data_mo_170918c_0m_a _audit_creation_date 2017-09-20 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _shelx_SHELXL_version_number '2014/7' _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C16 H11 Cl2 N O2' _chemical_formula_sum 'C16 H11 Cl2 N O2' _chemical_formula_weight 320.16 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 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' 'Cl' 'Cl' 0.1484 0.1585 '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' _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 11.445(13) _cell_length_b 8.726(9) _cell_length_c 14.519(16) _cell_angle_alpha 90 _cell_angle_beta 102.75(5) _cell_angle_gamma 90 _cell_volume 1414(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6993 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 34.39 _cell_measurement_theta_min 2.87 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.461 _exptl_absorpt_correction_T_max 0.7468 _exptl_absorpt_correction_T_min 0.6593 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0718 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8828. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.504 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'block' _exptl_crystal_F_000 656 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_unetI/netI 0.0224 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 10264 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.009 _diffrn_reflns_theta_max 25.009 _diffrn_reflns_theta_min 2.877 _diffrn_ambient_temperature 293.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71076 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2137 _reflns_number_total 2485 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution ? _refine_diff_density_max 0.217 _refine_diff_density_min -0.254 _refine_diff_density_rms 0.044 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 2485 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0320 _refine_ls_restrained_S_all 1.048 _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^)+(0.0493P)^2^+0.3660P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0844 _refine_ls_wR_factor_ref 0.0890 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C5(H5) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13) 2.c Idealised Me refined as rotating group: C16(H16A,H16B,H16C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _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 Cl1 Cl 0.12220(4) 0.10600(5) 0.44638(3) 0.04867(16) Uani 1 1 d . . . . . Cl2 Cl 0.22831(5) 0.70023(6) 0.51440(4) 0.05610(18) Uani 1 1 d . . . . . C1 C 0.12836(14) 0.2656(2) 0.51932(12) 0.0338(4) Uani 1 1 d . . . . . C2 C 0.09316(16) 0.2527(2) 0.60395(13) 0.0404(4) Uani 1 1 d . . . . . H2 H 0.0678 0.1592 0.6233 0.048 Uiso 1 1 calc R . . . . C3 C 0.09658(16) 0.3822(2) 0.65929(12) 0.0404(4) Uani 1 1 d . . . . . H3 H 0.0714 0.3754 0.7158 0.048 Uiso 1 1 calc R . . . . C4 C 0.13643(14) 0.5216(2) 0.63296(11) 0.0319(4) Uani 1 1 d . . . . . C5 C 0.13349(15) 0.6636(2) 0.68839(12) 0.0364(4) Uani 1 1 d . . . . . H5 H 0.0917 0.7499 0.6523 0.044 Uiso 1 1 calc R . . . . C6 C 0.22811(15) 0.70719(19) 0.77131(11) 0.0323(4) Uani 1 1 d . . . . . C7 C 0.34282(15) 0.62967(19) 0.81130(11) 0.0315(4) Uani 1 1 d . . . . . C8 C 0.37613(16) 0.4782(2) 0.82289(13) 0.0399(4) Uani 1 1 d . . . . . H8 H 0.3204 0.4006 0.8035 0.048 Uiso 1 1 calc R . . . . C9 C 0.49486(18) 0.4433(2) 0.86423(15) 0.0517(5) Uani 1 1 d . . . . . H9 H 0.5188 0.3415 0.8726 0.062 Uiso 1 1 calc R . . . . C10 C 0.57698(18) 0.5583(3) 0.89268(16) 0.0568(6) Uani 1 1 d . . . . . H10 H 0.6561 0.5327 0.9195 0.068 Uiso 1 1 calc R . . . . C11 C 0.17359(14) 0.5279(2) 0.54818(12) 0.0330(4) Uani 1 1 d . . . . . C12 C 0.16891(15) 0.4023(2) 0.49018(12) 0.0355(4) Uani 1 1 d . . . . . H12 H 0.1924 0.4094 0.4330 0.043 Uiso 1 1 calc R . . . . C13 C 0.54467(18) 0.7113(2) 0.88235(16) 0.0526(5) Uani 1 1 d . . . . . H13 H 0.6006 0.7886 0.9017 0.063 Uiso 1 1 calc R . . . . C14 C 0.42698(16) 0.7449(2) 0.84251(12) 0.0362(4) Uani 1 1 d . . . . . N15 N 0.37186(14) 0.88949(17) 0.82703(11) 0.0409(4) Uani 1 1 d . . . . . C16 C 0.4317(2) 1.0345(2) 0.85420(16) 0.0579(6) Uani 1 1 d . . . . . H16A H 0.4481 1.0449 0.9217 0.087 Uiso 1 1 calc GR . . . . H16B H 0.3811 1.1171 0.8256 0.087 Uiso 1 1 calc GR . . . . H16C H 0.5056 1.0374 0.8333 0.087 Uiso 1 1 calc GR . . . . C17 C 0.25239(17) 0.8767(2) 0.78902(12) 0.0375(4) Uani 1 1 d . . . . . O18 O 0.18059(13) 0.98074(16) 0.77136(10) 0.0539(4) Uani 1 1 d . . . . . O19 O 0.11507(10) 0.64914(16) 0.78211(9) 0.0420(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0513(3) 0.0379(3) 0.0525(3) -0.0113(2) 0.0023(2) 0.0021(2) Cl2 0.0830(4) 0.0393(3) 0.0491(3) 0.0011(2) 0.0214(3) -0.0202(2) C1 0.0273(8) 0.0333(9) 0.0371(9) -0.0032(7) -0.0010(7) 0.0010(7) C2 0.0415(10) 0.0358(10) 0.0425(10) 0.0046(8) 0.0062(8) -0.0080(8) C3 0.0413(10) 0.0468(12) 0.0347(9) 0.0017(8) 0.0118(8) -0.0058(8) C4 0.0259(8) 0.0358(10) 0.0316(8) -0.0006(7) 0.0016(6) 0.0008(7) C5 0.0338(9) 0.0386(10) 0.0361(9) -0.0009(8) 0.0064(7) 0.0061(7) C6 0.0354(9) 0.0316(9) 0.0311(8) -0.0013(7) 0.0103(7) 0.0011(7) C7 0.0355(9) 0.0297(9) 0.0296(8) -0.0009(7) 0.0076(7) -0.0020(7) C8 0.0407(10) 0.0303(10) 0.0463(10) 0.0003(8) 0.0042(8) -0.0016(7) C9 0.0490(12) 0.0375(11) 0.0623(12) 0.0028(10) -0.0015(10) 0.0070(9) C10 0.0379(10) 0.0568(13) 0.0664(13) -0.0029(11) -0.0084(10) 0.0041(10) C11 0.0307(8) 0.0325(9) 0.0338(8) 0.0036(7) 0.0029(7) -0.0024(7) C12 0.0368(9) 0.0394(10) 0.0304(8) 0.0003(7) 0.0073(7) -0.0016(7) C13 0.0430(11) 0.0472(12) 0.0620(13) -0.0112(10) -0.0002(9) -0.0107(9) C14 0.0418(9) 0.0326(9) 0.0346(9) -0.0031(7) 0.0090(7) -0.0035(7) N15 0.0532(10) 0.0268(8) 0.0439(8) -0.0051(6) 0.0134(7) -0.0056(6) C16 0.0794(15) 0.0329(11) 0.0639(13) -0.0121(10) 0.0213(12) -0.0154(10) C17 0.0527(11) 0.0321(10) 0.0301(8) -0.0009(7) 0.0140(8) 0.0050(8) O18 0.0715(10) 0.0374(8) 0.0521(8) -0.0016(6) 0.0122(7) 0.0183(7) O19 0.0369(7) 0.0504(8) 0.0423(7) -0.0069(6) 0.0167(5) -0.0011(6) _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 Cl1 C1 1.742(2) . ? Cl2 C11 1.741(2) . ? C1 C2 1.380(3) . ? C1 C12 1.380(3) . ? C2 H2 0.9300 . ? C2 C3 1.383(3) . ? C3 H3 0.9300 . ? C3 C4 1.382(3) . ? C4 C5 1.482(3) . ? C4 C11 1.389(3) . ? C5 H5 0.9800 . ? C5 C6 1.480(3) . ? C5 O19 1.428(3) . ? C6 C7 1.477(3) . ? C6 C17 1.517(3) . ? C6 O19 1.430(2) . ? C7 C8 1.375(3) . ? C7 C14 1.397(3) . ? C8 H8 0.9300 . ? C8 C9 1.393(3) . ? C9 H9 0.9300 . ? C9 C10 1.374(3) . ? C10 H10 0.9300 . ? C10 C13 1.385(3) . ? C11 C12 1.375(3) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C13 C14 1.375(3) . ? C14 N15 1.406(3) . ? N15 C16 1.452(3) . ? N15 C17 1.362(3) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 O18 1.213(2) . ? 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 Cl1 119.70(15) . . ? C2 C1 C12 121.86(17) . . ? C12 C1 Cl1 118.43(15) . . ? C1 C2 H2 120.8 . . ? C1 C2 C3 118.32(18) . . ? C3 C2 H2 120.8 . . ? C2 C3 H3 119.1 . . ? C4 C3 C2 121.84(18) . . ? C4 C3 H3 119.1 . . ? C3 C4 C5 122.48(17) . . ? C3 C4 C11 117.63(16) . . ? C11 C4 C5 119.77(17) . . ? C4 C5 H5 114.8 . . ? C6 C5 C4 123.81(15) . . ? C6 C5 H5 114.8 . . ? O19 C5 C4 118.02(16) . . ? O19 C5 H5 114.8 . . ? O19 C5 C6 58.87(12) . . ? C5 C6 C17 117.55(15) . . ? C7 C6 C5 128.99(16) . . ? C7 C6 C17 105.44(15) . . ? O19 C6 C5 58.73(12) . . ? O19 C6 C7 122.81(16) . . ? O19 C6 C17 117.60(14) . . ? C8 C7 C6 133.34(16) . . ? C8 C7 C14 119.95(17) . . ? C14 C7 C6 106.70(17) . . ? C7 C8 H8 120.6 . . ? C7 C8 C9 118.72(17) . . ? C9 C8 H8 120.6 . . ? C8 C9 H9 119.8 . . ? C10 C9 C8 120.5(2) . . ? C10 C9 H9 119.8 . . ? C9 C10 H10 119.2 . . ? C9 C10 C13 121.5(2) . . ? C13 C10 H10 119.2 . . ? C4 C11 Cl2 118.88(14) . . ? C12 C11 Cl2 118.91(15) . . ? C12 C11 C4 122.21(17) . . ? C1 C12 H12 120.9 . . ? C11 C12 C1 118.10(17) . . ? C11 C12 H12 120.9 . . ? C10 C13 H13 121.2 . . ? C14 C13 C10 117.69(18) . . ? C14 C13 H13 121.2 . . ? C7 C14 N15 109.94(17) . . ? C13 C14 C7 121.61(18) . . ? C13 C14 N15 128.45(17) . . ? C14 N15 C16 124.78(18) . . ? C17 N15 C14 111.49(15) . . ? C17 N15 C16 123.59(17) . . ? N15 C16 H16A 109.5 . . ? N15 C16 H16B 109.5 . . ? N15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N15 C17 C6 106.18(14) . . ? O18 C17 C6 127.14(18) . . ? O18 C17 N15 126.66(18) . . ? C5 O19 C6 62.41(11) . . ? 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 Cl1 C1 C2 C3 -178.59(13) . . . . ? Cl1 C1 C12 C11 -179.97(12) . . . . ? Cl2 C11 C12 C1 178.26(12) . . . . ? C1 C2 C3 C4 -1.4(3) . . . . ? C2 C1 C12 C11 0.0(3) . . . . ? C2 C3 C4 C5 176.05(16) . . . . ? C2 C3 C4 C11 -0.1(3) . . . . ? C3 C4 C5 C6 84.2(2) . . . . ? C3 C4 C5 O19 14.6(2) . . . . ? C3 C4 C11 Cl2 -178.21(13) . . . . ? C3 C4 C11 C12 1.6(2) . . . . ? C4 C5 C6 C7 4.1(3) . . . . ? C4 C5 C6 C17 148.03(17) . . . . ? C4 C5 C6 O19 -104.8(2) . . . . ? C4 C5 O19 C6 114.52(17) . . . . ? C4 C11 C12 C1 -1.5(2) . . . . ? C5 C4 C11 Cl2 5.6(2) . . . . ? C5 C4 C11 C12 -174.63(15) . . . . ? C5 C6 C7 C8 -37.9(3) . . . . ? C5 C6 C7 C14 143.23(18) . . . . ? C5 C6 C17 N15 -146.60(15) . . . . ? C5 C6 C17 O18 32.1(3) . . . . ? C6 C7 C8 C9 179.95(18) . . . . ? C6 C7 C14 C13 -178.83(17) . . . . ? C6 C7 C14 N15 1.58(19) . . . . ? C7 C6 C17 N15 5.08(17) . . . . ? C7 C6 C17 O18 -176.18(17) . . . . ? C7 C6 O19 C5 -118.96(19) . . . . ? C7 C8 C9 C10 -0.1(3) . . . . ? C7 C14 N15 C16 177.58(17) . . . . ? C7 C14 N15 C17 1.9(2) . . . . ? C8 C7 C14 C13 2.1(3) . . . . ? C8 C7 C14 N15 -177.49(15) . . . . ? C8 C9 C10 C13 0.7(4) . . . . ? C9 C10 C13 C14 0.1(3) . . . . ? C10 C13 C14 C7 -1.5(3) . . . . ? C10 C13 C14 N15 178.05(19) . . . . ? C11 C4 C5 C6 -99.7(2) . . . . ? C11 C4 C5 O19 -169.35(14) . . . . ? C12 C1 C2 C3 1.5(3) . . . . ? C13 C14 N15 C16 -2.0(3) . . . . ? C13 C14 N15 C17 -177.70(19) . . . . ? C14 C7 C8 C9 -1.3(3) . . . . ? C14 N15 C17 C6 -4.33(19) . . . . ? C14 N15 C17 O18 176.93(17) . . . . ? C16 N15 C17 C6 179.88(17) . . . . ? C16 N15 C17 O18 1.1(3) . . . . ? C17 C6 C7 C8 174.88(18) . . . . ? C17 C6 C7 C14 -4.01(18) . . . . ? C17 C6 O19 C5 107.04(17) . . . . ? O19 C5 C6 C7 108.9(2) . . . . ? O19 C5 C6 C17 -107.13(16) . . . . ? O19 C6 C7 C8 36.3(3) . . . . ? O19 C6 C7 C14 -142.60(16) . . . . ? O19 C6 C17 N15 146.23(15) . . . . ? O19 C6 C17 O18 -35.0(3) . . . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 2 0 0 1750.42 42.3 -2 0 0 1718.63 42.2 -2 0 0 1785.52 41.7 -2 0 0 1799.02 42.2 2 0 0 1756.92 42.2 2 0 0 1693.33 41.7 4 0 0 9660.13 232.98 -4 0 0 9999 232.88 5 0 0 91.69 5.1 5 0 0 91.39 3.9 5 0 0 90.19 5.6 -5 0 0 91.39 3.8 -5 0 0 93.19 5.5 -6 0 0 570.04 14.9 6 0 0 545.65 16.7 -6 0 0 567.64 16.6 6 0 0 544.35 15 7 0 0 72.49 5.9 -7 0 0 69.69 5.9 7 0 0 70.39 4.2 8 0 0 1850.51 47.8 -8 0 0 1770.02 47 8 0 0 1828.02 45.3 9 0 0 1151.68 30 -9 0 0 1095.69 31.8 9 0 0 1199.98 33 10 0 0 12.5 3.2 10 0 0 15.3 3.1 -10 0 0 11.6 5 12 0 0 28.2 5.1 13 0 0 87.69 10.1 -13 0 0 72.49 8.1 14 0 0 5.7 5.3 -14 0 0 6.1 5.1 15 0 0 12 6.6 16 0 0 34.1 8.3 17 0 0 6.5 8.2 1 -1 0 3681.13 87.79 -1 1 0 3677.83 87.09 2 -1 0 1556.24 38 2 -1 0 1659.13 38.2 2 -1 0 1533.85 38 -2 -1 0 1543.95 38 2 -1 0 1597.54 38.8 -2 -1 0 1606.94 37.4 2 1 0 1626.04 38.3 2 1 0 1498.35 37.4 -2 1 0 1627.24 38 -2 1 0 1590.84 38 2 1 0 1567.04 37.9 -2 1 0 1495.05 38.1 -2 1 0 1573.84 38.8 3 -1 0 7473.35 183.38 3 -1 0 7806.62 183.88 3 -1 0 7732.73 184.38 3 1 0 7582.44 183.98 -3 1 0 7936.51 183.38 -3 1 0 8038.8 183.68 -4 -1 0 529.75 12.9 4 -1 0 510.45 14.5 4 -1 0 501.55 14.5 4 -1 0 493.65 13.7 4 -1 0 503.65 15 -4 -1 0 521.05 14 -4 1 0 504.95 14.3 -4 1 0 527.25 13.7 4 1 0 514.25 13 4 1 0 541.75 14.2 -4 1 0 512.25 15.1 -4 1 0 501.55 14.5 4 1 0 482.45 14.5 5 -1 0 518.05 15.3 -5 -1 0 538.45 13.5 -5 -1 0 490.05 14.7 5 -1 0 538.25 17.7 5 -1 0 502.45 14.4 5 1 0 516.95 15.5 5 1 0 560.04 15.2 -5 1 0 517.15 15.9 -5 1 0 560.34 15.5 5 1 0 513.85 13.6 -6 -1 0 2074.79 50.19 -6 -1 0 1931.91 51.59 6 -1 0 2049.4 51.19 6 -1 0 2105.79 52.49 6 1 0 2115.49 50.49 6 1 0 2092.99 52.69 6 1 0 2162.08 52.19 -6 1 0 2113.39 52.99 -7 -1 0 123.79 5 -7 -1 0 118.59 6.6 7 -1 0 123.79 5.9 7 1 0 114.99 7.5 -7 1 0 123.09 7.9 7 1 0 128.19 5.1 8 -1 0 83.19 7 -8 -1 0 79.39 6.3 8 -1 0 86.09 5.4 -8 1 0 76.19 7.5 8 1 0 82.29 7.2 8 1 0 82.19 4.5 -9 -1 0 63.89 6.3 9 -1 0 67.79 5.2 9 -1 0 58.49 6.5 9 1 0 66.49 6.6 -9 1 0 57.29 8 9 1 0 62.59 5.2 10 -1 0 117.79 9.2 -10 -1 0 105.19 7.6 -10 1 0 96.59 9.4 10 1 0 105.09 5.6 -11 -1 0 73.09 7.6 -11 1 0 60.89 8.1 11 1 0 69.59 5.2 12 -1 0 47.2 8 -12 -1 0 42.6 7.9 -12 1 0 43.7 7.3 -13 -1 0 4.3 4.5 13 -1 0 -2.6 4.2 -13 1 0 6 4.7 13 1 0 0.4 4.5 14 -1 0 -1.4 5.4 -14 -1 0 13.3 7.6 14 1 0 -2.3 5.2 15 -1 0 13.4 6.3 -15 1 0 21.5 7.1 15 1 0 6.3 6.2 16 -1 0 -4 6.9 16 1 0 1.1 7.1 17 1 0 -4.4 8.3 0 2 0 1.4 1.1 1 -2 0 974 23.4 1 -2 0 933.61 23.1 -1 2 0 937.91 23.4 -1 2 0 927.81 24.6 -1 2 0 969.9 23.1 2 -2 0 447.76 11.8 2 -2 0 472.25 12.2 2 -2 0 430.26 13.3 -2 2 0 443.16 12.5 -2 2 0 458.15 12.2 -2 2 0 447.46 13.4 -2 2 0 447.76 11.7 3 -2 0 49.99 3.1 3 -2 0 53.69 3.9 3 -2 0 46.7 4.4 -3 2 0 48 4.6 3 2 0 47.5 2.1 -3 2 0 48.4 3.3 -3 2 0 45 3.6 -3 2 0 49.99 3 3 2 0 48.4 3.2 3 2 0 46.9 3.4 -4 -2 0 1435.46 33.1 4 -2 0 1374.06 34.5 4 -2 0 1429.16 34.8 -4 2 0 1399.56 34.4 4 2 0 1314.07 33 -4 2 0 1354.46 35.9 -4 2 0 1312.57 34.6 4 2 0 1349.47 34.9 4 2 0 1386.16 34.2 -5 -2 0 185.68 5.3 -5 -2 0 169.78 6.6 5 -2 0 173.38 7 5 2 0 163.98 7.2 -5 2 0 179.68 8.6 -5 2 0 161.08 7.3 5 2 0 172.98 5.2 5 2 0 181.28 6.8 -6 -2 0 2071.19 53.09 6 -2 0 2127.19 53.89 -6 -2 0 2239.18 51.59 6 2 0 2093.29 54.29 6 2 0 2236.88 53.29 -6 2 0 2121.19 55.09 6 2 0 2114.39 51.59 7 -2 0 157.08 8 -7 -2 0 163.88 5.5 -7 -2 0 149.39 7.1 7 2 0 152.08 5.5 7 2 0 150.88 8.4 -7 2 0 153.98 9.3 -8 -2 0 51.39 3.8 8 -2 0 55.49 7.4 -8 -2 0 44.7 5.2 8 2 0 50.79 6.3 -8 2 0 57.29 8.8 8 2 0 47 3.6 -9 -2 0 842.82 24.8 9 -2 0 910.71 26.3 -9 2 0 863.01 28 9 2 0 868.51 26.5 9 2 0 893.71 22.9 10 -2 0 4.4 3.1 -10 -2 0 5.9 3.7 10 2 0 2.5 2.3 -10 2 0 4.7 5.1 -11 -2 0 54.89 6.5 -11 2 0 47.9 8 11 2 0 59.29 4.5 12 -2 0 15.9 4.8 -12 -2 0 27.5 6.7 -12 2 0 22.3 6.3 12 2 0 23.8 3.4 12 2 0 27.1 5.3 13 -2 0 25.7 9.1 -13 -2 0 41 8.2 13 2 0 23.2 5.1 14 -2 0 -2 5.1 -14 2 0 2.1 6 14 2 0 -13.1 7.8 15 -2 0 -1.4 5.9 -15 2 0 1.2 7 15 2 0 -3.9 5.9 16 -2 0 -0.3 6.6 16 2 0 6.6 7.1 17 -2 0 -6.8 7.8 17 2 0 -14.8 8.4 0 3 0 0.1 1 0 3 0 0.5 1.4 1 -3 0 1260.87 31.5 1 -3 0 1347.07 32 -1 3 0 1338.87 31.9 -1 3 0 1268.77 33.7 -1 3 0 1265.47 31.9 2 -3 0 297.37 9.4 2 -3 0 284.87 8.1 -2 3 0 279.37 8.6 -2 3 0 286.27 8 -2 3 0 270.27 10.3 3 -3 0 82.69 4.7 3 -3 0 77.69 3.9 -3 3 0 73.29 5.6 -3 3 0 75.69 4.4 -3 3 0 75.39 3.6 4 -3 0 1133.99 28.4 4 -3 0 1062.69 27.7 4 3 0 1076.09 28.3 4 3 0 1089.79 26.6 4 3 0 1113.09 28 -4 3 0 1049.2 27.9 -4 3 0 1090.39 27.6 -4 3 0 1065.39 30 5 -3 0 543.95 15.7 5 3 0 534.75 14 5 3 0 549.35 16.4 -5 3 0 541.65 16 5 3 0 565.14 15.7 -5 3 0 541.15 18 6 -3 0 3.2 2.1 6 3 0 4.5 1.4 -6 3 0 5.4 4.6 6 3 0 3.9 2.2 6 3 0 5.6 3.2 -6 3 0 3.3 3.3 7 -3 0 175.18 8.4 7 3 0 165.68 5.6 -7 3 0 172.78 11 7 3 0 158.08 10.3 8 -3 0 5 3.7 8 3 0 5 3.1 -8 3 0 5.9 6 8 3 0 6.8 2 9 -3 0 93.29 7.7 9 3 0 86.59 4.6 -9 3 0 97.99 9.6 9 3 0 96.69 7.7 10 -3 0 367.16 14.5 10 3 0 346.77 14.7 10 3 0 364.66 10.7 -10 3 0 341.67 15.9 11 3 0 12.6 2.6 11 3 0 3.1 3.6 -11 3 0 9.4 5.9 12 -3 0 5.1 4.2 12 3 0 6.3 4 13 -3 0 3 4.6 13 3 0 -2.7 4.3 -13 3 0 2.1 6.5 14 -3 0 -2.5 5.3 14 3 0 7.1 6.5 -14 3 0 1.2 6.7 15 -3 0 7.7 6.1 -15 3 0 2.3 7.8 15 3 0 7.2 6.6 16 -3 0 4.3 6.7 16 3 0 23.5 8.7 17 -3 0 -2.7 7.8 17 3 0 4.1 8.8 0 4 0 5.6 1.3 0 4 0 3.5 1.7 1 -4 0 890.51 22.2 -1 4 0 883.91 21.6 -1 4 0 834.32 22.1 -1 4 0 836.22 24.4 1 4 0 854.41 22.5 2 -4 0 32.8 3.4 2 -4 0 32.5 2.8 -2 4 0 34.7 2.7 -2 4 0 32.6 5.1 -2 4 0 39.8 3.8 3 -4 0 638.24 17 3 -4 0 641.24 17.5 -3 4 0 650.23 16.9 -3 4 0 625.74 20 -3 4 0 639.04 17.5 4 -4 0 1098.49 28.5 -4 4 0 1136.39 28.7 4 4 0 1118.39 29.3 4 4 0 1095.99 27.6 -4 4 0 1121.69 29 -4 4 0 1115.99 31.8 5 -4 0 1611.84 40.6 -5 4 0 1619.44 41.1 -5 4 0 1597.04 43.9 5 4 0 1580.04 39.1 5 4 0 1620.44 41.5 6 -4 0 0 2.1 -6 4 0 2.9 3.2 6 4 0 2 1.5 6 4 0 -2.4 2.4 7 -4 0 12.4 3 -7 4 0 15.2 4 7 4 0 15.9 2.6 7 4 0 12.8 3.4 -7 4 0 20.5 6.6 8 -4 0 663.23 21.2 8 4 0 671.53 21.5 8 4 0 653.23 17.3 -8 4 0 676.43 23.6 9 -4 0 37.1 6 9 4 0 32.6 5.5 9 4 0 49.6 4.1 -9 4 0 41.6 8 10 -4 0 3.3 3.1 -10 4 0 0.7 5 10 4 0 2.9 3.3 10 4 0 7.1 2.1 11 4 0 1.3 3.5 12 -4 0 -0.4 4.1 -12 4 0 10 6.6 12 4 0 -0.6 4.1 13 -4 0 40.6 6.5 -13 4 0 47.8 11 13 4 0 66.19 11.7 14 -4 0 19.7 6.4 -14 4 0 25.9 9.3 14 4 0 17.1 6.1 15 -4 0 4.2 6.4 -15 4 0 8.4 11.4 15 4 0 -2.7 6.5 16 4 0 -5.7 7.9 -16 4 0 -6.1 10.1 17 -4 0 1.6 8.6 17 4 0 -9.1 9 0 5 0 -0.4 1.9 0 5 0 0.6 1.5 -1 5 0 348.87 10.9 1 5 0 349.96 11.2 -1 5 0 357.16 10.1 -1 5 0 346.77 13.5 2 -5 0 321.07 10.1 -2 5 0 312.87 10.2 -2 5 0 310.77 9.5 -2 5 0 311.27 13 3 -5 0 485.15 14.2 3 -5 0 458.55 13.2 -3 5 0 481.55 14.1 -3 5 0 471.15 14.5 -3 5 0 462.55 17.3 4 -5 0 149.88 6.3 -4 5 0 148.39 7.2 4 5 0 153.58 6.9 -4 5 0 156.88 15.5 5 -5 0 3.1 2.2 5 5 0 7.6 1.9 5 5 0 4.7 2.2 -5 5 0 9 5.6 -5 5 0 3 3.2 6 -5 0 134.89 7.1 -6 5 0 126.59 7.9 6 5 0 134.69 5.2 -6 5 0 137.89 10.7 7 -5 0 285.67 11.2 -7 5 0 284.27 12.1 7 5 0 295.77 12.1 -7 5 0 291.07 14.9 7 5 0 281.27 8.6 8 -5 0 64.39 7.6 8 5 0 60.79 3.7 -8 5 0 60.89 9.3 8 5 0 63.29 6.7 9 -5 0 109.29 8.2 9 5 0 95.59 8.4 9 5 0 98.49 4.7 10 -5 0 19 3.9 10 5 0 11.4 3.9 -10 5 0 8.4 7 11 5 0 6.9 4.2 -11 5 0 7.3 7.3 12 -5 0 7.3 7.1 12 5 0 7.4 4.4 -12 5 0 5.8 7.8 13 -5 0 -5.9 4.8 -13 5 0 -0.4 7.7 13 5 0 -6 5.8 14 -5 0 5.5 6.1 14 5 0 5.1 6.2 -14 5 0 13.1 11.9 15 -5 0 1.1 6.9 -15 5 0 -6.6 9.3 15 5 0 10.6 7.3 16 -5 0 3.8 8.1 16 5 0 0.5 8.1 -16 5 0 -3 10.5 0 6 0 90.29 4.8 0 6 0 92.89 5.7 -1 6 0 4.4 2.7 -1 6 0 -0.6 1.8 1 6 0 5.3 2.3 -1 6 0 -3 4.7 1 6 0 -0.6 2.4 -2 6 0 372.06 12 -2 6 0 352.56 16.3 -2 6 0 381.56 11 2 6 0 374.06 12.6 3 -6 0 7.9 2.1 -3 6 0 11.2 5.9 -3 6 0 8.9 3.3 -3 6 0 9 2.3 4 -6 0 208.88 7.9 -4 6 0 206.28 12.2 4 6 0 211.88 8.7 -4 6 0 202.28 8.9 5 -6 0 126.09 6.6 -5 6 0 125.39 7.4 -5 6 0 120.89 10.1 5 6 0 124.19 5.5 5 6 0 133.79 7.7 6 -6 0 31.9 5 -6 6 0 26.6 6.9 6 6 0 20 3.8 -6 6 0 29.9 5.6 6 6 0 30.7 3.3 7 -6 0 12.4 3.3 -7 6 0 16.6 6.2 -7 6 0 17.7 4.4 7 6 0 9.8 3 8 -6 0 -7.5 4.8 8 6 0 5 2.7 -8 6 0 0.9 3.8 8 6 0 1.2 1.9 9 -6 0 12.9 3.6 -9 6 0 12.4 7.4 9 6 0 20.1 3.3 9 6 0 14.5 3.8 10 -6 0 35.4 4.9 10 6 0 42.8 7.6 -10 6 0 55.59 13.8 11 -6 0 -6.8 4.1 -11 6 0 0.2 7.7 11 6 0 0.2 3.8 -12 6 0 -7.6 8.2 12 6 0 3.4 4.7 13 -6 0 13.9 5.7 13 6 0 7 5.5 -14 6 0 3.8 9.2 14 6 0 8.4 7.7 15 -6 0 9.4 8 15 6 0 -5.7 7.1 -15 6 0 -4.3 10.2 16 -6 0 -5.2 9.2 16 6 0 -9.4 8.9 0 7 0 2.2 3.3 0 7 0 -0.1 5.5 0 7 0 -2.5 3 -1 7 0 1001.9 27.7 -1 7 0 1025.7 31.8 -1 7 0 1039 27.9 1 7 0 1029 28.2 -2 7 0 4642.14 112.79 -2 7 0 4608.04 117.79 2 7 0 4653.83 113.79 -2 7 0 4737.53 111.79 -3 7 0 -2.5 3.6 -3 7 0 4.4 5.4 3 7 0 -0.8 3 -4 7 0 1.4 5.8 4 7 0 4.6 2.5 -4 7 0 1 3.2 5 -7 0 308.27 10.5 5 7 0 300.57 10.1 -5 7 0 322.07 11.6 6 -7 0 427.96 13.9 -6 7 0 452.85 14.9 6 7 0 421.46 12.8 6 7 0 443.06 15.4 7 -7 0 105.29 7.6 7 7 0 100.69 7.5 7 7 0 94.39 4.9 -7 7 0 102.29 11.4 -7 7 0 93.79 13.4 8 -7 0 9.1 3.6 8 7 0 5 3.2 -8 7 0 4.5 7.5 -8 7 0 8 4.7 8 7 0 6.8 2.3 9 -7 0 47.8 6.6 -9 7 0 59.19 10.9 9 7 0 47.8 7.6 10 -7 0 50.59 7.3 -10 7 0 54.99 11.3 10 7 0 59.59 8.6 11 -7 0 30.6 5.3 -11 7 0 41.8 10.9 11 7 0 34.3 5.8 12 -7 0 1.8 5 12 7 0 10.4 6.4 -12 7 0 10.3 10.8 13 -7 0 -7.8 5.9 13 7 0 5 5.8 -13 7 0 -2.1 9.8 14 -7 0 -3 9.7 -14 7 0 4.2 9.6 14 7 0 8.2 7.1 -15 7 0 -8.6 11 15 7 0 -8.9 8.1 0 8 0 346.97 12.3 0 8 0 357.76 16 -1 8 0 154.28 7.9 -1 8 0 155.28 11.2 1 8 0 163.38 11.3 1 8 0 162.78 8.3 2 8 0 18 3.9 -2 8 0 25.6 6.3 -2 8 0 22.2 4 -3 8 0 1.6 2.9 -3 8 0 5.2 5.6 3 8 0 1.5 3.7 -4 8 0 964.9 33.7 -4 8 0 1019.2 27.5 4 8 0 993.3 27.9 4 8 0 1027.7 29.6 -5 8 0 150.58 7.9 5 8 0 147.39 8.5 5 8 0 130.39 9.8 5 8 0 147.59 8.9 6 -8 0 14.1 3.1 6 8 0 12.3 3.2 -6 8 0 12.4 4 6 8 0 8.7 3.1 7 -8 0 26.7 4.3 7 8 0 29.8 3.5 7 8 0 27.8 4.2 -7 8 0 29.2 5.4 -7 8 0 39 9.6 8 -8 0 13.1 3.9 8 8 0 12.4 4 -8 8 0 16.5 8.8 9 -8 0 11.6 3.5 9 8 0 17.3 4.9 -9 8 0 15.3 9.6 10 -8 0 1.7 4 -10 8 0 -5.1 9.7 10 8 0 -1 4.3 -11 8 0 37.3 11.6 11 8 0 24.4 6.1 -12 8 0 11.2 10.8 12 8 0 9.7 5.7 -13 8 0 13 14 13 8 0 12.2 6.9 14 8 0 9.1 7.8 0 9 0 -5.3 3.3 0 9 0 -4 5.1 -1 9 0 1.7 6.5 1 9 0 -1 3.5 -1 9 0 -5.3 3.2 1 9 0 -2.3 5.2 -2 9 0 39.4 9.1 2 9 0 35.5 7.2 -2 9 0 33 4.5 3 9 0 99.99 9.9 3 9 0 93.09 6.6 -3 9 0 104.69 11.4 -3 9 0 112.79 7 3 9 0 111.69 8.8 4 9 0 4.7 3.5 4 9 0 8.5 3.7 -4 9 0 -0.8 12.2 -4 9 0 9.1 3.4 -5 9 0 189.08 15 5 9 0 211.58 9.9 5 9 0 203.88 10.8 5 9 0 212.58 8.8 -5 9 0 219.28 9.3 -6 9 0 145.79 9 6 9 0 127.09 9.4 6 9 0 116.19 8.4 6 9 0 124.29 6.8 -6 9 0 134.09 14 -7 9 0 94.79 14.2 7 9 0 118.59 8.6 7 9 0 106.99 6.8 -7 9 0 128.19 9.4 -8 9 0 65.29 14.6 8 9 0 67.79 8.9 -9 9 0 5.2 11.2 9 9 0 3.3 4.2 -10 9 0 -9.4 9.9 10 9 0 -4.1 5 -11 9 0 5.4 11.6 11 9 0 -4.5 6.6 12 9 0 3.2 6.5 -12 9 0 12.4 12.1 13 9 0 -2.7 7.3 -13 9 0 8.3 12.2 0 10 0 187.58 21.2 0 10 0 174.18 10 -1 10 0 48.5 6.6 -1 10 0 61.09 11 1 10 0 71.09 10.5 2 10 0 284.57 15.9 2 10 0 278.57 12.6 -2 10 0 258.37 16.7 -2 10 0 268.27 14 3 10 0 29.9 5.4 3 10 0 45.2 10.3 -3 10 0 41 9.9 3 10 0 31.9 4.4 4 10 0 17.8 7.1 4 10 0 12.1 3.7 4 10 0 13.4 4.8 -4 10 0 14.8 8.3 -5 10 0 45.1 11 5 10 0 49 10.2 5 10 0 33.3 4.6 5 10 0 45.2 8.7 5 10 0 41.4 5.6 6 10 0 2.7 6.9 6 10 0 -2.7 3.6 6 10 0 -3.6 3.3 6 10 0 1.9 4.8 -6 10 0 8.2 9.7 7 10 0 72.29 12.1 7 10 0 84.69 11.7 -7 10 0 59.19 12.5 7 10 0 59.19 9.1 8 10 0 18.2 5.4 8 10 0 24.5 6.6 -8 10 0 12.7 10.6 9 10 0 13.6 5.2 -9 10 0 11 11.6 10 10 0 3.6 6.7 -10 10 0 -0.4 11.5 11 10 0 -9.3 6.3 -11 10 0 -15.4 11.9 -12 10 0 -3.8 12.8 12 10 0 5.5 7.5 1 11 0 81.09 12.1 -1 11 0 74.39 12.7 -2 11 0 1.1 8.3 2 11 0 -0.1 7 3 11 0 249.28 16.6 -3 11 0 241.38 19.5 4 11 0 18.3 8 -4 11 0 15.3 11.1 5 11 0 5 5.7 -5 11 0 23.7 10.6 5 11 0 14.3 4.4 5 11 0 9.8 8.3 6 11 0 141.89 13.8 -6 11 0 137.89 18.3 6 11 0 121.29 14.9 7 11 0 0.9 7.6 -7 11 0 -1.2 10.9 8 11 0 5.2 7.4 -8 11 0 -6.1 11.3 -9 11 0 -6.5 12.1 10 11 0 20.2 9.3 0 12 0 75.99 14.8 -1 12 0 -1.5 9.2 1 12 0 -11.6 14.4 -2 12 0 42.4 11.5 2 12 0 35.2 17.5 3 12 0 0.2 9.3 -4 12 0 14.8 11.7 -5 12 0 17.2 11.8 5 12 0 39 10.7 -7 12 0 16 13.4 -8 12 0 -20.8 12.8 -9 12 0 -13.4 14 0 13 0 -12.9 10.5 -1 13 0 33.7 11.6 1 13 0 33.5 12.3 2 13 0 -1.6 10.9 -2 13 0 4 11.5 3 13 0 0.2 13.1 -3 13 0 -8.3 12.1 -4 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71.29 -3 0 4 3207.58 71.39 -3 0 4 2835.62 71.99 0 0 4 471.75 13.2 0 0 -4 472.95 12.3 0 0 4 476.15 13.1 0 0 4 477.75 12.3 0 0 4 496.75 13.7 0 0 -4 481.85 13.1 0 0 -4 486.55 13.1 0 0 -4 473.05 13.6 -1 0 -4 462.45 11.8 -1 0 -4 450.55 13.6 1 0 4 479.25 13.7 1 0 4 461.45 12.9 1 0 4 446.96 12.8 -2 0 -4 1345.77 36.5 2 0 4 1358.46 35.7 2 0 4 1581.84 38.8 -2 0 -4 1413.16 35.7 -3 0 -4 282.77 10.3 3 0 4 278.17 9.3 4 0 4 1773.42 44.6 -4 0 -4 1740.53 45.5 -5 0 -4 36.1 5.6 -5 0 -4 44.7 2.9 5 0 4 46 5 -6 0 -4 1121.79 27 -6 0 -4 1053.69 30.7 6 0 4 1065.99 30.2 -7 0 -4 284.57 8.6 7 0 4 281.27 11.9 -7 0 -4 272.57 12.9 8 0 4 256.27 11.9 -8 0 -4 268.87 12.9 -9 0 -4 97.09 8.6 -10 0 -4 55.79 7.8 11 0 4 43.9 9 -11 0 -4 49 11.3 12 0 4 44.4 6.7 -12 0 -4 58.29 9.1 13 0 4 8 5.7 -14 0 -4 144.59 13.5 14 0 4 140.79 14.6 15 0 4 -9.5 6.7 -15 0 -4 12.9 10.9 16 0 4 -6.7 8 18 1 -4 -6.3 9.5 17 -1 -4 32.7 8.8 17 1 -4 36 8.7 16 -1 -4 -5.7 6.2 16 1 -4 2.1 6.6 15 -1 -4 12.7 7 15 -1 -4 47.4 7.9 15 1 -4 18.9 7.1 15 1 -4 27.8 4.9 14 -1 -4 75.49 10.9 14 -1 -4 90.49 7.8 14 1 -4 82.19 7.2 14 1 -4 86.49 10.6 13 -1 -4 74.09 7 13 -1 -4 85.99 10.2 13 1 -4 78.39 9.6 -13 1 4 79.59 9.1 13 1 -4 83.99 6.5 12 -1 -4 3.3 3.5 12 -1 -4 7.2 3.4 -12 -1 4 15.4 3.8 12 1 -4 8.7 3.8 12 1 -4 5.5 3.2 -12 1 4 9.9 5.8 -11 -1 4 10.5 3.3 11 -1 -4 9.9 3.1 11 -1 -4 8.5 3.2 -11 1 4 11.7 4.7 11 1 -4 9.4 3.2 10 -1 -4 40.7 5.9 -10 -1 4 54.09 4.6 10 -1 -4 64.39 8 10 1 -4 53.09 7 10 1 -4 44.5 5.4 -10 1 4 50.89 7 -9 -1 4 236.68 8 9 -1 -4 230.18 10.6 9 -1 -4 239.58 9.9 -9 1 4 236.68 10.5 9 1 -4 224.28 9.2 -9 1 4 234.78 11.8 9 1 -4 231.38 10.8 -8 -1 4 1984.9 48.2 8 -1 -4 2014.5 50.29 8 -1 -4 1988.9 51.09 8 1 -4 1995.7 51.39 8 1 -4 1919.81 49.4 -8 1 4 1947.21 51.89 -8 1 4 2008.7 50.49 -7 -1 4 107.99 4.3 -7 -1 4 107.99 7.4 7 -1 -4 112.39 6.4 7 -1 -4 114.29 6 7 1 -4 111.49 5.5 -7 1 4 111.29 8 -7 1 4 114.79 6.6 -6 -1 4 765.12 22.1 6 -1 -4 774.22 21 6 -1 -4 770.92 21.2 -6 1 4 742.13 22 6 1 -4 770.12 20.4 -6 1 4 798.52 21.3 -5 -1 4 1950.9 49.2 5 -1 -4 1955.9 48.5 5 1 -4 1961.7 48 -5 1 4 1964.3 49.5 -5 1 4 1963.4 48.7 4 -1 -4 0.1 1.6 -4 -1 4 0.9 2 -4 1 4 -0.4 2.3 4 1 -4 1.4 1.4 -3 -1 4 446.06 13 -3 -1 4 462.95 12.9 -3 -1 4 443.06 11.7 3 -1 -4 458.05 12.7 3 -1 -4 466.85 13.9 3 1 -4 482.85 13.4 -3 1 4 461.55 13.9 -3 1 4 489.05 13 3 1 -4 451.85 12.5 2 -1 -4 2327.57 55.09 -2 -1 4 2168.18 54.19 -2 -1 4 2221.28 53.79 -2 -1 4 2317.47 53.99 -2 1 4 2365.26 54.09 2 1 -4 2117.69 53.69 2 1 -4 2170.58 53.99 -2 1 4 2171.68 54.99 2 1 -4 2296.27 54.39 1 -1 -4 2408.76 55.59 1 -1 -4 2373.86 56.59 -1 -1 4 2469.45 55.79 -1 -1 4 2228.08 55.69 1 -1 -4 2187.88 55.49 -1 -1 4 2331.47 56.19 1 1 -4 2355.96 55.69 -1 1 4 2317.87 55.69 1 1 -4 2168.08 55.59 -1 1 4 2308.37 56.69 1 1 -4 2200.68 56.09 1 1 -4 2446.06 56.39 0 -1 -4 5556.84 127.19 0 -1 4 5368.36 128.09 0 -1 4 5172.28 127.79 0 -1 4 5219.78 127.09 0 -1 -4 5728.13 128.19 0 1 4 5322.37 128.29 0 1 -4 5147.58 127.09 0 1 4 5353.46 126.69 0 1 4 5213.78 128.09 0 1 -4 5655.63 127.89 0 1 -4 5455.15 127.09 0 1 4 5346.27 127.19 0 1 -4 5184.08 128.09 -1 -1 -4 3815.82 88.39 -1 -1 -4 3641.74 87.39 1 -1 4 3594.84 88.09 1 -1 4 3781.32 89.69 -1 -1 -4 3381.56 89.39 1 1 4 3802.72 89.59 1 1 4 3660.53 87.39 1 1 4 3667.93 89.19 -1 1 -4 3983 88.99 1 1 4 3651.73 88.39 -1 1 -4 3668.03 90.19 2 -1 4 266.47 9 -2 -1 -4 271.57 9.8 -2 -1 -4 276.87 7 -2 -1 -4 281.77 8.7 2 1 4 264.97 8.6 -2 1 -4 272.37 10 -3 -1 -4 914.51 21.5 3 -1 4 862.61 24.5 -3 -1 -4 900.61 24.8 -3 1 -4 890.81 25.8 3 1 4 900.81 23.7 4 -1 4 383.56 12.5 -4 -1 -4 392.16 13.4 4 1 4 384.46 12.3 -4 1 -4 373.16 13.6 -5 -1 -4 1490.25 40.7 -5 -1 -4 1564.54 36.6 5 -1 4 1512.65 40 5 1 4 1545.55 39.9 -5 1 -4 1543.65 41.2 -6 -1 -4 0.8 3.6 6 -1 4 1.4 2.7 -6 -1 -4 1.5 1.1 -6 1 -4 -4.2 4.5 6 1 4 0.2 2.8 -7 -1 -4 256.07 7.1 7 -1 4 252.97 11.2 -7 -1 -4 244.38 11.9 7 1 4 255.07 11.4 -7 1 -4 242.48 13.3 8 -1 4 153.78 9.3 -8 -1 -4 145.49 10.1 -8 -1 -4 149.69 5 -8 1 -4 140.99 10.6 8 1 4 136.59 9.1 -9 -1 -4 107.29 8.6 9 1 4 97.89 8.7 -9 1 -4 94.49 9 10 -1 4 3.2 4.2 -10 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1462.85 38 0 2 4 1586.04 36.3 0 2 -4 1541.25 37.5 0 2 4 1484.35 36.3 -1 -2 -4 127.39 4 1 -2 4 127.09 4.1 1 -2 4 121.59 5.7 -1 -2 -4 135.19 4.6 1 2 4 125.49 6.1 1 2 4 129.69 3.9 1 2 4 124.79 4.8 -1 2 -4 127.19 6.7 -2 -2 -4 1697.13 40.6 -2 -2 -4 1696.13 43 2 -2 4 1709.13 42.9 2 2 4 1715.63 40.6 2 2 4 1722.93 42.2 -2 2 -4 1709.23 44.1 -3 -2 -4 67.29 5.4 3 -2 4 70.29 5.1 3 2 4 72.79 4.5 -3 2 -4 76.39 6.3 4 -2 4 28.7 4.5 -4 -2 -4 30.5 4.6 -4 2 -4 39.7 6 4 2 4 38.1 4.3 5 -2 4 166.88 8.3 -5 -2 -4 163.98 8.6 5 2 4 158.78 7.8 -5 2 -4 170.08 9.7 -6 -2 -4 10 4.1 6 2 4 5.8 2.9 -7 -2 -4 72.69 8 7 -2 4 82.39 7.3 7 2 4 78.89 7.2 -7 2 -4 81.09 9.5 8 -2 4 876.81 26.8 -8 -2 -4 865.21 27.4 8 2 4 903.11 27 -8 2 -4 880.51 28.2 9 -2 4 53.19 7.2 -9 -2 -4 57.69 7.5 9 2 4 56.29 7.4 -9 2 -4 49.4 8.2 -10 -2 -4 206.38 11.5 10 -2 4 193.58 11.6 10 2 4 208.48 12 -11 -2 -4 358.76 16 11 -2 4 362.06 19.3 -11 2 -4 358.56 17.2 11 2 4 382.66 17.1 12 -2 4 2.3 4.5 12 2 4 3.8 4.5 13 -2 4 -0.3 5.5 -13 -2 -4 9.7 6.5 -13 2 -4 11.2 7 13 2 4 6.6 7.1 -14 -2 -4 83.09 12.4 14 -2 4 86.29 14 -14 2 -4 82.49 13.3 14 2 4 75.69 13.3 15 -2 4 -3.1 7.1 15 2 4 0.9 7.8 -15 2 -4 15.1 9.4 16 -2 4 -7.2 8 -16 2 -4 34.2 12.8 16 2 4 10.6 8.8 17 -3 -4 -7.1 7.4 17 3 -4 -1.9 9.3 16 -3 -4 -4.8 6.7 16 3 -4 -3.1 6.7 15 -3 -4 1.1 6 -15 3 4 4.7 7.9 15 3 -4 10.2 5.9 14 -3 -4 3.6 4.8 14 3 -4 0.6 3.8 14 3 -4 0.4 5.2 13 -3 -4 41.5 7.4 13 -3 -4 44.2 8.2 -13 3 4 41.4 7.6 13 3 -4 37.4 6.2 13 3 -4 58.59 5.9 12 -3 -4 92.89 7.8 12 3 -4 104.59 6.6 -12 3 4 102.49 9.9 12 3 -4 104.29 9.6 11 -3 -4 79.19 7.8 11 -3 -4 91.79 7.1 11 3 -4 81.09 6.2 -11 3 4 77.19 9.8 -11 3 4 76.59 9.2 10 -3 -4 -1 2.6 10 -3 -4 6.4 3 -10 3 4 0.4 3.8 -10 3 4 -5.4 5.5 9 -3 -4 143.99 7.9 9 -3 -4 154.38 10.3 9 3 -4 154.18 8.9 9 3 -4 153.08 7.2 -9 3 4 137.69 9.7 8 -3 -4 23 3.4 8 -3 -4 18.3 3.5 8 3 -4 23.5 3.1 -8 3 4 31.9 6.5 -8 3 4 22.4 5.2 7 -3 -4 17.1 2.7 7 -3 -4 15.4 3.6 7 3 -4 19.7 2.9 -7 3 4 24.1 5.4 6 -3 -4 502.65 14.4 6 -3 -4 498.15 15.4 -6 3 4 491.65 16.8 -6 3 4 477.55 16.4 6 3 -4 485.65 14 5 -3 -4 1032 25.9 5 -3 -4 986.9 27 -5 3 4 1015 28.1 -5 3 4 1006.8 28.7 5 3 -4 1012.7 26.1 4 -3 -4 2746.63 68.59 4 -3 -4 2810.32 67.19 -4 3 4 2824.62 69.59 4 3 -4 2816.22 67.89 3 -3 -4 1768.52 46.2 3 -3 -4 1892.41 44.7 3 3 -4 1845.92 45.8 -3 3 4 1842.92 47.2 3 3 -4 2012.4 45.9 3 3 -4 1809.52 45.4 2 -3 -4 224.18 7.7 -2 -3 4 240.38 7.8 2 3 -4 226.78 8 2 3 -4 228.68 7.5 -2 3 4 215.68 8.9 2 3 -4 230.88 7 1 -3 -4 4384.96 106.89 -1 -3 4 4391.66 110.99 1 3 -4 4430.56 107.99 -1 3 4 4657.73 106.99 1 3 -4 4549.65 105.79 -1 3 4 4452.25 108.39 0 -3 -4 2974.3 69.89 0 -3 4 2920.31 71.69 0 -3 -4 2861.71 70.49 0 3 4 2895.11 72.39 0 3 -4 2904.91 72.49 0 3 4 3116.09 70.59 0 3 4 2910.41 69.89 -1 -3 -4 869.31 21.3 -1 -3 -4 828.92 21 1 -3 4 815.32 22.5 1 3 4 828.92 21.2 -1 3 -4 820.32 23.7 1 3 4 878.31 21 1 3 4 835.32 23.4 2 -3 4 804.22 20 2 -3 4 790.02 22.1 -2 -3 -4 838.92 21.1 -2 3 -4 786.62 23.6 2 3 4 781.92 21 2 3 4 845.22 19.8 3 -3 4 40.7 4.6 3 -3 4 41.5 3.4 3 3 4 42.3 3.9 -3 3 -4 43.1 6.3 4 -3 4 1785.62 44.2 4 -3 4 1753.22 45.6 4 3 4 1787.52 45.2 -4 3 -4 1801.02 47.9 5 -3 4 763.82 22.6 5 3 4 767.62 22.2 -5 3 -4 788.72 28.1 6 -3 4 14.8 3.8 -6 3 -4 25 6.8 6 3 4 20 4.7 7 -3 4 10.7 3.7 7 3 4 16.3 3.5 -7 3 -4 27 6.8 8 -3 4 836.72 25.8 8 3 4 848.02 26.1 -8 3 -4 810.22 27.4 -9 3 -4 8.4 5.8 9 3 4 -2.6 2.8 10 -3 4 2.3 3.9 10 3 4 2.3 3.4 -10 3 -4 10.7 6.3 11 -3 4 1.6 4.4 11 3 4 1.3 4.1 -11 3 -4 0.7 6.8 12 -3 4 6.4 5.2 -12 3 -4 -3.3 6.5 12 3 4 0.2 4.5 13 -3 4 12.6 7.4 -13 3 -4 10.2 7.8 13 3 4 1.9 8.3 14 -3 4 89.09 14.4 14 3 4 68.09 9.5 15 -3 4 2.1 7.6 -15 3 -4 9.3 9.9 15 3 4 7.7 7.5 16 -3 4 -9.5 8.2 16 3 4 11.6 9.2 -16 3 -4 11.8 14.4 17 -4 -4 8.2 8.3 17 4 -4 3.3 8.7 16 -4 -4 1.4 6.7 16 4 -4 -3.6 7.4 15 -4 -4 3.4 6.1 15 4 -4 6.3 6.1 -15 4 4 6.4 8.3 14 -4 -4 -8.2 4.8 -14 4 4 -7.2 12.4 14 4 -4 -2 5.7 -13 4 4 -1.8 6.9 13 4 -4 -5.4 3.4 13 4 -4 -3.8 4.4 12 4 -4 2.6 4.1 12 4 -4 -0.5 3.1 11 -4 -4 31.2 5 11 -4 -4 34.6 5.5 -11 4 4 34.7 6.1 -11 4 4 37.6 7.7 11 4 -4 33.9 5.3 11 4 -4 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-22 39.5 8.6 2 1 -22 39 7.5 1 1 -22 -3.7 6.6 0 1 22 -16.6 10.5 1 1 22 -19.9 11.4 8 -2 -22 -6.2 7.5 -8 2 22 -1.2 8.9 8 2 -22 10.7 7.7 7 -2 -22 14.7 7.7 -7 2 22 1.3 9.7 7 2 -22 11.8 7.1 6 -2 -22 10.2 7.7 -6 2 22 1.6 9.2 6 2 -22 1.6 6.7 5 -2 -22 -15.2 7.1 5 2 -22 6.1 7.8 -5 2 22 2.6 9.2 4 -2 -22 -5.2 7.2 -4 2 22 10.5 9.3 4 2 -22 17.3 6.7 3 -2 -22 12.3 7.8 3 2 -22 7.5 6.5 -3 2 22 -6.3 9.4 -2 2 22 -5.1 9.8 2 2 -22 3.6 6.8 1 2 -22 4.5 7.2 0 2 -22 7 7.5 1 2 22 -12.5 10.7 7 -3 -22 3.8 7.8 7 3 -22 -0.2 7 -7 3 22 6.1 9.1 6 -3 -22 11.7 8 6 3 -22 -8.8 6.4 -6 3 22 -15.4 8.8 5 -3 -22 5.7 8.5 4 -3 -22 17.1 8 4 3 -22 12.2 7 -4 3 22 -2.1 9.3 3 3 -22 6.4 6.7 -3 3 22 9.1 9.8 -2 3 22 -6.2 9.4 2 3 -22 8.9 6.9 1 3 -22 1.1 6.9 0 3 -22 16.6 7.9 0 3 22 0.1 10.7 6 -4 -22 18.8 8.9 -6 4 22 -19.5 11.3 5 -4 -22 -5.1 8.1 5 4 -22 -0.8 6.9 -4 4 22 -18.5 9.9 4 4 -22 1.5 6.8 3 4 -22 8.4 7.1 -3 4 22 -7.2 9.7 -2 4 22 -16.1 10 2 4 -22 -10.7 6.9 -6 0 23 5 10 6 0 -23 0 7.3 -5 0 23 -10 10.7 5 0 -23 -6.7 7.1 4 0 -23 11.8 7.7 -4 0 23 -12.2 10.3 3 0 -23 -3 7.8 2 0 -23 15.1 8.4 5 -1 -23 7.4 7.8 -5 1 23 3.4 10.8 5 1 -23 5.9 7.5 4 -1 -23 5.5 8.1 4 1 -23 -3.9 7.3 -4 1 23 -7.4 10.9 3 -1 -23 -2 8.1 3 1 -23 3 7.8 _iucr_refine_instructions_details ; mo_170918c_0m_a.res created by SHELXL-2014/7 TITL mo_170918c_0m_a.res in P2(1)/c CELL 0.71076 11.4455 8.7264 14.519 90 102.748 90 ZERR 4 0.0134 0.0091 0.0161 0 0.046 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O UNIT 64 44 8 4 8 L.S. 4 PLAN -36 0 0 TEMP 20 HTAB BOND $H CONF fmap 2 acta OMIT -3 50.02 REM REM REM WGHT 0.049300 0.366000 FVAR 0.90203 CL1 3 0.122201 0.106000 0.446380 11.00000 0.05131 0.03792 = 0.05253 -0.01126 0.00227 0.00215 CL2 3 0.228305 0.700233 0.514398 11.00000 0.08305 0.03933 = 0.04909 0.00110 0.02143 -0.02017 C1 1 0.128362 0.265619 0.519325 11.00000 0.02735 0.03329 = 0.03714 -0.00315 -0.00098 0.00099 C2 1 0.093162 0.252685 0.603946 11.00000 0.04149 0.03576 = 0.04245 0.00459 0.00620 -0.00801 AFIX 43 H2 2 0.067773 0.159187 0.623277 11.00000 -1.20000 AFIX 0 C3 1 0.096582 0.382241 0.659288 11.00000 0.04129 0.04676 = 0.03474 0.00166 0.01183 -0.00582 AFIX 43 H3 2 0.071364 0.375419 0.715812 11.00000 -1.20000 AFIX 0 C4 1 0.136431 0.521608 0.632959 11.00000 0.02593 0.03584 = 0.03162 -0.00057 0.00157 0.00083 C5 1 0.133485 0.663561 0.688388 11.00000 0.03378 0.03863 = 0.03605 -0.00089 0.00638 0.00614 AFIX 13 H5 2 0.091710 0.749938 0.652328 11.00000 -1.20000 AFIX 0 C6 1 0.228107 0.707189 0.771307 11.00000 0.03544 0.03160 = 0.03109 -0.00134 0.01030 0.00111 C7 1 0.342824 0.629673 0.811304 11.00000 0.03551 0.02968 = 0.02964 -0.00088 0.00763 -0.00200 C8 1 0.376125 0.478228 0.822894 11.00000 0.04073 0.03025 = 0.04631 0.00026 0.00419 -0.00165 AFIX 43 H8 2 0.320433 0.400629 0.803507 11.00000 -1.20000 AFIX 0 C9 1 0.494865 0.443333 0.864227 11.00000 0.04897 0.03749 = 0.06229 0.00284 -0.00152 0.00699 AFIX 43 H9 2 0.518764 0.341485 0.872637 11.00000 -1.20000 AFIX 0 C10 1 0.576980 0.558291 0.892678 11.00000 0.03791 0.05683 = 0.06643 -0.00293 -0.00845 0.00408 AFIX 43 H10 2 0.656057 0.532736 0.919483 11.00000 -1.20000 AFIX 0 C11 1 0.173587 0.527855 0.548178 11.00000 0.03074 0.03254 = 0.03377 0.00356 0.00294 -0.00239 C12 1 0.168913 0.402324 0.490182 11.00000 0.03677 0.03935 = 0.03040 0.00034 0.00734 -0.00158 AFIX 43 H12 2 0.192411 0.409380 0.432963 11.00000 -1.20000 AFIX 0 C13 1 0.544668 0.711278 0.882346 11.00000 0.04299 0.04723 = 0.06204 -0.01118 -0.00024 -0.01067 AFIX 43 H13 2 0.600612 0.788614 0.901675 11.00000 -1.20000 AFIX 0 C14 1 0.426981 0.744903 0.842510 11.00000 0.04179 0.03256 = 0.03457 -0.00314 0.00902 -0.00351 N15 4 0.371857 0.889490 0.827028 11.00000 0.05323 0.02685 = 0.04392 -0.00507 0.01337 -0.00559 C16 1 0.431739 1.034505 0.854200 11.00000 0.07939 0.03292 = 0.06386 -0.01214 0.02128 -0.01538 AFIX 137 H16A 2 0.448063 1.044872 0.921658 11.00000 -1.50000 H16B 2 0.381107 1.117114 0.825615 11.00000 -1.50000 H16C 2 0.505645 1.037427 0.833297 11.00000 -1.50000 AFIX 0 C17 1 0.252386 0.876708 0.789017 11.00000 0.05266 0.03209 = 0.03015 -0.00086 0.01397 0.00504 O18 5 0.180590 0.980744 0.771358 11.00000 0.07146 0.03741 = 0.05214 -0.00161 0.01217 0.01825 O19 5 0.115075 0.649136 0.782112 11.00000 0.03689 0.05044 = 0.04234 -0.00690 0.01666 -0.00113 HKLF 4 REM mo_170918c_0m_a.res in P2(1)/c REM R1 = 0.0320 for 2137 Fo > 4sig(Fo) and 0.0389 for all 2485 data REM 191 parameters refined using 0 restraints END WGHT 0.0493 0.3660 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z+1 HTAB C5 Cl1_$1 EQIV $2 x, -y+3/2, z-1/2 HTAB C12 O18_$2 REM Highest difference peak 0.217, deepest hole -0.254, 1-sigma level 0.044 Q1 1 0.2069 0.7006 0.7148 11.00000 0.05 0.22 Q2 1 0.2812 0.6525 0.7831 11.00000 0.05 0.22 Q3 1 0.3970 1.1002 0.8893 11.00000 0.05 0.16 Q4 1 0.5206 1.0165 0.8992 11.00000 0.05 0.16 Q5 1 0.5199 0.5095 0.9122 11.00000 0.05 0.15 Q6 1 0.4594 1.0739 0.7968 11.00000 0.05 0.14 Q7 1 0.4724 0.7290 0.8933 11.00000 0.05 0.13 Q8 1 0.3794 0.6885 0.8258 11.00000 0.05 0.13 Q9 1 0.4358 0.4472 0.8775 11.00000 0.05 0.13 Q10 1 0.2425 0.7813 0.7711 11.00000 0.05 0.13 Q11 1 0.4070 0.9492 0.8421 11.00000 0.05 0.13 Q12 1 0.1376 0.2525 0.5657 11.00000 0.05 0.12 Q13 1 0.1897 0.9717 0.7117 11.00000 0.05 0.12 Q14 1 0.0602 0.7109 0.6723 11.00000 0.05 0.12 Q15 1 0.6838 0.5208 0.8762 11.00000 0.05 0.12 Q16 1 0.1345 0.5842 0.6625 11.00000 0.05 0.12 Q17 1 0.1391 0.3056 0.6435 11.00000 0.05 0.12 Q18 1 0.2222 1.0604 0.7974 11.00000 0.05 0.12 Q19 1 0.4919 0.7258 0.8409 11.00000 0.05 0.12 Q20 1 0.1912 0.2974 0.5235 11.00000 0.05 0.12 Q21 1 0.1603 0.5258 0.5984 11.00000 0.05 0.12 Q22 1 0.5031 0.3114 0.9125 11.00000 0.05 0.11 Q23 1 0.2772 0.3745 0.8332 11.00000 0.05 0.11 Q24 1 0.2132 0.1291 0.4489 11.00000 0.05 0.11 Q25 1 0.4012 0.6786 0.6144 11.00000 0.05 0.11 Q26 1 0.2431 1.0523 0.6595 11.00000 0.05 0.10 Q27 1 0.9013 0.1239 0.0866 11.00000 0.05 0.10 Q28 1 0.3299 0.8980 0.7837 11.00000 0.05 0.10 Q29 1 0.2060 0.7708 0.5606 11.00000 0.05 0.10 Q30 1 0.1817 0.9984 0.6579 11.00000 0.05 0.10 Q31 1 0.1263 0.4916 0.5042 11.00000 0.05 0.10 Q32 1 0.2866 0.6512 0.5572 11.00000 0.05 0.10 Q33 1 0.1428 0.4429 0.4009 11.00000 0.05 0.10 Q34 1 0.0912 0.1836 0.3001 11.00000 0.05 0.10 Q35 1 0.3460 0.5766 0.8357 11.00000 0.05 0.10 Q36 1 0.2650 0.1727 0.4615 11.00000 0.05 0.10 REM The information below was added by Olex2. REM REM R1 = 0.0320 for 2137 Fo > 4sig(Fo) and 0.0389 for all 20960 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.22, deepest hole -0.25 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0389 REM R1_gt = 0.0320 REM wR_ref = 0.0890 REM GOOF = 1.048 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 20960 REM Reflections_gt = 2137 REM Parameters = n/a REM Hole = -0.25 REM Peak = 0.22 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received'