#data_New_Global_Publ_Block data_global _audit_creation_method ; manual editing of the CIF file created by SHELXTL Ver. 6.10 ; # 1. SUBMISSION DETAILS _publ_contact_author_name ; Raines, Ronald T. ; _publ_contact_author_address ; Department of Biochemistry University of Wisconsin-Madison 433 Babcock Drive Madison, WI 53706 USA ; _publ_contact_author_phone '608-262-8588' _publ_contact_author_fax '608-262-3453' _publ_contact_author_email rtraines@wisc.edu _publ_contact_letter ; Please consider this CIF submission for publication in ; _publ_requested_journal ; ; _publ_requested_category FA # FA 'Full article' # FI 'Full submission - inorganic (Acta C)' # FO 'Full submission - organic (Acta C)' # FM 'Full submission - metal-organic (Acta C)' # CI 'CIF-access paper - inorganic (Acta C)' # CO 'CIF-access paper - organic (Acta C)' # CM 'CIF-access paper - metal-organic (Acta C)' # 2. TITLE AND AUTHOR LIST _publ_section_title ; ; loop_ _publ_author_name _publ_author_address 'Raines, Ronald T.' ; Department of Biochemistry University of Wisconsin-Madison 433 Babcock Drive Madison, WI 53706 USA ; '' ; Department of Biochemistry University of Wisconsin-Madison 433 Babcock Drive Madison, WI 53706 USA ; _publ_section_synopsis ; ; _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Bruker-AXS. (2007-2009). APEX2 (Ver. 2.1-4), SADABS, SAINTPLUS, SHELXTL. Bruker-AXS Inc., Madison, WI, USA. Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F., McCabe, P., Pearson, J, & Taylor, R. (2002). Acta Cryst. B58, 389-397. Cremer D. & Pople J.A. (1975). J. Am. Chem. Soc. 97, 1358-1367. Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Pushmann, H. (2009). J. Appl. Cryst. 42, 339--341. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, Jr., J. A., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B. et al. (2004). Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, USA. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Westrip, S. P. (2009). publCIF. In preparation. ; _publ_section_acknowledgements ; We thank Lara C. Spencer and Dr. Ilia A. Guzei. ; _publ_section_figure_captions ; Figure 1. Molecular structure of (I). The thermal ellipsoids are shown at 50% probability level. ; _publ_section_exptl_prep ; ; _publ_section_exptl_refinement ; All H-atoms were placed in idealized locations and refined as riding with appropriate thermal displacement coefficients U~iso~(H) = 1.2 or 1.5 times U~eq~(bearing atom). ; _iucr_refine_instruction_details ? #3. data _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H15 N O4 S' _chemical_formula_weight 245.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _chemical_absolute_configuration 'ad' # Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.' # # rm : absolute configuration established by the structure determination # of a compound containing a chiral reference molecule of known # absolute configuration. # ad : absolute configuration established by anomalous dispersion effects # in diffraction measurements on the crystal. # rmad : absolute configuration established by the structure determination # of a compound containing a chiral reference molecule of known # absolute configuration and confirmed by anomalous dispersion # effects in diffraction measurements on the crystal. # syn : absolute configuration has not been established by anomalous # dispersion effects in diffraction measurements on the crystal. # The enantiomer has been assigned by reference to an unchanging # chiral centre in the synthetic procedure. # unk : absolute configuration is unknown, there being no firm chemical # evidence for its assignment to hand and it having not been # established by anomalous dispersion effects in diffraction # measurements on the crystal. An arbitrary choice of enantiomer # has been made. # . : inapplicable. _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.5056(6) _cell_length_b 8.2425(8) _cell_length_c 21.780(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1167.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 5760 _cell_measurement_theta_min 2.6421 _cell_measurement_theta_max 28.1861 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.395 _exptl_crystal_F_000 520 _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.460 _exptl_crystal_size_min 0.280 _exptl_absorpt_coefficient_mu 0.276 _shelx_estimated_absorpt_T_min 0.874 _shelx_estimated_absorpt_T_max 0.927 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8743 _exptl_absorpt_correction_T_max 0.9267 _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2003) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Bruker CCD-1000 area detector' _diffrn_measurement_method '0.30\% \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 16028 _diffrn_reflns_av_unetI/netI 0.0200 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.870 _diffrn_reflns_theta_max 28.278 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 2887 _reflns_number_gt 2785 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.708 _reflns_Friedel_fraction_max 0.999 _reflns_Friedel_fraction_full 1.000 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'SMART Ver. 5.622 (Bruker-AXS, 2003)' _computing_cell_refinement 'SAINT Ver. 6.22 (Bruker-AXS, 2003)' _computing_data_reduction 'SAINT Ver. 6.22' _computing_structure_solution 'SHELXTL Ver. 6.10 (Bruker-AXS, 2003)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'SHELXTL Ver. 6.10' _computing_publication_material 'SHELXTL Ver. 6.10' _refine_special_details ; Refined as a 2-component inversion twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.1815P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack -0.01(7) _refine_ls_number_reflns 2887 _refine_ls_number_parameters 149 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0259 _refine_ls_R_factor_gt 0.0248 _refine_ls_wR_factor_ref 0.0658 _refine_ls_wR_factor_gt 0.0650 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 C7 C -0.1890(2) 1.00902(19) 0.92409(7) 0.0152(3) Uani 1 1 d . . . . . S1 S -0.26349(6) 1.03404(5) 0.78720(2) 0.01991(11) Uani 1 1 d . . . . . O1 O -0.35647(18) 0.99995(15) 0.94800(6) 0.0199(3) Uani 1 1 d . . . . . O3 O 0.21550(17) 0.57265(14) 0.88771(5) 0.0172(2) Uani 1 1 d . . . . . O4 O 0.55459(18) 0.54292(15) 0.87093(6) 0.0251(3) Uani 1 1 d . . . . . C2 C -0.0176(2) 0.97598(19) 0.79320(7) 0.0149(3) Uani 1 1 d . . . . . O2 O -0.06884(17) 1.14014(14) 0.92540(5) 0.0177(2) Uani 1 1 d . . . . . N1 N 0.05297(19) 0.90412(17) 0.84370(6) 0.0140(3) Uani 1 1 d . . . . . C4 C 0.2581(3) 0.73717(18) 0.90733(7) 0.0167(3) Uani 1 1 d . . . . . H4 H 0.3843 0.7425 0.9318 0.020 Uiso 1 1 calc R U . . . C9 C 0.3831(2) 0.4867(2) 0.87052(7) 0.0183(3) Uani 1 1 d . . . . . C1 C 0.1328(2) 1.0021(2) 0.74174(7) 0.0187(3) Uani 1 1 d . . . . . H1A H 0.2515 1.0583 0.7571 0.028 Uiso 1 1 calc R U . . . H1B H 0.0692 1.0656 0.7101 0.028 Uiso 1 1 calc R U . . . H1C H 0.1739 0.8991 0.7252 0.028 Uiso 1 1 calc R U . . . C3 C 0.2678(2) 0.85162(19) 0.85279(7) 0.0162(3) Uani 1 1 d . . . . . H3A H 0.3559 0.9437 0.8616 0.019 Uiso 1 1 calc R U . . . H3B H 0.3193 0.7962 0.8166 0.019 Uiso 1 1 calc R U . . . C6 C -0.0790(2) 0.86394(19) 0.89638(7) 0.0151(3) Uani 1 1 d . . . . . H6 H -0.1792 0.7808 0.8846 0.018 Uiso 1 1 calc R U . . . C8 C -0.1569(3) 1.2840(2) 0.95305(9) 0.0230(4) Uani 1 1 d . . . . . H8A H -0.2670 1.3233 0.9278 0.035 Uiso 1 1 calc R U . . . H8B H -0.0531 1.3662 0.9566 0.035 Uiso 1 1 calc R U . . . H8C H -0.2090 1.2578 0.9931 0.035 Uiso 1 1 calc R U . . . C10 C 0.3296(3) 0.3160(2) 0.85371(9) 0.0233(4) Uani 1 1 d . . . . . H10A H 0.4182 0.2797 0.8212 0.035 Uiso 1 1 calc R U . . . H10B H 0.1892 0.3114 0.8402 0.035 Uiso 1 1 calc R U . . . H10C H 0.3471 0.2471 0.8889 0.035 Uiso 1 1 calc R U . . . C5 C 0.0731(3) 0.7942(2) 0.94413(7) 0.0206(3) Uani 1 1 d . . . . . H5A H 0.1130 0.8770 0.9734 0.025 Uiso 1 1 calc R U . . . H5B H 0.0114 0.7043 0.9662 0.025 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 C7 0.0178(7) 0.0158(7) 0.0121(6) 0.0003(5) -0.0006(5) 0.0011(6) S1 0.01493(16) 0.0257(2) 0.01913(18) 0.00414(16) 0.00012(14) 0.00461(15) O1 0.0177(5) 0.0219(6) 0.0201(6) -0.0026(4) 0.0059(4) -0.0006(5) O3 0.0184(5) 0.0148(5) 0.0184(5) -0.0011(4) 0.0015(4) 0.0015(4) O4 0.0182(5) 0.0213(6) 0.0360(7) -0.0011(6) 0.0023(5) 0.0018(5) C2 0.0156(6) 0.0137(7) 0.0153(7) -0.0012(6) 0.0010(5) 0.0010(5) O2 0.0174(5) 0.0141(5) 0.0217(6) -0.0036(4) 0.0017(5) 0.0002(4) N1 0.0127(6) 0.0159(6) 0.0133(6) 0.0006(5) 0.0013(5) 0.0013(5) C4 0.0200(7) 0.0150(7) 0.0151(7) -0.0018(5) -0.0027(6) 0.0027(6) C9 0.0203(7) 0.0182(8) 0.0163(7) 0.0029(6) 0.0012(6) 0.0032(6) C1 0.0191(7) 0.0219(8) 0.0150(7) 0.0025(6) 0.0037(5) 0.0007(6) C3 0.0141(7) 0.0155(7) 0.0189(7) 0.0004(5) -0.0018(6) 0.0011(6) C6 0.0178(7) 0.0145(7) 0.0130(7) -0.0006(5) 0.0037(6) 0.0004(6) C8 0.0238(8) 0.0154(8) 0.0299(9) -0.0072(7) -0.0019(7) 0.0019(6) C10 0.0262(8) 0.0178(8) 0.0259(9) -0.0021(6) 0.0036(7) 0.0019(7) C5 0.0293(9) 0.0191(8) 0.0134(7) 0.0006(6) 0.0022(7) 0.0083(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 C7 O1 1.2099(19) . ? C7 O2 1.3342(19) . ? C7 C6 1.519(2) . ? S1 C2 1.6748(15) . ? O3 C9 1.3535(19) . ? O3 C4 1.4484(18) . ? O4 C9 1.208(2) . ? C2 N1 1.3310(19) . ? C2 C1 1.503(2) . ? O2 C8 1.448(2) . ? N1 C6 1.4709(19) . ? N1 C3 1.476(2) . ? C4 C3 1.518(2) . ? C4 C5 1.520(2) . ? C4 H4 0.9800 . ? C9 C10 1.495(2) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C6 C5 1.547(2) . ? C6 H6 0.9800 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C7 O2 124.64(14) . . ? O1 C7 C6 123.13(14) . . ? O2 C7 C6 111.74(13) . . ? C9 O3 C4 114.69(13) . . ? N1 C2 C1 117.08(13) . . ? N1 C2 S1 121.40(11) . . ? C1 C2 S1 121.51(11) . . ? C7 O2 C8 116.13(13) . . ? C2 N1 C6 122.91(13) . . ? C2 N1 C3 124.59(13) . . ? C6 N1 C3 112.47(12) . . ? O3 C4 C3 111.03(12) . . ? O3 C4 C5 107.07(14) . . ? C3 C4 C5 104.68(13) . . ? O3 C4 H4 111.3 . . ? C3 C4 H4 111.3 . . ? C5 C4 H4 111.3 . . ? O4 C9 O3 122.75(15) . . ? O4 C9 C10 125.32(15) . . ? O3 C9 C10 111.89(14) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C3 C4 104.34(13) . . ? N1 C3 H3A 110.9 . . ? C4 C3 H3A 110.9 . . ? N1 C3 H3B 110.9 . . ? C4 C3 H3B 110.9 . . ? H3A C3 H3B 108.9 . . ? N1 C6 C7 114.06(13) . . ? N1 C6 C5 103.56(12) . . ? C7 C6 C5 109.08(13) . . ? N1 C6 H6 110.0 . . ? C7 C6 H6 110.0 . . ? C5 C6 H6 110.0 . . ? O2 C8 H8A 109.5 . . ? O2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C4 C5 C6 105.48(13) . . ? C4 C5 H5A 110.6 . . ? C6 C5 H5A 110.6 . . ? C4 C5 H5B 110.6 . . ? C6 C5 H5B 110.6 . . ? H5A C5 H5B 108.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C7 O2 C8 -5.6(2) . . . . ? C6 C7 O2 C8 -177.88(13) . . . . ? C1 C2 N1 C6 -177.00(14) . . . . ? S1 C2 N1 C6 2.8(2) . . . . ? C1 C2 N1 C3 1.1(2) . . . . ? S1 C2 N1 C3 -179.11(12) . . . . ? C9 O3 C4 C3 84.95(16) . . . . ? C9 O3 C4 C5 -161.34(13) . . . . ? C4 O3 C9 O4 -0.6(2) . . . . ? C4 O3 C9 C10 177.29(13) . . . . ? C2 N1 C3 C4 -164.39(14) . . . . ? C6 N1 C3 C4 13.89(17) . . . . ? O3 C4 C3 N1 87.78(15) . . . . ? C5 C4 C3 N1 -27.42(16) . . . . ? C2 N1 C6 C7 -58.0(2) . . . . ? C3 N1 C6 C7 123.66(14) . . . . ? C2 N1 C6 C5 -176.45(14) . . . . ? C3 N1 C6 C5 5.23(17) . . . . ? O1 C7 C6 N1 148.59(15) . . . . ? O2 C7 C6 N1 -39.03(18) . . . . ? O1 C7 C6 C5 -96.18(18) . . . . ? O2 C7 C6 C5 76.20(16) . . . . ? O3 C4 C5 C6 -86.82(15) . . . . ? C3 C4 C5 C6 31.11(17) . . . . ? N1 C6 C5 C4 -22.36(16) . . . . ? C7 C6 C5 C4 -144.19(13) . . . . ? _refine_diff_density_max 0.320 _refine_diff_density_min -0.186 _refine_diff_density_rms 0.044 _shelxl_version_number 2013-4 _shelx_res_file ; TITL raines12 in P2(1)2(1)2(1) CELL 0.71073 6.5056 8.2425 21.7804 90.000 90.000 90.000 ZERR 4.00 0.0006 0.0008 0.0022 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O S UNIT 40 60 4 16 4 L.S. 100 ACTA bond $h conf twin wpdb -2 BOND FMAP 2 PLAN 10 SIZE 0.28 0.46 0.50 TEMP 0 WGHT 0.040000 0.181500 BASF -0.00965 FVAR 0.65090 MOLE 1 C7 1 -0.189004 1.009018 0.924090 11.00000 0.01778 0.01577 = 0.01213 0.00026 -0.00058 0.00114 S1 5 -0.263490 1.034042 0.787199 11.00000 0.01493 0.02567 = 0.01913 0.00414 0.00012 0.00461 O1 4 -0.356471 0.999945 0.948002 11.00000 0.01773 0.02185 = 0.02008 -0.00264 0.00586 -0.00062 O3 4 0.215502 0.572653 0.887715 11.00000 0.01840 0.01484 = 0.01843 -0.00106 0.00146 0.00153 O4 4 0.554594 0.542923 0.870929 11.00000 0.01815 0.02130 = 0.03599 -0.00108 0.00228 0.00179 C2 1 -0.017600 0.975976 0.793197 11.00000 0.01560 0.01373 = 0.01528 -0.00119 0.00104 0.00097 O2 4 -0.068843 1.140144 0.925403 11.00000 0.01736 0.01405 = 0.02166 -0.00364 0.00172 0.00021 N1 3 0.052974 0.904125 0.843705 11.00000 0.01266 0.01586 = 0.01334 0.00055 0.00134 0.00132 C4 1 0.258088 0.737167 0.907326 11.00000 0.01996 0.01500 = 0.01505 -0.00179 -0.00274 0.00272 AFIX 13 H4 2 0.384327 0.742509 0.931793 11.00000 -1.20000 AFIX 0 C9 1 0.383145 0.486666 0.870516 11.00000 0.02034 0.01823 = 0.01629 0.00292 0.00120 0.00319 C1 1 0.132837 1.002109 0.741742 11.00000 0.01914 0.02192 = 0.01503 0.00250 0.00371 0.00065 AFIX 137 H1A 2 0.251469 1.058310 0.757065 11.00000 -1.50000 H1B 2 0.069217 1.065626 0.710059 11.00000 -1.50000 H1C 2 0.173886 0.899078 0.725246 11.00000 -1.50000 AFIX 0 C3 1 0.267789 0.851617 0.852786 11.00000 0.01410 0.01555 = 0.01893 0.00038 -0.00184 0.00110 AFIX 23 H3A 2 0.355907 0.943676 0.861558 11.00000 -1.20000 H3B 2 0.319308 0.796161 0.816645 11.00000 -1.20000 AFIX 0 C6 1 -0.079050 0.863941 0.896379 11.00000 0.01775 0.01453 = 0.01299 -0.00061 0.00367 0.00038 AFIX 13 H6 2 -0.179224 0.780778 0.884599 11.00000 -1.20000 AFIX 0 C8 1 -0.156918 1.283997 0.953045 11.00000 0.02378 0.01540 = 0.02985 -0.00721 -0.00188 0.00186 AFIX 137 H8A 2 -0.267023 1.323342 0.927758 11.00000 -1.50000 H8B 2 -0.053074 1.366202 0.956633 11.00000 -1.50000 H8C 2 -0.209050 1.257819 0.993072 11.00000 -1.50000 AFIX 0 C10 1 0.329612 0.315962 0.853711 11.00000 0.02623 0.01782 = 0.02592 -0.00207 0.00365 0.00189 AFIX 137 H10A 2 0.418161 0.279744 0.821225 11.00000 -1.50000 H10B 2 0.189232 0.311400 0.840235 11.00000 -1.50000 H10C 2 0.347068 0.247126 0.888881 11.00000 -1.50000 AFIX 0 C5 1 0.073107 0.794184 0.944130 11.00000 0.02933 0.01911 = 0.01337 0.00065 0.00215 0.00833 AFIX 23 H5A 2 0.113038 0.876971 0.973449 11.00000 -1.20000 H5B 2 0.011449 0.704305 0.966205 11.00000 -1.20000 AFIX 0 HKLF 4 REM raines12 in P2(1)2(1)2(1) REM R1 = 0.0248 for 2785 Fo > 4sig(Fo) and 0.0259 for all 2887 data REM 149 parameters refined using 0 restraints END WGHT 0.0383 0.1983 REM Highest difference peak 0.320, deepest hole -0.186, 1-sigma level 0.044 Q1 1 -0.1345 1.0137 0.7936 11.00000 0.05 0.32 Q2 1 0.1666 0.7591 0.9248 11.00000 0.05 0.30 Q3 1 -0.1298 0.9380 0.9077 11.00000 0.05 0.30 Q4 1 0.2624 0.7963 0.8826 11.00000 0.05 0.29 Q5 1 -0.0174 0.8859 0.8695 11.00000 0.05 0.25 Q6 1 -0.0007 0.8343 0.9205 11.00000 0.05 0.25 Q7 1 0.1553 0.8815 0.8485 11.00000 0.05 0.23 Q8 1 0.0607 0.9871 0.7675 11.00000 0.05 0.22 Q9 1 0.2394 0.6562 0.8947 11.00000 0.05 0.21 Q10 1 -0.1529 1.1019 0.9096 11.00000 0.05 0.20 ; _shelx_res_checksum 19835 _shelx_hkl_file ; 0 0 -1 0.00 0.03 0 0 2 31.54 0.69 0 0 2 23.48 0.57 0 0 -3 0.54 0.22 0 0 -3 1.02 0.29 0 0 3 0.34 0.22 0 0 3 0.51 0.21 0 0 3 0.67 0.21 0 0 -4 3418.80 21.85 0 0 -4 3646.66 25.28 0 0 4 3664.99 23.58 0 0 4 3600.30 24.97 0 0 4 3817.96 25.76 0 0 -5 0.00 0.29 0 0 -5 0.01 0.32 0 0 5 -0.12 0.27 0 0 5 -0.28 0.29 0 0 5 -0.04 0.28 0 0 -6 2539.86 14.19 0 0 -6 2360.69 16.04 0 0 6 2593.75 17.38 0 0 6 2537.42 19.90 0 0 6 2673.55 16.76 0 0 -7 0.06 0.34 0 0 -7 0.40 0.41 0 0 7 2.51 0.53 0 0 7 0.21 0.36 0 0 7 0.01 0.36 0 0 -8 25.12 1.30 0 0 -8 27.04 1.47 0 0 8 29.09 1.43 0 0 8 28.32 1.33 0 0 8 27.78 1.22 0 0 -9 -0.06 0.43 0 0 -9 2.08 0.70 0 0 9 0.11 0.38 0 0 9 0.19 0.44 0 0 9 3.01 0.61 0 0 -10 262.27 4.37 0 0 -10 254.56 4.77 0 0 10 271.05 4.43 0 0 10 258.13 4.18 0 0 10 261.42 3.92 0 0 -11 0.37 0.56 0 0 -11 0.24 0.53 0 0 11 0.88 0.54 0 0 11 0.60 0.51 0 0 11 0.28 0.43 0 0 -12 1152.79 10.10 0 0 -12 1117.34 11.01 0 0 12 1247.23 10.47 0 0 12 1163.32 9.77 0 0 12 1235.44 9.42 0 0 -14 1075.04 10.62 0 0 -14 1029.14 11.49 0 0 14 1195.08 11.15 0 0 14 1068.36 10.14 0 0 14 1113.01 9.62 0 0 -16 65.62 2.98 0 0 -16 56.58 3.02 0 0 16 66.53 2.98 0 0 16 68.25 2.67 0 0 -17 0.26 0.82 0 0 -17 0.67 0.93 0 0 17 0.66 0.82 0 0 17 0.25 0.73 0 0 -18 89.99 3.66 0 0 -18 86.15 3.95 0 0 18 93.00 3.55 0 0 18 97.75 3.36 0 0 -19 0.89 1.14 0 0 19 0.62 0.88 0 0 19 0.62 0.78 0 0 -20 152.92 5.57 0 0 20 164.15 4.96 0 0 -21 1.09 1.21 0 0 -22 85.49 4.50 0 0 -23 0.66 1.24 0 0 -24 84.40 4.76 0 0 -25 0.56 1.59 0 0 -26 80.69 4.93 0 0 -27 2.08 1.89 0 0 -28 57.04 4.61 0 0 -29 0.03 1.65 0 -1 0 1.61 0.25 0 -1 0 1.40 0.26 0 1 0 1.94 0.27 0 1 0 1.53 0.24 0 -1 -1 332.03 3.01 0 -1 1 336.66 2.92 0 -1 1 331.29 3.10 0 1 -1 280.58 2.59 0 1 -1 300.12 2.84 0 1 -1 309.25 2.89 0 1 1 306.79 2.87 0 -1 -2 920.34 5.69 0 -1 -2 928.98 6.01 0 -1 -2 884.37 6.74 0 -1 2 924.77 5.70 0 -1 2 949.83 6.13 0 1 -2 865.84 7.65 0 1 2 895.83 5.54 0 1 2 911.53 5.97 0 -1 -3 411.10 3.58 0 -1 -3 444.36 3.97 0 -1 -3 430.01 3.72 0 -1 3 436.21 3.71 0 -1 3 431.68 3.68 0 -1 3 443.44 4.07 0 1 -3 419.52 3.62 0 1 -3 425.55 3.90 0 -1 -4 12.27 0.80 0 -1 -4 13.31 0.81 0 -1 -4 11.82 0.54 0 -1 4 12.62 0.76 0 -1 4 11.14 0.57 0 -1 4 12.10 0.81 0 1 -4 10.82 0.76 0 1 -4 10.96 0.81 0 1 4 12.41 0.75 0 1 4 12.08 0.83 0 -1 -5 757.51 5.69 0 -1 -5 772.98 6.23 0 -1 -5 766.51 5.35 0 -1 5 778.91 5.81 0 -1 5 763.48 5.28 0 -1 5 772.51 6.09 0 1 -5 673.66 5.34 0 1 5 808.31 5.85 0 1 5 803.07 6.36 0 -1 -6 7174.24 40.01 0 -1 -6 7551.56 45.24 0 -1 -6 7784.10 43.55 0 -1 6 6491.26 37.09 0 -1 6 6975.82 38.41 0 -1 6 7725.36 47.90 0 1 -6 6924.31 38.00 0 1 -6 7104.66 46.10 0 1 6 7316.96 41.14 0 1 6 7339.09 45.26 0 -1 -7 225.81 3.50 0 -1 -7 223.27 3.80 0 -1 7 229.57 3.53 0 -1 7 224.27 2.93 0 -1 7 242.59 3.71 0 1 -7 216.34 3.43 0 1 -7 211.97 3.73 0 1 7 222.28 3.70 0 -1 -8 475.08 5.38 0 -1 -8 440.93 5.66 0 -1 8 478.38 5.41 0 -1 8 467.33 4.59 0 -1 8 467.25 5.41 0 1 -8 462.82 5.31 0 1 -8 445.74 5.73 0 1 8 522.74 5.60 0 1 8 462.57 5.58 0 1 8 533.49 4.56 0 -1 -9 130.90 3.01 0 -1 -9 123.53 3.21 0 -1 9 135.46 3.06 0 -1 9 127.50 2.55 0 -1 9 136.45 3.08 0 1 -9 126.76 2.96 0 1 -9 126.93 3.26 0 1 9 140.97 3.08 0 1 9 135.20 3.21 0 1 9 148.34 2.50 0 -1 -10 789.89 7.73 0 -1 -10 762.59 8.33 0 -1 10 861.05 8.06 0 -1 10 770.41 6.68 0 -1 10 824.71 7.84 0 1 -10 765.02 7.57 0 1 -10 755.94 8.31 0 1 10 856.27 7.96 0 1 10 810.17 8.12 0 1 10 883.71 6.62 0 -1 -11 53.11 2.17 0 -1 -11 52.99 2.44 0 -1 11 59.45 2.30 0 -1 11 56.73 1.98 0 -1 11 65.11 2.36 0 1 -11 56.06 2.23 0 1 -11 53.48 2.39 0 1 11 60.53 2.29 0 1 11 55.77 2.32 0 1 11 61.48 1.86 0 -1 -12 516.27 6.83 0 -1 -12 480.85 7.26 0 -1 12 525.71 6.91 0 -1 12 499.52 5.92 0 -1 12 530.79 6.78 0 1 -12 509.77 6.79 0 1 -12 455.79 7.08 0 1 12 561.09 7.05 0 1 12 520.16 7.05 0 1 12 553.76 5.68 0 -1 -13 69.47 2.72 0 -1 -13 68.26 2.93 0 -1 13 75.76 2.81 0 -1 13 68.10 2.38 0 -1 13 76.94 2.80 0 1 -13 72.11 2.78 0 1 -13 66.34 2.94 0 1 13 78.45 2.88 0 1 13 69.13 2.80 0 1 13 75.91 2.27 0 -1 -14 51.75 2.47 0 -1 -14 45.96 2.56 0 -1 14 54.44 2.52 0 -1 14 47.07 2.11 0 -1 14 50.88 2.40 0 1 -14 48.44 2.38 0 1 -14 47.32 2.59 0 1 14 54.80 2.50 0 1 14 49.68 2.44 0 1 14 54.53 2.05 0 -1 -15 132.06 3.99 0 -1 -15 107.35 3.95 0 -1 15 139.29 4.06 0 -1 15 127.71 3.48 0 -1 15 131.24 3.78 0 1 -15 119.52 3.76 0 1 -15 118.80 4.15 0 1 15 143.90 4.08 0 1 15 131.80 4.03 0 1 15 139.04 3.25 0 -1 -16 369.28 6.79 0 -1 -16 360.21 7.41 0 -1 16 418.93 7.23 0 -1 16 380.83 6.12 0 -1 16 411.56 6.81 0 1 -16 371.29 6.79 0 1 -16 368.81 7.51 0 1 16 412.89 7.09 0 1 16 384.93 6.99 0 1 16 412.87 5.75 0 -1 -17 6.55 1.23 0 -1 -17 6.24 1.39 0 -1 17 6.55 1.16 0 1 -17 7.91 1.52 0 1 17 7.36 1.34 0 -1 -18 820.83 10.83 0 -1 -18 859.93 12.22 0 -1 18 922.85 10.21 0 -1 18 953.56 10.94 0 1 -18 830.83 12.03 0 1 18 888.40 11.25 0 -1 -19 70.05 3.81 0 -1 19 79.70 3.40 0 1 -19 72.83 3.86 0 1 19 69.92 3.43 0 -1 -20 545.56 10.42 0 -1 20 613.79 9.28 0 1 -20 503.11 10.03 0 1 20 570.09 9.57 0 -1 -21 42.48 3.19 0 1 -21 46.11 3.32 0 1 21 48.80 3.13 0 -1 -22 53.82 3.64 0 1 -22 53.67 3.64 0 1 22 55.99 3.44 0 -1 -23 37.74 3.23 0 1 -23 40.66 3.40 0 1 23 44.25 3.21 0 -1 -24 19.45 2.67 0 1 -24 21.08 2.86 0 -1 -25 21.02 2.93 0 1 -25 22.00 3.02 0 -1 -26 24.97 3.26 0 1 -26 22.62 3.01 0 -1 -27 19.39 3.05 0 1 -27 23.89 3.23 0 -1 -28 3.92 2.09 0 1 -28 5.71 2.19 0 -2 0 4372.62 26.82 0 -2 0 5026.39 33.13 0 2 0 4211.01 25.89 0 2 0 4609.50 29.95 0 2 0 4803.70 30.06 0 -2 -1 81.75 1.79 0 -2 -1 82.49 1.78 0 -2 1 80.45 1.79 0 -2 1 84.82 1.97 0 2 -1 83.74 1.73 0 2 -1 74.58 1.73 0 2 1 82.10 1.91 0 2 1 77.46 1.75 0 -2 -2 3169.25 18.45 0 -2 -2 3413.49 20.67 0 -2 2 3260.57 18.35 0 -2 2 3526.92 24.76 0 2 -2 2958.72 18.79 0 2 -2 3362.57 22.49 0 2 -2 3181.52 21.01 0 2 2 3132.39 21.29 0 2 2 3170.21 20.11 0 2 2 3438.46 21.40 0 -2 -3 38.73 1.37 0 -2 -3 36.35 1.36 0 -2 -3 37.01 1.14 0 -2 3 35.83 1.33 0 -2 3 37.95 1.50 0 2 -3 32.74 1.23 0 2 -3 35.41 1.07 0 2 -3 34.74 1.35 0 2 3 34.45 1.28 0 2 3 36.07 1.46 0 -2 -4 161.82 2.77 0 -2 -4 163.43 2.90 0 -2 -4 149.76 2.17 0 -2 4 171.14 2.86 0 -2 4 156.55 3.05 0 2 -4 149.75 2.63 0 2 -4 154.52 2.15 0 2 -4 145.42 2.75 0 2 4 161.96 2.73 0 2 4 162.43 3.09 0 -2 -5 813.50 6.54 0 -2 -5 867.48 7.15 0 -2 -5 786.15 5.45 0 -2 5 833.80 6.65 0 -2 5 806.80 7.21 0 2 -5 818.50 5.59 0 2 -5 755.58 6.70 0 2 5 848.50 6.59 0 2 5 838.29 7.41 0 -2 -6 248.45 3.77 0 -2 -6 251.44 4.03 0 -2 -6 232.55 2.73 0 -2 6 247.57 3.79 0 -2 6 259.26 4.22 0 2 -6 223.07 3.55 0 2 -6 233.77 2.80 0 2 -6 229.39 3.89 0 2 6 250.24 3.73 0 2 6 238.11 4.10 0 -2 -7 709.75 6.68 0 -2 -7 713.85 7.19 0 -2 -7 661.15 4.99 0 -2 7 702.17 6.68 0 -2 7 647.00 5.07 0 -2 7 691.69 7.19 0 2 -7 659.05 6.40 0 2 -7 677.62 7.04 0 2 7 745.17 6.76 0 2 7 691.81 7.30 0 -2 -8 237.47 4.05 0 -2 -8 238.03 4.38 0 -2 -8 242.36 2.95 0 -2 8 249.62 4.19 0 -2 8 227.28 3.04 0 -2 8 247.49 4.45 0 2 -8 229.58 3.96 0 2 -8 230.46 4.33 0 2 8 261.36 4.20 0 2 8 244.20 4.54 0 -2 -9 738.20 7.48 0 -2 -9 735.34 8.04 0 -2 -9 717.78 5.47 0 -2 9 734.97 7.47 0 -2 9 709.03 5.80 0 -2 9 707.26 7.78 0 2 -9 671.10 7.08 0 2 -9 664.26 7.70 0 2 9 763.52 7.49 0 2 9 694.23 7.92 0 -2 -10 103.75 2.97 0 -2 -10 103.24 3.24 0 -2 -10 108.97 2.16 0 -2 10 108.87 3.04 0 -2 10 98.92 2.27 0 -2 10 105.55 3.18 0 2 -10 101.33 2.95 0 2 -10 96.29 3.11 0 2 10 115.95 3.10 0 2 10 99.14 3.15 0 -2 -11 341.31 5.53 0 -2 -11 341.67 6.02 0 -2 11 349.44 5.61 0 -2 11 333.37 4.33 0 -2 11 340.32 5.79 0 2 -11 326.40 5.39 0 2 -11 315.79 5.83 0 2 11 378.31 5.73 0 2 11 341.25 5.98 0 2 11 391.45 4.25 0 -2 -12 1228.44 10.94 0 -2 -12 1180.23 11.65 0 -2 12 1197.17 10.80 0 -2 12 1151.75 8.57 0 -2 12 1227.10 11.32 0 2 -12 1172.13 10.61 0 2 -12 1058.91 11.09 0 2 12 1321.59 11.17 0 2 12 1182.08 11.49 0 2 12 1343.42 8.52 0 -2 -13 27.16 1.91 0 -2 -13 24.12 1.90 0 -2 13 25.92 1.81 0 -2 13 25.10 1.53 0 -2 13 28.90 1.99 0 2 -13 27.17 1.84 0 2 -13 24.58 1.99 0 2 13 26.90 1.88 0 2 13 24.76 1.98 0 2 13 28.13 1.40 0 -2 -14 388.97 6.64 0 -2 -14 381.97 7.17 0 -2 14 445.43 7.12 0 -2 14 385.93 5.37 0 -2 14 428.26 7.10 0 2 -14 400.04 6.72 0 2 -14 372.19 7.13 0 2 14 431.46 6.87 0 2 14 398.67 7.13 0 2 14 447.51 5.13 0 -2 -15 1.30 0.79 0 -2 -15 1.81 0.91 0 -2 15 3.92 1.04 0 -2 15 2.18 0.78 0 -2 15 2.01 0.91 0 2 -15 1.90 0.86 0 2 -15 3.45 1.06 0 2 15 1.85 0.89 0 -2 -16 6.02 1.25 0 -2 -16 8.27 1.54 0 -2 16 9.59 1.43 0 -2 16 7.97 1.16 0 -2 16 8.00 1.35 0 2 -16 8.04 1.47 0 2 16 8.84 1.49 0 -2 -17 124.76 4.28 0 -2 -17 117.00 4.49 0 -2 17 131.11 4.33 0 -2 17 124.44 4.25 0 2 -17 115.12 4.52 0 2 17 128.18 4.53 0 -2 -18 27.74 2.28 0 -2 -18 27.34 2.42 0 -2 18 31.87 2.42 0 2 -18 26.91 2.41 0 2 18 29.27 2.39 0 -2 -19 174.78 5.82 0 -2 19 196.61 5.56 0 2 -19 163.59 5.71 0 2 19 179.26 5.61 0 -2 -20 63.80 3.75 0 -2 20 76.56 3.73 0 2 -20 58.63 3.68 0 2 20 72.88 3.81 0 -2 -21 90.56 4.62 0 -2 21 104.57 4.35 0 2 -21 94.18 4.68 0 2 21 101.27 4.53 0 -2 -22 173.53 6.42 0 -2 22 186.66 5.82 0 2 -22 166.24 6.31 0 2 22 180.02 6.09 0 -2 -23 151.88 6.17 0 2 -23 151.73 6.19 0 2 23 169.42 6.08 0 -2 -24 292.49 8.74 0 2 -24 281.33 8.61 0 2 24 310.57 8.33 0 -2 -25 26.09 3.00 0 2 -25 25.95 3.11 0 2 25 24.93 2.97 0 -2 -26 51.40 4.18 0 2 -26 50.08 4.12 0 -2 -27 7.73 2.34 0 2 -27 12.28 2.67 0 -2 -28 64.94 4.81 0 2 -28 60.94 4.68 0 -3 0 0.02 0.43 0 -3 0 0.09 0.37 0 3 0 0.02 0.35 0 3 0 1.43 0.51 0 3 0 -0.28 0.36 0 -3 -1 261.79 3.82 0 -3 -1 254.76 3.81 0 -3 1 263.29 3.86 0 -3 1 258.90 4.11 0 3 -1 235.08 3.57 0 3 -1 258.59 3.68 0 3 -1 243.13 3.71 0 3 1 241.42 3.60 0 3 1 265.72 4.03 0 3 1 259.80 3.82 0 -3 -2 94.60 2.35 0 -3 -2 95.81 2.31 0 -3 2 100.85 2.46 0 -3 2 97.55 2.65 0 3 -2 86.37 2.24 0 3 -2 93.08 2.15 0 3 -2 90.20 2.33 0 3 2 90.44 2.28 0 3 2 94.46 2.55 0 3 2 91.69 2.34 0 -3 -3 588.15 5.92 0 -3 -3 604.78 6.11 0 -3 -3 616.78 5.67 0 -3 3 636.72 6.20 0 -3 3 610.71 6.71 0 3 -3 595.23 5.31 0 3 -3 570.93 5.97 0 3 3 585.91 5.80 0 3 3 588.40 6.47 0 -3 -4 150.00 3.09 0 -3 -4 155.44 3.21 0 -3 -4 146.34 2.68 0 -3 4 153.15 3.12 0 -3 4 141.10 3.34 0 3 -4 139.07 2.95 0 3 -4 144.85 2.53 0 3 -4 145.61 3.14 0 3 4 147.59 3.01 0 3 4 149.96 3.41 0 -3 -5 188.69 3.58 0 -3 -5 194.77 3.73 0 -3 -5 189.06 2.97 0 -3 5 192.19 3.60 0 -3 5 193.46 4.03 0 3 -5 183.05 3.47 0 3 -5 187.07 2.85 0 3 -5 178.95 3.61 0 3 5 190.50 3.51 0 3 5 189.29 3.97 0 -3 -6 3530.23 16.36 0 -3 -6 3613.79 17.36 0 -3 -6 3568.55 19.65 0 -3 6 3593.29 16.58 0 -3 6 3560.59 29.15 0 3 -6 3384.08 15.78 0 3 -6 3465.97 20.52 0 3 -6 3382.87 16.84 0 3 6 3593.38 18.98 0 3 6 3657.25 18.49 0 -3 -7 2329.89 13.49 0 -3 -7 2410.16 14.44 0 -3 -7 2363.03 11.53 0 -3 7 2327.89 13.54 0 -3 7 2403.45 15.22 0 3 -7 2244.01 13.08 0 3 -7 2357.15 11.46 0 3 -7 2308.80 14.21 0 3 7 2486.83 13.66 0 3 7 2374.65 15.17 0 -3 -8 117.45 3.14 0 -3 -8 112.82 3.25 0 -3 -8 114.31 2.28 0 -3 8 124.35 3.27 0 -3 8 118.51 3.50 0 3 -8 104.77 2.94 0 3 -8 111.70 2.27 0 3 -8 110.94 3.25 0 3 8 121.74 3.11 0 3 8 117.81 3.50 0 -3 -9 -0.15 0.43 0 -3 -9 -0.27 0.48 0 -3 -9 0.39 0.40 0 -3 9 -0.07 0.43 0 -3 9 -0.20 0.52 0 3 -9 0.56 0.57 0 3 -9 0.11 0.40 0 3 -9 -0.30 0.43 0 3 9 -0.37 0.50 0 3 9 0.18 0.58 0 -3 -10 0.31 0.56 0 -3 -10 0.39 0.66 0 -3 -10 0.47 0.45 0 -3 10 1.46 0.68 0 -3 10 1.99 0.75 0 3 -10 1.45 0.70 0 3 -10 0.42 0.45 0 3 -10 0.76 0.71 0 3 10 -0.35 0.56 0 3 10 0.65 0.69 0 -3 -11 58.32 2.52 0 -3 -11 57.51 2.69 0 -3 -11 60.30 1.76 0 -3 11 62.79 2.61 0 -3 11 66.48 2.92 0 3 -11 59.19 2.49 0 3 -11 58.61 1.83 0 3 -11 57.00 2.70 0 3 11 63.00 2.59 0 3 11 61.65 2.88 0 -3 -12 41.77 2.28 0 -3 -12 38.68 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