data_shelxl _audit_creation_date 2016-05-12 _audit_creation_method ; Olex2 1.2-alpha (compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128) ; _publ_contact_author_address ? _publ_contact_author_email ? _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. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C26 H31 N3 O4 S' _chemical_formula_sum 'C26 H32 N3 O4 S' _chemical_formula_weight 482.60 _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' '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' _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 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.08(2) _cell_length_b 11.755(18) _cell_length_c 11.961(14) _cell_angle_alpha 63.18(17) _cell_angle_beta 66.29(17) _cell_angle_gamma 71.29(18) _cell_volume 1254(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 202 _cell_measurement_temperature 150 _cell_measurement_theta_max 29.2 _cell_measurement_theta_min 3.1 _shelx_estimated_absorpt_T_max 0.993 _shelx_estimated_absorpt_T_min 0.974 _exptl_absorpt_coefficient_mu 0.166 _exptl_absorpt_correction_T_max 0.997 _exptl_absorpt_correction_T_min 0.989 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.278 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 514 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.04 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1440 _diffrn_reflns_av_unetI/netI 0.1512 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 15311 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 24.995 _diffrn_reflns_theta_max 24.995 _diffrn_reflns_theta_min 3.067 _diffrn_ambient_temperature 150 _diffrn_detector CCD _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; scan: Number of images: 360 Slice: -110.0000 - 70.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 0.0000 Phi: 108.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 176 Slice: -69.0000 - 19.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -72.0000 Phi: 108.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 158 Slice: -60.0000 - 19.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -72.0000 Phi: -108.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 107 Slice: -34.5000 - 19.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -72.0000 Phi: -36.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 60 Slice: -40.0000 - -10.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -72.0000 Phi: -180.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 61 Slice: -58.5000 - -28.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -72.0000 Phi: 36.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 258 Slice: -59.0000 - 70.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 72.0000 Phi: 36.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 180 Slice: -59.0000 - 31.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 72.0000 Phi: -180.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 196 Slice: -91.0000 - 7.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 0.0000 Phi: 36.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 99 Slice: -59.0000 - -9.5000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 72.0000 Phi: -36.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 101 Slice: -59.0000 - -8.5000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 72.0000 Phi: 108.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 87 Slice: -51.5000 - -8.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 72.0000 Phi: -108.0000 XTD: 44.9703 2theta: -20.0220 scan: Number of images: 174 Slice: -110.0000 - -23.0000 Image width: 0.5000 Exp time: 8.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 0.0000 Phi: -108.0000 XTD: 44.9703 2theta: -20.0220 ; _diffrn_measurement_device ; AFC12 (Right): Kappa 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support Fiber _diffrn_orient_matrix_type XPlain _diffrn_orient_matrix_UB_11 -0.012986 _diffrn_orient_matrix_UB_12 0.058469 _diffrn_orient_matrix_UB_13 -0.080122 _diffrn_orient_matrix_UB_21 0.018687 _diffrn_orient_matrix_UB_22 0.067440 _diffrn_orient_matrix_UB_23 0.066792 _diffrn_orient_matrix_UB_31 0.078167 _diffrn_orient_matrix_UB_32 -0.057207 _diffrn_orient_matrix_UB_33 -0.017029 _diffrn_radiation_monochromator Confocal _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_source MicroMax003_Mo _diffrn_source_current 0.6 _diffrn_source_power 0.0 _diffrn_source_voltage 50.0 _diffrn_special_details ; ? ; _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2164 _reflns_number_total 4396 _reflns_shell_number_unique_all 6730 _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 ; CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013) ; _computing_data_collection ; CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.348 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.070 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.870 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 313 _refine_ls_number_reflns 4396 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1060 _refine_ls_R_factor_gt 0.0621 _refine_ls_restrained_S_all 0.870 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1244 _refine_ls_wR_factor_ref 0.1519 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C9(H9), C10(H10), C6(H6), C2(H2) 2.b Aromatic/amide H refined with riding coordinates: N1(H1), C20(H20), C12(H12), C17(H17), C16(H16), C13(H13), C23(H23), C22(H22), C21(H21) 2.c Idealised Me refined as rotating group: C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C) ; _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 S1 S 0.88977(9) 0.31517(10) 0.89801(8) 0.0340(3) Uani 1 1 d . . . . . O3 O 0.4781(2) 0.5919(2) 0.8117(2) 0.0315(6) Uani 1 1 d . . . . . O4 O 0.6711(2) 0.6040(2) 0.6425(2) 0.0350(6) Uani 1 1 d . . . . . O2 O 0.4862(2) 0.2931(2) 0.8585(2) 0.0369(7) Uani 1 1 d . . . . . O1 O 0.4300(3) 0.2366(3) 1.0795(2) 0.0510(8) Uani 1 1 d . . . . . N3 N 1.0914(3) 0.1020(3) 0.8628(3) 0.0310(7) Uani 1 1 d . . . . . N1 N 0.5869(3) 0.3548(3) 0.9504(2) 0.0289(7) Uani 1 1 d . . . . . H1 H 0.5968 0.3441 1.0241 0.035 Uiso 1 1 calc R . . . . N2 N 0.6621(3) 0.4331(3) 0.8301(3) 0.0276(7) Uani 1 1 d . . . . . C19 C 1.0286(3) 0.0715(3) 0.7182(3) 0.0268(8) Uani 1 1 d . . . . . C26 C 0.9826(3) 0.1937(3) 0.8356(3) 0.0278(8) Uani 1 1 d . . . . . C18 C 0.9401(3) 0.1800(3) 0.7520(3) 0.0254(8) Uani 1 1 d . . . . . C9 C 0.7981(3) 0.3777(3) 0.7750(3) 0.0278(8) Uani 1 1 d . . . . . H9 H 0.8420 0.4492 0.6974 0.033 Uiso 1 1 calc R . . . . C4 C 0.4986(3) 0.2949(3) 0.9536(3) 0.0298(9) Uani 1 1 d . . . . . C11 C 0.8133(3) 0.3251(3) 0.5853(3) 0.0254(8) Uani 1 1 d . . . . . C10 C 0.8144(3) 0.2691(3) 0.7270(3) 0.0254(8) Uani 1 1 d . . . . . H10 H 0.7377 0.2210 0.7839 0.031 Uiso 1 1 calc R . . . . C24 C 1.1218(3) 0.0260(4) 0.7904(3) 0.0333(9) Uani 1 1 d . . . . . C20 C 1.0375(3) 0.0081(3) 0.6405(3) 0.0317(9) Uani 1 1 d . . . . . H20 H 0.9758 0.0364 0.5927 0.038 Uiso 1 1 calc R . . . . C12 C 0.6971(3) 0.3467(3) 0.5545(3) 0.0301(9) Uani 1 1 d . . . . . H12 H 0.6171 0.3236 0.6232 0.036 Uiso 1 1 calc R . . . . C14 C 0.8118(4) 0.4360(3) 0.3210(3) 0.0311(9) Uani 1 1 d . . . . . C17 C 0.9280(3) 0.3605(3) 0.4818(3) 0.0308(9) Uani 1 1 d . . . . . H17 H 1.0086 0.3469 0.5000 0.037 Uiso 1 1 calc R . . . . C16 C 0.9268(3) 0.4154(3) 0.3522(3) 0.0315(9) Uani 1 1 d . . . . . H16 H 1.0065 0.4393 0.2834 0.038 Uiso 1 1 calc R . . . . C13 C 0.6969(3) 0.4015(3) 0.4250(3) 0.0311(9) Uani 1 1 d . . . . . H13 H 0.6162 0.4159 0.4066 0.037 Uiso 1 1 calc R . . . . C5 C 0.5924(4) 0.5483(4) 0.7637(3) 0.0278(8) Uani 1 1 d . . . . . C6 C 0.6106(4) 0.7275(3) 0.5563(3) 0.0337(9) Uani 1 1 d . . . . . H6 H 0.5127 0.7294 0.5806 0.040 Uiso 1 1 calc R . . . . C23 C 1.2228(4) -0.0800(4) 0.7833(3) 0.0377(10) Uani 1 1 d . . . . . H23 H 1.2854 -0.1095 0.8303 0.045 Uiso 1 1 calc R . . . . C22 C 1.2285(4) -0.1406(4) 0.7054(4) 0.0410(10) Uani 1 1 d . . . . . H22 H 1.2958 -0.2139 0.7002 0.049 Uiso 1 1 calc R . . . . C21 C 1.1393(4) -0.0980(4) 0.6345(4) 0.0377(9) Uani 1 1 d . . . . . H21 H 1.1475 -0.1418 0.5810 0.045 Uiso 1 1 calc R . . . . C25 C 1.1674(4) 0.0930(4) 0.9411(3) 0.0442(11) Uani 1 1 d . . . . . H25A H 1.2485 0.1306 0.8830 0.066 Uiso 1 1 calc GR . . . . H25B H 1.1924 0.0020 0.9937 0.066 Uiso 1 1 calc GR . . . . H25C H 1.1130 0.1404 0.9996 0.066 Uiso 1 1 calc GR . . . . C15 C 0.8129(4) 0.4929(4) 0.1795(3) 0.0429(10) Uani 1 1 d . . . . . H15A H 0.8738 0.5560 0.1271 0.064 Uiso 1 1 calc GR . . . . H15B H 0.7224 0.5358 0.1744 0.064 Uiso 1 1 calc GR . . . . H15C H 0.8432 0.4237 0.1450 0.064 Uiso 1 1 calc GR . . . . C8 C 0.6796(4) 0.7274(4) 0.4188(3) 0.0479(11) Uani 1 1 d . . . . . H8A H 0.7756 0.7252 0.3956 0.072 Uiso 1 1 calc GR . . . . H8B H 0.6421 0.8059 0.3566 0.072 Uiso 1 1 calc GR . . . . H8C H 0.6660 0.6511 0.4149 0.072 Uiso 1 1 calc GR . . . . C7 C 0.6319(4) 0.8372(4) 0.5735(4) 0.0490(11) Uani 1 1 d . . . . . H7A H 0.5863 0.8311 0.6647 0.074 Uiso 1 1 calc GR . . . . H7B H 0.5954 0.9193 0.5143 0.074 Uiso 1 1 calc GR . . . . H7C H 0.7278 0.8330 0.5528 0.074 Uiso 1 1 calc GR . . . . C2 C 0.3235(4) 0.1720(5) 1.1030(4) 0.0566(14) Uani 1 1 d . . . . . H2 H 0.3224 0.1781 1.0173 0.068 Uiso 1 1 calc R . . . . C1 C 0.1939(4) 0.2426(5) 1.1661(4) 0.0611(13) Uani 1 1 d . . . . . H1A H 0.1953 0.2365 1.2500 0.092 Uiso 1 1 calc GR . . . . H1B H 0.1198 0.2036 1.1816 0.092 Uiso 1 1 calc GR . . . . H1C H 0.1820 0.3337 1.1078 0.092 Uiso 1 1 calc GR . . . . C3 C 0.3553(5) 0.0329(5) 1.1875(5) 0.0800(17) Uani 1 1 d . . . . . H3A H 0.4449 -0.0047 1.1442 0.120 Uiso 1 1 calc GR . . . . H3B H 0.2894 -0.0146 1.2006 0.120 Uiso 1 1 calc GR . . . . H3C H 0.3525 0.0270 1.2729 0.120 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0398(6) 0.0364(6) 0.0308(5) -0.0084(5) -0.0134(4) -0.0153(5) O3 0.0247(14) 0.0342(16) 0.0347(14) -0.0141(12) -0.0054(11) -0.0068(12) O4 0.0329(14) 0.0285(15) 0.0284(14) 0.0001(12) -0.0033(11) -0.0103(12) O2 0.0371(16) 0.0473(18) 0.0301(14) -0.0140(13) -0.0051(12) -0.0191(13) O1 0.0532(18) 0.077(2) 0.0323(15) -0.0158(15) 0.0047(13) -0.0521(17) N3 0.0321(18) 0.0326(19) 0.0287(16) -0.0004(15) -0.0158(14) -0.0140(15) N1 0.0354(18) 0.0328(19) 0.0185(15) -0.0050(14) -0.0025(13) -0.0198(15) N2 0.0263(16) 0.0238(17) 0.0266(16) -0.0033(14) -0.0035(13) -0.0116(14) C19 0.0210(19) 0.027(2) 0.0270(19) -0.0001(16) -0.0054(15) -0.0148(17) C26 0.028(2) 0.030(2) 0.0206(18) 0.0002(16) -0.0074(15) -0.0132(18) C18 0.0262(19) 0.026(2) 0.0209(18) -0.0014(16) -0.0076(15) -0.0113(17) C9 0.029(2) 0.024(2) 0.0284(19) -0.0059(16) -0.0043(16) -0.0142(17) C4 0.024(2) 0.029(2) 0.033(2) -0.0125(18) -0.0026(17) -0.0059(17) C11 0.0247(19) 0.020(2) 0.034(2) -0.0090(16) -0.0119(16) -0.0052(16) C10 0.0258(19) 0.021(2) 0.0279(19) -0.0048(16) -0.0073(15) -0.0091(16) C24 0.026(2) 0.030(2) 0.032(2) -0.0009(18) -0.0034(17) -0.0142(18) C20 0.031(2) 0.025(2) 0.038(2) -0.0080(18) -0.0085(17) -0.0119(18) C12 0.026(2) 0.031(2) 0.038(2) -0.0119(18) -0.0089(17) -0.0122(17) C14 0.039(2) 0.025(2) 0.033(2) -0.0074(17) -0.0133(18) -0.0125(18) C17 0.028(2) 0.034(2) 0.031(2) -0.0053(18) -0.0122(16) -0.0127(18) C16 0.033(2) 0.032(2) 0.0260(19) -0.0052(17) -0.0058(16) -0.0145(18) C13 0.032(2) 0.033(2) 0.037(2) -0.0118(18) -0.0187(17) -0.0065(18) C5 0.029(2) 0.029(2) 0.030(2) -0.0108(17) -0.0054(17) -0.0151(18) C6 0.033(2) 0.026(2) 0.035(2) 0.0000(18) -0.0137(18) -0.0088(18) C23 0.029(2) 0.035(2) 0.036(2) 0.0035(19) -0.0123(18) -0.0116(19) C22 0.030(2) 0.028(2) 0.048(2) -0.002(2) -0.0097(19) -0.0037(18) C21 0.033(2) 0.030(2) 0.045(2) -0.0094(19) -0.0116(19) -0.0068(19) C25 0.045(2) 0.050(3) 0.040(2) 0.000(2) -0.023(2) -0.023(2) C15 0.053(3) 0.043(3) 0.034(2) -0.001(2) -0.0206(19) -0.019(2) C8 0.063(3) 0.035(3) 0.036(2) -0.003(2) -0.010(2) -0.017(2) C7 0.066(3) 0.032(3) 0.047(3) -0.009(2) -0.020(2) -0.012(2) C2 0.054(3) 0.086(4) 0.046(3) -0.029(3) 0.007(2) -0.055(3) C1 0.053(3) 0.076(4) 0.050(3) -0.010(3) -0.009(2) -0.036(3) C3 0.076(4) 0.063(4) 0.112(4) -0.049(4) 0.003(3) -0.041(3) _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 C26 1.748(5) . ? S1 C9 1.866(5) . ? O3 C5 1.209(5) . ? O4 C5 1.336(5) . ? O4 C6 1.483(5) . ? O2 C4 1.209(4) . ? O1 C4 1.341(5) . ? O1 C2 1.471(5) . ? N3 C26 1.374(5) . ? N3 C24 1.389(5) . ? N3 C25 1.444(4) . ? N1 H1 0.8800 . ? N1 N2 1.395(5) . ? N1 C4 1.357(5) . ? N2 C9 1.446(5) . ? N2 C5 1.383(5) . ? C19 C18 1.447(6) . ? C19 C24 1.430(5) . ? C19 C20 1.389(5) . ? C26 C18 1.349(4) . ? C18 C10 1.498(6) . ? C9 H9 1.0000 . ? C9 C10 1.556(5) . ? C11 C10 1.521(5) . ? C11 C12 1.394(5) . ? C11 C17 1.390(6) . ? C10 H10 1.0000 . ? C24 C23 1.392(6) . ? C20 H20 0.9500 . ? C20 C21 1.395(6) . ? C12 H12 0.9500 . ? C12 C13 1.384(5) . ? C14 C16 1.387(5) . ? C14 C13 1.392(6) . ? C14 C15 1.510(5) . ? C17 H17 0.9500 . ? C17 C16 1.388(5) . ? C16 H16 0.9500 . ? C13 H13 0.9500 . ? C6 H6 1.0000 . ? C6 C8 1.510(5) . ? C6 C7 1.494(5) . ? C23 H23 0.9500 . ? C23 C22 1.379(5) . ? C22 H22 0.9500 . ? C22 C21 1.386(5) . ? C21 H21 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C2 H2 1.0000 . ? C2 C1 1.499(7) . ? C2 C3 1.499(7) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C26 S1 C9 88.1(2) . . ? C5 O4 C6 117.1(3) . . ? C4 O1 C2 116.6(3) . . ? C26 N3 C24 106.4(3) . . ? C26 N3 C25 127.1(3) . . ? C24 N3 C25 126.3(3) . . ? N2 N1 H1 120.0 . . ? C4 N1 H1 120.0 . . ? C4 N1 N2 119.9(3) . . ? N1 N2 C9 117.5(3) . . ? C5 N2 N1 116.2(3) . . ? C5 N2 C9 125.2(3) . . ? C24 C19 C18 104.7(3) . . ? C20 C19 C18 135.6(3) . . ? C20 C19 C24 119.7(4) . . ? N3 C26 S1 130.3(3) . . ? C18 C26 S1 117.3(3) . . ? C18 C26 N3 112.3(3) . . ? C19 C18 C10 137.2(3) . . ? C26 C18 C19 107.2(3) . . ? C26 C18 C10 115.3(3) . . ? S1 C9 H9 107.4 . . ? N2 C9 S1 109.1(3) . . ? N2 C9 H9 107.4 . . ? N2 C9 C10 115.8(3) . . ? C10 C9 S1 109.5(3) . . ? C10 C9 H9 107.4 . . ? O2 C4 O1 126.2(4) . . ? O2 C4 N1 125.3(4) . . ? O1 C4 N1 108.5(3) . . ? C12 C11 C10 121.6(4) . . ? C17 C11 C10 120.6(3) . . ? C17 C11 C12 117.8(3) . . ? C18 C10 C9 104.5(3) . . ? C18 C10 C11 115.4(3) . . ? C18 C10 H10 108.5 . . ? C9 C10 H10 108.5 . . ? C11 C10 C9 111.3(3) . . ? C11 C10 H10 108.5 . . ? N3 C24 C19 109.4(3) . . ? N3 C24 C23 129.4(4) . . ? C23 C24 C19 121.2(4) . . ? C19 C20 H20 120.8 . . ? C19 C20 C21 118.5(4) . . ? C21 C20 H20 120.8 . . ? C11 C12 H12 119.6 . . ? C13 C12 C11 120.8(4) . . ? C13 C12 H12 119.6 . . ? C16 C14 C13 117.3(3) . . ? C16 C14 C15 120.9(4) . . ? C13 C14 C15 121.8(4) . . ? C11 C17 H17 119.5 . . ? C11 C17 C16 121.0(4) . . ? C16 C17 H17 119.5 . . ? C14 C16 C17 121.5(4) . . ? C14 C16 H16 119.3 . . ? C17 C16 H16 119.3 . . ? C12 C13 C14 121.7(4) . . ? C12 C13 H13 119.2 . . ? C14 C13 H13 119.2 . . ? O3 C5 O4 126.0(4) . . ? O3 C5 N2 123.9(4) . . ? O4 C5 N2 110.0(4) . . ? O4 C6 H6 109.8 . . ? O4 C6 C8 105.2(3) . . ? O4 C6 C7 108.9(3) . . ? C8 C6 H6 109.8 . . ? C7 C6 H6 109.8 . . ? C7 C6 C8 113.3(4) . . ? C24 C23 H23 121.2 . . ? C22 C23 C24 117.5(4) . . ? C22 C23 H23 121.2 . . ? C23 C22 H22 118.9 . . ? C23 C22 C21 122.2(4) . . ? C21 C22 H22 118.9 . . ? C20 C21 H21 119.5 . . ? C22 C21 C20 120.9(4) . . ? C22 C21 H21 119.5 . . ? N3 C25 H25A 109.5 . . ? N3 C25 H25B 109.5 . . ? N3 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O1 C2 H2 109.6 . . ? O1 C2 C1 106.9(4) . . ? O1 C2 C3 107.1(4) . . ? C1 C2 H2 109.6 . . ? C1 C2 C3 113.9(4) . . ? C3 C2 H2 109.6 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 C26 C18 C19 -177.8(2) . . . . ? S1 C26 C18 C10 -2.1(4) . . . . ? S1 C9 C10 C18 -23.5(3) . . . . ? S1 C9 C10 C11 -148.7(3) . . . . ? N3 C26 C18 C19 -0.9(4) . . . . ? N3 C26 C18 C10 174.8(3) . . . . ? N3 C24 C23 C22 178.4(3) . . . . ? N1 N2 C9 S1 -55.3(3) . . . . ? N1 N2 C9 C10 68.7(4) . . . . ? N1 N2 C5 O3 11.3(5) . . . . ? N1 N2 C5 O4 -170.5(2) . . . . ? N2 N1 C4 O2 7.3(5) . . . . ? N2 N1 C4 O1 -173.9(3) . . . . ? N2 C9 C10 C18 -147.3(3) . . . . ? N2 C9 C10 C11 87.5(4) . . . . ? C19 C18 C10 C9 -169.2(4) . . . . ? C19 C18 C10 C11 -46.6(6) . . . . ? C19 C24 C23 C22 -0.9(5) . . . . ? C19 C20 C21 C22 0.8(5) . . . . ? C26 S1 C9 N2 147.5(3) . . . . ? C26 S1 C9 C10 19.9(2) . . . . ? C26 N3 C24 C19 -0.6(4) . . . . ? C26 N3 C24 C23 -179.9(4) . . . . ? C26 C18 C10 C9 16.9(4) . . . . ? C26 C18 C10 C11 139.4(3) . . . . ? C18 C19 C24 N3 0.0(4) . . . . ? C18 C19 C24 C23 179.4(3) . . . . ? C18 C19 C20 C21 -178.8(3) . . . . ? C9 S1 C26 N3 173.0(3) . . . . ? C9 S1 C26 C18 -10.9(3) . . . . ? C9 N2 C5 O3 179.1(3) . . . . ? C9 N2 C5 O4 -2.6(4) . . . . ? C4 O1 C2 C1 -115.5(4) . . . . ? C4 O1 C2 C3 122.1(4) . . . . ? C4 N1 N2 C9 -99.4(4) . . . . ? C4 N1 N2 C5 69.5(4) . . . . ? C11 C12 C13 C14 0.5(5) . . . . ? C11 C17 C16 C14 -0.5(5) . . . . ? C10 C11 C12 C13 177.9(3) . . . . ? C10 C11 C17 C16 -178.0(3) . . . . ? C24 N3 C26 S1 177.3(3) . . . . ? C24 N3 C26 C18 1.0(4) . . . . ? C24 C19 C18 C26 0.5(4) . . . . ? C24 C19 C18 C10 -173.7(4) . . . . ? C24 C19 C20 C21 -0.7(5) . . . . ? C24 C23 C22 C21 0.9(5) . . . . ? C20 C19 C18 C26 178.8(4) . . . . ? C20 C19 C18 C10 4.5(7) . . . . ? C20 C19 C24 N3 -178.6(3) . . . . ? C20 C19 C24 C23 0.8(5) . . . . ? C12 C11 C10 C18 144.4(3) . . . . ? C12 C11 C10 C9 -96.7(4) . . . . ? C12 C11 C17 C16 -0.1(5) . . . . ? C17 C11 C10 C18 -37.8(5) . . . . ? C17 C11 C10 C9 81.1(4) . . . . ? C17 C11 C12 C13 0.1(5) . . . . ? C16 C14 C13 C12 -1.1(5) . . . . ? C13 C14 C16 C17 1.1(5) . . . . ? C5 O4 C6 C8 -147.6(3) . . . . ? C5 O4 C6 C7 90.6(4) . . . . ? C5 N2 C9 S1 137.0(3) . . . . ? C5 N2 C9 C10 -99.1(4) . . . . ? C6 O4 C5 O3 -3.3(5) . . . . ? C6 O4 C5 N2 178.5(3) . . . . ? C23 C22 C21 C20 -0.9(6) . . . . ? C25 N3 C26 S1 -8.0(5) . . . . ? C25 N3 C26 C18 175.7(3) . . . . ? C25 N3 C24 C19 -175.3(3) . . . . ? C25 N3 C24 C23 5.4(6) . . . . ? C15 C14 C16 C17 -178.5(3) . . . . ? C15 C14 C13 C12 178.5(3) . . . . ? C2 O1 C4 O2 -4.5(6) . . . . ? C2 O1 C4 N1 176.7(3) . . . . ? _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL shelxl_a.res in P-1 REM Old TITL shelxl in P-1 #2 REM SHELXT solution in P-1 REM R1 0.253, Rweak 0.027, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C26 N4 O3 Cl CELL 0.7107 11.08 11.755 11.961 63.18 66.29 71.29 ZERR 2 0.02 0.018 0.014 0.17 0.17 0.18 LATT 1 SFAC C H N O S UNIT 52 64 6 8 2 L.S. 50 PLAN -10 SIZE 0.04 0.16 0.16 TEMP -123 BOND $H LIST 6 MORE -1 CONF fmap 2 acta OMIT -3 50 OMIT -2 1 0 OMIT -1 1 1 REM REM REM WGHT 0.041900 FVAR 0.63279 S1 5 0.889767 0.315170 0.898011 11.00000 0.03979 0.03641 = 0.03084 -0.00837 -0.01342 -0.01528 O3 4 0.478120 0.591926 0.811678 11.00000 0.02469 0.03425 = 0.03467 -0.01407 -0.00536 -0.00675 O4 4 0.671091 0.604006 0.642458 11.00000 0.03288 0.02851 = 0.02845 0.00011 -0.00327 -0.01028 O2 4 0.486245 0.293122 0.858521 11.00000 0.03711 0.04735 = 0.03014 -0.01403 -0.00507 -0.01908 O1 4 0.430036 0.236598 1.079490 11.00000 0.05321 0.07663 = 0.03234 -0.01580 0.00474 -0.05212 N3 3 1.091406 0.101999 0.862813 11.00000 0.03211 0.03255 = 0.02874 -0.00036 -0.01575 -0.01397 N1 3 0.586944 0.354777 0.950398 11.00000 0.03544 0.03276 = 0.01845 -0.00498 -0.00252 -0.01982 AFIX 43 H1 2 0.596798 0.344138 1.024126 11.00000 -1.20000 AFIX 0 N2 3 0.662098 0.433149 0.830101 11.00000 0.02628 0.02375 = 0.02659 -0.00332 -0.00351 -0.01163 C19 1 1.028553 0.071503 0.718199 11.00000 0.02102 0.02707 = 0.02697 -0.00011 -0.00541 -0.01482 C26 1 0.982568 0.193702 0.835570 11.00000 0.02757 0.03045 = 0.02057 0.00019 -0.00736 -0.01322 C18 1 0.940142 0.179972 0.751981 11.00000 0.02624 0.02605 = 0.02086 -0.00138 -0.00760 -0.01125 C9 1 0.798137 0.377668 0.775014 11.00000 0.02936 0.02415 = 0.02843 -0.00589 -0.00432 -0.01418 AFIX 13 H9 2 0.841956 0.449202 0.697359 11.00000 -1.20000 AFIX 0 C4 1 0.498585 0.294934 0.953601 11.00000 0.02397 0.02917 = 0.03250 -0.01254 -0.00263 -0.00588 C11 1 0.813260 0.325060 0.585253 11.00000 0.02470 0.02025 = 0.03399 -0.00897 -0.01191 -0.00519 C10 1 0.814359 0.269096 0.727025 11.00000 0.02582 0.02067 = 0.02786 -0.00476 -0.00725 -0.00913 AFIX 13 H10 2 0.737682 0.221039 0.783896 11.00000 -1.20000 AFIX 0 C24 1 1.121753 0.026037 0.790448 11.00000 0.02579 0.03047 = 0.03243 -0.00090 -0.00336 -0.01417 C20 1 1.037527 0.008131 0.640546 11.00000 0.03091 0.02512 = 0.03830 -0.00803 -0.00848 -0.01193 AFIX 43 H20 2 0.975835 0.036424 0.592692 11.00000 -1.20000 AFIX 0 C12 1 0.697057 0.346708 0.554475 11.00000 0.02624 0.03060 = 0.03759 -0.01194 -0.00894 -0.01221 AFIX 43 H12 2 0.617056 0.323566 0.623217 11.00000 -1.20000 AFIX 0 C14 1 0.811847 0.436035 0.320972 11.00000 0.03910 0.02497 = 0.03328 -0.00736 -0.01332 -0.01255 C17 1 0.928048 0.360481 0.481790 11.00000 0.02768 0.03444 = 0.03131 -0.00529 -0.01217 -0.01275 AFIX 43 H17 2 1.008562 0.346923 0.500008 11.00000 -1.20000 AFIX 0 C16 1 0.926833 0.415365 0.352247 11.00000 0.03310 0.03233 = 0.02602 -0.00520 -0.00582 -0.01447 AFIX 43 H16 2 1.006541 0.439319 0.283438 11.00000 -1.20000 AFIX 0 C13 1 0.696886 0.401500 0.424987 11.00000 0.03189 0.03302 = 0.03658 -0.01180 -0.01872 -0.00648 AFIX 43 H13 2 0.616238 0.415906 0.406634 11.00000 -1.20000 AFIX 0 C5 1 0.592441 0.548339 0.763720 11.00000 0.02907 0.02877 = 0.03004 -0.01083 -0.00542 -0.01511 C6 1 0.610631 0.727461 0.556315 11.00000 0.03315 0.02584 = 0.03495 0.00005 -0.01367 -0.00884 AFIX 13 H6 2 0.512662 0.729363 0.580563 11.00000 -1.20000 AFIX 0 C23 1 1.222767 -0.079981 0.783270 11.00000 0.02889 0.03503 = 0.03628 0.00351 -0.01227 -0.01158 AFIX 43 H23 2 1.285448 -0.109500 0.830293 11.00000 -1.20000 AFIX 0 C22 1 1.228494 -0.140570 0.705394 11.00000 0.02957 0.02751 = 0.04798 -0.00189 -0.00969 -0.00371 AFIX 43 H22 2 1.295843 -0.213916 0.700160 11.00000 -1.20000 AFIX 0 C21 1 1.139256 -0.098034 0.634479 11.00000 0.03341 0.02972 = 0.04529 -0.00937 -0.01165 -0.00677 AFIX 43 H21 2 1.147485 -0.141800 0.580982 11.00000 -1.20000 AFIX 0 C25 1 1.167429 0.093017 0.941067 11.00000 0.04488 0.05014 = 0.04023 -0.00025 -0.02326 -0.02276 AFIX 137 H25A 2 1.248496 0.130610 0.883019 11.00000 -1.50000 H25B 2 1.192361 0.001964 0.993705 11.00000 -1.50000 H25C 2 1.113032 0.140380 0.999594 11.00000 -1.50000 AFIX 0 C15 1 0.812910 0.492872 0.179485 11.00000 0.05266 0.04260 = 0.03422 -0.00143 -0.02060 -0.01868 AFIX 137 H15A 2 0.873790 0.556030 0.127148 11.00000 -1.50000 H15B 2 0.722412 0.535819 0.174430 11.00000 -1.50000 H15C 2 0.843217 0.423663 0.145034 11.00000 -1.50000 AFIX 0 C8 1 0.679644 0.727393 0.418800 11.00000 0.06342 0.03500 = 0.03558 -0.00310 -0.01045 -0.01727 AFIX 137 H8A 2 0.775636 0.725172 0.395635 11.00000 -1.50000 H8B 2 0.642140 0.805867 0.356610 11.00000 -1.50000 H8C 2 0.665952 0.651096 0.414893 11.00000 -1.50000 AFIX 0 C7 1 0.631862 0.837158 0.573500 11.00000 0.06649 0.03181 = 0.04719 -0.00867 -0.02033 -0.01153 AFIX 137 H7A 2 0.586254 0.831056 0.664730 11.00000 -1.50000 H7B 2 0.595412 0.919345 0.514282 11.00000 -1.50000 H7C 2 0.727845 0.833014 0.552757 11.00000 -1.50000 AFIX 0 C2 1 0.323517 0.172027 1.103011 11.00000 0.05397 0.08636 = 0.04642 -0.02904 0.00665 -0.05497 AFIX 13 H2 2 0.322376 0.178069 1.017315 11.00000 -1.20000 AFIX 0 C1 1 0.193927 0.242588 1.166062 11.00000 0.05308 0.07649 = 0.04986 -0.00962 -0.00872 -0.03607 AFIX 137 H1A 2 0.195289 0.236547 1.250000 11.00000 -1.50000 H1B 2 0.119790 0.203630 1.181647 11.00000 -1.50000 H1C 2 0.181998 0.333709 1.107752 11.00000 -1.50000 AFIX 0 C3 1 0.355334 0.032870 1.187494 11.00000 0.07573 0.06296 = 0.11168 -0.04900 0.00284 -0.04063 AFIX 137 H3A 2 0.444925 -0.004733 1.144224 11.00000 -1.50000 H3B 2 0.289397 -0.014625 1.200624 11.00000 -1.50000 H3C 2 0.352484 0.026973 1.272878 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxl_a.res in P-1 REM R1 = 0.0621 for 2164 Fo > 4sig(Fo) and 0.1060 for all 4396 data REM 313 parameters refined using 0 restraints END WGHT 0.0360 0.0000 REM Highest difference peak 0.348, deepest hole -0.313, 1-sigma level 0.070 Q1 1 0.7987 0.2571 1.0170 11.00000 0.05 0.35 Q2 1 0.6798 0.4951 0.8459 11.00000 0.05 0.33 Q3 1 0.7068 0.2994 1.0835 11.00000 0.05 0.32 Q4 1 0.8611 0.3554 0.8123 11.00000 0.05 0.29 Q5 1 0.8618 0.3365 0.5328 11.00000 0.05 0.25 Q6 1 0.7316 0.4513 0.1639 11.00000 0.05 0.25 Q7 1 1.0096 0.2547 1.0106 11.00000 0.05 0.25 Q8 1 0.9615 0.2808 0.9773 11.00000 0.05 0.24 Q9 1 1.0744 0.3300 0.7210 11.00000 0.05 0.24 Q10 1 0.8969 0.2224 0.7237 11.00000 0.05 0.24 ; _shelx_res_checksum 85320 _shelx_hkl_file ; 1 -1 0 393.79 19.42 1 -1 0 236.00 12.96 -1 0 1 5.78 3.33 1 0 -1 4.86 8.28 -1 0 1 8.11 2.38 0 -1 1 2.97 3.42 0 -1 1 0.59 2.32 1 1 2 195.87 9.02 1 1 2 218.57 13.64 1 1 2 219.55 15.94 -1 -2 -1 880.77 38.91 1 -1 -1 236.69 13.83 2 1 1 22.87 5.18 2 1 1 29.52 6.84 -1 1 -1 104.39 9.34 1 -1 1 88.12 15.29 0 1 2 446.80 24.04 0 1 2 548.00 24.37 1 0 2 2393.31 94.49 1 0 2 2427.70 97.89 0 -2 0 382.09 19.95 0 -2 0 411.15 21.61 0 2 0 406.12 20.45 -2 0 -1 3950.42 44.43 2 0 1 3995.74 43.28 0 0 2 721.95 32.26 0 0 2 772.10 35.24 0 0 2 835.36 35.48 -1 -1 1 2003.51 80.22 1 1 -1 1496.03 62.63 -1 -1 1 1985.02 80.22 1 2 2 391.73 20.37 1 2 2 400.18 17.73 -2 0 0 14.82 4.04 2 0 0 8.30 8.91 2 0 0 21.80 12.92 -1 -2 0 687.90 32.09 -1 -2 0 601.66 28.76 2 1 0 3211.17 125.45 2 1 0 3893.80 44.77 -2 -1 0 3541.63 138.10 -2 -1 -2 1045.45 48.18 2 1 2 1203.50 49.73 2 1 2 1099.78 49.86 2 1 2 1082.09 46.49 -2 -2 -1 3168.12 126.38 2 2 1 3696.04 45.17 -2 -2 -1 3437.54 131.82 0 2 2 3652.67 30.40 0 2 2 3867.86 37.61 0 2 2 3938.46 35.15 2 2 2 200.67 13.31 2 2 2 222.78 16.39 -2 -2 -2 210.69 14.18 -2 -2 -2 227.66 15.65 2 2 2 218.75 12.99 2 2 2 155.75 14.15 -2 -2 -2 232.56 10.40 -1 2 0 3583.80 138.56 1 -2 0 3798.59 30.88 -1 2 0 3787.82 47.00 2 0 2 5.37 4.89 -2 0 -2 4.03 3.64 2 0 2 8.27 17.54 2 0 2 6.88 5.30 -2 0 -2 6.93 4.28 -2 0 -2 2.79 3.87 -1 2 1 127.92 11.05 1 -2 -1 65.71 12.75 -1 2 1 70.37 13.34 -1 2 1 110.20 9.84 -2 1 0 1073.93 46.10 -1 1 2 40.00 8.02 -1 1 2 28.30 5.70 1 -1 -2 30.03 18.49 -1 1 2 47.47 10.65 1 -1 -2 70.73 12.78 1 -1 -2 53.94 11.00 -1 1 2 68.71 11.70 -1 1 2 75.40 13.56 1 -1 -2 67.78 11.45 -1 0 2 15.20 11.63 -1 0 2 15.65 14.65 1 0 -2 13.36 6.10 1 0 -2 11.62 11.35 1 0 -2 19.21 7.70 -1 0 2 23.37 6.15 1 0 -2 14.93 15.68 -1 0 2 12.39 12.30 -2 1 -1 25.70 6.34 2 -1 1 32.90 8.90 -2 1 -1 33.06 27.93 2 -1 1 42.05 24.02 -2 1 -1 1.24 3.25 0 -2 1 42.16 13.85 0 2 -1 30.14 8.32 0 2 -1 25.19 5.64 0 2 -1 51.29 12.22 0 -2 1 40.51 9.89 0 -2 1 42.59 17.64 2 0 -1 81.60 15.25 2 0 -1 62.09 11.16 -2 0 1 136.48 11.59 2 0 -1 71.56 13.29 -2 0 1 70.81 13.40 -2 0 1 118.62 7.22 0 -1 2 1394.84 59.19 0 1 -2 1788.88 75.35 0 1 -2 1892.39 78.44 0 -1 2 1911.38 78.99 0 -1 2 1710.68 72.22 -1 1 -2 55.32 11.61 1 -1 2 68.62 14.67 1 -1 2 70.03 13.34 -1 1 -2 57.17 16.41 -1 1 -2 62.83 12.58 1 -1 2 70.10 13.42 -1 -1 -3 95.59 16.23 -1 -1 -3 90.73 15.36 -1 -1 -3 40.51 8.14 1 1 3 89.00 8.24 1 1 3 47.40 8.32 1 1 3 86.26 15.62 1 1 3 47.39 10.02 -1 -1 -3 81.98 14.08 -2 -2 0 381.30 24.43 2 2 0 490.21 26.22 -2 -2 0 371.53 24.56 -2 -2 0 437.44 21.45 2 2 0 333.55 22.21 2 2 0 443.33 25.95 -2 -2 0 424.65 22.50 -1 -3 -1 1246.09 55.44 1 3 1 1254.85 51.92 1 3 1 1261.27 55.22 1 3 1 1301.11 58.46 1 2 3 4039.54 46.54 1 2 3 4218.61 48.77 -1 -2 -3 4320.26 50.48 -1 -2 -3 3826.26 44.44 1 2 3 3566.69 142.45 -1 -3 -2 267.00 15.06 1 3 2 256.02 23.08 1 3 2 247.58 18.77 -1 -3 -2 217.82 12.43 -2 1 1 5.14 4.00 -2 1 1 7.61 4.23 -2 1 1 5.24 2.16 2 -1 -1 5.85 5.44 2 -1 -1 7.33 3.39 1 2 -1 3912.83 51.49 -1 -2 1 3650.64 47.56 -1 -2 1 3874.19 51.25 -1 -2 1 3499.79 139.83 1 2 -1 3672.27 49.54 -2 -1 1 4022.97 37.26 2 1 -1 3912.39 37.55 2 1 -1 3906.27 49.18 -1 2 -1 565.34 29.70 -1 2 -1 526.08 28.65 -1 2 -1 568.05 29.39 1 -2 1 488.83 26.60 1 -2 1 489.32 24.27 1 -2 1 589.73 31.03 -2 -1 -3 362.45 18.23 2 1 3 350.96 18.04 -2 -1 -3 407.77 24.08 2 1 3 365.58 21.93 -2 -1 -3 364.14 22.25 2 1 3 350.46 20.97 0 3 1 1143.37 54.25 0 3 1 1242.62 56.24 -2 -2 -3 788.03 34.36 2 2 3 686.97 34.87 2 2 3 641.64 27.80 2 2 3 641.83 28.70 2 2 3 692.53 34.74 -2 -2 -3 652.32 28.20 -2 -2 -3 752.67 39.00 2 2 3 648.80 33.56 3 1 1 664.92 33.26 -3 -1 -1 694.29 40.82 -3 -1 -1 524.48 25.44 -3 -1 -1 613.10 30.76 3 1 1 661.08 31.52 0 -1 -3 258.93 18.19 0 1 3 143.71 11.69 0 1 3 198.97 23.00 0 1 3 234.06 14.18 0 -1 -3 238.79 16.61 0 -1 -3 118.48 7.56 -1 2 2 1155.51 49.95 1 -2 -2 1145.65 49.51 -1 2 2 1171.22 46.81 1 -2 -2 1091.09 44.92 2 3 2 4453.65 48.00 2 3 2 4219.82 54.88 -2 -3 -2 3984.95 55.07 3 1 2 32.27 8.50 -3 -1 -2 31.63 7.70 -3 -1 -2 40.19 9.84 -3 -1 -2 52.79 13.31 3 1 2 47.06 12.02 -3 -1 -2 27.70 6.13 -3 -1 -2 43.50 22.97 3 1 2 47.05 12.83 -1 0 -3 3.35 3.70 -1 0 -3 27.08 15.84 1 0 3 36.01 11.21 1 0 3 30.00 10.73 1 0 3 29.48 8.22 1 0 3 25.73 5.72 -1 0 -3 20.34 5.81 0 3 2 3361.66 133.10 0 3 2 3778.28 46.69 0 -3 -2 3524.13 138.97 1 1 -2 2202.94 93.21 1 1 -2 2333.12 99.56 -1 -1 2 1697.71 73.05 1 1 -2 2466.92 101.05 -1 -1 2 2084.12 86.23 2 3 1 433.11 25.45 -2 -3 -1 451.57 20.44 2 3 1 463.54 32.37 2 3 1 471.23 25.67 -2 -3 -1 402.91 23.20 3 0 1 2895.70 116.58 -3 0 -1 1979.85 79.66 -3 0 -1 2993.33 119.61 -3 0 -1 2750.65 112.40 3 0 1 2748.09 114.49 0 2 3 284.96 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13.15 3 0 0 115.23 12.46 -3 0 0 117.11 8.57 3 0 0 65.55 16.05 -3 0 0 74.90 14.57 -2 2 0 13.90 11.19 2 -2 0 10.34 5.90 -2 2 0 13.51 4.36 -2 2 0 13.25 10.99 2 -2 0 12.80 11.81 2 0 3 66.32 15.82 -2 0 -3 67.11 15.61 -2 0 -3 68.03 16.24 2 0 3 52.52 9.01 2 0 3 81.21 16.67 2 0 3 66.93 14.59 2 0 3 65.64 14.96 -2 0 -3 45.68 8.56 -2 -3 -3 2.39 4.05 2 3 3 2.51 3.79 2 3 3 1.19 2.37 -2 -3 -3 0.42 4.60 2 3 3 0.78 1.51 -2 -3 -3 -0.40 2.22 2 3 3 -0.60 2.71 2 3 3 1.21 5.52 3 0 2 24.73 15.73 -3 0 -2 20.34 14.43 3 0 2 20.47 5.89 -3 0 -2 16.43 3.48 -3 0 -2 21.85 11.62 -3 0 -2 23.80 13.40 -2 2 1 546.21 29.40 -2 2 1 974.84 47.65 -2 2 1 931.51 38.79 3 2 3 719.78 35.13 3 2 3 702.86 36.15 3 2 3 804.47 35.17 3 2 3 811.80 34.10 3 2 3 757.42 38.01 -3 -2 -3 767.76 43.49 -3 -2 -3 838.82 38.89 -1 3 1 786.21 31.60 -1 3 1 807.30 39.20 -1 3 1 860.65 38.90 1 -3 -1 902.77 41.72 -2 -2 1 9999.00 76.40 3 1 3 440.87 26.31 -3 -1 -3 463.93 30.56 3 1 3 353.28 14.76 -3 -1 -3 409.95 24.41 -3 -1 -3 460.83 30.83 3 1 3 407.85 23.32 -3 -1 -3 491.96 25.36 3 1 3 500.35 28.45 2 -2 1 29.48 19.65 2 -2 1 40.16 9.23 -2 2 -1 41.98 9.67 -2 2 -1 32.03 24.63 2 -2 1 47.97 10.08 -2 2 -1 51.81 12.10 -2 2 -1 43.56 11.31 -2 0 2 130.93 7.26 2 0 -2 209.19 16.86 -2 0 2 254.12 17.18 2 0 -2 139.73 14.50 -2 0 2 110.66 25.77 2 0 -2 211.52 12.51 1 -3 0 600.52 26.81 -1 3 0 645.21 33.04 -1 3 0 638.70 34.22 1 -3 0 374.73 21.62 -1 3 0 355.34 22.23 0 -2 2 465.01 26.59 0 2 -2 460.96 29.08 0 -2 2 449.63 25.82 0 2 -2 449.61 27.23 2 3 0 12.83 9.84 2 3 0 8.66 8.43 2 3 0 8.15 10.69 2 3 0 23.59 23.39 -2 -3 0 9.72 12.55 2 -1 -2 1.06 0.82 -2 1 2 1.68 5.20 2 -1 -2 1.60 3.77 -2 1 2 2.69 4.53 2 -1 -2 2.45 5.71 2 -1 -2 -0.29 4.90 3 3 2 107.11 11.39 3 3 2 135.87 12.76 -3 -3 -2 141.20 13.21 -3 -3 -2 102.78 10.77 -3 -3 -2 112.57 5.88 -1 1 3 4.18 4.67 -1 1 3 -0.04 2.27 1 -1 -3 4.67 4.91 -1 1 3 1.35 5.66 1 -1 -3 0.81 4.62 -1 1 3 2.29 3.12 -1 1 3 4.40 6.09 1 -1 -3 2.84 2.03 1 -1 -3 -0.04 2.11 0 -3 -3 2.40 3.47 0 3 3 0.79 3.81 0 3 3 1.94 2.46 0 3 3 0.94 1.59 0 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1.94 7.06 -15 -5 -7 0.58 10.24 12 6 14 47.46 18.34 -12 -6 -14 4.38 11.19 12 6 14 4.86 16.51 -12 4 -6 15.82 18.48 -1 2 14 3.81 14.67 -2 12 11 3.00 6.53 -2 12 11 8.59 14.05 2 -12 -11 18.49 20.52 -9 9 1 9.35 10.45 -9 9 0 14.78 30.78 1 12 -4 13.46 11.25 1 12 -4 13.82 13.12 0 15 4 7.69 7.96 0 15 4 2.09 15.67 0 15 4 5.18 8.73 11 14 9 31.37 41.03 7 -4 -10 4.33 11.15 -7 4 10 6.83 7.48 6 -3 -11 6.44 13.77 -6 3 11 -0.99 15.16 11 14 8 7.54 10.97 11 14 8 4.60 5.56 12 13 10 8.50 14.72 -1 14 9 2.52 7.52 -1 14 9 -0.59 12.19 0 15 7 11.82 12.98 3 15 2 5.13 15.80 3 15 2 -6.53 13.19 3 15 2 -0.26 5.24 9 15 10 4.66 13.50 -5 -9 -16 8.86 9.01 5 9 16 5.48 10.82 5 9 16 2.72 8.25 -12 5 -2 7.84 13.00 5 -4 12 28.26 38.17 5 -4 12 35.91 52.23 -5 4 -12 44.89 53.46 -7 1 10 11.02 22.24 7 -1 -10 10.44 9.72 13 10 3 11.65 18.11 13 10 3 44.72 22.17 15 6 7 22.84 25.99 -15 -6 -7 24.63 26.89 -8 10 0 14.00 19.70 4 13 -2 6.51 8.15 4 13 -2 3.54 5.84 -4 0 12 6.91 11.79 12 9 14 10.88 11.16 13 12 8 2.30 15.04 13 12 8 7.30 12.50 12 12 4 18.38 32.22 12 12 4 20.17 18.70 4 8 16 3.99 8.15 1 15 9 40.94 58.55 -13 -6 -13 34.64 26.89 13 6 13 25.40 33.09 0 12 -4 2.93 6.87 0 12 -4 7.32 8.51 0 10 14 3.24 8.94 0 -10 -14 8.35 12.03 0 10 14 2.65 7.86 4 -1 14 4.92 7.42 -4 1 -14 5.76 12.46 4 -1 14 8.55 16.09 -13 2 -7 15.66 15.64 12 9 0 26.85 15.83 12 9 0 3.22 6.16 -15 -4 -6 4.54 28.50 13 12 9 18.21 29.18 13 12 9 25.91 28.78 3 -7 -13 -1.72 11.90 -3 7 13 4.79 15.91 -2 -14 -12 7.45 11.16 2 14 12 5.23 10.15 2 14 12 -0.83 9.89 -14 -1 -1 8.17 14.37 -9 1 8 9.89 19.56 -9 1 8 9.31 10.85 9 -1 -8 6.55 14.87 7 8 -6 40.73 42.12 7 8 -6 38.05 27.30 4 13 14 3.96 6.42 4 13 14 28.76 23.80 4 13 14 32.44 42.50 -7 11 2 24.35 14.47 -7 11 2 56.89 39.15 11 13 4 4.35 9.34 11 13 4 4.91 14.32 -1 12 12 5.98 8.35 1 -12 -12 1.89 6.40 -1 12 12 2.61 8.81 -6 4 11 11.31 10.71 3 -11 -11 2.81 22.62 -3 11 11 19.97 23.60 -3 12 -3 28.44 15.69 -3 12 -3 13.41 31.24 9 -2 -8 2.16 20.78 -9 2 8 8.96 15.57 -9 2 8 2.92 7.70 -1 13 -2 22.87 16.20 -1 13 -2 4.25 12.00 -15 -6 -6 10.85 19.72 4 14 13 5.20 14.17 4 14 13 13.86 15.26 4 14 13 6.49 9.82 2 10 15 -0.10 10.44 2 10 15 -0.07 8.40 -2 -10 -15 3.29 10.23 -7 -5 8 7.65 23.45 7 5 -8 18.63 10.13 -12 5 -1 4.05 7.81 4 15 2 3.79 9.97 4 15 2 10.99 25.66 8 7 -6 12.49 9.42 -7 2 -13 10.05 15.01 7 -2 13 6.70 9.54 7 -2 13 5.23 12.62 -6 2 11 16.63 20.72 6 -2 -11 28.12 29.18 -5 -7 8 21.10 23.10 5 7 -8 19.82 13.51 5 7 -8 21.41 29.51 12 10 1 15.26 41.94 12 10 1 13.75 17.42 8 -5 10 2.07 6.38 -8 5 -10 2.75 6.13 -8 5 -10 6.97 14.69 6 -6 10 2.74 18.87 -6 6 -10 11.68 14.66 -6 6 -10 6.42 20.59 14 0 7 37.27 43.94 -14 0 -7 48.68 39.79 -7 -5 -16 6.85 10.46 7 5 16 3.18 11.33 7 5 16 9.98 9.93 7 5 16 10.58 15.14 -2 11 12 3.32 9.65 2 -11 -12 3.64 5.96 -2 11 12 8.90 13.22 11 7 -3 8.97 11.81 2 6 -10 2.40 11.69 -2 -6 10 4.68 6.73 2 6 -10 12.15 9.49 2 12 14 5.12 7.44 2 12 14 2.16 14.53 -2 -12 -14 2.76 17.90 2 2 15 15.62 25.38 -2 -2 -15 13.19 17.28 2 15 2 6.77 17.05 2 15 2 5.67 10.27 2 15 2 0.66 5.52 13 7 0 1.69 7.67 8 6 16 9.48 17.95 -8 -6 -16 -2.69 10.79 8 6 16 11.53 22.38 8 14 2 12.38 15.07 8 14 2 1.86 8.95 8 -4 11 6.66 21.36 -8 4 -11 8.21 9.27 -8 4 -11 3.80 9.33 -15 -4 -7 5.69 15.55 15 4 7 17.11 13.79 -13 -3 -12 8.61 11.74 13 3 12 3.71 15.61 -7 8 -7 7.92 8.51 -7 8 -7 21.02 20.31 2 12 -4 14.19 17.95 2 12 -4 26.42 17.18 -8 8 -6 10.85 16.52 -8 8 -6 15.17 13.73 -7 11 1 -0.67 6.26 -7 11 1 1.16 10.13 -11 6 2 2.19 4.76 -11 6 2 5.61 15.05 14 9 11 37.60 27.36 5 -1 14 50.25 43.57 5 -1 14 5.25 10.53 9 -7 -6 3.77 8.20 -9 7 6 1.44 7.70 -9 7 6 -4.14 12.01 -8 -9 -16 2.32 9.17 8 9 16 1.83 8.47 8 9 16 6.70 11.27 15 6 8 7.53 12.32 -15 -6 -8 7.81 15.09 -3 1 -14 6.46 15.10 3 -1 14 12.88 11.12 1 5 -11 4.70 6.80 1 5 -11 8.12 7.06 -1 -5 11 4.49 15.04 1 3 15 0.41 9.65 1 3 15 1.22 8.91 -9 6 -8 19.88 22.83 -9 6 -8 -1.81 9.98 9 -6 8 9.37 5.97 7 12 -2 7.97 11.28 3 15 11 7.72 16.62 3 15 11 12.76 12.41 5 14 0 3.55 9.99 -8 9 -4 7.13 19.57 -8 9 -4 2.96 8.67 -15 -5 -5 0.25 13.08 3 11 15 2.71 5.44 -3 -11 -15 0.91 13.35 3 11 15 0.51 8.92 -4 13 6 17.29 21.84 -4 13 6 6.51 12.52 5 12 15 17.33 14.75 5 12 15 2.38 6.89 5 16 7 2.77 6.22 5 16 7 11.01 8.72 5 16 7 -3.07 12.51 -15 -4 -5 8.41 11.57 -14 -5 -1 -0.12 15.63 -9 -3 -15 12.52 19.06 9 3 15 5.44 11.23 9 3 15 -6.60 12.95 -4 13 1 19.02 17.55 -3 12 10 -1.99 12.76 3 -12 -10 6.10 12.80 -3 12 10 2.95 8.60 11 14 10 3.27 13.75 -4 -5 -16 11.41 17.37 4 5 16 11.44 20.68 -9 9 2 4.48 12.92 -9 9 2 25.05 17.30 -15 -5 -8 2.88 16.40 15 5 8 1.42 8.37 8 0 -9 4.03 17.48 -8 0 9 8.92 11.90 -9 9 -1 11.41 22.74 14 10 6 3.27 12.77 14 10 6 16.26 20.88 0 -2 13 5.00 11.39 0 2 -13 1.99 4.70 8 12 15 3.61 8.18 -12 -1 -12 5.71 7.45 -12 -1 -12 -3.05 10.07 12 1 12 8.41 28.50 -8 4 9 19.55 15.96 8 -4 -9 21.17 15.10 5 16 8 8.23 9.43 5 16 8 3.11 5.37 -14 -8 -3 12.60 31.42 -7 11 3 4.58 10.26 -7 11 3 3.43 13.07 10 0 13 4.74 18.88 11 14 7 47.04 60.69 11 14 7 56.42 72.05 -4 10 -6 6.46 7.75 -4 10 -6 11.27 14.06 14 10 10 11.40 19.98 -6 5 -11 5.56 11.13 6 -5 11 2.09 12.19 -6 5 -11 -1.01 12.78 6 -5 11 1.98 8.83 -7 -3 9 4.66 9.04 7 3 -9 2.87 5.87 -13 3 -1 7.07 9.77 9 14 3 0.07 9.42 9 14 3 32.25 46.51 9 14 3 0.52 6.68 -12 3 -8 4.21 16.89 -12 3 -8 7.77 11.30 6 15 12 3.78 18.00 13 9 13 -0.76 12.72 -11 -8 -15 0.35 13.73 11 8 15 4.84 9.20 11 8 15 -4.07 11.71 13 12 7 8.76 20.78 13 12 7 0.36 7.13 5 -8 -11 1.67 11.31 -5 8 11 3.77 6.96 4 16 7 3.60 4.98 4 16 7 2.33 12.81 9 15 6 4.16 13.71 9 15 6 6.32 15.04 10 14 12 6.45 15.26 -8 10 3 10.04 13.97 -8 10 3 5.76 8.43 -1 13 11 6.01 6.32 1 -13 -11 9.18 13.26 11 12 2 9.32 16.62 11 12 2 5.81 9.79 11 12 2 9.21 7.39 9 13 14 -0.32 10.59 -5 12 -1 3.65 8.35 -5 12 -1 -0.40 9.70 11 7 15 3.68 8.18 11 7 15 5.41 16.08 -11 -7 -15 16.89 18.73 9 0 -8 5.43 12.41 -9 0 8 2.27 27.60 9 0 -8 4.38 8.83 15 7 7 20.64 18.89 -15 -7 -7 13.68 11.24 -13 3 -5 1.99 9.07 -6 7 -9 2.32 9.10 6 -7 9 6.89 8.68 -14 -4 -11 0.95 6.18 14 4 11 4.81 12.68 -14 -4 -11 14.01 20.59 11 3 -5 8.45 15.88 11 3 -5 13.02 30.34 -10 8 0 1.34 9.08 13 12 10 0.56 8.40 -5 -1 -15 4.08 8.21 5 1 15 3.06 9.79 -8 8 7 6.75 12.24 -14 1 -4 6.04 19.26 -9 3 8 6.73 9.11 9 -3 -8 5.16 8.50 -10 6 5 4.41 10.84 -10 6 5 3.61 12.01 8 0 14 9.70 22.06 -8 0 -14 2.96 12.95 8 0 14 -2.74 12.29 -13 -2 2 7.26 9.48 -13 -2 2 4.54 9.24 6 16 8 2.63 9.60 6 16 8 20.02 17.23 -13 -1 2 2.67 4.05 -13 -1 2 4.03 9.31 -5 9 -7 0.24 4.64 7 15 12 3.50 6.27 -4 8 12 5.69 13.40 4 -11 -10 2.13 9.90 4 16 8 5.56 16.00 4 16 8 7.18 10.00 -4 -1 -15 49.76 37.44 4 1 15 33.65 50.47 -1 12 -4 6.86 11.15 -1 12 -4 5.70 6.32 -15 -7 -8 2.46 9.33 15 7 8 7.39 15.96 6 10 16 1.29 6.24 14 9 4 -4.84 13.14 5 15 12 2.47 6.91 7 10 16 1.37 6.43 7 10 16 0.08 5.89 -11 3 5 3.32 20.95 11 -3 -5 2.85 11.19 -11 3 5 2.82 9.46 6 16 7 3.72 15.00 6 16 7 -3.10 15.08 6 16 7 2.58 10.32 -8 6 -9 6.80 7.44 8 -6 9 2.54 8.80 -8 6 -9 4.09 6.79 7 14 1 5.48 8.75 -11 -1 -13 7.34 13.70 11 1 13 4.03 8.42 -3 -7 9 3.61 7.96 3 7 -9 2.63 12.43 3 7 -9 3.89 8.09 -10 8 -1 8.18 13.29 6 -5 -11 1.71 8.48 -6 5 11 -3.33 12.66 4 16 6 6.96 11.00 4 16 6 15.47 18.30 4 16 6 35.09 21.80 8 2 15 0.50 6.03 -8 -2 -15 9.29 15.24 -1 -9 -15 3.03 10.40 1 9 15 5.14 11.45 12 5 14 -0.18 11.98 12 5 14 7.24 10.69 0 -13 -12 6.58 15.67 0 13 12 7.52 8.66 0 13 12 7.03 7.64 5 16 6 3.50 7.22 5 16 6 18.24 23.94 5 16 6 5.51 5.72 -15 -6 -5 7.29 17.26 10 4 15 0.14 8.02 -4 -3 11 3.52 9.79 -3 11 -5 3.46 8.25 -3 11 -5 5.60 9.56 -8 10 -1 4.10 14.26 7 -5 -10 4.29 13.12 -12 5 0 4.21 8.04 12 13 6 18.04 14.77 12 13 6 8.59 11.26 6 10 -5 24.28 23.65 6 10 -5 37.27 35.29 -13 -5 -13 18.80 22.75 -15 -3 -5 1.84 10.69 1 -8 9 4.08 10.14 -1 8 -9 6.45 12.39 -1 8 -9 6.99 13.11 0 15 3 3.55 8.42 0 15 3 6.04 7.54 0 15 3 10.47 8.95 -14 1 -5 9.87 13.83 5 15 2 3.69 13.73 -12 4 2 4.37 7.54 -12 4 2 4.27 5.16 12 -4 -2 4.13 4.31 9 -1 13 20.74 17.03 2 -13 -10 3.38 9.03 15 7 6 4.65 3.27 -15 -7 -6 9.22 13.73 -2 5 14 5.08 8.45 2 -5 -14 1.45 11.76 -9 8 5 15.97 16.39 -9 8 5 25.69 21.45 9 14 13 7.97 9.88 3 7 16 8.75 19.30 2 -8 9 7.43 11.39 2 -8 9 1.41 7.81 -2 8 -9 10.11 15.06 13 11 12 -0.48 13.91 0 -6 -15 30.35 42.13 0 6 15 20.47 20.73 0 6 15 43.99 30.08 7 0 -10 5.48 10.16 12 11 2 20.53 19.14 12 11 2 0.34 8.82 12 11 2 25.66 21.67 -15 -4 -8 8.87 16.90 15 4 8 9.78 17.29 3 6 16 7.92 10.53 6 -1 -11 7.05 8.91 -5 -4 -16 32.51 46.74 5 4 16 20.64 10.06 5 4 16 15.25 26.82 5 4 16 12.90 9.05 8 13 0 37.38 23.81 -5 4 12 2.12 12.78 -3 -4 11 16.47 28.53 3 4 -11 3.60 5.55 0 5 15 10.47 10.92 0 5 15 5.37 13.63 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 40200 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received'