4 -4 11 65.44 4.55 -4 -4 11 60.91 4.11 4 4 -11 63.8 4.49 4 4 -11 57.96 4.22 4 4 -11 64.74 4.46 -4 -4 11 57.36 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5.78 4 4 -8 99.45 5.36 4 4 -8 104.16 5.48 4 -4 -8 110.73 4.74 4 4 -8 106.18 5.57 -4 4 7 34.98 3.08 4 4 -7 30.89 3.02 -4 -4 7 38.87 3.63 -4 -4 7 31.66 2.75 4 -4 -7 33.93 2.48 -4 4 7 31.18 2.84 -4 -4 7 33.32 3.12 4 -4 -6 131.26 4.92 4 4 -6 125.06 5.79 -4 -4 6 135.96 6.78 -4 4 6 132.93 5.78 -4 -4 5 65.09 4.5 -4 4 5 66.01 3.94 4 -4 -5 61.22 3.27 4 4 -5 60.55 3.86 -4 -4 5 69.46 4.78 -4 4 5 61.86 4.06 -4 -4 4 48.98 4.01 4 -4 -4 53.19 3.08 -4 4 4 50.78 3.4 4 4 -4 46.99 3.26 -4 -4 4 50.75 4.05 -4 4 4 42.26 3.34 -4 -4 3 189.01 8.12 4 -4 -3 191.21 5.83 -4 4 3 179.2 6.63 4 4 -3 178.96 6.3 -4 -4 3 185.5 7.69 4 4 -3 194.07 6.29 -4 4 3 174.77 6.78 -4 -4 2 146.61 7.25 4 -4 -2 145.2 5.04 -4 4 2 126.91 5.65 -4 4 2 126.52 5.74 4 4 -2 136.82 5.32 -4 -4 2 134.84 6.34 4 4 -2 139.11 5.08 4 -4 -1 117.32 4.65 -4 -4 1 122.71 6.76 4 -4 -1 115.2 4.37 -4 4 1 104.52 5.23 4 4 -1 110.01 4.64 -4 -4 1 111.54 5.66 4 4 -1 121.41 4.66 -4 4 1 110.86 5.41 -4 -4 0 13.6 2.35 4 -4 0 16.37 1.77 4 -4 0 16.46 1.58 -4 4 0 15.34 2.13 4 4 0 15.27 1.69 -4 -4 0 14.88 2.04 4 4 0 15.99 1.66 -4 4 0 12.61 1.76 4 -4 1 57.97 3.38 -4 -4 -1 61.27 4.86 -4 4 -1 62.63 4.07 -4 4 -1 59.02 4.04 -4 -4 -1 62.97 3.96 4 4 1 60.44 3.22 4 -4 2 77.88 4.03 -4 -4 -2 82.43 5.64 -4 4 -2 78.88 4.83 -4 4 -2 77.65 4.74 4 4 2 87.21 3.8 -4 -4 -3 220.27 9.29 4 -4 3 219.39 7.03 4 4 3 224.67 6.29 -4 4 -3 205.58 8.19 -4 4 -3 201.62 7.93 -4 4 -4 63.97 4.71 -4 4 -4 61.31 4.45 -4 -4 -4 79.14 5.56 4 -4 4 83.65 4.78 -4 -4 -4 69.93 5.26 4 4 4 71.35 4.76 4 -4 4 72.91 4.08 4 -4 4 77.28 4.19 -4 -4 -4 70.53 5.23 -4 -4 -4 80.15 6.49 4 4 4 77.83 3.49 -4 -4 -4 76.91 5.45 4 -4 4 75.32 3.51 -4 -4 -4 76.15 6.11 4 -4 4 75.02 5.18 4 4 4 76.27 3.99 4 4 4 73.21 3.59 4 4 4 70.62 3.82 4 4 5 81.2 4.18 4 -4 5 79.44 4.39 -4 4 -5 76.43 5.3 -4 -4 -5 80.5 5.77 -4 -4 -5 88.28 7.6 4 4 5 79.93 5.19 4 -4 5 85.01 4.43 -4 -4 -5 80.22 5.47 -4 -4 -5 88.48 7.2 -4 -4 -5 93.97 7.29 4 4 5 86.84 3.79 -4 -4 -5 90.3 6.17 4 -4 5 85.74 3.73 -4 -4 -5 84.67 6.61 4 4 5 84.76 4.31 4 -4 5 85.95 5.65 4 -4 5 92.34 4.94 -4 4 -6 36.34 3.91 4 4 6 38.3 2.9 4 -4 6 38.88 3.11 -4 4 -6 36.1 3.67 -4 -4 -6 42.24 4.14 -4 -4 -6 44.35 5.53 4 4 6 36.91 3.56 4 -4 6 40.48 3 -4 -4 -6 43.65 5.28 -4 -4 -6 39.41 4.83 4 4 6 41.96 2.68 -4 -4 -6 43.03 4.69 -4 -4 -6 39.49 4.15 4 -4 6 41.61 4.05 4 -4 6 39.41 3.25 -4 -4 -7 187.26 11.16 -4 -4 -7 179.67 10.65 4 4 7 172.19 7.79 4 4 7 176.53 5.65 -4 -4 -7 171.17 9.67 -4 -4 -7 165.72 9.04 -4 -4 -7 170.6 8.73 4 -4 7 163.74 7.82 4 4 7 187.32 6.3 4 -4 7 167.78 6.78 -4 -4 -8 80.76 7.22 -4 -4 -8 79.77 6.96 -4 -4 -8 78.28 6.39 4 4 8 85.87 3.91 -4 -4 -8 81.31 6.01 -4 -4 -8 84.37 6.02 4 4 8 86.43 4.24 4 -4 8 78.05 4.58 -4 -4 -9 43.36 5.1 -4 -4 -9 37.56 4.7 -4 -4 -9 36.77 4.11 -4 -4 -9 35.31 3.76 4 4 9 38.17 2.73 4 -4 9 33.3 3.26 4 -4 9 33.35 2.87 4 4 10 55.73 3.14 -4 -4 -10 56.23 5.25 4 4 10 62.01 3.28 -4 -4 -10 49.13 4.03 4 4 10 44.78 2.75 4 -4 10 49.18 3.73 -4 -4 -10 50.89 5.07 4 4 11 42.74 2.58 4 -4 11 39.01 2.9 -4 -4 -11 51.02 4.46 4 4 11 51.52 2.77 -4 -4 -11 41.5 3.33 4 4 11 36.46 2.22 4 -4 11 38.87 3.11 -4 -4 -11 44.47 4.08 -4 -4 -12 2.95 1.03 4 -4 12 2.72 0.75 4 4 12 4.15 0.76 -4 -4 -12 3.9 1.2 4 4 12 3.2 0.68 4 -4 12 3.91 1.01 4 4 12 3.27 0.7 -4 -4 -12 1.69 0.59 -4 -4 -12 3.87 1.08 4 4 13 7.72 0.82 -4 5 14 -0.3 0.32 4 -5 -14 0.02 0.41 4 -5 -14 0.21 0.3 -4 5 14 0.76 0.36 -4 -5 14 -0.16 0.37 4 5 -14 0.99 0.48 4 5 -14 0.09 0.42 -4 -5 14 -0.03 0.26 4 5 -14 -0.01 0.31 -4 5 14 0.51 0.32 -4 5 13 13.28 1.28 4 -5 -13 11.73 1.41 4 -5 -13 10.88 1.51 -4 -5 13 12.95 1.57 -4 5 13 14.28 1.32 4 5 -13 12.99 1.61 -4 -5 13 13.02 1.49 4 5 -13 12.43 1.54 4 5 -13 12.1 1.51 -4 5 13 14.06 1.35 -4 5 12 6.08 0.94 4 -5 -12 6.52 1.44 4 -5 -12 4.6 0.96 -4 -5 12 5.42 1.24 -4 5 12 6.95 1.13 4 5 -12 7.73 1.46 -4 -5 12 6.83 1.21 4 5 -12 7.06 1.31 4 5 -12 6.43 1.24 -4 5 12 5.94 1.01 4 -5 -11 8.12 1.48 -4 5 11 9.76 1.26 4 -5 -11 10.41 1.27 4 -5 -11 9.79 1.62 -4 -5 11 11.63 1.63 -4 -5 11 11.88 1.79 -4 5 11 8.98 1.37 4 5 -11 10.27 1.67 -4 -5 11 9.54 1.47 4 5 -11 11.01 1.71 4 5 -11 8.91 1.53 4 -5 -10 27.73 2.88 4 -5 -10 31.4 2.3 4 -5 -10 32.11 2.99 -4 5 10 32.92 2.38 -4 -5 10 29.17 2.69 -4 -5 10 31.99 3.21 -4 -5 10 26.83 2.7 -4 -5 10 29.66 2.92 -4 5 10 27.13 2.51 4 5 -10 30.54 2.96 4 5 -10 29.85 2.77 4 5 -10 33.47 3.04 4 -5 -9 14.7 1.63 4 -5 -9 15.43 2.11 -4 5 9 13.13 1.53 4 -5 -9 14.75 2.18 -4 -5 9 13.28 2 -4 -5 9 14.11 2.22 -4 -5 9 14.2 2.09 -4 -5 9 13.28 2.05 -4 5 9 12.52 1.83 4 5 -9 13.08 2.01 4 5 -9 15.43 2.14 4 5 -9 11.74 1.84 -4 5 8 98.73 4.29 4 -5 -8 113.6 4.46 4 -5 -8 107.91 5.48 4 -5 -8 93.63 5.38 -4 -5 8 93.5 5.53 -4 -5 8 100.29 5.71 -4 -5 8 95.72 5.5 -4 -5 8 97.08 5.43 4 -5 -8 109.26 4.75 4 5 -8 99.57 5.42 4 5 -8 97.45 5.33 -4 -5 8 115.51 6.58 4 5 -8 93.78 5.08 4 -5 -7 15.73 1.65 4 -5 -7 13.97 2.03 4 -5 -7 13.37 1.99 -4 -5 7 17.63 2.31 -4 -5 7 11.73 2.04 -4 -5 7 17.23 2.39 4 5 -7 13.65 1.97 4 -5 -7 17.11 1.87 -4 5 7 15.2 1.68 4 5 -7 16.85 2.2 4 5 -7 14.33 2.01 -4 -5 7 16.21 2.62 -4 5 6 16.14 2.18 4 5 -6 12.6 1.89 4 5 -6 14.88 1.99 -4 -5 6 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0.97 5 5 -9 2.7 1.07 5 -5 -9 2.13 0.58 5 5 -9 0.76 0.71 5 5 -9 3.48 1.1 5 -5 -8 2.28 0.93 -5 5 8 1.08 0.42 5 -5 -8 1.72 0.61 5 -5 -8 1.23 0.6 -5 -5 8 1.92 0.99 -5 -5 8 4.32 1.31 5 5 -8 3.23 0.93 5 5 -8 2.64 1.06 5 -5 -8 1.69 0.73 5 5 -8 0.54 0.64 5 5 -8 2.07 0.9 -5 -5 7 117.4 6.28 5 -5 -7 123.42 5.64 5 -5 -7 120.67 4.5 5 -5 -7 107.1 5.47 5 -5 -7 98.98 5.16 -5 -5 7 104.13 5.53 -5 -5 7 115.94 6.24 5 5 -7 104.45 5.44 5 5 -7 113.97 5.38 5 -5 -7 119.1 5.03 5 5 -7 103.12 4.71 5 5 -7 119.48 5.89 5 5 -7 106.7 5.3 -5 -5 6 44.48 4.01 5 -5 -6 49.23 3.5 5 -5 -6 47.99 3.54 -5 -5 6 50.71 4.19 5 -5 -6 46.24 3.46 -5 -5 6 45.33 3.53 -5 -5 6 48.52 4.04 5 5 -6 46.87 3.4 5 5 -6 47.82 3.65 5 -5 -6 49.62 3.21 5 5 -6 43.74 3.06 5 5 -6 50.88 3.77 5 5 -6 42.37 3.36 5 5 -5 7.46 1.39 5 5 -5 9.42 1.48 -5 -5 5 5.57 1.45 -5 5 5 10.87 1.85 5 -5 -5 7.63 1.26 -5 -5 5 6.33 1.65 5 -5 -5 6.49 1.26 5 -5 -5 5.52 1.17 5 5 -5 6.99 1.28 -5 -5 5 6.19 1.59 -5 -5 5 7.68 1.66 5 5 -5 7.6 1.27 5 5 -5 7.31 1.47 5 5 -5 9.43 1.57 5 -5 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3.16 5 -5 -1 106.9 4.32 -5 5 1 109.09 5.83 -5 -5 1 121.04 6.98 -5 -5 1 118.83 7.04 -5 -5 1 95.71 4.69 5 5 -1 111.39 5.07 -5 -5 1 121.41 7.37 -5 -5 1 116.19 7.06 5 -5 -1 122.15 5.87 5 5 -1 109.29 4.27 -5 -5 1 122.1 7.59 5 -5 -1 113.62 4.69 -5 -5 1 104.99 5.89 -5 -5 1 124.86 7.63 5 -5 -1 115.49 4.98 5 5 -1 118.63 5.31 5 5 -1 118.95 5.05 -5 -5 1 113.92 6.28 5 5 -1 119.93 5.02 -5 5 1 106.03 5.98 -5 5 0 35.24 3.32 -5 -5 0 41.14 4.03 -5 -5 0 32.6 3.78 -5 -5 0 36.45 2.82 5 -5 0 40.16 3.37 -5 -5 0 41.54 4.3 5 5 0 37.82 2.94 -5 -5 0 37.76 4.08 5 5 0 36.32 2.44 -5 -5 0 39.67 4.33 -5 -5 0 30.42 3.96 5 -5 0 37.88 2.68 5 5 0 40.18 3.08 5 5 0 40.3 2.84 -5 5 0 35.22 3.41 -5 5 -1 32.03 3.23 -5 -5 -1 31.78 3.42 -5 -5 -1 36.3 4 -5 -5 -1 35.71 3.85 5 -5 1 35.03 3.14 5 5 1 33.89 3.16 5 5 1 30.59 2.25 -5 -5 -1 31.97 4.06 -5 -5 -1 29.11 3.72 5 -5 1 30.83 2.44 -5 -5 -1 33.78 4.19 5 5 1 36.5 2.87 5 5 1 35.32 2.63 -5 5 -1 33.83 3.35 5 -5 2 17.64 2.28 5 5 2 14.58 2.15 -5 -5 -2 17.98 2.8 -5 -5 -2 20.23 3.37 5 5 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1.08 -5 6 9 7.13 1.18 -5 -6 9 6.65 1.28 5 6 -9 6.92 1.19 5 -6 -9 6.05 0.81 5 6 -9 8.28 1.07 5 6 -9 6.53 1.17 5 6 -9 6.41 1.07 5 -6 -8 1.56 0.68 5 -6 -8 1.34 0.47 -5 6 8 0.81 0.46 5 6 -8 1.44 0.54 5 -6 -8 0.33 0.51 -5 -6 8 1.11 0.56 -5 6 8 0.98 0.53 -5 -6 8 1.37 0.72 5 6 -8 1.53 0.56 5 6 -8 1.65 0.82 5 6 -8 1.79 0.74 5 -6 -8 1.49 0.58 5 -6 -8 0.85 0.37 5 6 -8 1.34 0.6 -5 6 7 12.56 1.38 5 -6 -7 15.92 1.45 5 -6 -7 16 1.85 5 6 -7 16.12 1.85 -5 -6 7 13.26 1.71 5 6 -7 14.94 1.85 -5 -6 7 14.81 2.15 5 6 -7 14.36 1.59 5 -6 -7 16.26 1.7 5 6 -7 14.25 1.8 5 6 -7 14.83 1.77 -5 -6 6 38.04 3.37 5 -6 -6 40.38 2.87 -5 -6 6 37.08 2.84 5 6 -6 40.22 3.01 -5 -6 6 46.61 3.84 5 6 -6 43.56 3.09 5 -6 -6 46.4 2.93 5 6 -6 50.18 3.35 5 6 -6 40.33 2.74 5 6 -6 41.81 3.04 5 6 -5 12.96 1.69 -5 -6 5 11.46 1.94 5 6 -5 11.32 1.53 5 6 -5 12.2 1.72 5 -6 -5 12.22 1.57 -5 6 5 10.48 1.36 5 -6 -5 12.96 1.59 -5 -6 5 11.68 2.1 -5 -6 5 9.39 1.45 -5 -6 5 9.84 1.88 5 6 -4 6.16 1.21 -5 -6 4 8.55 1.83 -5 -6 4 6.44 1.53 5 -6 -4 7.76 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0.44 -6 0 18 20.61 1.88 6 0 -18 21.41 1.88 6 0 -18 18.17 1.87 -6 0 17 84.06 4.34 6 0 -17 82.39 4.71 6 0 -17 78.42 4.28 6 0 -17 71.77 4.14 6 0 -16 1.46 0.91 -6 0 16 -0.32 0.71 6 0 -16 0.61 0.61 -6 0 15 13.33 1.79 6 0 -15 10.1 1.9 6 0 -15 11.14 1.96 -6 0 15 11.54 1.55 -6 0 14 3.54 1.08 -6 0 14 4.85 1.23 6 0 -14 2.71 0.95 6 0 -14 2.74 1.09 -6 0 14 3.32 0.9 -6 0 13 1.29 0.59 6 0 -13 -0.16 0.75 -6 0 13 0.93 0.8 6 0 -13 -0.59 1.04 -6 0 13 0.59 0.43 6 0 -13 -0.57 1.01 -6 0 13 0.29 0.46 6 0 -13 -0.3 0.61 -6 0 13 0.24 0.56 -6 0 12 40.58 3.17 6 0 -12 41.76 3.6 6 0 -12 35.72 3.41 -6 0 12 32.58 2.43 -6 0 12 35.63 3.24 6 0 -12 43.05 3.58 -6 0 12 35.79 3.08 6 0 -12 34.69 3.64 6 0 -12 38.85 3.54 -6 0 12 35.93 2.68 -6 0 11 32.5 2.84 6 0 -11 31.48 3.24 6 0 -11 35.81 3.13 -6 0 10 210.65 6.99 6 0 -10 207.85 8.13 6 0 -10 205.04 7.21 -6 0 9 9.29 1.51 -6 0 9 8.38 1.35 6 0 -9 8.99 1.43 -6 0 8 2598.94 29.49 -6 0 8 2519.42 29.12 6 0 -8 2559.13 29.98 -6 0 7 7.9 1.25 6 0 -7 6.7 1.16 6 0 -6 794.03 10.76 6 0 -6 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17.58 2.03 8 4 -9 17.06 2.15 8 -4 -9 19.05 1.78 8 4 -9 17.75 1.89 8 4 -9 16.21 2.21 8 4 -9 18.16 2.31 8 -4 -9 18.71 2.48 8 -4 -8 23.28 2.55 -8 -4 8 15.82 2.51 8 -4 -8 21.7 2.48 -8 -4 8 18.96 2.61 8 4 -8 17.96 2.25 -8 -4 8 17.51 2.77 -8 -4 8 17.27 2.75 -8 -4 8 15.18 2.47 8 -4 -8 19.88 2.13 8 -4 -8 17.24 1.74 8 4 -8 18.45 1.96 8 4 -8 17.89 2.28 8 4 -8 22.12 2.53 8 -4 -8 18.08 2.49 8 -4 -7 14.17 1.96 -8 -4 7 11.77 2.32 8 -4 -7 13.21 1.91 8 4 -7 15.16 2.07 -8 -4 7 14.64 2.28 -8 -4 7 14.07 2.47 -8 -4 7 15.03 2.69 -8 -4 7 16.84 2.71 8 -4 -7 17 1.96 8 -4 -7 17.2 1.74 8 4 -7 13.76 1.7 8 4 -7 14.56 2.16 8 4 -7 16.9 2.2 8 -4 -7 14.74 2.18 8 -4 -6 124.87 5.57 8 4 -6 127.66 6.25 -8 -4 6 124.1 7.31 8 -4 -6 120.64 5.6 -8 -4 6 117.96 7.13 -8 -4 6 117.69 6.82 -8 -4 6 120.05 7.36 -8 -4 6 121.58 7.39 8 4 -6 121.4 5.74 -8 -4 6 119.95 6.41 8 -4 -6 132.32 5.31 8 -4 -6 122.57 4.62 8 4 -6 118.63 5.07 8 4 -6 125.86 6.03 8 -4 -6 116.55 6.05 -8 4 5 47.16 3.84 -8 4 5 41.19 3.81 8 4 -5 39.76 3.2 -8 -4 5 41.07 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1.46 13 1 -3 5.41 1.29 13 1 -2 -0.06 0.41 13 1 -2 -0.33 0.63 13 -1 -2 0.47 0.53 13 -1 -2 -0.03 0.6 13 -1 -2 -0.47 0.72 13 1 -2 1.49 0.82 13 1 -1 6.83 1.28 13 -1 -1 4.79 1.18 13 1 -1 3.96 1.13 13 -1 -1 5.82 1.38 13 1 -1 5.38 1.21 13 -1 -1 3.98 0.94 13 1 -1 6.38 1.24 13 -1 -1 6.28 1.14 13 1 0 -0.65 0.61 13 -1 0 0.92 0.62 13 -1 0 0.73 0.77 13 1 0 0.7 0.64 13 -1 0 0.89 0.67 13 1 1 -0.1 0.46 13 -1 1 0.16 0.5 13 -1 1 1.58 0.76 13 1 1 -0.21 0.55 13 -1 1 0.69 0.48 13 -1 2 3.57 0.86 13 1 2 2.15 0.69 13 1 2 1.83 0.78 13 -1 3 0.31 0.38 13 1 3 0.6 0.35 -13 -2 13 0.03 0.44 -13 -2 13 0.53 0.45 13 -2 -13 2.06 0.61 -13 2 13 0.71 0.47 13 2 -13 1.36 0.55 13 2 -13 0.63 0.44 13 -2 -13 1.9 0.6 -13 -2 12 0.89 0.64 -13 -2 12 -0.54 0.67 13 -2 -12 1.29 0.59 -13 2 12 1.38 0.88 13 2 -12 1.12 0.53 13 2 -12 0.71 0.45 13 -2 -12 2.06 0.76 13 2 -11 2.7 0.83 -13 -2 11 3.64 1.14 -13 -2 11 1.81 0.95 13 -2 -11 2.61 0.73 13 2 -11 1.88 0.66 13 -2 -11 1.69 0.72 13 2 -10 3.13 0.93 -13 -2 10 2.11 1.01 13 -2 -10 2.1 0.7 -13 -2 10 4.02 1.24 13 -2 -10 2.51 0.7 13 2 -10 1.82 0.7 13 -2 -10 2.25 0.83 13 2 -9 5.53 1.21 -13 -2 9 4.41 1.54 13 -2 -9 3.81 1.03 -13 -2 9 5.81 1.47 13 -2 -9 4.77 0.97 13 2 -9 3.67 1.03 13 -2 -9 4.71 1.13 13 2 -8 -0.62 0.68 -13 -2 8 -0.28 0.85 13 -2 -8 -1.17 0.78 -13 -2 8 0.87 0.85 13 2 -8 -0.41 0.55 13 -2 -8 0.47 0.52 13 -2 -8 0.11 0.58 13 2 -7 11.45 1.72 -13 -2 7 12.68 2.57 13 -2 -7 11.16 1.78 13 2 -7 11.96 1.74 13 -2 -7 13.41 1.66 13 -2 -7 11.32 1.8 -13 -2 6 3.47 1.45 13 -2 -6 2.28 0.94 13 2 -6 2.31 0.79 13 2 -6 2.01 0.85 13 2 -6 0.96 0.61 13 -2 -6 2.66 0.85 13 -2 -6 2.66 0.96 -13 -2 5 2.45 1.24 13 -2 -5 1.29 0.81 13 2 -5 1.12 0.84 13 2 -5 0.17 0.51 -13 -2 5 0.9 0.88 13 -2 -5 1.57 0.66 13 -2 -5 1.32 0.78 13 -2 -4 6.8 1.53 13 2 -4 9.31 1.76 13 2 -4 9.1 1.58 13 -2 -4 8.59 1.37 13 -2 -4 10.23 1.73 13 2 -3 4.08 1.19 -13 -2 3 6.17 1.86 13 -2 -3 3.12 0.88 13 -2 -3 4.93 1.35 13 2 -2 1.62 0.71 13 -2 -2 1.76 0.7 13 -2 -2 2.82 1.06 13 2 -1 1.2 0.61 -13 -2 1 2.11 1.72 13 -2 -1 1.29 0.63 13 2 -1 0.45 0.49 13 -2 -1 0.64 0.69 13 2 0 3.18 0.82 13 2 0 5.86 1.14 13 -2 0 3.08 0.82 13 2 0 2.69 0.86 13 -2 0 4.8 1.19 13 2 1 5.75 1.08 13 -2 1 6.29 1.24 13 2 1 6.65 1.1 13 -2 1 5.1 0.97 13 2 1 3.98 0.87 13 2 2 1.38 0.55 13 -2 2 1.16 0.52 13 3 -12 11.35 1.26 13 -3 -12 11.28 1.27 -13 3 12 14.64 1.72 -13 -3 11 1.82 0.74 -13 -3 11 0.46 0.56 -13 -3 11 1.29 0.64 13 -3 -11 -0.46 0.37 13 3 -11 0.67 0.48 -13 -3 11 0.24 0.46 -13 -3 10 6.87 1.32 13 3 -10 5.99 1.06 -13 -3 10 6.14 1.4 -13 -3 10 8.49 1.59 13 -3 -10 7.78 1.26 13 3 -10 6.76 1.12 -13 -3 10 7.8 1.53 -13 -3 9 0.46 0.5 -13 -3 9 0.05 0.68 13 3 -9 0.7 0.48 -13 -3 9 0.8 0.81 -13 -3 9 -0.32 0.58 13 -3 -9 -0.54 0.73 13 3 -9 -0.04 0.42 -13 -3 9 -0.09 0.62 13 3 -8 0.57 0.46 -13 -3 8 2.77 1.01 -13 -3 8 3.04 1.31 -13 -3 8 1.89 1.02 13 -3 -8 2.31 0.8 13 3 -8 1.06 0.63 -13 -3 8 2.79 1.18 13 3 -7 0.75 0.59 -13 -3 7 0.93 0.82 -13 -3 7 0.84 0.91 -13 -3 7 0.96 0.89 13 -3 -7 0.48 0.37 13 -3 -7 1.35 0.59 13 3 -7 1.11 0.65 -13 -3 7 0.06 0.73 13 3 -6 5.99 1.25 -13 -3 6 10.03 2.26 -13 -3 6 7.88 1.68 -13 -3 6 9.67 2.18 13 3 -6 6.54 1.22 -13 -3 6 9.03 1.89 13 -3 -6 7.87 1.23 13 -3 -6 8.52 1.43 13 -3 -5 10.23 1.46 13 3 -5 10.19 1.64 -13 -3 5 10.7 2.39 -13 -3 5 11.27 2.33 13 3 -5 9.01 1.46 -13 -3 5 11.3 2.06 13 -3 -5 7.15 1.17 13 -3 -5 9.97 1.58 13 -3 -4 26.29 2.18 13 -3 -4 26.49 2.35 13 3 -4 32.15 2.76 -13 -3 4 30.73 3.99 -13 -3 4 35.76 3.98 13 -3 -3 13.46 1.55 13 -3 -3 14.84 1.76 13 3 -3 16.02 1.95 -13 -3 3 17.74 3.04 -13 -3 3 20.4 2.92 13 3 -2 -0.1 0.48 13 -3 -2 0.53 0.37 13 3 -2 2.05 0.86 -13 -3 2 -1.09 1.21 -13 -3 2 1.48 1.32 13 -3 -2 0.21 0.39 13 -3 -1 3.54 0.9 13 3 -1 3.29 0.87 -13 -3 1 7.38 2.1 -13 -3 1 7.31 1.82 13 -3 -1 3.79 0.79 13 -3 0 2.84 0.69 13 3 0 2.15 0.69 13 -4 -8 12.37 1.2 -13 -4 8 16.91 2 -13 -4 8 13.83 1.75 -13 -4 7 0.63 0.61 13 -4 -7 0.81 0.43 -13 -4 7 -0.49 0.56 13 4 -6 3.9 0.79 -13 -4 6 4.67 1.28 -13 -4 6 5.92 1.33 13 -4 -6 5.16 0.83 -13 -4 6 7.62 1.55 13 4 -5 4.43 0.86 -13 -4 5 6.26 1.47 -13 -4 5 3.37 1.16 -13 -4 5 4.76 1.38 13 -4 -5 4.11 0.77 -13 -4 4 2.34 1.26 13 4 -4 2.56 0.69 -13 -4 4 3.22 1.27 -13 -4 4 1.95 0.84 -13 -4 4 3 1.09 13 -4 -4 2.38 0.58 -13 -4 3 8.42 1.89 13 4 -3 5.24 0.91 -13 -4 3 8.74 1.78 -13 -4 3 8.74 1.75 13 -4 -3 7.45 0.95 -14 0 12 0.95 0.74 14 0 -12 0.79 0.43 14 0 -12 1.27 0.58 -14 0 11 4.55 1.23 14 0 -11 3.5 0.8 14 0 -11 4.11 0.96 -14 0 10 12.42 2.11 14 0 -10 10.69 1.57 -14 0 9 0.28 0.95 14 0 -9 -0.27 0.54 14 0 -8 1.55 0.71 14 0 -7 -0.7 0.64 14 0 -6 1.43 0.77 14 0 -5 1.04 0.58 14 0 -5 -0.41 0.67 14 0 -4 2.71 0.91 14 0 -4 2.46 0.96 14 0 -3 -0.45 0.58 14 0 -3 -0.59 0.49 14 0 -2 4.93 1.13 14 0 -2 5.29 1.21 14 0 -1 0.24 0.46 14 0 -1 0.77 0.61 14 0 0 0.23 0.31 14 0 0 0 0.38 14 0 0 -0.22 0.33 14 0 1 10.34 1.31 14 1 -12 1.32 0.52 -14 -1 12 2.26 0.91 -14 1 12 1.73 0.73 -14 -1 12 1.49 0.74 14 -1 -12 1.11 0.45 -14 -1 11 4.57 1.17 14 -1 -11 5.97 0.93 -14 1 11 6.5 1.35 14 1 -11 5.34 1.04 -14 -1 11 8.19 1.62 14 -1 -11 6.09 1.1 14 1 -11 4.43 0.83 14 -1 -11 5.94 0.97 -14 -1 10 1.85 0.88 14 -1 -10 1.74 0.6 -14 1 10 2.05 0.86 -14 -1 10 1.88 1.07 14 -1 -10 1.62 0.62 14 1 -10 1.99 0.71 14 1 -10 1.22 0.53 14 -1 -10 2.39 0.71 14 -1 -9 -0.27 0.49 14 1 -9 0.15 0.42 -14 -1 9 0.2 0.6 14 -1 -9 0.32 0.41 14 -1 -9 -0.7 0.52 14 1 -9 -0.38 0.44 14 -1 -8 1.33 0.72 14 1 -8 0.62 0.43 14 -1 -8 1.61 0.71 14 1 -8 1.11 0.48 -14 -1 7 10.6 2.41 14 -1 -7 9.2 1.54 14 1 -7 8.63 1.44 14 1 -7 9 1.37 14 -1 -7 8.33 1.37 -14 -1 6 8.49 2.29 14 -1 -6 6.9 1.4 14 1 -6 8.53 1.44 14 1 -6 8.44 1.46 14 -1 -5 6.72 1.25 14 -1 -5 6.03 1.37 14 1 -5 4 0.96 14 1 -5 4.17 1.03 14 -1 -4 1.34 0.69 14 -1 -4 0.28 0.5 14 1 -4 1.05 0.6 14 1 -4 1.29 0.62 14 -1 -4 0.08 0.33 14 -1 -3 -0.57 0.58 14 1 -3 0.04 0.45 14 -1 -3 0.93 0.71 14 1 -3 0.17 0.34 14 1 -3 0.18 0.4 14 -1 -3 0.39 0.39 14 -1 -2 0.68 0.61 14 1 -2 -0.18 0.5 14 1 -2 0.57 0.45 14 -1 -2 1.04 0.67 14 1 -2 0.39 0.35 14 1 -1 0.8 0.51 14 -1 -1 0.48 0.41 14 1 -1 0.48 0.46 14 -1 -1 0.51 0.46 14 1 0 0.56 0.44 14 -1 0 1.02 0.56 14 1 0 0.2 0.41 14 -1 0 1.35 0.53 14 2 -11 2.04 0.6 -14 -2 11 2.11 0.81 -14 -2 11 3.19 1.05 -14 -2 11 1.37 0.63 14 -2 -11 1.94 0.59 -14 -2 10 0.5 0.44 14 2 -10 0.31 0.32 -14 -2 10 0.87 0.64 -14 2 10 -1.28 0.73 14 2 -10 0.98 0.4 14 2 -10 0.05 0.37 -14 -2 10 -1.19 0.85 14 -2 -10 0.92 0.48 -14 -2 9 0.04 0.7 14 2 -9 0.19 0.34 -14 2 9 1.6 1.01 14 -2 -9 0.74 0.47 14 2 -9 -0.2 0.38 14 2 -9 -0.47 0.44 -14 -2 9 1.13 0.94 14 -2 -9 0.21 0.36 14 -2 -8 1.08 0.67 14 2 -8 0.36 0.36 -14 -2 8 0.48 0.73 14 2 -8 0.6 0.39 14 2 -8 -0.56 0.55 -14 -2 8 0.01 0.74 14 -2 -8 1.24 0.64 14 -2 -7 3.33 0.86 14 2 -7 3.3 0.91 -14 -2 7 4.74 1.53 14 2 -7 3.5 0.86 -14 -2 7 3.6 1.36 14 -2 -7 4.53 0.84 14 -2 -7 3.24 0.87 14 -2 -6 6.56 1.22 14 2 -6 7.06 1.31 14 2 -6 7.07 1.2 14 -2 -6 6.92 1.06 14 -2 -5 23.99 1.91 14 2 -5 25.82 2.32 14 -2 -5 22.54 2.19 14 -2 -4 4.34 0.85 14 2 -4 3.69 0.85 -14 -2 4 7.35 2.06 14 -2 -4 5.99 1.21 14 -2 -3 2.39 0.66 14 2 -3 2.62 0.79 -14 -2 3 0.43 1.51 14 2 -3 2.1 0.62 14 -2 -3 2.08 0.66 14 -2 -2 0.58 0.41 14 2 -2 0.64 0.37 -14 -2 2 0.6 1.86 14 2 -2 1.49 0.62 14 -2 -2 0.83 0.47 14 2 -1 4.37 0.83 14 -2 -1 4.79 0.88 -14 -3 8 0.28 0.58 14 -3 -8 0.88 0.43 14 3 -8 1.28 0.48 14 3 -7 6.28 1 -14 -3 7 12.55 2.1 -14 -3 7 10.32 1.9 14 -3 -6 1.75 0.52 14 3 -6 1.07 0.53 14 -3 -5 1.3 0.46 14 3 -5 1.45 0.58 -14 -3 5 2.67 1.49 14 -3 -4 4.06 0.71 14 3 -4 4.88 0.87 15 0 -9 0.86 0.54 -15 0 8 -0.42 1.06 15 0 -8 0.03 0.46 15 0 -8 0.1 0.29 15 0 -7 16.03 1.66 15 0 -6 -0.4 0.35 15 0 -6 -1.63 0.61 15 0 -5 -0.8 0.49 15 0 -5 0.5 0.47 15 0 -4 0.04 0.39 15 -1 -8 3.78 0.82 15 1 -8 3.49 0.76 15 -1 -7 0.02 0.42 15 1 -7 0.56 0.42 15 -1 -6 1.94 0.68 15 1 -6 1.86 0.63 15 1 -5 0.15 0.42 15 -1 -5 0.03 0.35 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 C16 O2 C13 116.9(2) . . ? C24 O4 C29 116.7(2) . . ? C9 C8 C4 177.5(3) . . ? C12 C13 O2 120.9(2) . . ? C12 C13 C14 121.0(2) . . ? C14 C13 O2 118.0(2) . . ? C21 C22 C27 118.4(2) . . ? C21 C22 C23 122.2(2) . . ? C23 C22 C27 119.5(2) . . ? C11 C10 C4 122.26(19) . . ? C15 C10 C11 117.3(2) . . ? C15 C10 C4 120.47(18) . . ? H3A C3 H3B 109.0 . . ? C4 C3 H3A 110.9 . . ? C4 C3 H3B 110.9 . . ? C2 C3 H3A 110.9 . . ? C2 C3 H3B 110.9 . . ? C2 C3 C4 104.11(19) . . ? C10 C11 H11 119.3 . . ? C12 C11 C10 121.4(2) . . ? C12 C11 H11 119.3 . . ? C22 C21 H21 119.4 . . ? C20 C21 C22 121.2(2) . . ? C20 C21 H21 119.4 . . ? C8 C4 C10 109.24(17) . . ? C8 C4 C3 106.85(18) . . ? C8 C4 C5 109.22(18) . . ? C10 C4 C3 115.01(17) . . ? C10 C4 C5 114.03(17) . . ? C3 C4 C5 102.04(17) . . ? C13 C12 C11 119.1(2) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? O2 C16 C17 111.1(2) . . ? O3 C16 O2 122.8(2) . . ? O3 C16 C17 126.0(2) . . ? C27 C26 H26 119.4 . . ? C25 C26 H26 119.4 . . ? C25 C26 C27 121.2(2) . . ? C27 C28 H28 119.1 . . ? C19 C28 H28 119.1 . . ? C19 C28 C27 121.9(2) . . ? C10 C15 H15 119.1 . . ? C14 C15 C10 121.8(2) . . ? C14 C15 H15 119.1 . . ? C26 C27 C22 118.6(2) . . ? C26 C27 C28 122.7(2) . . ? C28 C27 C22 118.7(2) . . ? C13 C14 C15 119.3(2) . . ? C13 C14 H14 120.4 . . ? C15 C14 H14 120.4 . . ? C22 C23 H23 119.9 . . ? C24 C23 C22 120.1(2) . . ? C24 C23 H23 119.9 . . ? C6 C5 C4 111.20(19) . . ? C6 C5 C1 106.0(2) . . ? C1 C5 C4 102.49(18) . . ? C7 C5 C4 115.3(2) . . ? C7 C5 C6 108.9(2) . . ? C7 C5 C1 112.5(2) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C28 C19 C20 119.0(2) . . ? C28 C19 C17 120.2(2) . . ? C20 C19 C17 120.8(2) . . ? C8 C9 H9 180.0 . . ? C21 C20 C19 120.8(2) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? O4 C24 C25 113.9(2) . . ? C23 C24 O4 125.5(2) . . ? C23 C24 C25 120.6(2) . . ? C26 C25 C24 120.1(2) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C3 C2 H2A 110.9 . . ? C3 C2 H2B 110.9 . . ? H2A C2 H2B 108.9 . . ? C1 C2 C3 104.43(19) . . ? C1 C2 H2A 110.9 . . ? C1 C2 H2B 110.9 . . ? O1 C1 C5 124.9(3) . . ? O1 C1 C2 124.7(2) . . ? C2 C1 C5 110.3(2) . . ? C16 C17 C19 106.55(18) . . ? C16 C17 H17 108.6 . . ? C16 C17 C18 110.4(2) . . ? C19 C17 H17 108.6 . . ? C18 C17 C19 114.0(2) . . ? C18 C17 H17 108.6 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O4 C29 H29A 109.5 . . ? O4 C29 H29B 109.5 . . ? O4 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? 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 O2 C13 1.407(3) . ? O2 C16 1.356(3) . ? O4 C24 1.368(3) . ? O4 C29 1.433(4) . ? O3 C16 1.196(3) . ? C8 C4 1.481(3) . ? C8 C9 1.169(4) . ? C13 C12 1.369(3) . ? C13 C14 1.370(4) . ? C22 C21 1.408(3) . ? C22 C27 1.421(3) . ? C22 C23 1.419(3) . ? C10 C11 1.391(3) . ? C10 C4 1.525(3) . ? C10 C15 1.387(3) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C4 1.557(3) . ? C3 C2 1.517(3) . ? C11 H11 0.9300 . ? C11 C12 1.388(3) . ? C21 H21 0.9300 . ? C21 C20 1.370(3) . ? C4 C5 1.580(3) . ? C12 H12 0.9300 . ? C16 C17 1.512(3) . ? O1 C1 1.193(3) . ? C26 H26 0.9300 . ? C26 C27 1.404(3) . ? C26 C25 1.366(4) . ? C28 H28 0.9300 . ? C28 C27 1.418(3) . ? C28 C19 1.361(4) . ? C15 H15 0.9300 . ? C15 C14 1.379(3) . ? C14 H14 0.9300 . ? C23 H23 0.9300 . ? C23 C24 1.361(4) . ? C5 C6 1.531(3) . ? C5 C1 1.533(3) . ? C5 C7 1.516(3) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C19 C20 1.411(4) . ? C19 C17 1.526(3) . ? C9 H9 0.9300 . ? C20 H20 0.9300 . ? C24 C25 1.414(4) . ? C25 H25 0.9300 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 C1 1.507(4) . ? C17 H17 0.9800 . ? C17 C18 1.521(4) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? 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 O2 C13 C12 C11 178.5(2) . . . . ? O2 C13 C14 C15 -179.2(2) . . . . ? O2 C16 C17 C19 -96.5(2) . . . . ? O2 C16 C17 C18 139.2(2) . . . . ? O4 C24 C25 C26 -179.8(2) . . . . ? O3 C16 C17 C19 79.8(3) . . . . ? O3 C16 C17 C18 -44.5(4) . . . . ? C8 C4 C5 C6 -166.7(2) . . . . ? C8 C4 C5 C1 80.4(2) . . . . ? C8 C4 C5 C7 -42.1(3) . . . . ? C13 O2 C16 O3 -3.3(4) . . . . ? C13 O2 C16 C17 173.14(19) . . . . ? C22 C21 C20 C19 0.9(4) . . . . ? C22 C23 C24 O4 179.4(2) . . . . ? C22 C23 C24 C25 -1.7(4) . . . . ? C10 C11 C12 C13 0.5(4) . . . . ? C10 C4 C5 C6 -44.2(3) . . . . ? C10 C4 C5 C1 -157.07(19) . . . . ? C10 C4 C5 C7 80.4(3) . . . . ? C10 C15 C14 C13 0.9(4) . . . . ? C3 C4 C5 C6 80.5(2) . . . . ? C3 C4 C5 C1 -32.4(2) . . . . ? C3 C4 C5 C7 -155.0(2) . . . . ? C3 C2 C1 O1 -165.6(4) . . . . ? C3 C2 C1 C5 12.6(3) . . . . ? C11 C10 C4 C8 -143.4(2) . . . . ? C11 C10 C4 C3 -23.3(3) . . . . ? C11 C10 C4 C5 94.1(2) . . . . ? C11 C10 C15 C14 0.8(3) . . . . ? C21 C22 C27 C26 179.6(2) . . . . ? C21 C22 C27 C28 1.3(3) . . . . ? C21 C22 C23 C24 -178.1(2) . . . . ? C4 C10 C11 C12 177.3(2) . . . . ? C4 C10 C15 C14 -178.0(2) . . . . ? C4 C3 C2 C1 -33.4(3) . . . . ? C4 C5 C1 O1 -169.0(4) . . . . ? C4 C5 C1 C2 12.9(3) . . . . ? C12 C13 C14 C15 -2.1(4) . . . . ? C16 O2 C13 C12 74.4(3) . . . . ? C16 O2 C13 C14 -108.4(3) . . . . ? C28 C19 C20 C21 0.4(3) . . . . ? C28 C19 C17 C16 97.7(3) . . . . ? C28 C19 C17 C18 -140.3(3) . . . . ? C15 C10 C11 C12 -1.5(3) . . . . ? C15 C10 C4 C8 35.3(3) . . . . ? C15 C10 C4 C3 155.4(2) . . . . ? C15 C10 C4 C5 -87.2(2) . . . . ? C27 C22 C21 C20 -1.7(3) . . . . ? C27 C22 C23 C24 0.8(3) . . . . ? C27 C26 C25 C24 0.4(4) . . . . ? C27 C28 C19 C20 -0.8(3) . . . . ? C27 C28 C19 C17 -178.72(19) . . . . ? C14 C13 C12 C11 1.4(4) . . . . ? C23 C22 C21 C20 177.2(2) . . . . ? C23 C22 C27 C26 0.7(3) . . . . ? C23 C22 C27 C28 -177.62(19) . . . . ? C23 C24 C25 C26 1.1(4) . . . . ? C6 C5 C1 O1 74.3(4) . . . . ? C6 C5 C1 C2 -103.8(3) . . . . ? C19 C28 C27 C22 -0.1(3) . . . . ? C19 C28 C27 C26 -178.4(2) . . . . ? C20 C19 C17 C16 -80.2(3) . . . . ? C20 C19 C17 C18 41.8(3) . . . . ? C25 C26 C27 C22 -1.3(3) . . . . ? C25 C26 C27 C28 177.0(2) . . . . ? C2 C3 C4 C8 -73.3(2) . . . . ? C2 C3 C4 C10 165.26(19) . . . . ? C2 C3 C4 C5 41.3(2) . . . . ? C17 C19 C20 C21 178.3(2) . . . . ? C7 C5 C1 O1 -44.6(4) . . . . ? C7 C5 C1 C2 137.3(2) . . . . ? C29 O4 C24 C23 -1.1(4) . . . . ? C29 O4 C24 C25 179.9(3) . . . . ?