data_ca110121_1_1 _audit_creation_date 2021-01-12 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _shelx_SHELXL_version_number '2018/3' loop_ _audit_author_name _audit_author_email _audit_author_address 'Georgiev, T.' tony.georgiev@org.chem.ethz.ch LOC-Carreira _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_acknowledgements ; X-Ray services provided by SMoCC - The Small Molecule Crystallography Center of ETH Zurich. ; _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. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C21 H24 N2 O3 S' _chemical_formula_sum 'C21 H24 N2 O3 S' _chemical_formula_weight 384.48 _chemical_melting_point ? _chemical_oxdiff_formula C21H24N2O3S 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' 'N' 'N' 0.0311 0.0180 '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' 'S' 'S' 0.3331 0.5567 '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 11.2584(2) _cell_length_b 18.2306(2) _cell_length_c 10.24990(10) _cell_angle_alpha 90 _cell_angle_beta 116.215(2) _cell_angle_gamma 90 _cell_volume 1887.38(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 27398 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 79.8640 _cell_measurement_theta_min 4.3710 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.723 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.726 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 816 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.0626 -1 0 -2 0.0579 0 -1 0 0.0157 0 1 0 0.0406 5 -1 -6 0.0913 0 4 6 0.0723 5 7 0 0.0580 6 5 -4 0.0832 5 7 -5 0.0755 -1 8 5 0.0700 3 11 0 0.0506 -3 9 4 0.0716 0 12 0 0.0377 -4 9 0 0.0323 -6 4 0 0.0479 -7 3 4 0.0726 -2 -11 1 0.0325 3 -10 0 0.0277 0 -7 5 0.0670 _exptl_crystal_size_max 0.191 _exptl_crystal_size_mid 0.119 _exptl_crystal_size_min 0.056 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.9993 0.0008 0.0000 0.0634 0.1385 -0.0048 -0.9977 -0.0014 -2.0010 -0.1500 -0.2721 -0.2901 -0.0002 -1.0002 -0.0002 0.0765 -0.0353 -0.0064 0.0002 1.0002 0.0002 -0.0765 0.0353 0.0064 4.8948 -0.6335 -6.3910 0.0824 0.2287 -0.9700 -0.0455 4.3976 5.5608 -0.0984 0.5205 0.8482 5.2797 6.8530 0.1371 -0.1830 0.9824 0.0385 6.3739 4.7393 -4.2451 -0.1417 0.7665 -0.6264 4.5149 6.7149 -5.0640 -0.4466 0.5238 -0.7254 -0.7766 7.5465 4.8694 -0.4158 0.4840 0.7700 2.8389 10.7425 -0.1881 -0.6499 0.7595 0.0274 -2.6899 8.8764 4.3659 -0.6610 0.2321 0.7136 -0.3870 11.7603 -0.4195 -0.9428 0.3329 0.0155 -4.2201 8.8929 -0.1995 -0.9574 -0.2846 0.0481 -6.1849 3.8161 -0.0402 -0.6868 -0.7252 0.0486 -6.8472 3.4982 3.8749 -0.5348 -0.5665 0.6270 -2.1117 -11.2908 1.3183 0.7871 -0.6025 0.1322 3.2817 -10.3254 -0.1807 0.9909 0.0787 -0.1088 -0.1754 -6.9237 4.9040 0.7314 0.0595 0.6794 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0677 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 49272 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.298 _diffrn_reflns_theta_min 4.377 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.0(1) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 5.8140 _diffrn_detector_type 'Pilatus 300K' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 33.00 68.00 0.50 0.19 -- 48.62 57.00 30.00 70 2 \w 30.00 59.00 0.50 0.19 -- 48.62 64.00 82.72 58 3 \w 87.00 117.00 0.50 0.19 -- 48.62 64.00 82.72 60 4 \w 37.00 64.00 0.50 0.19 -- 48.62 38.00 -30.00 54 5 \w 36.00 70.00 0.50 0.19 -- 48.62 57.00 -90.00 68 6 \w 25.00 50.00 0.50 0.19 -- 48.62 77.00-150.00 50 7 \w 36.00 82.00 0.50 0.19 -- 48.62 57.00-180.00 92 8 \w 71.00 101.00 0.50 0.19 -- 48.62 38.00 -30.00 60 9 \w 39.00 101.00 0.50 0.19 -- 48.62 38.00 30.00 124 10 \w 80.00 124.00 0.50 0.19 -- 48.62 38.00 150.00 88 11 \w 37.00 78.00 0.50 0.19 -- 48.62 38.00 150.00 82 12 \w -86.00 -12.00 0.50 0.60 -- -70.00 125.00 -60.00 148 13 \w -20.00 5.00 0.50 0.60 -- -70.00 38.00 60.00 50 14 \w -124.00 -75.00 0.50 0.19 -- -48.62 -38.00 -60.00 98 15 \w -65.00 -35.00 0.50 0.19 -- -48.62 -38.00 -60.00 60 16 \w 76.00 106.00 0.50 0.60 -- 110.00 -99.00 0.00 60 17 \w 58.00 109.00 0.50 0.60 -- 110.00-108.00 122.77 102 18 \w 40.00 71.00 0.50 0.60 -- 110.00 -99.00 0.00 62 19 \w 81.00 106.00 0.50 0.60 -- 110.00 -99.00 90.00 50 20 \w 45.00 72.00 0.50 0.60 -- 110.00 -99.00 90.00 54 21 \w 40.00 104.00 0.50 0.60 -- 110.00 -99.00 -60.00 128 22 \w 81.00 106.00 0.50 0.60 -- 110.00 -99.00 -90.00 50 23 \w 49.00 76.00 0.50 0.60 -- 110.00 -99.00 -90.00 54 24 \w 43.00 102.00 0.50 0.60 -- 110.00 -99.00 30.00 118 25 \w 61.00 109.00 0.50 0.60 -- 110.00-110.00-102.78 96 26 \w 45.00 96.00 0.50 0.60 -- 110.00 -99.00-180.00 102 27 \w 23.00 83.00 0.50 0.19 -- 48.62 -99.00-180.00 120 28 \w -26.00 9.00 0.50 0.19 -- 48.62 -19.00-180.00 70 29 \w 39.00 67.00 0.50 0.60 -- 110.00 -57.00 150.00 56 30 \w 40.00 68.00 0.50 0.60 -- 110.00 -57.00 -90.00 56 31 \w 38.00 66.00 0.50 0.60 -- 110.00 -57.00-180.00 56 32 \w 62.00 118.00 0.50 0.19 -- 48.62 178.00-120.00 112 33 \w 92.00 119.00 0.50 0.19 -- 54.00 80.00-137.79 54 34 \w 29.00 81.00 0.50 0.19 -- 54.00 80.00-137.79 104 35 \w 50.00 81.00 0.50 0.19 -- 74.00 79.00 16.09 62 36 \w 30.00 56.00 0.50 0.19 -- 54.00 80.00 93.29 52 37 \w 63.00 98.00 0.50 0.60 -- 86.00 80.00 151.36 70 38 \w 35.00 60.00 0.50 0.19 -- 58.00 78.00 172.11 50 39 \w 30.00 59.00 0.50 0.19 -- 54.00 78.00 47.29 58 40 \w 31.00 57.00 0.50 0.19 -- 54.00 78.00 126.93 52 41 \w 108.00 134.00 0.50 0.19 -- 74.00 79.00 16.09 52 42 \w 90.00 160.00 0.50 0.60 -- 110.00 77.00 -30.00 140 43 \w 50.00 82.00 0.50 0.19 -- 74.00 79.00 -17.91 64 44 \w 30.00 63.00 0.50 0.19 -- 54.00 77.00 -17.75 66 45 \w 34.00 61.00 0.50 0.19 -- 58.00 79.00 -96.10 54 46 \w 86.00 173.00 0.50 0.60 -- 110.00 77.00-150.00 174 47 \w 86.00 173.00 0.50 0.60 -- 110.00 77.00-120.00 174 48 \w 86.00 176.00 0.50 0.60 -- 110.00 77.00-180.00 180 49 \w 86.00 174.00 0.50 0.60 -- 110.00 77.00 30.00 176 50 \w 86.00 175.00 0.50 0.60 -- 110.00 77.00 0.00 178 51 \w 89.00 118.00 0.50 0.60 -- 110.00 77.00 90.00 58 52 \w 91.00 125.00 0.50 0.60 -- 110.00 77.00 150.00 68 53 \w 142.00 170.00 0.50 0.60 -- 110.00 77.00 150.00 56 54 \w 144.00 170.00 0.50 0.60 -- 110.00 77.00 90.00 52 55 \w 118.00 144.00 0.50 0.19 -- 78.00 76.00 160.42 52 56 \w 56.00 81.00 0.50 0.19 -- 78.00 76.00 160.42 50 57 \w 56.00 92.00 0.50 0.19 -- 78.00 74.00 123.43 72 58 \w 69.00 117.00 0.50 0.60 -- 90.00 70.00 71.85 96 59 \w 133.00 158.00 0.50 0.60 -- 90.00 70.00 71.85 50 60 \w 68.00 122.00 0.50 0.60 -- 90.00 73.00 -27.19 108 61 \w 120.00 174.00 0.50 0.60 -- 110.00 77.00 -90.00 108 62 \w 114.00 149.00 0.50 0.60 -- 82.00 60.00-166.62 70 63 \w 66.00 109.00 0.50 0.60 -- 82.00 60.00-166.62 86 64 \w 96.00 138.00 0.50 0.60 -- 110.00 57.00-120.00 84 65 \w 86.00 112.00 0.50 0.60 -- 110.00 77.00 -90.00 52 66 \w 94.00 176.00 0.50 0.60 -- 110.00 57.00 -60.00 164 67 \w 113.00 151.00 0.50 0.60 -- 86.00 59.00 72.17 76 68 \w 76.00 101.00 0.50 0.60 -- 90.00 54.00 46.96 50 69 \w 70.00 111.00 0.50 0.60 -- 86.00 59.00 72.17 82 70 \w 129.00 177.00 0.50 0.60 -- 110.00 38.00 120.00 96 71 \w 146.00 171.00 0.50 0.60 -- 110.00 38.00 150.00 50 72 \w 100.00 134.00 0.50 0.60 -- 110.00 38.00 150.00 68 73 \w 98.00 128.00 0.50 0.60 -- 110.00 38.00 120.00 60 74 \w 101.00 139.00 0.50 0.60 -- 110.00 38.00 -60.00 76 75 \w -71.00 -46.00 0.50 0.60 -- -70.00 -78.00 106.04 50 76 \w -71.00 -46.00 0.50 0.60 -- -70.00 -77.00 129.77 50 77 \w -75.00 -50.00 0.50 0.60 -- -70.00 -77.00 60.00 50 78 \w -72.00 -47.00 0.50 0.60 -- -70.00 -77.00 -60.00 50 79 \w -77.00 -46.00 0.50 0.60 -- -70.00 -77.00 -30.00 62 80 \w -131.00 -92.00 0.50 0.60 -- -70.00 -77.00 -30.00 78 81 \w -85.00 -49.00 0.50 0.60 -- -70.00 -76.00-121.33 72 82 \w -85.00 -46.00 0.50 0.60 -- -70.00 -77.00-150.00 78 83 \w -75.00 -46.00 0.50 0.60 -- -70.00 -77.00-180.00 58 84 \w -72.00 -47.00 0.50 0.60 -- -70.00 -76.00-165.13 50 85 \w -72.00 -47.00 0.50 0.60 -- -70.00 -74.00-101.24 50 86 \w -74.00 -49.00 0.50 0.60 -- -70.00 -71.00 -94.26 50 87 \w -136.00-111.00 0.50 0.60 -- -70.00 -70.00 22.88 50 88 \w -81.00 -47.00 0.50 0.60 -- -70.00 -75.00 71.49 68 89 \w -76.00 -51.00 0.50 0.60 -- -70.00 -70.00 22.88 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, Pilatus 300K' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0635462000 _diffrn_orient_matrix_UB_12 -0.0765333000 _diffrn_orient_matrix_UB_13 0.0433565000 _diffrn_orient_matrix_UB_21 0.1385702000 _diffrn_orient_matrix_UB_22 0.0352526000 _diffrn_orient_matrix_UB_23 0.0668535000 _diffrn_orient_matrix_UB_31 -0.0048630000 _diffrn_orient_matrix_UB_32 0.0064133000 _diffrn_orient_matrix_UB_33 0.1474167000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _diffrn_special_details 'Clear signs of twinning with very small contribution of second domain. No twin treatment was ultimately successful, in consequence it was ignored entirely.' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3785 _reflns_number_total 4082 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _refine_diff_density_max 1.388 _refine_diff_density_min -0.490 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 248 _refine_ls_number_reflns 4082 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0455 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+1.5142P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1267 _refine_ls_wR_factor_ref 0.1285 _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, All O(H) groups 2. Restrained distances O3-H3 0.93 with sigma of 0.01 3.a Ternary CH refined with riding coordinates: C13(H13) 3.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B) 3.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3A), C5(H5), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21) 3.d Idealised Me refined as rotating group: C7(H7A,H7B,H7C) ; _atom_sites_solution_hydrogens mixed _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 S1 S 0.27312(4) 0.46381(2) 0.76379(4) 0.01868(14) Uani 1 1 d . . . . . O1 O 0.16910(12) 0.51721(7) 0.72044(14) 0.0225(3) Uani 1 1 d . . . . . O2 O 0.30109(13) 0.41833(7) 0.88766(13) 0.0239(3) Uani 1 1 d . . . . . O3 O 0.45555(14) 0.65943(8) 0.92241(15) 0.0322(3) Uani 1 1 d D . . . . H3 H 0.463(3) 0.6169(10) 0.979(3) 0.048 Uiso 1 1 d D U . . . N1 N 0.40936(14) 0.51116(8) 0.80081(15) 0.0190(3) Uani 1 1 d . . . . . N2 N 0.52234(14) 0.46593(8) 0.84349(16) 0.0195(3) Uani 1 1 d . . . . . C1 C 0.23942(17) 0.40449(9) 0.61490(18) 0.0196(3) Uani 1 1 d . . . . . C2 C 0.33253(17) 0.35222(10) 0.6214(2) 0.0235(4) Uani 1 1 d . . . . . H2 H 0.415112 0.350157 0.701441 0.028 Uiso 1 1 calc R U . . . C3 C 0.30007(18) 0.30328(10) 0.5066(2) 0.0246(4) Uani 1 1 d . . . . . H3A H 0.362214 0.268868 0.509559 0.029 Uiso 1 1 calc R U . . . C4 C 0.17567(18) 0.30499(10) 0.38683(19) 0.0236(4) Uani 1 1 d . . . . . C5 C 0.08422(18) 0.35734(10) 0.3836(2) 0.0257(4) Uani 1 1 d . . . . . H5 H 0.000927 0.358869 0.304620 0.031 Uiso 1 1 calc R U . . . C6 C 0.11530(17) 0.40727(10) 0.4963(2) 0.0231(4) Uani 1 1 d . . . . . H6 H 0.053676 0.442217 0.492518 0.028 Uiso 1 1 calc R U . . . C7 C 0.1422(2) 0.25194(11) 0.2631(2) 0.0319(4) Uani 1 1 d . . . . . H7A H 0.156379 0.275067 0.186948 0.048 Uiso 1 1 calc R U . . . H7B H 0.051116 0.237514 0.226271 0.048 Uiso 1 1 calc R U . . . H7C H 0.197802 0.209411 0.296987 0.048 Uiso 1 1 calc R U . . . C8 C 0.41821(16) 0.57780(9) 0.71646(18) 0.0187(3) Uani 1 1 d . . . . . C9 C 0.33519(18) 0.56933(9) 0.55155(18) 0.0214(4) Uani 1 1 d . . . . . H9A H 0.368991 0.528494 0.517260 0.026 Uiso 1 1 calc R U . . . H9B H 0.244300 0.558371 0.530999 0.026 Uiso 1 1 calc R U . . . C10 C 0.33849(18) 0.63892(10) 0.46996(19) 0.0240(4) Uani 1 1 d . . . . . H10A H 0.427886 0.647181 0.482032 0.029 Uiso 1 1 calc R U . . . H10B H 0.281240 0.632739 0.367004 0.029 Uiso 1 1 calc R U . . . C11 C 0.2930(2) 0.70500(10) 0.5267(2) 0.0270(4) Uani 1 1 d . . . . . H11A H 0.201382 0.698416 0.508075 0.032 Uiso 1 1 calc R U . . . H11B H 0.298558 0.748817 0.476009 0.032 Uiso 1 1 calc R U . . . C12 C 0.3793(2) 0.71432(10) 0.6901(2) 0.0267(4) Uani 1 1 d . . . . . H12A H 0.469980 0.723811 0.707942 0.032 Uiso 1 1 calc R U . . . H12B H 0.348359 0.756184 0.724921 0.032 Uiso 1 1 calc R U . . . C13 C 0.37490(18) 0.64607(9) 0.77313(19) 0.0215(3) Uani 1 1 d . . . . . H13 H 0.283635 0.638744 0.758558 0.026 Uiso 1 1 calc R U . . . C14 C 0.56768(17) 0.57678(9) 0.75883(19) 0.0212(3) Uani 1 1 d . . . . . H14A H 0.583940 0.584640 0.674501 0.025 Uiso 1 1 calc R U . . . H14B H 0.614073 0.614067 0.831015 0.025 Uiso 1 1 calc R U . . . C15 C 0.60996(16) 0.50099(9) 0.82035(18) 0.0194(3) Uani 1 1 d . . . . . C16 C 0.73925(17) 0.46805(9) 0.85316(19) 0.0205(4) Uani 1 1 d . . . . . C17 C 0.82365(18) 0.50128(10) 0.8044(2) 0.0236(4) Uani 1 1 d . . . . . H17 H 0.800765 0.546313 0.757085 0.028 Uiso 1 1 calc R U . . . C18 C 0.94202(19) 0.46771(11) 0.8256(2) 0.0274(4) Uani 1 1 d . . . . . H18 H 0.997480 0.490151 0.792109 0.033 Uiso 1 1 calc R U . . . C19 C 0.97700(18) 0.40080(11) 0.8969(2) 0.0279(4) Uani 1 1 d . . . . . H19 H 1.055529 0.378014 0.910432 0.034 Uiso 1 1 calc R U . . . C20 C 0.89409(18) 0.36780(11) 0.9481(2) 0.0266(4) Uani 1 1 d . . . . . H20 H 0.918043 0.323132 0.996657 0.032 Uiso 1 1 calc R U . . . C21 C 0.77657(17) 0.40086(10) 0.92745(19) 0.0230(4) Uani 1 1 d . . . . . H21 H 0.722212 0.378621 0.962707 0.028 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 S1 0.0193(2) 0.0197(2) 0.0181(2) -0.00050(14) 0.00919(17) -0.00144(14) O1 0.0202(6) 0.0242(6) 0.0246(6) -0.0028(5) 0.0112(5) 0.0005(5) O2 0.0274(6) 0.0254(6) 0.0199(6) 0.0012(5) 0.0114(5) -0.0042(5) O3 0.0384(8) 0.0295(7) 0.0252(7) -0.0011(6) 0.0108(6) 0.0006(6) N1 0.0186(7) 0.0192(7) 0.0190(7) 0.0014(5) 0.0081(5) 0.0005(5) N2 0.0196(7) 0.0202(7) 0.0172(7) -0.0003(5) 0.0068(6) 0.0019(5) C1 0.0223(8) 0.0190(8) 0.0183(8) 0.0003(6) 0.0098(7) -0.0012(6) C2 0.0212(8) 0.0235(8) 0.0239(9) 0.0005(7) 0.0081(7) 0.0009(7) C3 0.0264(9) 0.0219(8) 0.0271(9) 0.0003(7) 0.0132(7) 0.0030(7) C4 0.0303(9) 0.0199(8) 0.0209(8) 0.0009(7) 0.0117(7) 0.0007(7) C5 0.0255(9) 0.0257(9) 0.0210(9) -0.0010(7) 0.0056(7) 0.0019(7) C6 0.0225(8) 0.0215(8) 0.0241(9) -0.0003(7) 0.0090(7) 0.0021(6) C7 0.0423(11) 0.0257(9) 0.0245(9) -0.0020(8) 0.0118(8) 0.0060(8) C8 0.0211(8) 0.0168(7) 0.0184(8) 0.0011(6) 0.0089(6) -0.0020(6) C9 0.0256(8) 0.0195(8) 0.0184(8) -0.0012(6) 0.0090(7) -0.0017(6) C10 0.0300(9) 0.0236(8) 0.0179(8) 0.0011(7) 0.0101(7) -0.0017(7) C11 0.0362(10) 0.0213(8) 0.0218(9) 0.0034(7) 0.0111(8) 0.0025(7) C12 0.0374(10) 0.0189(8) 0.0240(9) -0.0012(7) 0.0138(8) 0.0000(7) C13 0.0245(8) 0.0211(8) 0.0192(8) -0.0012(6) 0.0098(7) 0.0003(6) C14 0.0221(8) 0.0199(8) 0.0225(8) 0.0009(7) 0.0107(7) -0.0007(6) C15 0.0214(8) 0.0198(8) 0.0165(8) -0.0016(6) 0.0079(6) -0.0013(6) C16 0.0198(8) 0.0225(8) 0.0175(8) -0.0039(6) 0.0066(6) -0.0022(6) C17 0.0241(8) 0.0239(8) 0.0230(9) -0.0023(7) 0.0107(7) -0.0023(7) C18 0.0235(9) 0.0323(10) 0.0279(10) -0.0040(7) 0.0127(8) -0.0041(7) C19 0.0202(8) 0.0334(10) 0.0278(9) -0.0059(8) 0.0085(7) 0.0030(7) C20 0.0250(9) 0.0271(9) 0.0237(9) 0.0002(7) 0.0070(7) 0.0030(7) C21 0.0233(8) 0.0251(9) 0.0207(8) -0.0006(7) 0.0097(7) -0.0010(7) _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 S1 O1 1.4341(13) . ? S1 O2 1.4303(13) . ? S1 N1 1.6515(14) . ? S1 C1 1.7695(17) . ? O3 H3 0.951(10) . ? O3 C13 1.413(2) . ? N1 N2 1.4133(19) . ? N1 C8 1.520(2) . ? N2 C15 1.282(2) . ? C1 C2 1.396(2) . ? C1 C6 1.390(2) . ? C2 H2 0.9300 . ? C2 C3 1.391(3) . ? C3 H3A 0.9300 . ? C3 C4 1.396(3) . ? C4 C5 1.394(3) . ? C4 C7 1.505(3) . ? C5 H5 0.9300 . ? C5 C6 1.389(3) . ? C6 H6 0.9300 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C9 1.536(2) . ? C8 C13 1.541(2) . ? C8 C14 1.541(2) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.529(2) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.521(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.530(3) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.520(2) . ? C13 H13 0.9800 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.506(2) . ? C15 C16 1.470(2) . ? C16 C17 1.393(2) . ? C16 C21 1.405(2) . ? C17 H17 0.9300 . ? C17 C18 1.393(3) . ? C18 H18 0.9300 . ? C18 C19 1.386(3) . ? C19 H19 0.9300 . ? C19 C20 1.394(3) . ? C20 H20 0.9300 . ? C20 C21 1.382(3) . ? C21 H21 0.9300 . ? 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 O1 S1 N1 105.36(7) . . ? O1 S1 C1 108.24(8) . . ? O2 S1 O1 119.87(8) . . ? O2 S1 N1 106.33(7) . . ? O2 S1 C1 106.89(8) . . ? N1 S1 C1 109.95(8) . . ? C13 O3 H3 111.4(17) . . ? N2 N1 S1 112.56(11) . . ? N2 N1 C8 111.49(12) . . ? C8 N1 S1 125.08(11) . . ? C15 N2 N1 108.21(14) . . ? C2 C1 S1 120.36(13) . . ? C6 C1 S1 118.79(13) . . ? C6 C1 C2 120.68(16) . . ? C1 C2 H2 120.5 . . ? C3 C2 C1 119.09(16) . . ? C3 C2 H2 120.5 . . ? C2 C3 H3A 119.5 . . ? C2 C3 C4 121.05(17) . . ? C4 C3 H3A 119.5 . . ? C3 C4 C7 120.45(17) . . ? C5 C4 C3 118.67(17) . . ? C5 C4 C7 120.87(17) . . ? C4 C5 H5 119.4 . . ? C6 C5 C4 121.14(17) . . ? C6 C5 H5 119.4 . . ? C1 C6 H6 120.3 . . ? C5 C6 C1 119.35(16) . . ? C5 C6 H6 120.3 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 C9 112.64(13) . . ? N1 C8 C13 108.67(13) . . ? N1 C8 C14 99.67(12) . . ? C9 C8 C13 110.85(14) . . ? C9 C8 C14 111.52(14) . . ? C13 C8 C14 113.04(14) . . ? C8 C9 H9A 109.3 . . ? C8 C9 H9B 109.3 . . ? H9A C9 H9B 108.0 . . ? C10 C9 C8 111.63(14) . . ? C10 C9 H9A 109.3 . . ? C10 C9 H9B 109.3 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 108.1 . . ? C11 C10 C9 110.74(15) . . ? C11 C10 H10A 109.5 . . ? C11 C10 H10B 109.5 . . ? C10 C11 H11A 109.6 . . ? C10 C11 H11B 109.6 . . ? C10 C11 C12 110.38(15) . . ? H11A C11 H11B 108.1 . . ? C12 C11 H11A 109.6 . . ? C12 C11 H11B 109.6 . . ? C11 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C13 C12 C11 111.09(15) . . ? C13 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? O3 C13 C8 112.85(14) . . ? O3 C13 C12 107.50(14) . . ? O3 C13 H13 108.5 . . ? C8 C13 H13 108.5 . . ? C12 C13 C8 110.86(14) . . ? C12 C13 H13 108.5 . . ? C8 C14 H14A 111.1 . . ? C8 C14 H14B 111.1 . . ? H14A C14 H14B 109.0 . . ? C15 C14 C8 103.46(13) . . ? C15 C14 H14A 111.1 . . ? C15 C14 H14B 111.1 . . ? N2 C15 C14 114.08(15) . . ? N2 C15 C16 121.27(16) . . ? C16 C15 C14 124.65(15) . . ? C17 C16 C15 120.26(16) . . ? C17 C16 C21 119.05(16) . . ? C21 C16 C15 120.60(16) . . ? C16 C17 H17 119.7 . . ? C16 C17 C18 120.65(18) . . ? C18 C17 H17 119.7 . . ? C17 C18 H18 120.1 . . ? C19 C18 C17 119.90(18) . . ? C19 C18 H18 120.1 . . ? C18 C19 H19 120.1 . . ? C18 C19 C20 119.77(17) . . ? C20 C19 H19 120.1 . . ? C19 C20 H20 119.7 . . ? C21 C20 C19 120.61(18) . . ? C21 C20 H20 119.7 . . ? C16 C21 H21 120.0 . . ? C20 C21 C16 120.00(17) . . ? C20 C21 H21 120.0 . . ? 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 S1 N1 N2 C15 157.47(12) . . . . ? S1 N1 C8 C9 -40.01(19) . . . . ? S1 N1 C8 C13 83.21(16) . . . . ? S1 N1 C8 C14 -158.32(12) . . . . ? S1 C1 C2 C3 175.99(14) . . . . ? S1 C1 C6 C5 -175.27(14) . . . . ? O1 S1 N1 N2 -179.01(11) . . . . ? O1 S1 N1 C8 -38.06(15) . . . . ? O1 S1 C1 C2 172.73(14) . . . . ? O1 S1 C1 C6 -11.94(16) . . . . ? O2 S1 N1 N2 52.78(12) . . . . ? O2 S1 N1 C8 -166.27(13) . . . . ? O2 S1 C1 C2 -56.88(16) . . . . ? O2 S1 C1 C6 118.45(15) . . . . ? N1 S1 C1 C2 58.13(16) . . . . ? N1 S1 C1 C6 -126.54(14) . . . . ? N1 N2 C15 C14 0.60(19) . . . . ? N1 N2 C15 C16 -179.63(14) . . . . ? N1 C8 C9 C10 176.30(14) . . . . ? N1 C8 C13 O3 60.47(18) . . . . ? N1 C8 C13 C12 -178.88(14) . . . . ? N1 C8 C14 C15 15.75(16) . . . . ? N2 N1 C8 C9 101.29(16) . . . . ? N2 N1 C8 C13 -135.49(14) . . . . ? N2 N1 C8 C14 -17.02(16) . . . . ? N2 C15 C16 C17 168.78(16) . . . . ? N2 C15 C16 C21 -7.9(3) . . . . ? C1 S1 N1 N2 -62.58(13) . . . . ? C1 S1 N1 C8 78.37(15) . . . . ? C1 C2 C3 C4 -1.1(3) . . . . ? C2 C1 C6 C5 0.0(3) . . . . ? C2 C3 C4 C5 0.6(3) . . . . ? C2 C3 C4 C7 179.70(17) . . . . ? C3 C4 C5 C6 0.3(3) . . . . ? C4 C5 C6 C1 -0.6(3) . . . . ? C6 C1 C2 C3 0.7(3) . . . . ? C7 C4 C5 C6 -178.87(18) . . . . ? C8 N1 N2 C15 11.12(18) . . . . ? C8 C9 C10 C11 -55.9(2) . . . . ? C8 C14 C15 N2 -11.4(2) . . . . ? C8 C14 C15 C16 168.81(15) . . . . ? C9 C8 C13 O3 -175.23(14) . . . . ? C9 C8 C13 C12 -54.58(19) . . . . ? C9 C8 C14 C15 -103.38(15) . . . . ? C9 C10 C11 C12 57.3(2) . . . . ? C10 C11 C12 C13 -58.3(2) . . . . ? C11 C12 C13 O3 -179.39(15) . . . . ? C11 C12 C13 C8 56.8(2) . . . . ? C13 C8 C9 C10 54.29(19) . . . . ? C13 C8 C14 C15 130.92(14) . . . . ? C14 C8 C9 C10 -72.61(18) . . . . ? C14 C8 C13 O3 -49.18(19) . . . . ? C14 C8 C13 C12 71.47(18) . . . . ? C14 C15 C16 C17 -11.5(3) . . . . ? C14 C15 C16 C21 171.82(16) . . . . ? C15 C16 C17 C18 -175.25(16) . . . . ? C15 C16 C21 C20 175.20(16) . . . . ? C16 C17 C18 C19 -0.4(3) . . . . ? C17 C16 C21 C20 -1.5(3) . . . . ? C17 C18 C19 C20 -0.6(3) . . . . ? C18 C19 C20 C21 0.6(3) . . . . ? C19 C20 C21 C16 0.5(3) . . . . ? C21 C16 C17 C18 1.5(3) . . . . ? _shelx_res_file ; TITL ca110121_1_1_a.res in P2(1)/c ca110121_1_1.res created by SHELXL-2018/3 at 10:32:58 on 12-Jan-2021 REM Old TITL ca110121_1_1 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.096, Rweak 0.031, Alpha 0.026, Orientation as input REM Formula found by SHELXT: C21 N2 O3 S CELL 1.54184 11.2584 18.2306 10.2499 90 116.215 90 ZERR 4 0.0002 0.0002 0.0001 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 84 96 8 12 4 DFIX 0.93 0.01 O3 H3 L.S. 9 PLAN 20 CONF BOND $H list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.067000 1.514200 FVAR 0.58430 S1 5 0.273118 0.463814 0.763790 11.00000 0.01931 0.01966 = 0.01808 -0.00050 0.00919 -0.00144 O1 4 0.169103 0.517212 0.720445 11.00000 0.02025 0.02418 = 0.02460 -0.00275 0.01117 0.00054 O2 4 0.301085 0.418331 0.887665 11.00000 0.02739 0.02541 = 0.01989 0.00117 0.01144 -0.00417 O3 4 0.455548 0.659434 0.922407 11.00000 0.03840 0.02945 = 0.02524 -0.00106 0.01078 0.00057 H3 2 0.463351 0.616912 0.979428 11.00000 -1.50000 N1 3 0.409361 0.511160 0.800807 11.00000 0.01864 0.01920 = 0.01900 0.00138 0.00808 0.00054 N2 3 0.522340 0.465931 0.843495 11.00000 0.01959 0.02024 = 0.01720 -0.00032 0.00683 0.00187 C1 1 0.239416 0.404490 0.614902 11.00000 0.02233 0.01899 = 0.01835 0.00030 0.00979 -0.00116 C2 1 0.332527 0.352225 0.621419 11.00000 0.02118 0.02353 = 0.02386 0.00051 0.00809 0.00088 AFIX 43 H2 2 0.415112 0.350157 0.701441 11.00000 -1.20000 AFIX 0 C3 1 0.300069 0.303276 0.506553 11.00000 0.02636 0.02186 = 0.02706 0.00034 0.01325 0.00303 AFIX 43 H3A 2 0.362214 0.268868 0.509559 11.00000 -1.20000 AFIX 0 C4 1 0.175667 0.304990 0.386828 11.00000 0.03035 0.01992 = 0.02091 0.00093 0.01170 0.00074 C5 1 0.084216 0.357341 0.383617 11.00000 0.02546 0.02569 = 0.02100 -0.00105 0.00562 0.00186 AFIX 43 H5 2 0.000927 0.358869 0.304620 11.00000 -1.20000 AFIX 0 C6 1 0.115301 0.407267 0.496332 11.00000 0.02253 0.02148 = 0.02406 -0.00025 0.00905 0.00213 AFIX 43 H6 2 0.053676 0.442217 0.492518 11.00000 -1.20000 AFIX 0 C7 1 0.142213 0.251944 0.263056 11.00000 0.04235 0.02566 = 0.02446 -0.00196 0.01175 0.00599 AFIX 137 H7A 2 0.156379 0.275067 0.186948 11.00000 -1.50000 H7B 2 0.051116 0.237514 0.226271 11.00000 -1.50000 H7C 2 0.197802 0.209411 0.296987 11.00000 -1.50000 AFIX 0 C8 1 0.418207 0.577795 0.716461 11.00000 0.02110 0.01682 = 0.01840 0.00112 0.00885 -0.00197 C9 1 0.335186 0.569335 0.551549 11.00000 0.02560 0.01950 = 0.01843 -0.00119 0.00903 -0.00174 AFIX 23 H9A 2 0.368991 0.528494 0.517260 11.00000 -1.20000 H9B 2 0.244300 0.558371 0.530999 11.00000 -1.20000 AFIX 0 C10 1 0.338493 0.638916 0.469964 11.00000 0.03002 0.02363 = 0.01790 0.00110 0.01006 -0.00168 AFIX 23 H10A 2 0.427886 0.647181 0.482032 11.00000 -1.20000 H10B 2 0.281240 0.632739 0.367004 11.00000 -1.20000 AFIX 0 C11 1 0.293007 0.704995 0.526710 11.00000 0.03621 0.02130 = 0.02180 0.00345 0.01113 0.00247 AFIX 23 H11A 2 0.201382 0.698416 0.508075 11.00000 -1.20000 H11B 2 0.298558 0.748817 0.476009 11.00000 -1.20000 AFIX 0 C12 1 0.379299 0.714315 0.690127 11.00000 0.03736 0.01891 = 0.02400 -0.00116 0.01383 0.00003 AFIX 23 H12A 2 0.469980 0.723811 0.707942 11.00000 -1.20000 H12B 2 0.348359 0.756184 0.724921 11.00000 -1.20000 AFIX 0 C13 1 0.374904 0.646074 0.773132 11.00000 0.02446 0.02107 = 0.01916 -0.00119 0.00982 0.00033 AFIX 13 H13 2 0.283635 0.638744 0.758558 11.00000 -1.20000 AFIX 0 C14 1 0.567684 0.576779 0.758829 11.00000 0.02214 0.01991 = 0.02248 0.00087 0.01072 -0.00075 AFIX 23 H14A 2 0.583940 0.584640 0.674501 11.00000 -1.20000 H14B 2 0.614073 0.614067 0.831015 11.00000 -1.20000 AFIX 0 C15 1 0.609961 0.500991 0.820346 11.00000 0.02138 0.01983 = 0.01649 -0.00161 0.00794 -0.00134 C16 1 0.739251 0.468053 0.853160 11.00000 0.01983 0.02246 = 0.01749 -0.00386 0.00659 -0.00216 C17 1 0.823650 0.501277 0.804351 11.00000 0.02411 0.02394 = 0.02304 -0.00231 0.01069 -0.00225 AFIX 43 H17 2 0.800765 0.546313 0.757085 11.00000 -1.20000 AFIX 0 C18 1 0.942021 0.467710 0.825637 11.00000 0.02351 0.03231 = 0.02787 -0.00402 0.01269 -0.00405 AFIX 43 H18 2 0.997480 0.490151 0.792109 11.00000 -1.20000 AFIX 0 C19 1 0.977004 0.400797 0.896881 11.00000 0.02024 0.03345 = 0.02784 -0.00593 0.00852 0.00304 AFIX 43 H19 2 1.055529 0.378014 0.910432 11.00000 -1.20000 AFIX 0 C20 1 0.894092 0.367801 0.948115 11.00000 0.02504 0.02709 = 0.02368 0.00018 0.00705 0.00301 AFIX 43 H20 2 0.918043 0.323132 0.996657 11.00000 -1.20000 AFIX 0 C21 1 0.776570 0.400857 0.927446 11.00000 0.02331 0.02506 = 0.02071 -0.00063 0.00970 -0.00098 AFIX 43 H21 2 0.722212 0.378621 0.962707 11.00000 -1.20000 AFIX 0 HKLF 4 REM ca110121_1_1_a.res in P2(1)/c REM wR2 = 0.1285, GooF = S = 1.074, Restrained GooF = 1.074 for all data REM R1 = 0.0455 for 3785 Fo > 4sig(Fo) and 0.0478 for all 4082 data REM 248 parameters refined using 1 restraints END WGHT 0.0672 1.5015 REM Highest difference peak 1.388, deepest hole -0.490, 1-sigma level 0.067 Q1 1 0.5900 0.5357 0.7770 11.00000 0.05 0.36 Q2 1 0.4077 0.6121 0.7560 11.00000 0.05 0.30 Q3 1 0.2549 0.4330 0.6869 11.00000 0.05 0.28 Q4 1 0.3505 0.4900 0.7525 11.00000 0.05 0.26 Q5 1 0.7568 0.4299 0.8686 11.00000 0.05 0.26 Q6 1 0.7777 0.4802 0.8216 11.00000 0.05 0.24 Q7 1 0.6702 0.4785 0.8258 11.00000 0.05 0.24 Q8 1 0.9279 0.3911 0.9226 11.00000 0.05 0.23 Q9 1 0.8817 0.4810 0.8135 11.00000 0.05 0.22 Q10 1 0.8431 0.3889 0.9392 11.00000 0.05 0.21 Q11 1 0.1469 0.3365 0.3728 11.00000 0.05 0.20 Q12 1 0.4083 0.5450 0.7424 11.00000 0.05 0.20 Q13 1 0.5717 0.4894 0.8401 11.00000 0.05 0.20 Q14 1 0.1713 0.4868 0.7654 11.00000 0.05 0.20 Q15 1 0.1917 0.4382 0.7986 11.00000 0.05 0.20 Q16 1 0.2726 0.3674 0.6371 11.00000 0.05 0.19 Q17 1 0.4874 0.5792 0.7367 11.00000 0.05 0.19 Q18 1 0.3052 0.6678 0.4886 11.00000 0.05 0.18 Q19 1 0.1502 0.2805 0.3274 11.00000 0.05 0.18 Q20 1 0.2892 0.3914 0.6034 11.00000 0.05 0.18 ; _shelx_res_checksum 83900 _shelx_hkl_file ; -1 0 0 2458.79 128.76 -1 0 0 2178.59 129.08 1 0 0 2148.10 129.13 1 0 0 2478.64 129.14 -1 0 0 2225.45 129.26 -2 0 0 3605.34 209.55 2 0 0 3939.13 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5.47 10 -3 0 65.26 6.48 -10 3 0 80.51 9.38 10 3 0 58.31 9.59 10 -3 0 54.36 9.14 -10 3 0 60.59 5.29 10 -3 0 56.10 5.68 -10 3 0 62.40 5.61 10 -3 0 54.69 6.01 10 3 0 63.30 5.95 -10 -3 0 64.42 5.34 -10 3 0 67.80 5.41 10 3 0 60.56 5.90 10 -3 0 57.24 5.55 -11 3 0 7.79 3.66 11 3 0 7.06 2.23 11 -3 0 7.45 2.68 11 -3 0 5.26 2.08 -11 3 0 7.50 2.00 11 3 0 12.02 2.54 11 -3 0 8.70 2.65 11 -3 0 8.82 2.28 -11 3 0 10.28 1.99 -11 -3 0 8.07 1.84 12 3 0 28.05 3.13 12 -3 0 48.65 3.98 12 3 0 33.70 3.39 12 3 0 32.76 3.13 -12 3 0 47.60 3.45 0 4 0 78.11 5.44 0 -4 0 71.82 5.45 0 -4 0 72.78 4.57 0 4 0 80.90 5.81 0 -4 0 57.98 5.24 1 4 0 29.48 2.94 1 -4 0 34.37 3.67 1 -4 0 33.75 2.56 1 -4 0 33.97 2.60 1 4 0 38.57 2.75 1 -4 0 35.79 2.57 -1 -4 0 31.62 2.49 1 4 0 32.73 3.49 -1 -4 0 30.29 3.56 1 -4 0 34.45 3.09 -1 4 0 34.70 3.65 -1 4 0 33.88 3.48 -1 -4 0 30.85 3.31 -2 4 0 468.68 29.14 2 -4 0 509.75 29.05 2 4 0 536.65 29.59 -2 -4 0 496.34 29.47 2 -4 0 462.95 29.48 -2 4 0 472.61 29.93 -2 4 0 447.57 29.52 2 4 0 550.16 30.07 2 4 0 491.81 29.38 -2 -4 0 507.24 29.82 2 -4 0 492.21 28.09 -2 -4 0 495.74 28.09 2 -4 0 435.78 27.93 2 -4 0 500.73 28.11 -2 4 0 532.63 28.34 -2 -4 0 503.93 28.03 2 4 0 557.97 28.19 3 -4 0 781.09 45.59 -3 -4 0 787.81 45.59 -3 4 0 701.31 45.80 3 4 0 880.47 46.29 -3 4 0 696.09 46.27 3 4 0 878.49 46.77 3 4 0 827.72 45.77 -3 -4 0 813.90 46.30 3 4 0 843.93 44.31 3 -4 0 693.81 43.91 3 -4 0 727.07 43.96 -3 4 0 819.13 44.28 3 4 0 842.69 43.97 3 -4 0 778.34 44.02 -3 -4 0 770.59 44.00 3 -4 0 804.43 44.19 -4 -4 0 4.57 2.10 -4 -4 0 5.96 2.26 4 -4 0 4.62 2.61 -4 4 0 4.96 1.34 4 4 0 9.64 3.16 -4 4 0 3.85 2.29 -4 4 0 4.23 2.92 -4 4 0 2.71 2.41 4 4 0 9.61 3.10 -4 4 0 3.66 1.56 4 -4 0 3.77 1.53 -4 -4 0 8.13 1.63 4 4 0 8.10 1.58 4 -4 0 3.76 1.47 4 4 0 7.07 1.65 -4 -4 0 7.84 1.65 4 4 0 6.44 1.95 4 -4 0 3.43 1.58 -5 -4 0 284.63 18.53 5 -4 0 318.68 20.34 5 4 0 265.78 17.27 -5 -4 0 260.04 18.29 5 4 0 335.23 20.73 -5 4 0 231.80 17.02 5 -4 0 305.45 18.17 -5 4 0 360.49 22.00 -5 4 0 308.84 19.66 5 4 0 297.86 20.50 5 -4 0 232.28 16.60 5 4 0 297.44 16.95 5 4 0 271.29 16.41 5 -4 0 318.85 17.15 -5 -4 0 297.22 16.76 5 -4 0 263.23 16.80 -5 4 0 295.11 17.50 -5 -4 0 284.97 17.26 5 -4 0 314.17 17.57 5 4 0 295.77 17.43 -5 -4 0 302.29 17.26 -6 4 0 30.13 5.93 6 -4 0 30.87 4.01 -6 -4 0 31.65 4.41 6 -4 0 48.02 6.46 6 4 0 30.22 5.66 6 -4 0 34.55 5.03 -6 -4 0 34.47 3.10 6 4 0 34.81 2.82 -6 -4 0 34.93 3.55 -6 4 0 30.75 3.44 6 4 0 33.05 3.27 -6 -4 0 35.58 3.35 6 -4 0 23.22 2.51 6 -4 0 29.58 3.10 6 -4 0 26.10 2.88 -6 4 0 27.07 3.45 6 -4 0 33.98 3.36 -6 -4 0 39.50 3.65 6 -4 0 33.63 3.91 6 -4 0 21.18 5.65 -6 4 0 28.16 3.04 6 4 0 32.04 3.69 -6 -4 0 26.54 4.22 7 -4 0 315.75 19.83 -7 4 0 316.53 24.91 -7 -4 0 280.32 20.84 7 4 0 335.54 19.59 7 4 0 366.75 24.67 -7 -4 0 276.50 22.19 7 4 0 300.69 22.08 -7 -4 0 321.47 23.18 7 -4 0 305.79 22.04 7 -4 0 261.82 18.14 7 4 0 321.68 18.28 -7 -4 0 350.84 19.51 7 -4 0 311.85 18.60 7 4 0 303.47 18.81 -7 4 0 277.99 18.87 -7 4 0 293.00 19.43 -7 4 0 335.04 19.16 7 4 0 332.51 19.64 7 4 0 339.34 19.52 -7 4 0 268.34 18.46 -7 -4 0 331.77 19.27 -7 -4 0 305.67 18.72 7 -4 0 294.19 24.33 -7 4 0 320.25 19.27 -8 -4 0 6.06 3.21 8 4 0 2.60 4.11 -8 4 0 0.40 1.50 8 4 0 3.01 2.44 8 -4 0 0.61 2.56 8 4 0 4.12 2.38 8 -4 0 5.12 3.33 -8 -4 0 3.75 3.55 -8 -4 0 2.07 2.83 8 4 0 4.39 3.04 8 -4 0 2.79 1.39 -8 -4 0 4.05 1.94 -8 4 0 -0.45 1.69 8 4 0 1.80 1.92 -8 4 0 1.61 1.27 -8 4 0 1.99 2.04 8 -4 0 3.76 2.78 8 -4 0 4.55 3.15 8 4 0 2.36 2.12 8 -4 0 -1.90 4.27 -8 -4 0 4.15 2.06 9 -4 0 1370.67 89.17 -9 4 0 1558.01 88.66 9 4 0 1703.73 91.33 9 -4 0 1385.51 83.62 -9 -4 0 1608.24 89.04 -9 -4 0 1353.15 87.06 9 4 0 1333.48 86.41 -9 4 0 1333.94 82.49 -9 -4 0 1638.01 83.39 9 4 0 1541.32 82.22 9 -4 0 1349.14 83.60 9 4 0 1562.62 83.57 9 -4 0 1324.66 82.67 9 -4 0 1461.33 84.35 -9 4 0 1468.16 83.01 -9 4 0 1307.05 81.89 9 4 0 1644.67 83.63 -9 -4 0 1568.62 83.10 -9 -4 0 1531.25 82.38 -10 4 0 5.68 3.61 10 4 0 1.83 2.23 10 -4 0 0.63 1.81 10 -4 0 4.06 2.83 10 4 0 1.85 3.25 10 4 0 0.78 2.12 10 -4 0 -0.91 2.55 -10 4 0 1.16 1.88 -10 -4 0 0.90 1.66 10 -4 0 -1.23 2.13 -10 4 0 0.38 2.11 -11 4 0 51.96 6.85 11 4 0 34.32 4.20 11 -4 0 55.00 5.22 -11 -4 0 54.28 4.45 11 4 0 48.15 4.62 -11 4 0 46.10 3.92 11 4 0 39.85 4.30 11 -4 0 40.31 4.55 11 -4 0 44.70 5.09 -11 4 0 50.02 4.37 12 4 0 2.24 1.21 12 4 0 -0.76 1.11 12 -4 0 1.72 1.67 -12 -4 0 1.85 0.97 12 -4 0 0.61 1.17 -12 4 0 2.34 1.23 12 4 0 -0.13 1.26 0 -5 0 -0.38 1.50 0 5 0 0.16 1.77 0 5 0 0.75 1.03 0 -5 0 0.59 0.93 0 5 0 1.01 1.64 0 -5 0 0.19 1.43 1 -5 0 490.22 29.34 -1 5 0 496.32 29.30 1 5 0 479.88 28.44 -1 -5 0 487.80 29.34 1 -5 0 454.75 29.13 -1 5 0 457.88 29.35 1 -5 0 463.82 28.53 -1 5 0 452.96 28.96 -1 -5 0 516.55 29.03 1 -5 0 505.12 27.83 1 5 0 577.84 28.09 -1 -5 0 490.28 27.75 1 5 0 565.97 27.78 1 5 0 485.09 27.82 1 -5 0 455.77 27.73 1 -5 0 408.17 27.73 1 -5 0 522.19 27.84 2 5 0 15.78 3.01 2 -5 0 19.56 2.50 -2 5 0 20.29 3.12 -2 -5 0 17.35 3.11 -2 -5 0 19.47 2.97 2 -5 0 17.56 1.87 2 5 0 18.31 2.79 -2 5 0 19.04 3.08 2 -5 0 19.70 2.73 2 -5 0 16.26 2.88 -2 5 0 18.35 3.29 2 -5 0 19.43 3.14 2 5 0 21.88 3.26 2 -5 0 12.61 1.87 -2 -5 0 14.52 1.69 2 -5 0 18.45 1.92 -2 -5 0 17.91 1.86 2 5 0 19.27 1.88 2 -5 0 17.43 1.80 2 -5 0 14.65 2.77 -3 5 0 238.32 17.75 3 5 0 325.22 18.48 3 -5 0 270.03 17.45 -3 -5 0 269.20 17.85 3 5 0 274.48 18.56 -3 -5 0 274.93 18.15 -3 -5 0 292.81 18.54 -3 5 0 265.34 18.67 3 5 0 251.00 17.60 -3 -5 0 275.65 15.98 3 -5 0 250.57 15.90 -3 5 0 297.73 16.41 3 -5 0 263.87 16.03 3 -5 0 279.24 16.08 3 5 0 276.40 15.74 3 -5 0 279.10 16.16 -3 -5 0 257.92 17.97 4 5 0 1.54 2.80 -4 -5 0 0.89 1.87 4 -5 0 3.43 2.44 -4 5 0 3.39 1.42 -4 5 0 1.39 2.46 4 5 0 3.50 2.87 -4 5 0 2.15 2.23 -4 5 0 5.10 3.34 -4 -5 0 6.40 2.78 4 5 0 2.36 2.26 4 5 0 1.97 1.58 4 -5 0 3.24 1.54 -4 -5 0 2.27 1.20 4 5 0 3.05 1.39 4 -5 0 2.88 1.55 -4 -5 0 1.21 1.39 -4 5 0 3.93 1.82 4 -5 0 2.85 1.51 4 5 0 3.72 1.30 4 -5 0 3.28 1.29 4 -5 0 6.47 1.66 -4 -5 0 5.32 2.47 -4 -5 0 4.20 1.58 5 -5 0 61.17 6.90 5 5 0 85.16 8.17 -5 5 0 51.19 7.34 -5 5 0 48.63 4.07 5 -5 0 45.70 4.97 -5 -5 0 50.30 5.47 -5 -5 0 71.46 7.53 -5 5 0 58.81 6.31 5 5 0 74.78 6.99 5 5 0 63.29 7.48 -5 -5 0 69.26 5.00 5 -5 0 57.94 4.62 5 -5 0 39.51 4.00 -5 -5 0 72.31 4.74 5 5 0 63.64 4.12 5 5 0 70.76 4.76 -5 5 0 51.58 4.82 5 -5 0 46.32 4.37 5 -5 0 61.96 4.79 -5 -5 0 71.35 4.50 5 5 0 72.24 5.08 -5 -5 0 73.46 5.06 -5 -5 0 59.56 6.40 5 -5 0 53.76 4.92 6 -5 0 499.29 33.29 -6 -5 0 548.36 34.18 6 5 0 730.15 38.44 6 -5 0 591.57 36.79 -6 5 0 573.67 38.09 6 5 0 588.80 37.14 6 -5 0 534.07 35.04 -6 -5 0 628.20 37.10 6 -5 0 434.59 31.58 -6 -5 0 646.11 32.66 6 -5 0 509.77 32.11 -6 5 0 590.04 33.18 6 5 0 577.58 31.75 -6 -5 0 640.30 33.00 -6 -5 0 647.37 32.32 6 -5 0 590.65 33.38 -6 5 0 506.80 32.06 -6 -5 0 595.04 32.82 -6 -5 0 576.86 35.10 7 5 0 180.25 14.99 7 5 0 151.58 10.21 -7 5 0 127.96 14.33 7 -5 0 131.43 10.24 -7 5 0 128.18 9.05 7 5 0 137.80 12.40 7 -5 0 121.89 11.86 -7 -5 0 153.09 13.28 -7 -5 0 138.13 13.24 7 -5 0 130.30 9.25 7 5 0 149.45 9.69 -7 5 0 136.34 10.14 -7 -5 0 145.56 9.96 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3.75 10 -5 0 25.19 4.20 -10 5 0 22.70 5.73 10 5 0 23.51 3.67 10 5 0 28.94 3.91 -10 -5 0 35.03 3.79 -10 -5 0 24.03 3.03 10 -5 0 34.52 4.58 10 -5 0 27.22 4.51 -10 5 0 34.64 3.78 -10 -5 0 28.91 3.53 11 5 0 40.46 4.38 11 -5 0 50.93 5.19 -11 5 0 53.82 7.01 -11 -5 0 50.03 4.48 11 5 0 47.82 4.77 11 -5 0 64.48 5.77 -11 5 0 59.18 4.65 -11 -5 0 50.31 4.11 11 5 0 45.19 4.56 11 -5 0 45.32 4.86 -11 5 0 60.91 4.50 12 -5 0 148.91 9.03 -12 5 0 167.05 8.61 12 5 0 142.96 8.49 0 6 0 314.90 20.13 0 -6 0 318.96 20.33 0 6 0 350.58 20.71 0 -6 0 298.05 20.18 0 6 0 323.13 20.59 0 -6 0 299.93 20.48 0 -6 0 333.79 18.92 0 6 0 360.61 19.02 0 -6 0 297.22 20.39 -1 -6 0 216.89 13.71 1 6 0 208.06 13.23 -1 6 0 223.68 14.19 1 -6 0 185.63 13.75 -1 -6 0 210.82 14.18 -1 6 0 182.43 14.03 1 6 0 211.55 14.03 1 -6 0 223.14 13.43 1 -6 0 211.00 14.14 -1 -6 0 217.50 13.75 -1 6 0 192.31 13.68 1 6 0 217.20 12.52 -1 -6 0 210.62 12.39 1 -6 0 216.16 12.40 1 -6 0 179.49 12.29 1 6 0 258.53 12.82 -1 -6 0 194.93 14.12 1 -6 0 196.02 13.78 1 -6 0 214.66 14.32 -2 6 0 47.28 4.64 -2 6 0 45.84 4.93 -2 -6 0 62.60 5.89 2 6 0 59.91 5.81 -2 -6 0 54.68 5.39 2 -6 0 53.39 3.96 2 -6 0 48.46 5.52 2 -6 0 50.15 5.39 -2 6 0 45.15 5.26 2 6 0 63.00 5.55 -2 6 0 54.47 5.87 2 -6 0 49.47 4.90 2 -6 0 50.86 3.92 2 -6 0 51.51 3.99 2 6 0 62.61 3.99 -2 -6 0 55.14 3.96 2 -6 0 47.25 3.78 -2 -6 0 53.68 3.82 -2 6 0 53.12 3.65 2 -6 0 53.73 5.64 -2 -6 0 59.08 5.76 3 6 0 110.69 7.49 -3 6 0 112.51 9.20 3 -6 0 103.21 7.20 3 6 0 120.40 9.12 3 6 0 116.25 9.67 -3 6 0 101.76 9.62 -3 -6 0 115.13 9.27 -3 -6 0 129.06 9.79 3 6 0 118.06 6.80 -3 -6 0 109.98 7.19 -3 -6 0 109.86 7.08 3 -6 0 87.36 6.87 3 -6 0 105.52 7.14 3 -6 0 108.29 7.23 3 6 0 117.86 6.93 3 -6 0 108.19 7.26 -3 -6 0 102.89 9.08 -4 6 0 132.71 10.86 4 6 0 181.17 13.55 -4 6 0 151.77 12.08 -4 -6 0 184.93 13.57 4 6 0 173.17 13.69 -4 -6 0 181.14 13.67 4 6 0 183.72 13.01 -4 6 0 183.92 14.64 4 6 0 185.95 10.38 4 6 0 198.27 11.14 -4 -6 0 183.62 10.45 4 -6 0 160.69 10.60 -4 -6 0 163.79 10.71 4 -6 0 139.11 10.24 4 -6 0 173.19 10.71 -4 -6 0 172.07 10.75 -4 6 0 162.74 10.60 4 -6 0 180.40 10.97 5 -6 0 49.00 4.83 -5 6 0 52.01 4.27 5 6 0 66.45 7.41 -5 6 0 67.99 8.16 5 6 0 51.80 6.26 -5 -6 0 53.57 6.90 5 6 0 59.14 7.46 -5 6 0 55.40 7.83 -5 6 0 46.73 5.74 -5 -6 0 53.58 6.93 5 6 0 57.78 4.26 -5 -6 0 54.83 4.06 5 6 0 50.00 3.70 -5 -6 0 55.51 4.64 5 -6 0 49.74 4.06 5 6 0 60.65 4.89 5 -6 0 45.23 4.33 -5 -6 0 56.86 4.32 -5 -6 0 54.93 4.58 5 -6 0 61.34 4.99 -5 -6 0 53.88 6.47 -6 6 0 29.79 6.44 6 6 0 46.17 6.86 6 6 0 36.46 6.24 6 -6 0 29.00 4.85 -6 -6 0 40.59 6.25 -6 6 0 31.27 3.83 -6 -6 0 36.07 3.75 6 -6 0 28.78 2.95 -6 -6 0 45.63 3.72 6 -6 0 28.94 3.31 6 6 0 32.70 2.78 -6 -6 0 34.71 3.15 -6 -6 0 40.36 5.50 6 -6 0 39.14 4.31 -6 6 0 39.26 4.12 6 6 0 40.22 4.20 -6 -6 0 35.80 3.74 6 6 0 41.01 4.06 6 -6 0 30.06 4.02 -7 6 0 29.61 3.31 7 -6 0 30.57 4.18 7 6 0 26.45 3.73 7 6 0 26.91 6.04 -7 6 0 27.87 6.72 -7 -6 0 24.18 5.14 -7 -6 0 24.50 5.69 7 -6 0 21.60 4.61 7 6 0 27.67 5.09 -7 6 0 29.29 3.84 -7 6 0 31.45 3.44 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140.52 9.91 2 -8 0 173.04 11.02 -2 -8 0 166.92 11.49 -2 8 0 160.40 11.45 2 8 0 137.33 10.49 2 8 0 156.25 10.74 2 -8 0 149.24 12.16 2 8 0 170.25 12.22 -2 8 0 163.70 12.20 2 -8 0 167.28 12.59 2 8 0 173.48 12.66 -2 -8 0 172.35 12.71 -2 -8 0 157.82 11.99 -2 8 0 133.60 12.26 -2 -8 0 156.19 9.62 -2 8 0 156.87 9.57 2 -8 0 145.96 9.75 -2 -8 0 172.70 9.99 2 -8 0 166.66 9.91 -2 8 0 156.74 9.93 2 -8 0 133.61 12.06 -2 -8 0 166.82 12.74 3 -8 0 131.78 8.69 3 -8 0 138.96 9.92 3 8 0 114.02 8.74 3 8 0 133.90 8.96 -3 8 0 135.95 11.95 3 8 0 134.55 11.43 -3 -8 0 124.19 10.81 -3 -8 0 123.08 11.04 3 -8 0 118.91 8.22 -3 -8 0 126.50 8.32 3 -8 0 144.23 8.58 -3 8 0 116.96 7.78 3 8 0 124.58 7.87 3 8 0 125.09 7.73 3 -8 0 134.51 8.63 -3 -8 0 126.05 11.05 -3 8 0 136.55 8.55 -3 -8 0 117.69 8.27 4 -8 0 721.96 49.18 4 -8 0 799.59 47.52 4 8 0 790.20 47.30 -4 8 0 920.66 53.07 -4 -8 0 942.30 51.77 4 8 0 973.48 52.37 -4 -8 0 908.51 51.36 4 8 0 921.40 50.74 4 8 0 895.20 46.93 -4 -8 0 892.97 46.89 4 -8 0 613.18 46.73 4 -8 0 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12.36 7 4 -9 174.07 12.41 7 -4 -9 173.38 11.45 -7 -4 9 194.78 12.84 -7 4 9 206.59 12.39 -7 4 9 147.66 11.48 -7 -4 9 203.51 13.24 -7 4 9 177.56 12.49 -7 -4 9 181.78 13.22 7 -4 -9 194.08 17.45 -7 4 9 179.33 12.76 6 -4 -9 242.10 19.89 -6 4 9 232.53 14.32 -6 -4 9 202.92 13.95 -6 4 9 227.91 14.90 -6 -4 9 234.67 14.57 -6 4 9 192.07 19.17 -6 4 9 208.98 14.58 6 4 -9 209.90 14.74 -6 4 9 187.73 14.42 -6 -4 9 212.33 14.65 -6 -4 9 207.63 14.75 -6 4 9 189.28 13.68 -6 -4 9 272.07 15.50 -6 4 9 231.76 14.59 -6 -4 9 225.08 15.70 -6 4 9 215.41 14.65 6 -4 -9 210.54 19.26 -5 -4 9 1.95 2.21 -5 4 9 1.13 2.05 5 4 -9 4.47 4.02 5 -4 -9 -0.90 2.85 -5 4 9 3.53 2.25 -5 4 9 1.51 2.35 -5 -4 9 -0.70 2.53 -5 4 9 1.74 1.46 -5 -4 9 -0.26 2.35 -5 4 9 2.50 1.84 -5 -4 9 0.88 2.25 -5 -4 9 0.60 2.04 -5 4 9 1.52 1.84 -5 -4 9 2.73 3.51 5 4 -9 2.36 2.64 -5 -4 9 0.60 1.71 -5 4 9 2.94 2.19 4 -4 -9 113.00 13.36 4 -4 -9 129.89 13.38 -4 -4 9 156.32 10.51 4 4 -9 176.96 14.54 -4 4 9 146.37 9.90 -4 4 9 106.95 13.32 -4 4 9 140.28 11.10 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372.00 22.78 -1 -4 9 343.06 23.51 -1 -4 9 315.40 21.67 -1 -4 9 365.78 22.46 1 4 -9 296.25 27.21 -1 -4 9 373.03 21.39 -1 4 9 373.91 21.96 -1 4 9 369.27 22.05 1 4 -9 370.96 21.68 1 4 -9 377.18 22.95 1 -4 -9 336.25 21.50 0 -4 -9 2.70 2.88 0 4 -9 3.70 3.68 0 4 -9 5.63 3.64 0 4 9 6.03 2.08 0 4 9 11.20 3.01 0 -4 9 4.98 2.83 0 4 9 5.67 2.38 0 -4 9 3.18 2.87 0 -4 9 2.98 1.66 0 4 9 6.42 2.03 0 -4 9 9.16 2.00 0 4 -9 5.45 1.99 0 -4 -9 4.55 1.61 0 -4 9 4.35 2.77 -1 4 -9 192.64 15.37 1 -4 9 177.44 13.45 1 4 9 197.17 12.38 1 -4 9 189.61 11.94 1 4 9 213.51 12.55 -1 4 -9 192.47 12.49 -1 4 -9 194.38 13.65 -1 4 -9 152.79 11.75 1 -4 9 183.83 13.21 -1 -4 -9 169.84 11.76 2 -4 9 15.72 2.75 2 4 9 16.37 2.58 2 -4 9 12.32 2.87 2 4 9 20.42 2.67 2 -4 9 16.17 2.28 2 4 9 22.36 2.64 -2 -4 -9 18.79 2.85 -2 4 -9 20.21 3.43 -2 4 -9 11.62 2.07 -2 -4 -9 14.87 2.26 3 -4 9 20.34 2.72 3 4 9 21.79 2.45 3 4 9 23.79 2.41 -3 4 -9 17.25 2.49 -3 -4 -9 16.85 2.13 4 4 9 37.05 2.66 4 4 9 36.90 2.38 -13 5 9 8.25 1.25 13 5 -9 7.39 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110.53 8.22 -12 6 10 10.77 1.35 -12 -6 10 8.87 1.43 -11 6 10 2.52 1.26 -11 -6 10 2.40 1.33 -11 -6 10 0.31 1.47 -10 6 10 -0.46 1.31 -10 -6 10 3.03 1.26 -10 6 10 0.19 1.67 -10 -6 10 2.83 1.94 -9 6 10 1.89 1.99 -9 6 10 2.91 1.57 -9 -6 10 0.92 1.41 9 6 -10 2.64 1.71 -9 -6 10 1.99 1.72 -9 -6 10 0.94 2.00 -8 6 10 207.14 13.01 -8 6 10 220.59 14.00 8 6 -10 188.31 13.61 8 -6 -10 188.16 12.90 -8 -6 10 210.19 13.45 -8 -6 10 207.92 13.85 -7 6 10 118.54 8.50 -7 -6 10 114.60 7.82 7 6 -10 104.86 8.48 7 -6 -10 85.83 7.10 7 -6 -10 81.36 7.16 -7 -6 10 116.68 8.16 -7 -6 10 106.81 8.35 -7 6 10 108.35 7.96 -7 6 10 110.52 8.24 -6 6 10 18.10 3.28 -6 6 10 21.39 2.63 -6 -6 10 21.54 3.09 6 6 -10 23.52 3.63 6 -6 -10 13.76 2.37 -6 -6 10 23.34 3.35 -6 -6 10 26.41 3.80 -6 -6 10 16.23 3.11 -6 6 10 18.56 3.14 -6 6 10 16.20 3.12 -5 6 10 10.18 1.90 5 6 -10 13.20 3.11 -5 -6 10 10.33 3.02 -5 -6 10 11.65 2.69 -5 -6 10 13.71 2.99 -5 -6 10 13.73 2.97 -5 6 10 19.71 3.06 -5 -6 10 13.69 4.05 -5 6 10 14.08 2.81 -4 6 10 64.96 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10.57 -9 -2 11 155.38 10.51 -9 2 11 172.76 10.65 -8 -2 11 93.91 6.91 -8 -2 11 86.27 6.68 -8 2 11 101.67 6.81 -7 2 11 18.34 2.60 -7 -2 11 15.51 2.75 -7 2 11 16.04 2.58 -7 -2 11 16.50 3.02 -7 2 11 20.08 3.08 -7 -2 11 21.59 2.95 -7 2 11 22.40 2.74 -6 2 11 218.89 15.12 -6 2 11 239.50 14.59 -6 -2 11 257.85 15.14 -6 2 11 196.75 14.50 -6 -2 11 230.97 15.21 -6 2 11 232.45 15.18 -6 -2 11 257.28 15.11 -6 2 11 250.86 14.82 -5 2 11 45.66 5.01 -5 -2 11 50.65 5.47 -5 2 11 49.44 4.24 -5 -2 11 53.56 4.70 -5 2 11 40.46 4.38 -5 -2 11 54.57 5.03 -5 2 11 50.37 4.79 -5 2 11 43.29 4.74 -5 2 11 48.23 4.35 -4 2 11 -0.54 2.07 -4 -2 11 -1.52 2.43 -4 2 11 0.49 1.90 -4 -2 11 0.53 2.12 -4 -2 11 0.23 1.97 -4 2 11 1.01 1.67 -3 2 11 81.77 7.10 -3 -2 11 81.24 7.40 -3 2 11 81.52 6.93 -3 -2 11 80.30 7.20 -3 2 11 94.74 6.61 -2 2 11 9.05 2.48 -2 -2 11 9.13 2.59 -2 2 11 5.44 2.18 -2 -2 11 6.40 2.35 -1 -2 11 125.23 9.15 -1 2 11 123.23 8.83 -1 -2 11 122.58 9.05 -1 2 11 134.22 8.35 0 -2 11 -0.15 1.33 0 2 11 1.75 1.30 0 -2 11 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15.67 -3 -3 11 237.99 16.24 -3 -3 11 249.23 16.07 -3 3 11 260.57 15.25 -3 3 11 243.75 15.24 -3 3 11 228.01 15.49 -2 -3 11 17.46 3.32 -2 3 11 22.34 3.04 -2 -3 11 15.68 3.08 -2 3 11 25.98 2.87 -2 3 11 20.33 2.58 -1 -3 11 17.07 2.78 -1 3 11 10.17 2.12 -1 -3 11 15.49 2.71 0 -3 11 3.39 1.50 1 -3 11 0.56 0.81 1 3 11 0.21 0.62 -11 -4 11 2.66 1.29 -11 -4 11 2.74 1.28 -11 4 11 1.43 0.94 -11 -4 11 1.93 0.86 -10 -4 11 37.30 3.45 -10 -4 11 30.98 3.43 -10 -4 11 34.24 3.18 -10 4 11 40.19 3.32 -9 -4 11 2.18 1.58 -9 -4 11 3.18 1.80 -9 4 11 0.58 1.30 -9 -4 11 3.18 1.53 -8 -4 11 115.69 8.49 -8 -4 11 112.98 8.68 -8 4 11 116.31 8.81 -8 -4 11 130.02 8.50 -8 4 11 127.41 8.31 -7 -4 11 22.16 3.35 -7 -4 11 25.85 3.17 -7 -4 11 25.53 3.45 -7 4 11 28.87 3.51 -7 -4 11 28.89 3.25 -7 4 11 22.34 2.78 -7 4 11 22.16 3.33 -6 -4 11 14.64 2.56 -6 -4 11 13.04 2.75 -6 4 11 10.99 2.25 -6 4 11 12.18 2.52 -6 -4 11 10.37 2.40 -5 -4 11 1.84 2.43 -5 -4 11 0.94 2.01 -5 -4 11 4.44 1.98 -5 -4 11 2.27 2.06 -5 4 11 5.28 1.83 -5 4 11 3.26 1.81 -5 4 11 4.91 1.62 -5 4 11 3.85 1.65 -4 -4 11 60.35 6.12 -4 -4 11 59.29 5.76 -4 -4 11 55.48 5.38 -4 4 11 65.38 5.17 -4 4 11 62.48 5.33 4 4 -11 52.09 6.97 -4 4 11 55.14 5.37 -3 -4 11 1.46 2.34 -3 4 11 1.09 1.74 -3 -4 11 1.32 2.20 -3 4 11 2.79 1.59 -3 4 11 1.31 1.61 -2 -4 11 7.64 2.55 -2 4 11 3.12 1.79 -2 -4 11 3.67 2.14 -2 4 11 5.24 1.53 -2 4 11 6.87 1.77 -1 -4 11 31.16 3.73 -1 -4 11 34.18 3.92 -1 4 11 40.42 3.37 -1 4 11 32.69 3.20 0 -4 11 10.22 1.92 0 4 11 10.55 1.57 1 -4 11 123.82 8.42 1 4 11 159.70 8.50 -11 -5 11 25.75 2.49 -11 -5 11 26.39 2.56 -11 5 11 30.66 2.43 -10 -5 11 4.03 1.51 -10 -5 11 2.82 1.62 -10 5 11 3.86 1.25 -10 -5 11 4.53 1.25 -9 -5 11 8.17 1.91 -9 -5 11 6.92 2.06 -9 5 11 8.77 1.72 -9 -5 11 9.19 1.86 -8 -5 11 18.38 2.65 -8 -5 11 14.52 2.79 -8 5 11 17.23 2.34 -8 -5 11 15.11 2.38 -8 5 11 16.47 2.97 -7 -5 11 6.67 2.19 -7 -5 11 5.37 1.92 -7 -5 11 4.56 2.16 -7 5 11 5.88 1.99 -7 -5 11 3.91 1.74 -7 5 11 2.57 1.98 -6 -5 11 1.51 1.66 -6 -5 11 0.22 1.90 -6 5 11 0.92 1.58 -6 5 11 0.64 1.74 6 5 -11 -1.09 2.65 -6 5 11 2.07 1.25 -5 -5 11 59.44 6.26 -5 -5 11 59.09 5.49 -5 -5 11 57.99 5.28 -5 -5 11 56.45 5.49 -5 5 11 68.78 5.38 -5 5 11 67.13 5.59 -5 5 11 62.26 5.18 -4 -5 11 255.60 17.44 -4 -5 11 244.94 16.49 -4 5 11 273.80 16.29 -4 5 11 279.22 16.59 4 5 -11 234.27 19.02 -3 -5 11 319.07 21.73 -3 -5 11 333.23 21.56 -3 5 11 350.62 20.73 -3 5 11 362.80 20.96 -2 -5 11 101.28 8.06 -2 -5 11 105.62 8.08 -2 5 11 108.36 7.23 -2 5 11 96.69 7.25 -1 -5 11 65.20 5.91 -1 -5 11 69.14 6.06 -1 5 11 84.16 5.60 -1 5 11 83.84 5.61 0 -5 11 2.53 1.47 0 5 11 3.42 1.07 0 5 11 3.05 1.05 1 5 11 2.00 0.59 -11 -6 11 17.00 1.72 -11 -6 11 14.99 1.86 -11 6 11 18.23 1.62 -10 -6 11 139.20 8.84 -10 -6 11 143.40 9.12 -10 6 11 135.19 8.56 -9 -6 11 214.12 13.69 -9 -6 11 210.42 13.96 -9 6 11 246.75 14.27 -8 -6 11 107.16 7.63 -8 -6 11 104.62 7.95 -8 6 11 115.43 8.13 -8 6 11 109.01 7.21 -7 -6 11 17.23 2.90 -7 -6 11 15.45 2.59 -7 -6 11 19.65 3.00 -7 6 11 19.38 2.83 -7 6 11 17.81 2.80 -7 6 11 19.69 2.23 -6 -6 11 36.43 3.84 -6 -6 11 38.04 4.11 -6 6 11 33.97 3.62 -6 6 11 33.08 3.80 -6 6 11 38.30 3.92 -5 -6 11 1.76 2.29 -5 -6 11 3.72 2.09 -5 6 11 1.05 1.47 -5 6 11 2.77 1.82 -5 6 11 1.01 1.47 -4 -6 11 236.29 16.08 -4 -6 11 217.06 15.01 -4 6 11 255.23 14.95 -4 6 11 239.71 15.05 -3 -6 11 4.11 2.46 -3 -6 11 3.68 2.27 -3 6 11 1.41 1.40 -3 6 11 1.02 1.39 -2 -6 11 58.58 5.92 -2 -6 11 61.03 5.88 -2 6 11 75.45 5.31 -2 6 11 76.19 5.44 -1 -6 11 21.77 2.76 -1 -6 11 18.27 2.78 -1 6 11 17.14 2.15 -1 6 11 21.80 2.29 0 -6 11 210.50 12.90 0 6 11 245.92 12.57 0 6 11 237.70 12.53 -11 -7 11 1.01 0.81 -10 -7 11 0.19 1.04 -10 -7 11 1.36 1.40 -10 7 11 -0.65 0.85 -9 -7 11 74.66 5.34 -9 -7 11 76.37 5.72 -9 7 11 74.30 5.73 -9 7 11 69.43 4.87 -8 -7 11 14.41 2.33 -8 -7 11 18.27 2.68 -8 7 11 17.73 2.66 -7 -7 11 15.62 2.66 -7 -7 11 10.17 2.12 -7 -7 11 13.61 2.53 -7 7 11 10.48 2.22 -7 7 11 12.83 2.53 -6 -7 11 12.94 2.98 -6 -7 11 12.41 2.33 -6 -7 11 12.94 2.51 -6 7 11 11.69 2.22 -6 7 11 14.48 2.41 -6 7 11 13.86 2.44 6 7 -11 13.59 1.98 -5 -7 11 79.35 6.85 -5 -7 11 68.63 5.83 -5 7 11 77.58 5.70 -5 7 11 78.83 5.93 -5 7 11 62.03 5.39 -4 -7 11 0.84 2.07 -4 -7 11 1.09 1.88 -4 7 11 2.64 1.49 -4 7 11 0.69 1.47 -3 -7 11 11.79 2.87 -3 -7 11 16.52 2.93 -3 7 11 15.07 2.15 -3 7 11 19.76 2.48 -2 -7 11 9.99 2.42 -2 -7 11 16.40 2.76 -2 7 11 12.96 1.88 -2 7 11 12.50 1.98 -1 -7 11 28.73 3.06 -1 -7 11 27.32 3.18 -1 7 11 27.79 2.56 -1 7 11 27.49 2.66 0 -7 11 22.80 2.28 0 7 11 20.78 1.88 0 7 11 20.93 1.90 -10 -8 11 129.65 8.22 -9 -8 11 91.00 6.01 -9 -8 11 88.99 6.34 -9 8 11 86.54 6.33 -8 -8 11 124.58 8.29 -8 -8 11 118.39 8.55 -8 8 11 140.24 8.84 -7 -8 11 57.96 4.83 -7 -8 11 68.10 5.32 -7 8 11 59.08 5.00 -7 8 11 68.82 5.37 -6 -8 11 89.40 7.27 -6 -8 11 85.82 6.56 -6 8 11 89.52 6.49 -6 8 11 83.29 6.39 -5 -8 11 1.71 1.80 -5 8 11 3.27 1.51 -5 8 11 3.96 1.61 -5 8 11 3.82 1.55 -4 -8 11 126.67 9.51 -4 -8 11 123.75 8.82 -4 -8 11 109.77 8.35 -4 8 11 135.09 8.39 -4 8 11 124.97 8.48 -3 -8 11 26.55 3.67 -3 -8 11 29.07 3.53 -3 8 11 27.88 2.79 -3 8 11 29.08 2.94 -2 -8 11 14.43 2.49 -2 -8 11 17.42 2.63 -2 8 11 11.55 1.72 -2 8 11 12.09 1.87 -1 -8 11 21.74 2.50 -1 -8 11 19.33 2.61 -1 8 11 25.35 2.20 -1 8 11 27.53 2.34 0 -8 11 57.79 4.37 0 8 11 65.92 4.12 0 8 11 72.45 4.24 -10 -9 11 4.09 1.01 -9 -9 11 108.43 7.41 -9 9 11 118.71 7.48 -8 -9 11 3.07 1.47 -8 9 11 3.67 1.45 -7 -9 11 106.80 7.70 -7 9 11 120.35 7.94 -6 -9 11 1.30 1.70 -6 -9 11 0.45 1.54 -6 9 11 0.56 1.37 -6 9 11 0.72 1.27 -5 -9 11 -1.46 1.69 -5 9 11 1.05 1.25 -5 9 11 -0.85 1.31 -5 9 11 0.49 1.22 -4 -9 11 19.07 3.11 -4 9 11 18.89 2.28 -4 9 11 20.37 2.46 -3 -9 11 2.44 1.89 -3 9 11 4.05 1.29 -3 9 11 5.38 1.35 -2 -9 11 -0.16 1.34 -2 -9 11 1.04 1.36 -2 9 11 -0.09 0.93 -2 9 11 0.20 0.89 -1 -9 11 25.37 2.66 -1 9 11 29.72 2.36 -9 -10 11 26.28 2.31 -8 -10 11 62.36 4.80 -8 10 11 74.67 5.00 -7 -10 11 55.22 4.52 -7 10 11 67.19 4.76 -6 -10 11 40.36 3.98 -6 10 11 41.56 3.40 -6 10 11 37.31 3.37 -5 -10 11 9.09 2.37 -5 10 11 13.60 1.89 -4 -10 11 111.12 8.31 -4 10 11 117.53 7.39 -4 10 11 111.49 7.43 -3 -10 11 64.56 5.19 -3 10 11 58.28 4.33 -3 10 11 64.43 4.45 -2 -10 11 0.59 1.07 -2 -10 11 1.39 1.05 -2 10 11 0.80 0.69 -2 10 11 0.31 0.78 -8 11 11 22.54 2.10 -7 11 11 149.45 9.27 -6 -11 11 5.70 1.66 -5 -11 11 9.94 2.00 -5 11 11 5.04 1.20 -4 -11 11 0.78 1.33 -4 11 11 1.64 0.87 -3 -11 11 40.01 3.58 -3 11 11 43.34 3.07 -7 12 11 0.49 0.63 -5 -12 11 1.96 1.08 -4 -12 11 11.83 1.74 -10 0 12 199.72 12.72 -10 0 12 242.78 13.02 -9 0 12 31.07 2.84 -9 0 12 33.14 2.92 -8 0 12 349.76 21.24 -8 0 12 382.24 21.44 -7 0 12 5.79 1.67 -7 0 12 8.46 1.70 -6 0 12 34.57 3.52 -5 0 12 0.55 1.54 -4 0 12 277.92 16.83 -4 0 12 263.53 16.52 -3 0 12 98.94 7.21 -3 0 12 100.43 7.07 -2 0 12 -0.12 1.14 -10 -1 12 30.72 2.45 -10 -1 12 30.08 2.41 -10 1 12 27.96 2.41 -9 1 12 37.72 3.00 -9 -1 12 31.81 3.07 -9 -1 12 37.22 3.12 -9 1 12 37.20 3.13 -8 1 12 7.97 1.59 -8 -1 12 11.56 1.88 -8 -1 12 10.27 1.79 -8 1 12 10.64 1.74 -7 -1 12 25.77 2.69 -7 1 12 23.04 2.53 -6 -1 12 9.87 2.14 -5 1 12 -1.39 1.81 -5 -1 12 -0.19 1.58 -5 1 12 0.62 1.13 -4 1 12 1.24 1.50 -4 -1 12 0.57 1.49 -4 1 12 -0.16 1.48 -4 -1 12 0.16 1.53 -3 -1 12 9.21 2.07 -3 1 12 12.02 1.99 -3 -1 12 8.63 2.01 -2 -1 12 3.14 1.33 -10 -2 12 61.07 4.46 -10 -2 12 65.24 4.44 -10 2 12 68.45 4.46 -9 -2 12 10.26 1.71 -9 -2 12 11.32 1.69 -9 2 12 14.03 1.76 -8 -2 12 84.91 5.84 -8 -2 12 72.18 5.79 -8 -2 12 85.98 5.86 -8 2 12 85.44 5.74 -7 -2 12 35.94 3.24 -7 -2 12 32.69 3.36 -7 2 12 33.43 3.07 -6 -2 12 9.22 2.11 -5 -2 12 -0.57 1.56 -5 -2 12 0.15 1.44 -5 2 12 -0.22 1.09 -4 -2 12 82.66 6.60 -4 -2 12 77.63 6.21 -4 2 12 92.14 5.94 -4 2 12 88.71 5.98 -3 -2 12 16.37 2.55 -3 -2 12 19.86 2.47 -3 2 12 16.21 1.95 -2 -2 12 10.06 1.82 -2 -2 12 9.66 1.69 -2 2 12 10.94 1.33 -1 -2 12 0.70 0.77 -10 -3 12 8.70 1.40 -10 3 12 9.55 1.32 -9 -3 12 2.46 1.20 -9 -3 12 3.96 1.32 -9 3 12 3.57 1.16 -8 -3 12 2.55 1.33 -8 -3 12 -0.13 1.34 -8 3 12 0.30 0.97 -7 -3 12 2.32 1.34 -7 -3 12 2.98 1.72 -6 -3 12 7.44 1.94 -6 3 12 6.70 1.71 -5 -3 12 0.19 1.60 -5 -3 12 1.52 1.42 -5 3 12 3.19 1.46 -4 -3 12 60.50 5.17 -4 -3 12 57.98 4.77 -3 -3 12 14.31 2.35 -3 -3 12 12.85 2.06 -3 3 12 15.48 1.85 -2 -3 12 46.91 3.87 -2 -3 12 47.27 3.79 -1 -3 12 26.90 2.22 -10 -4 12 11.43 1.46 -10 4 12 10.29 1.20 -9 -4 12 39.78 3.23 -9 -4 12 38.54 3.27 -9 4 12 35.87 2.89 -8 -4 12 33.79 3.12 -8 -4 12 36.17 3.34 -7 -4 12 40.26 3.64 -7 -4 12 44.98 3.93 -6 -4 12 39.18 3.84 -6 4 12 45.15 3.84 -5 -4 12 112.52 7.93 -5 4 12 101.26 7.13 -5 4 12 114.41 7.44 -4 -4 12 51.73 4.63 -4 4 12 51.95 4.00 -4 4 12 51.36 4.09 -3 -4 12 40.46 3.94 -3 -4 12 40.50 3.67 -3 4 12 47.35 3.45 -2 -4 12 7.70 1.52 -2 -4 12 9.20 1.57 -2 4 12 11.02 1.30 -2 4 12 7.80 1.07 -10 -5 12 7.49 1.09 -9 -5 12 83.24 5.17 -9 -5 12 83.92 5.27 -8 -5 12 7.12 1.54 -8 -5 12 5.52 1.60 -7 -5 12 47.24 4.08 -6 -5 12 -0.28 1.44 -6 5 12 0.14 1.32 -5 -5 12 30.90 3.28 -5 5 12 23.05 2.49 -5 5 12 23.96 2.63 -4 -5 12 66.83 5.60 -4 5 12 68.82 4.99 -4 5 12 76.82 5.20 -3 -5 12 3.37 1.49 -3 -5 12 3.48 1.31 -3 5 12 5.27 1.19 -3 5 12 3.93 1.10 -2 -5 12 9.02 1.41 -2 -5 12 10.02 1.44 -2 5 12 7.32 1.08 -9 -6 12 44.43 3.41 -8 -6 12 0.23 1.19 -7 -6 12 -0.25 1.30 -6 -6 12 17.07 2.37 -6 6 12 22.67 2.43 -5 -6 12 1.49 1.51 -5 6 12 0.41 1.04 -5 6 12 2.29 1.22 -4 -6 12 73.07 5.67 -4 -6 12 70.39 5.02 -4 6 12 75.72 5.03 -4 6 12 71.37 5.11 -3 -6 12 24.29 2.66 -3 -6 12 22.74 2.34 -3 6 12 30.59 2.35 -3 6 12 26.13 2.35 -2 6 12 56.33 3.65 -9 -7 12 45.32 3.28 -8 -7 12 7.17 1.44 -7 -7 12 210.86 12.79 -5 -7 12 94.02 6.80 -5 7 12 98.10 6.46 -4 -7 12 28.44 2.89 -4 7 12 28.28 2.37 -4 7 12 23.94 2.39 -3 -7 12 266.57 16.30 -3 7 12 289.18 15.95 -3 7 12 270.84 15.97 -8 -8 12 11.30 1.41 -7 -8 12 4.40 1.20 -5 -8 12 1.40 1.11 -5 8 12 1.27 0.86 -4 -8 12 26.27 2.43 -4 8 12 21.65 2.02 TITL ca110121_1_1 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 11.258363 18.230576 10.249878 90.0000 116.2147 90.0000 ZERR 4.00 0.000152 0.000164 0.000141 0.0000 0.0017 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O S UNIT 84.00 96.00 8.00 12.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 92138 _olex2_date_sample_data_collection 2021-01-11 _olex2_date_sample_submission 2021-01-11 _olex2_submission_original_sample_id ca110121_1_1 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.728 _oxdiff_exptl_absorpt_empirical_full_min 0.671