data_mo_zzftry1_0m _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H26 N0 O5 S' _chemical_formula_sum 'C20 H26 N0 O5 S' _chemical_formula_weight 380.48 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' 'N' 'N' 0.0061 0.0033 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.7030(5) _cell_length_b 8.4049(6) _cell_length_c 17.5344(14) _cell_angle_alpha 90 _cell_angle_beta 98.188(3) _cell_angle_gamma 90 _cell_volume 977.78(13) _cell_formula_units_Z 2 _cell_measurement_temperature 230(2) _cell_measurement_reflns_used 9868 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 28.71 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.292 _exptl_crystal_F_000 408 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_absorpt_coefficient_mu 0.193 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 230(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 27886 _diffrn_reflns_av_unetI/netI 0.0248 _diffrn_reflns_av_R_equivalents 0.0333 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.070 _diffrn_reflns_theta_max 28.715 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_point_group_measured_fraction_full 0.997 _reflns_number_total 5054 _reflns_number_gt 4591 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.875 _reflns_Friedel_fraction_max 0.997 _reflns_Friedel_fraction_full 0.997 _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. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.1299P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 1944 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.05(2) _chemical_absolute_configuration 'ad' _refine_ls_number_reflns 5054 _refine_ls_number_parameters 238 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.1218 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.004 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 C1 C 0.1315(11) 0.4443(8) 0.6160(3) 0.0990(18) Uani 1 1 d . . . . . H1 H 0.081988 0.439978 0.663459 0.119 Uiso 1 1 calc R U . . . C2 C 0.0293(13) 0.5224(12) 0.5565(3) 0.135(3) Uani 1 1 d . . . . . H16 H -0.088853 0.577102 0.563812 0.162 Uiso 1 1 calc R U . . . C16 C 0.7585(4) 0.5087(3) 0.21036(15) 0.0347(5) Uani 1 1 d . . . . . H10 H 0.652802 0.565282 0.232715 0.042 Uiso 1 1 calc R U . . . H11 H 0.874776 0.498729 0.250805 0.042 Uiso 1 1 calc R U . . . C3 C 0.0912(11) 0.5254(8) 0.4849(3) 0.105(2) Uani 1 1 d . . . . . H17 H 0.011759 0.575792 0.443303 0.126 Uiso 1 1 calc R U . . . C4 C 0.2712(7) 0.4537(5) 0.4746(2) 0.0645(10) Uani 1 1 d . . . . . C5 C 0.3810(7) 0.3770(6) 0.5367(2) 0.0694(11) Uani 1 1 d . . . . . H18 H 0.504811 0.328887 0.531444 0.083 Uiso 1 1 calc R U . . . C18 C 1.0008(3) 0.7184(3) 0.17650(15) 0.0314(5) Uani 1 1 d . . . . . C22 C 0.8950(4) 0.6629(3) 0.01487(15) 0.0341(5) Uani 1 1 d . . . . . H6 H 1.028695 0.679843 -0.000152 0.041 Uiso 1 1 calc R U . . . H5 H 0.798960 0.638507 -0.031189 0.041 Uiso 1 1 calc R U . . . C6 C 0.3074(9) 0.3713(6) 0.6073(2) 0.0826(14) Uani 1 1 d . . . . . H15 H 0.380135 0.316620 0.649084 0.099 Uiso 1 1 calc R U . . . O15 O 0.8338(5) 0.2194(3) 0.1685(2) 0.0717(8) Uani 1 1 d . . . . . C7 C 0.3307(7) 0.4560(5) 0.3962(2) 0.0604(9) Uani 1 1 d . . . . . H21 H 0.234756 0.510498 0.356529 0.072 Uiso 1 1 calc R U . . . C21 C 0.8269(3) 0.8085(3) 0.05737(13) 0.0298(4) Uani 1 1 d . . . . . H3 H 0.774787 0.897462 0.023196 0.036 Uiso 1 1 calc R U . . . C11 C 0.2815(6) 0.1432(6) 0.2674(2) 0.0714(12) Uani 1 1 d . . . . . H14 H 0.268564 0.115754 0.213194 0.107 Uiso 1 1 calc R U . . . H12 H 0.149204 0.164788 0.281319 0.107 Uiso 1 1 calc R U . . . H13 H 0.342774 0.055228 0.298047 0.107 Uiso 1 1 calc R U . . . C10 C 0.4117(5) 0.2884(4) 0.28238(17) 0.0481(7) Uani 1 1 d . . . . . H23 H 0.351448 0.379906 0.251785 0.058 Uiso 1 1 calc R U . . . C23 C 0.8996(4) 0.5281(3) 0.07596(15) 0.0325(5) Uani 1 1 d . . . . . H7 H 1.036920 0.487731 0.090604 0.039 Uiso 1 1 calc R U . . . H4 H 0.811659 0.439663 0.056331 0.039 Uiso 1 1 calc R U . . . O8 O 0.5390(5) 0.4779(4) 0.38897(18) 0.0728(8) Uani 1 1 d . . . . . O19 O 1.1202(3) 0.6943(3) 0.23389(14) 0.0539(6) Uani 1 1 d . . . . . C25 C 0.6695(3) 0.7363(3) 0.10516(13) 0.0256(4) Uani 1 1 d . . . . . C24 C 0.8205(3) 0.6110(3) 0.14602(13) 0.0262(4) Uani 1 1 d . . . . . O12 O 0.6134(3) 0.2517(3) 0.26290(13) 0.0463(5) Uani 1 1 d . . . . . S13 S 0.66942(10) 0.31541(8) 0.18450(4) 0.03857(17) Uani 1 1 d . . . . . O14 O 0.4945(3) 0.3226(3) 0.12842(11) 0.0514(5) Uani 1 1 d . . . . . C20 C 1.0013(3) 0.8541(3) 0.11997(15) 0.0330(5) Uani 1 1 d . . . . . H8 H 1.129322 0.859791 0.099176 0.040 Uiso 1 1 calc R U . . . H9 H 0.976151 0.956249 0.143838 0.040 Uiso 1 1 calc R U . . . C9 C 0.4475(5) 0.3289(5) 0.36735(18) 0.0503(7) Uani 1 1 d . . . . . H22 H 0.485250 0.239043 0.403023 0.060 Uiso 1 1 calc R U . . . C26 C 0.4857(3) 0.6662(3) 0.05415(15) 0.0354(5) Uani 1 1 d . . . . . H28 H 0.395202 0.619343 0.086398 0.053 Uiso 1 1 calc R U . . . H26 H 0.529652 0.585053 0.020900 0.053 Uiso 1 1 calc R U . . . H27 H 0.416053 0.749936 0.022880 0.053 Uiso 1 1 calc R U . . . C27 C 0.5934(4) 0.8537(3) 0.16140(17) 0.0363(6) Uani 1 1 d . . . . . H25 H 0.528128 0.942928 0.132909 0.055 Uiso 1 1 calc R U . . . H2 H 0.706302 0.891945 0.197549 0.055 Uiso 1 1 calc R U . . . H24 H 0.497628 0.800616 0.189336 0.055 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.141(5) 0.109(4) 0.051(2) -0.009(2) 0.030(3) 0.031(4) C2 0.170(7) 0.171(8) 0.070(3) 0.001(4) 0.033(4) 0.091(6) C16 0.0440(13) 0.0285(11) 0.0313(12) 0.0014(9) 0.0047(10) -0.0097(10) C3 0.145(5) 0.114(5) 0.057(2) 0.007(3) 0.016(3) 0.068(4) C4 0.099(3) 0.0518(19) 0.0424(17) -0.0052(15) 0.0103(18) 0.0029(19) C5 0.091(3) 0.071(2) 0.0450(19) -0.0055(17) 0.0058(18) 0.012(2) C18 0.0275(10) 0.0294(11) 0.0367(12) -0.0006(9) 0.0026(9) -0.0039(8) C22 0.0330(11) 0.0369(12) 0.0350(12) 0.0005(10) 0.0140(9) 0.0016(10) C6 0.129(4) 0.076(3) 0.0418(19) -0.0014(18) 0.007(2) 0.023(3) O15 0.0780(17) 0.0336(12) 0.114(2) 0.0081(13) 0.0504(17) 0.0082(11) C7 0.079(2) 0.0530(19) 0.0491(18) 0.0035(15) 0.0094(17) 0.0046(17) C21 0.0258(9) 0.0282(10) 0.0369(11) 0.0070(10) 0.0094(8) 0.0015(9) C11 0.057(2) 0.095(3) 0.065(2) -0.026(2) 0.0209(17) -0.032(2) C10 0.0514(15) 0.054(2) 0.0416(14) 0.0100(12) 0.0140(12) -0.0025(13) C23 0.0344(12) 0.0272(11) 0.0375(12) -0.0024(9) 0.0104(10) 0.0033(9) O8 0.088(2) 0.0573(16) 0.0740(18) -0.0103(14) 0.0153(15) -0.0242(15) O19 0.0462(11) 0.0589(14) 0.0505(12) 0.0097(10) -0.0141(10) -0.0142(10) C25 0.0225(9) 0.0252(10) 0.0298(10) -0.0006(8) 0.0059(8) -0.0001(8) C24 0.0266(10) 0.0227(10) 0.0290(10) -0.0006(8) 0.0031(8) -0.0016(8) O12 0.0491(11) 0.0407(10) 0.0499(12) 0.0162(9) 0.0099(9) -0.0046(9) S13 0.0477(3) 0.0247(3) 0.0462(3) 0.0011(3) 0.0164(3) -0.0055(3) O14 0.0647(13) 0.0532(12) 0.0366(9) -0.0046(10) 0.0079(9) -0.0279(12) C20 0.0282(10) 0.0253(11) 0.0462(14) 0.0011(9) 0.0080(10) -0.0035(8) C9 0.0574(16) 0.0462(16) 0.0462(14) 0.0060(14) 0.0039(12) -0.0039(15) C26 0.0249(10) 0.0419(13) 0.0384(13) 0.0007(10) 0.0014(9) -0.0025(9) C27 0.0339(11) 0.0294(13) 0.0484(14) -0.0061(9) 0.0151(10) 0.0029(9) _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 C1 C2 1.335(9) . ? C1 C6 1.356(8) . ? C1 H1 0.9400 . ? C2 C3 1.379(8) . ? C2 H16 0.9400 . ? C16 C24 1.523(3) . ? C16 S13 1.768(3) . ? C16 H10 0.9800 . ? C16 H11 0.9800 . ? C3 C4 1.383(7) . ? C3 H17 0.9400 . ? C4 C5 1.384(6) . ? C4 C7 1.485(5) . ? C5 C6 1.397(6) . ? C5 H18 0.9400 . ? C18 O19 1.210(3) . ? C18 C20 1.512(3) . ? C18 C24 1.542(3) . ? C22 C21 1.536(4) . ? C22 C23 1.557(4) . ? C22 H6 0.9800 . ? C22 H5 0.9800 . ? C6 H15 0.9400 . ? O15 S13 1.426(3) . ? C7 O8 1.431(5) . ? C7 C9 1.457(5) . ? C7 H21 0.9900 . ? C21 C20 1.534(3) . ? C21 C25 1.561(3) . ? C21 H3 0.9900 . ? C11 C10 1.502(5) . ? C11 H14 0.9700 . ? C11 H12 0.9700 . ? C11 H13 0.9700 . ? C10 O12 1.474(4) . ? C10 C9 1.514(4) . ? C10 H23 0.9900 . ? C23 C24 1.569(3) . ? C23 H7 0.9800 . ? C23 H4 0.9800 . ? O8 C9 1.422(5) . ? C25 C26 1.533(3) . ? C25 C27 1.533(3) . ? C25 C24 1.562(3) . ? O12 S13 1.570(2) . ? S13 O14 1.420(2) . ? C20 H8 0.9800 . ? C20 H9 0.9800 . ? C9 H22 0.9900 . ? C26 H28 0.9700 . ? C26 H26 0.9700 . ? C26 H27 0.9700 . ? C27 H25 0.9700 . ? C27 H2 0.9700 . ? C27 H24 0.9700 . ? 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 C2 C1 C6 119.5(5) . . ? C2 C1 H1 120.2 . . ? C6 C1 H1 120.2 . . ? C1 C2 C3 122.2(6) . . ? C1 C2 H16 118.9 . . ? C3 C2 H16 118.9 . . ? C24 C16 S13 116.54(17) . . ? C24 C16 H10 108.2 . . ? S13 C16 H10 108.2 . . ? C24 C16 H11 108.2 . . ? S13 C16 H11 108.2 . . ? H10 C16 H11 107.3 . . ? C2 C3 C4 119.5(5) . . ? C2 C3 H17 120.3 . . ? C4 C3 H17 120.3 . . ? C5 C4 C3 118.4(4) . . ? C5 C4 C7 123.5(4) . . ? C3 C4 C7 118.0(4) . . ? C4 C5 C6 119.9(4) . . ? C4 C5 H18 120.1 . . ? C6 C5 H18 120.1 . . ? O19 C18 C20 127.5(2) . . ? O19 C18 C24 125.7(2) . . ? C20 C18 C24 106.81(19) . . ? C21 C22 C23 102.98(19) . . ? C21 C22 H6 111.2 . . ? C23 C22 H6 111.2 . . ? C21 C22 H5 111.2 . . ? C23 C22 H5 111.2 . . ? H6 C22 H5 109.1 . . ? C1 C6 C5 120.4(4) . . ? C1 C6 H15 119.8 . . ? C5 C6 H15 119.8 . . ? O8 C7 C9 59.0(2) . . ? O8 C7 C4 118.5(3) . . ? C9 C7 C4 122.7(3) . . ? O8 C7 H21 115.0 . . ? C9 C7 H21 115.0 . . ? C4 C7 H21 115.0 . . ? C22 C21 C20 107.31(19) . . ? C22 C21 C25 102.8(2) . . ? C20 C21 C25 102.56(18) . . ? C22 C21 H3 114.3 . . ? C20 C21 H3 114.3 . . ? C25 C21 H3 114.3 . . ? C10 C11 H14 109.5 . . ? C10 C11 H12 109.5 . . ? H14 C11 H12 109.5 . . ? C10 C11 H13 109.5 . . ? H14 C11 H13 109.5 . . ? H12 C11 H13 109.5 . . ? O12 C10 C11 108.6(3) . . ? O12 C10 C9 104.7(3) . . ? C11 C10 C9 111.2(3) . . ? O12 C10 H23 110.8 . . ? C11 C10 H23 110.8 . . ? C9 C10 H23 110.8 . . ? C22 C23 C24 103.84(19) . . ? C22 C23 H7 111.0 . . ? C24 C23 H7 111.0 . . ? C22 C23 H4 111.0 . . ? C24 C23 H4 111.0 . . ? H7 C23 H4 109.0 . . ? C9 O8 C7 61.4(2) . . ? C26 C25 C27 108.01(19) . . ? C26 C25 C21 112.62(19) . . ? C27 C25 C21 114.03(19) . . ? C26 C25 C24 115.02(19) . . ? C27 C25 C24 113.10(19) . . ? C21 C25 C24 93.75(16) . . ? C16 C24 C18 110.91(19) . . ? C16 C24 C25 119.55(19) . . ? C18 C24 C25 100.91(17) . . ? C16 C24 C23 119.2(2) . . ? C18 C24 C23 101.28(18) . . ? C25 C24 C23 102.10(18) . . ? C10 O12 S13 118.22(18) . . ? O14 S13 O15 118.20(18) . . ? O14 S13 O12 110.13(12) . . ? O15 S13 O12 105.50(15) . . ? O14 S13 C16 110.72(14) . . ? O15 S13 C16 109.19(15) . . ? O12 S13 C16 101.73(12) . . ? C18 C20 C21 102.00(18) . . ? C18 C20 H8 111.4 . . ? C21 C20 H8 111.4 . . ? C18 C20 H9 111.4 . . ? C21 C20 H9 111.4 . . ? H8 C20 H9 109.2 . . ? O8 C9 C7 59.6(3) . . ? O8 C9 C10 117.5(3) . . ? C7 C9 C10 119.3(3) . . ? O8 C9 H22 116.2 . . ? C7 C9 H22 116.2 . . ? C10 C9 H22 116.2 . . ? C25 C26 H28 109.5 . . ? C25 C26 H26 109.5 . . ? H28 C26 H26 109.5 . . ? C25 C26 H27 109.5 . . ? H28 C26 H27 109.5 . . ? H26 C26 H27 109.5 . . ? C25 C27 H25 109.5 . . ? C25 C27 H2 109.5 . . ? H25 C27 H2 109.5 . . ? C25 C27 H24 109.5 . . ? H25 C27 H24 109.5 . . ? H2 C27 H24 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 C6 C1 C2 C3 3.2(14) . . . . ? C1 C2 C3 C4 -4.0(14) . . . . ? C2 C3 C4 C5 1.7(10) . . . . ? C2 C3 C4 C7 178.6(7) . . . . ? C3 C4 C5 C6 1.0(8) . . . . ? C7 C4 C5 C6 -175.6(5) . . . . ? C2 C1 C6 C5 -0.3(11) . . . . ? C4 C5 C6 C1 -1.8(8) . . . . ? C5 C4 C7 O8 -41.3(6) . . . . ? C3 C4 C7 O8 142.0(5) . . . . ? C5 C4 C7 C9 28.3(7) . . . . ? C3 C4 C7 C9 -148.4(5) . . . . ? C23 C22 C21 C20 70.2(2) . . . . ? C23 C22 C21 C25 -37.6(2) . . . . ? C21 C22 C23 C24 3.2(2) . . . . ? C4 C7 O8 C9 113.0(4) . . . . ? C22 C21 C25 C26 -63.3(2) . . . . ? C20 C21 C25 C26 -174.6(2) . . . . ? C22 C21 C25 C27 173.2(2) . . . . ? C20 C21 C25 C27 61.9(2) . . . . ? C22 C21 C25 C24 55.8(2) . . . . ? C20 C21 C25 C24 -55.5(2) . . . . ? S13 C16 C24 C18 -145.27(18) . . . . ? S13 C16 C24 C25 98.0(2) . . . . ? S13 C16 C24 C23 -28.3(3) . . . . ? O19 C18 C24 C16 22.5(4) . . . . ? C20 C18 C24 C16 -159.1(2) . . . . ? O19 C18 C24 C25 150.2(3) . . . . ? C20 C18 C24 C25 -31.4(2) . . . . ? O19 C18 C24 C23 -104.9(3) . . . . ? C20 C18 C24 C23 73.5(2) . . . . ? C26 C25 C24 C16 -69.6(3) . . . . ? C27 C25 C24 C16 55.1(3) . . . . ? C21 C25 C24 C16 173.3(2) . . . . ? C26 C25 C24 C18 168.59(19) . . . . ? C27 C25 C24 C18 -66.7(2) . . . . ? C21 C25 C24 C18 51.5(2) . . . . ? C26 C25 C24 C23 64.4(2) . . . . ? C27 C25 C24 C23 -170.86(19) . . . . ? C21 C25 C24 C23 -52.72(19) . . . . ? C22 C23 C24 C16 166.3(2) . . . . ? C22 C23 C24 C18 -71.9(2) . . . . ? C22 C23 C24 C25 32.0(2) . . . . ? C11 C10 O12 S13 102.4(3) . . . . ? C9 C10 O12 S13 -138.8(2) . . . . ? C10 O12 S13 O14 -31.5(3) . . . . ? C10 O12 S13 O15 -160.1(2) . . . . ? C10 O12 S13 C16 85.9(2) . . . . ? C24 C16 S13 O14 -60.7(2) . . . . ? C24 C16 S13 O15 71.1(2) . . . . ? C24 C16 S13 O12 -177.71(18) . . . . ? O19 C18 C20 C21 174.8(3) . . . . ? C24 C18 C20 C21 -3.6(2) . . . . ? C22 C21 C20 C18 -70.2(2) . . . . ? C25 C21 C20 C18 37.7(2) . . . . ? C7 O8 C9 C10 109.5(3) . . . . ? C4 C7 C9 O8 -106.0(4) . . . . ? O8 C7 C9 C10 -106.6(4) . . . . ? C4 C7 C9 C10 147.4(4) . . . . ? O12 C10 C9 O8 73.4(4) . . . . ? C11 C10 C9 O8 -169.6(3) . . . . ? O12 C10 C9 C7 142.2(3) . . . . ? C11 C10 C9 C7 -100.8(4) . . . . ? _refine_diff_density_max 0.472 _refine_diff_density_min -0.201 _refine_diff_density_rms 0.040 _shelx_res_file ; TITL mo_zzftry1_0m_a.res in P2(1) mo_zzftry1_0m.res created by SHELXL-2016/6 at 17:22:00 on 28-Apr-2020 CELL 0.71073 6.7030 8.4049 17.5344 90.000 98.188 90.000 ZERR 2.00 0.0005 0.0006 0.0014 0.000 0.003 0.000 LATT -1 SYMM -x, y+1/2, -z SFAC C H N O S UNIT 40 56 0 10 2 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -43.190 ACTA L.S. 4 FMAP 2 PLAN -5 0 0.00 HTAB BOND $H CONF ACTA WGHT 0.081500 0.129900 FVAR 1.10998 C1 1 0.131525 0.444321 0.615974 11.00000 0.14133 0.10938 = 0.05108 -0.00859 0.03046 0.03082 AFIX 43 H1 2 0.081988 0.439978 0.663459 11.00000 -1.20000 AFIX 0 C2 1 0.029286 0.522379 0.556547 11.00000 0.16957 0.17133 = 0.06978 0.00113 0.03290 0.09129 AFIX 43 H16 2 -0.088853 0.577102 0.563812 11.00000 -1.20000 AFIX 0 C16 1 0.758463 0.508721 0.210357 11.00000 0.04399 0.02853 = 0.03131 0.00141 0.00471 -0.00975 AFIX 23 H10 2 0.652802 0.565282 0.232715 11.00000 -1.20000 H11 2 0.874776 0.498729 0.250805 11.00000 -1.20000 AFIX 0 C3 1 0.091231 0.525396 0.484861 11.00000 0.14469 0.11373 = 0.05679 0.00714 0.01608 0.06787 AFIX 43 H17 2 0.011759 0.575792 0.443303 11.00000 -1.20000 AFIX 0 C4 1 0.271187 0.453699 0.474591 11.00000 0.09945 0.05180 = 0.04243 -0.00522 0.01025 0.00295 C5 1 0.380951 0.377041 0.536729 11.00000 0.09124 0.07081 = 0.04504 -0.00548 0.00583 0.01185 AFIX 43 H18 2 0.504811 0.328887 0.531444 11.00000 -1.20000 AFIX 0 C18 1 1.000817 0.718365 0.176503 11.00000 0.02749 0.02938 = 0.03669 -0.00057 0.00262 -0.00392 C22 1 0.894963 0.662917 0.014870 11.00000 0.03298 0.03693 = 0.03497 0.00054 0.01397 0.00155 AFIX 23 H6 2 1.028695 0.679843 -0.000152 11.00000 -1.20000 H5 2 0.798960 0.638507 -0.031189 11.00000 -1.20000 AFIX 0 C6 1 0.307360 0.371342 0.607338 11.00000 0.12886 0.07550 = 0.04177 -0.00142 0.00654 0.02309 AFIX 43 H15 2 0.380135 0.316620 0.649084 11.00000 -1.20000 AFIX 0 O15 4 0.833816 0.219387 0.168466 11.00000 0.07801 0.03360 = 0.11411 0.00812 0.05036 0.00819 C7 1 0.330745 0.456003 0.396198 11.00000 0.07900 0.05301 = 0.04911 0.00350 0.00936 0.00457 AFIX 13 H21 2 0.234756 0.510498 0.356529 11.00000 -1.20000 AFIX 0 C21 1 0.826888 0.808529 0.057367 11.00000 0.02581 0.02819 = 0.03692 0.00702 0.00943 0.00152 AFIX 13 H3 2 0.774787 0.897462 0.023196 11.00000 -1.20000 AFIX 0 C11 1 0.281540 0.143195 0.267409 11.00000 0.05745 0.09527 = 0.06507 -0.02587 0.02094 -0.03205 AFIX 137 H14 2 0.268564 0.115754 0.213194 11.00000 -1.50000 H12 2 0.149204 0.164788 0.281319 11.00000 -1.50000 H13 2 0.342774 0.055228 0.298047 11.00000 -1.50000 AFIX 0 C10 1 0.411716 0.288449 0.282378 11.00000 0.05138 0.05351 = 0.04164 0.00999 0.01400 -0.00253 AFIX 13 H23 2 0.351448 0.379906 0.251785 11.00000 -1.20000 AFIX 0 C23 1 0.899629 0.528063 0.075961 11.00000 0.03439 0.02719 = 0.03751 -0.00240 0.01036 0.00331 AFIX 23 H7 2 1.036920 0.487731 0.090604 11.00000 -1.20000 H4 2 0.811659 0.439663 0.056331 11.00000 -1.20000 AFIX 0 O8 4 0.539004 0.477872 0.388975 11.00000 0.08832 0.05727 = 0.07398 -0.01028 0.01532 -0.02422 O19 4 1.120178 0.694268 0.233892 11.00000 0.04617 0.05888 = 0.05053 0.00974 -0.01415 -0.01417 C25 1 0.669529 0.736290 0.105163 11.00000 0.02250 0.02516 = 0.02976 -0.00059 0.00590 -0.00006 C24 1 0.820476 0.611013 0.146017 11.00000 0.02659 0.02270 = 0.02903 -0.00060 0.00312 -0.00161 O12 4 0.613439 0.251652 0.262898 11.00000 0.04910 0.04067 = 0.04990 0.01622 0.00990 -0.00458 S13 5 0.669418 0.315407 0.184501 11.00000 0.04765 0.02472 = 0.04618 0.00108 0.01644 -0.00548 O14 4 0.494493 0.322609 0.128415 11.00000 0.06467 0.05323 = 0.03661 -0.00457 0.00788 -0.02791 C20 1 1.001323 0.854134 0.119968 11.00000 0.02818 0.02529 = 0.04619 0.00108 0.00804 -0.00346 AFIX 23 H8 2 1.129322 0.859791 0.099176 11.00000 -1.20000 H9 2 0.976151 0.956249 0.143838 11.00000 -1.20000 AFIX 0 C9 1 0.447512 0.328855 0.367346 11.00000 0.05744 0.04620 = 0.04615 0.00600 0.00390 -0.00391 AFIX 13 H22 2 0.485250 0.239043 0.403023 11.00000 -1.20000 AFIX 0 C26 1 0.485729 0.666220 0.054150 11.00000 0.02488 0.04188 = 0.03840 0.00065 0.00135 -0.00246 AFIX 137 H28 2 0.395202 0.619343 0.086398 11.00000 -1.50000 H26 2 0.529652 0.585053 0.020900 11.00000 -1.50000 H27 2 0.416053 0.749936 0.022880 11.00000 -1.50000 AFIX 0 C27 1 0.593407 0.853729 0.161404 11.00000 0.03387 0.02942 = 0.04844 -0.00607 0.01512 0.00289 AFIX 137 H25 2 0.528128 0.942928 0.132909 11.00000 -1.50000 H2 2 0.706302 0.891945 0.197549 11.00000 -1.50000 H24 2 0.497628 0.800616 0.189336 11.00000 -1.50000 REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_zzftry1_0m_a.res in P2(1) REM R1 = 0.0410 for 4591 Fo > 4sig(Fo) and 0.0466 for all 5054 data REM 238 parameters refined using 1 restraints END WGHT 0.0687 0.1535 REM Instructions for potential hydrogen bonds HTAB C16 O19 EQIV $1 x, y+1, z HTAB C20 O15_$1 REM Highest difference peak 0.472, deepest hole -0.201, 1-sigma level 0.040 Q1 1 0.4241 0.5323 0.3498 11.00000 0.05 0.47 Q2 1 0.3244 0.3874 0.3366 11.00000 0.05 0.38 Q3 1 0.4521 0.3964 0.4154 11.00000 0.05 0.29 Q4 1 0.8601 0.2399 0.2218 11.00000 0.05 0.23 Q5 1 0.2259 0.5473 0.4798 11.00000 0.05 0.21 ; _shelx_res_checksum 35729 _shelx_hkl_file ; 1 0 0 1030.20 21.20 1 0 0 1022.30 21.10 -1 0 0 995.20 21.20 -1 0 0 1028.20 21.00 -1 0 0 961.00 21.00 2 0 0 280.77 8.80 2 0 0 280.37 8.80 2 0 0 289.67 6.80 -2 0 0 301.57 8.90 -2 0 0 285.77 8.80 -2 0 0 292.97 8.60 -2 0 0 289.87 8.90 2 0 0 291.37 8.70 2 0 0 292.17 8.70 -3 0 0 11.80 2.10 -3 0 0 15.20 2.60 3 0 0 16.30 2.90 3 0 0 15.90 1.50 3 0 0 21.20 3.40 3 0 0 21.40 3.10 3 0 0 16.80 2.80 -3 0 0 10.90 2.30 -3 0 0 14.70 2.70 -4 0 0 140.99 7.50 -4 0 0 141.29 7.10 4 0 0 137.79 7.20 -4 0 0 132.19 7.40 4 0 0 127.19 7.30 4 0 0 138.79 4.60 4 0 0 139.19 7.50 -4 0 0 131.09 7.40 -5 0 0 36.30 4.80 5 0 0 44.10 6.00 5 0 0 40.10 4.90 5 0 0 47.80 5.00 -5 0 0 47.20 5.00 5 0 0 45.30 5.20 5 0 0 44.60 2.40 -5 0 0 47.70 5.10 -5 0 0 35.80 5.20 -6 0 0 220.08 12.20 6 0 0 241.18 12.30 6 0 0 232.28 12.40 6 0 0 226.98 12.20 -6 0 0 228.38 12.10 -6 0 0 244.78 11.50 6 0 0 242.28 11.90 -7 0 0 6.60 3.40 7 0 0 7.80 3.60 -7 0 0 6.70 3.40 7 0 0 5.30 3.20 -7 0 0 3.60 2.00 8 0 0 2.00 2.70 -8 0 0 4.30 2.50 8 0 0 2.70 2.90 -8 0 0 6.10 3.30 0 -1 0 0.10 0.20 0 -1 0 0.00 0.20 0 1 0 1.60 0.60 0 1 0 1.10 0.50 0 1 0 0.70 0.40 0 1 0 0.70 0.40 -1 -1 0 555.14 12.50 -1 -1 0 568.34 13.20 -1 -1 0 566.34 12.60 1 -1 0 549.95 12.10 1 -1 0 582.04 12.80 -1 -1 0 534.55 12.90 -1 -1 0 576.84 11.90 1 -1 0 569.24 11.90 1 -1 0 558.54 13.70 1 1 0 569.54 12.30 1 1 0 588.94 11.90 1 1 0 533.95 12.30 -1 1 0 570.04 12.00 -1 1 0 577.34 12.50 -1 1 0 542.55 12.60 1 1 0 554.74 12.90 1 1 0 553.64 13.20 -1 1 0 561.04 13.80 2 -1 0 198.68 7.50 2 -1 0 195.88 6.90 -2 -1 0 193.68 7.00 -2 -1 0 192.28 6.70 -2 -1 0 195.98 6.10 -2 -1 0 206.98 7.00 2 -1 0 195.68 6.40 2 -1 0 184.28 6.80 -2 1 0 190.28 7.50 -2 1 0 185.68 6.70 2 1 0 194.98 6.60 2 1 0 194.08 6.10 2 1 0 193.68 5.90 -2 1 0 191.58 6.70 -2 1 0 191.78 6.00 2 1 0 182.18 6.50 2 1 0 196.18 7.10 -3 -1 0 181.38 7.80 -3 -1 0 188.08 7.30 3 -1 0 192.88 8.40 -3 -1 0 183.88 7.80 -3 -1 0 170.08 8.90 3 -1 0 180.68 7.40 3 -1 0 203.38 9.60 3 1 0 181.48 6.40 3 1 0 180.28 7.60 3 1 0 194.38 7.00 3 1 0 183.98 7.60 -3 1 0 180.08 7.60 3 1 0 208.28 9.70 -3 1 0 191.58 7.90 -3 1 0 195.68 8.60 -3 1 0 193.48 7.10 4 -1 0 102.39 6.60 -4 -1 0 82.39 6.00 4 -1 0 81.89 6.10 -4 -1 0 79.59 5.80 4 -1 0 92.59 6.20 -4 -1 0 82.89 5.80 4 -1 0 84.89 5.70 -4 -1 0 83.99 5.60 4 1 0 94.59 5.50 4 1 0 86.79 6.10 -4 1 0 95.99 6.70 -4 1 0 79.59 5.70 4 1 0 89.99 5.90 4 1 0 83.89 4.40 -4 1 0 84.59 5.80 4 1 0 86.59 6.00 -4 1 0 90.49 5.40 5 -1 0 96.49 7.40 5 -1 0 85.49 6.80 -5 -1 0 93.39 7.20 5 -1 0 91.39 6.70 5 -1 0 90.89 7.10 -5 -1 0 84.49 6.40 -5 -1 0 83.29 6.90 -5 -1 0 92.09 6.80 5 1 0 80.19 6.60 -5 1 0 92.79 6.90 5 1 0 86.49 6.60 -5 1 0 94.19 6.90 5 1 0 85.59 6.80 -5 1 0 80.59 5.70 -5 1 0 83.49 7.10 5 1 0 83.29 4.50 5 1 0 91.89 6.10 -6 -1 0 -0.40 1.90 -6 -1 0 2.40 2.60 6 -1 0 2.10 2.20 6 -1 0 3.30 3.60 6 -1 0 3.80 3.10 6 -1 0 3.50 2.80 -6 -1 0 4.90 2.60 6 1 0 2.90 2.30 -6 1 0 1.30 4.20 -6 1 0 1.40 2.40 6 1 0 -1.20 1.40 -6 1 0 0.40 2.20 6 1 0 1.60 1.30 6 1 0 2.70 3.00 -6 1 0 2.40 2.00 6 1 0 2.40 2.50 -7 -1 0 -0.40 2.60 7 -1 0 4.10 3.00 -7 -1 0 4.90 3.20 7 -1 0 3.70 3.20 -7 -1 0 2.30 2.40 7 1 0 0.20 2.10 7 1 0 1.80 2.50 -7 1 0 1.50 2.10 -7 1 0 3.10 2.40 8 -1 0 14.60 4.50 -8 -1 0 21.40 5.00 8 -1 0 18.20 4.70 -8 -1 0 13.30 4.00 8 1 0 20.10 5.00 -8 1 0 29.80 6.70 8 1 0 17.30 4.20 -8 1 0 18.80 4.40 0 -2 0 4008.00 80.49 0 -2 0 4094.09 81.09 0 2 0 4122.69 80.69 -1 -2 0 4718.73 94.29 -1 -2 0 4795.32 93.79 1 -2 0 4774.12 93.09 1 -2 0 4736.83 92.39 -1 2 0 4699.03 94.89 1 2 0 4606.44 93.49 1 2 0 4826.72 94.39 2 -2 0 131.89 5.60 -2 -2 0 132.19 6.10 -2 -2 0 134.49 5.50 2 -2 0 137.09 5.00 2 -2 0 135.99 5.80 -2 -2 0 138.79 5.40 2 -2 0 141.89 6.90 -2 -2 0 133.49 5.70 -2 -2 0 135.39 5.80 -2 2 0 136.59 4.60 2 2 0 129.69 4.90 2 2 0 136.89 4.40 -2 2 0 140.29 5.10 -2 2 0 139.29 6.80 -2 2 0 130.29 5.30 2 2 0 136.19 4.80 2 2 0 138.99 5.90 -2 2 0 135.19 5.10 2 2 0 136.49 6.10 3 -2 0 835.32 20.50 3 -2 0 807.82 21.50 -3 -2 0 817.52 19.70 3 -2 0 815.32 17.70 -3 -2 0 821.12 22.10 3 -2 0 828.12 23.20 -3 -2 0 796.92 21.20 3 -2 0 825.82 21.80 3 2 0 868.71 19.30 3 2 0 839.52 22.30 3 2 0 843.62 20.70 -3 2 0 840.22 19.60 3 2 0 829.02 20.80 -3 2 0 873.21 21.40 -3 2 0 863.11 21.00 3 2 0 830.92 20.40 -3 2 0 827.72 23.30 -4 -2 0 201.88 13.00 -4 -2 0 179.48 8.80 4 -2 0 196.28 9.30 -4 -2 0 171.48 7.60 4 -2 0 180.38 9.10 -4 -2 0 189.98 9.00 4 -2 0 186.88 9.80 4 -2 0 171.88 8.10 4 2 0 184.18 7.20 4 2 0 175.38 8.20 -4 2 0 184.48 7.40 4 2 0 177.58 7.60 -4 2 0 173.18 9.70 4 2 0 177.38 8.10 -4 2 0 184.78 8.60 4 2 0 176.28 9.10 -4 2 0 185.38 8.50 5 -2 0 57.49 6.30 5 -2 0 60.79 6.30 5 -2 0 48.80 5.70 -5 -2 0 55.79 5.00 -5 -2 0 55.39 5.80 -5 -2 0 47.10 5.50 5 -2 0 53.39 5.20 -5 -2 0 53.09 5.80 5 2 0 49.20 5.10 -5 2 0 50.19 5.40 -5 2 0 48.80 4.60 5 2 0 52.19 4.30 5 2 0 49.60 5.30 5 2 0 52.59 4.40 -5 2 0 56.59 5.60 -5 2 0 50.69 6.10 6 -2 0 194.58 11.70 6 -2 0 204.18 11.10 -6 -2 0 184.78 11.10 6 -2 0 220.38 12.40 -6 -2 0 215.88 11.30 -6 -2 0 185.78 10.00 6 2 0 193.28 10.50 6 2 0 199.38 8.30 -6 2 0 181.18 10.80 -6 2 0 209.48 9.70 6 2 0 204.88 9.80 -6 2 0 206.88 10.80 -6 2 0 187.58 12.00 6 2 0 181.38 10.50 7 -2 0 3.30 3.30 7 -2 0 6.10 3.80 -7 -2 0 5.90 3.60 -7 -2 0 9.50 3.70 -7 -2 0 0.20 2.10 -7 2 0 5.60 2.50 7 2 0 4.90 2.90 7 2 0 6.20 3.00 -7 2 0 11.80 4.40 -8 -2 0 8.00 2.90 8 -2 0 3.70 3.70 8 -2 0 8.20 4.40 -8 -2 0 3.00 3.60 -8 2 0 5.80 2.40 8 2 0 8.00 3.40 8 2 0 10.00 3.30 -8 2 0 6.00 3.10 -8 2 0 8.50 3.40 0 -3 0 5.60 1.70 0 -3 0 2.80 1.30 0 -3 0 2.50 1.10 0 -3 0 2.60 1.10 0 -3 0 2.80 1.30 0 3 0 3.90 1.60 0 3 0 2.10 1.20 0 3 0 1.80 1.10 0 3 0 1.30 0.90 1 -3 0 2379.36 49.20 -1 -3 0 2371.16 49.00 -1 -3 0 2345.57 50.69 1 -3 0 2351.76 47.10 -1 -3 0 2406.36 49.10 1 -3 0 2410.66 49.70 -1 -3 0 2422.36 49.99 1 -3 0 2391.06 48.70 1 -3 0 2337.97 51.09 1 -3 0 2309.57 46.80 -1 -3 0 2366.36 46.10 1 -3 0 2313.07 48.80 -1 -3 0 2405.06 49.60 -1 -3 0 2320.67 46.00 1 3 0 2357.56 50.59 -1 3 0 2361.06 49.30 -1 3 0 2339.77 49.10 -1 3 0 2384.66 49.30 1 3 0 2304.47 49.00 1 3 0 2381.86 49.90 -2 -3 0 46.80 2.50 2 -3 0 47.60 4.70 2 -3 0 45.10 3.50 -2 -3 0 47.10 4.10 -2 -3 0 47.80 3.90 -2 -3 0 45.80 3.10 2 -3 0 42.70 3.20 -2 -3 0 48.10 3.30 -2 -3 0 48.60 4.10 2 -3 0 45.10 3.30 2 -3 0 48.90 2.90 -2 -3 0 50.19 3.40 -2 3 0 47.50 3.40 2 3 0 46.80 3.60 2 3 0 44.40 2.10 2 3 0 43.70 4.10 -2 3 0 43.10 2.60 -2 3 0 44.90 3.30 -2 3 0 41.80 2.80 2 3 0 40.90 2.10 2 3 0 46.20 4.00 -3 -3 0 346.97 12.00 -3 -3 0 354.56 13.90 3 -3 0 352.56 11.80 -3 -3 0 326.77 11.40 3 -3 0 316.37 9.30 -3 -3 0 336.07 11.30 3 -3 0 297.37 11.40 3 -3 0 338.87 13.50 -3 -3 0 318.77 9.30 -3 -3 0 353.86 12.50 3 -3 0 334.27 11.70 3 3 0 333.77 9.70 3 3 0 332.77 9.90 3 3 0 322.57 12.10 -3 3 0 341.07 10.70 3 3 0 341.27 11.90 -3 3 0 347.37 10.40 -3 3 0 348.17 9.70 -3 3 0 332.87 13.40 -3 3 0 334.47 10.50 4 -3 0 837.12 18.90 -4 -3 0 808.62 22.50 -4 -3 0 856.41 23.40 4 -3 0 810.02 25.40 -4 -3 0 820.22 24.00 4 -3 0 822.42 23.60 -4 -3 0 844.62 23.30 4 -3 0 832.32 28.40 -4 -3 0 780.72 20.40 4 -3 0 827.32 22.10 4 3 0 890.01 24.00 4 3 0 813.32 22.40 -4 3 0 855.21 21.90 -4 3 0 859.81 20.60 -4 3 0 841.42 21.10 4 3 0 815.42 24.20 4 3 0 837.52 20.00 4 3 0 789.82 21.00 -4 3 0 816.82 22.20 -4 3 0 851.31 26.00 -5 -3 0 131.09 7.90 5 -3 0 146.09 8.30 -5 -3 0 146.59 9.30 -5 -3 0 134.39 8.60 5 -3 0 149.09 9.50 -5 -3 0 127.69 8.10 -5 -3 0 128.29 8.80 5 -3 0 145.59 10.10 5 -3 0 149.79 9.50 -5 3 0 135.29 7.80 -5 3 0 133.69 8.20 -5 3 0 135.79 10.60 5 3 0 139.79 9.10 5 3 0 158.98 8.10 5 3 0 149.19 6.80 5 3 0 141.99 7.90 -5 3 0 158.08 7.20 5 3 0 151.18 8.00 -6 -3 0 5.10 3.50 6 -3 0 5.40 2.80 6 -3 0 4.30 3.70 -6 -3 0 4.00 2.70 -6 -3 0 3.10 2.20 -6 -3 0 2.90 2.50 6 -3 0 11.10 4.00 6 3 0 2.30 2.50 6 3 0 3.90 2.50 6 3 0 6.00 2.20 -6 3 0 1.80 2.60 -6 3 0 6.90 2.30 -6 3 0 3.60 1.90 6 3 0 0.50 2.10 -6 3 0 7.50 3.10 -7 -3 0 22.90 5.50 -7 -3 0 27.80 5.60 -7 -3 0 28.60 4.70 -7 -3 0 11.30 3.30 7 -3 0 20.50 5.30 7 -3 0 20.90 5.50 7 3 0 19.40 3.60 7 3 0 25.60 5.00 -7 3 0 23.00 3.80 -7 3 0 22.10 5.00 -7 3 0 21.70 4.00 -8 -3 0 9.70 4.30 8 -3 0 3.70 4.40 8 -3 0 9.00 4.80 -8 -3 0 2.00 3.20 -8 -3 0 5.00 3.30 -8 3 0 6.30 2.70 -8 3 0 4.60 2.80 8 3 0 5.00 2.70 -8 3 0 4.00 3.10 8 3 0 4.90 3.30 0 -4 0 425.66 12.40 0 -4 0 421.16 12.90 0 -4 0 440.96 14.40 0 -4 0 443.16 14.00 0 4 0 391.26 12.70 0 4 0 379.76 12.10 0 4 0 393.36 12.00 0 4 0 379.86 12.90 1 -4 0 745.03 18.90 1 -4 0 730.43 19.20 -1 -4 0 735.73 19.30 1 -4 0 742.53 20.40 -1 -4 0 721.43 19.80 -1 -4 0 757.82 19.00 1 -4 0 727.33 16.10 1 -4 0 751.32 20.00 1 -4 0 768.72 21.20 -1 -4 0 780.12 19.50 1 -4 0 729.53 16.40 -1 -4 0 730.53 20.80 1 4 0 760.72 19.20 -1 4 0 773.52 19.70 1 4 0 741.83 19.90 1 4 0 737.23 20.70 -1 4 0 761.72 19.70 -1 4 0 780.12 19.50 1 4 0 755.62 19.20 -2 -4 0 6.50 1.30 -2 -4 0 7.20 2.40 2 -4 0 7.20 1.90 -2 -4 0 8.90 2.40 2 -4 0 9.10 3.00 2 -4 0 11.80 2.30 2 -4 0 10.10 1.60 2 -4 0 7.30 1.90 -2 -4 0 9.20 2.10 -2 -4 0 7.40 1.70 -2 -4 0 4.30 1.80 -2 -4 0 8.90 1.80 2 4 0 8.70 2.20 -2 4 0 12.50 2.60 -2 4 0 9.00 1.10 -2 4 0 10.50 1.20 2 4 0 5.70 2.00 -2 4 0 8.10 2.00 2 4 0 5.60 1.70 3 -4 0 97.39 5.80 -3 -4 0 85.49 4.00 -3 -4 0 92.99 6.50 3 -4 0 91.69 4.90 -3 -4 0 92.99 6.30 3 -4 0 99.09 7.70 3 -4 0 95.19 5.90 -3 -4 0 76.79 5.70 3 -4 0 94.19 5.00 -3 -4 0 87.69 5.20 -3 -4 0 91.29 5.40 -3 -4 0 92.49 5.30 -3 4 0 86.19 4.50 3 4 0 85.99 5.50 3 4 0 82.19 6.00 -3 4 0 107.69 5.60 3 4 0 80.89 6.10 3 4 0 98.69 4.40 -3 4 0 95.99 4.30 -3 4 0 90.49 5.50 3 4 0 89.69 3.50 -3 4 0 91.29 7.10 -4 -4 0 17.90 3.10 -4 -4 0 18.40 3.60 -4 -4 0 14.90 3.40 4 -4 0 20.50 4.90 -4 -4 0 19.10 3.80 4 -4 0 18.60 4.20 -4 -4 0 24.90 4.30 -4 -4 0 18.90 2.70 4 -4 0 16.30 2.90 4 -4 0 19.30 2.60 4 -4 0 13.80 3.20 -4 4 0 19.60 3.40 4 4 0 15.20 3.40 4 4 0 17.10 2.80 -4 4 0 15.00 2.90 -4 4 0 20.00 3.30 -4 4 0 8.70 2.90 4 4 0 22.00 4.50 4 4 0 23.10 3.00 -4 4 0 24.20 3.60 4 4 0 14.80 3.00 -5 -4 0 6.00 2.00 5 -4 0 4.10 2.80 5 -4 0 5.60 3.00 -5 -4 0 6.50 3.30 -5 -4 0 -0.60 1.90 5 -4 0 -0.70 2.50 5 -4 0 4.30 2.50 -5 -4 0 2.40 2.40 -5 4 0 3.90 2.10 -5 4 0 5.40 2.10 5 4 0 1.40 1.80 -5 4 0 3.00 2.30 5 4 0 0.80 2.00 -5 4 0 2.10 2.50 5 4 0 1.20 2.20 5 4 0 4.50 2.10 -5 4 0 2.60 2.10 -6 -4 0 33.40 5.20 -6 -4 0 24.10 3.70 -6 -4 0 29.20 5.70 -6 -4 0 43.20 7.00 6 -4 0 26.70 5.50 6 -4 0 21.20 5.00 6 -4 0 26.80 4.60 -6 4 0 32.30 4.70 6 4 0 37.20 5.50 6 4 0 29.80 4.50 -6 4 0 32.20 4.10 -6 4 0 31.70 5.10 6 4 0 32.20 4.70 -6 4 0 39.20 5.60 -7 -4 0 5.10 3.30 -7 -4 0 1.40 2.30 -7 -4 0 4.70 3.40 7 -4 0 4.90 4.70 7 -4 0 2.60 5.30 -7 4 0 2.20 2.20 -7 4 0 7.60 3.30 7 4 0 4.70 2.50 -7 4 0 3.90 2.20 7 4 0 2.60 2.30 7 4 0 5.00 3.10 -7 4 0 4.80 2.50 -8 -4 0 25.50 4.30 -8 -4 0 35.00 7.30 -8 -4 0 24.60 4.80 8 -4 0 33.10 7.50 8 -4 0 30.50 6.80 -8 -4 0 36.00 6.90 -8 4 0 29.50 5.80 -8 4 0 23.30 4.40 -8 4 0 27.90 4.60 8 4 0 24.40 4.70 -8 4 0 31.90 5.10 0 -5 0 4.50 2.00 0 -5 0 4.90 2.10 0 -5 0 5.80 1.80 0 -5 0 4.10 1.70 0 -5 0 2.30 1.80 0 5 0 8.60 2.40 0 5 0 5.80 2.20 0 5 0 6.00 2.20 0 5 0 5.20 2.10 1 -5 0 40.60 2.20 1 -5 0 40.20 2.40 1 -5 0 41.20 3.90 -1 -5 0 48.00 3.90 -1 -5 0 46.80 4.30 1 -5 0 40.80 4.70 1 -5 0 42.40 3.80 -1 -5 0 34.10 4.20 1 -5 0 43.50 3.90 -1 -5 0 44.20 3.90 1 -5 0 51.29 4.60 -1 -5 0 47.90 4.20 1 5 0 41.20 4.00 -1 5 0 35.80 4.10 -1 5 0 37.70 3.90 -1 5 0 37.80 4.20 1 5 0 37.90 3.90 1 5 0 36.50 4.40 1 5 0 49.80 4.60 2 -5 0 612.44 18.00 2 -5 0 621.14 18.10 -2 -5 0 607.64 14.90 -2 -5 0 594.14 17.40 2 -5 0 609.74 16.10 -2 -5 0 628.54 18.70 2 -5 0 596.74 15.80 2 -5 0 620.24 20.60 -2 -5 0 607.74 18.70 -2 -5 0 607.84 19.50 -2 -5 0 598.04 14.90 2 5 0 588.44 19.80 -2 5 0 596.54 17.70 2 5 0 614.04 17.90 -3 -5 0 133.39 5.20 3 -5 0 134.79 7.10 3 -5 0 130.89 6.90 -3 -5 0 129.09 7.00 3 -5 0 127.79 6.00 -3 -5 0 140.89 8.20 -3 -5 0 136.59 8.40 -3 -5 0 133.69 6.50 3 -5 0 141.39 9.80 -3 -5 0 135.89 8.50 -3 -5 0 133.39 6.70 3 -5 0 129.89 7.10 -3 5 0 134.79 4.40 3 5 0 138.89 8.00 -3 5 0 142.29 7.40 -3 5 0 131.49 4.60 -3 5 0 129.49 7.30 3 5 0 130.19 7.50 3 5 0 134.19 8.50 -4 -5 0 500.95 18.00 4 -5 0 547.85 18.10 -4 -5 0 538.95 19.20 -4 -5 0 516.25 16.90 4 -5 0 535.65 21.00 -4 -5 0 509.45 13.60 -4 -5 0 497.95 16.10 4 -5 0 509.75 15.10 4 -5 0 532.15 17.70 4 -5 0 512.35 15.90 -4 -5 0 523.15 17.00 4 5 0 523.05 17.30 4 5 0 484.95 22.10 -4 5 0 512.65 16.80 -4 5 0 513.75 14.40 4 5 0 543.25 18.80 -4 5 0 531.35 18.60 -4 5 0 509.85 13.80 4 5 0 508.55 11.90 -5 -5 0 34.10 5.30 -5 -5 0 33.10 5.60 -5 -5 0 34.00 5.40 5 -5 0 33.70 5.70 5 -5 0 29.90 4.50 -5 -5 0 30.60 5.20 -5 -5 0 35.70 3.30 5 -5 0 31.60 5.50 5 -5 0 35.40 7.20 -5 -5 0 39.10 5.00 5 5 0 36.40 3.30 -5 5 0 35.60 4.70 -5 5 0 39.50 5.10 5 5 0 38.00 5.70 5 5 0 36.10 5.40 -5 5 0 33.50 4.10 5 5 0 34.10 3.20 -5 5 0 33.40 3.70 -6 -5 0 -2.10 1.90 -6 -5 0 -0.80 2.50 6 -5 0 0.80 2.70 -6 -5 0 -1.30 2.30 6 -5 0 3.10 3.20 -6 -5 0 -0.50 1.50 6 5 0 6.90 2.90 -6 5 0 4.30 2.40 6 5 0 4.30 1.90 -6 5 0 -3.80 2.10 -6 5 0 1.10 2.00 6 5 0 -0.60 1.40 -6 5 0 1.50 2.20 6 5 0 -0.30 2.10 -7 -5 0 12.00 2.80 7 -5 0 22.60 5.30 7 -5 0 15.60 5.30 -7 -5 0 14.40 4.30 -7 -5 0 13.80 3.40 -7 -5 0 15.10 4.80 -7 5 0 22.20 4.50 7 5 0 14.30 6.10 -7 5 0 15.80 3.80 7 5 0 16.90 4.20 7 5 0 18.90 3.60 7 5 0 17.30 3.70 -7 5 0 21.20 4.00 -8 -5 0 53.49 8.80 8 -5 0 42.10 7.60 8 -5 0 41.20 7.90 -8 -5 0 48.00 8.20 8 5 0 42.50 7.10 -8 5 0 45.90 5.60 8 5 0 40.10 4.90 -8 5 0 39.80 5.80 -8 5 0 49.99 5.80 0 -6 0 814.72 23.00 0 -6 0 810.12 22.60 0 -6 0 815.22 23.50 0 -6 0 792.22 24.40 0 -6 0 819.72 22.50 0 6 0 843.62 23.80 0 6 0 793.82 22.60 0 6 0 820.62 24.10 0 6 0 823.22 22.50 -1 -6 0 385.76 13.50 -1 -6 0 392.96 13.40 -1 -6 0 348.27 13.70 1 -6 0 373.16 9.70 1 -6 0 373.56 13.10 1 -6 0 371.46 14.60 1 -6 0 370.26 13.50 1 -6 0 378.66 15.10 -1 -6 0 391.26 15.30 1 -6 0 370.56 9.30 1 -6 0 372.46 13.10 -1 -6 0 381.46 13.50 -1 -6 0 379.16 13.20 -1 6 0 390.16 14.30 1 6 0 379.46 15.10 -1 6 0 369.46 13.60 1 6 0 351.46 14.00 -1 6 0 370.26 14.00 1 6 0 372.16 13.40 -2 -6 0 132.09 8.80 2 -6 0 144.09 6.30 2 -6 0 144.89 6.40 2 -6 0 154.78 8.60 -2 -6 0 151.58 8.60 -2 -6 0 135.99 5.50 -2 -6 0 133.49 8.30 2 -6 0 133.29 7.80 -2 -6 0 129.89 5.40 2 -6 0 139.29 5.80 2 -6 0 148.09 9.70 -2 -6 0 145.29 7.90 -2 6 0 119.29 7.50 2 6 0 133.09 7.80 2 6 0 141.29 9.10 -2 6 0 133.39 7.90 -3 -6 0 17.40 2.40 3 -6 0 15.70 3.20 -3 -6 0 20.90 3.80 3 -6 0 21.00 4.80 3 -6 0 16.40 3.30 3 -6 0 13.70 2.50 -3 -6 0 19.50 4.30 3 -6 0 22.00 3.90 -3 -6 0 17.60 3.10 -3 -6 0 10.60 3.40 -3 -6 0 14.90 3.40 -3 -6 0 18.90 3.20 3 -6 0 19.70 3.60 3 6 0 22.10 4.30 -3 6 0 14.70 3.60 -3 6 0 14.60 3.40 3 6 0 18.70 4.40 4 -6 0 26.30 3.90 -4 -6 0 31.70 5.50 -4 -6 0 28.40 4.20 -4 -6 0 28.60 2.70 4 -6 0 32.40 6.10 -4 -6 0 36.70 6.10 4 -6 0 38.10 5.70 4 -6 0 31.90 4.00 4 -6 0 41.20 5.90 -4 -6 0 36.00 4.90 -4 -6 0 29.50 4.60 4 6 0 27.50 4.40 -4 6 0 34.30 5.00 -4 6 0 28.00 4.20 -4 6 0 30.60 2.20 -4 6 0 28.10 2.40 4 6 0 33.40 6.10 -5 -6 0 69.09 4.00 5 -6 0 55.79 5.60 5 -6 0 70.89 7.40 -5 -6 0 69.59 7.50 -5 -6 0 61.69 6.30 -5 -6 0 74.69 6.90 5 -6 0 73.69 8.90 -5 -6 0 70.09 6.00 -5 6 0 67.09 4.30 5 6 0 73.29 7.00 -5 6 0 69.99 6.10 -5 6 0 64.79 4.50 -5 6 0 65.29 6.20 5 6 0 74.99 7.40 -6 -6 0 22.30 6.30 6 -6 0 32.00 6.20 6 -6 0 24.30 6.90 -6 -6 0 23.50 5.00 -6 6 0 23.10 4.30 -6 6 0 20.20 4.10 6 6 0 21.80 5.00 6 6 0 21.40 2.20 -6 6 0 17.90 3.50 6 6 0 18.90 4.50 -6 6 0 19.30 3.40 6 6 0 21.60 2.30 -7 -6 0 4.40 3.50 7 -6 0 0.60 3.60 -7 -6 0 2.50 3.10 7 -6 0 1.40 3.30 -7 6 0 4.80 3.00 -7 6 0 -0.20 3.30 -7 6 0 4.90 2.20 7 6 0 9.80 4.00 -7 6 0 1.80 2.30 0 -7 0 3.70 2.40 0 -7 0 2.50 3.30 0 -7 0 4.00 2.40 0 -7 0 1.90 2.10 0 -7 0 5.40 2.70 0 -7 0 6.60 2.30 0 7 0 4.40 2.20 0 7 0 5.00 2.50 0 7 0 1.80 2.30 1 -7 0 85.99 7.70 -1 -7 0 70.79 5.80 -1 -7 0 64.29 6.00 1 -7 0 73.09 3.70 1 -7 0 68.59 6.60 -1 -7 0 73.19 6.20 -1 -7 0 68.09 5.90 1 -7 0 70.99 3.50 1 7 0 63.19 6.80 -1 7 0 74.39 6.70 -1 7 0 82.59 6.90 -1 7 0 71.59 6.30 1 7 0 78.79 6.50 1 7 0 70.49 6.70 -2 -7 0 366.96 14.60 2 -7 0 342.07 10.60 2 -7 0 377.16 16.70 2 -7 0 344.57 11.30 -2 -7 0 341.57 12.40 -2 -7 0 328.07 9.70 -2 -7 0 335.07 13.50 2 -7 0 338.87 11.10 -2 -7 0 344.97 9.90 2 -7 0 336.77 14.40 2 7 0 336.97 13.80 -2 7 0 326.17 13.80 -2 7 0 339.77 14.20 2 7 0 330.17 15.40 3 -7 0 6.60 3.70 3 -7 0 7.80 2.20 3 -7 0 8.60 3.00 -3 -7 0 4.00 2.90 -3 -7 0 7.70 1.90 -3 -7 0 8.70 2.40 3 -7 0 10.60 3.30 3 -7 0 7.70 3.00 -3 -7 0 5.70 2.60 -3 -7 0 6.40 2.20 -3 -7 0 9.10 2.60 -3 7 0 11.20 3.40 3 7 0 7.80 3.30 -3 7 0 8.50 3.00 3 7 0 7.30 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315.37 10.30 1 3 -9 313.17 10.30 -1 3 9 307.07 9.10 0 -3 -9 64.39 3.90 0 -3 9 67.69 4.80 0 -3 9 54.79 3.70 0 -3 9 69.49 4.70 0 3 9 68.59 4.30 0 3 9 64.99 3.20 0 3 9 62.19 3.70 0 3 -9 67.99 4.90 0 3 9 67.99 4.60 0 3 -9 66.99 4.00 -1 -3 -9 181.48 7.00 -1 -3 -9 176.18 8.70 1 -3 9 174.58 7.20 1 -3 9 173.38 8.50 1 -3 9 175.98 7.80 -1 -3 -9 174.58 7.50 1 -3 9 178.68 7.30 -1 -3 -9 183.68 6.00 -1 3 -9 171.48 6.70 1 3 9 181.18 6.70 -1 3 -9 174.68 7.70 1 3 9 178.98 7.00 1 3 9 181.28 8.10 -1 3 -9 169.78 8.80 1 3 9 172.78 7.00 1 3 9 180.28 7.00 -2 -3 -9 58.09 3.90 -2 -3 -9 54.19 4.30 2 -3 9 52.09 4.20 -2 -3 -9 58.99 4.70 2 -3 9 54.39 4.50 2 -3 9 60.99 5.10 2 -3 9 54.49 5.60 -2 -3 -9 53.29 5.20 2 -3 9 53.39 3.80 -2 3 -9 52.49 4.60 -2 3 -9 49.30 4.60 2 3 9 57.59 4.60 -2 3 -9 50.59 5.40 2 3 9 54.59 3.30 2 3 9 50.49 4.30 2 3 9 56.99 4.10 3 -3 9 665.53 26.90 -3 -3 -9 716.13 19.00 3 -3 9 652.93 19.90 3 -3 9 696.73 20.90 3 -3 9 690.83 16.90 3 -3 9 697.83 22.70 -3 -3 -9 702.03 19.70 -3 -3 -9 664.63 21.40 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22.90 6.50 -7 -4 9 25.10 6.00 7 -4 -9 12.40 3.50 -7 -4 9 23.00 5.60 7 4 -9 24.00 5.50 7 4 -9 25.70 5.30 7 4 -9 27.10 4.10 -7 4 9 27.60 5.50 -7 4 9 21.90 3.50 6 -4 -9 1.40 2.10 -6 -4 9 0.80 2.00 6 -4 -9 1.00 3.20 6 -4 -9 1.70 1.80 6 -4 -9 -0.70 2.20 -6 -4 9 0.90 2.90 6 4 -9 3.10 2.60 6 4 -9 1.00 1.50 -6 4 9 2.60 2.10 -6 4 9 3.20 2.50 6 4 -9 -1.40 2.00 5 -4 -9 32.40 6.20 5 -4 -9 19.30 4.90 -5 -4 9 27.30 4.90 5 -4 -9 28.70 4.30 -5 -4 9 29.90 6.10 -5 4 9 27.30 2.60 -5 4 9 31.50 5.30 -5 4 9 26.50 4.00 5 4 -9 27.10 3.80 5 4 -9 29.70 5.80 5 4 -9 24.50 3.00 5 4 -9 34.00 5.20 -4 -4 9 512.75 17.80 4 -4 -9 504.95 17.30 4 -4 -9 451.85 20.20 4 -4 -9 504.35 17.80 4 -4 -9 509.75 15.80 -4 -4 9 489.25 19.20 4 4 -9 507.45 19.50 4 4 -9 482.65 13.20 -4 4 9 501.85 11.60 -4 4 9 510.65 16.80 4 4 -9 469.65 17.70 4 4 -9 516.35 18.60 4 4 -9 494.55 14.70 -4 4 9 487.35 14.10 3 -4 -9 14.30 3.20 -3 -4 9 11.70 3.40 3 -4 -9 15.10 3.00 3 -4 -9 21.80 4.00 3 -4 -9 20.70 2.60 -3 -4 9 18.60 3.30 -3 -4 9 22.10 4.10 -3 4 9 20.50 2.50 -3 4 9 19.70 3.60 3 4 -9 22.20 3.00 3 4 -9 16.40 3.40 3 4 -9 12.70 2.90 2 -4 -9 9.10 2.20 -2 -4 9 8.30 1.80 -2 -4 9 6.10 2.20 2 -4 -9 7.50 2.20 -2 -4 9 5.30 1.90 2 -4 -9 6.70 2.20 2 -4 -9 7.80 2.30 -2 4 9 11.70 2.60 2 4 -9 6.20 2.40 -2 4 9 8.80 1.70 2 4 -9 8.40 2.40 2 4 -9 10.50 2.00 2 4 -9 8.80 1.90 1 -4 -9 86.29 4.60 1 -4 -9 76.09 4.70 -1 -4 9 83.89 4.50 -1 -4 9 88.09 5.20 1 -4 -9 81.19 5.10 -1 -4 9 88.99 4.80 -1 -4 9 83.99 4.50 1 -4 -9 79.19 5.30 1 4 -9 77.49 4.60 -1 4 9 77.59 3.80 -1 4 9 76.79 4.50 1 4 -9 85.29 4.40 -1 4 9 76.09 5.30 1 4 -9 81.79 6.70 1 4 -9 78.89 4.90 0 -4 -9 33.30 3.20 0 -4 9 36.80 3.50 0 -4 9 35.40 3.60 0 -4 9 29.30 3.50 0 -4 9 31.50 3.80 0 -4 -9 35.90 3.00 0 -4 9 31.30 2.90 0 4 -9 28.40 2.90 0 4 -9 29.10 3.90 0 4 9 30.90 2.20 0 4 -9 31.10 2.90 0 4 9 32.30 2.60 0 4 9 33.80 3.50 0 4 9 36.10 4.10 0 4 9 31.90 2.90 0 4 -9 31.40 4.30 1 -4 9 211.08 8.70 -1 -4 -9 198.58 7.50 -1 -4 -9 195.08 6.40 -1 -4 -9 197.18 9.60 -1 -4 -9 197.68 8.10 1 -4 9 207.68 9.60 1 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52.99 6.30 -4 4 -9 59.19 6.00 4 4 9 49.70 5.20 4 4 9 38.50 5.60 -4 4 -9 53.49 4.80 -4 4 -9 52.09 4.10 5 -4 9 18.20 4.80 -5 -4 -9 12.40 3.50 -5 -4 -9 16.30 3.70 5 -4 9 17.70 5.30 5 4 9 14.40 3.30 5 4 9 19.10 4.00 -5 4 -9 12.90 3.40 -6 -4 -9 3.60 3.10 -6 -4 -9 5.30 3.60 -6 -4 -9 2.40 2.70 6 -4 9 0.70 3.20 6 -4 9 7.00 3.70 -6 4 -9 4.80 2.90 6 4 9 5.00 2.70 6 4 9 4.80 3.80 7 -4 9 6.50 4.60 7 -4 9 9.80 4.70 -7 -4 -9 11.20 4.00 -7 -4 -9 8.50 3.80 -7 4 -9 8.70 3.30 7 -5 -9 12.30 5.10 -7 -5 9 3.30 3.30 -7 -5 9 13.80 5.00 7 -5 -9 4.00 4.70 7 -5 -9 2.30 2.50 7 -5 -9 5.50 4.10 -7 5 9 10.40 3.60 7 5 -9 10.60 3.60 7 5 -9 4.70 2.30 7 5 -9 0.70 4.10 7 5 -9 3.50 3.10 6 -5 -9 11.60 4.20 6 -5 -9 2.50 3.60 -6 -5 9 3.90 3.40 -6 -5 9 5.60 2.90 6 -5 -9 7.70 2.40 -6 5 9 8.90 3.00 6 5 -9 6.40 2.90 6 5 -9 8.50 2.40 6 5 -9 6.70 3.30 -6 5 9 6.10 2.30 6 5 -9 8.00 2.60 5 -5 -9 1.90 1.50 -5 -5 9 8.70 3.40 -5 -5 9 2.00 2.60 5 -5 -9 1.50 2.80 5 -5 -9 -4.30 1.80 5 -5 -9 -0.40 2.80 5 5 -9 1.90 1.60 5 5 -9 2.10 2.90 5 5 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25.60 6.60 7 -6 -9 40.20 9.20 7 -6 -9 31.50 6.90 7 -6 -9 13.70 4.80 -7 -6 9 26.20 6.10 -7 6 9 31.70 5.60 7 6 -9 33.70 4.00 -7 6 9 30.70 5.30 -7 6 9 33.80 5.20 7 6 -9 19.80 6.40 7 6 -9 27.90 4.60 -6 -6 9 21.70 5.50 -6 -6 9 11.70 4.60 6 -6 -9 15.90 4.00 6 -6 -9 13.90 2.60 6 -6 -9 25.80 6.10 6 -6 -9 18.20 5.60 6 6 -9 20.30 3.70 6 6 -9 18.00 6.00 -6 6 9 18.60 3.80 -6 6 9 15.60 3.80 6 6 -9 17.40 3.00 -6 6 9 18.80 3.10 -5 -6 9 8.30 3.30 5 -6 -9 6.30 3.70 5 -6 -9 0.50 2.40 5 -6 -9 4.40 3.30 -5 -6 9 8.40 4.00 5 6 -9 7.40 3.60 -5 6 9 3.40 2.60 5 6 -9 6.50 1.80 5 6 -9 7.00 1.90 -5 6 9 5.20 1.60 -5 6 9 5.70 2.20 5 6 -9 6.30 2.40 -4 -6 9 59.09 8.20 4 -6 -9 47.80 8.40 4 -6 -9 48.40 6.40 4 -6 -9 51.69 5.40 -4 -6 9 44.80 5.50 -4 -6 9 46.50 5.00 4 -6 -9 40.30 5.10 4 -6 -9 46.20 5.60 -4 6 9 42.70 3.40 -4 6 9 42.40 2.80 4 6 -9 45.80 7.70 4 6 -9 49.10 5.80 -4 6 9 47.40 5.50 3 -6 -9 78.69 6.30 3 -6 -9 79.39 6.20 -3 -6 9 74.99 7.70 -3 -6 9 77.39 5.40 -3 -6 9 68.99 5.90 3 -6 -9 72.89 6.80 3 -6 -9 65.79 5.80 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-3 4 -10 84.69 8.10 4 -4 10 50.49 7.70 -4 -4 -10 57.19 5.40 -4 -4 -10 50.59 6.20 -4 -4 -10 45.30 7.10 -4 -4 -10 68.99 6.10 4 -4 10 55.49 6.40 -4 4 -10 57.59 6.20 4 4 10 59.39 5.50 -4 4 -10 50.89 4.90 -4 4 -10 55.09 4.40 4 4 10 48.70 5.90 5 -4 10 3.10 3.30 5 -4 10 2.40 4.80 -5 -4 -10 4.20 3.00 -5 -4 -10 2.70 2.40 -5 -4 -10 0.10 2.90 5 4 10 1.10 3.00 -5 4 -10 2.60 2.30 5 4 10 -2.00 1.80 -6 -4 -10 2.40 3.40 -6 -4 -10 15.70 4.30 6 -4 10 8.90 4.30 6 -4 10 7.00 3.90 -6 -4 -10 8.70 3.40 6 4 10 9.10 3.40 -6 4 -10 9.30 3.40 7 -5 -10 38.70 8.00 7 -5 -10 19.10 3.70 -7 -5 10 25.80 6.40 7 -5 -10 33.90 7.00 -7 -5 10 35.00 6.60 7 -5 -10 22.70 4.40 7 5 -10 28.40 4.10 7 5 -10 18.80 4.20 7 5 -10 37.50 5.80 -7 5 10 22.00 4.80 7 5 -10 24.20 6.00 -6 -5 10 21.40 5.80 6 -5 -10 12.10 2.70 -6 -5 10 16.80 4.50 6 -5 -10 17.70 5.30 6 -5 -10 15.40 5.80 6 5 -10 16.80 3.30 6 5 -10 14.40 4.50 -6 5 10 15.30 3.80 -6 5 10 15.50 3.10 6 5 -10 15.10 3.20 6 5 -10 22.30 4.50 5 -5 -10 20.70 5.00 -5 -5 10 10.70 3.70 -5 -5 10 15.20 4.20 5 -5 -10 7.40 3.90 5 -5 -10 9.60 2.80 5 5 -10 9.80 3.00 5 5 -10 13.90 2.50 -5 5 10 19.20 3.10 -5 5 10 14.20 3.60 5 5 -10 15.60 4.80 4 -5 -10 18.30 4.20 4 -5 -10 10.00 4.10 -4 -5 10 16.60 3.50 4 -5 -10 17.40 3.70 4 -5 -10 17.70 4.10 -4 -5 10 13.70 4.40 -4 -5 10 18.70 4.10 -4 5 10 16.00 2.50 4 5 -10 13.40 2.50 -4 5 10 15.50 3.40 4 5 -10 14.20 2.50 4 5 -10 16.10 3.30 4 5 -10 12.30 4.20 4 5 -10 20.00 4.20 3 -5 -10 285.27 12.00 -3 -5 10 270.47 10.60 3 -5 -10 278.17 9.80 3 -5 -10 282.67 11.40 -3 -5 10 297.27 12.20 3 -5 -10 279.27 11.70 -3 -5 10 269.17 13.80 -3 5 10 268.17 11.90 3 5 -10 270.57 14.20 -3 5 10 281.27 8.60 3 5 -10 272.27 9.10 3 5 -10 276.07 12.30 3 5 -10 286.87 10.20 -3 5 10 272.47 10.20 -2 -5 10 133.99 6.60 2 -5 -10 128.99 7.20 -2 -5 10 141.79 7.60 2 -5 -10 135.09 7.10 2 -5 -10 132.99 7.10 -2 -5 10 127.19 6.90 -2 5 10 127.19 7.70 2 5 -10 120.59 9.30 -2 5 10 129.09 5.90 2 5 -10 134.69 5.60 2 5 -10 137.19 8.50 -2 5 10 134.29 5.00 2 5 -10 128.99 6.10 2 5 -10 137.79 5.90 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1 -4 14 36.10 5.20 -1 4 -14 38.90 4.70 1 4 14 35.30 3.80 1 4 14 40.30 4.40 1 4 14 36.40 4.00 -1 4 -14 35.80 4.30 -1 4 -14 48.80 7.00 1 4 14 36.70 4.30 1 4 14 30.00 4.90 2 -4 14 51.29 6.90 2 -4 14 33.10 5.40 -2 -4 -14 49.70 5.10 2 -4 14 43.20 4.40 2 4 14 43.80 4.70 2 4 14 35.40 3.50 -2 4 -14 46.20 5.30 -2 4 -14 43.20 4.70 2 4 14 42.70 4.80 2 4 14 48.10 4.90 2 4 14 31.90 5.00 3 -4 14 8.80 3.50 3 -4 14 2.20 2.00 3 -4 14 8.80 3.60 -3 -4 -14 4.10 2.50 3 4 14 8.10 3.10 -3 4 -14 8.70 2.90 3 4 14 3.90 2.40 3 4 14 5.60 3.00 3 4 14 1.90 2.40 4 -4 14 2.30 3.10 4 -4 14 0.00 2.60 -4 -4 -14 5.90 2.90 -4 -4 -14 0.40 1.90 4 4 14 6.70 3.00 -4 4 -14 2.80 2.30 4 4 14 5.10 3.10 4 4 14 3.00 3.20 -4 4 -14 4.70 2.60 -5 -4 -14 4.60 2.80 -5 -4 -14 4.00 3.00 5 -4 14 1.90 3.60 5 -4 14 3.40 3.90 5 4 14 2.80 2.60 -5 4 -14 2.60 1.80 -5 4 -14 6.00 2.80 -6 -5 14 12.10 4.90 6 -5 -14 14.10 4.70 -6 -5 14 20.40 5.30 6 -5 -14 9.00 4.80 6 5 -14 13.60 5.80 6 5 -14 11.80 4.20 6 5 -14 8.00 3.40 -6 5 14 14.60 4.40 -5 -5 14 79.89 8.20 5 -5 -14 91.69 11.00 5 -5 -14 73.49 8.20 5 -5 -14 59.89 5.80 -5 -5 14 91.49 9.40 -5 5 14 77.19 5.30 5 5 -14 80.99 9.40 5 5 -14 78.89 6.60 -5 5 14 86.99 7.50 5 5 -14 79.39 7.10 4 -5 -14 31.90 4.50 4 -5 -14 25.50 5.50 -4 -5 14 25.40 5.50 4 -5 -14 29.70 2.60 -4 -5 14 37.10 6.40 4 5 -14 39.80 5.60 -4 5 14 28.90 3.30 4 5 -14 25.60 3.80 4 5 -14 31.90 5.20 -4 5 14 32.00 5.30 3 -5 -14 34.70 4.30 3 -5 -14 50.19 5.70 -3 -5 14 51.89 6.00 -3 -5 14 60.79 8.50 3 -5 -14 41.50 4.00 3 5 -14 48.50 5.20 -3 5 14 40.80 4.90 -3 5 14 40.50 3.60 3 5 -14 41.80 4.30 3 5 -14 50.19 6.70 3 5 -14 44.00 3.60 -2 -5 14 102.19 7.60 -2 -5 14 94.69 4.60 2 -5 -14 107.39 7.40 2 -5 -14 88.59 6.40 -2 5 14 99.89 5.40 2 5 -14 106.69 7.00 2 5 -14 93.99 7.70 -2 5 14 114.59 7.00 2 5 -14 95.29 6.40 2 5 -14 100.99 6.10 -2 5 14 99.39 6.90 -2 5 14 98.99 7.40 1 -5 -14 26.30 4.30 -1 -5 14 27.70 3.60 -1 -5 14 25.80 4.90 1 -5 -14 23.80 4.40 1 -5 -14 19.50 3.60 -1 5 14 26.10 4.10 1 5 -14 22.80 4.40 -1 5 14 22.70 4.00 1 5 -14 24.80 4.00 -1 5 14 26.80 3.10 1 5 -14 29.40 4.30 1 5 -14 23.00 4.20 -1 5 14 22.20 4.30 0 -5 14 6.20 2.90 0 -5 14 9.10 2.60 0 -5 -14 11.30 3.00 0 -5 -14 4.00 2.30 0 -5 14 7.90 2.90 0 -5 14 5.90 2.60 0 5 14 7.30 3.10 0 5 -14 10.00 2.80 0 5 -14 7.70 2.80 0 5 -14 6.70 2.50 0 5 -14 3.80 2.60 0 5 14 8.60 2.30 0 5 14 5.20 2.40 0 5 14 9.60 2.60 1 -5 14 143.89 9.60 1 -5 14 134.09 8.30 -1 -5 -14 142.09 7.60 1 -5 14 140.49 8.90 1 5 14 138.99 7.00 -1 5 -14 140.79 10.10 -1 5 -14 141.29 7.50 -1 5 -14 132.19 7.80 1 5 14 137.29 7.50 1 5 14 128.89 8.70 1 5 14 127.59 8.80 2 -5 14 35.80 5.70 2 -5 14 35.70 4.90 2 -5 14 44.40 6.70 -2 -5 -14 39.90 4.70 -2 5 -14 37.70 4.30 2 5 14 41.00 4.20 -2 5 -14 42.40 5.70 2 5 14 43.50 6.80 2 5 14 36.00 4.50 2 5 14 41.20 4.30 -2 5 -14 37.80 5.70 2 5 14 44.30 4.40 3 -5 14 -2.00 2.20 3 -5 14 0.50 2.80 -3 -5 -14 0.80 1.70 -3 -5 -14 5.10 2.50 3 -5 14 8.40 3.40 3 5 14 3.90 3.00 -3 5 -14 3.60 2.90 -3 5 -14 4.70 2.40 3 5 14 4.00 2.30 -3 5 -14 5.00 2.80 3 5 14 5.80 3.70 3 5 14 6.40 2.60 4 -5 14 28.30 5.80 4 -5 14 23.10 5.90 -4 -5 -14 27.60 4.30 -4 -5 -14 35.00 8.70 4 5 14 29.20 6.20 4 5 14 28.80 4.30 4 5 14 32.50 4.70 -4 5 -14 24.60 4.20 -4 5 -14 32.70 4.50 -5 -5 -14 9.90 3.70 5 -5 14 6.80 4.40 -5 -5 -14 1.10 2.70 5 -5 14 2.30 3.50 -5 5 -14 3.20 1.70 5 5 14 14.20 3.50 5 5 14 0.80 3.30 -5 5 -14 8.80 3.30 5 5 14 11.10 4.50 6 -6 -14 11.20 5.60 6 -6 -14 14.90 5.80 -6 -6 14 12.40 4.80 -6 -6 14 26.30 6.70 -6 6 14 13.60 3.50 -6 6 14 24.80 4.60 6 6 -14 4.70 3.90 6 6 -14 11.40 4.70 6 6 -14 23.40 4.20 -6 6 14 12.80 4.50 -5 -6 14 20.40 5.60 5 -6 -14 40.00 6.90 5 -6 -14 29.90 7.90 -5 -6 14 35.50 8.50 5 6 -14 25.40 6.60 -5 6 14 36.30 3.80 5 6 -14 37.80 5.70 -5 6 14 25.20 5.30 5 6 -14 34.50 3.90 -5 6 14 38.70 4.80 5 6 -14 36.60 4.50 -4 -6 14 2.60 3.00 -4 -6 14 5.10 3.30 4 -6 -14 0.70 1.50 4 -6 -14 -4.80 2.20 -4 6 14 2.50 3.00 -4 6 14 2.00 1.50 4 6 -14 3.40 2.00 -4 6 14 0.50 1.80 4 6 -14 3.40 3.10 4 6 -14 1.90 2.70 4 6 -14 4.20 2.00 -3 -6 14 73.89 11.20 -3 -6 14 67.69 6.80 3 -6 -14 70.19 7.00 3 -6 -14 59.39 5.20 3 -6 -14 54.89 5.60 -3 6 14 53.09 6.20 3 6 -14 58.79 4.30 -3 6 14 61.29 4.60 3 6 -14 58.59 7.30 -2 -6 14 6.10 2.80 2 -6 -14 6.20 3.20 2 -6 -14 9.40 3.00 -2 -6 14 4.00 1.90 2 6 -14 6.90 4.00 2 6 -14 7.00 2.60 2 6 -14 4.30 2.80 2 6 -14 6.30 2.30 2 6 -14 5.90 2.30 -2 6 14 7.80 3.10 -2 6 14 7.50 1.70 -2 6 14 8.40 2.20 1 -6 -14 29.00 5.30 1 -6 -14 38.40 4.70 -1 -6 14 25.20 3.90 -1 -6 14 32.10 5.10 1 6 -14 35.40 3.60 1 6 -14 35.50 6.80 1 6 -14 32.30 3.90 -1 6 14 35.50 5.60 1 6 -14 26.30 4.50 -1 6 14 34.40 2.90 -1 6 14 31.50 2.70 -1 6 14 30.40 5.10 1 6 -14 29.00 5.30 0 -6 -14 2.10 2.00 0 -6 14 2.00 1.90 0 -6 14 0.80 2.50 0 -6 14 3.60 2.50 0 6 14 -1.00 1.50 0 6 -14 3.50 3.10 0 6 14 3.80 1.20 0 6 14 0.80 2.00 0 6 -14 5.60 2.20 0 6 -14 5.30 3.30 1 -6 14 1.50 2.80 -1 -6 -14 3.40 2.10 1 -6 14 -1.10 2.20 1 -6 14 1.90 2.20 -1 6 -14 0.50 2.60 1 6 14 -0.50 2.40 1 6 14 1.70 2.00 1 6 14 -1.00 1.40 -1 6 -14 2.30 1.90 1 6 14 3.30 2.20 -1 6 -14 0.40 2.60 1 6 14 2.00 1.40 -1 6 -14 -1.70 1.90 2 -6 14 19.80 4.70 2 -6 14 23.70 5.60 -2 -6 -14 20.30 3.70 2 6 14 22.70 3.80 2 6 14 18.60 2.60 2 6 14 15.90 4.10 -2 6 -14 18.80 3.50 -2 6 -14 15.10 3.60 -2 6 -14 20.70 4.90 2 6 14 19.70 2.40 -2 6 -14 22.30 5.40 2 6 14 19.50 3.70 -3 -6 -14 7.10 2.90 3 -6 14 1.40 2.90 3 -6 14 10.20 5.40 -3 -6 -14 11.60 2.80 3 -6 14 8.40 4.30 -3 6 -14 7.00 3.20 3 6 14 1.20 3.10 3 6 14 9.10 2.20 -3 6 -14 7.40 2.70 3 6 14 9.40 2.00 -3 6 -14 4.40 4.50 3 6 14 2.70 3.40 4 -6 14 -1.80 3.30 4 -6 14 0.60 2.90 -4 -6 -14 0.50 2.30 -4 -6 -14 8.80 3.60 -4 6 -14 5.20 2.70 -4 6 -14 6.00 2.80 4 6 14 4.10 3.40 5 -7 -14 45.40 10.30 -5 -7 14 53.29 9.10 -5 -7 14 56.99 8.40 5 -7 -14 45.80 7.70 -5 7 14 46.20 7.40 5 7 -14 46.90 9.20 5 7 -14 42.60 7.20 -5 7 14 47.60 4.10 -4 -7 14 19.80 6.20 4 -7 -14 21.40 6.20 -4 -7 14 21.60 5.30 4 -7 -14 16.80 4.80 -4 7 14 17.00 4.60 4 7 -14 14.90 5.00 4 7 -14 21.70 5.40 3 -7 -14 27.50 4.50 3 -7 -14 40.60 6.20 -3 -7 14 27.10 6.30 -3 -7 14 30.80 5.90 3 7 -14 12.90 4.80 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6.90 3.20 3 7 14 5.40 3.60 4 -8 -14 20.20 7.60 -4 -8 14 11.90 5.30 4 -8 -14 28.90 7.50 4 8 -14 14.90 5.70 4 8 -14 12.40 4.60 -4 8 14 22.70 5.60 -3 -8 14 10.10 3.60 -3 -8 14 3.50 3.70 3 -8 -14 12.10 4.30 3 8 -14 6.40 4.00 3 8 -14 10.80 4.40 -3 8 14 3.10 3.20 -2 -8 14 14.30 4.60 -2 -8 14 6.00 2.80 2 -8 -14 21.00 4.60 -2 -8 14 17.50 4.20 2 8 -14 14.80 4.60 -2 8 14 10.40 3.60 2 8 -14 16.70 5.50 1 -8 -14 6.90 3.00 -1 -8 14 8.20 3.00 -1 -8 14 2.30 3.20 -1 -8 14 6.30 2.70 1 8 -14 1.50 3.60 -1 8 14 7.20 3.20 1 8 -14 6.60 4.10 1 8 -14 6.30 3.60 -1 8 14 7.70 3.60 0 -8 14 68.89 6.50 0 -8 14 68.79 6.30 0 -8 -14 67.69 5.70 0 8 -14 50.99 7.40 0 8 14 67.29 7.40 0 8 -14 74.09 10.10 0 8 14 63.79 7.40 0 8 -14 47.50 7.90 -1 -8 -14 13.30 3.20 1 -8 14 9.50 3.40 1 8 14 8.90 3.70 -1 8 -14 16.30 5.30 1 8 14 6.30 3.90 -1 8 -14 6.10 3.70 2 -8 14 28.10 5.80 -2 -8 -14 29.40 4.50 2 -8 14 33.30 9.20 2 8 14 20.50 4.90 2 8 14 25.90 5.00 -2 8 -14 26.80 7.00 -2 8 -14 20.40 6.40 -2 -9 14 8.90 4.90 2 -9 -14 14.90 4.10 -2 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3.10 -3 -3 22 2.30 3.60 -3 -3 22 2.20 3.90 3 -3 -22 2.10 3.10 -3 3 22 -2.60 3.30 3 3 -22 -2.90 3.10 3 3 -22 -4.60 1.90 -2 -3 22 24.20 6.10 2 -3 -22 32.60 6.40 2 3 -22 23.20 5.50 -2 3 22 22.10 5.30 2 3 -22 14.40 4.30 -1 -3 22 9.30 4.70 1 -3 -22 4.30 3.10 1 3 -22 13.10 4.80 -1 3 22 16.60 4.90 -1 3 22 12.00 3.30 0 -3 22 28.00 5.80 0 -3 -22 42.50 6.30 0 3 22 38.80 5.20 0 3 22 33.10 4.80 0 3 22 33.80 5.90 0 3 -22 27.30 5.40 0 3 22 41.70 6.90 1 -3 22 2.70 3.80 -1 -3 -22 6.20 3.60 -1 3 -22 1.90 3.20 1 3 22 4.00 3.40 1 3 22 9.30 2.90 1 3 22 7.50 4.20 2 -4 -22 17.80 5.10 -2 -4 22 20.40 5.20 -2 4 22 22.40 5.70 2 4 -22 24.90 5.90 2 4 -22 16.40 5.00 1 -4 -22 19.10 5.40 -1 -4 22 21.10 5.50 -1 4 22 14.20 4.40 -1 4 22 24.30 5.40 1 4 -22 17.60 4.90 -1 4 22 18.90 3.90 1 4 -22 16.80 4.80 -3 0 23 18.30 5.20 -3 0 23 18.10 4.50 3 0 -23 12.30 4.80 2 0 -23 -1.10 3.10 -2 0 23 2.40 3.10 -1 0 23 0.80 3.50 1 0 -23 4.90 3.30 0 0 23 0.90 3.30 0 0 23 1.20 2.00 0 0 -23 3.80 3.60 -3 -1 23 88.39 10.00 -3 -1 23 113.49 14.30 3 -1 -23 84.99 9.70 3 1 -23 70.89 6.50 -3 1 23 83.79 9.70 -3 1 23 75.69 7.10 3 1 -23 89.29 9.90 -2 -1 23 7.30 4.70 2 -1 -23 9.40 4.50 2 1 -23 12.40 4.60 -2 1 23 4.30 4.30 -2 1 23 0.10 2.70 -1 -1 23 10.00 4.70 1 -1 -23 7.90 3.90 -1 1 23 12.30 4.90 -1 1 23 6.20 2.00 1 1 -23 5.80 3.90 0 -1 -23 5.60 3.50 0 -1 23 1.40 3.30 0 1 -23 3.90 3.40 0 1 23 4.50 2.50 0 1 23 2.70 3.90 -2 -2 23 6.50 3.80 2 -2 -23 6.60 4.30 2 2 -23 6.20 4.60 -2 2 23 -0.60 3.40 1 -2 -23 10.10 4.30 -1 -2 23 11.90 4.20 -1 2 23 7.20 4.20 1 2 -23 9.80 4.50 0 -2 23 6.90 4.30 0 -2 -23 9.80 4.10 0 -2 23 7.10 2.20 0 2 23 4.90 3.00 0 2 -23 10.40 4.00 0 2 23 15.00 4.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 62699