data_p21c _audit_creation_date 2017-03-28 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324) ; _shelx_SHELXL_version_number '2014/7' _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C35 H30 O3' _chemical_formula_sum 'C35 H30 O3' _chemical_formula_weight 498.59 _chemical_melting_point ? 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' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.1982(5) _cell_length_b 8.0127(3) _cell_length_c 19.7384(7) _cell_angle_alpha 90 _cell_angle_beta 96.427(3) _cell_angle_gamma 90 _cell_volume 2545.77(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4956 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 62.33 _cell_measurement_theta_min 4.51 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.641 _exptl_absorpt_correction_T_max 0.7522 _exptl_absorpt_correction_T_min 0.6436 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0844 before and 0.0537 after correction. The Ratio of minimum to maximum transmission is 0.8556. The \l/2 correction factor is Not present.' _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1056 _exptl_crystal_preparation ? _exptl_crystal_recrystallization_method ? _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_unetI/netI 0.0467 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 11641 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 62.421 _diffrn_reflns_theta_max 62.421 _diffrn_reflns_theta_min 2.745 _diffrn_ambient_temperature 150.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2963 _reflns_number_total 4024 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection ? _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)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.365 _refine_diff_density_min -0.452 _refine_diff_density_rms 0.054 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 346 _refine_ls_number_reflns 4024 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0855 _refine_ls_R_factor_gt 0.0589 _refine_ls_restrained_S_all 1.016 _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^)+(0.0569P)^2^+2.9207P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1330 _refine_ls_wR_factor_ref 0.1471 _refine_special_details ? _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 Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C24(H24A,H24B) 2.b Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33) 2.c Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 O1 O 0.43199(11) 0.9479(2) 0.30921(9) 0.0307(5) Uani 1 1 d . . . . . O2 O 0.60901(10) 0.5881(2) 0.43896(10) 0.0299(5) Uani 1 1 d . . . . . O3 O 0.05656(18) 0.3514(3) 0.44437(15) 0.0722(8) Uani 1 1 d . . . . . C1 C 0.51592(16) 0.9771(3) 0.32169(14) 0.0261(6) Uani 1 1 d . . . . . C2 C 0.55252(16) 0.9267(3) 0.38499(13) 0.0243(6) Uani 1 1 d . . . . . C3 C 0.63817(16) 0.9645(3) 0.40351(14) 0.0275(6) Uani 1 1 d . . . . . C4 C 0.68102(16) 0.9265(4) 0.46872(15) 0.0332(7) Uani 1 1 d . . . . . H4 H 0.6532 0.8663 0.5009 0.040 Uiso 1 1 calc R . . . . C5 C 0.76156(19) 0.9753(4) 0.48575(18) 0.0464(9) Uani 1 1 d . . . . . H5 H 0.7886 0.9507 0.5298 0.056 Uiso 1 1 calc R . . . . C6 C 0.80489(19) 1.0616(4) 0.4386(2) 0.0499(9) Uani 1 1 d . . . . . H6 H 0.8605 1.0966 0.4513 0.060 Uiso 1 1 calc R . . . . C7 C 0.76761(19) 1.0947(4) 0.37552(19) 0.0450(9) Uani 1 1 d . . . . . H7 H 0.7981 1.1493 0.3435 0.054 Uiso 1 1 calc R . . . . C8 C 0.68321(17) 1.0492(3) 0.35607(16) 0.0339(7) Uani 1 1 d . . . . . C9 C 0.6432(2) 1.0897(4) 0.29117(16) 0.0375(7) Uani 1 1 d . . . . . H9 H 0.6738 1.1414 0.2586 0.045 Uiso 1 1 calc R . . . . C10 C 0.56107(18) 1.0558(4) 0.27441(15) 0.0338(7) Uani 1 1 d . . . . . H10 H 0.5345 1.0854 0.2307 0.041 Uiso 1 1 calc R . . . . C11 C 0.38787(19) 1.0212(4) 0.24976(15) 0.0409(8) Uani 1 1 d . . . . . H11A H 0.3984 1.1416 0.2498 0.061 Uiso 1 1 calc GR . . . . H11B H 0.3282 1.0012 0.2499 0.061 Uiso 1 1 calc GR . . . . H11C H 0.4067 0.9710 0.2089 0.061 Uiso 1 1 calc GR . . . . C12 C 0.49901(16) 0.8424(3) 0.43360(13) 0.0236(6) Uani 1 1 d . . . . . H12A H 0.5307 0.8392 0.4795 0.028 Uiso 1 1 calc R . . . . H12B H 0.4492 0.9123 0.4368 0.028 Uiso 1 1 calc R . . . . C13 C 0.47066(15) 0.6665(3) 0.41441(12) 0.0216(6) Uani 1 1 d . . . . . C14 C 0.52886(15) 0.5393(3) 0.41905(12) 0.0232(6) Uani 1 1 d . . . . . C15 C 0.50702(16) 0.3729(3) 0.40528(13) 0.0256(6) Uani 1 1 d . . . . . H15 H 0.5486 0.2888 0.4082 0.031 Uiso 1 1 calc R . . . . C16 C 0.42523(16) 0.3316(3) 0.38751(13) 0.0264(6) Uani 1 1 d . . . . . H16 H 0.4105 0.2183 0.3785 0.032 Uiso 1 1 calc R . . . . C17 C 0.36260(16) 0.4549(3) 0.38251(13) 0.0241(6) Uani 1 1 d . . . . . C18 C 0.27808(16) 0.4122(3) 0.36443(14) 0.0296(7) Uani 1 1 d . . . . . H18 H 0.2636 0.2984 0.3565 0.036 Uiso 1 1 calc R . . . . C19 C 0.21665(17) 0.5307(4) 0.35813(15) 0.0325(7) Uani 1 1 d . . . . . C20 C 0.23968(17) 0.6988(4) 0.37087(15) 0.0320(7) Uani 1 1 d . . . . . H20 H 0.1978 0.7824 0.3670 0.038 Uiso 1 1 calc R . . . . C21 C 0.32020(16) 0.7445(4) 0.38851(13) 0.0268(6) Uani 1 1 d . . . . . H21 H 0.3331 0.8589 0.3965 0.032 Uiso 1 1 calc R . . . . C22 C 0.38558(16) 0.6245(3) 0.39526(13) 0.0229(6) Uani 1 1 d . . . . . C23 C 0.67353(16) 0.4658(4) 0.44370(15) 0.0312(7) Uani 1 1 d . . . . . H23A H 0.6605 0.3766 0.4748 0.047 Uiso 1 1 calc GR . . . . H23B H 0.7264 0.5181 0.4611 0.047 Uiso 1 1 calc GR . . . . H23C H 0.6780 0.4186 0.3984 0.047 Uiso 1 1 calc GR . . . . C24 C 0.12543(17) 0.4931(4) 0.33718(18) 0.0400(8) Uani 1 1 d . . . . . H24A H 0.0923 0.5518 0.3690 0.048 Uiso 1 1 calc R . . . . H24B H 0.1099 0.5406 0.2912 0.048 Uiso 1 1 calc R . . . . C25 C 0.10118(16) 0.3113(4) 0.33563(17) 0.0351(7) Uani 1 1 d . . . . . C26 C 0.06469(18) 0.2461(4) 0.38952(18) 0.0428(8) Uani 1 1 d . . . . . C27 C 0.03557(19) 0.0809(4) 0.3878(2) 0.0507(10) Uani 1 1 d . . . . . H27 H 0.0094 0.0380 0.4248 0.061 Uiso 1 1 calc R . . . . C28 C 0.04491(17) -0.0179(4) 0.3330(2) 0.0457(9) Uani 1 1 d . . . . . H28 H 0.0242 -0.1288 0.3322 0.055 Uiso 1 1 calc R . . . . C29 C 0.08449(17) 0.0401(4) 0.27749(17) 0.0377(8) Uani 1 1 d . . . . . C30 C 0.09765(19) -0.0591(4) 0.22045(19) 0.0474(9) Uani 1 1 d . . . . . H30 H 0.0785 -0.1712 0.2184 0.057 Uiso 1 1 calc R . . . . C31 C 0.1372(2) 0.0021(5) 0.16842(18) 0.0509(9) Uani 1 1 d . . . . . H31 H 0.1448 -0.0670 0.1305 0.061 Uiso 1 1 calc R . . . . C32 C 0.1665(2) 0.1663(5) 0.17055(17) 0.0480(9) Uani 1 1 d . . . . . H32 H 0.1947 0.2082 0.1344 0.058 Uiso 1 1 calc R . . . . C33 C 0.15479(18) 0.2652(4) 0.22398(16) 0.0406(8) Uani 1 1 d . . . . . H33 H 0.1748 0.3767 0.2245 0.049 Uiso 1 1 calc R . . . . C34 C 0.11352(16) 0.2082(4) 0.27941(16) 0.0339(7) Uani 1 1 d . . . . . C35 C 0.0346(3) 0.2893(6) 0.5055(2) 0.0719(12) Uani 1 1 d . . . . . H35A H -0.0224 0.2465 0.4985 0.108 Uiso 1 1 calc GR . . . . H35B H 0.0381 0.3787 0.5395 0.108 Uiso 1 1 calc GR . . . . H35C H 0.0726 0.1988 0.5215 0.108 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 O1 0.0384(11) 0.0292(11) 0.0226(10) 0.0030(8) -0.0053(8) 0.0002(9) O2 0.0273(10) 0.0241(10) 0.0368(12) -0.0026(9) -0.0029(8) 0.0057(8) O3 0.103(2) 0.0471(16) 0.076(2) 0.0098(15) 0.0519(17) 0.0172(15) C1 0.0368(15) 0.0178(14) 0.0236(15) -0.0042(12) 0.0029(12) 0.0004(12) C2 0.0351(14) 0.0163(14) 0.0219(15) -0.0018(11) 0.0045(12) 0.0029(11) C3 0.0339(15) 0.0162(14) 0.0324(16) -0.0091(12) 0.0039(12) 0.0039(12) C4 0.0302(15) 0.0333(17) 0.0356(18) -0.0082(14) 0.0013(13) 0.0049(13) C5 0.0361(17) 0.046(2) 0.055(2) -0.0136(18) -0.0061(15) 0.0069(15) C6 0.0296(16) 0.045(2) 0.075(3) -0.0151(19) 0.0058(17) -0.0038(15) C7 0.0369(17) 0.0345(19) 0.066(3) -0.0088(17) 0.0170(17) -0.0003(14) C8 0.0397(16) 0.0201(16) 0.0444(19) -0.0053(14) 0.0153(14) 0.0002(13) C9 0.0552(19) 0.0217(16) 0.0388(19) -0.0001(13) 0.0192(15) -0.0019(14) C10 0.0513(18) 0.0244(16) 0.0262(16) 0.0017(13) 0.0064(14) 0.0019(14) C11 0.0522(18) 0.0416(19) 0.0258(16) 0.0063(15) -0.0101(14) 0.0061(15) C12 0.0311(14) 0.0203(14) 0.0186(14) -0.0018(11) -0.0005(11) 0.0050(12) C13 0.0299(13) 0.0219(15) 0.0128(13) 0.0020(11) 0.0011(10) 0.0032(11) C14 0.0297(14) 0.0257(15) 0.0140(14) 0.0014(11) 0.0021(11) 0.0031(12) C15 0.0333(14) 0.0219(15) 0.0217(15) 0.0010(12) 0.0031(11) 0.0079(12) C16 0.0345(15) 0.0195(15) 0.0248(15) 0.0007(12) 0.0020(12) 0.0012(12) C17 0.0300(14) 0.0217(15) 0.0203(14) 0.0025(12) 0.0014(11) 0.0036(12) C18 0.0311(15) 0.0202(15) 0.0371(17) 0.0033(13) 0.0016(12) -0.0004(12) C19 0.0311(15) 0.0291(16) 0.0370(18) 0.0058(14) 0.0024(13) 0.0007(13) C20 0.0320(15) 0.0242(16) 0.0391(18) 0.0040(13) 0.0015(13) 0.0077(12) C21 0.0324(15) 0.0211(15) 0.0270(15) 0.0012(12) 0.0035(12) 0.0031(12) C22 0.0317(14) 0.0190(14) 0.0186(14) 0.0023(11) 0.0046(11) 0.0038(11) C23 0.0285(14) 0.0316(17) 0.0327(17) 0.0004(13) 0.0003(12) 0.0094(13) C24 0.0349(16) 0.0300(17) 0.054(2) 0.0046(15) 0.0021(14) 0.0035(14) C25 0.0245(14) 0.0285(17) 0.051(2) 0.0054(15) -0.0002(13) 0.0027(12) C26 0.0373(17) 0.0369(19) 0.056(2) 0.0088(17) 0.0120(15) 0.0113(15) C27 0.0326(17) 0.045(2) 0.077(3) 0.019(2) 0.0180(17) 0.0062(15) C28 0.0246(15) 0.0322(18) 0.078(3) 0.0143(19) -0.0026(16) -0.0026(14) C29 0.0257(14) 0.0323(18) 0.052(2) 0.0017(16) -0.0081(14) 0.0048(13) C30 0.0402(18) 0.036(2) 0.061(2) -0.0012(18) -0.0145(17) 0.0037(15) C31 0.057(2) 0.049(2) 0.044(2) -0.0061(18) -0.0077(17) 0.0143(18) C32 0.053(2) 0.048(2) 0.041(2) 0.0067(17) -0.0027(16) 0.0068(17) C33 0.0370(17) 0.0372(19) 0.046(2) 0.0042(16) -0.0006(15) 0.0056(14) C34 0.0207(13) 0.0350(18) 0.0444(19) 0.0101(15) -0.0035(12) 0.0026(12) C35 0.090(3) 0.068(3) 0.054(3) 0.003(2) -0.004(2) 0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O1 C1 1.374(3) . ? O1 C11 1.430(3) . ? O2 C14 1.371(3) . ? O2 C23 1.428(3) . ? O3 C26 1.390(4) . ? O3 C35 1.387(5) . ? C1 C2 1.382(4) . ? C1 C10 1.398(4) . ? C2 C3 1.427(4) . ? C2 C12 1.521(4) . ? C3 C4 1.425(4) . ? C3 C8 1.422(4) . ? C4 H4 0.9500 . ? C4 C5 1.367(4) . ? C5 H5 0.9500 . ? C5 C6 1.408(5) . ? C6 H6 0.9500 . ? C6 C7 1.348(5) . ? C7 H7 0.9500 . ? C7 C8 1.426(4) . ? C8 C9 1.408(4) . ? C9 H9 0.9500 . ? C9 C10 1.361(4) . ? C10 H10 0.9500 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.517(4) . ? C13 C14 1.384(4) . ? C13 C22 1.428(4) . ? C14 C15 1.399(4) . ? C15 H15 0.9500 . ? C15 C16 1.373(4) . ? C16 H16 0.9500 . ? C16 C17 1.411(4) . ? C17 C18 1.417(4) . ? C17 C22 1.424(4) . ? C18 H18 0.9500 . ? C18 C19 1.371(4) . ? C19 C20 1.413(4) . ? C19 C24 1.519(4) . ? C20 H20 0.9500 . ? C20 C21 1.362(4) . ? C21 H21 0.9500 . ? C21 C22 1.426(4) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C25 1.508(4) . ? C25 C26 1.376(4) . ? C25 C34 1.416(4) . ? C26 C27 1.405(5) . ? C27 H27 0.9500 . ? C27 C28 1.362(5) . ? C28 H28 0.9500 . ? C28 C29 1.408(5) . ? C29 C30 1.414(5) . ? C29 C34 1.426(4) . ? C30 H30 0.9500 . ? C30 C31 1.361(5) . ? C31 H31 0.9500 . ? C31 C32 1.398(5) . ? C32 H32 0.9500 . ? C32 C33 1.350(5) . ? C33 H33 0.9500 . ? C33 C34 1.420(4) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? 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 C1 O1 C11 118.1(2) . . ? C14 O2 C23 119.1(2) . . ? C35 O3 C26 121.0(3) . . ? O1 C1 C2 115.3(2) . . ? O1 C1 C10 122.6(2) . . ? C2 C1 C10 122.1(3) . . ? C1 C2 C3 118.4(2) . . ? C1 C2 C12 118.9(2) . . ? C3 C2 C12 122.6(2) . . ? C4 C3 C2 123.2(3) . . ? C8 C3 C2 119.2(3) . . ? C8 C3 C4 117.6(3) . . ? C3 C4 H4 119.5 . . ? C5 C4 C3 121.0(3) . . ? C5 C4 H4 119.5 . . ? C4 C5 H5 119.7 . . ? C4 C5 C6 120.7(3) . . ? C6 C5 H5 119.7 . . ? C5 C6 H6 119.9 . . ? C7 C6 C5 120.2(3) . . ? C7 C6 H6 119.9 . . ? C6 C7 H7 119.5 . . ? C6 C7 C8 121.0(3) . . ? C8 C7 H7 119.5 . . ? C3 C8 C7 119.5(3) . . ? C9 C8 C3 119.4(3) . . ? C9 C8 C7 121.1(3) . . ? C8 C9 H9 119.6 . . ? C10 C9 C8 120.9(3) . . ? C10 C9 H9 119.6 . . ? C1 C10 H10 120.1 . . ? C9 C10 C1 119.8(3) . . ? C9 C10 H10 120.1 . . ? O1 C11 H11A 109.5 . . ? O1 C11 H11B 109.5 . . ? O1 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C2 C12 H12A 108.4 . . ? C2 C12 H12B 108.4 . . ? H12A C12 H12B 107.4 . . ? C13 C12 C2 115.6(2) . . ? C13 C12 H12A 108.4 . . ? C13 C12 H12B 108.4 . . ? C14 C13 C12 118.9(2) . . ? C14 C13 C22 118.3(2) . . ? C22 C13 C12 122.8(2) . . ? O2 C14 C13 115.2(2) . . ? O2 C14 C15 122.6(2) . . ? C13 C14 C15 122.3(2) . . ? C14 C15 H15 120.2 . . ? C16 C15 C14 119.7(2) . . ? C16 C15 H15 120.2 . . ? C15 C16 H16 119.5 . . ? C15 C16 C17 121.0(3) . . ? C17 C16 H16 119.5 . . ? C16 C17 C18 121.0(2) . . ? C16 C17 C22 118.9(2) . . ? C18 C17 C22 120.1(2) . . ? C17 C18 H18 119.1 . . ? C19 C18 C17 121.8(3) . . ? C19 C18 H18 119.1 . . ? C18 C19 C20 118.0(3) . . ? C18 C19 C24 124.1(3) . . ? C20 C19 C24 117.8(2) . . ? C19 C20 H20 119.1 . . ? C21 C20 C19 121.9(3) . . ? C21 C20 H20 119.1 . . ? C20 C21 H21 119.2 . . ? C20 C21 C22 121.5(3) . . ? C22 C21 H21 119.2 . . ? C17 C22 C13 119.8(2) . . ? C17 C22 C21 116.8(2) . . ? C21 C22 C13 123.4(2) . . ? O2 C23 H23A 109.5 . . ? O2 C23 H23B 109.5 . . ? O2 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 H24A 108.3 . . ? C19 C24 H24B 108.3 . . ? H24A C24 H24B 107.4 . . ? C25 C24 C19 116.1(2) . . ? C25 C24 H24A 108.3 . . ? C25 C24 H24B 108.3 . . ? C26 C25 C24 119.0(3) . . ? C26 C25 C34 119.7(3) . . ? C34 C25 C24 121.4(3) . . ? O3 C26 C27 122.0(3) . . ? C25 C26 O3 117.2(3) . . ? C25 C26 C27 120.7(3) . . ? C26 C27 H27 120.0 . . ? C28 C27 C26 120.0(3) . . ? C28 C27 H27 120.0 . . ? C27 C28 H28 119.1 . . ? C27 C28 C29 121.8(3) . . ? C29 C28 H28 119.1 . . ? C28 C29 C30 123.8(3) . . ? C28 C29 C34 117.9(3) . . ? C30 C29 C34 118.3(3) . . ? C29 C30 H30 119.2 . . ? C31 C30 C29 121.6(3) . . ? C31 C30 H30 119.2 . . ? C30 C31 H31 119.9 . . ? C30 C31 C32 120.2(3) . . ? C32 C31 H31 119.9 . . ? C31 C32 H32 120.0 . . ? C33 C32 C31 119.9(3) . . ? C33 C32 H32 120.0 . . ? C32 C33 H33 118.9 . . ? C32 C33 C34 122.2(3) . . ? C34 C33 H33 118.9 . . ? C25 C34 C29 119.8(3) . . ? C25 C34 C33 122.4(3) . . ? C33 C34 C29 117.8(3) . . ? O3 C35 H35A 109.5 . . ? O3 C35 H35B 109.5 . . ? O3 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? 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 O1 C1 C2 C3 -175.3(2) . . . . ? O1 C1 C2 C12 1.2(3) . . . . ? O1 C1 C10 C9 176.3(3) . . . . ? O2 C14 C15 C16 178.0(2) . . . . ? O3 C26 C27 C28 -180.0(3) . . . . ? C1 C2 C3 C4 176.5(3) . . . . ? C1 C2 C3 C8 -1.2(4) . . . . ? C1 C2 C12 C13 71.5(3) . . . . ? C2 C1 C10 C9 -2.2(4) . . . . ? C2 C3 C4 C5 -175.5(3) . . . . ? C2 C3 C8 C7 176.9(3) . . . . ? C2 C3 C8 C9 -1.9(4) . . . . ? C2 C12 C13 C14 69.8(3) . . . . ? C2 C12 C13 C22 -113.7(3) . . . . ? C3 C2 C12 C13 -112.1(3) . . . . ? C3 C4 C5 C6 -1.3(5) . . . . ? C3 C8 C9 C10 3.1(4) . . . . ? C4 C3 C8 C7 -1.0(4) . . . . ? C4 C3 C8 C9 -179.8(3) . . . . ? C4 C5 C6 C7 -1.1(5) . . . . ? C5 C6 C7 C8 2.4(5) . . . . ? C6 C7 C8 C3 -1.3(4) . . . . ? C6 C7 C8 C9 177.4(3) . . . . ? C7 C8 C9 C10 -175.6(3) . . . . ? C8 C3 C4 C5 2.3(4) . . . . ? C8 C9 C10 C1 -1.1(4) . . . . ? C10 C1 C2 C3 3.3(4) . . . . ? C10 C1 C2 C12 179.8(2) . . . . ? C11 O1 C1 C2 169.8(2) . . . . ? C11 O1 C1 C10 -8.8(4) . . . . ? C12 C2 C3 C4 0.2(4) . . . . ? C12 C2 C3 C8 -177.6(2) . . . . ? C12 C13 C14 O2 -2.1(3) . . . . ? C12 C13 C14 C15 177.0(2) . . . . ? C12 C13 C22 C17 -175.6(2) . . . . ? C12 C13 C22 C21 3.8(4) . . . . ? C13 C14 C15 C16 -1.0(4) . . . . ? C14 C13 C22 C17 0.9(4) . . . . ? C14 C13 C22 C21 -179.7(2) . . . . ? C14 C15 C16 C17 0.4(4) . . . . ? C15 C16 C17 C18 -179.7(3) . . . . ? C15 C16 C17 C22 0.9(4) . . . . ? C16 C17 C18 C19 -178.8(3) . . . . ? C16 C17 C22 C13 -1.5(4) . . . . ? C16 C17 C22 C21 179.1(2) . . . . ? C17 C18 C19 C20 -0.6(4) . . . . ? C17 C18 C19 C24 178.4(3) . . . . ? C18 C17 C22 C13 179.1(2) . . . . ? C18 C17 C22 C21 -0.3(4) . . . . ? C18 C19 C20 C21 0.4(4) . . . . ? C18 C19 C24 C25 11.0(5) . . . . ? C19 C20 C21 C22 -0.2(4) . . . . ? C19 C24 C25 C26 100.3(3) . . . . ? C19 C24 C25 C34 -81.1(4) . . . . ? C20 C19 C24 C25 -170.0(3) . . . . ? C20 C21 C22 C13 -179.2(3) . . . . ? C20 C21 C22 C17 0.2(4) . . . . ? C22 C13 C14 O2 -178.8(2) . . . . ? C22 C13 C14 C15 0.4(4) . . . . ? C22 C17 C18 C19 0.6(4) . . . . ? C23 O2 C14 C13 -178.6(2) . . . . ? C23 O2 C14 C15 2.2(4) . . . . ? C24 C19 C20 C21 -178.6(3) . . . . ? C24 C25 C26 O3 -3.4(4) . . . . ? C24 C25 C26 C27 175.2(3) . . . . ? C24 C25 C34 C29 -175.5(2) . . . . ? C24 C25 C34 C33 4.9(4) . . . . ? C25 C26 C27 C28 1.4(5) . . . . ? C26 C25 C34 C29 3.0(4) . . . . ? C26 C25 C34 C33 -176.5(3) . . . . ? C26 C27 C28 C29 1.0(5) . . . . ? C27 C28 C29 C30 178.2(3) . . . . ? C27 C28 C29 C34 -1.3(4) . . . . ? C28 C29 C30 C31 -179.2(3) . . . . ? C28 C29 C34 C25 -0.7(4) . . . . ? C28 C29 C34 C33 178.8(3) . . . . ? C29 C30 C31 C32 0.5(5) . . . . ? C30 C29 C34 C25 179.8(3) . . . . ? C30 C29 C34 C33 -0.6(4) . . . . ? C30 C31 C32 C33 -0.8(5) . . . . ? C31 C32 C33 C34 0.4(5) . . . . ? C32 C33 C34 C25 179.9(3) . . . . ? C32 C33 C34 C29 0.3(4) . . . . ? C34 C25 C26 O3 177.9(3) . . . . ? C34 C25 C26 C27 -3.4(4) . . . . ? C34 C29 C30 C31 0.2(4) . . . . ? C35 O3 C26 C25 -168.3(3) . . . . ? C35 O3 C26 C27 13.1(5) . . . . ? _shelx_res_file ; p21c.res created by SHELXL-2014/7 TITL P21C_a.res in P2(1)/c CELL 1.54178 16.1982 8.0127 19.7384 90 96.427 90 ZERR 4 0.0005 0.0003 0.0007 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O UNIT 140 120 12 L.S. 10 PLAN -5 0 0 TEMP -123.15 HTAB BOND $H CONF fmap 2 acta REM REM REM WGHT 0.056900 2.920700 FVAR 0.39949 O1 3 0.431987 0.947866 0.309213 11.00000 0.03842 0.02924 = 0.02258 0.00300 -0.00534 0.00019 O2 3 0.609006 0.588085 0.438961 11.00000 0.02729 0.02406 = 0.03683 -0.00264 -0.00287 0.00569 O3 3 0.056559 0.351432 0.444370 11.00000 0.10251 0.04707 = 0.07649 0.00977 0.05191 0.01721 C1 1 0.515922 0.977144 0.321689 11.00000 0.03685 0.01783 = 0.02365 -0.00416 0.00293 0.00044 C2 1 0.552522 0.926720 0.384988 11.00000 0.03506 0.01627 = 0.02189 -0.00179 0.00454 0.00286 C3 1 0.638172 0.964490 0.403506 11.00000 0.03393 0.01622 = 0.03240 -0.00911 0.00386 0.00386 C4 1 0.681019 0.926511 0.468720 11.00000 0.03023 0.03332 = 0.03561 -0.00816 0.00133 0.00486 AFIX 43 H4 2 0.653179 0.866348 0.500869 11.00000 -1.20000 AFIX 0 C5 1 0.761564 0.975293 0.485751 11.00000 0.03613 0.04566 = 0.05486 -0.01362 -0.00612 0.00690 AFIX 43 H5 2 0.788573 0.950707 0.529846 11.00000 -1.20000 AFIX 0 C6 1 0.804892 1.061603 0.438600 11.00000 0.02958 0.04535 = 0.07480 -0.01506 0.00576 -0.00381 AFIX 43 H6 2 0.860519 1.096556 0.451278 11.00000 -1.20000 AFIX 0 C7 1 0.767614 1.094734 0.375518 11.00000 0.03691 0.03450 = 0.06600 -0.00877 0.01696 -0.00026 AFIX 43 H7 2 0.798060 1.149261 0.343529 11.00000 -1.20000 AFIX 0 C8 1 0.683205 1.049208 0.356070 11.00000 0.03967 0.02012 = 0.04435 -0.00528 0.01526 0.00025 C9 1 0.643162 1.089698 0.291167 11.00000 0.05518 0.02167 = 0.03876 -0.00010 0.01918 -0.00195 AFIX 43 H9 2 0.673834 1.141394 0.258623 11.00000 -1.20000 AFIX 0 C10 1 0.561075 1.055772 0.274408 11.00000 0.05133 0.02444 = 0.02619 0.00166 0.00639 0.00195 AFIX 43 H10 2 0.534527 1.085433 0.230705 11.00000 -1.20000 AFIX 0 C11 1 0.387872 1.021164 0.249762 11.00000 0.05216 0.04157 = 0.02583 0.00634 -0.01009 0.00609 AFIX 137 H11A 2 0.398440 1.141588 0.249750 11.00000 -1.50000 H11B 2 0.328201 1.001168 0.249878 11.00000 -1.50000 H11C 2 0.406741 0.970967 0.208915 11.00000 -1.50000 AFIX 0 C12 1 0.499012 0.842432 0.433603 11.00000 0.03113 0.02033 = 0.01857 -0.00184 -0.00053 0.00502 AFIX 23 H12A 2 0.530695 0.839156 0.479482 11.00000 -1.20000 H12B 2 0.449187 0.912301 0.436790 11.00000 -1.20000 AFIX 0 C13 1 0.470662 0.666502 0.414413 11.00000 0.02985 0.02192 = 0.01276 0.00200 0.00108 0.00317 C14 1 0.528857 0.539328 0.419048 11.00000 0.02974 0.02571 = 0.01397 0.00140 0.00208 0.00311 C15 1 0.507020 0.372858 0.405277 11.00000 0.03332 0.02188 = 0.02169 0.00098 0.00308 0.00793 AFIX 43 H15 2 0.548612 0.288769 0.408206 11.00000 -1.20000 AFIX 0 C16 1 0.425225 0.331569 0.387515 11.00000 0.03445 0.01949 = 0.02482 0.00072 0.00200 0.00117 AFIX 43 H16 2 0.410541 0.218317 0.378456 11.00000 -1.20000 AFIX 0 C17 1 0.362598 0.454859 0.382507 11.00000 0.03001 0.02169 = 0.02026 0.00245 0.00136 0.00362 C18 1 0.278080 0.412156 0.364430 11.00000 0.03114 0.02023 = 0.03707 0.00328 0.00158 -0.00037 AFIX 43 H18 2 0.263613 0.298378 0.356471 11.00000 -1.20000 AFIX 0 C19 1 0.216647 0.530704 0.358126 11.00000 0.03110 0.02908 = 0.03705 0.00576 0.00237 0.00069 C20 1 0.239679 0.698820 0.370872 11.00000 0.03201 0.02419 = 0.03912 0.00403 0.00148 0.00769 AFIX 43 H20 2 0.197810 0.782381 0.367028 11.00000 -1.20000 AFIX 0 C21 1 0.320200 0.744474 0.388513 11.00000 0.03241 0.02105 = 0.02700 0.00116 0.00354 0.00314 AFIX 43 H21 2 0.333104 0.858946 0.396506 11.00000 -1.20000 AFIX 0 C22 1 0.385576 0.624460 0.395264 11.00000 0.03168 0.01897 = 0.01856 0.00231 0.00461 0.00377 C23 1 0.673528 0.465756 0.443697 11.00000 0.02845 0.03161 = 0.03275 0.00045 0.00026 0.00938 AFIX 137 H23A 2 0.660468 0.376644 0.474793 11.00000 -1.50000 H23B 2 0.726363 0.518071 0.461104 11.00000 -1.50000 H23C 2 0.678023 0.418618 0.398443 11.00000 -1.50000 AFIX 0 C24 1 0.125430 0.493135 0.337183 11.00000 0.03489 0.03005 = 0.05431 0.00459 0.00214 0.00347 AFIX 23 H24A 2 0.092276 0.551841 0.369019 11.00000 -1.20000 H24B 2 0.109874 0.540585 0.291216 11.00000 -1.20000 AFIX 0 C25 1 0.101183 0.311339 0.335629 11.00000 0.02446 0.02846 = 0.05132 0.00540 -0.00019 0.00269 C26 1 0.064695 0.246126 0.389521 11.00000 0.03726 0.03690 = 0.05574 0.00877 0.01204 0.01125 C27 1 0.035572 0.080871 0.387756 11.00000 0.03262 0.04532 = 0.07682 0.01932 0.01801 0.00620 AFIX 43 H27 2 0.009354 0.037970 0.424795 11.00000 -1.20000 AFIX 0 C28 1 0.044909 -0.017871 0.332965 11.00000 0.02464 0.03224 = 0.07820 0.01426 -0.00262 -0.00262 AFIX 43 H28 2 0.024160 -0.128832 0.332153 11.00000 -1.20000 AFIX 0 C29 1 0.084488 0.040082 0.277489 11.00000 0.02571 0.03227 = 0.05225 0.00165 -0.00813 0.00477 C30 1 0.097655 -0.059089 0.220450 11.00000 0.04022 0.03640 = 0.06102 -0.00117 -0.01448 0.00374 AFIX 43 H30 2 0.078459 -0.171202 0.218393 11.00000 -1.20000 AFIX 0 C31 1 0.137153 0.002105 0.168417 11.00000 0.05730 0.04863 = 0.04382 -0.00612 -0.00771 0.01433 AFIX 43 H31 2 0.144801 -0.066989 0.130508 11.00000 -1.20000 AFIX 0 C32 1 0.166513 0.166279 0.170554 11.00000 0.05280 0.04819 = 0.04118 0.00673 -0.00273 0.00681 AFIX 43 H32 2 0.194692 0.208185 0.134425 11.00000 -1.20000 AFIX 0 C33 1 0.154794 0.265204 0.223983 11.00000 0.03704 0.03723 = 0.04623 0.00425 -0.00058 0.00561 AFIX 43 H33 2 0.174827 0.376682 0.224529 11.00000 -1.20000 AFIX 0 C34 1 0.113519 0.208211 0.279410 11.00000 0.02074 0.03504 = 0.04444 0.01009 -0.00350 0.00260 C35 1 0.034613 0.289316 0.505453 11.00000 0.09041 0.06844 = 0.05410 0.00337 -0.00353 0.01221 AFIX 137 H35A 2 -0.022379 0.246496 0.498520 11.00000 -1.50000 H35B 2 0.038132 0.378739 0.539527 11.00000 -1.50000 H35C 2 0.072579 0.198824 0.521472 11.00000 -1.50000 AFIX 0 HKLF 4 REM P21C_a.res in P2(1)/c REM R1 = 0.0589 for 2963 Fo > 4sig(Fo) and 0.0855 for all 4024 data REM 346 parameters refined using 0 restraints END WGHT 0.0560 2.8401 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.365, deepest hole -0.452, 1-sigma level 0.054 Q1 1 0.1021 0.3273 0.4954 11.00000 0.05 0.37 Q2 1 0.0051 0.3018 0.4243 11.00000 0.05 0.34 Q3 1 0.0192 0.1103 0.4671 11.00000 0.05 0.32 Q4 1 0.1409 0.4805 0.2861 11.00000 0.05 0.27 Q5 1 0.0840 0.3992 0.5020 11.00000 0.05 0.26 ; _shelx_res_checksum 93855 _shelx_hkl_file ; -1 0 0 1166.38 33.10 1 0 0 1119.59 33.00 2 0 0 1339.87 35.70 3 0 0 40.70 1.60 4 0 0 396.86 11.10 5 0 0 285.47 8.30 6 0 0 6.60 1.10 7 0 0 719.13 20.10 8 0 0 0.80 1.50 9 0 0 48.40 3.60 9 0 0 48.50 3.00 9 0 0 46.10 3.10 9 0 0 52.39 2.90 10 0 0 14.50 2.00 10 0 0 11.50 2.00 10 0 0 13.70 1.80 11 0 0 251.47 8.20 12 0 0 6.10 2.00 12 0 0 7.10 2.20 12 0 0 3.80 1.70 13 0 0 1.20 2.20 13 0 0 0.50 2.10 13 0 0 0.50 1.90 14 0 0 46.40 4.30 14 0 0 50.89 3.70 14 0 0 52.19 3.80 -14 0 0 39.60 6.70 -15 0 0 45.30 8.70 16 0 0 24.70 3.90 16 0 0 13.60 2.70 16 0 0 13.00 2.60 17 0 0 34.90 3.80 17 0 0 42.50 4.30 17 0 0 31.80 3.70 18 0 0 15.40 3.90 18 0 0 13.40 4.00 18 0 0 9.00 2.80 0 1 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386.96 11.70 3 4 -3 406.36 11.90 -2 -4 3 51.29 3.10 -2 4 3 53.69 3.70 2 4 -3 58.39 3.30 -1 -4 3 444.46 12.90 1 4 -3 462.75 13.40 0 -4 3 9.70 1.40 0 4 -3 12.70 2.40 1 -4 3 3.30 1.20 -1 4 -3 3.30 1.60 2 -4 3 620.24 17.70 -2 4 -3 663.63 18.70 3 -4 3 16.80 1.90 -3 4 -3 15.00 2.80 4 -4 3 35.90 3.20 4 -4 3 30.30 2.30 -4 4 -3 32.20 3.30 5 -4 3 2.10 1.10 5 -4 3 3.20 1.90 -5 4 -3 3.40 2.20 6 -4 3 18.40 2.30 6 -4 3 18.20 2.90 -6 4 -3 14.60 3.00 7 -4 3 13.90 2.30 7 -4 3 9.90 1.80 -7 4 -3 19.80 3.50 8 -4 3 5.90 1.60 8 -4 3 5.50 1.80 -8 4 -3 8.70 3.50 9 -4 3 64.99 3.90 9 -4 3 63.89 3.40 -9 4 -3 72.99 7.20 9 4 3 65.99 5.00 10 -4 3 10.80 1.90 10 -4 3 9.50 2.30 10 4 3 11.70 3.10 -10 4 -3 11.20 5.10 11 -4 3 -1.40 1.50 11 -4 3 -2.50 2.20 11 4 3 3.00 3.10 -11 4 -3 3.80 6.10 12 -4 3 3.40 2.70 12 -4 3 6.70 1.90 -12 4 -3 -5.60 7.00 12 4 3 13.90 4.90 13 -4 3 12.20 2.60 13 -4 3 12.80 2.10 13 4 3 12.00 3.60 14 -4 3 2.50 2.40 14 -4 3 1.40 1.90 14 4 3 10.30 3.80 15 -4 3 10.20 2.10 15 -4 3 10.90 2.50 15 4 3 12.80 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29.70 3.70 14 -2 -4 29.60 4.80 14 -2 -4 30.40 3.20 14 2 -4 20.50 8.30 14 2 -4 31.30 4.00 -14 2 4 32.70 7.30 14 2 -4 27.70 4.10 14 2 -4 36.90 3.80 13 -2 -4 20.70 3.00 13 -2 -4 24.40 3.50 13 -2 -4 15.10 3.20 -13 2 4 28.20 6.00 13 2 -4 21.50 2.80 13 2 -4 25.50 3.70 13 2 -4 26.60 3.40 13 2 -4 33.80 6.70 12 -2 -4 77.29 5.30 12 -2 -4 74.89 4.30 12 -2 -4 75.59 3.80 12 2 -4 79.89 4.50 12 2 -4 79.59 4.40 12 2 -4 76.59 7.60 12 2 -4 78.99 4.50 11 -2 -4 24.90 2.60 11 -2 -4 25.30 3.20 11 -2 -4 21.70 3.10 11 2 -4 26.80 3.40 11 2 -4 18.10 4.00 11 2 -4 25.10 3.50 11 2 -4 22.10 3.10 10 -2 -4 56.19 3.10 10 -2 -4 52.89 3.50 10 -2 -4 58.09 4.90 10 2 -4 46.30 4.90 10 2 -4 52.69 3.50 10 2 -4 53.39 3.90 10 2 -4 48.30 4.80 9 -2 -4 4.40 2.80 9 -2 -4 4.00 1.30 9 -2 -4 -0.30 1.80 9 2 -4 2.10 2.10 9 2 -4 3.20 1.90 9 2 -4 2.00 1.80 9 2 -4 1.40 1.80 8 -2 -4 54.99 3.00 8 -2 -4 57.09 3.60 8 2 -4 54.39 3.60 8 2 -4 53.79 3.30 8 2 -4 50.79 3.30 8 2 -4 52.49 3.70 7 -2 -4 105.69 4.70 7 2 -4 111.19 5.40 7 2 -4 111.49 5.50 7 2 -4 100.09 5.80 7 2 -4 107.49 4.40 6 -2 -4 155.88 5.50 6 2 -4 152.78 5.50 5 -2 -4 26.50 2.20 5 2 -4 24.10 2.10 4 -2 -4 11.70 1.70 4 2 -4 11.90 1.60 3 2 -4 87.99 3.40 2 2 -4 190.98 6.00 1 2 -4 162.48 5.20 0 2 -4 7.60 1.10 -1 2 -4 1361.16 36.90 -2 2 -4 9.40 1.40 -3 2 -4 14.80 1.80 -4 2 -4 29.50 2.20 -5 2 -4 71.59 3.50 6 -2 4 693.23 19.10 -6 2 -4 692.93 20.90 7 -2 4 328.47 9.30 7 -2 4 315.07 9.30 7 2 4 309.27 9.50 -7 2 -4 319.87 10.40 8 -2 4 130.89 5.80 8 -2 4 142.09 4.70 8 -2 4 136.49 4.80 8 2 4 133.69 5.20 -8 2 -4 135.99 6.00 9 -2 4 36.10 2.90 9 -2 4 38.60 2.70 -9 -2 -4 34.90 4.80 9 -2 4 28.90 3.90 9 2 4 41.20 3.30 -9 2 -4 33.60 4.30 10 -2 4 41.30 2.80 10 -2 4 41.20 3.10 10 -2 4 38.60 4.70 -10 -2 -4 35.20 6.00 10 2 4 38.90 3.60 10 2 4 39.40 4.70 10 2 4 48.50 6.80 -10 2 -4 35.50 5.10 11 -2 4 24.70 4.10 11 -2 4 26.60 3.20 11 -2 4 25.70 2.70 11 2 4 29.50 4.20 -11 2 -4 24.70 4.40 11 2 4 32.10 3.60 11 2 4 30.00 4.30 12 -2 4 386.96 11.30 12 -2 4 391.86 11.60 12 -2 4 381.86 11.80 12 2 4 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3 -4 23.50 2.30 -3 3 -4 0.40 1.30 -4 3 -4 118.49 5.10 5 -3 4 5.10 1.60 5 -3 4 8.30 1.40 -5 3 -4 7.00 1.90 6 -3 4 81.59 3.40 6 -3 4 85.09 3.70 6 3 4 88.89 5.80 -6 3 -4 86.39 4.60 7 -3 4 83.19 3.50 7 -3 4 85.59 3.70 7 3 4 79.49 4.40 -7 3 -4 75.19 4.70 8 -3 4 19.60 2.50 8 -3 4 19.00 2.40 -8 3 -4 19.80 3.30 8 3 4 17.60 2.60 9 -3 4 278.67 8.60 9 -3 4 280.47 8.40 9 -3 4 280.87 10.70 9 3 4 275.37 9.20 -9 3 -4 275.37 10.70 10 -3 4 0.70 1.60 10 -3 4 1.70 1.80 10 -3 4 -2.50 3.40 10 3 4 -3.40 2.20 -10 3 -4 2.50 3.90 11 -3 4 47.10 5.70 11 -3 4 33.30 3.40 11 -3 4 28.40 2.80 -11 3 -4 23.50 5.40 11 3 4 34.10 4.00 12 -3 4 211.98 8.80 12 -3 4 199.68 6.80 12 -3 4 204.28 7.10 12 3 4 199.38 7.50 -12 3 -4 206.68 12.10 13 -3 4 142.59 7.40 13 -3 4 186.18 12.20 14 -3 4 7.20 2.30 14 -3 4 8.60 2.20 14 3 4 9.20 3.10 15 -3 4 -2.20 2.20 15 -3 4 3.40 2.30 15 3 4 2.20 3.10 16 -3 4 -1.60 2.20 16 -3 4 0.40 2.30 16 3 4 3.90 3.10 -16 -4 4 38.70 4.60 16 -4 -4 33.30 5.10 16 -4 -4 35.30 3.20 16 4 -4 38.40 5.10 15 -4 -4 57.49 4.80 -15 -4 4 44.30 4.30 15 -4 -4 48.90 3.50 15 4 -4 65.19 5.50 14 -4 -4 8.30 2.10 14 -4 -4 17.80 3.00 14 4 -4 9.40 3.50 14 4 -4 15.20 4.70 13 -4 -4 4.60 2.80 13 -4 -4 7.70 2.20 13 4 -4 8.20 3.40 13 4 -4 6.10 3.50 12 -4 -4 41.00 4.50 12 -4 -4 37.60 3.30 12 4 -4 29.20 4.80 -12 4 4 23.00 8.20 12 4 -4 34.20 5.00 12 4 -4 17.10 13.60 11 -4 -4 3.70 2.80 11 -4 -4 4.30 1.90 -11 4 4 2.10 6.20 11 4 -4 6.50 6.90 11 4 -4 3.30 2.80 11 4 -4 3.00 3.00 10 -4 -4 51.39 4.70 10 -4 -4 45.60 3.20 10 4 -4 40.60 6.00 10 4 -4 45.80 4.50 -10 4 4 56.79 7.90 10 4 -4 41.10 4.60 9 -4 -4 20.90 2.50 9 -4 -4 26.80 3.20 9 4 -4 16.00 2.70 9 4 -4 20.60 4.40 9 4 -4 14.40 3.00 8 -4 -4 13.80 2.30 -8 4 4 16.90 3.60 8 4 -4 5.40 3.40 8 4 -4 9.70 3.00 8 4 -4 11.90 2.50 7 -4 -4 77.99 3.40 7 4 -4 76.39 5.00 -7 4 4 71.69 5.30 7 4 -4 70.29 4.40 -6 -4 4 2.30 1.90 6 -4 -4 4.80 1.60 6 4 -4 0.70 2.30 6 4 -4 2.40 2.30 -6 4 4 3.80 2.70 -5 -4 4 178.78 6.10 5 -4 -4 170.78 5.80 5 4 -4 174.78 6.40 5 4 -4 180.28 6.80 -5 4 4 176.18 6.80 -4 -4 4 122.59 4.80 4 -4 -4 129.29 4.70 4 4 -4 127.99 5.40 -4 4 4 125.59 5.40 -3 -4 4 5.30 1.50 -2 -4 4 51.59 3.00 2 4 -4 52.69 3.60 -1 -4 4 6.00 1.50 1 4 -4 5.80 1.90 0 -4 4 18.90 2.20 0 4 -4 19.20 2.90 1 -4 4 157.58 5.20 2 -4 4 0.80 2.40 2 -4 4 0.80 1.30 -2 4 -4 0.50 1.70 3 -4 4 217.28 6.60 3 -4 4 206.58 6.90 -3 4 -4 217.18 7.70 4 -4 4 -0.10 1.10 4 -4 4 -0.10 1.80 -4 4 -4 0.60 1.80 5 -4 4 0.20 1.20 5 -4 4 1.70 1.80 -5 4 -4 -1.00 2.00 6 -4 4 142.39 5.20 6 -4 4 139.39 4.80 -6 4 -4 137.39 6.70 7 -4 4 14.60 2.40 -7 4 -4 15.30 3.40 8 -4 4 130.79 4.80 8 -4 4 133.99 5.10 -8 4 -4 125.99 7.70 9 -4 4 42.00 2.90 9 -4 4 42.60 3.50 9 4 4 39.00 4.80 -9 4 -4 42.30 7.40 10 -4 4 1.70 2.10 10 -4 4 -0.40 1.70 10 4 4 -5.10 2.90 -10 4 -4 7.60 5.60 11 -4 4 7.20 1.80 11 -4 4 13.30 2.50 -11 4 -4 0.60 6.40 11 4 4 13.40 3.20 12 -4 4 0.10 3.60 12 -4 4 1.70 2.20 12 4 4 5.70 4.40 -12 4 -4 -2.10 8.10 13 -4 4 14.10 2.00 13 -4 4 15.40 2.50 13 4 4 17.30 3.70 14 -4 4 2.90 2.00 14 -4 4 4.80 2.50 14 4 4 1.20 3.70 15 -4 4 0.20 2.30 15 -4 4 2.30 2.10 15 4 4 1.60 4.20 15 -5 -4 3.00 2.40 -15 -5 4 2.60 3.10 -14 -5 4 15.70 3.20 14 -5 -4 20.90 3.10 -13 -5 4 1.00 2.70 13 -5 -4 2.80 2.10 12 -5 -4 49.00 3.60 -12 -5 4 44.60 4.40 -11 -5 4 23.10 5.10 10 -5 -4 159.88 5.70 -10 -5 4 159.68 6.50 -9 -5 4 106.29 5.30 9 -5 -4 101.99 4.30 8 -5 -4 11.20 1.80 -8 -5 4 13.00 2.50 8 5 -4 -2.90 6.30 -7 -5 4 2.50 2.20 7 -5 -4 0.40 1.60 7 5 -4 3.70 4.20 6 -5 -4 4.10 1.80 -6 -5 4 10.40 2.10 6 5 -4 6.40 3.70 -5 -5 4 4.40 2.00 5 -5 -4 2.90 1.80 5 5 -4 2.10 3.20 4 -5 -4 111.49 4.60 -4 -5 4 107.39 5.00 4 5 -4 100.99 6.00 3 -5 -4 477.95 13.60 -3 -5 4 473.65 13.90 3 5 -4 478.85 14.80 -2 -5 4 70.29 3.50 2 5 -4 72.09 4.80 -1 -5 4 1.50 1.40 1 5 -4 -0.90 2.20 0 -5 4 4.60 1.50 0 5 -4 -0.10 2.20 1 -5 4 80.39 4.80 1 -5 4 82.89 3.70 -1 5 -4 81.49 4.90 2 -5 4 21.00 2.30 2 -5 4 25.00 2.80 -2 5 -4 22.30 3.10 3 -5 4 24.50 3.80 3 -5 4 21.10 2.50 -3 5 -4 27.40 3.60 4 -5 4 25.00 3.70 4 -5 4 18.30 2.50 -4 5 -4 18.70 3.70 5 -5 4 86.09 3.80 5 -5 4 88.99 4.50 -5 5 -4 89.09 6.30 6 -5 4 34.80 3.40 6 -5 4 31.20 2.80 -6 5 -4 32.60 6.00 7 -5 4 0.20 2.00 7 -5 4 1.10 1.60 8 -5 4 18.30 2.50 8 -5 4 14.50 2.50 -8 5 -4 25.40 5.40 9 -5 4 68.69 4.30 9 -5 4 71.99 3.70 -9 5 -4 83.89 10.00 10 -5 4 84.59 4.00 10 -5 4 81.09 4.80 -10 5 -4 89.99 11.60 11 -5 4 2.00 1.80 12 -5 4 38.50 4.00 12 -5 4 33.30 3.00 13 -5 4 106.39 4.40 13 -5 4 108.19 5.10 14 -5 4 3.70 3.90 14 -5 4 0.90 1.90 -14 -6 4 -1.30 3.60 14 -6 -4 -1.10 2.70 -13 -6 4 1.40 4.80 13 -6 -4 -3.40 3.00 12 -6 -4 4.60 2.40 -12 -6 4 2.40 2.80 -11 -6 4 7.30 2.90 11 -6 -4 5.30 2.30 -10 -6 4 12.70 2.80 10 -6 -4 14.80 2.20 -9 -6 4 5.10 3.00 9 -6 -4 4.90 2.10 8 -6 -4 37.30 3.60 -8 -6 4 40.10 4.30 -7 -6 4 24.20 3.80 7 -6 -4 21.80 3.20 -6 -6 4 8.10 2.40 6 -6 -4 4.70 2.10 -5 -6 4 24.50 3.60 5 -6 -4 25.90 3.40 -4 -6 4 252.47 8.20 4 -6 -4 234.48 7.80 -3 -6 4 40.80 3.40 3 -6 -4 40.60 3.90 -2 -6 4 0.10 1.80 -1 -6 4 3.10 1.70 1 6 -4 6.70 4.10 0 -6 4 -0.90 1.70 0 6 -4 1.50 4.00 1 -6 4 6.40 1.70 -1 6 -4 7.60 4.20 2 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142.69 5.80 1 3 -9 140.29 5.40 0 -3 9 29.10 3.00 0 -3 9 32.70 3.00 0 3 -9 36.00 3.50 0 3 -9 36.00 3.80 1 -3 9 260.07 8.10 1 -3 9 274.27 8.30 -1 3 -9 266.67 9.20 2 -3 9 4.40 1.70 2 -3 9 3.20 1.80 -2 3 -9 2.00 2.00 3 -3 9 23.90 3.00 3 -3 9 22.90 2.70 3 -3 9 20.50 2.80 3 3 9 26.50 2.90 -3 3 -9 22.90 3.80 4 -3 9 67.59 3.60 4 -3 9 63.79 4.60 4 -3 9 64.69 3.50 4 3 9 59.69 4.40 -4 3 -9 61.29 4.90 5 -3 9 36.40 3.00 5 -3 9 35.20 3.20 5 -3 9 32.60 4.70 -5 3 -9 37.50 4.70 5 3 9 32.60 4.00 6 -3 9 11.20 3.10 6 -3 9 17.60 3.20 6 -3 9 8.50 1.80 -6 3 -9 8.70 3.60 7 -3 9 12.70 3.10 7 -3 9 15.90 2.20 7 -3 9 7.90 2.10 7 3 9 14.40 2.70 -7 3 -9 14.90 4.30 8 -3 9 70.89 4.10 8 -3 9 69.99 5.40 8 3 9 70.49 4.80 -8 3 -9 79.99 8.30 9 -3 9 25.60 3.70 9 -3 9 23.70 2.60 9 -3 9 21.80 3.60 9 3 9 25.00 3.10 -9 3 -9 19.90 6.20 10 -3 9 18.10 2.60 10 -3 9 14.50 2.30 10 -3 9 17.80 3.60 10 3 9 21.30 3.10 11 -3 9 52.39 4.60 11 -3 9 49.30 6.00 11 -3 9 61.29 4.40 -11 3 -9 40.00 15.80 11 3 9 52.19 5.40 12 -3 9 8.60 2.40 12 3 9 11.80 3.20 13 -3 9 5.00 3.00 13 -3 9 5.70 2.40 13 -3 9 10.20 4.60 13 3 9 5.70 3.20 14 -3 9 20.20 3.40 14 3 9 26.20 3.60 15 -3 9 0.70 2.40 15 3 9 4.30 3.60 15 -4 -9 10.70 4.70 -15 -4 9 7.90 2.60 15 4 -9 1.10 3.50 -14 -4 9 5.50 2.60 14 -4 -9 6.20 3.40 14 4 -9 -0.90 3.10 14 4 -9 5.50 3.40 -13 -4 9 -3.30 2.60 13 4 -9 5.00 3.30 13 4 -9 1.50 3.10 -12 -4 9 -0.60 2.50 12 -4 -9 1.50 2.80 12 4 -9 1.00 3.20 12 4 -9 -2.60 3.00 -11 -4 9 3.40 2.90 11 4 -9 0.80 7.60 11 4 -9 4.50 4.70 11 4 -9 0.20 3.10 -10 -4 9 1.90 2.30 10 4 -9 0.10 2.50 10 4 -9 -2.80 6.20 10 4 -9 0.50 2.80 -9 -4 9 -2.00 2.20 9 4 -9 0.00 2.30 9 4 -9 2.50 2.80 9 4 -9 2.70 5.50 -8 -4 9 0.60 2.10 8 4 -9 3.50 2.20 8 4 -9 -1.10 2.70 8 4 -9 8.20 4.60 -7 -4 9 -0.20 2.00 7 4 -9 8.70 4.20 7 4 -9 -0.10 2.70 -6 -4 9 4.90 2.00 6 4 -9 -3.80 2.80 6 4 -9 -0.10 3.50 -5 -4 9 115.39 5.00 5 4 -9 122.79 6.70 5 4 -9 115.29 5.70 -4 -4 9 56.39 3.70 4 4 -9 57.39 5.10 3 4 -9 14.20 2.90 -2 -4 9 10.00 2.10 -2 -4 9 10.20 1.90 2 4 -9 9.50 2.70 -1 -4 9 27.00 2.70 -1 -4 9 26.00 3.10 1 4 -9 17.50 3.00 0 -4 9 7.70 1.70 0 -4 9 6.90 1.80 0 4 -9 3.60 2.50 1 -4 9 -1.50 1.60 1 -4 9 1.00 2.80 -1 4 -9 -1.80 2.50 2 -4 9 47.50 3.30 -2 4 -9 50.49 4.90 3 -4 9 132.79 5.10 3 -4 9 126.59 5.00 -3 4 -9 133.29 7.00 4 -4 9 -2.70 1.60 4 -4 9 -1.20 1.80 -4 4 -9 -1.80 3.20 5 -4 9 19.80 3.10 5 -4 9 19.70 3.00 -5 4 -9 23.20 4.50 6 -4 9 53.79 3.50 6 -4 9 46.90 3.60 -6 4 -9 38.70 6.20 7 -4 9 12.00 2.30 7 -4 9 11.10 2.20 -7 4 -9 13.60 5.50 8 -4 9 86.99 4.30 8 -4 9 85.29 4.30 -8 4 -9 76.59 10.30 8 4 9 85.59 6.90 9 -4 9 53.89 4.00 9 -4 9 66.99 4.10 -9 4 -9 67.09 11.80 9 4 9 67.49 6.00 10 -4 9 -2.80 2.30 10 -4 9 -0.90 2.30 10 4 9 -3.70 3.70 11 -4 9 6.60 2.30 11 -4 9 6.10 2.50 11 4 9 5.00 3.70 12 -4 9 4.20 2.30 12 -4 9 0.10 2.60 12 4 9 1.30 3.90 13 -4 9 0.70 2.20 13 -4 9 0.70 4.00 13 4 9 2.80 4.50 14 -4 9 -1.40 2.30 -14 -5 9 0.80 3.50 -13 -5 9 3.20 2.70 -12 -5 9 5.40 2.60 -11 -5 9 2.60 2.50 -10 -5 9 69.49 4.50 -9 -5 9 9.60 2.60 9 5 -9 9.20 8.30 -8 -5 9 -2.10 2.20 8 5 -9 -0.40 6.60 -7 -5 9 -2.30 2.10 7 5 -9 -5.80 5.80 -6 -5 9 33.20 3.50 6 5 -9 35.10 5.90 -5 -5 9 131.49 5.40 5 5 -9 121.39 8.60 -4 -5 9 146.89 6.20 -4 -5 9 156.38 5.80 -3 -5 9 92.49 4.80 -3 -5 9 97.59 4.50 3 5 -9 98.69 7.20 -2 -5 9 3.90 1.80 -2 -5 9 3.50 2.20 2 5 -9 2.90 3.70 -1 -5 9 67.19 3.70 -1 -5 9 67.19 4.00 1 5 -9 52.99 6.30 0 -5 9 1.30 1.80 0 -5 9 1.20 1.90 0 5 -9 4.20 3.80 1 -5 9 90.09 4.20 1 -5 9 93.19 4.50 -1 5 -9 90.79 7.20 2 -5 9 148.59 5.40 2 -5 9 144.69 5.70 -2 5 -9 137.99 11.00 3 -5 9 17.90 3.00 3 -5 9 21.90 3.30 -3 5 -9 28.40 5.00 4 -5 9 59.59 3.60 4 -5 9 61.89 3.90 -4 5 -9 48.40 7.60 5 -5 9 62.89 3.70 5 -5 9 59.09 4.10 -5 5 -9 64.79 8.60 6 -5 9 1.60 2.20 6 -5 9 1.70 1.90 -6 5 -9 2.20 6.10 7 -5 9 28.10 3.40 7 -5 9 31.80 3.70 -7 5 -9 21.90 7.20 8 -5 9 50.79 4.10 8 -5 9 49.99 4.00 9 -5 9 13.10 2.40 9 -5 9 11.80 2.60 10 -5 9 2.10 2.20 10 -5 9 1.80 2.30 11 -5 9 22.00 3.40 11 -5 9 30.10 3.40 12 -5 9 -1.00 2.50 12 -5 9 -3.00 2.30 -12 -6 9 9.10 2.80 -11 -6 9 3.60 2.50 -10 -6 9 4.00 2.50 -9 -6 9 0.70 2.30 -8 -6 9 32.70 3.70 -8 -6 9 37.90 4.30 -7 -6 9 6.20 3.60 -7 -6 9 14.60 2.60 -6 -6 9 64.79 9.30 6 6 -9 73.39 11.90 -5 -6 9 51.09 4.00 -5 -6 9 47.40 5.20 5 6 -9 54.69 9.30 -4 -6 9 9.00 3.00 -4 -6 9 12.60 2.30 4 6 -9 14.30 7.00 -3 -6 9 26.30 4.30 -3 -6 9 27.20 3.40 3 6 -9 30.00 6.80 -2 -6 9 58.09 3.80 -2 -6 9 57.19 4.60 2 6 -9 60.39 9.60 -1 -6 9 13.50 2.20 -1 -6 9 6.30 2.60 1 6 -9 9.70 5.90 0 -6 9 61.69 3.70 0 -6 9 50.09 4.30 0 6 -9 53.69 6.80 1 -6 9 30.50 3.90 1 -6 9 29.70 3.10 -1 6 -9 29.90 6.40 2 -6 9 173.18 6.00 2 -6 9 172.08 6.50 -2 6 -9 155.38 11.00 3 -6 9 34.50 3.90 3 -6 9 32.70 3.40 -3 6 -9 33.40 6.90 4 -6 9 20.80 4.10 4 -6 9 25.00 3.10 -4 6 -9 25.90 7.90 5 -6 9 19.20 2.50 5 -6 9 23.90 4.00 6 -6 9 -1.20 1.90 6 -6 9 -3.20 2.30 7 -6 9 42.80 3.40 7 -6 9 42.20 3.80 8 -6 9 0.30 2.40 8 -6 9 2.60 2.10 9 -6 9 15.90 2.60 9 -6 9 14.50 2.50 10 -6 9 8.80 2.80 10 -6 9 5.70 2.20 11 -6 9 1.50 2.20 11 -6 9 -3.10 2.70 -10 -7 9 3.90 2.60 -9 -7 9 6.40 2.50 -8 -7 9 7.50 2.40 -7 -7 9 2.30 2.30 -6 -7 9 35.70 3.60 -5 -7 9 22.50 3.30 -4 -7 9 -1.30 2.10 -3 -7 9 0.20 2.10 -2 -7 9 7.60 2.10 -1 -7 9 14.30 2.20 0 -7 9 25.70 3.10 1 -7 9 223.18 7.40 1 -7 9 222.68 10.20 2 -7 9 242.28 7.70 2 -7 9 227.58 8.50 3 -7 9 15.80 2.20 3 -7 9 8.20 3.50 4 -7 9 3.20 1.90 4 -7 9 2.20 3.20 5 -7 9 3.50 1.90 5 -7 9 -1.40 3.30 6 -7 9 2.60 3.40 6 -7 9 5.10 2.10 7 -7 9 -3.80 3.50 7 -7 9 -1.10 2.00 8 -7 9 2.00 3.80 8 -7 9 0.50 2.00 -6 -8 9 35.80 3.50 -5 -8 9 1.80 3.50 -4 -8 9 -2.30 2.00 -3 -8 9 2.20 2.00 -2 -8 9 8.60 2.10 -1 -8 9 15.10 2.30 0 -8 9 41.30 3.20 1 -8 9 5.00 2.00 2 -8 9 45.30 3.30 3 -8 9 33.70 3.70 4 -8 9 39.20 2.90 17 0 -10 3.00 3.20 17 0 -10 2.60 3.50 16 0 -10 1.50 2.50 16 0 -10 9.30 2.90 16 0 -10 -1.40 2.70 15 0 -10 163.48 6.50 15 0 -10 157.48 6.40 15 0 -10 154.88 6.30 14 0 -10 146.79 6.20 14 0 -10 135.49 6.00 14 0 -10 139.79 6.10 13 0 -10 24.00 3.10 13 0 -10 33.30 4.20 13 0 -10 16.00 7.90 13 0 -10 36.80 4.20 12 0 -10 34.90 7.00 12 0 -10 22.40 3.80 12 0 -10 18.60 2.80 12 0 -10 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-2 -10 23.90 3.70 13 -2 -10 24.60 4.00 13 -2 -10 33.50 4.60 13 2 -10 31.40 4.70 13 2 -10 17.40 9.30 13 2 -10 30.00 4.60 12 -2 -10 19.20 3.00 12 -2 -10 13.80 3.20 12 -2 -10 15.60 3.00 12 2 -10 25.60 4.00 12 2 -10 14.30 6.30 12 2 -10 12.50 2.60 11 -2 -10 -0.30 2.80 11 -2 -10 0.70 2.60 11 -2 -10 5.60 2.80 11 2 -10 -0.30 2.40 11 2 -10 -1.50 5.30 11 2 -10 2.70 2.50 11 2 -10 -0.30 2.20 10 -2 -10 58.39 4.70 10 -2 -10 60.79 4.80 10 -2 -10 65.29 4.90 10 -2 -10 61.89 7.80 10 2 -10 68.69 4.30 10 2 -10 68.79 4.10 10 2 -10 70.19 4.30 10 2 -10 71.09 8.40 9 -2 -10 77.19 8.10 9 -2 -10 56.59 4.90 9 -2 -10 60.09 4.60 9 2 -10 61.19 4.00 9 2 -10 71.19 6.30 9 2 -10 62.69 4.20 8 -2 -10 89.89 6.70 8 -2 -10 81.69 5.20 8 -2 -10 78.49 4.90 8 2 -10 83.59 4.50 8 2 -10 81.89 5.70 8 2 -10 82.59 4.20 7 -2 -10 51.09 5.30 7 -2 -10 59.69 5.10 7 -2 -10 53.79 4.40 7 2 -10 60.69 4.10 7 2 -10 64.59 4.90 6 -2 -10 79.49 4.70 6 2 -10 82.39 3.90 6 2 -10 82.39 5.00 6 2 -10 77.49 4.10 5 -2 -10 118.89 5.20 5 -2 -10 110.39 5.60 5 2 -10 120.59 5.50 5 2 -10 117.09 4.60 5 2 -10 115.99 4.80 4 -2 -10 17.40 3.20 4 -2 -10 17.70 2.60 -4 -2 10 20.00 2.40 4 2 -10 24.20 3.00 4 2 -10 19.80 2.80 4 2 -10 18.80 3.10 -3 -2 10 77.29 4.50 3 -2 -10 69.99 4.30 3 2 -10 77.19 4.20 3 2 -10 74.39 3.80 2 -2 -10 7.70 2.10 2 2 -10 7.10 1.80 2 2 -10 5.30 1.90 1 -2 -10 4.20 2.10 1 2 -10 3.60 1.80 1 2 -10 2.00 1.80 0 -2 10 135.69 5.10 0 2 -10 141.69 5.70 0 2 -10 134.19 5.00 1 -2 10 112.69 4.50 -1 2 -10 110.29 4.50 -1 2 -10 116.09 5.20 2 -2 10 97.99 4.20 2 2 10 95.09 4.40 -2 2 -10 99.19 5.00 3 -2 10 27.80 2.90 3 2 10 24.40 3.10 -3 2 -10 26.30 3.60 4 -2 10 5.50 2.00 4 -2 10 4.20 1.70 4 2 10 5.40 2.00 -4 2 -10 5.70 2.50 5 -2 10 34.00 3.10 5 -2 10 35.20 3.50 -5 2 -10 26.60 4.50 5 2 10 36.60 3.30 6 -2 10 3.50 1.80 6 -2 10 8.00 2.40 6 2 10 3.60 2.10 -6 2 -10 5.20 3.30 7 -2 10 2.80 2.20 7 -2 10 4.80 1.90 -7 2 -10 6.60 4.00 7 2 10 2.50 2.10 8 -2 10 10.50 2.20 8 -2 10 12.40 2.60 -8 2 -10 12.50 4.90 8 2 10 11.60 2.30 9 -2 10 65.19 4.00 9 -2 10 59.49 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-10 11.90 2.50 8 3 -10 17.60 3.90 -7 -3 10 107.09 4.80 7 3 -10 115.89 6.80 7 3 -10 111.49 4.70 7 3 -10 108.99 5.10 -6 -3 10 46.70 3.90 6 3 -10 35.20 5.90 6 3 -10 43.50 3.30 6 3 -10 48.70 5.00 -5 -3 10 0.20 1.90 5 3 -10 1.30 2.10 5 3 -10 3.90 2.70 4 3 -10 0.40 2.10 4 3 -10 2.50 2.30 -3 -3 10 77.29 4.20 3 3 -10 77.09 4.30 3 3 -10 85.19 4.90 -2 -3 10 26.80 3.20 2 3 -10 24.50 3.70 2 3 -10 25.60 3.40 -1 -3 10 46.50 3.40 -1 -3 10 50.19 3.50 1 3 -10 43.90 3.70 1 3 -10 50.19 4.10 0 -3 10 461.25 13.40 0 -3 10 480.85 13.40 0 3 -10 470.15 14.60 0 3 -10 452.15 13.50 1 -3 10 19.50 2.90 1 -3 10 20.60 3.20 -1 3 -10 15.30 2.70 2 -3 10 2.10 1.60 2 -3 10 4.60 1.90 -2 3 -10 2.10 2.30 2 3 10 -1.30 2.40 3 -3 10 167.98 6.90 3 -3 10 175.68 7.10 3 -3 10 166.08 6.10 -3 3 -10 176.98 7.70 3 3 10 170.98 6.50 4 -3 10 14.90 2.80 4 -3 10 11.80 2.10 4 -3 10 13.70 2.00 4 3 10 11.00 2.60 -4 3 -10 12.80 3.30 5 -3 10 11.70 1.90 -5 3 -10 14.70 3.90 6 -3 10 -2.90 2.10 6 -3 10 2.30 1.80 6 -3 10 0.90 2.80 6 3 10 3.90 2.40 -6 3 -10 1.20 3.80 7 -3 10 95.39 4.80 7 -3 10 100.09 5.80 7 -3 10 101.99 4.70 -7 3 -10 106.89 13.40 7 3 10 103.49 5.30 8 -3 10 157.58 7.00 8 -3 10 157.48 6.20 -8 3 -10 159.98 10.50 8 3 10 165.58 6.60 9 -3 10 14.20 2.40 9 -3 10 15.60 2.70 9 -3 10 12.60 3.50 -9 3 -10 9.70 6.80 9 3 10 11.30 2.90 10 -3 10 75.69 8.90 10 -3 10 63.79 4.50 10 -3 10 56.89 6.90 10 3 10 69.39 7.10 -10 3 -10 64.29 9.60 11 -3 10 16.20 2.70 11 -3 10 13.50 3.20 11 -3 10 12.90 3.90 11 3 10 16.90 3.50 12 -3 10 -1.40 4.10 12 -3 10 -0.10 2.30 12 3 10 2.40 3.20 13 -3 10 3.00 2.40 13 -3 10 1.70 6.40 13 3 10 -0.90 3.20 14 -3 10 5.80 3.00 14 3 10 -2.20 3.30 -15 -4 10 -2.70 3.50 15 4 -10 -0.40 3.70 -14 -4 10 10.90 2.90 14 4 -10 6.70 3.40 -13 -4 10 0.80 2.50 13 4 -10 -5.00 3.30 13 4 -10 -2.70 3.00 -12 -4 10 33.10 3.90 12 4 -10 29.10 3.60 12 4 -10 26.00 4.40 -11 -4 10 4.80 2.80 11 4 -10 4.10 3.30 11 4 -10 0.10 3.10 -10 -4 10 1.60 2.40 10 4 -10 4.50 2.90 10 4 -10 5.10 6.90 10 4 -10 8.30 2.60 -9 -4 10 11.90 2.50 9 4 -10 22.20 6.10 9 4 -10 15.40 3.00 -8 -4 10 59.29 4.20 8 4 -10 68.29 8.10 8 4 -10 58.79 4.80 -7 -4 10 20.20 2.70 7 4 -10 22.60 5.00 7 4 -10 20.50 3.10 -6 -4 10 4.90 2.20 6 4 -10 0.60 2.70 6 4 -10 -3.10 3.90 5 4 -10 19.30 4.10 5 4 -10 19.20 3.00 -4 -4 10 1.90 1.80 4 4 -10 3.30 3.20 4 4 -10 3.50 3.00 -3 -4 10 7.40 2.00 3 4 -10 9.90 3.20 -2 -4 10 3.90 1.80 -2 -4 10 9.40 2.10 2 4 -10 7.90 3.00 -1 -4 10 13.30 2.00 -1 -4 10 9.40 1.90 1 4 -10 10.80 3.20 0 -4 10 5.60 1.80 0 -4 10 5.60 1.70 0 4 -10 3.70 2.90 1 -4 10 65.09 3.60 1 -4 10 59.39 3.70 -1 4 -10 70.39 5.70 2 -4 10 1.80 1.70 2 -4 10 -0.60 1.70 -2 4 -10 4.10 3.20 3 -4 10 13.30 2.10 3 -4 10 10.80 2.00 -3 4 -10 12.50 3.70 4 -4 10 39.30 3.40 4 -4 10 37.00 3.40 -4 4 -10 43.40 6.30 5 -4 10 1.30 1.80 5 -4 10 0.70 1.90 -5 4 -10 2.90 5.60 6 -4 10 27.40 3.40 6 -4 10 32.90 3.40 -6 4 -10 41.10 6.20 7 -4 10 11.30 2.40 7 -4 10 12.40 2.40 -7 4 -10 9.70 6.00 8 -4 10 228.98 7.80 8 -4 10 232.98 7.80 8 4 10 226.78 10.10 -8 4 -10 240.28 13.90 9 -4 10 4.10 3.00 9 -4 10 2.10 2.70 -9 4 -10 -9.60 9.10 9 4 10 0.60 4.10 10 -4 10 7.80 2.70 10 -4 10 6.70 2.40 10 4 10 7.50 3.90 11 -4 10 13.40 3.00 11 -4 10 11.10 2.30 11 4 10 14.30 4.00 12 -4 10 4.20 3.00 12 -4 10 -0.10 2.20 12 4 10 -4.50 4.70 13 -4 10 1.40 2.30 -14 -5 10 -0.20 2.80 -13 -5 10 9.60 2.80 -12 -5 10 55.09 4.30 -11 -5 10 51.79 4.10 -10 -5 10 43.60 4.00 -9 -5 10 7.80 2.80 -8 -5 10 21.80 3.00 8 5 -10 17.70 7.40 -7 -5 10 2.40 2.10 7 5 -10 -3.00 6.50 -6 -5 10 1.20 2.10 6 5 -10 0.80 5.80 -5 -5 10 -1.30 2.50 -5 -5 10 2.50 2.10 5 5 -10 -4.30 5.30 -4 -5 10 -1.10 2.40 -4 -5 10 5.60 2.10 4 5 -10 5.80 4.80 -3 -5 10 44.10 4.00 -3 -5 10 45.30 3.60 3 5 -10 46.60 7.10 -2 -5 10 173.38 6.30 -2 -5 10 173.58 6.50 2 5 -10 173.28 9.30 -1 -5 10 44.40 3.40 -1 -5 10 38.20 3.60 1 5 -10 32.50 5.60 0 -5 10 35.50 3.40 0 -5 10 43.20 3.70 0 5 -10 44.30 5.40 1 -5 10 32.20 3.30 1 -5 10 35.90 3.40 -1 5 -10 32.10 5.10 2 -5 10 25.30 2.70 2 -5 10 28.30 3.10 -2 5 -10 28.20 5.20 3 -5 10 14.30 2.10 3 -5 10 20.70 3.40 -3 5 -10 11.90 5.20 4 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11 2 11 55.09 4.70 12 -2 11 6.20 3.20 12 -2 11 6.20 2.70 12 2 11 10.10 2.70 13 -2 11 3.50 2.70 13 -2 11 5.50 3.30 13 2 11 -1.00 2.90 14 -2 11 8.50 3.40 14 2 11 12.70 3.50 -16 -3 11 4.10 3.00 16 3 -11 9.80 3.10 16 3 -11 14.50 3.00 -15 -3 11 36.60 4.20 15 3 -11 31.60 4.30 15 3 -11 35.50 4.30 -14 -3 11 4.80 3.10 14 3 -11 -0.30 2.70 14 3 -11 0.00 2.90 13 3 -11 6.10 3.00 13 3 -11 12.20 2.80 12 3 -11 -1.60 2.80 12 3 -11 4.30 2.60 11 3 -11 1.70 2.50 11 3 -11 3.40 2.80 11 3 -11 8.90 7.00 10 3 -11 -1.20 2.50 10 3 -11 1.60 5.80 10 3 -11 -2.10 2.20 9 3 -11 37.40 3.70 9 3 -11 32.80 5.80 9 3 -11 29.90 3.10 -8 -3 11 3.10 2.30 8 3 -11 7.70 2.50 8 3 -11 16.00 5.30 8 3 -11 6.30 2.20 -7 -3 11 9.00 2.30 7 3 -11 5.80 2.10 7 3 -11 4.90 2.30 7 3 -11 3.40 3.90 -6 -3 11 81.79 4.50 6 3 -11 78.99 6.20 6 3 -11 88.39 4.60 -5 -3 11 6.90 2.70 5 3 -11 8.20 3.10 5 3 -11 3.90 2.40 -4 -3 11 124.19 5.30 4 3 -11 131.69 5.30 4 3 -11 129.59 6.50 -3 -3 11 11.60 2.30 3 3 -11 8.40 2.20 3 3 -11 8.70 2.70 -2 -3 11 32.80 3.60 2 3 -11 32.70 3.30 2 3 -11 29.30 4.10 -1 -3 11 37.10 3.20 -1 -3 11 34.20 3.50 1 3 -11 40.80 3.50 1 3 -11 38.90 4.40 0 -3 11 173.48 6.60 0 -3 11 181.58 6.30 0 3 -11 184.78 6.40 0 3 -11 183.08 7.60 1 -3 11 108.29 4.70 -1 3 -11 116.89 6.10 1 3 11 96.19 5.40 2 -3 11 27.10 3.50 2 -3 11 30.50 3.10 -2 3 -11 30.60 4.60 2 3 11 28.10 2.90 3 -3 11 81.49 4.40 3 -3 11 80.09 4.60 3 -3 11 82.09 4.10 -3 3 -11 80.19 6.00 3 3 11 84.79 4.60 4 -3 11 64.69 4.60 4 -3 11 79.99 4.00 -4 3 -11 74.59 6.40 4 3 11 69.99 4.60 5 -3 11 5.90 2.40 5 -3 11 4.30 1.90 5 -3 11 6.10 2.70 -5 3 -11 0.80 4.00 5 3 11 3.30 2.50 6 -3 11 8.00 2.60 6 -3 11 3.30 1.90 6 -3 11 6.20 3.00 6 3 11 13.00 2.70 7 -3 11 38.90 4.30 7 -3 11 45.80 3.60 7 -3 11 42.00 5.10 7 3 11 49.30 4.70 -7 3 -11 34.30 6.00 8 -3 11 66.19 4.10 8 -3 11 77.59 5.50 8 3 11 70.29 5.20 -8 3 -11 54.59 10.30 9 -3 11 67.89 6.00 9 -3 11 76.59 4.30 9 3 11 76.59 5.50 -9 3 -11 71.59 12.50 10 -3 11 20.60 3.80 10 -3 11 20.40 3.40 10 3 11 23.10 3.60 11 -3 11 9.40 4.00 11 -3 11 6.90 2.30 11 3 11 10.80 3.40 12 -3 11 0.90 4.30 12 -3 11 1.20 2.30 12 3 11 3.80 3.30 13 -3 11 7.20 2.50 13 3 11 5.80 3.70 14 -3 11 -2.60 2.40 14 3 11 3.70 3.70 -15 -4 11 -3.50 3.00 15 4 -11 -0.80 3.70 -14 -4 11 32.50 3.90 14 4 -11 19.80 5.20 -13 -4 11 10.40 2.80 13 4 -11 7.00 3.50 -12 -4 11 21.90 3.10 12 4 -11 28.30 4.80 -11 -4 11 0.70 2.70 11 4 -11 6.70 3.30 10 4 -11 14.10 7.90 10 4 -11 12.30 6.10 -9 -4 11 9.10 2.60 9 4 -11 23.00 6.70 9 4 -11 11.50 3.00 -8 -4 11 12.70 2.50 8 4 -11 21.10 6.00 8 4 -11 17.00 2.90 -7 -4 11 13.10 2.50 7 4 -11 11.60 2.90 7 4 -11 15.90 5.30 -6 -4 11 24.60 3.60 6 4 -11 24.50 3.10 6 4 -11 26.80 5.10 -5 -4 11 13.00 2.30 5 4 -11 18.60 6.00 5 4 -11 11.20 2.80 -4 -4 11 5.20 2.10 4 4 -11 5.90 2.70 4 4 -11 2.50 3.80 -3 -4 11 24.50 3.50 -3 -4 11 27.20 3.40 3 4 -11 22.60 3.00 3 4 -11 30.00 4.30 -2 -4 11 15.90 2.30 -2 -4 11 11.20 2.10 2 4 -11 18.70 3.70 -1 -4 11 193.18 6.80 -1 -4 11 194.88 6.70 1 4 -11 187.18 8.60 0 -4 11 227.68 7.60 0 -4 11 232.58 7.70 0 4 -11 234.98 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12 30.20 3.50 11 3 12 25.90 3.70 12 -3 12 0.80 2.40 12 -3 12 0.00 7.10 12 3 12 6.60 3.40 13 -3 12 3.90 2.50 13 3 12 3.80 3.60 -14 -4 12 7.20 4.70 14 4 -12 0.70 3.70 -13 -4 12 2.60 2.90 13 4 -12 3.60 3.40 -12 -4 12 13.10 3.10 12 4 -12 13.50 3.40 -11 -4 12 44.90 4.30 11 4 -12 37.10 4.80 -10 -4 12 21.10 3.10 10 4 -12 20.60 3.40 -9 -4 12 15.10 4.30 9 4 -12 23.50 8.00 -8 -4 12 18.70 2.90 8 4 -12 17.00 6.50 8 4 -12 15.20 3.10 -7 -4 12 82.69 4.70 7 4 -12 80.79 5.00 7 4 -12 81.39 9.50 -6 -4 12 10.60 2.50 6 4 -12 12.00 2.90 6 4 -12 5.90 5.50 -5 -4 12 11.50 2.40 5 4 -12 6.80 2.80 5 4 -12 13.50 5.10 -4 -4 12 71.29 4.30 4 4 -12 66.09 7.40 4 4 -12 65.99 4.80 -3 -4 12 17.90 2.60 -3 -4 12 17.70 2.50 3 4 -12 11.80 6.10 3 4 -12 19.40 3.00 -2 -4 12 2.50 2.00 -2 -4 12 1.80 2.20 2 4 -12 -3.60 5.40 2 4 -12 2.00 2.90 -1 -4 12 8.20 2.20 -1 -4 12 6.70 2.10 1 4 -12 10.40 5.50 0 -4 12 23.00 3.70 0 -4 12 32.30 3.40 0 4 -12 38.20 6.10 1 -4 12 4.30 2.00 1 -4 12 6.10 2.20 -1 4 -12 -5.30 7.00 2 -4 12 7.20 2.40 2 -4 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14 135.19 6.00 2 -7 14 63.59 3.90 2 -7 14 60.29 4.80 15 0 -15 -2.90 2.90 15 0 -15 4.60 3.00 14 0 -15 -2.40 2.70 14 0 -15 2.10 2.80 13 0 -15 3.00 2.90 13 0 -15 1.00 2.90 12 0 -15 2.80 2.80 12 0 -15 -1.70 2.90 11 0 -15 -1.50 2.80 11 0 -15 0.20 2.70 10 0 -15 -0.50 4.50 10 0 -15 26.50 11.20 10 0 -15 3.20 6.10 9 0 -15 5.80 8.90 9 0 -15 2.90 2.90 9 0 -15 0.00 2.40 8 0 -15 2.30 2.50 8 0 -15 -0.20 2.70 8 0 -15 -1.80 7.80 7 0 -15 -2.60 2.30 7 0 -15 3.40 6.80 6 0 -15 1.10 2.20 6 0 -15 2.90 6.10 5 0 -15 -2.00 2.00 5 0 -15 2.10 5.20 4 0 -15 0.50 4.90 4 0 -15 0.60 1.90 3 0 -15 -5.00 4.90 3 0 -15 0.40 1.90 -2 0 15 3.60 2.90 2 0 -15 1.10 1.80 -1 0 15 -2.00 2.90 1 0 -15 1.80 1.90 0 0 15 1.40 2.90 1 0 15 0.00 3.00 2 0 15 -5.30 3.00 2 0 15 -1.30 2.10 3 0 15 -3.40 3.40 3 0 15 0.40 2.10 4 0 15 -3.50 2.00 5 0 15 0.10 2.20 6 0 15 -0.50 2.40 7 0 15 4.60 2.70 8 0 15 2.20 2.50 9 0 15 1.10 2.60 10 0 15 2.50 2.60 11 0 15 -0.60 2.70 15 -1 -15 13.80 3.90 15 1 -15 18.30 3.10 14 -1 -15 3.90 4.20 14 1 -15 7.30 2.80 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21 57.49 7.60 -3 -2 21 54.59 6.90 -3 -2 21 59.29 4.30 -3 2 21 47.80 7.10 -2 -2 21 26.20 4.00 -2 -2 21 39.20 5.10 -2 2 21 36.10 6.00 -1 -2 21 11.40 4.90 -1 -2 21 13.40 2.90 -1 2 21 7.20 4.90 0 -2 21 14.60 3.60 0 -2 21 5.20 2.70 0 2 21 0.20 6.10 1 -2 21 -1.90 3.50 1 -2 21 1.30 2.70 1 2 21 3.20 5.00 2 -2 21 13.60 3.80 2 2 21 7.90 4.10 3 -2 21 34.80 4.50 3 2 21 39.10 5.50 -5 -3 21 3.00 2.80 -5 -3 21 4.00 3.30 -4 -3 21 3.20 2.90 -4 -3 21 3.50 3.30 -3 -3 21 19.50 3.10 -3 -3 21 15.00 3.40 -2 -3 21 38.50 4.20 -1 -3 21 33.50 4.70 -1 -3 21 26.00 3.20 0 -3 21 18.70 3.70 0 -3 21 20.00 3.10 1 -3 21 35.30 5.30 -4 0 22 153.98 7.70 -3 0 22 88.19 5.30 -2 0 22 2.20 2.80 -1 0 22 8.80 2.80 0 0 22 -1.20 3.70 1 0 22 2.00 3.20 2 0 22 2.50 2.80 -6 1 22 7.40 3.50 -5 1 22 54.49 5.00 -4 -1 22 66.49 6.20 -4 1 22 60.49 5.10 -3 -1 22 43.10 5.50 -3 1 22 36.20 4.90 -2 -1 22 13.10 3.40 -2 1 22 5.60 3.50 -1 -1 22 -1.00 3.10 -1 1 22 1.90 3.90 0 -1 22 2.40 4.50 0 1 22 -0.90 3.30 1 -1 22 0.70 2.80 2 -1 22 4.20 3.00 2 1 22 3.20 3.40 -4 -2 22 58.09 5.20 -4 -2 22 66.89 4.60 -4 2 22 80.49 6.00 -3 -2 22 2.80 3.60 -3 -2 22 8.10 3.00 -3 2 22 7.90 4.20 -2 -2 22 1.60 2.90 -2 -2 22 8.70 3.90 -2 2 22 -6.00 4.20 -1 -2 22 0.20 2.70 -1 -2 22 7.80 6.60 -1 2 22 3.80 4.20 0 -2 22 0.40 2.90 0 2 22 10.70 4.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 28682 _olex2_submission_special_instructions 'No special instructions were received'