#------------------------------------------------------------------------------ #$Date: 2017-12-21 02:06:18 +0200 (Thu, 21 Dec 2017) $ #$Revision: 204423 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548516.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_1548516 loop_ _publ_author_name 'Thomas, Santana A. L.' 'von Salm, Jacqueline L.' 'Clark, Shane' 'Ferlita, Steve' 'Nemani, Prasanth' 'Azhari, Ala' 'Rice, Christopher A.' 'Wilson, Nerida G.' 'Kyle, Dennis E.' 'Baker, Bill J.' _publ_section_title ; Keikipukalides, Furanocembrane Diterpenes from the Antarctic Deep Sea Octocoral Plumarella delicatissima ; _journal_name_full 'Journal of Natural Products' _journal_paper_doi 10.1021/acs.jnatprod.7b00732 _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C22 H24 O7' _chemical_formula_sum 'C22 H24 O7' _chemical_formula_weight 400.41 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens mixed _audit_creation_date 2017-06-02 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.7671(2) _cell_length_b 11.4162(3) _cell_length_c 19.4875(4) _cell_measurement_reflns_used 4397 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 49.40 _cell_measurement_theta_min 4.49 _cell_volume 1950.44(8) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100.02 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker D8 Venture PHOTON 100 CMOS' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator mirrors _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0664 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 29803 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 77.394 _diffrn_reflns_theta_min 4.489 _diffrn_source 'INCOATEC Imus micro-focus source' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.845 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9008 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1299 before and 0.0782 after correction. The Ratio of minimum to maximum transmission is 0.9008. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.364 _exptl_crystal_description plate _exptl_crystal_F_000 848 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.116 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.190 _refine_diff_density_min -0.179 _refine_diff_density_rms 0.042 _refine_ls_abs_structure_details ; Flack x determined using 1498 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.02(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 273 _refine_ls_number_reflns 4102 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0401 _refine_ls_R_factor_gt 0.0344 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.5898P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0782 _refine_ls_wR_factor_ref 0.0812 _reflns_Friedel_coverage 0.740 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.983 _reflns_number_gt 3763 _reflns_number_total 4102 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file np7b00732_si_003.cif _cod_data_source_block nbp13_69_h_6_3 _cod_database_code 1548516 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.975 _shelx_estimated_absorpt_t_min 0.780 _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: C25(H25), C19(H19), C9(H9), C14(H14) 2.b Secondary CH2 refined with riding coordinates: C8(H8A,H8B), C13(H13A,H13B), C21(H21A,H21B) 2.c Aromatic/amide H refined with riding coordinates: C4(H4), C20(H20), C2(H2) 2.d Idealised Me refined as rotating group: C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C12(H12A,H12B,H12C) ; _shelx_res_file ; nbp13_69_h_6_3_0m.res created by SHELXL-2014/7 TITL nbp13_69_h_6_3_0m_a.res in P2(1)2(1)2(1) REM Old TITL NBP13_69_H_6_3_0m in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.088, Rweak 0.028, Alpha 0.001, Orientation as input REM Flack x = 0.137 ( 0.097 ) from Parsons' quotients REM Formula found by SHELXT: C22 O7 CELL 1.54178 8.7671 11.4162 19.4875 90 90 90 ZERR 4 0.0002 0.0003 0.0004 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 UNIT 88 96 28 L.S. 10 PLAN 20 SIZE 0.31 0.116 0.03 TEMP -173.13 bond BOND $H list 4 acta conf fmap 2 REM REM REM WGHT 0.036600 0.589800 FVAR 0.23793 O6 3 0.594635 0.467534 0.452961 11.00000 0.01689 0.02164 = 0.01395 0.00190 0.00053 0.00333 O24 3 0.891226 0.342477 0.344548 11.00000 0.01453 0.02812 = 0.01979 -0.00196 0.00173 0.00213 O26 3 0.134775 0.592001 0.356531 11.00000 0.01841 0.02265 = 0.01925 0.00125 -0.00346 0.00345 O18 3 0.593896 0.577181 0.274568 11.00000 0.02151 0.02123 = 0.01759 0.00384 0.00152 -0.00281 O1 3 0.758562 0.291827 0.650875 11.00000 0.02573 0.02808 = 0.01745 0.00125 -0.00603 0.00484 O17 3 0.468413 0.689897 0.349544 11.00000 0.02870 0.01854 = 0.02265 0.00035 -0.00228 -0.00172 O29 3 0.063617 0.552891 0.247980 11.00000 0.02669 0.03433 = 0.01867 0.00247 -0.00469 0.00133 C5 1 0.733184 0.412072 0.443107 11.00000 0.01339 0.01674 = 0.01882 -0.00136 0.00097 -0.00144 C16 1 0.475208 0.598526 0.318214 11.00000 0.02119 0.02081 = 0.01334 0.00577 -0.00254 0.00138 C7 1 0.551284 0.446730 0.518798 11.00000 0.01853 0.01806 = 0.01310 -0.00029 -0.00035 -0.00132 C3 1 0.658929 0.380045 0.550675 11.00000 0.01747 0.01643 = 0.01556 -0.00071 -0.00203 -0.00127 C4 1 0.777637 0.357804 0.501112 11.00000 0.01590 0.01821 = 0.01838 0.00095 -0.00274 0.00169 AFIX 43 H4 2 0.868439 0.313928 0.507972 11.00000 -1.20000 AFIX 0 C23 1 0.734795 0.340921 0.318792 11.00000 0.01448 0.02170 = 0.01705 -0.00110 0.00266 0.00073 C25 1 0.784611 0.424996 0.371756 11.00000 0.01432 0.02097 = 0.01738 0.00215 -0.00023 -0.00102 AFIX 13 H25 2 0.797984 0.507522 0.355640 11.00000 -1.20000 AFIX 0 C19 1 0.569895 0.466164 0.239611 11.00000 0.02479 0.02279 = 0.01385 0.00012 -0.00158 -0.00158 AFIX 13 H19 2 0.553273 0.482424 0.189745 11.00000 -1.20000 AFIX 0 C20 1 0.423300 0.422660 0.269474 11.00000 0.01728 0.02413 = 0.01413 0.00180 -0.00498 0.00011 AFIX 43 H20 2 0.375042 0.351231 0.257058 11.00000 -1.20000 AFIX 0 C27 1 0.055033 0.613376 0.298758 11.00000 0.01488 0.02544 = 0.02062 0.00746 -0.00055 -0.00309 C15 1 0.369663 0.497856 0.315895 11.00000 0.01767 0.02085 = 0.01379 0.00331 -0.00358 0.00130 C2 1 0.654770 0.344363 0.622538 11.00000 0.02159 0.01833 = 0.01570 -0.00119 -0.00108 0.00086 AFIX 43 H2 2 0.566616 0.362979 0.648705 11.00000 -1.20000 AFIX 0 C8 1 0.403198 0.500109 0.540632 11.00000 0.01717 0.02812 = 0.01399 0.00097 -0.00083 0.00444 AFIX 23 H8A 2 0.424483 0.563917 0.573675 11.00000 -1.20000 H8B 2 0.342231 0.439906 0.564812 11.00000 -1.20000 AFIX 0 C13 1 0.248639 0.452108 0.433094 11.00000 0.01650 0.02005 = 0.01682 0.00057 0.00126 -0.00070 AFIX 23 H13A 2 0.321767 0.386132 0.435253 11.00000 -1.20000 H13B 2 0.150247 0.423455 0.451524 11.00000 -1.20000 AFIX 0 C9 1 0.307163 0.550136 0.480788 11.00000 0.01562 0.01945 = 0.01504 0.00141 0.00056 0.00189 AFIX 13 H9 2 0.374789 0.602446 0.453065 11.00000 -1.20000 AFIX 0 C14 1 0.225080 0.484433 0.357386 11.00000 0.01788 0.01733 = 0.01732 -0.00048 -0.00185 -0.00054 AFIX 13 H14 2 0.162679 0.421136 0.335703 11.00000 -1.20000 AFIX 0 C10 1 0.181380 0.625965 0.512069 11.00000 0.02061 0.02414 = 0.01713 -0.00039 -0.00039 0.00704 C21 1 0.711934 0.388672 0.246835 11.00000 0.01748 0.02652 = 0.01588 -0.00051 0.00294 -0.00197 AFIX 23 H21A 2 0.703522 0.322168 0.214452 11.00000 -1.20000 H21B 2 0.802943 0.434877 0.233728 11.00000 -1.20000 AFIX 0 C22 1 0.651040 0.230991 0.337815 11.00000 0.02215 0.01981 = 0.02171 -0.00041 0.00104 -0.00163 AFIX 137 H22A 2 0.694299 0.164606 0.312561 11.00000 -1.50000 H22B 2 0.542905 0.239447 0.326077 11.00000 -1.50000 H22C 2 0.661214 0.217124 0.387232 11.00000 -1.50000 AFIX 0 C28 1 -0.044079 0.720159 0.305752 11.00000 0.02157 0.02983 = 0.03065 0.00749 -0.00081 0.00285 AFIX 137 H28A 2 -0.150685 0.698693 0.297348 11.00000 -1.50000 H28B 2 -0.012158 0.779309 0.272256 11.00000 -1.50000 H28C 2 -0.034008 0.752089 0.352212 11.00000 -1.50000 AFIX 0 C11 1 0.064871 0.575022 0.549913 11.00000 0.02555 0.02616 = 0.04316 -0.00232 0.01371 0.00345 C12 1 0.194501 0.749995 0.504189 11.00000 0.03413 0.02560 = 0.03907 0.00154 0.01046 0.00830 AFIX 137 H12A 2 0.290994 0.776564 0.524244 11.00000 -1.50000 H12B 2 0.109277 0.788527 0.527628 11.00000 -1.50000 H12C 2 0.192230 0.769961 0.455290 11.00000 -1.50000 AFIX 0 H11A 2 0.050988 0.489221 0.548947 11.00000 0.07750 H11B 2 -0.008274 0.623920 0.573370 11.00000 0.04337 HKLF 4 REM nbp13_69_h_6_3_0m_a.res in P2(1)2(1)2(1) REM R1 = 0.0344 for 3763 Fo > 4sig(Fo) and 0.0401 for all 4102 data REM 273 parameters refined using 0 restraints END WGHT 0.0341 0.6270 REM Highest difference peak 0.190, deepest hole -0.179, 1-sigma level 0.042 Q1 1 0.2417 0.5955 0.4916 11.00000 0.05 0.19 Q2 1 0.6399 0.4271 0.2492 11.00000 0.05 0.17 Q3 1 0.0196 0.7869 0.3243 11.00000 0.05 0.16 Q4 1 0.3060 0.4820 0.3347 11.00000 0.05 0.15 Q5 1 0.2606 0.5054 0.4590 11.00000 0.05 0.15 Q6 1 0.8200 0.3502 0.6459 11.00000 0.05 0.15 Q7 1 0.7785 0.5171 0.5959 11.00000 0.05 0.15 Q8 1 0.4878 0.4768 0.5315 11.00000 0.05 0.15 Q9 1 0.3590 0.5237 0.5052 11.00000 0.05 0.15 Q10 1 0.1218 0.5262 0.6019 11.00000 0.05 0.15 Q11 1 0.3681 0.4882 0.2823 11.00000 0.05 0.15 Q12 1 -0.0153 0.5275 0.5261 11.00000 0.05 0.14 Q13 1 -0.1310 0.6967 0.2573 11.00000 0.05 0.14 Q14 1 0.6830 0.5476 0.6020 11.00000 0.05 0.14 Q15 1 0.8738 0.2588 0.6272 11.00000 0.05 0.14 Q16 1 0.2730 0.7842 0.4745 11.00000 0.05 0.14 Q17 1 0.7615 0.3553 0.4650 11.00000 0.05 0.14 Q18 1 0.1769 0.3725 0.2858 11.00000 0.05 0.14 Q19 1 0.7250 0.3682 0.2861 11.00000 0.05 0.13 Q20 1 -0.1209 0.6418 0.6114 11.00000 0.05 0.13 ; _shelx_res_checksum 14573 _shelx_hkl_file ; -1 0 0 -0.12 0.19 -1 0 0 0.05 0.20 -1 0 0 0.13 0.21 -1 0 0 -0.01 0.21 -2 0 0 115.50 3.90 -2 0 0 116.07 3.92 -2 0 0 116.94 3.74 -3 0 0 -0.57 0.42 -3 0 0 0.49 0.57 -4 0 0 0.25 0.80 -4 0 0 0.51 0.64 -5 0 0 1.06 0.99 -5 0 0 0.05 0.97 5 0 0 -0.53 1.40 -6 0 0 208.33 6.67 -6 0 0 215.14 7.90 -6 0 0 200.35 6.55 -6 0 0 198.50 6.73 -6 0 0 192.45 8.59 -6 0 0 202.92 6.62 -7 0 0 0.31 0.80 -7 0 0 -1.30 1.94 7 0 0 -2.03 2.00 -7 0 0 0.12 0.82 -7 0 0 -0.70 0.67 8 0 0 -0.18 3.38 -8 0 0 1.60 0.76 -8 0 0 2.84 0.93 -8 0 0 7.09 2.98 -8 0 0 1.19 0.70 -8 0 0 2.66 0.79 -9 0 0 1.09 0.71 -9 0 0 -0.17 0.90 -9 0 0 0.09 0.92 -9 0 0 -1.14 0.67 -10 0 0 8.84 0.98 -10 0 0 12.26 1.27 -10 0 0 9.91 0.98 0 -1 0 0.09 0.15 0 1 0 0.00 0.14 0 1 0 0.07 0.11 -1 1 0 -0.01 0.23 1 1 0 0.21 0.25 -1 -1 0 -0.06 0.26 -1 -1 0 0.16 0.26 -1 1 0 0.16 0.29 -2 -1 0 3.88 0.75 -2 -1 0 4.56 0.72 -2 1 0 3.97 0.69 -2 1 0 4.39 0.80 -2 1 0 4.91 0.55 -3 1 0 81.92 3.16 -3 1 0 80.61 3.29 -3 -1 0 79.30 3.17 -3 1 0 83.30 2.83 -3 -1 0 80.47 3.11 -4 -1 0 -0.10 0.63 -4 1 0 1.12 0.84 4 1 0 1.33 0.84 -4 1 0 -0.23 0.82 -4 1 0 1.43 0.66 -4 -1 0 0.31 0.73 5 -1 0 3.09 1.33 -5 1 0 4.31 1.19 -5 -1 0 2.12 0.97 -5 1 0 5.20 1.08 -5 -1 0 3.87 1.02 -6 -1 0 14.74 2.54 6 1 0 18.51 2.39 -6 1 0 20.19 1.67 -6 1 0 19.20 2.14 -6 1 0 16.19 1.56 -6 1 0 18.19 1.74 -6 -1 0 16.86 1.80 -6 -1 0 16.44 1.44 -6 -1 0 18.21 1.46 -6 1 0 14.54 2.43 -6 1 0 17.31 1.57 -6 -1 0 18.20 2.51 -6 -1 0 16.90 1.50 -7 1 0 31.14 1.92 -7 1 0 29.32 1.81 -7 1 0 26.86 2.15 -7 -1 0 30.50 1.78 -7 -1 0 34.60 3.43 -7 -1 0 29.42 1.95 -7 -1 0 25.64 1.64 -7 1 0 30.59 2.62 -7 1 0 29.00 1.74 7 1 0 35.63 3.68 -7 1 0 29.56 3.76 -7 -1 0 29.34 1.78 -8 -1 0 58.81 2.61 -8 -1 0 52.64 2.35 8 1 0 47.51 6.33 -8 1 0 49.68 3.44 -8 1 0 51.08 2.78 -8 1 0 57.23 2.54 -8 -1 0 58.86 2.58 -8 1 0 55.47 2.54 -8 1 0 58.36 5.53 -8 1 0 60.37 2.50 -8 -1 0 63.34 5.47 -8 -1 0 56.76 2.48 -9 1 0 4.06 0.83 -9 -1 0 4.46 0.88 -9 1 0 5.35 1.08 -9 -1 0 3.47 0.85 -9 -1 0 6.85 1.24 -9 1 0 5.16 0.90 -9 -1 0 7.07 1.16 -10 1 0 3.01 0.79 -10 -1 0 4.05 1.12 -10 1 0 2.30 0.62 -10 1 0 2.33 0.65 -10 -1 0 1.64 0.57 -10 -1 0 4.17 0.83 0 -2 0 787.03 22.65 0 2 0 770.19 22.47 0 2 0 780.30 22.61 -1 -2 0 194.92 5.93 -1 2 0 189.96 6.05 1 2 0 209.12 6.06 -1 -2 0 197.86 6.11 1 -2 0 197.48 5.98 -1 -2 0 213.33 6.76 2 2 0 54.39 2.05 -2 2 0 52.07 2.29 -2 -2 0 53.50 2.14 -2 -2 0 51.83 2.23 -2 2 0 52.08 2.11 -3 -2 0 43.89 2.12 -3 2 0 40.93 2.07 -3 2 0 41.09 2.26 -3 -2 0 40.48 2.03 3 2 0 41.55 1.93 -4 2 0 69.71 3.27 4 2 0 66.97 3.04 -4 2 0 73.21 3.46 -4 -2 0 67.96 3.18 -4 -2 0 72.32 3.23 -5 2 0 2.88 1.17 -5 -2 0 2.14 1.00 -5 2 0 1.31 1.26 5 2 0 2.65 1.17 5 -2 0 3.25 1.34 6 -2 0 140.39 6.23 -6 2 0 145.07 6.04 -6 2 0 132.42 4.71 -6 2 0 133.63 4.80 -6 -2 0 134.55 4.81 6 2 0 131.57 5.69 -6 2 0 132.14 4.75 -6 -2 0 133.39 5.71 -6 -2 0 128.42 4.68 -6 -2 0 141.78 4.68 -6 -2 0 132.11 4.63 -6 -2 0 129.80 5.81 -6 -2 0 128.47 4.52 -6 2 0 138.43 4.72 -7 -2 0 6.45 2.74 -7 -2 0 5.72 1.21 -7 2 0 0.33 2.40 -7 2 0 2.02 0.76 -7 2 0 4.64 0.94 -7 -2 0 3.72 0.75 -7 -2 0 5.24 0.99 -7 -2 0 3.47 0.78 7 2 0 8.09 2.13 -7 2 0 5.67 1.05 -7 2 0 3.41 0.84 -7 -2 0 4.32 1.93 8 2 0 4.45 3.39 -8 -2 0 4.87 0.77 -8 2 0 5.73 0.93 -8 2 0 5.01 0.93 -8 -2 0 6.84 1.20 -8 2 0 8.47 1.43 -8 -2 0 4.82 0.89 -8 -2 0 3.76 3.41 -8 2 0 7.94 3.65 -9 2 0 53.82 2.36 -9 2 0 50.40 2.28 -9 -2 0 58.82 2.41 -9 -2 0 58.42 2.39 -9 2 0 56.25 2.41 -9 -2 0 54.80 2.31 -9 -2 0 50.80 2.24 -10 2 0 5.36 1.09 -10 2 0 6.37 1.05 -10 -2 0 5.38 0.85 -10 2 0 6.09 0.94 -10 -2 0 5.93 0.78 -10 -2 0 4.53 0.82 0 3 0 0.36 0.28 0 3 0 0.16 0.39 0 -3 0 -0.73 0.42 -1 -3 0 731.38 21.54 1 3 0 741.14 21.61 1 -3 0 734.02 21.60 -1 3 0 748.14 21.59 -1 3 0 728.20 21.88 -1 -3 0 760.35 21.94 -2 3 0 178.18 6.18 2 -3 0 178.96 5.57 -2 3 0 181.80 5.87 2 3 0 192.32 5.78 -2 -3 0 184.33 5.90 -2 -3 0 177.13 6.12 3 3 0 149.77 4.92 -3 -3 0 151.61 5.12 -3 3 0 135.91 5.34 -3 -3 0 149.48 5.35 -3 3 0 143.89 5.08 3 -3 0 138.48 4.49 4 3 0 141.24 5.11 -4 3 0 138.76 5.65 -4 3 0 139.17 5.31 -4 -3 0 150.19 5.37 -4 -3 0 143.75 5.44 5 3 0 0.83 1.08 -5 -3 0 0.29 0.70 -5 3 0 -0.49 1.35 -5 -3 0 0.41 0.70 -5 3 0 1.23 0.99 -5 -3 0 0.68 0.86 -5 -3 0 -0.23 1.07 -5 3 0 1.46 0.98 -5 3 0 0.55 1.31 5 -3 0 0.87 1.29 -5 -3 0 0.71 1.00 -5 3 0 0.70 0.91 -6 -3 0 11.04 2.06 6 3 0 7.28 1.80 -6 3 0 7.86 1.29 -6 -3 0 8.69 1.28 6 -3 0 7.96 2.40 -6 -3 0 8.97 1.20 -6 3 0 8.96 1.68 -6 3 0 8.72 2.08 -6 3 0 7.33 1.33 -6 -3 0 9.65 1.43 -6 -3 0 5.66 1.10 -6 -3 0 9.23 1.79 -6 -3 0 9.52 1.07 -6 3 0 7.37 1.44 -7 -3 0 66.06 5.32 -7 -3 0 67.56 3.04 -7 3 0 69.59 3.00 -7 3 0 71.18 3.10 -7 -3 0 67.97 2.71 -7 -3 0 67.66 2.81 -7 3 0 76.21 3.07 -7 3 0 71.86 2.91 -7 -3 0 70.30 2.80 -7 3 0 77.29 5.34 7 3 0 62.26 4.78 -7 -3 0 60.00 5.22 -7 -3 0 66.90 2.93 -8 -3 0 1.61 0.77 -8 3 0 1.25 0.78 8 3 0 3.50 4.34 -8 3 0 0.93 0.83 -8 3 0 0.87 0.95 -8 -3 0 1.45 0.76 -8 3 0 4.13 4.81 -8 -3 0 0.99 0.68 -8 -3 0 1.18 0.67 -8 3 0 0.02 0.72 -9 3 0 8.61 1.25 -9 3 0 5.50 0.94 -9 3 0 5.59 0.95 -9 -3 0 7.26 0.95 -9 -3 0 5.92 1.11 -9 -3 0 6.06 1.00 -9 3 0 6.47 0.94 -10 3 0 3.72 0.69 -10 -3 0 3.70 0.67 -10 -3 0 2.18 0.55 -10 3 0 2.18 0.66 -10 -3 0 2.42 0.55 0 -4 0 29.78 1.65 0 4 0 28.06 1.28 0 4 0 28.69 1.59 0 -4 0 28.83 1.62 -1 -4 0 464.41 13.97 -1 4 0 458.28 13.53 1 -4 0 453.71 13.63 -1 -4 0 448.42 13.54 1 4 0 454.22 13.63 -1 4 0 446.89 13.92 2 4 0 25.82 1.41 2 -4 0 23.91 1.48 -2 -4 0 24.24 1.18 -2 -4 0 24.09 1.71 -2 4 0 22.99 1.83 -2 4 0 25.01 1.54 -3 -4 0 30.93 2.10 -3 4 0 32.39 1.95 -3 4 0 31.14 2.29 3 4 0 31.14 1.77 -4 4 0 -0.20 1.20 -4 -4 0 -0.09 0.83 -4 -4 0 1.16 1.14 4 4 0 -0.92 0.77 -4 4 0 0.15 1.12 4 -4 0 0.39 1.03 -5 4 0 72.01 3.04 -5 -4 0 71.76 3.99 -5 4 0 76.36 4.38 -5 -4 0 84.62 4.03 -5 4 0 72.31 3.01 -5 4 0 74.87 4.01 -5 4 0 69.99 3.08 -5 -4 0 67.58 2.77 -5 4 0 71.13 3.01 5 4 0 73.42 3.47 -5 -4 0 66.86 2.87 -5 -4 0 70.69 2.70 5 -4 0 74.88 4.13 -5 -4 0 68.34 3.00 -5 -4 0 74.15 2.76 -6 -4 0 13.63 1.28 -6 4 0 15.57 1.71 -6 4 0 11.81 2.51 -6 4 0 11.20 1.39 -6 -4 0 13.85 2.04 -6 4 0 14.49 1.64 -6 4 0 12.01 1.98 -6 4 0 12.40 1.55 6 -4 0 13.94 2.79 6 4 0 10.96 1.95 -6 -4 0 12.47 1.36 -6 -4 0 12.25 2.61 -6 -4 0 14.05 1.37 -7 4 0 6.68 1.12 -7 -4 0 7.02 1.06 -7 -4 0 9.94 1.39 7 4 0 8.94 2.51 -7 4 0 4.85 1.13 -7 4 0 8.33 1.26 -7 -4 0 7.19 1.15 -7 4 0 7.16 1.36 -7 -4 0 8.38 3.21 -7 4 0 9.78 1.78 -7 -4 0 7.03 1.03 -7 4 0 7.36 3.68 -8 4 0 2.04 1.14 -8 -4 0 -0.15 0.69 -8 4 0 -0.04 0.74 -8 -4 0 0.45 0.63 -8 4 0 -0.58 0.81 -8 4 0 0.23 0.70 -8 -4 0 -1.60 0.85 -8 -4 0 -0.52 0.68 -9 -4 0 4.21 0.76 -9 4 0 4.92 0.90 -9 -4 0 4.89 0.91 -9 -4 0 5.10 0.95 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0.13 0.77 6 5 0 -0.57 2.06 -6 5 0 1.48 3.16 -6 5 0 3.51 2.37 -6 -5 0 0.28 0.78 -6 -5 0 1.56 2.35 -6 5 0 -0.47 0.72 -6 -5 0 -0.04 0.65 -6 -5 0 0.37 0.59 -6 -5 0 1.62 0.62 6 -5 0 -1.41 2.27 -7 -5 0 2.49 0.69 -7 5 0 4.48 0.97 7 5 0 5.92 3.92 -7 -5 0 3.53 0.74 -7 -5 0 3.81 0.78 -7 5 0 2.32 0.84 -7 -5 0 -3.31 3.17 -7 5 0 3.46 0.90 -7 5 0 1.67 1.00 7 -5 0 5.57 5.70 -7 -5 0 3.90 0.95 -8 5 0 1.69 0.81 -8 -5 0 1.59 0.65 -8 -5 0 0.86 0.76 -8 5 0 1.07 0.71 -8 -5 0 1.09 0.58 -8 5 0 2.41 0.90 -8 -5 0 1.37 0.70 -9 -5 0 0.30 0.62 -9 5 0 -0.45 0.61 -9 -5 0 0.27 0.45 -9 5 0 1.81 0.75 -9 5 0 0.50 0.72 -9 -5 0 0.66 0.59 -10 5 0 0.31 0.67 -10 5 0 0.40 0.64 -10 -5 0 0.53 0.45 -10 -5 0 0.35 0.55 0 6 0 97.52 4.12 0 -6 0 100.70 4.04 0 6 0 107.64 3.72 0 -6 0 98.87 4.16 -1 -6 0 7.64 1.51 1 6 0 5.94 0.84 1 -6 0 7.43 1.19 -1 6 0 6.22 1.18 1 6 0 5.92 1.04 1 -6 0 4.96 1.24 -1 -6 0 4.13 0.93 -1 6 0 3.49 0.96 2 -6 0 5.01 1.21 -2 6 0 3.19 1.22 2 6 0 4.45 0.88 2 -6 0 3.50 1.48 -2 -6 0 5.40 1.39 -2 6 0 5.26 1.30 2 6 0 4.16 1.12 3 6 0 127.54 4.77 -3 6 0 120.43 4.49 -3 6 0 117.24 5.57 -3 6 0 121.86 5.21 3 -6 0 126.70 5.35 -3 6 0 118.09 4.38 -3 -6 0 120.41 4.29 -3 -6 0 127.99 5.40 -3 6 0 120.43 4.31 -3 6 0 118.09 4.47 -3 -6 0 125.92 4.08 -4 -6 0 2.06 1.54 -4 -6 0 0.64 0.74 -4 6 0 2.40 0.93 -4 6 0 0.75 1.57 -4 -6 0 2.21 0.90 -4 -6 0 1.59 0.98 -4 6 0 1.40 2.19 -4 6 0 2.71 0.96 -4 6 0 1.43 0.92 4 -6 0 1.41 1.45 -4 6 0 1.72 0.76 4 6 0 3.16 1.21 -5 6 0 94.65 5.84 -5 -6 0 98.01 3.40 -5 -6 0 94.00 5.23 -5 6 0 96.28 4.08 -5 -6 0 83.80 3.78 5 6 0 92.17 4.66 -5 -6 0 95.21 3.90 5 -6 0 89.83 5.33 -6 6 0 0.05 0.72 -6 6 0 -0.04 0.94 -6 -6 0 0.65 0.74 -6 6 0 -1.39 2.76 -6 -6 0 0.30 0.60 -6 6 0 -1.43 0.86 -6 6 0 -0.04 0.78 -6 -6 0 0.57 0.76 -6 -6 0 -0.49 0.58 -6 -6 0 4.13 2.51 -7 -6 0 6.58 1.18 -7 6 0 10.22 1.35 -7 -6 0 7.99 1.01 -7 -6 0 7.84 1.30 -7 6 0 9.05 1.63 -7 -6 0 12.46 3.79 -7 6 0 9.41 1.33 7 -6 0 6.04 4.84 -7 -6 0 8.42 1.11 -7 6 0 9.48 1.31 -8 -6 0 24.04 1.37 -8 -6 0 24.80 1.59 -8 6 0 23.85 1.69 -8 6 0 26.11 1.79 -8 -6 0 25.58 1.55 -8 -6 0 23.42 1.35 -8 6 0 24.11 1.51 -9 6 0 0.05 0.54 -9 6 0 0.85 0.79 -9 -6 0 1.17 0.88 -9 -6 0 0.05 0.49 -9 6 0 0.88 0.63 -9 -6 0 0.07 0.50 -10 -6 0 2.29 0.60 -10 6 0 2.82 1.13 -10 -6 0 2.70 0.55 0 7 0 -0.75 0.67 0 -7 0 0.41 1.26 0 7 0 0.74 1.11 0 -7 0 -0.81 1.65 0 7 0 0.77 1.09 1 -7 0 1.86 1.05 -1 7 0 0.51 1.38 1 -7 0 0.03 1.43 -1 -7 0 0.74 1.21 1 7 0 0.36 0.96 -1 -7 0 -0.30 1.01 -1 7 0 2.86 1.21 -1 7 0 0.39 0.85 1 7 0 1.99 0.99 -1 7 0 1.56 1.22 2 7 0 54.41 3.05 -2 -7 0 48.58 2.34 -2 7 0 48.41 3.44 2 -7 0 54.34 3.44 -2 -7 0 53.02 2.24 -2 -7 0 52.83 3.53 2 7 0 49.05 2.42 2 7 0 51.95 2.53 -2 7 0 52.03 2.58 -2 7 0 47.06 2.84 -2 7 0 50.55 2.44 -2 7 0 49.55 2.37 3 7 0 25.67 2.61 -3 7 0 22.84 1.88 -3 7 0 22.12 1.91 3 -7 0 26.80 3.04 -3 7 0 21.79 1.81 -3 -7 0 18.93 2.22 -3 -7 0 22.84 1.62 -3 7 0 26.25 3.20 3 7 0 23.01 2.06 -3 7 0 24.07 1.58 -3 -7 0 27.18 1.64 -3 -7 0 24.75 1.74 3 7 0 26.59 1.78 -3 -7 0 25.02 2.81 -4 -7 0 3.49 2.08 -4 7 0 3.36 0.91 -4 -7 0 5.56 0.84 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0.54 0 8 0 10.03 1.40 0 -8 0 12.34 2.22 0 8 0 10.57 1.65 0 -8 0 9.05 1.79 0 8 0 7.99 2.04 0 -8 0 9.76 2.24 0 8 0 9.83 1.30 -1 -8 0 6.48 1.50 -1 8 0 9.11 1.61 -1 8 0 8.00 1.92 1 8 0 8.86 1.94 1 -8 0 8.29 1.75 -1 8 0 9.33 1.58 1 8 0 7.32 1.18 1 8 0 9.49 1.45 1 -8 0 6.82 2.71 -1 -8 0 7.68 1.20 -1 -8 0 7.74 1.96 2 -8 0 34.47 3.26 -2 -8 0 36.71 2.01 -2 8 0 34.05 2.19 2 8 0 34.68 2.02 -2 8 0 28.29 2.32 2 8 0 38.65 3.18 -2 -8 0 31.56 3.53 -2 8 0 34.06 3.62 -2 -8 0 36.03 1.75 -2 8 0 34.66 2.10 2 8 0 30.50 2.69 -2 8 0 37.78 2.01 -3 8 0 3.34 1.24 -3 -8 0 5.07 0.86 3 8 0 6.19 1.63 -3 8 0 4.34 1.08 -3 8 0 5.08 2.25 -3 -8 0 4.88 1.94 -3 -8 0 5.81 1.08 3 8 0 3.99 0.91 3 -8 0 9.39 2.04 3 8 0 7.05 1.98 -4 8 0 13.90 1.54 -4 8 0 13.13 1.38 4 -8 0 19.95 3.61 -4 -8 0 14.78 1.49 4 8 0 17.74 3.80 -4 -8 0 13.33 1.43 4 8 0 8.98 2.05 -4 -8 0 9.29 1.77 -4 8 0 10.76 1.71 -4 8 0 17.79 3.62 4 8 0 15.66 1.69 -4 -8 0 11.18 2.99 -4 8 0 14.98 1.68 -4 -8 0 14.48 1.49 -5 -8 0 0.85 2.88 -5 -8 0 1.98 0.94 -5 8 0 1.07 0.73 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7.56 1.34 -8 4 -4 8.37 1.42 -8 4 -4 7.78 1.35 -9 -4 -4 8.27 1.02 -9 4 4 6.78 1.08 -9 -4 -4 7.73 0.88 -9 4 4 8.24 1.06 -9 -4 -4 7.12 0.93 -9 -4 -4 7.20 1.33 -9 -4 4 8.21 1.14 -9 -4 4 7.39 0.89 -9 4 -4 8.26 1.36 -9 4 -4 6.81 1.07 -9 4 -4 6.82 1.22 10 4 -4 0.24 0.74 -10 4 4 0.10 0.56 -10 -4 -4 0.37 0.52 -10 4 4 -0.38 0.58 -10 -4 -4 0.70 0.52 -10 -4 4 -0.48 0.53 -10 -4 4 -0.10 0.52 -10 -4 4 0.26 0.44 0 5 4 32.41 2.01 0 5 4 34.11 1.89 0 5 -4 33.45 2.09 0 -5 4 34.85 2.19 0 -5 -4 34.19 2.04 0 -5 -4 32.60 1.98 -1 -5 -4 12.17 1.23 1 -5 4 10.16 1.55 -1 5 4 14.40 1.38 1 5 -4 12.53 1.47 1 5 -4 13.92 1.04 -1 5 4 12.60 1.61 -1 -5 -4 12.48 1.61 1 5 4 14.54 1.19 -1 5 -4 12.59 1.62 1 -5 -4 12.42 1.49 -1 -5 4 12.40 1.58 1 -5 -4 13.32 1.50 1 5 4 12.63 1.54 -2 5 4 8.68 1.66 -2 -5 -4 11.65 1.50 2 -5 4 10.52 1.42 -2 -5 -4 9.72 1.26 -2 5 4 9.57 1.55 2 5 -4 7.64 1.31 2 -5 -4 6.70 1.14 -2 5 -4 8.67 1.65 2 5 4 9.18 1.08 -2 -5 4 8.77 1.45 2 5 4 9.21 1.44 3 5 -4 8.30 1.48 -3 5 4 8.06 1.52 -3 5 4 8.15 1.38 -3 -5 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1.13 0 4 21 1.05 1.78 0 4 21 3.12 0.83 0 4 -21 0.62 1.06 0 -4 21 3.92 1.38 0 4 -21 0.69 0.76 0 -4 -21 2.06 0.65 -1 -4 -21 6.28 1.14 -1 4 21 4.48 0.89 -1 -4 -21 4.33 1.64 -1 4 21 4.02 1.28 1 4 -21 6.62 1.16 -1 4 -21 3.41 2.11 1 -4 -21 5.64 1.09 -1 4 -21 7.75 1.21 -1 4 -21 7.98 1.37 -1 -4 21 7.32 1.27 2 4 -21 7.37 1.13 -2 -4 -21 4.93 0.80 -2 -4 -21 6.73 0.97 -2 4 21 6.43 1.52 -2 4 21 3.94 0.96 2 -4 -21 5.48 1.04 -2 4 -21 5.14 0.99 -2 -4 21 7.65 1.57 -2 4 -21 8.49 1.19 -3 -4 -21 3.59 0.85 -3 -4 -21 1.17 1.40 -3 4 21 2.80 1.11 3 4 -21 3.67 0.73 -3 -4 -21 4.51 0.84 -3 4 21 5.20 1.11 -3 4 -21 4.68 0.86 -3 4 -21 3.09 0.99 3 -4 -21 4.46 1.04 -3 4 -21 3.10 1.05 -4 -4 -21 15.08 1.16 4 4 -21 11.67 1.08 -4 -4 -21 12.75 1.35 -4 4 -21 16.19 1.16 -4 -4 21 15.77 1.41 -4 4 -21 15.58 1.19 0 5 21 5.72 1.11 0 -5 -21 2.65 0.65 0 5 -21 2.97 1.67 0 5 -21 3.64 0.76 -1 -5 -21 1.38 1.42 -1 -5 -21 2.15 0.61 1 5 -21 1.84 0.63 -1 5 21 1.32 1.22 -1 5 21 2.79 1.09 -1 -5 21 2.60 0.75 -1 5 -21 4.75 1.36 1 5 21 0.75 1.09 -1 5 -21 0.91 1.87 1 -5 -21 2.22 0.57 -1 5 -21 1.92 0.71 -2 -5 -21 2.02 0.83 -2 5 21 3.35 1.23 2 5 -21 2.55 0.78 -2 5 21 4.19 0.97 -2 -5 -21 0.20 0.92 -2 5 -21 0.84 0.89 2 -5 -21 2.17 0.56 -2 5 -21 1.46 1.25 -2 -5 21 1.41 1.44 -2 -5 21 0.65 0.78 -2 5 -21 4.12 1.25 -3 -5 -21 1.14 0.87 -3 5 21 0.05 0.85 -3 -5 -21 2.21 0.68 3 5 -21 1.65 0.64 -3 -5 21 -0.25 1.18 -3 5 -21 1.87 0.70 -3 5 -21 2.07 0.89 4 5 -21 6.17 1.13 -4 -5 -21 6.51 0.94 -4 5 -21 7.00 0.99 -4 5 -21 4.12 0.70 0 -6 -21 23.79 1.79 0 6 21 26.16 1.72 0 6 21 20.14 1.83 0 6 -21 27.74 1.71 -1 6 21 6.66 1.16 -1 -6 -21 8.96 1.05 1 6 21 7.90 1.35 -1 6 -21 8.68 1.48 1 -6 -21 7.96 1.30 -1 -6 21 8.08 1.16 -1 6 -21 8.75 1.22 -2 -6 -21 5.67 0.97 2 6 -21 3.97 0.72 -2 6 21 4.51 0.87 -2 -6 -21 4.43 0.73 -2 6 -21 1.43 1.17 2 -6 -21 6.32 0.89 -2 -6 21 6.03 1.17 -2 6 -21 3.85 0.98 3 6 -21 11.28 1.24 -3 -6 -21 10.06 1.43 3 -6 21 14.65 1.12 -3 6 -21 12.60 1.20 3 -6 -21 11.33 1.08 0 -7 21 0.69 0.67 0 -7 -21 1.91 0.51 0 7 -21 2.03 0.67 0 7 21 1.85 0.96 1 -7 21 0.58 0.62 -1 7 21 1.63 0.89 1 7 -21 2.75 0.67 -1 -7 21 0.29 0.58 1 -7 -21 0.92 0.52 -1 7 -21 1.52 0.67 2 -7 21 1.78 1.06 2 -7 -21 0.83 0.54 0 0 -22 6.96 1.64 0 0 22 7.21 1.27 0 0 -22 8.39 1.33 -1 0 -22 12.47 2.16 1 0 -22 12.22 1.44 1 0 -22 12.94 1.47 -1 0 22 15.95 1.45 1 0 22 13.26 1.45 -1 0 -22 13.72 1.29 2 0 22 0.60 0.81 -2 0 -22 -0.90 0.86 -2 0 22 -0.70 0.78 2 0 -22 -1.06 1.13 -2 0 -22 -0.12 0.68 2 0 -22 -0.33 0.73 -3 0 -22 -0.83 0.67 -3 0 22 -0.70 0.79 -3 0 -22 -1.36 0.82 -3 0 -22 -0.79 0.69 3 0 -22 1.00 0.69 -4 0 -22 5.25 0.97 -4 0 -22 7.05 1.02 4 0 -22 5.40 0.95 -4 0 22 6.51 1.12 -4 0 -22 7.53 1.12 -5 0 -22 6.79 1.24 0 1 22 2.29 0.79 0 1 -22 2.83 0.87 0 -1 22 0.36 0.75 0 1 -22 1.77 0.99 0 -1 -22 1.60 0.74 1 -1 22 2.13 0.88 1 1 -22 2.54 0.81 -1 -1 -22 2.14 1.79 -1 1 22 1.45 0.75 1 1 -22 1.48 0.91 -1 -1 -22 2.18 0.80 1 -1 -22 3.66 1.38 -1 1 -22 0.24 1.85 -1 -1 22 1.99 0.88 -1 1 -22 1.85 0.77 1 1 22 2.62 0.75 1 -1 -22 1.90 0.79 -2 -1 -22 1.36 0.68 -2 -1 -22 1.23 0.92 2 -1 22 2.49 0.97 2 1 -22 1.75 1.49 -2 -1 -22 1.12 0.95 2 1 -22 0.98 0.69 -2 1 22 1.16 0.80 2 -1 -22 0.31 0.85 -2 1 -22 1.84 0.75 -2 -1 22 2.91 0.81 3 -1 22 4.46 1.09 3 1 -22 4.01 0.73 -3 -1 -22 6.92 1.25 -3 -1 -22 5.33 1.06 -3 1 22 5.75 1.17 -3 -1 22 4.61 0.86 3 -1 -22 6.62 1.14 -3 1 -22 4.66 1.12 -3 1 -22 2.48 0.76 -3 1 -22 3.88 0.75 -4 -1 -22 5.50 1.00 4 1 -22 3.69 0.74 -4 1 22 2.20 0.89 -4 -1 -22 4.42 0.79 -4 1 -22 2.13 0.70 -4 1 -22 3.64 0.71 -4 1 -22 3.44 0.72 -4 -1 22 3.46 0.74 4 -1 -22 2.87 0.68 0 2 -22 12.89 1.40 0 -2 -22 13.40 1.24 0 2 22 12.95 1.42 0 2 -22 15.96 1.45 0 -2 22 14.81 1.47 1 -2 22 6.50 1.01 1 2 -22 7.80 1.15 -1 -2 -22 5.85 0.92 -1 2 22 5.30 0.83 1 2 -22 5.69 1.18 -1 2 -22 7.55 1.30 -1 2 -22 4.72 1.15 -1 -2 22 8.80 1.44 1 -2 -22 5.27 0.88 1 2 22 4.54 0.92 -2 -2 -22 2.77 0.85 -2 -2 -22 1.34 1.11 2 2 -22 2.51 0.67 -2 2 22 2.83 0.84 2 -2 22 1.14 1.07 -2 -2 -22 1.69 1.49 -2 2 -22 1.31 0.77 2 -2 -22 1.48 0.74 -2 2 -22 0.50 1.16 -2 -2 22 1.88 0.90 -3 -2 -22 7.72 1.30 -3 -2 -22 7.69 1.26 -3 2 22 7.43 1.49 3 2 -22 8.19 1.07 3 -2 22 7.46 2.40 -3 -2 22 6.32 1.12 3 -2 -22 4.92 0.91 -3 2 -22 6.72 1.16 -3 2 -22 6.57 0.93 3 -2 -22 10.21 1.69 -4 -2 -22 19.57 1.26 4 2 -22 22.89 1.33 -4 -2 -22 21.70 1.35 -4 2 22 21.01 1.49 -4 -2 -22 19.16 1.48 -4 -2 22 23.94 1.43 -4 2 -22 23.90 1.37 4 -2 -22 20.37 1.70 -4 2 -22 20.19 1.26 0 -3 22 0.09 1.02 0 -3 -22 0.36 0.61 0 3 22 -0.56 0.70 0 3 -22 -1.38 0.94 0 3 -22 1.77 0.79 -1 -3 -22 0.89 0.73 1 -3 22 1.12 1.39 1 3 -22 -1.87 1.83 -1 3 22 0.38 0.73 1 3 -22 0.47 0.66 -1 3 -22 0.96 0.77 1 3 22 0.93 0.73 -1 -3 22 -0.69 0.94 -1 3 -22 0.98 1.08 -1 -3 22 0.71 0.92 -2 -3 -22 16.80 1.28 -2 3 22 19.34 1.49 2 3 -22 16.71 1.30 -2 -3 -22 18.47 1.60 -2 3 -22 12.32 1.68 -2 3 -22 17.00 1.32 -2 3 -22 18.38 1.82 -2 -3 22 15.31 1.50 2 -3 -22 17.62 1.33 -3 -3 -22 1.83 0.68 3 3 -22 1.45 0.69 -3 3 22 -0.34 0.91 -3 -3 -22 3.19 1.11 3 -3 -22 2.06 0.94 -3 -3 22 1.59 0.87 -3 3 -22 -0.04 0.76 -3 3 -22 2.25 0.66 4 3 -22 2.23 0.67 -4 -3 -22 2.38 0.66 -4 3 -22 1.17 0.69 -4 3 -22 0.79 0.70 0 4 22 0.02 0.71 0 4 -22 0.24 0.70 0 -4 22 3.72 1.81 0 -4 -22 0.42 0.62 0 4 -22 0.37 1.37 -1 -4 -22 6.62 1.06 -1 4 22 5.82 0.96 1 4 -22 5.83 1.19 -1 -4 22 9.70 1.90 -1 4 -22 8.22 1.31 1 4 22 6.18 1.08 -1 -4 22 9.83 1.49 -2 -4 -22 2.50 0.97 -2 -4 -22 2.03 0.64 -2 4 22 0.70 0.88 2 4 -22 2.18 0.95 -2 4 -22 2.79 0.78 -2 -4 22 4.26 1.03 -2 4 -22 2.87 0.94 2 -4 -22 1.91 0.63 -3 -4 -22 1.17 0.75 -3 -4 -22 3.70 0.81 3 4 -22 2.10 0.62 3 -4 -22 2.85 0.81 -3 -4 22 3.91 1.00 -3 4 -22 1.34 0.84 -3 4 -22 3.03 0.73 0 5 -22 4.59 0.77 0 -5 22 4.78 0.72 0 -5 -22 5.14 0.99 0 5 22 5.02 0.91 1 5 -22 2.81 0.69 -1 5 -22 0.52 1.21 -1 -5 22 2.52 0.79 1 5 22 2.82 0.97 2 5 -22 6.83 1.11 -2 -5 -22 8.33 1.05 2 -5 -22 8.05 0.96 -2 5 -22 7.42 0.98 -2 5 -22 6.27 1.27 2 5 22 5.98 1.24 3 5 -22 -0.47 0.64 -3 5 -22 1.07 1.42 0 -6 22 0.41 0.66 0 6 -22 1.65 0.73 0 -6 -22 -0.20 0.58 -1 -6 -22 -1.12 0.82 1 -6 22 1.24 0.65 1 6 -22 -0.37 0.62 -1 6 -22 0.42 0.66 1 -6 -22 0.07 0.53 0 0 23 0.89 0.88 0 0 -23 0.67 0.67 -1 0 -23 27.52 1.52 1 0 23 32.90 1.77 -1 0 23 29.23 1.76 1 0 -23 26.05 1.83 1 0 -23 25.49 1.73 2 0 -23 8.81 1.64 -2 0 23 11.56 1.82 2 0 23 11.09 1.39 -2 0 -23 9.18 1.54 -2 0 -23 8.11 1.71 2 0 -23 10.57 1.30 -3 0 23 -0.44 0.73 3 0 23 -0.59 0.89 -3 0 -23 -0.53 0.68 3 0 -23 0.93 0.74 -3 0 -23 -0.30 0.87 0 -1 23 2.84 0.80 0 1 -23 0.93 1.16 0 1 -23 1.76 0.83 0 1 23 3.33 0.81 0 -1 -23 3.35 0.74 -1 1 23 8.35 1.16 1 1 -23 8.04 1.35 1 1 -23 6.45 1.29 -1 -1 -23 7.98 1.02 1 -1 23 5.53 1.07 1 1 23 8.17 1.26 1 -1 -23 9.08 1.55 -1 1 -23 8.93 1.32 -1 -1 23 7.97 1.41 2 1 -23 1.77 0.71 -2 -1 -23 1.80 0.72 -2 1 23 2.44 0.97 -2 -1 -23 3.40 1.51 2 -1 23 2.27 1.03 2 1 23 1.61 0.77 2 -1 -23 0.97 0.95 -2 1 -23 2.35 0.82 -2 1 -23 4.18 1.61 -2 -1 23 1.87 0.85 -3 1 23 2.16 0.74 -3 -1 -23 4.11 0.80 3 1 -23 2.83 0.66 -3 -1 -23 1.77 0.88 -3 -1 23 3.41 1.25 3 1 23 2.36 0.86 -3 1 -23 1.08 0.96 -3 1 -23 2.59 0.69 0 -2 23 0.18 0.85 0 2 -23 0.34 0.82 0 -2 -23 0.68 0.61 0 2 -23 -1.09 0.94 1 2 -23 10.19 1.61 1 2 -23 9.97 1.24 -1 -2 -23 12.84 1.18 1 -2 23 11.99 1.61 -1 2 23 11.18 1.37 -1 -2 23 12.66 1.39 1 -2 -23 11.20 1.25 -1 2 -23 10.55 1.30 1 2 23 13.26 1.30 2 2 -23 -0.05 0.66 -2 -2 -23 0.63 0.63 -2 2 23 0.50 0.68 2 -2 -23 0.30 0.82 -2 2 -23 0.71 0.67 2 2 23 0.39 0.64 -2 -2 23 -0.88 0.69 -3 2 23 0.95 0.79 3 2 -23 2.66 0.75 -3 -2 -23 3.76 0.73 -3 2 -23 2.72 0.68 3 2 23 2.86 0.68 0 3 -23 3.23 1.17 0 3 23 1.33 0.72 0 -3 -23 1.40 0.62 0 -3 23 1.51 1.28 0 3 -23 2.31 0.96 -1 -3 -23 0.62 0.72 -1 3 23 1.31 0.75 1 3 -23 -0.26 0.67 -1 3 -23 1.60 1.45 1 -3 -23 1.00 0.61 -1 -3 23 -0.69 0.96 1 3 23 0.04 0.67 -1 3 -23 -0.69 0.80 2 3 -23 17.17 1.19 -2 3 23 16.20 1.35 -2 -3 -23 18.15 1.27 2 3 23 15.86 1.23 -2 3 -23 16.35 1.32 -2 -3 23 15.31 1.46 2 -3 -23 16.44 1.34 3 3 -23 5.25 1.03 -3 3 -23 7.12 1.00 0 4 -23 0.51 0.77 0 -4 -23 0.87 0.54 0 4 23 0.57 0.75 -1 4 23 1.84 1.02 -1 -4 -23 3.20 0.62 1 4 -23 2.47 0.66 -2 -4 -23 -1.86 1.15 2 4 -23 0.88 0.64 0 -5 -23 3.03 0.65 1 -5 -23 0.62 0.74 0 0 24 7.60 1.16 -1 0 -24 6.85 1.08 -1 0 24 6.77 1.11 1 0 24 8.56 1.20 -2 0 24 -0.39 0.63 -2 0 -24 0.46 0.64 0 -1 24 7.09 1.32 0 -1 -24 5.39 1.08 0 1 -24 10.31 1.40 0 1 24 10.01 1.45 -1 -1 -24 16.32 1.18 1 -1 24 20.47 1.44 -1 1 24 14.55 1.32 1 -1 -24 15.65 1.83 -1 -1 24 16.08 1.30 -1 1 -24 18.16 1.37 1 1 24 16.25 1.22 -2 1 24 0.06 0.73 -2 -1 -24 1.46 0.67 -2 1 -24 1.83 0.66 0 2 24 5.07 0.86 0 -2 -24 5.13 0.96 -1 2 24 1.81 0.85 -1 -2 -24 1.34 0.59 1 2 24 0.90 0.40 -1 2 -24 0.84 1.06 1 -2 -24 3.51 1.24 0 -3 -24 12.54 1.01 -1 -3 -24 1.66 0.93 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 2639 _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' 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 O6 O 0.59464(18) 0.46753(14) 0.45296(8) 0.0175(3) Uani 1 1 d . O24 O 0.89123(18) 0.34248(15) 0.34455(8) 0.0208(4) Uani 1 1 d . O26 O 0.13478(18) 0.59200(14) 0.35653(8) 0.0201(4) Uani 1 1 d . O18 O 0.59390(18) 0.57718(14) 0.27457(8) 0.0201(4) Uani 1 1 d . O1 O 0.7586(2) 0.29183(15) 0.65087(9) 0.0238(4) Uani 1 1 d . O17 O 0.4684(2) 0.68990(14) 0.34954(9) 0.0233(4) Uani 1 1 d . O29 O 0.0636(2) 0.55289(16) 0.24798(9) 0.0266(4) Uani 1 1 d . C5 C 0.7332(2) 0.41207(19) 0.44311(11) 0.0163(4) Uani 1 1 d . C16 C 0.4752(3) 0.5985(2) 0.31821(11) 0.0184(5) Uani 1 1 d . C7 C 0.5513(3) 0.44673(19) 0.51880(11) 0.0166(4) Uani 1 1 d . C3 C 0.6589(3) 0.38005(19) 0.55067(12) 0.0165(5) Uani 1 1 d . C4 C 0.7776(3) 0.3578(2) 0.50111(12) 0.0175(5) Uani 1 1 d . H4 H 0.8684 0.3139 0.5080 0.021 Uiso 1 1 calc R C23 C 0.7348(3) 0.3409(2) 0.31879(12) 0.0177(5) Uani 1 1 d . C25 C 0.7846(2) 0.4250(2) 0.37176(12) 0.0176(5) Uani 1 1 d . H25 H 0.7980 0.5075 0.3556 0.021 Uiso 1 1 calc R C19 C 0.5699(3) 0.4662(2) 0.23961(12) 0.0205(5) Uani 1 1 d . H19 H 0.5533 0.4824 0.1897 0.025 Uiso 1 1 calc R C20 C 0.4233(3) 0.4227(2) 0.26947(11) 0.0185(5) Uani 1 1 d . H20 H 0.3750 0.3512 0.2571 0.022 Uiso 1 1 calc R C27 C 0.0550(3) 0.6134(2) 0.29876(12) 0.0203(5) Uani 1 1 d . C15 C 0.3697(3) 0.4979(2) 0.31590(11) 0.0174(5) Uani 1 1 d . C2 C 0.6548(3) 0.3444(2) 0.62254(12) 0.0185(5) Uani 1 1 d . H2 H 0.5666 0.3630 0.6487 0.022 Uiso 1 1 calc R C8 C 0.4032(3) 0.5001(2) 0.54063(11) 0.0198(5) Uani 1 1 d . H8A H 0.4245 0.5639 0.5737 0.024 Uiso 1 1 calc R H8B H 0.3422 0.4399 0.5648 0.024 Uiso 1 1 calc R C13 C 0.2486(3) 0.4521(2) 0.43309(12) 0.0178(5) Uani 1 1 d . H13A H 0.3218 0.3861 0.4353 0.021 Uiso 1 1 calc R H13B H 0.1502 0.4235 0.4515 0.021 Uiso 1 1 calc R C9 C 0.3072(3) 0.5501(2) 0.48079(12) 0.0167(4) Uani 1 1 d . H9 H 0.3748 0.6024 0.4531 0.020 Uiso 1 1 calc R C14 C 0.2251(3) 0.4844(2) 0.35739(12) 0.0175(5) Uani 1 1 d . H14 H 0.1627 0.4211 0.3357 0.021 Uiso 1 1 calc R C10 C 0.1814(3) 0.6260(2) 0.51207(12) 0.0206(5) Uani 1 1 d . C21 C 0.7119(3) 0.3887(2) 0.24683(12) 0.0200(5) Uani 1 1 d . H21A H 0.7035 0.3222 0.2145 0.024 Uiso 1 1 calc R H21B H 0.8029 0.4349 0.2337 0.024 Uiso 1 1 calc R C22 C 0.6510(3) 0.2310(2) 0.33781(13) 0.0212(5) Uani 1 1 d . H22A H 0.6943 0.1646 0.3126 0.032 Uiso 1 1 calc GR H22B H 0.5429 0.2394 0.3261 0.032 Uiso 1 1 calc GR H22C H 0.6612 0.2171 0.3872 0.032 Uiso 1 1 calc GR C28 C -0.0441(3) 0.7202(2) 0.30575(14) 0.0274(6) Uani 1 1 d . H28A H -0.1507 0.6987 0.2973 0.041 Uiso 1 1 calc GR H28B H -0.0122 0.7793 0.2723 0.041 Uiso 1 1 calc GR H28C H -0.0340 0.7521 0.3522 0.041 Uiso 1 1 calc GR C11 C 0.0649(3) 0.5750(2) 0.54991(16) 0.0316(6) Uani 1 1 d . C12 C 0.1945(3) 0.7500(3) 0.50419(16) 0.0329(6) Uani 1 1 d . H12A H 0.2910 0.7766 0.5242 0.049 Uiso 1 1 calc GR H12B H 0.1093 0.7885 0.5276 0.049 Uiso 1 1 calc GR H12C H 0.1922 0.7700 0.4553 0.049 Uiso 1 1 calc GR H11A H 0.051(6) 0.489(4) 0.549(2) 0.077(14) Uiso 1 1 d . H11B H -0.008(4) 0.624(3) 0.5734(17) 0.043(10) Uiso 1 1 d . 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 O6 0.0169(8) 0.0216(8) 0.0140(7) 0.0019(6) 0.0005(6) 0.0033(6) O24 0.0145(8) 0.0281(9) 0.0198(8) -0.0020(7) 0.0017(7) 0.0021(7) O26 0.0184(8) 0.0227(8) 0.0192(8) 0.0012(7) -0.0035(6) 0.0035(7) O18 0.0215(8) 0.0212(8) 0.0176(8) 0.0038(6) 0.0015(7) -0.0028(7) O1 0.0257(9) 0.0281(9) 0.0174(8) 0.0012(7) -0.0060(7) 0.0048(7) O17 0.0287(9) 0.0185(8) 0.0226(9) 0.0003(7) -0.0023(8) -0.0017(7) O29 0.0267(9) 0.0343(10) 0.0187(9) 0.0025(7) -0.0047(8) 0.0013(8) C5 0.0134(10) 0.0167(10) 0.0188(11) -0.0014(9) 0.0010(9) -0.0014(8) C16 0.0212(11) 0.0208(12) 0.0133(10) 0.0058(9) -0.0025(9) 0.0014(9) C7 0.0185(10) 0.0181(11) 0.0131(10) -0.0003(9) -0.0004(9) -0.0013(9) C3 0.0175(11) 0.0164(10) 0.0156(11) -0.0007(8) -0.0020(9) -0.0013(8) C4 0.0159(10) 0.0182(11) 0.0184(12) 0.0010(8) -0.0027(9) 0.0017(9) C23 0.0145(10) 0.0217(11) 0.0171(11) -0.0011(9) 0.0027(9) 0.0007(9) C25 0.0143(10) 0.0210(11) 0.0174(11) 0.0022(9) -0.0002(9) -0.0010(9) C19 0.0248(12) 0.0228(11) 0.0138(11) 0.0001(9) -0.0016(9) -0.0016(10) C20 0.0173(11) 0.0241(11) 0.0141(10) 0.0018(9) -0.0050(9) 0.0001(9) C27 0.0149(11) 0.0254(12) 0.0206(12) 0.0075(10) -0.0006(9) -0.0031(9) C15 0.0177(11) 0.0208(11) 0.0138(10) 0.0033(9) -0.0036(9) 0.0013(9) C2 0.0216(12) 0.0183(11) 0.0157(11) -0.0012(9) -0.0011(9) 0.0009(9) C8 0.0172(11) 0.0281(12) 0.0140(10) 0.0010(9) -0.0008(9) 0.0044(9) C13 0.0165(10) 0.0201(11) 0.0168(11) 0.0006(9) 0.0013(9) -0.0007(9) C9 0.0156(10) 0.0194(11) 0.0150(11) 0.0014(9) 0.0006(9) 0.0019(9) C14 0.0179(11) 0.0173(11) 0.0173(11) -0.0005(9) -0.0019(9) -0.0005(9) C10 0.0206(11) 0.0241(12) 0.0171(12) -0.0004(9) -0.0004(9) 0.0070(9) C21 0.0175(11) 0.0265(12) 0.0159(11) -0.0005(9) 0.0029(9) -0.0020(9) C22 0.0221(12) 0.0198(11) 0.0217(12) -0.0004(9) 0.0010(10) -0.0016(9) C28 0.0216(12) 0.0298(14) 0.0307(14) 0.0075(11) -0.0008(11) 0.0029(11) C11 0.0256(13) 0.0262(14) 0.0432(16) -0.0023(12) 0.0137(12) 0.0035(11) C12 0.0341(15) 0.0256(13) 0.0391(16) 0.0015(11) 0.0105(12) 0.0083(11) 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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C7 O6 C5 107.26(17) C25 O24 C23 61.40(14) C27 O26 C14 116.28(18) C16 O18 C19 109.69(18) O6 C5 C25 110.79(18) C4 C5 O6 110.38(19) C4 C5 C25 138.7(2) O18 C16 C15 108.6(2) O17 C16 O18 120.4(2) O17 C16 C15 131.0(2) O6 C7 C3 109.54(19) O6 C7 C8 116.11(19) C3 C7 C8 134.4(2) C7 C3 C4 107.03(19) C7 C3 C2 125.2(2) C4 C3 C2 127.7(2) C5 C4 C3 105.8(2) C5 C4 H4 127.1 C3 C4 H4 127.1 O24 C23 C25 58.25(14) O24 C23 C21 115.92(19) O24 C23 C22 112.63(19) C25 C23 C21 116.9(2) C25 C23 C22 121.1(2) C22 C23 C21 117.6(2) O24 C25 C5 119.06(19) O24 C25 C23 60.35(14) O24 C25 H25 115.3 C5 C25 C23 120.4(2) C5 C25 H25 115.3 C23 C25 H25 115.3 O18 C19 H19 108.3 O18 C19 C20 103.38(18) O18 C19 C21 110.01(19) C20 C19 H19 108.3 C20 C19 C21 118.1(2) C21 C19 H19 108.3 C19 C20 H20 124.7 C15 C20 C19 110.7(2) C15 C20 H20 124.7 O26 C27 C28 111.8(2) O29 C27 O26 123.2(2) O29 C27 C28 125.0(2) C16 C15 C14 126.0(2) C20 C15 C16 107.5(2) C20 C15 C14 126.4(2) O1 C2 C3 123.5(2) O1 C2 H2 118.2 C3 C2 H2 118.2 C7 C8 H8A 108.7 C7 C8 H8B 108.7 C7 C8 C9 114.09(18) H8A C8 H8B 107.6 C9 C8 H8A 108.7 C9 C8 H8B 108.7 H13A C13 H13B 107.3 C9 C13 H13A 108.1 C9 C13 H13B 108.1 C14 C13 H13A 108.1 C14 C13 H13B 108.1 C14 C13 C9 116.71(19) C8 C9 H9 107.8 C13 C9 C8 111.55(19) C13 C9 H9 107.8 C10 C9 C8 107.51(19) C10 C9 C13 114.28(19) C10 C9 H9 107.8 O26 C14 C15 111.29(18) O26 C14 C13 106.62(18) O26 C14 H14 107.8 C15 C14 C13 115.20(19) C15 C14 H14 107.8 C13 C14 H14 107.8 C11 C10 C9 120.4(2) C11 C10 C12 122.1(2) C12 C10 C9 117.4(2) C23 C21 C19 113.52(19) C23 C21 H21A 108.9 C23 C21 H21B 108.9 C19 C21 H21A 108.9 C19 C21 H21B 108.9 H21A C21 H21B 107.7 C23 C22 H22A 109.5 C23 C22 H22B 109.5 C23 C22 H22C 109.5 H22A C22 H22B 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C27 C28 H28A 109.5 C27 C28 H28B 109.5 C27 C28 H28C 109.5 H28A C28 H28B 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C10 C11 H11A 120(3) C10 C11 H11B 120(2) H11A C11 H11B 120(3) C10 C12 H12A 109.5 C10 C12 H12B 109.5 C10 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O6 C5 1.383(3) O6 C7 1.359(3) O24 C23 1.461(3) O24 C25 1.429(3) O26 C27 1.348(3) O26 C14 1.461(3) O18 C16 1.366(3) O18 C19 1.454(3) O1 C2 1.222(3) O17 C16 1.210(3) O29 C27 1.209(3) C5 C4 1.347(3) C5 C25 1.469(3) C16 C15 1.476(3) C7 C3 1.362(3) C7 C8 1.496(3) C3 C4 1.442(3) C3 C2 1.459(3) C4 H4 0.9500 C23 C25 1.476(3) C23 C21 1.518(3) C23 C22 1.501(3) C25 H25 1.0000 C19 H19 1.0000 C19 C20 1.496(3) C19 C21 1.534(3) C20 H20 0.9500 C20 C15 1.333(3) C27 C28 1.503(3) C15 C14 1.511(3) C2 H2 0.9500 C8 H8A 0.9900 C8 H8B 0.9900 C8 C9 1.548(3) C13 H13A 0.9900 C13 H13B 0.9900 C13 C9 1.543(3) C13 C14 1.535(3) C9 H9 1.0000 C9 C10 1.529(3) C14 H14 1.0000 C10 C11 1.388(4) C10 C12 1.429(4) C21 H21A 0.9900 C21 H21B 0.9900 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C11 H11A 0.99(5) C11 H11B 0.97(4) C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 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 O6 C5 C4 C3 0.3(3) O6 C5 C25 O24 -157.54(18) O6 C5 C25 C23 -86.8(2) O6 C7 C3 C4 0.0(3) O6 C7 C3 C2 177.3(2) O6 C7 C8 C9 11.5(3) O24 C23 C25 C5 -108.3(2) O24 C23 C21 C19 -137.9(2) O18 C16 C15 C20 -2.7(2) O18 C16 C15 C14 178.73(19) O18 C19 C20 C15 -0.4(2) O18 C19 C21 C23 71.4(2) O17 C16 C15 C20 175.3(2) O17 C16 C15 C14 -3.2(4) C5 O6 C7 C3 0.2(2) C5 O6 C7 C8 179.61(19) C16 O18 C19 C20 -1.4(2) C16 O18 C19 C21 -128.35(19) C16 C15 C14 O26 45.5(3) C16 C15 C14 C13 -76.0(3) C7 O6 C5 C4 -0.3(2) C7 O6 C5 C25 176.98(19) C7 C3 C4 C5 -0.2(3) C7 C3 C2 O1 -174.4(2) C7 C8 C9 C13 67.3(3) C7 C8 C9 C10 -166.71(19) C3 C7 C8 C9 -169.3(2) C4 C5 C25 O24 18.6(4) C4 C5 C25 C23 89.3(4) C4 C3 C2 O1 2.3(4) C23 O24 C25 C5 110.5(2) C25 O24 C23 C21 106.8(2) C25 O24 C23 C22 -113.5(2) C25 C5 C4 C3 -175.9(3) C25 C23 C21 C19 -72.1(3) C19 O18 C16 O17 -175.8(2) C19 O18 C16 C15 2.5(2) C19 C20 C15 C16 1.8(3) C19 C20 C15 C14 -179.6(2) C20 C19 C21 C23 -46.9(3) C20 C15 C14 O26 -132.8(2) C20 C15 C14 C13 105.7(3) C27 O26 C14 C15 76.8(2) C27 O26 C14 C13 -156.83(19) C2 C3 C4 C5 -177.4(2) C8 C7 C3 C4 -179.3(2) C8 C7 C3 C2 -2.0(4) C8 C9 C10 C11 -68.1(3) C8 C9 C10 C12 108.2(3) C13 C9 C10 C11 56.3(3) C13 C9 C10 C12 -127.4(3) C9 C13 C14 O26 -49.9(2) C9 C13 C14 C15 74.1(3) C14 O26 C27 O29 -5.0(3) C14 O26 C27 C28 174.97(19) C14 C13 C9 C8 -150.24(19) C14 C13 C9 C10 87.6(3) C21 C23 C25 O24 -105.2(2) C21 C23 C25 C5 146.5(2) C21 C19 C20 C15 121.3(2) C22 C23 C25 O24 98.9(2) C22 C23 C25 C5 -9.4(3) C22 C23 C21 C19 84.5(3)