#------------------------------------------------------------------------------ #$Date: 2020-04-14 02:18:30 +0300 (Tue, 14 Apr 2020) $ #$Revision: 250724 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557786.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_1557786 loop_ _publ_author_name 'Gao, Yu-Qi' 'Li, Ruoxin' 'Wang, Weiwei' 'Lee, Shoei-Sheng' 'Gao, Jin-Ming' _publ_section_title ; Microbial Transformations of two Beyerane-type Diterpenes by Cunninghamella echinulata. ; _journal_name_full 'Journal of agricultural and food chemistry' _journal_paper_doi 10.1021/acs.jafc.0c00592 _journal_year 2020 _chemical_formula_moiety 'C20 H32 O4, C H4 O' _chemical_formula_sum 'C21 H36 O5' _chemical_formula_weight 368.50 _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2018-10-08 _audit_creation_method ; Olex2 1.2 (compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.7541(8) _cell_length_b 13.6991(17) _cell_length_c 21.781(3) _cell_measurement_reflns_used 4643 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 25.04 _cell_measurement_theta_min 2.39 _cell_volume 2015.3(4) _computing_cell_refinement 'SAINT v7.56A (Bruker, 2009)' _computing_data_reduction 'SAINT v7.56A (Bruker, 2009)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0194 _diffrn_reflns_av_unetI/netI 0.0231 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 10615 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.727 _diffrn_reflns_theta_min 1.756 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_T_max 0.9767 _exptl_absorpt_correction_T_min 0.9702 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.215 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 808 _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.28 _refine_diff_density_max 0.339 _refine_diff_density_min -0.269 _refine_diff_density_rms 0.043 _refine_ls_abs_structure_details ; Flack x determined using 1295 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.4(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 243 _refine_ls_number_reflns 3824 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0471 _refine_ls_R_factor_gt 0.0418 _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^)+(0.0775P)^2^+0.1805P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1184 _refine_ls_wR_factor_ref 0.1238 _reflns_Friedel_coverage 0.723 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.989 _reflns_number_gt 3411 _reflns_number_total 3824 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jf0c00592_si_003.cif _cod_data_source_block xb4269_0m _cod_database_code 1557786 _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 0.977 _shelx_estimated_absorpt_t_min 0.970 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Ternary CH refined with riding coordinates: C9(H9), C5(H5), C12(H12), C15(H15) 2.b Secondary CH2 refined with riding coordinates: C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B), C16(H16A,H16B), C1(H1A,H1B), C14(H14A,H14B), C2(H2A,H2B), C3(H3A,H3B) 2.c Idealised Me refined as rotating group: C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C00Q(H00A,H00B, H00C) 2.d Idealised tetrahedral OH refined as rotating group: O23(H23), O24(H24), O003(H003), O22(H22) ; _shelx_res_file ; TITL xb4269_0m_a.res in P2(1)2(1)2(1) xb4269_0m.res created by SHELXL-2016/6 at 15:00:36 on 08-Oct-2018 REM Old TITL xb4269_0m in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.158, Rweak 0.034, Alpha 0.008, Orientation as input REM Flack x = 0.181 ( 0.414 ) from Parsons' quotients REM Formula found by SHELXT: C22 O4 CELL 0.71073 6.7541 13.6991 21.7812 90 90 90 ZERR 4 0.0008 0.0017 0.0027 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 84 144 20 L.S. 20 PLAN 2 SIZE 0.32 0.28 0.36 TEMP 23 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.077500 0.180500 FVAR 0.65933 O23 3 0.196681 0.514628 0.511079 11.00000 0.03206 0.08289 = 0.04347 -0.01775 0.00010 -0.00448 AFIX 147 H23 2 0.171328 0.573032 0.508579 11.00000 -1.50000 AFIX 0 O24 3 0.811595 0.488979 0.543460 11.00000 0.03105 0.07044 = 0.06645 -0.00980 0.00651 0.00185 AFIX 147 H24 2 0.932720 0.492760 0.542495 11.00000 -1.50000 AFIX 0 O003 3 0.745290 0.654410 0.954927 11.00000 0.07606 0.07391 = 0.05216 0.00770 -0.01652 0.00523 AFIX 147 H003 2 0.733307 0.607657 0.978140 11.00000 -1.50000 AFIX 0 O22 3 0.522336 0.679302 0.855484 11.00000 0.06772 0.09353 = 0.04681 0.01714 -0.01833 -0.01368 AFIX 147 H22 2 0.593588 0.664762 0.884561 11.00000 -1.50000 AFIX 0 O21 3 0.337793 0.563862 0.894847 11.00000 0.09590 0.09901 = 0.04658 0.03187 -0.01742 -0.02271 C9 1 0.340311 0.575660 0.639979 11.00000 0.02991 0.03805 = 0.03184 -0.00048 -0.00308 -0.00052 AFIX 13 H9 2 0.208404 0.597297 0.627089 11.00000 -1.20000 AFIX 0 C5 1 0.280210 0.657514 0.740966 11.00000 0.04336 0.03951 = 0.03027 0.00100 -0.00281 0.00830 AFIX 13 H5 2 0.166403 0.682764 0.718015 11.00000 -1.20000 AFIX 0 C11 1 0.382020 0.483253 0.602579 11.00000 0.03849 0.03800 = 0.03993 -0.00346 0.00309 -0.00586 AFIX 23 H11A 2 0.505895 0.454922 0.616371 11.00000 -1.20000 H11B 2 0.277879 0.436080 0.610335 11.00000 -1.20000 AFIX 0 C10 1 0.323213 0.556737 0.710828 11.00000 0.03466 0.03630 = 0.03209 0.00102 -0.00221 -0.00253 C12 1 0.394611 0.502197 0.533454 11.00000 0.03009 0.04796 = 0.03624 -0.01221 0.00397 -0.00359 AFIX 13 H12 2 0.452402 0.444594 0.513688 11.00000 -1.20000 AFIX 0 C8 1 0.484025 0.657893 0.619152 11.00000 0.04357 0.03530 = 0.03153 0.00062 -0.00338 -0.00343 C17 1 0.361161 0.625930 0.856912 11.00000 0.06231 0.05664 = 0.02870 0.00113 -0.00315 0.00298 C6 1 0.446543 0.730022 0.726879 11.00000 0.07055 0.03441 = 0.03770 -0.00356 -0.00235 -0.00610 AFIX 23 H6A 2 0.422876 0.790677 0.748653 11.00000 -1.20000 H6B 2 0.572077 0.703580 0.740715 11.00000 -1.20000 AFIX 0 C15 1 0.728632 0.585137 0.547506 11.00000 0.03403 0.05476 = 0.04536 -0.00274 0.00577 -0.01162 AFIX 13 H15 2 0.817304 0.630421 0.526125 11.00000 -1.20000 AFIX 0 C13 1 0.522413 0.591628 0.517406 11.00000 0.03831 0.04873 = 0.03274 -0.00339 0.00363 -0.00569 C19 1 0.507548 0.508770 0.738223 11.00000 0.04845 0.04272 = 0.04054 0.00599 -0.00347 0.00747 AFIX 137 H19A 2 0.539990 0.451312 0.715083 11.00000 -1.50000 H19B 2 0.482037 0.491092 0.780132 11.00000 -1.50000 H19C 2 0.616354 0.553791 0.736653 11.00000 -1.50000 AFIX 0 C7 1 0.455350 0.749479 0.658346 11.00000 0.07723 0.03186 = 0.03902 0.00062 0.00004 -0.00533 AFIX 23 H7A 2 0.563495 0.794228 0.650187 11.00000 -1.20000 H7B 2 0.333562 0.781365 0.645902 11.00000 -1.20000 AFIX 0 C16 1 0.700464 0.622182 0.614359 11.00000 0.03684 0.05503 = 0.04280 -0.00152 -0.00316 -0.01096 AFIX 23 H16A 2 0.724660 0.569854 0.643408 11.00000 -1.20000 H16B 2 0.791469 0.675198 0.623024 11.00000 -1.20000 AFIX 0 C1 1 0.145748 0.488068 0.720813 11.00000 0.04852 0.05948 = 0.04168 -0.00025 0.00295 -0.01801 AFIX 23 H1A 2 0.036603 0.510073 0.695392 11.00000 -1.20000 H1B 2 0.182034 0.423059 0.707215 11.00000 -1.20000 AFIX 0 C4 1 0.206316 0.653629 0.808851 11.00000 0.05075 0.05308 = 0.03297 -0.00160 0.00211 0.00948 C14 1 0.438293 0.679218 0.551263 11.00000 0.05088 0.04387 = 0.03371 0.00436 -0.00144 -0.00010 AFIX 23 H14A 2 0.296772 0.684802 0.544546 11.00000 -1.20000 H14B 2 0.501933 0.739091 0.538003 11.00000 -1.20000 AFIX 0 C2 1 0.075528 0.482353 0.787232 11.00000 0.05798 0.07373 = 0.04520 0.00309 0.00817 -0.02397 AFIX 23 H2A 2 -0.042687 0.442300 0.789450 11.00000 -1.20000 H2B 2 0.177107 0.451686 0.812113 11.00000 -1.20000 AFIX 0 C3 1 0.030700 0.583122 0.812528 11.00000 0.04755 0.08999 = 0.04078 0.00197 0.00681 0.00042 AFIX 23 H3A 2 -0.009636 0.576883 0.855089 11.00000 -1.20000 H3B 2 -0.079653 0.610680 0.789903 11.00000 -1.20000 AFIX 0 C20 1 0.535222 0.604916 0.447782 11.00000 0.06003 0.07254 = 0.03448 -0.00370 0.00643 -0.01240 AFIX 137 H20A 2 0.607076 0.551315 0.430185 11.00000 -1.50000 H20B 2 0.602493 0.664929 0.438682 11.00000 -1.50000 H20C 2 0.404135 0.606844 0.430788 11.00000 -1.50000 AFIX 0 C18 1 0.131798 0.755986 0.828068 11.00000 0.09379 0.06893 = 0.04853 -0.00728 0.01018 0.02956 AFIX 137 H18A 2 0.242250 0.799802 0.831250 11.00000 -1.50000 H18B 2 0.066223 0.751647 0.867076 11.00000 -1.50000 H18C 2 0.040693 0.780009 0.797799 11.00000 -1.50000 AFIX 0 C00Q 1 0.795452 0.735206 0.987961 11.00000 0.33259 0.09311 = 0.11098 -0.01177 -0.05283 -0.00343 AFIX 137 H00A 2 0.778910 0.792322 0.962945 11.00000 -1.50000 H00B 2 0.931092 0.730269 1.000762 11.00000 -1.50000 H00C 2 0.711687 0.739937 1.023444 11.00000 -1.50000 AFIX 0 HKLF 4 REM xb4269_0m_a.res in P2(1)2(1)2(1) REM R1 = 0.0418 for 3411 Fo > 4sig(Fo) and 0.0471 for all 3824 data REM 243 parameters refined using 0 restraints END WGHT 0.0775 0.1805 REM Highest difference peak 0.339, deepest hole -0.269, 1-sigma level 0.043 Q1 1 0.1964 0.4980 0.4677 11.00000 0.05 0.34 Q2 1 0.3991 0.4972 0.5683 11.00000 0.05 0.19 ; _shelx_res_checksum 14922 _shelx_hkl_file ; -1 0 0 0.10 0.10 -2 0 0 15.10 0.90 -3 0 0 0.40 0.40 -4 0 0 425.16 10.00 -5 0 0 -0.30 0.50 -6 0 0 157.98 5.70 -7 0 0 -0.40 0.90 -8 0 0 7.70 1.90 -1 -1 0 3419.06 63.19 -1 1 0 3435.86 62.89 1 -1 0 3373.56 60.59 2 -1 0 122.79 2.90 -2 1 0 128.09 3.40 -2 -1 0 128.19 3.30 -3 1 0 763.82 15.80 -3 -1 0 771.22 15.70 4 -1 0 9.20 0.90 -4 1 0 7.40 1.10 -4 -1 0 6.30 0.90 -5 -1 0 293.07 8.00 -5 1 0 295.17 8.20 5 -1 0 303.27 7.20 -6 1 0 8.30 1.50 -6 -1 0 5.10 1.20 -7 1 0 0.60 1.00 -7 -1 0 -0.30 0.90 -8 -1 0 3.70 1.50 -8 1 0 2.00 1.40 0 2 0 4125.89 78.09 0 2 0 4182.58 77.19 1 2 0 5973.20 110.89 -1 2 0 6013.80 110.79 1 -2 0 6048.69 106.69 -2 2 0 563.34 11.70 2 2 0 575.24 11.40 2 -2 0 573.74 10.70 3 -2 0 103.29 2.80 -3 -2 0 103.59 3.20 -3 2 0 100.59 3.40 -4 2 0 216.98 6.20 -4 -2 0 222.98 5.90 4 -2 0 212.48 5.20 5 -2 0 185.88 5.00 -5 -2 0 188.38 5.70 -5 2 0 179.18 6.00 -6 2 0 79.49 4.00 -6 -2 0 75.89 3.70 -7 -2 0 1.00 1.10 -7 2 0 -0.10 0.90 8 2 0 2.00 1.30 -8 2 0 1.30 1.30 0 3 0 0.50 0.20 0 3 0 0.90 0.20 1 3 0 1464.05 27.80 1 -3 0 1508.45 26.70 -1 3 0 1502.05 28.10 2 -3 0 45.90 1.40 2 3 0 43.30 1.60 -2 3 0 46.60 1.90 -3 3 0 110.59 3.70 3 3 0 114.79 3.30 3 -3 0 111.49 2.90 -4 3 0 264.67 7.40 4 -3 0 282.77 6.20 4 3 0 283.97 6.90 5 3 0 21.10 1.70 -5 3 0 22.30 2.00 -6 3 0 252.77 8.10 6 3 0 259.07 7.40 7 3 0 13.10 1.80 -7 3 0 17.00 2.30 -8 3 0 2.50 1.60 0 4 0 1379.66 25.80 0 4 0 1359.26 26.10 1 4 0 144.89 3.30 1 4 0 142.59 3.70 -1 4 0 139.39 3.60 2 -4 0 395.96 7.70 -2 4 0 393.96 8.80 2 4 0 385.96 8.10 3 -4 0 1397.86 25.70 -3 4 0 1400.06 28.00 3 4 0 1437.76 27.20 4 -4 0 518.95 10.50 -4 4 0 513.45 12.20 4 4 0 527.55 11.40 5 4 0 6.80 1.10 -5 4 0 6.30 1.40 -6 4 0 1.50 1.10 6 4 0 -0.20 0.70 -7 4 0 1.40 1.20 0 5 0 2.10 0.40 -1 5 0 242.38 5.30 1 5 0 238.68 5.20 1 5 0 230.98 5.70 -1 5 0 239.38 5.60 2 -5 0 109.49 2.80 2 5 0 109.29 3.50 2 5 0 108.39 2.90 -2 5 0 110.79 3.50 3 -5 0 130.49 3.30 3 5 0 125.69 3.60 -3 5 0 134.59 4.40 4 5 0 39.60 1.90 -4 5 0 39.50 2.50 4 -5 0 37.60 1.60 -5 5 0 111.19 4.70 5 5 0 116.59 4.00 6 5 0 0.60 0.80 -6 5 0 0.50 0.90 -7 5 0 18.40 2.50 0 6 0 550.94 11.30 0 6 0 553.84 11.50 1 6 0 65.79 2.40 1 6 0 68.29 2.10 -1 6 0 67.39 2.20 -1 6 0 62.59 2.30 -2 6 0 74.09 2.80 2 6 0 73.89 2.30 2 6 0 73.29 2.80 -3 6 0 6.70 0.70 3 6 0 12.30 1.00 -3 6 0 10.30 1.20 3 6 0 10.00 1.20 3 -6 0 11.40 0.90 4 6 0 5.20 0.80 -4 6 0 4.20 1.10 -5 6 0 0.50 0.80 5 6 0 1.60 0.70 -6 6 0 6.70 1.60 -7 6 0 1.50 1.30 0 7 0 0.40 0.30 0 7 0 0.20 0.30 1 7 0 17.50 1.10 -1 7 0 17.50 1.20 -1 7 0 17.80 1.10 1 7 0 18.10 1.30 2 7 0 6.50 0.90 2 7 0 7.60 0.70 -2 7 0 7.80 1.00 -3 7 0 42.90 2.40 3 7 0 45.40 1.90 -3 7 0 31.50 1.60 3 7 0 44.10 2.40 4 7 0 -0.50 0.60 4 7 0 0.80 0.60 -4 7 0 0.30 0.70 -5 7 0 10.60 1.70 5 7 0 14.20 1.80 6 7 0 10.00 1.70 -6 7 0 11.10 2.00 7 7 0 55.49 3.70 -7 7 0 50.29 3.80 0 8 0 487.05 10.50 0 8 0 488.35 10.70 -1 8 0 5.40 0.80 -1 8 0 4.10 0.70 1 8 0 3.60 0.60 1 8 0 3.00 0.70 2 8 0 0.80 0.40 -2 8 0 0.40 0.40 -2 8 0 0.30 0.50 2 8 0 0.20 0.40 3 8 0 15.60 1.20 -3 8 0 14.40 1.60 3 8 0 14.80 1.60 4 8 0 23.10 2.00 4 8 0 18.90 1.40 -4 8 0 24.60 2.20 5 8 0 2.40 1.10 -5 8 0 1.20 0.90 -6 8 0 0.00 0.90 6 8 0 0.40 0.90 7 8 0 2.60 1.40 -7 8 0 3.00 1.40 0 9 0 0.00 0.40 0 9 0 0.20 0.40 1 9 0 115.59 3.50 -1 9 0 110.29 3.60 -1 9 0 112.99 3.80 1 9 0 112.29 3.90 2 9 0 11.90 1.40 -2 9 0 13.20 1.40 2 9 0 14.20 1.10 -2 9 0 12.30 1.10 3 9 0 82.19 2.90 3 9 0 82.79 3.70 -3 9 0 88.79 3.90 -4 9 0 130.19 5.20 4 9 0 127.39 5.10 -5 9 0 0.90 1.00 5 9 0 0.10 0.80 -6 9 0 5.00 1.60 6 9 0 4.80 1.40 0 10 0 2.00 0.70 0 10 0 1.30 0.60 -1 10 0 5.70 0.90 -1 10 0 4.90 0.90 1 10 0 6.20 0.90 1 10 0 5.60 1.00 2 10 0 68.39 3.20 -2 10 0 76.99 3.40 -2 10 0 73.89 2.80 3 10 0 1.80 0.90 -3 10 0 3.80 1.20 -4 10 0 2.40 1.10 4 10 0 2.20 1.00 5 10 0 0.80 0.80 -5 10 0 0.10 1.00 6 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1512.55 28.00 0 1 -4 1509.95 28.40 1 1 -4 473.85 9.50 -1 -1 -4 477.85 9.90 -1 1 4 480.65 9.40 -1 -1 4 469.75 9.10 1 1 4 480.65 9.60 -1 1 -4 479.25 9.70 1 -1 -4 481.15 9.30 1 -1 -4 487.05 9.30 -1 1 -4 465.25 9.80 2 1 -4 75.39 2.20 -2 1 4 73.29 2.30 -2 1 -4 77.59 2.60 -2 1 -4 74.69 2.50 2 -1 -4 69.99 2.30 2 -1 -4 73.39 1.80 2 1 4 73.89 2.40 -3 1 4 126.69 3.70 3 1 -4 127.29 3.50 -3 -1 -4 125.79 3.90 3 -1 -4 125.69 3.60 -3 1 -4 124.29 3.90 -3 -1 4 124.09 3.50 -3 1 -4 130.29 4.10 -4 -1 -4 7.70 1.10 -4 1 4 7.80 1.00 -4 -1 4 9.20 1.00 -4 1 -4 9.70 1.20 4 -1 -4 9.30 1.00 -5 1 4 15.00 1.50 -5 -1 -4 13.00 1.60 5 -1 -4 12.60 1.30 -5 -1 4 12.30 1.40 -5 1 -4 10.50 1.50 -6 1 4 26.40 2.20 -6 -1 -4 30.10 2.50 6 -1 -4 27.30 2.20 -6 1 -4 21.30 2.20 -6 -1 4 29.90 2.30 7 1 -4 1.10 1.00 -7 -1 -4 0.00 1.00 -7 1 4 0.60 1.00 -7 1 -4 -0.20 0.90 7 1 4 -0.40 0.90 -8 1 -4 11.40 2.20 8 1 4 15.40 2.20 0 2 -4 1880.91 35.50 0 2 4 1858.41 34.90 0 2 -4 1890.21 34.90 0 -2 -4 1869.11 33.50 -1 2 4 1341.97 25.60 1 2 -4 1366.36 26.00 -1 2 -4 1379.86 25.80 1 2 4 1380.76 25.70 1 -2 -4 1350.86 24.70 -1 2 -4 1316.47 26.10 2 2 -4 508.45 10.50 -2 2 4 502.45 10.50 -2 -2 4 530.75 10.00 2 -2 -4 501.85 10.20 -2 2 -4 518.15 10.80 2 -2 -4 509.35 9.80 2 2 4 474.95 10.60 -2 2 -4 510.65 10.80 3 -2 4 555.14 10.20 3 2 -4 539.05 11.70 -3 2 4 543.25 11.80 -3 2 -4 551.14 12.10 -3 2 -4 560.24 12.30 3 2 4 559.64 11.90 3 -2 -4 551.54 11.30 4 2 -4 265.87 6.70 -4 2 4 257.97 7.00 4 -2 -4 262.27 6.50 -4 2 -4 257.17 7.00 -4 -2 4 262.97 6.50 -4 2 -4 260.37 7.30 4 2 4 268.17 7.00 -5 2 4 81.79 3.60 5 -2 -4 82.39 3.30 -5 -2 4 77.99 3.20 5 2 4 80.69 3.50 -5 2 -4 85.99 3.90 -6 2 4 72.09 3.70 6 2 -4 76.99 3.40 -6 -2 4 76.19 3.50 -6 2 -4 66.39 3.70 6 2 4 72.69 3.60 6 -2 -4 67.19 3.20 -7 2 4 25.20 2.50 7 2 4 24.90 2.40 -7 2 -4 29.20 2.80 -8 2 4 2.90 1.50 8 2 4 -0.10 1.10 -8 2 -4 0.70 1.20 0 3 -4 159.58 3.90 0 3 4 161.28 3.80 0 -3 -4 161.88 3.70 0 3 -4 151.88 3.40 1 3 -4 54.19 1.90 -1 3 4 57.69 1.90 -1 3 -4 57.39 1.90 1 -3 -4 56.59 1.80 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5 649.24 12.30 -1 4 5 639.14 13.00 1 4 -5 648.54 13.30 1 -4 -5 645.84 12.50 1 4 5 623.54 12.90 -1 4 -5 622.24 13.20 -1 4 -5 648.34 13.00 -2 4 5 251.47 6.10 2 4 -5 251.47 6.20 2 4 -5 251.87 5.00 -2 4 -5 253.07 6.30 -2 4 -5 254.57 6.30 2 -4 -5 251.87 5.90 -3 4 5 168.78 4.90 3 4 -5 165.88 4.70 3 4 -5 166.08 3.90 -3 4 -5 168.48 4.90 3 4 5 164.48 4.70 3 -4 -5 163.08 4.50 -3 4 -5 157.18 5.00 -4 4 5 388.46 9.80 4 4 -5 399.66 8.60 4 4 -5 386.36 9.40 -4 4 -5 398.96 9.70 -4 4 -5 395.76 10.10 4 4 5 389.26 9.50 4 -4 -5 394.46 9.00 5 4 -5 79.89 3.50 -5 4 5 84.79 3.90 -5 4 -5 88.89 4.20 5 -4 -5 86.69 3.40 5 4 5 88.49 3.70 -5 4 -5 90.99 3.90 -6 4 5 6.30 1.50 6 4 -5 7.10 1.30 -6 4 -5 8.40 1.70 6 4 5 6.10 1.30 -7 4 5 36.70 3.10 7 4 -5 34.00 2.60 -7 4 -5 35.10 3.00 7 4 5 31.40 2.70 0 5 5 1485.95 29.10 0 5 -5 1528.95 29.60 0 5 -5 1550.64 28.70 -1 5 5 209.68 4.40 1 5 -5 207.58 5.30 1 5 -5 203.18 4.20 -1 5 5 207.08 5.20 -1 5 -5 209.48 5.30 -1 5 -5 208.78 5.10 1 5 5 195.28 5.00 1 -5 -5 209.18 5.00 2 5 -5 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7 79.69 3.00 -2 6 -7 82.59 3.20 -2 6 -7 75.79 3.00 3 6 -7 11.00 1.20 -3 6 7 13.10 1.40 -3 6 -7 10.20 1.20 -3 6 -7 12.90 1.40 3 -6 -7 12.10 1.20 3 6 7 13.10 1.30 4 6 -7 35.70 2.30 -4 6 7 41.10 2.50 -4 6 -7 35.50 2.50 4 6 7 37.60 2.30 -4 6 -7 37.10 2.30 4 -6 -7 33.20 2.10 -5 6 7 190.38 6.60 5 6 -7 200.88 6.30 -5 6 -7 199.38 6.50 5 -6 -7 189.18 5.70 -5 6 -7 183.18 6.70 5 6 7 189.88 6.20 6 6 -7 5.40 1.30 -6 6 7 5.60 1.60 6 6 7 2.80 1.10 -6 6 -7 2.60 1.20 7 6 -7 3.00 1.30 -7 6 7 1.60 1.40 -7 6 -7 2.80 1.30 7 6 7 0.70 1.10 0 7 7 25.10 1.60 0 7 -7 23.50 1.20 0 7 -7 22.10 1.60 1 7 -7 10.00 1.10 -1 7 7 8.50 0.70 -1 7 7 7.30 0.90 -1 7 -7 6.00 0.90 1 7 7 9.70 1.00 -1 7 -7 4.50 0.70 2 7 -7 217.28 6.20 -2 7 7 216.88 6.10 -2 7 -7 225.98 6.10 2 -7 -7 224.08 5.80 -2 7 -7 212.88 6.10 2 7 7 213.68 5.80 3 7 -7 18.00 1.60 -3 7 7 13.60 1.50 3 7 7 15.70 1.50 -3 7 -7 11.60 1.30 3 -7 -7 15.10 1.40 -3 7 -7 13.10 1.50 -4 7 7 10.40 1.50 4 7 -7 9.70 1.40 4 -7 -7 10.30 1.30 -4 7 -7 10.90 1.40 4 7 7 9.40 1.30 -4 7 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20.50 1.70 -4 3 14 24.00 1.80 4 3 14 24.30 2.10 -4 3 -14 21.00 2.20 4 -3 -14 22.80 2.10 5 -3 14 16.50 2.00 5 3 -14 15.20 2.10 -5 3 -14 13.00 2.10 5 3 14 17.70 2.00 5 -3 -14 14.20 1.90 6 3 -14 6.40 1.70 6 -3 14 7.50 1.60 6 3 14 2.40 1.30 6 -3 -14 6.80 1.70 -6 3 -14 7.80 1.90 0 4 -14 8.40 1.20 0 4 14 7.00 1.00 0 -4 -14 9.00 1.10 0 -4 -14 11.70 1.20 0 4 -14 9.70 1.10 -1 4 14 83.69 3.20 -1 -4 -14 84.49 3.10 1 4 -14 80.19 3.30 1 4 -14 86.39 3.40 1 -4 14 85.59 2.90 -1 4 -14 84.99 3.60 1 -4 -14 83.49 3.40 1 4 14 87.39 3.30 2 -4 14 35.10 2.00 2 4 -14 33.60 2.10 2 4 -14 33.50 2.20 -2 4 14 33.20 2.00 2 4 14 35.00 2.10 -2 4 -14 34.60 2.40 2 -4 -14 32.90 2.10 3 4 -14 74.79 3.30 -3 4 14 76.99 3.20 3 -4 14 78.39 3.40 3 4 -14 77.59 3.70 3 4 14 73.79 3.40 3 -4 -14 77.19 3.60 -3 4 -14 77.69 3.90 4 4 -14 101.99 4.60 -4 4 14 110.99 4.20 4 4 -14 107.29 4.10 4 -4 14 104.79 4.40 -4 4 -14 107.69 4.90 -4 4 -14 102.99 4.50 4 -4 -14 103.09 4.40 4 4 14 103.89 4.40 -5 4 14 3.10 1.10 5 4 -14 0.90 1.00 -5 4 -14 1.30 1.00 -5 4 -14 2.40 1.20 5 4 14 1.00 0.90 5 -4 -14 1.40 1.10 6 -4 14 3.90 1.40 6 4 -14 3.70 1.40 -6 4 -14 2.40 1.30 6 -4 -14 2.70 1.40 -6 4 -14 2.90 1.40 6 4 14 3.40 1.30 0 -5 -14 23.20 1.70 0 5 -14 23.40 1.90 0 5 14 25.70 1.70 0 5 -14 26.80 1.70 1 5 -14 158.08 5.20 -1 5 14 159.28 4.90 -1 5 -14 150.28 5.30 1 -5 -14 168.58 5.10 1 5 14 162.48 5.10 -2 5 14 202.48 5.90 2 5 -14 203.18 6.20 2 -5 14 211.18 5.90 2 5 14 206.78 6.10 2 -5 -14 205.38 6.10 -2 5 -14 199.68 6.60 3 5 -14 33.40 2.20 -3 5 14 33.20 2.20 -3 5 -14 32.10 2.50 3 5 14 37.20 2.40 -3 5 -14 32.70 2.20 3 -5 -14 33.90 2.30 4 5 -14 17.10 1.70 -4 5 14 14.60 1.70 -4 5 -14 12.40 1.70 4 5 14 16.70 1.90 4 -5 -14 19.80 2.00 -4 5 -14 20.70 2.20 -5 5 14 4.50 1.30 5 -5 -14 2.70 1.30 -5 5 -14 3.50 1.30 5 5 14 1.80 1.00 -5 5 -14 2.70 1.30 6 5 -14 0.80 1.10 -6 5 -14 0.90 1.00 6 5 14 0.90 1.20 6 -5 -14 2.20 1.30 -6 5 -14 1.40 1.20 0 6 -14 65.49 3.30 0 6 14 68.89 3.00 0 -6 -14 61.59 2.90 -1 6 14 59.19 2.80 1 6 -14 56.39 3.00 1 6 14 63.79 3.00 -1 6 -14 51.29 2.90 1 -6 -14 58.89 2.90 -2 6 14 37.50 2.30 2 6 -14 35.70 2.50 -2 6 -14 34.30 2.60 2 -6 -14 38.30 2.40 -2 6 -14 42.90 2.30 2 6 14 37.40 2.40 -3 6 14 11.20 1.40 3 6 -14 11.60 1.50 3 6 14 10.80 1.50 -3 6 -14 13.70 1.80 3 -6 -14 10.40 1.50 -3 6 -14 10.70 1.40 4 6 -14 9.80 1.50 -4 6 14 9.40 1.50 -4 6 -14 10.10 1.60 4 -6 -14 10.70 1.70 4 6 14 7.70 1.40 -4 6 -14 12.00 1.90 5 6 -14 58.99 3.20 -5 6 14 57.29 3.50 -5 6 -14 62.79 3.70 5 6 14 56.09 3.40 -5 6 -14 58.89 3.80 5 -6 -14 62.79 3.60 -6 6 14 1.40 1.20 -6 6 -14 0.60 1.00 6 -6 -14 1.60 1.20 -6 6 -14 0.60 1.10 6 6 14 1.80 1.20 0 7 -14 70.19 3.50 0 7 14 67.29 3.10 -1 7 14 159.08 5.20 1 7 -14 148.09 5.30 1 -7 -14 154.08 5.10 -1 7 -14 155.28 5.60 1 7 14 148.39 5.10 2 7 -14 200.18 6.50 -2 7 14 213.18 6.40 2 -7 -14 196.28 6.20 2 7 14 213.08 6.40 -2 7 -14 197.58 6.80 -3 7 14 24.10 2.00 3 7 -14 28.60 2.20 3 -7 -14 26.00 2.20 -3 7 -14 28.20 2.40 3 7 14 27.50 2.20 -3 7 -14 31.30 2.30 -4 7 14 0.50 0.70 4 7 -14 1.10 0.90 4 7 14 1.00 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4.50 2 4 -15 123.49 4.40 -2 4 15 119.99 4.10 2 -4 15 118.79 4.10 2 -4 -15 118.99 4.40 -2 4 -15 116.69 4.70 2 4 15 121.19 4.40 3 -4 15 10.40 1.40 3 4 -15 9.70 1.30 3 4 -15 8.00 1.40 -3 4 15 7.80 1.20 3 -4 -15 9.80 1.50 3 4 15 9.90 1.40 -3 4 -15 7.50 1.40 4 4 -15 5.60 1.40 4 -4 15 2.40 1.00 -4 4 15 3.10 1.00 4 4 -15 4.40 1.10 4 -4 -15 4.60 1.30 4 4 15 3.80 1.10 -4 4 -15 4.60 1.40 5 -4 15 9.90 1.70 5 4 -15 7.20 1.60 -5 4 -15 12.70 2.00 5 4 15 9.10 1.60 5 -4 -15 7.40 1.60 6 4 -15 5.00 1.70 6 -4 15 7.40 1.70 6 4 15 5.60 1.50 6 -4 -15 4.50 1.40 -6 4 -15 3.50 1.50 0 -5 -15 119.09 4.20 0 5 -15 122.99 4.10 0 5 -15 123.49 4.60 0 5 15 119.99 4.20 -1 5 15 136.39 4.50 1 5 -15 135.99 4.60 1 5 -15 133.89 4.80 1 5 15 131.49 4.60 1 -5 -15 135.79 4.70 -1 5 -15 132.49 5.00 2 5 -15 350.56 9.10 -2 5 15 338.57 8.80 2 -5 15 354.46 8.70 2 5 -15 348.07 9.10 2 5 15 353.96 9.10 2 -5 -15 346.27 9.00 -2 5 -15 351.76 9.80 3 -5 15 6.10 1.10 3 5 -15 5.10 1.20 -3 5 15 6.10 1.10 3 5 15 8.60 1.40 -3 5 -15 5.70 1.30 3 -5 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1.10 2 4 -21 1.00 1.00 2 4 21 1.40 1.00 2 -4 -21 1.20 1.00 -2 4 -21 2.40 1.20 3 4 -21 1.30 1.20 3 4 21 0.30 0.90 3 -4 -21 0.40 0.90 -3 4 -21 0.10 1.00 4 -4 21 1.30 1.00 4 4 -21 2.40 1.30 -4 4 -21 1.90 1.50 4 4 21 0.40 0.90 4 -4 -21 1.20 1.20 0 5 21 31.70 2.30 0 5 -21 27.70 2.50 0 -5 -21 26.50 2.30 -1 5 21 0.40 0.70 1 5 -21 -0.80 0.80 -1 5 -21 1.20 1.00 1 -5 -21 1.10 0.90 1 5 21 0.00 0.80 2 5 -21 12.80 1.90 2 5 -21 10.10 1.70 -2 5 21 8.80 1.40 -2 5 -21 6.90 1.70 2 -5 -21 8.80 1.60 2 5 21 10.50 1.60 3 5 -21 7.70 1.70 3 5 21 7.00 1.50 3 -5 -21 4.90 1.50 -3 5 -21 7.70 1.90 4 5 -21 -1.50 1.10 -4 5 -21 2.40 1.40 4 -5 -21 2.30 1.40 4 5 21 1.20 1.20 0 6 21 2.00 1.00 0 6 -21 1.30 1.10 0 -6 -21 0.30 0.80 1 6 -21 2.90 1.20 -1 6 21 3.90 1.10 1 -6 -21 4.70 1.40 1 6 21 2.00 1.00 -1 6 -21 2.80 1.30 2 6 -21 25.00 2.50 2 6 -21 25.40 2.50 -2 6 21 25.80 2.20 -2 6 -21 27.00 2.70 2 6 21 23.20 2.20 2 -6 -21 24.70 2.50 3 6 -21 5.50 1.50 3 6 -21 3.80 1.40 3 -6 -21 5.60 1.50 -3 6 -21 7.40 1.90 3 6 21 2.50 1.10 4 6 -21 18.50 2.50 -4 6 -21 16.50 2.50 4 6 21 19.70 2.30 4 -6 -21 16.90 2.40 0 7 21 2.90 1.10 0 7 -21 2.40 1.20 1 7 -21 16.40 2.20 -1 7 21 20.30 2.00 -1 7 -21 16.40 2.30 1 -7 -21 21.10 2.20 1 7 21 24.60 2.30 2 7 -21 0.00 1.00 2 7 -21 0.70 1.10 -2 7 21 4.60 1.20 2 7 21 1.70 0.90 2 -7 -21 1.80 1.20 -2 7 -21 3.90 1.60 3 7 -21 0.70 1.20 -3 7 21 1.60 1.10 3 7 -21 1.60 1.20 -3 7 -21 2.90 1.30 3 -7 -21 5.40 1.60 3 7 21 3.10 1.30 0 8 -21 11.80 2.00 1 8 -21 7.90 1.70 -1 8 21 8.10 1.50 1 8 21 8.60 1.60 -1 8 -21 8.50 1.90 1 -8 -21 9.20 1.70 -2 8 21 4.30 1.30 2 8 -21 4.20 1.50 -2 8 -21 4.70 1.70 2 -8 -21 3.30 1.30 2 8 21 3.50 1.30 3 8 -21 15.80 2.20 3 8 -21 15.70 2.30 -3 8 21 12.00 1.90 -3 8 -21 16.90 2.50 3 -8 -21 13.40 2.00 3 8 21 12.50 2.00 0 9 21 25.70 2.50 0 9 -21 20.80 2.50 1 9 -21 5.30 1.60 -1 9 21 4.10 1.30 1 9 21 5.20 1.40 -1 9 -21 4.30 1.60 -2 9 21 17.10 2.20 2 9 -21 16.30 2.30 -2 9 -21 17.30 2.50 2 9 21 17.90 2.30 2 -9 -21 20.80 2.40 0 10 -21 0.70 1.10 0 10 21 0.90 0.90 -1 10 21 4.40 1.40 1 10 -21 5.30 1.70 1 10 21 7.40 1.60 -1 10 -21 5.50 1.80 0 0 -22 44.00 3.00 0 0 -22 49.80 2.90 1 0 -22 1.10 1.00 -1 0 -22 0.90 1.00 2 0 22 8.00 1.30 -2 0 -22 8.10 1.70 2 0 -22 7.60 1.50 3 0 -22 -0.30 1.00 3 0 22 -0.90 0.70 -3 0 -22 0.90 1.20 -4 0 -22 0.00 1.30 4 0 -22 0.20 1.10 4 0 22 -0.70 0.90 0 -1 -22 8.30 1.40 0 1 -22 6.80 1.50 1 1 -22 8.30 1.50 -1 -1 -22 6.40 1.50 1 -1 -22 8.00 1.40 -1 1 -22 5.60 1.40 1 1 22 5.90 1.10 -2 -1 -22 0.40 1.10 2 1 -22 1.00 1.10 2 -1 -22 1.20 1.00 2 1 22 0.30 0.70 -2 1 -22 2.40 1.30 -3 -1 -22 4.30 1.60 3 1 -22 7.40 1.70 3 -1 22 2.30 1.00 3 -1 -22 6.20 1.50 3 1 22 8.60 1.60 -3 1 -22 6.30 1.80 -4 -1 -22 7.70 2.10 4 1 -22 9.00 1.90 4 -1 22 9.20 1.70 4 1 22 8.80 1.70 4 -1 -22 8.20 1.90 -4 1 -22 5.50 1.80 0 -2 -22 0.00 0.70 0 2 -22 1.60 1.10 1 2 -22 6.90 1.40 1 2 -22 6.70 1.50 -1 -2 -22 6.70 1.50 1 -2 -22 5.50 1.40 1 2 22 8.00 1.30 -1 2 -22 3.60 1.30 2 2 -22 4.60 1.40 -2 -2 -22 4.40 1.50 2 -2 -22 2.80 1.20 -2 2 -22 1.30 1.10 2 2 22 2.50 1.00 -3 -2 -22 9.40 2.00 3 2 -22 10.60 1.80 3 -2 -22 11.30 1.90 -3 2 -22 9.90 2.10 3 2 22 6.60 1.40 4 -2 22 4.40 1.40 4 2 -22 1.70 1.10 4 -2 -22 1.90 1.40 -4 2 -22 1.50 1.50 4 2 22 4.10 1.40 0 3 22 48.80 2.80 0 3 -22 50.39 3.30 0 -3 -22 51.19 3.00 -1 -3 -22 10.70 1.50 1 3 -22 9.30 1.70 1 3 -22 10.50 1.60 -1 -3 -22 8.30 1.70 1 -3 -22 11.90 1.70 1 3 22 12.00 1.60 -1 3 -22 9.00 1.70 2 3 -22 17.90 2.10 -2 -3 -22 20.00 2.40 2 3 22 18.20 1.90 2 -3 -22 15.50 2.00 -2 3 -22 16.90 2.30 3 3 -22 14.90 2.20 3 -3 -22 18.40 2.20 -3 3 -22 22.60 2.70 3 3 22 21.30 2.20 4 3 -22 10.40 2.00 4 -3 22 14.90 2.00 4 -3 -22 12.10 2.10 -4 3 -22 8.60 2.10 4 3 22 12.90 1.90 0 4 -22 2.90 1.30 0 4 22 3.30 1.10 0 -4 -22 2.50 1.00 -1 -4 -22 33.20 2.40 1 4 -22 35.10 2.70 1 4 22 34.00 2.40 -1 4 -22 33.00 2.80 1 -4 -22 35.80 2.70 2 4 -22 28.20 2.50 2 4 -22 31.30 2.70 -2 4 -22 24.80 2.70 2 -4 -22 29.40 2.60 2 4 22 32.60 2.50 3 4 -22 6.40 1.60 -3 4 -22 4.00 1.60 3 4 22 7.40 1.50 3 -4 -22 6.50 1.60 4 4 -22 9.00 2.00 4 -4 -22 5.10 1.60 4 4 22 6.40 1.60 -4 4 -22 4.40 1.80 0 5 22 28.10 2.30 0 5 -22 19.90 2.40 0 -5 -22 28.80 2.40 1 5 -22 6.90 1.60 -1 5 22 9.00 1.40 1 5 22 7.60 1.50 -1 5 -22 6.50 1.70 1 -5 -22 5.40 1.40 2 5 -22 11.10 1.90 2 5 -22 13.40 2.00 -2 5 -22 9.00 1.90 2 5 22 10.70 1.60 2 -5 -22 10.90 1.80 3 5 -22 76.09 4.30 -3 5 -22 70.99 4.60 3 -5 -22 78.19 4.30 3 5 22 73.69 4.00 0 -6 -22 0.10 0.90 0 6 -22 0.90 0.90 0 6 22 -0.30 0.70 -1 6 22 6.70 1.40 1 6 -22 3.90 1.40 -1 6 -22 9.30 1.80 1 6 22 6.00 1.40 1 -6 -22 4.70 1.40 2 6 -22 2.10 1.20 2 6 -22 5.10 1.50 -2 6 22 3.90 1.20 2 -6 -22 3.70 1.40 2 6 22 3.30 1.30 -2 6 -22 5.70 1.70 3 6 -22 2.60 1.50 3 6 22 7.30 1.60 3 -6 -22 5.90 1.50 -3 6 -22 2.50 1.40 0 7 -22 0.90 1.10 0 7 22 1.20 1.00 -1 7 22 1.30 0.90 1 7 -22 0.00 1.00 -1 7 -22 -0.30 0.90 1 7 22 0.90 0.90 1 -7 -22 0.40 0.90 2 7 -22 5.70 1.60 -2 7 22 8.30 1.50 2 7 -22 5.70 1.60 2 7 22 4.20 1.40 -2 7 -22 7.00 1.90 2 -7 -22 4.40 1.40 3 7 -22 5.50 1.70 3 7 -22 3.50 1.50 3 -7 -22 3.30 1.40 -3 7 -22 4.00 1.70 3 7 22 3.80 1.40 0 8 22 1.80 1.20 0 8 -22 2.10 1.30 1 8 -22 10.30 2.00 -1 8 22 16.00 2.00 -1 8 -22 12.90 2.30 1 -8 -22 13.30 2.00 1 8 22 18.60 2.20 2 8 -22 2.10 1.40 -2 8 22 2.60 1.20 2 8 22 5.10 1.40 2 -8 -22 2.90 1.40 -2 8 -22 3.10 1.50 0 9 22 1.60 1.00 0 9 -22 0.40 1.20 1 9 -22 15.00 2.30 -1 9 22 18.20 2.20 -1 9 -22 10.60 2.20 1 9 22 17.20 2.10 0 0 -23 0.20 1.00 -1 0 -23 0.20 1.00 1 0 -23 0.00 0.80 2 0 -23 6.70 1.50 -2 0 -23 6.00 1.70 3 0 23 0.10 0.90 -3 0 -23 0.90 1.10 3 0 -23 0.30 1.00 4 0 -23 -0.10 1.20 4 0 23 -0.90 0.90 -4 0 -23 1.40 1.40 0 1 -23 2.50 1.20 0 -1 -23 1.30 1.00 -1 -1 -23 12.70 2.00 1 1 -23 12.10 1.80 -1 1 -23 14.40 2.10 1 -1 -23 14.80 1.90 2 1 -23 3.20 1.20 -2 -1 -23 0.90 1.10 -2 1 -23 3.20 1.40 2 1 23 3.50 1.20 2 -1 -23 3.10 1.30 3 -1 23 5.60 1.40 -3 -1 -23 3.70 1.60 3 1 -23 4.90 1.50 3 1 23 4.10 1.30 -3 1 -23 4.80 1.50 3 -1 -23 5.00 1.50 4 -1 23 2.30 1.30 4 1 -23 5.20 1.80 -4 -1 -23 1.00 1.60 4 -1 -23 4.50 1.60 -4 1 -23 2.60 1.50 4 1 23 4.20 1.40 0 -2 -23 44.00 2.80 0 2 -23 43.00 3.10 -1 -2 -23 29.60 2.70 1 2 -23 33.90 2.60 1 -2 -23 26.10 2.40 -1 2 -23 28.90 2.70 1 2 23 29.50 2.20 2 2 -23 3.10 1.20 -2 -2 -23 2.70 1.30 -2 2 -23 1.00 1.20 2 -2 -23 1.50 1.10 2 2 23 2.10 1.00 -3 -2 -23 0.50 1.20 3 2 -23 0.20 1.10 3 2 23 -0.40 0.80 3 -2 -23 2.80 1.30 -3 2 -23 0.40 1.00 4 2 -23 4.90 1.60 4 -2 23 2.30 1.20 4 -2 -23 1.60 1.20 4 2 23 -0.30 1.00 -4 2 -23 1.00 1.40 0 -3 -23 25.80 2.30 0 3 -23 33.10 2.80 1 3 -23 19.00 2.20 -1 3 -23 20.00 2.40 1 3 23 18.80 1.90 1 -3 -23 19.30 2.10 -2 -3 -23 24.40 2.70 2 3 -23 23.70 2.40 2 -3 -23 23.40 2.40 -2 3 -23 26.90 2.80 2 3 23 30.30 2.40 3 3 -23 5.50 1.60 3 -3 -23 5.00 1.50 -3 3 -23 3.90 1.60 3 3 23 6.20 1.50 0 -4 -23 -0.50 0.80 0 4 23 1.00 0.80 0 4 -23 1.30 1.10 1 4 -23 3.20 1.40 -1 -4 -23 4.00 1.30 1 4 23 4.90 1.30 -1 4 -23 4.20 1.50 1 -4 -23 3.30 1.30 2 4 -23 2.70 1.20 2 -4 -23 2.50 1.30 2 4 23 5.20 1.30 -2 4 -23 2.50 1.30 3 4 -23 20.80 2.50 -3 4 -23 22.20 2.80 3 -4 -23 19.80 2.40 3 4 23 21.50 2.30 0 -5 -23 6.90 1.50 0 5 -23 4.30 1.50 0 5 23 4.10 1.30 1 5 -23 5.80 1.50 -1 5 23 8.80 1.40 -1 5 -23 3.40 1.50 1 -5 -23 7.80 1.60 1 5 23 5.80 1.40 2 5 -23 40.60 3.10 2 5 -23 41.80 3.10 2 5 23 41.50 2.90 2 -5 -23 40.70 3.10 -2 5 -23 46.00 3.60 3 5 -23 14.70 2.30 3 -5 -23 17.70 2.30 3 5 23 13.70 2.00 -3 5 -23 18.80 2.70 0 -6 -23 8.70 1.70 0 6 23 6.30 1.40 0 6 -23 2.40 1.30 1 6 -23 1.80 1.20 -1 6 23 3.10 1.10 1 -6 -23 2.10 1.20 1 6 23 1.50 0.90 -1 6 -23 4.10 1.50 2 6 -23 16.40 2.20 2 6 -23 15.90 2.20 -2 6 -23 16.50 2.40 2 6 23 16.20 2.00 2 -6 -23 11.80 2.00 0 7 -23 10.90 2.10 0 7 23 9.70 1.70 -1 7 23 9.30 1.50 1 7 -23 5.90 1.70 1 -7 -23 5.20 1.60 1 7 23 7.00 1.60 -1 7 -23 5.40 1.70 2 7 -23 10.90 2.00 -2 7 23 10.50 1.70 2 7 23 7.20 1.60 -2 7 -23 9.80 2.10 2 -7 -23 7.70 1.80 0 8 23 24.00 2.40 0 8 -23 22.10 2.70 1 8 -23 10.30 2.00 -1 8 23 11.00 1.80 1 -8 -23 8.50 1.90 -1 8 -23 10.30 2.20 1 8 23 15.10 2.00 -1 0 -24 12.20 2.00 1 0 -24 16.60 2.00 2 0 -24 27.10 2.60 -2 0 -24 28.30 2.90 3 0 24 2.90 1.20 3 0 -24 0.20 1.00 -3 0 -24 1.50 1.20 0 1 -24 0.20 1.10 1 1 -24 39.60 2.90 -1 -1 -24 39.40 3.10 1 -1 -24 36.70 2.80 2 1 -24 30.70 2.80 -2 -1 -24 37.30 3.20 -2 1 -24 30.10 3.10 2 -1 -24 29.70 2.70 -3 -1 -24 4.40 1.70 3 1 -24 1.30 1.20 -3 1 -24 2.00 1.50 3 -1 -24 5.20 1.50 3 1 24 4.80 1.30 0 2 -24 0.80 1.00 0 -2 -24 2.00 1.10 1 -2 -24 10.20 1.70 -1 2 -24 12.50 2.10 -2 -2 -24 0.00 1.20 2 2 -24 -0.10 0.90 2 2 24 -0.90 0.80 -2 2 -24 0.10 1.10 2 -2 -24 1.20 1.20 -3 -2 -24 0.40 1.40 3 2 -24 0.50 1.20 -3 2 -24 -0.30 1.20 3 2 24 0.70 1.10 3 -2 -24 2.80 1.40 0 3 -24 21.40 2.50 0 -3 -24 22.00 2.20 1 3 -24 2.60 1.30 -1 3 -24 2.40 1.40 1 -3 -24 -0.20 0.90 1 3 24 1.30 1.00 -2 -3 -24 38.20 3.40 2 3 -24 40.90 3.20 -2 3 -24 35.30 3.30 2 -3 -24 40.10 3.10 2 3 24 42.00 2.90 3 3 -24 2.50 1.20 3 3 24 2.20 1.10 3 -3 -24 0.70 1.20 -3 3 -24 0.50 1.20 0 -4 -24 7.80 1.60 0 4 -24 5.90 1.60 1 4 -24 1.10 1.10 1 4 24 1.90 1.00 -1 4 -24 2.60 1.40 1 -4 -24 2.50 1.20 2 4 -24 6.70 1.60 2 4 24 3.20 1.30 2 -4 -24 0.80 1.20 -2 4 -24 3.40 1.50 0 5 24 0.90 1.00 0 5 -24 1.20 1.20 0 -5 -24 -0.70 1.00 1 5 -24 4.80 1.60 -1 5 -24 1.00 1.20 1 -5 -24 3.40 1.40 1 5 24 1.30 1.00 2 5 -24 6.10 1.70 2 -5 -24 4.70 1.60 -2 5 -24 8.90 2.00 2 5 24 6.50 1.50 0 6 -24 7.40 1.90 0 -6 -24 8.90 1.70 0 6 24 9.30 1.60 1 6 -24 2.80 1.40 -1 6 24 0.20 0.90 1 6 24 0.20 0.90 -1 6 -24 3.00 1.50 1 -6 -24 1.20 1.20 0 7 -24 45.80 3.70 1 0 -25 37.70 2.90 -1 0 -25 35.30 3.10 -2 0 -25 4.40 1.70 2 0 -25 5.30 1.60 -1 1 -25 1.90 1.30 1 -1 -25 0.80 1.10 -2 -1 -25 1.80 1.30 2 1 -25 3.90 1.50 2 -1 -25 1.80 1.30 -2 1 -25 2.40 1.40 0 2 -25 6.90 1.80 1 -2 -25 5.00 1.50 -1 2 -25 6.80 1.80 2 2 -25 3.90 1.50 -2 -2 -25 6.40 1.80 -2 2 -25 5.90 1.80 2 -2 -25 5.20 1.70 0 3 -25 0.80 1.10 0 -3 -25 2.30 1.20 -1 3 -25 5.00 1.60 1 -3 -25 4.70 1.50 2 3 -25 45.00 3.40 -2 -3 -25 33.00 3.30 2 3 25 33.70 2.70 2 -3 -25 38.30 3.10 -2 3 -25 43.30 3.70 0 -4 -25 2.40 1.30 0 4 -25 0.90 1.20 1 4 -25 24.70 2.70 1 -4 -25 27.50 2.70 1 4 25 26.50 2.40 -1 4 -25 17.90 2.50 2 4 -25 12.20 2.00 2 4 25 9.10 1.70 2 -4 -25 8.30 1.80 0 5 -25 6.70 1.80 0 -5 -25 5.50 1.50 1 5 -25 19.00 2.50 1 5 25 20.00 2.20 -1 5 -25 20.40 2.70 1 -5 -25 21.50 2.40 -1 0 -26 3.50 1.50 1 -1 -26 40.10 3.10 -1 1 -26 32.80 3.20 -1 2 -26 20.10 2.60 1 -2 -26 17.40 2.30 0 3 -26 19.10 2.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 20966 _shelx_shelxl_version_number 2016/6 _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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O23 O 0.1967(3) 0.51463(17) 0.51108(9) 0.0528(5) Uani 1 1 d . . . . . H23 H 0.171328 0.573032 0.508579 0.079 Uiso 1 1 calc GR . . . . O24 O 0.8116(3) 0.48898(16) 0.54346(10) 0.0560(5) Uani 1 1 d . . . . . H24 H 0.932720 0.492760 0.542495 0.084 Uiso 1 1 calc GR . . . . O003 O 0.7453(4) 0.65441(18) 0.95493(10) 0.0674(7) Uani 1 1 d . . . . . H003 H 0.733307 0.607657 0.978140 0.101 Uiso 1 1 calc GR . . . . O22 O 0.5223(4) 0.6793(2) 0.85548(10) 0.0694(7) Uani 1 1 d . . . . . H22 H 0.593588 0.664762 0.884561 0.104 Uiso 1 1 calc GR . . . . O21 O 0.3378(4) 0.5639(2) 0.89485(11) 0.0805(8) Uani 1 1 d . . . . . C9 C 0.3403(3) 0.57566(17) 0.63998(10) 0.0333(5) Uani 1 1 d . . . . . H9 H 0.208404 0.597297 0.627089 0.040 Uiso 1 1 calc R . . . . C5 C 0.2802(4) 0.65751(18) 0.74097(11) 0.0377(5) Uani 1 1 d . . . . . H5 H 0.166403 0.682764 0.718015 0.045 Uiso 1 1 calc R . . . . C11 C 0.3820(4) 0.48325(18) 0.60258(11) 0.0388(5) Uani 1 1 d . . . . . H11A H 0.505895 0.454922 0.616371 0.047 Uiso 1 1 calc R . . . . H11B H 0.277879 0.436080 0.610335 0.047 Uiso 1 1 calc R . . . . C10 C 0.3232(4) 0.55674(17) 0.71083(11) 0.0343(5) Uani 1 1 d . . . . . C12 C 0.3946(4) 0.5022(2) 0.53345(11) 0.0381(5) Uani 1 1 d . . . . . H12 H 0.452402 0.444594 0.513688 0.046 Uiso 1 1 calc R . . . . C8 C 0.4840(4) 0.65789(17) 0.61915(11) 0.0368(5) Uani 1 1 d . . . . . C17 C 0.3612(5) 0.6259(2) 0.85691(12) 0.0492(7) Uani 1 1 d . . . . . C6 C 0.4465(5) 0.73002(18) 0.72688(12) 0.0476(7) Uani 1 1 d . . . . . H6A H 0.422876 0.790677 0.748653 0.057 Uiso 1 1 calc R . . . . H6B H 0.572077 0.703580 0.740715 0.057 Uiso 1 1 calc R . . . . C15 C 0.7286(4) 0.5851(2) 0.54751(12) 0.0447(6) Uani 1 1 d . . . . . H15 H 0.817304 0.630421 0.526125 0.054 Uiso 1 1 calc R . . . . C13 C 0.5224(4) 0.59163(19) 0.51741(11) 0.0399(6) Uani 1 1 d . . . . . C19 C 0.5075(4) 0.50877(19) 0.73822(12) 0.0439(6) Uani 1 1 d . . . . . H19A H 0.539990 0.451312 0.715083 0.066 Uiso 1 1 calc GR . . . . H19B H 0.482037 0.491092 0.780132 0.066 Uiso 1 1 calc GR . . . . H19C H 0.616354 0.553791 0.736653 0.066 Uiso 1 1 calc GR . . . . C7 C 0.4553(5) 0.74948(18) 0.65835(12) 0.0494(7) Uani 1 1 d . . . . . H7A H 0.563495 0.794228 0.650187 0.059 Uiso 1 1 calc R . . . . H7B H 0.333562 0.781365 0.645902 0.059 Uiso 1 1 calc R . . . . C16 C 0.7005(4) 0.6222(2) 0.61436(12) 0.0449(6) Uani 1 1 d . . . . . H16A H 0.724660 0.569854 0.643408 0.054 Uiso 1 1 calc R . . . . H16B H 0.791469 0.675198 0.623024 0.054 Uiso 1 1 calc R . . . . C1 C 0.1457(4) 0.4881(2) 0.72081(13) 0.0499(7) Uani 1 1 d . . . . . H1A H 0.036603 0.510073 0.695392 0.060 Uiso 1 1 calc R . . . . H1B H 0.182034 0.423059 0.707215 0.060 Uiso 1 1 calc R . . . . C4 C 0.2063(4) 0.6536(2) 0.80885(12) 0.0456(6) Uani 1 1 d . . . . . C14 C 0.4383(4) 0.67922(19) 0.55126(11) 0.0428(6) Uani 1 1 d . . . . . H14A H 0.296772 0.684802 0.544546 0.051 Uiso 1 1 calc R . . . . H14B H 0.501933 0.739091 0.538003 0.051 Uiso 1 1 calc R . . . . C2 C 0.0755(5) 0.4824(3) 0.78723(13) 0.0590(8) Uani 1 1 d . . . . . H2A H -0.042687 0.442300 0.789450 0.071 Uiso 1 1 calc R . . . . H2B H 0.177107 0.451686 0.812113 0.071 Uiso 1 1 calc R . . . . C3 C 0.0307(5) 0.5831(3) 0.81253(14) 0.0594(8) Uani 1 1 d . . . . . H3A H -0.009636 0.576883 0.855089 0.071 Uiso 1 1 calc R . . . . H3B H -0.079653 0.610680 0.789903 0.071 Uiso 1 1 calc R . . . . C20 C 0.5352(5) 0.6049(2) 0.44778(12) 0.0557(8) Uani 1 1 d . . . . . H20A H 0.607076 0.551315 0.430185 0.084 Uiso 1 1 calc GR . . . . H20B H 0.602493 0.664929 0.438682 0.084 Uiso 1 1 calc GR . . . . H20C H 0.404135 0.606844 0.430788 0.084 Uiso 1 1 calc GR . . . . C18 C 0.1318(6) 0.7560(3) 0.82807(15) 0.0704(10) Uani 1 1 d . . . . . H18A H 0.242250 0.799802 0.831250 0.106 Uiso 1 1 calc GR . . . . H18B H 0.066223 0.751647 0.867076 0.106 Uiso 1 1 calc GR . . . . H18C H 0.040693 0.780009 0.797799 0.106 Uiso 1 1 calc GR . . . . C00Q C 0.7955(18) 0.7352(5) 0.9880(3) 0.179(4) Uani 1 1 d . . . . . H00A H 0.778910 0.792322 0.962945 0.268 Uiso 1 1 calc GR . . . . H00B H 0.931092 0.730269 1.000762 0.268 Uiso 1 1 calc GR . . . . H00C H 0.711687 0.739937 1.023444 0.268 Uiso 1 1 calc GR . . . . 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 O23 0.0321(9) 0.0829(14) 0.0435(10) -0.0178(10) 0.0001(8) -0.0045(10) O24 0.0311(9) 0.0704(13) 0.0665(13) -0.0098(10) 0.0065(9) 0.0019(10) O003 0.0761(16) 0.0739(15) 0.0522(12) 0.0077(11) -0.0165(11) 0.0052(13) O22 0.0677(15) 0.0935(17) 0.0468(12) 0.0171(12) -0.0183(10) -0.0137(14) O21 0.096(2) 0.0990(19) 0.0466(12) 0.0319(12) -0.0174(12) -0.0227(16) C9 0.0299(11) 0.0380(12) 0.0318(12) -0.0005(9) -0.0031(9) -0.0005(10) C5 0.0434(14) 0.0395(12) 0.0303(11) 0.0010(9) -0.0028(10) 0.0083(11) C11 0.0385(13) 0.0380(13) 0.0399(13) -0.0035(10) 0.0031(10) -0.0059(11) C10 0.0347(13) 0.0363(12) 0.0321(11) 0.0010(9) -0.0022(9) -0.0025(10) C12 0.0301(12) 0.0480(14) 0.0362(12) -0.0122(10) 0.0040(9) -0.0036(11) C8 0.0436(14) 0.0353(11) 0.0315(12) 0.0006(10) -0.0034(10) -0.0034(10) C17 0.0623(18) 0.0566(16) 0.0287(13) 0.0011(11) -0.0031(12) 0.0030(14) C6 0.071(2) 0.0344(12) 0.0377(13) -0.0036(11) -0.0024(12) -0.0061(13) C15 0.0340(13) 0.0548(15) 0.0454(14) -0.0027(12) 0.0058(11) -0.0116(12) C13 0.0383(13) 0.0487(14) 0.0327(12) -0.0034(11) 0.0036(10) -0.0057(11) C19 0.0484(15) 0.0427(13) 0.0405(13) 0.0060(11) -0.0035(11) 0.0075(12) C7 0.077(2) 0.0319(12) 0.0390(14) 0.0006(11) 0.0000(13) -0.0053(13) C16 0.0368(14) 0.0550(15) 0.0428(13) -0.0015(12) -0.0032(11) -0.0110(12) C1 0.0485(16) 0.0595(17) 0.0417(14) -0.0003(13) 0.0030(11) -0.0180(14) C4 0.0507(15) 0.0531(15) 0.0330(12) -0.0016(11) 0.0021(11) 0.0095(13) C14 0.0509(16) 0.0439(13) 0.0337(13) 0.0044(10) -0.0014(11) -0.0001(12) C2 0.0580(18) 0.074(2) 0.0452(16) 0.0031(14) 0.0082(14) -0.0240(16) C3 0.0475(16) 0.090(2) 0.0408(15) 0.0020(15) 0.0068(13) 0.0004(17) C20 0.0600(18) 0.0725(19) 0.0345(14) -0.0037(13) 0.0064(13) -0.0124(15) C18 0.094(3) 0.069(2) 0.0485(17) -0.0073(15) 0.0102(17) 0.030(2) C00Q 0.333(13) 0.093(4) 0.111(5) -0.012(3) -0.053(7) -0.003(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C12 O23 H23 109.5 . . ? C15 O24 H24 109.5 . . ? C00Q O003 H003 109.5 . . ? C17 O22 H22 109.5 . . ? C11 C9 H9 105.4 . . ? C11 C9 C10 113.59(19) . . ? C11 C9 C8 109.20(19) . . ? C10 C9 H9 105.4 . . ? C8 C9 H9 105.4 . . ? C8 C9 C10 116.91(18) . . ? C10 C5 H5 104.1 . . ? C10 C5 C4 115.4(2) . . ? C6 C5 H5 104.1 . . ? C6 C5 C10 110.7(2) . . ? C6 C5 C4 116.5(2) . . ? C4 C5 H5 104.1 . . ? C9 C11 H11A 108.9 . . ? C9 C11 H11B 108.9 . . ? H11A C11 H11B 107.8 . . ? C12 C11 C9 113.2(2) . . ? C12 C11 H11A 108.9 . . ? C12 C11 H11B 108.9 . . ? C5 C10 C9 106.38(18) . . ? C19 C10 C9 113.3(2) . . ? C19 C10 C5 111.6(2) . . ? C19 C10 C1 108.4(2) . . ? C1 C10 C9 107.29(19) . . ? C1 C10 C5 109.7(2) . . ? O23 C12 C11 107.63(19) . . ? O23 C12 H12 108.5 . . ? O23 C12 C13 110.6(2) . . ? C11 C12 H12 108.5 . . ? C11 C12 C13 112.9(2) . . ? C13 C12 H12 108.5 . . ? C7 C8 C9 110.6(2) . . ? C7 C8 C16 114.7(2) . . ? C7 C8 C14 110.8(2) . . ? C16 C8 C9 112.4(2) . . ? C14 C8 C9 107.02(19) . . ? C14 C8 C16 100.7(2) . . ? O22 C17 C4 114.4(2) . . ? O21 C17 O22 121.5(3) . . ? O21 C17 C4 124.0(3) . . ? C5 C6 H6A 109.7 . . ? C5 C6 H6B 109.7 . . ? H6A C6 H6B 108.2 . . ? C7 C6 C5 109.9(2) . . ? C7 C6 H6A 109.7 . . ? C7 C6 H6B 109.7 . . ? O24 C15 H15 108.3 . . ? O24 C15 C13 112.3(2) . . ? O24 C15 C16 113.9(2) . . ? C13 C15 H15 108.3 . . ? C13 C15 C16 105.6(2) . . ? C16 C15 H15 108.3 . . ? C12 C13 C15 111.4(2) . . ? C14 C13 C12 108.0(2) . . ? C14 C13 C15 100.2(2) . . ? C14 C13 C20 114.1(2) . . ? C20 C13 C12 110.6(2) . . ? C20 C13 C15 112.2(2) . . ? C10 C19 H19A 109.5 . . ? C10 C19 H19B 109.5 . . ? C10 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C8 C7 H7A 108.7 . . ? C8 C7 H7B 108.7 . . ? C6 C7 C8 114.2(2) . . ? C6 C7 H7A 108.7 . . ? C6 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C8 C16 C15 106.4(2) . . ? C8 C16 H16A 110.4 . . ? C8 C16 H16B 110.4 . . ? C15 C16 H16A 110.4 . . ? C15 C16 H16B 110.4 . . ? H16A C16 H16B 108.6 . . ? C10 C1 H1A 108.7 . . ? C10 C1 H1B 108.7 . . ? H1A C1 H1B 107.6 . . ? C2 C1 C10 114.1(2) . . ? C2 C1 H1A 108.7 . . ? C2 C1 H1B 108.7 . . ? C17 C4 C5 116.0(2) . . ? C17 C4 C3 109.7(2) . . ? C17 C4 C18 105.2(2) . . ? C3 C4 C5 108.6(2) . . ? C3 C4 C18 107.8(3) . . ? C18 C4 C5 109.2(2) . . ? C8 C14 H14A 111.0 . . ? C8 C14 H14B 111.0 . . ? C13 C14 C8 104.0(2) . . ? C13 C14 H14A 111.0 . . ? C13 C14 H14B 111.0 . . ? H14A C14 H14B 109.0 . . ? C1 C2 H2A 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C3 C2 C1 111.1(3) . . ? C3 C2 H2A 109.4 . . ? C3 C2 H2B 109.4 . . ? C4 C3 H3A 108.8 . . ? C4 C3 H3B 108.8 . . ? C2 C3 C4 113.6(3) . . ? C2 C3 H3A 108.8 . . ? C2 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? C13 C20 H20A 109.5 . . ? C13 C20 H20B 109.5 . . ? C13 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C4 C18 H18A 109.5 . . ? C4 C18 H18B 109.5 . . ? C4 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O003 C00Q H00A 109.5 . . ? O003 C00Q H00B 109.5 . . ? O003 C00Q H00C 109.5 . . ? H00A C00Q H00B 109.5 . . ? H00A C00Q H00C 109.5 . . ? H00B C00Q H00C 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 O23 H23 0.8200 . ? O23 C12 1.433(3) . ? O24 H24 0.8200 . ? O24 C15 1.434(4) . ? O003 H003 0.8200 . ? O003 C00Q 1.363(6) . ? O22 H22 0.8200 . ? O22 C17 1.312(4) . ? O21 C17 1.196(4) . ? C9 H9 0.9800 . ? C9 C11 1.531(3) . ? C9 C10 1.569(3) . ? C9 C8 1.555(3) . ? C5 H5 0.9800 . ? C5 C10 1.556(3) . ? C5 C6 1.531(4) . ? C5 C4 1.561(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.530(3) . ? C10 C19 1.529(3) . ? C10 C1 1.539(3) . ? C12 H12 0.9800 . ? C12 C13 1.539(4) . ? C8 C7 1.530(3) . ? C8 C16 1.545(4) . ? C8 C14 1.539(3) . ? C17 C4 1.528(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C7 1.518(4) . ? C15 H15 0.9800 . ? C15 C13 1.542(4) . ? C15 C16 1.554(4) . ? C13 C14 1.519(4) . ? C13 C20 1.530(3) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C2 1.524(4) . ? C4 C3 1.532(5) . ? C4 C18 1.547(4) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 C3 1.517(5) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C00Q H00A 0.9600 . ? C00Q H00B 0.9600 . ? C00Q H00C 0.9600 . ?