data_cu_daka1040_p-1 _audit_creation_date 2017-06-01 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _shelxl_version_number 2013-2 _publ_requested_journal Org.Lett. _publ_contact_author_name 'Nuno Maulide' _publ_contact_author_address ;Institute of Organic Chemistry University of Vienna Waehringer Strasse 38 Vienna 1090 Austria ; _publ_contact_author_email nuno.maulide@univie.ac.at loop_ _publ_author_name _publ_author_address 'Roller, Alexander' ;Center for X-ray Structure Analysis University of Vienna Waehringer Strasse 42 Vienna 1090 Austria ; 'Kaiser, Daniel' ;Institute of Organic Chemistry University of Vienna Waehringer Strasse 38 Vienna 1090 Austria ; 'Di Mauro, Giovanni' ;Institute of Organic Chemistry University of Vienna Waehringer Strasse 38 Vienna 1090 Austria ; 'Maryasin, Boris' ;Institute of Organic Chemistry University of Vienna Waehringer Strasse 38 Vienna 1090 Austria ; 'Shaaban, Saad' ;Institute of Organic Chemistry University of Vienna Waehringer Strasse 38 Vienna 1090 Austria ; 'Gonzalez, Leticia' ;Institute of Theoretical Chemistry University of Vienna Waehringer Strasse 17 Vienna 1090 Austria ; _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. 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. C. B. Huebschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. Spek, A. L. (2009). Acta Cryst. D65, 148-155. ; _chemical_name_common ? _chemical_name_systematic ; N,N-Dibenzyl-1,2-dimethyl-5-tosyl-1H-imidazol-4-amine ; _chemical_formula_moiety 'C26 H27 N3 O2 S' _chemical_formula_sum 'C26 H27 N3 O2 S' _chemical_formula_weight 445.56 _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' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system '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 9.3234(9) _cell_length_b 9.9427(10) _cell_length_c 13.0102(13) _cell_angle_alpha 78.305(3) _cell_angle_beta 78.596(3) _cell_angle_gamma 73.067(3) _cell_volume 1117.35(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9915 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 72.580 _cell_measurement_theta_min 5.017 _shelx_estimated_absorpt_T_max 0.580 _shelx_estimated_absorpt_T_min 0.372 _exptl_absorpt_coefficient_mu 1.513 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.5616 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1141 before and 0.0436 after correction. The Ratio of minimum to maximum transmission is 0.7452. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'clear brown' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.324 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.816 _exptl_crystal_size_mid 0.561 _exptl_crystal_size_min 0.404 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_unetI/netI 0.0306 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 17436 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.897 _diffrn_reflns_theta_min 5.014 _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Incoatec IuSCu' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4244 _reflns_number_total 4389 _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 'APEX2 v2013.6-2' _computing_data_collection 'APEX2 v2013.6-2' _computing_data_reduction 'APEX2 v2013.6-2' _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 'ShelXS (Sheldrick, 2008)' _refine_diff_density_max 0.448 _refine_diff_density_min -0.466 _refine_diff_density_rms 0.049 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 292 _refine_ls_number_reflns 4389 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0365 _refine_ls_restrained_S_all 1.069 _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^)+(0.0446P)^2^+0.5788P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0939 _refine_ls_wR_factor_ref 0.0947 _refine_special_details ; _olex2_refinement_description 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C4(H4A,H4B), C11(H11A,H11B) 2.b Aromatic/amide H refined with riding coordinates: C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23) 2.c Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _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 0.57496(3) 0.11096(3) 0.27901(2) 0.01478(10) Uani 1 1 d . . . . . O1 O 0.71279(11) 0.06329(10) 0.20847(8) 0.0209(2) Uani 1 1 d . . . . . O2 O 0.48200(12) 0.01357(11) 0.32158(9) 0.0236(2) Uani 1 1 d . . . . . N1 N 0.51099(12) 0.22399(12) 0.46179(9) 0.0159(2) Uani 1 1 d . . . . . N2 N 0.72489(13) 0.26709(12) 0.47994(9) 0.0154(2) Uani 1 1 d . . . . . N3 N 0.89926(12) 0.16685(11) 0.33504(9) 0.0138(2) Uani 1 1 d . . . . . C1 C 0.75489(14) 0.19669(13) 0.39511(10) 0.0132(3) Uani 1 1 d . . . . . C2 C 0.62304(15) 0.16778(14) 0.38146(10) 0.0149(3) Uani 1 1 d . . . . . C3 C 0.57821(15) 0.28189(14) 0.51712(10) 0.0160(3) Uani 1 1 d . . . . . C4 C 0.97470(14) 0.01559(13) 0.32771(10) 0.0142(3) Uani 1 1 d . . . . . H4A H 0.8974 -0.0345 0.3272 0.017 Uiso 1 1 calc R . . . . H4B H 1.0251 -0.0287 0.3911 0.017 Uiso 1 1 calc R . . . . C5 C 1.09135(14) -0.00251(13) 0.22870(11) 0.0139(3) Uani 1 1 d . . . . . C6 C 1.23829(15) -0.08684(13) 0.23651(11) 0.0156(3) Uani 1 1 d . . . . . H6 H 1.2651 -0.1327 0.3041 0.019 Uiso 1 1 calc R . . . . C7 C 1.34631(15) -0.10450(14) 0.14601(12) 0.0193(3) Uani 1 1 d . . . . . H7 H 1.4466 -0.1609 0.1524 0.023 Uiso 1 1 calc R . . . . C8 C 1.30789(16) -0.04013(15) 0.04690(12) 0.0208(3) Uani 1 1 d . . . . . H8 H 1.3810 -0.0533 -0.0149 0.025 Uiso 1 1 calc R . . . . C9 C 1.16095(17) 0.04420(16) 0.03859(11) 0.0218(3) Uani 1 1 d . . . . . H9 H 1.1340 0.0886 -0.0293 0.026 Uiso 1 1 calc R . . . . C10 C 1.05359(15) 0.06377(15) 0.12878(11) 0.0186(3) Uani 1 1 d . . . . . H10 H 0.9542 0.1225 0.1224 0.022 Uiso 1 1 calc R . . . . C11 C 1.00181(14) 0.24134(14) 0.35642(11) 0.0156(3) Uani 1 1 d . . . . . H11A H 1.1059 0.1992 0.3226 0.019 Uiso 1 1 calc R . . . . H11B H 1.0024 0.2263 0.4339 0.019 Uiso 1 1 calc R . . . . C12 C 0.95925(14) 0.39970(14) 0.31649(10) 0.0154(3) Uani 1 1 d . . . . . C13 C 1.01117(16) 0.48971(15) 0.36062(11) 0.0193(3) Uani 1 1 d . . . . . H13 H 1.0682 0.4515 0.4177 0.023 Uiso 1 1 calc R . . . . C14 C 0.98097(18) 0.63460(15) 0.32252(12) 0.0236(3) Uani 1 1 d . . . . . H14 H 1.0191 0.6942 0.3526 0.028 Uiso 1 1 calc R . . . . C15 C 0.89519(18) 0.69250(15) 0.24058(12) 0.0255(3) Uani 1 1 d . . . . . H15 H 0.8723 0.7919 0.2154 0.031 Uiso 1 1 calc R . . . . C16 C 0.84332(17) 0.60359(16) 0.19601(12) 0.0238(3) Uani 1 1 d . . . . . H16 H 0.7849 0.6424 0.1397 0.029 Uiso 1 1 calc R . . . . C17 C 0.87595(16) 0.45798(15) 0.23290(11) 0.0191(3) Uani 1 1 d . . . . . H17 H 0.8411 0.3980 0.2008 0.023 Uiso 1 1 calc R . . . . C18 C 0.46100(14) 0.26617(14) 0.21171(10) 0.0145(3) Uani 1 1 d . . . . . C19 C 0.34843(15) 0.25255(14) 0.16189(11) 0.0167(3) Uani 1 1 d . . . . . H19 H 0.3285 0.1626 0.1680 0.020 Uiso 1 1 calc R . . . . C20 C 0.26521(15) 0.37216(15) 0.10298(11) 0.0188(3) Uani 1 1 d . . . . . H20 H 0.1882 0.3630 0.0688 0.023 Uiso 1 1 calc R . . . . C21 C 0.29223(15) 0.50507(15) 0.09296(11) 0.0180(3) Uani 1 1 d . . . . . C22 C 0.40591(17) 0.51569(15) 0.14398(12) 0.0224(3) Uani 1 1 d . . . . . H22 H 0.4259 0.6056 0.1380 0.027 Uiso 1 1 calc R . . . . C23 C 0.49017(16) 0.39798(15) 0.20306(12) 0.0204(3) Uani 1 1 d . . . . . H23 H 0.5671 0.4070 0.2374 0.025 Uiso 1 1 calc R . . . . C24 C 0.20255(17) 0.63483(16) 0.02880(12) 0.0241(3) Uani 1 1 d . . . . . H24A H 0.1211 0.6106 0.0050 0.036 Uiso 1 1 calc GR . . . . H24B H 0.2696 0.6679 -0.0331 0.036 Uiso 1 1 calc GR . . . . H24C H 0.1587 0.7103 0.0727 0.036 Uiso 1 1 calc GR . . . . C25 C 0.35317(15) 0.21637(17) 0.48411(12) 0.0231(3) Uani 1 1 d . . . . . H25A H 0.3502 0.1166 0.5038 0.035 Uiso 1 1 calc GR . . . . H25B H 0.3044 0.2589 0.4207 0.035 Uiso 1 1 calc GR . . . . H25C H 0.2993 0.2685 0.5428 0.035 Uiso 1 1 calc GR . . . . C26 C 0.49679(17) 0.35296(15) 0.61053(11) 0.0221(3) Uani 1 1 d . . . . . H26A H 0.4611 0.2835 0.6671 0.033 Uiso 1 1 calc GR . . . . H26B H 0.4099 0.4302 0.5896 0.033 Uiso 1 1 calc GR . . . . H26C H 0.5658 0.3919 0.6363 0.033 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 0.01585(17) 0.01363(16) 0.01669(18) -0.00138(12) -0.00586(12) -0.00501(12) O1 0.0198(5) 0.0217(5) 0.0220(5) -0.0087(4) -0.0068(4) -0.0007(4) O2 0.0275(5) 0.0193(5) 0.0284(6) 0.0051(4) -0.0133(4) -0.0131(4) N1 0.0131(5) 0.0178(5) 0.0151(5) -0.0001(4) -0.0015(4) -0.0033(4) N2 0.0174(5) 0.0145(5) 0.0138(5) -0.0017(4) -0.0029(4) -0.0032(4) N3 0.0127(5) 0.0117(5) 0.0174(5) -0.0026(4) -0.0019(4) -0.0040(4) C1 0.0151(6) 0.0106(6) 0.0134(6) 0.0000(5) -0.0037(5) -0.0029(5) C2 0.0144(6) 0.0169(6) 0.0136(6) -0.0019(5) -0.0026(5) -0.0046(5) C3 0.0181(6) 0.0143(6) 0.0135(6) 0.0000(5) -0.0025(5) -0.0026(5) C4 0.0156(6) 0.0116(6) 0.0152(6) -0.0010(5) -0.0034(5) -0.0032(5) C5 0.0158(6) 0.0107(6) 0.0169(6) -0.0021(5) -0.0027(5) -0.0059(5) C6 0.0176(6) 0.0121(6) 0.0185(6) -0.0019(5) -0.0051(5) -0.0046(5) C7 0.0157(6) 0.0162(6) 0.0269(7) -0.0080(6) -0.0022(5) -0.0034(5) C8 0.0214(7) 0.0243(7) 0.0196(7) -0.0089(6) 0.0035(5) -0.0111(6) C9 0.0255(7) 0.0272(7) 0.0153(7) -0.0008(6) -0.0044(5) -0.0116(6) C10 0.0169(6) 0.0202(6) 0.0191(7) -0.0011(5) -0.0053(5) -0.0051(5) C11 0.0140(6) 0.0157(6) 0.0183(6) -0.0027(5) -0.0034(5) -0.0051(5) C12 0.0132(6) 0.0158(6) 0.0160(6) -0.0026(5) 0.0020(5) -0.0048(5) C13 0.0202(7) 0.0188(7) 0.0196(7) -0.0049(5) -0.0011(5) -0.0060(5) C14 0.0299(8) 0.0181(7) 0.0240(7) -0.0077(6) 0.0033(6) -0.0098(6) C15 0.0331(8) 0.0153(7) 0.0229(7) -0.0001(6) 0.0045(6) -0.0062(6) C16 0.0259(7) 0.0232(7) 0.0175(7) 0.0021(6) -0.0012(6) -0.0040(6) C17 0.0193(7) 0.0204(7) 0.0180(7) -0.0024(5) -0.0019(5) -0.0068(5) C18 0.0146(6) 0.0153(6) 0.0134(6) -0.0013(5) -0.0013(5) -0.0047(5) C19 0.0177(6) 0.0168(6) 0.0175(6) -0.0015(5) -0.0031(5) -0.0077(5) C20 0.0178(6) 0.0231(7) 0.0174(7) -0.0020(5) -0.0059(5) -0.0065(5) C21 0.0179(6) 0.0185(6) 0.0147(6) -0.0005(5) 0.0000(5) -0.0032(5) C22 0.0265(7) 0.0145(6) 0.0281(8) -0.0013(6) -0.0067(6) -0.0079(5) C23 0.0208(7) 0.0184(7) 0.0256(7) -0.0031(6) -0.0083(6) -0.0075(5) C24 0.0253(7) 0.0219(7) 0.0215(7) 0.0029(6) -0.0052(6) -0.0038(6) C25 0.0136(6) 0.0321(8) 0.0216(7) -0.0001(6) -0.0011(5) -0.0066(6) C26 0.0234(7) 0.0218(7) 0.0168(7) -0.0045(5) 0.0006(5) -0.0008(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 S1 O1 1.4399(10) . ? S1 O2 1.4413(10) . ? S1 C2 1.7278(14) . ? S1 C18 1.7726(13) . ? N1 C2 1.4003(17) . ? N1 C3 1.3413(18) . ? N1 C25 1.4636(17) . ? N2 C1 1.3651(17) . ? N2 C3 1.3326(18) . ? N3 C1 1.3986(17) . ? N3 C4 1.4768(16) . ? N3 C11 1.4634(16) . ? C1 C2 1.3922(18) . ? C3 C26 1.4911(19) . ? C4 C5 1.5168(18) . ? C5 C6 1.3934(18) . ? C5 C10 1.3952(19) . ? C6 C7 1.3940(19) . ? C7 C8 1.384(2) . ? C8 C9 1.394(2) . ? C9 C10 1.390(2) . ? C11 C12 1.5141(18) . ? C12 C13 1.3912(19) . ? C12 C17 1.3921(19) . ? C13 C14 1.389(2) . ? C14 C15 1.388(2) . ? C15 C16 1.385(2) . ? C16 C17 1.392(2) . ? C18 C19 1.3882(18) . ? C18 C23 1.3928(19) . ? C19 C20 1.3899(19) . ? C20 C21 1.392(2) . ? C21 C22 1.395(2) . ? C21 C24 1.5071(19) . ? C22 C23 1.384(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 O1 S1 O2 118.20(6) . . ? O1 S1 C2 107.34(6) . . ? O1 S1 C18 108.31(6) . . ? O2 S1 C2 109.81(6) . . ? O2 S1 C18 107.53(6) . . ? C2 S1 C18 104.87(6) . . ? C2 N1 C25 127.04(12) . . ? C3 N1 C2 106.41(11) . . ? C3 N1 C25 126.51(12) . . ? C3 N2 C1 106.11(11) . . ? C1 N3 C4 116.67(10) . . ? C1 N3 C11 114.53(10) . . ? C11 N3 C4 112.11(10) . . ? N2 C1 N3 121.18(11) . . ? N2 C1 C2 109.32(12) . . ? C2 C1 N3 129.48(12) . . ? N1 C2 S1 120.54(10) . . ? C1 C2 S1 132.58(11) . . ? C1 C2 N1 105.68(11) . . ? N1 C3 C26 123.20(12) . . ? N2 C3 N1 112.48(12) . . ? N2 C3 C26 124.32(13) . . ? N3 C4 C5 112.07(10) . . ? C6 C5 C4 120.12(12) . . ? C6 C5 C10 119.00(12) . . ? C10 C5 C4 120.87(12) . . ? C5 C6 C7 120.61(13) . . ? C8 C7 C6 120.22(13) . . ? C7 C8 C9 119.41(13) . . ? C10 C9 C8 120.53(13) . . ? C9 C10 C5 120.21(13) . . ? N3 C11 C12 113.57(11) . . ? C13 C12 C11 119.32(12) . . ? C13 C12 C17 118.52(12) . . ? C17 C12 C11 122.08(12) . . ? C14 C13 C12 121.03(14) . . ? C15 C14 C13 120.16(14) . . ? C16 C15 C14 119.18(13) . . ? C15 C16 C17 120.65(14) . . ? C12 C17 C16 120.44(13) . . ? C19 C18 S1 118.74(10) . . ? C19 C18 C23 120.52(12) . . ? C23 C18 S1 120.61(10) . . ? C18 C19 C20 119.17(12) . . ? C19 C20 C21 121.46(13) . . ? C20 C21 C22 118.15(13) . . ? C20 C21 C24 121.57(13) . . ? C22 C21 C24 120.28(13) . . ? C23 C22 C21 121.37(13) . . ? C22 C23 C18 119.34(13) . . ? 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 C18 C19 C20 -175.75(10) . . . . ? S1 C18 C23 C22 175.66(11) . . . . ? O1 S1 C2 N1 178.37(10) . . . . ? O1 S1 C2 C1 12.83(15) . . . . ? O1 S1 C18 C19 96.22(11) . . . . ? O1 S1 C18 C23 -79.65(12) . . . . ? O2 S1 C2 N1 -51.94(12) . . . . ? O2 S1 C2 C1 142.52(13) . . . . ? O2 S1 C18 C19 -32.58(13) . . . . ? O2 S1 C18 C23 151.56(11) . . . . ? N2 C1 C2 S1 167.19(11) . . . . ? N2 C1 C2 N1 0.10(14) . . . . ? N3 C1 C2 S1 -11.2(2) . . . . ? N3 C1 C2 N1 -178.31(12) . . . . ? N3 C4 C5 C6 128.58(12) . . . . ? N3 C4 C5 C10 -51.80(16) . . . . ? N3 C11 C12 C13 158.36(12) . . . . ? N3 C11 C12 C17 -25.03(17) . . . . ? C1 N2 C3 N1 0.52(15) . . . . ? C1 N2 C3 C26 179.79(12) . . . . ? C1 N3 C4 C5 155.37(11) . . . . ? C1 N3 C11 C12 -70.47(14) . . . . ? C2 S1 C18 C19 -149.42(11) . . . . ? C2 S1 C18 C23 34.72(13) . . . . ? C2 N1 C3 N2 -0.46(15) . . . . ? C2 N1 C3 C26 -179.74(12) . . . . ? C3 N1 C2 S1 -168.78(10) . . . . ? C3 N1 C2 C1 0.21(14) . . . . ? C3 N2 C1 N3 178.19(11) . . . . ? C3 N2 C1 C2 -0.37(14) . . . . ? C4 N3 C1 N2 121.77(13) . . . . ? C4 N3 C1 C2 -59.99(18) . . . . ? C4 N3 C11 C12 153.65(11) . . . . ? C4 C5 C6 C7 179.84(12) . . . . ? C4 C5 C10 C9 -178.88(12) . . . . ? C5 C6 C7 C8 -1.1(2) . . . . ? C6 C5 C10 C9 0.74(19) . . . . ? C6 C7 C8 C9 1.0(2) . . . . ? C7 C8 C9 C10 0.0(2) . . . . ? C8 C9 C10 C5 -0.8(2) . . . . ? C10 C5 C6 C7 0.21(19) . . . . ? C11 N3 C1 N2 -12.04(17) . . . . ? C11 N3 C1 C2 166.20(13) . . . . ? C11 N3 C4 C5 -69.76(14) . . . . ? C11 C12 C13 C14 176.74(12) . . . . ? C11 C12 C17 C16 -177.82(12) . . . . ? C12 C13 C14 C15 1.3(2) . . . . ? C13 C12 C17 C16 -1.2(2) . . . . ? C13 C14 C15 C16 -1.4(2) . . . . ? C14 C15 C16 C17 0.3(2) . . . . ? C15 C16 C17 C12 1.1(2) . . . . ? C17 C12 C13 C14 0.0(2) . . . . ? C18 S1 C2 N1 63.32(12) . . . . ? C18 S1 C2 C1 -102.22(14) . . . . ? C18 C19 C20 C21 0.0(2) . . . . ? C19 C18 C23 C22 -0.1(2) . . . . ? C19 C20 C21 C22 0.0(2) . . . . ? C19 C20 C21 C24 179.77(13) . . . . ? C20 C21 C22 C23 0.0(2) . . . . ? C21 C22 C23 C18 0.0(2) . . . . ? C23 C18 C19 C20 0.1(2) . . . . ? C24 C21 C22 C23 -179.78(14) . . . . ? C25 N1 C2 S1 13.48(18) . . . . ? C25 N1 C2 C1 -177.53(12) . . . . ? C25 N1 C3 N2 177.29(12) . . . . ? C25 N1 C3 C26 -2.0(2) . . . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma -1 0 0 130.58 5.73 1 0 0 124.96 5.93 1 0 0 130.18 5.96 1 0 0 124.72 5.56 -2 0 0 230.54 10.8 -3 0 0 36.98 1.65 -3 0 0 34.49 1.75 -3 0 0 37.23 1.75 3 0 0 37.35 1.67 3 0 0 34.22 1.68 3 0 0 30.91 1.58 3 0 0 34.95 1.66 4 0 0 168.51 7.94 4 0 0 170.96 7.97 4 0 0 162.76 7.97 4 0 0 172.16 7.49 5 0 0 46.03 2.24 5 0 0 50.7 2.52 5 0 0 53.8 2.41 -6 0 0 0.71 0.34 -6 0 0 0.45 0.21 -6 0 0 0.13 0.31 6 0 0 0.37 0.45 6 0 0 1.47 0.26 -7 0 0 52.72 2.16 -7 0 0 57.58 2.87 -7 0 0 54.94 2.54 7 0 0 52.73 2.39 -8 0 0 21.46 1.12 -8 0 0 21.12 1.25 -8 0 0 21.53 0.94 -8 0 0 20.27 1.1 8 0 0 21.93 1.09 -9 0 0 0.22 0.23 -9 0 0 0.17 0.22 -9 0 0 0.11 0.22 -9 0 0 0.25 0.19 -9 0 0 -0.09 0.39 9 0 0 0.92 0.2 -10 0 0 4.53 0.41 -10 0 0 5.23 0.41 -10 0 0 4.95 0.4 10 0 0 5.96 0.41 10 -1 0 34.02 1.57 -10 1 0 27.88 1.34 -10 1 0 27.22 1.32 -10 1 0 30.94 1.29 -10 1 0 28.34 1.5 9 -1 0 61.69 2.79 -9 1 0 52.66 2.44 -9 1 0 54.01 2.78 -9 1 0 54.08 2.4 -9 1 0 54.85 2.37 8 -1 0 92.75 4.14 -8 1 0 85.43 3.64 -8 1 0 84.05 4.26 -8 1 0 84.92 3.76 -8 1 0 84.92 3.6 -8 1 0 80.86 3.21 7 -1 0 24.61 1.19 -7 1 0 23.84 1.36 -7 1 0 22.44 1.21 -7 1 0 25.73 1.23 -7 1 0 22.69 1.03 6 -1 0 19.68 0.97 -6 1 0 18.53 1.03 -6 1 0 17.94 1.04 -6 1 0 20.93 1.15 -6 1 0 17.93 0.87 5 -1 0 226.48 9.82 5 -1 0 222.92 10.43 5 -1 0 210.63 9.58 4 -1 0 7.19 0.46 4 -1 0 6.63 0.43 4 -1 0 7.01 0.48 -4 1 0 6.37 0.47 3 -1 0 40.32 1.92 3 -1 0 41.32 1.84 3 -1 0 39.45 1.94 3 -1 0 38.76 1.92 -3 1 0 42.34 1.99 -3 1 0 40.1 1.99 2 -1 0 49.55 2.21 2 -1 0 48.26 2.34 2 -1 0 50.96 2.34 2 -1 0 48.64 2.33 -2 1 0 52.16 2.4 -2 1 0 49.17 2.4 -1 -1 0 30.85 1.45 -1 -1 0 28.27 1.44 -1 -1 0 30.64 1.45 -1 -1 0 30.69 1.35 1 1 0 30.99 1.47 1 1 0 29.18 1.47 1 1 0 31.9 1.47 -2 -1 0 132.52 5.84 -2 -1 0 135.31 6.24 -2 -1 0 130.38 6.24 2 1 0 128.31 5.82 2 1 0 140.87 6.22 2 1 0 134.97 6.24 2 1 0 125.46 6.22 -3 -1 0 33.68 1.66 -3 -1 0 34.76 1.67 -3 -1 0 33.9 1.56 3 1 0 34.76 1.65 3 1 0 32.12 1.55 3 1 0 32.91 1.66 3 1 0 34.92 1.64 -4 -1 0 124.22 5.91 4 1 0 128.24 5.73 4 1 0 132.83 6.09 4 1 0 124.58 6.11 4 1 0 128.27 6.1 5 1 0 47.48 2.25 5 1 0 51.89 2.39 5 1 0 51.2 2.53 -6 -1 0 44.37 1.83 -6 -1 0 47.16 2.42 6 1 0 41.76 2.32 6 1 0 44.4 1.96 -7 -1 0 77.41 3.84 -7 -1 0 74.69 3.4 -7 -1 0 73.37 2.9 7 1 0 74.33 3.32 -8 -1 0 0.47 0.3 -8 -1 0 0.33 0.19 -8 -1 0 0.28 0.3 8 1 0 0.19 0.17 -9 -1 0 13.2 0.88 -9 -1 0 12.65 0.64 -9 -1 0 13.46 0.78 -9 -1 0 13.68 0.81 9 1 0 12.12 0.67 -10 -1 0 1.45 0.19 -10 -1 0 1.16 0.23 -10 -1 0 1.59 0.32 10 1 0 1.63 0.25 -11 -1 0 0.23 0.14 10 -2 0 0.57 0.18 -10 2 0 0.25 0.14 -10 2 0 0.34 0.17 -10 2 0 0.28 0.33 9 -2 0 9.01 0.54 -9 2 0 6.51 0.59 -9 2 0 6.21 0.45 -9 2 0 6.7 0.51 -9 2 0 6.51 0.5 8 -2 0 32.43 1.55 -8 2 0 28.52 1.42 -8 2 0 26.94 1.22 -8 2 0 29.39 1.42 -8 2 0 33.01 1.54 -8 2 0 29.44 1.62 7 -2 0 100.49 4.47 -7 2 0 92.61 4.04 -7 2 0 96.55 4.24 -7 2 0 90.74 3.63 -7 2 0 97.5 4.8 -7 2 0 97.35 4.09 6 -2 0 42.67 1.96 -6 2 0 44.83 2.34 -6 2 0 45.46 2.03 -6 2 0 44.49 2.08 -6 2 0 42.84 1.79 5 -2 0 50.77 2.64 5 -2 0 54.77 2.36 5 -2 0 51.29 2.58 -5 2 0 51.1 2.46 -5 2 0 53.75 2.39 -5 2 0 55.99 2.79 4 -2 0 7.61 0.51 4 -2 0 6.68 0.54 3 -2 0 3.19 0.26 3 -2 0 2.7 0.19 3 -2 0 3.11 0.3 3 -2 0 2.83 0.26 2 -2 0 246.8 11.38 2 -2 0 246.86 11.38 2 -2 0 235.27 11.37 -2 2 0 255.62 11.68 -2 2 0 243.06 11.66 1 -2 0 48.06 2.32 1 -2 0 48.61 2.33 -1 2 0 55.07 2.55 -1 2 0 51.43 2.54 0 -2 0 75.54 3.57 0 -2 0 75.66 3.57 0 2 0 76.82 3.41 0 2 0 67.38 3.39 -2 -2 0 160.16 6.72 -2 -2 0 149.95 7.18 -2 -2 0 147.73 7.18 2 2 0 160.6 7.24 2 2 0 151.26 7.25 2 2 0 153.81 7.24 2 2 0 149.52 6.77 -3 -2 0 16.33 0.89 -3 -2 0 16.67 0.88 -3 -2 0 17.18 0.83 3 2 0 17.23 0.89 3 2 0 17.46 0.87 3 2 0 15.75 0.82 3 2 0 16.33 0.89 -4 -2 0 42.16 2.11 4 2 0 2.18 0.31 4 2 0 1.66 0.33 4 2 0 2.38 0.3 -5 -2 0 39.87 2.08 5 2 0 41.69 1.99 5 2 0 40.1 1.86 5 2 0 41.17 2.12 -6 -2 0 49.93 2 6 2 0 50.46 2.17 6 2 0 48.78 2.58 6 2 0 44.03 2.44 -7 -2 0 1.01 0.34 -7 -2 0 0.04 0.21 7 2 0 0.4 0.16 7 2 0 -0.01 0.31 -8 -2 0 16.43 1.09 -8 -2 0 18.84 0.83 8 2 0 15.31 0.81 8 2 0 15.52 0.85 -9 -2 0 23.54 1.01 -9 -2 0 23.21 1.35 9 2 0 22.89 1.13 -10 -2 0 24.53 1.13 -10 -2 0 21.2 1.28 -10 -2 0 23.79 0.96 10 2 0 25.46 1.21 -11 -2 0 48.97 2.07 11 2 0 46.06 2.08 9 -3 0 0.79 0.19 -9 3 0 1.05 0.27 -9 3 0 0.83 0.21 -9 3 0 0.62 0.17 8 -3 0 0.92 0.21 -8 3 0 0.78 0.26 -8 3 0 0.53 0.24 -8 3 0 0.75 0.21 -8 3 0 0.49 0.34 7 -3 0 9.43 0.59 -7 3 0 8.8 0.68 -7 3 0 8.64 0.61 -7 3 0 8.25 0.68 -7 3 0 8.89 0.63 -7 3 0 9.06 0.84 6 -3 0 33.58 1.58 -6 3 0 33.73 1.83 -6 3 0 32.25 1.43 -6 3 0 33.25 1.62 -6 3 0 35.41 1.64 -6 3 0 32.83 1.73 5 -3 0 34.87 1.62 -5 3 0 35.44 1.7 -5 3 0 35.27 1.69 -5 3 0 34.88 1.51 -5 3 0 32.87 1.74 -5 3 0 36.82 1.91 4 -3 0 92.7 4.15 4 -3 0 96.11 4.32 4 -3 0 93.51 4.53 3 -3 0 277.03 13.11 3 -3 0 272.68 12.31 3 -3 0 288.06 13.14 2 -3 0 362.4 17.22 2 -3 0 372.49 17.2 -2 3 0 412.3 19.28 1 -3 0 37.99 1.79 1 -3 0 36.2 1.81 -1 3 0 36.46 1.87 -1 3 0 40.36 1.84 0 -3 0 105.68 5.04 0 -3 0 107.96 5.06 0 3 0 109.8 4.93 0 3 0 97 4.91 0 3 0 105.85 4.9 -1 -3 0 536.7 25.83 -1 -3 0 549.1 25.84 -1 -3 0 571.71 24.19 1 3 0 506.01 24.7 1 3 0 529.91 24.64 1 3 0 544.5 24.63 -2 -3 0 203.13 9.28 -2 -3 0 200.84 8.68 -2 -3 0 186.83 9.27 2 3 0 188.49 9.09 2 3 0 192.52 9.1 2 3 0 186.67 8.5 2 3 0 204.6 9.1 -3 -3 0 1.74 0.33 -3 -3 0 2.03 0.26 3 3 0 2.48 0.34 3 3 0 1.92 0.23 3 3 0 1.74 0.25 3 3 0 2.26 0.28 -4 -3 0 281.89 13.29 4 3 0 312 14.01 4 3 0 304.07 14.98 4 3 0 338.06 14.99 -5 -3 0 66.43 3.33 5 3 0 74.68 3.36 5 3 0 72.99 3.6 5 3 0 68.81 3.2 -6 -3 0 57.42 2.29 6 3 0 56.48 2.13 6 3 0 57.29 2.98 6 3 0 53.19 2.49 -7 -3 0 7.93 0.55 -7 -3 0 7.37 0.73 7 3 0 8.28 0.57 7 3 0 8.04 0.5 -8 -3 0 23.78 1.08 -8 -3 0 25.21 1.44 8 3 0 25.64 1.23 8 3 0 24.57 1.1 -9 -3 0 66.47 3.39 -9 -3 0 65.68 2.57 9 3 0 67.78 2.55 9 3 0 66.99 3.03 -10 -3 0 72.5 2.65 -10 -3 0 71.52 2.95 -10 -3 0 63.38 3.49 10 3 0 74.59 3.33 -11 -3 0 2.53 0.28 9 -4 0 15.44 0.79 -9 4 0 13.93 0.66 -9 4 0 13.69 0.7 -9 4 0 12.76 0.67 8 -4 0 0.33 0.19 -8 4 0 0.51 0.29 -8 4 0 0.46 0.18 -8 4 0 0.4 0.2 -8 4 0 0.41 0.22 7 -4 0 3.1 0.39 -7 4 0 3.03 0.47 -7 4 0 2.96 0.45 -7 4 0 3.39 0.4 -7 4 0 3.09 0.46 6 -4 0 52.67 2.42 -6 4 0 50.61 2.32 -6 4 0 50.09 2.18 -6 4 0 47.74 2.32 -6 4 0 52 2.26 -6 4 0 48.51 2.61 5 -4 0 48.47 2.23 -5 4 0 49.08 2.3 -5 4 0 49.53 2.57 -5 4 0 48.56 2.27 -5 4 0 47.64 2.01 -5 4 0 48.33 2.12 -5 4 0 49.34 2.22 4 -4 0 14.81 0.8 -4 4 0 15.81 0.89 -4 4 0 15.91 0.96 -4 4 0 14.02 1.05 -4 4 0 13.57 1.08 -4 4 0 14.98 0.92 -4 4 0 14.17 1.11 3 -4 0 251.16 11.94 3 -4 0 258.02 11.25 3 -4 0 251.93 11.06 2 -4 0 349.68 15.98 2 -4 0 329.62 15.92 1 -4 0 1.04 0.2 -1 4 0 1.19 0.21 0 -4 0 35.26 1.78 0 -4 0 36.41 1.81 0 4 0 36.31 1.73 -1 -4 0 22.56 1.24 -1 -4 0 25.25 1.29 -1 -4 0 25.05 1.22 1 4 0 21.69 1.08 1 4 0 21.45 1.12 -2 -4 0 130.82 5.71 -2 -4 0 124.04 6.09 -2 -4 0 127.14 6.08 2 4 0 127.86 6.04 2 4 0 126.01 6.06 -3 -4 0 11.71 0.73 -3 -4 0 11.73 0.82 3 4 0 12.88 0.69 3 4 0 11.69 0.76 -4 -4 0 40.76 2.04 -4 -4 0 37.48 1.8 4 4 0 41.79 1.95 4 4 0 40.88 2.1 4 4 0 38.55 1.83 -5 -4 0 82.8 3.65 -5 -4 0 81.18 4.1 5 4 0 84.31 4.01 5 4 0 86.72 3.82 5 4 0 88.28 4.31 -6 -4 0 58.63 2.37 6 4 0 57.54 2.57 6 4 0 57.46 2.18 6 4 0 56.17 3.14 -7 -4 0 10.79 0.65 7 4 0 11.4 0.64 7 4 0 11.16 0.63 -8 -4 0 73.83 3.79 -8 -4 0 73.78 2.89 8 4 0 71.69 3.25 8 4 0 73.26 2.74 -9 -4 0 14.43 0.99 -9 -4 0 13.89 0.69 9 4 0 14.65 0.73 9 4 0 14.95 0.79 -10 -4 0 39.52 1.57 10 4 0 39.04 1.52 10 4 0 39.45 1.8 -11 -4 0 2.64 0.29 -11 -4 0 2.74 0.24 8 -5 0 2.46 0.33 -8 5 0 2 0.24 -8 5 0 1.79 0.27 -8 5 0 1.69 0.29 7 -5 0 69.84 3.16 -7 5 0 61.59 2.61 -7 5 0 59.59 2.69 -7 5 0 54.98 3.01 -7 5 0 61.19 2.58 6 -5 0 224.42 9.85 -6 5 0 196.51 7.32 -6 5 0 190.08 9.85 -6 5 0 205.25 8.25 -6 5 0 201.72 8.73 -6 5 0 205.96 8.19 5 -5 0 69.6 3.16 -5 5 0 64.34 2.63 -5 5 0 60.96 3.35 -5 5 0 67.01 2.92 -5 5 0 66.49 2.88 -5 5 0 66.2 2.97 4 -5 0 0.21 0.25 -4 5 0 0 0.32 -4 5 0 -0.06 0.38 -4 5 0 0.78 0.44 -4 5 0 0.2 0.25 -4 5 0 0.19 0.43 3 -5 0 14.73 0.84 -3 5 0 15.12 0.87 -3 5 0 13.01 0.96 -3 5 0 13.03 0.92 -3 5 0 13.76 0.97 -3 5 0 12.73 0.85 2 -5 0 28.39 1.44 2 -5 0 27.48 1.38 1 -5 0 48.98 2.51 1 -5 0 60.48 2.68 0 -5 0 4 0.6 0 -5 0 3.65 0.37 -1 -5 0 125.45 6.2 -1 -5 0 139.41 6.15 -1 -5 0 121.3 5.7 1 5 0 138.73 6.58 1 5 0 139.54 6.61 -2 -5 0 37.67 1.96 -2 -5 0 33.43 1.67 -2 -5 0 36.29 1.84 2 5 0 33.9 1.76 2 5 0 34.31 1.74 -3 -5 0 477.55 21.1 -3 -5 0 493.88 22.83 3 5 0 486.26 22.85 -4 -5 0 208.07 9.16 -4 -5 0 210.84 9.99 4 5 0 215.61 10.16 4 5 0 210.12 9.28 -5 -5 0 14.33 1.26 -5 -5 0 15.52 0.82 5 5 0 15.71 0.78 5 5 0 14.91 0.75 5 5 0 13.82 1.28 -6 -5 0 35.19 1.56 6 5 0 33.64 1.57 6 5 0 34.79 1.37 6 5 0 32.14 1.6 -7 -5 0 238.71 8.99 7 5 0 235.89 10.45 7 5 0 242.49 8.66 -8 -5 0 233.46 8.78 8 5 0 229.09 9.91 8 5 0 223.94 8.21 -9 -5 0 30.2 1.27 9 5 0 29.21 1.41 9 5 0 30.34 1.22 -10 -5 0 1.22 0.18 10 5 0 0.8 0.2 -11 -5 0 20.28 0.95 -11 -5 0 21.78 0.84 7 -6 0 20.17 1.01 -7 6 0 18.78 0.89 -7 6 0 18.38 0.93 -7 6 0 18.08 0.92 6 -6 0 5.05 0.45 -6 6 0 4.12 0.49 -6 6 0 4.71 0.44 -6 6 0 4.29 0.59 -6 6 0 4.81 0.5 5 -6 0 5.78 0.54 -5 6 0 5.55 0.52 -5 6 0 5.55 0.73 -5 6 0 6.06 0.59 -5 6 0 4.59 0.7 4 -6 0 74.77 3.4 -4 6 0 73.7 3.28 -4 6 0 70.25 3.18 -4 6 0 71.91 2.86 -4 6 0 72.31 3.15 3 -6 0 57.32 2.65 -3 6 0 52.74 2.31 -3 6 0 59.44 2.58 -3 6 0 56.78 2.49 -3 6 0 51.49 2.26 -3 6 0 56.16 2.23 -3 6 0 53.95 2.51 2 -6 0 5.15 0.52 -2 6 0 5.88 0.7 -2 6 0 4.95 0.57 -2 6 0 3.86 0.54 -2 6 0 4.74 0.68 -2 6 0 4.44 0.65 -2 6 0 5.46 0.75 1 -6 0 155.14 7.39 -1 6 0 153.43 6.46 -1 6 0 149.24 6.37 -1 6 0 158.55 5.71 -1 6 0 166.42 5.75 -1 6 0 149.66 5.9 0 -6 0 18.22 1.05 0 -6 0 17.11 0.96 -1 -6 0 2.39 0.4 -1 -6 0 2.02 0.37 -2 -6 0 69.54 3.13 -2 -6 0 68.42 3.44 -3 -6 0 161.23 7.86 -3 -6 0 165.25 7.19 -4 -6 0 25.26 1.66 -4 -6 0 27.58 1.3 4 6 0 26.27 1.31 4 6 0 26.29 1.18 4 6 0 28.19 1.3 -5 -6 0 11.23 0.67 -5 -6 0 10.5 0.96 5 6 0 10.72 0.65 5 6 0 13.56 0.85 -6 -6 0 1.55 0.41 6 6 0 0.82 0.26 6 6 0 1.11 0.29 6 6 0 0.47 0.34 -7 -6 0 2.1 0.39 7 6 0 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3.32 2 7 0 89.69 3.44 2 7 0 84.72 3.33 2 7 0 84.72 3.73 2 7 0 87.72 3.73 -3 -7 0 100.8 4.52 3 7 0 96.93 3.62 3 7 0 92.81 4.07 3 7 0 99.69 3.78 -4 -7 0 4.36 0.43 4 7 0 3.91 0.57 4 7 0 3.1 0.55 4 7 0 3.93 0.6 -5 -7 0 87.73 3.86 -5 -7 0 83.55 3.47 5 7 0 84.72 3.25 5 7 0 83.76 3.22 5 7 0 88.54 3.39 -6 -7 0 35.3 1.73 -6 -7 0 36.34 1.64 6 7 0 37.81 1.67 6 7 0 38.15 1.54 -7 -7 0 1.43 0.35 7 7 0 0.54 0.3 -8 -7 0 32.2 1.4 8 7 0 31.04 1.4 8 7 0 31.31 1.29 -9 -7 0 51.58 2.05 9 7 0 52.66 1.98 9 7 0 50.89 2.11 -10 -7 0 13.99 0.62 10 7 0 13.59 0.59 -6 8 0 0.93 0.19 -6 8 0 1.18 0.16 5 -8 0 25.39 1.25 -5 8 0 22.14 1.11 -5 8 0 23.62 1.08 -5 8 0 23.09 1.14 -5 8 0 23.98 1.01 4 -8 0 17.15 0.94 -4 8 0 14.89 0.93 -4 8 0 14.3 0.86 -4 8 0 15.97 0.86 -4 8 0 14.54 0.85 3 -8 0 4.76 0.53 -3 8 0 5.42 0.56 -3 8 0 4.3 0.58 -3 8 0 4.67 0.65 -3 8 0 4.87 0.63 -3 8 0 4.78 0.74 -3 8 0 3.77 0.5 2 -8 0 48.84 2.33 -2 8 0 45.51 2.09 -2 8 0 48.57 2.21 -2 8 0 44.47 1.84 -2 8 0 45.54 2.22 -2 8 0 46.53 1.93 -2 8 0 42.43 2.1 -2 8 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24.03 1.1 3 11 3 25.11 1 3 11 3 20.3 1.22 3 11 3 23.02 1.06 3 11 3 22.68 1.18 -4 -11 -3 0.31 0.19 4 11 3 0.35 0.2 4 11 3 0.29 0.26 4 11 3 0.21 0.23 4 11 3 0.37 0.16 4 11 3 0.6 0.26 -5 -11 -3 75.8 3.39 5 11 3 68.16 3.03 5 11 3 70.96 2.66 5 11 3 70.25 3.36 -6 -11 -3 8.48 0.56 6 11 3 6.88 0.54 6 11 3 8.05 0.4 7 11 3 0.1 0.1 7 11 3 0.28 0.2 1 12 3 10.83 0.56 1 12 3 12.59 0.62 -2 -12 -3 47.24 2.14 2 12 3 45.09 1.85 2 12 3 42.33 1.92 -3 -12 -3 3.7 0.35 3 12 3 2.47 0.33 -4 -12 -3 49.41 2.23 4 12 3 42.63 2.08 4 12 3 44.47 1.91 5 12 3 11.48 0.67 5 12 3 12.86 0.69 3 11 -4 10.09 0.59 3 11 -4 10.84 0.5 3 11 -4 11.1 0.51 2 11 -4 0.44 0.19 2 11 -4 0.34 0.14 2 11 -4 0.43 0.16 -6 -10 4 19.15 0.86 5 10 -4 0.36 0.3 5 10 -4 0.23 0.2 -5 -10 4 0.45 0.34 4 10 -4 9.44 0.52 4 10 -4 7.45 0.5 3 10 -4 2.69 0.34 3 10 -4 1.79 0.25 2 10 -4 36.26 1.5 2 10 -4 36.38 1.45 1 10 -4 37.46 1.52 1 10 -4 37.22 1.49 -1 -10 4 35.59 1.7 0 10 -4 47.18 1.87 0 10 -4 52.33 2.19 0 10 -4 47.13 1.91 0 -10 4 50.12 2.28 -1 10 -4 2.73 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7.15 0.4 9 5 -4 6.78 0.45 -9 -5 4 6.69 0.35 -9 -5 4 5.98 0.52 8 5 -4 1.08 0.23 -8 -5 4 0.42 0.19 7 5 -4 99.31 4.42 7 5 -4 99.54 3.7 -7 -5 4 94.67 3.67 6 5 -4 87.77 3.92 -6 -5 4 80.02 3.16 5 5 -4 42.41 1.97 -5 -5 4 42.69 2.08 -5 -5 4 39.14 1.75 4 5 -4 44.84 2.07 -4 -5 4 41.48 2.06 -4 -5 4 39.63 1.76 3 5 -4 49.99 2.42 3 5 -4 54.44 2.43 3 5 -4 54.89 2.92 -3 -5 4 50.9 2.27 -3 -5 4 56.72 2.66 2 5 -4 3.28 0.58 2 5 -4 2.07 0.39 -2 -5 4 2.6 0.43 -2 -5 4 2.96 0.59 1 5 -4 337.32 14.8 1 5 -4 342.63 12.19 -1 -5 4 366.98 15.75 -1 -5 4 354.91 17.04 0 5 -4 173.58 6.09 0 5 -4 158.29 6.37 0 -5 4 176.49 7.39 0 -5 4 157.43 7.98 -1 5 -4 6.65 0.76 -1 5 -4 6.39 0.69 -1 5 -4 5.49 0.62 -1 5 -4 5.86 0.76 1 -5 4 6.18 0.71 1 -5 4 6.23 0.52 -2 5 -4 92.21 3.54 -2 5 -4 90.58 4.01 -2 5 -4 92.18 4.22 -2 5 -4 94.99 3.71 -2 5 -4 95.3 3.6 2 -5 4 97.81 4.4 -3 5 -4 4.61 0.6 -3 5 -4 3.76 0.51 -3 5 -4 3.73 0.59 -3 5 -4 4.35 0.59 -3 5 -4 3.79 0.48 -4 5 -4 26.21 1.27 -4 5 -4 25.7 1.34 -4 5 -4 22.23 1.21 -4 5 -4 24.21 1.38 -4 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0.26 0.32 0 4 -4 0.59 0.26 0 -4 4 0.22 0.21 0 -4 4 0.23 0.22 -1 4 -4 352.11 16.56 1 -4 4 314.47 14.95 1 -4 4 320.79 13.87 2 -4 4 140.36 6.72 -3 4 -4 92.42 4.13 -3 4 -4 93.21 3.48 -3 4 -4 87.56 3.93 -3 4 -4 90.83 3.53 -3 4 -4 93.12 3.63 3 -4 4 80.8 4.27 3 -4 4 93.27 3.92 -4 4 -4 3.12 0.43 -4 4 -4 2.33 0.43 -4 4 -4 2.93 0.42 -4 4 -4 2.96 0.47 -4 4 -4 3.11 0.55 4 -4 4 2.36 0.37 -5 4 -4 352.06 13 -5 4 -4 339.55 12.52 -5 4 -4 342.32 14.12 -5 4 -4 352.79 15.05 -5 4 -4 346.24 13.94 5 -4 4 347.8 15.2 -6 4 -4 8.99 0.65 -6 4 -4 8.91 0.73 -6 4 -4 9.54 0.79 -6 4 -4 9.63 0.69 -6 4 -4 9.09 0.79 6 -4 4 8.51 0.59 -7 4 -4 32.88 1.4 -7 4 -4 34.5 1.59 -7 4 -4 32.87 1.56 -7 4 -4 32.29 1.61 -7 4 -4 32.63 1.42 7 -4 4 35.56 1.7 -8 4 -4 1.72 0.29 -8 4 -4 1.61 0.35 -8 4 -4 1.74 0.29 -8 4 -4 1.62 0.29 -8 4 -4 1.42 0.22 8 -4 4 1.73 0.31 -9 4 -4 0.55 0.18 10 3 -4 0.12 0.16 -10 -3 4 0.2 0.23 9 3 -4 18.89 0.83 9 3 -4 19.01 0.93 -9 -3 4 19.19 0.75 -9 -3 4 16.31 0.93 -9 -3 4 18.2 1.04 8 3 -4 2.63 0.31 8 3 -4 2.35 0.29 -8 -3 4 2.6 0.32 -8 -3 4 3.4 0.47 7 3 -4 10.53 0.61 -7 -3 4 11.89 0.85 -7 -3 4 10.59 0.79 -7 -3 4 10.81 0.62 -7 -3 4 12.92 0.79 6 3 -4 74.72 3.35 -6 -3 4 72.38 2.86 -6 -3 4 73.57 3.75 -6 -3 4 70.52 3.34 -6 -3 4 74.89 3.5 5 3 -4 70.15 3.15 -5 -3 4 63.69 3.24 -5 -3 4 59.89 2.88 -5 -3 4 60.04 2.96 -5 -3 4 61.29 2.44 4 3 -4 187.96 8.19 4 3 -4 189.76 8.97 4 3 -4 183.28 8.38 3 3 -4 18.58 0.99 3 3 -4 18.43 1.09 3 3 -4 17.12 0.92 -3 -3 4 16.11 1.02 2 3 -4 2.64 0.37 2 3 -4 3.57 0.75 2 3 -4 2.79 0.4 -2 -3 4 1.91 0.39 1 3 -4 150.65 7.44 1 3 -4 159.58 7.37 -1 -3 4 148.24 7.04 0 3 -4 631.66 29.5 0 3 -4 628.87 29.58 0 -3 4 602.14 28.19 -1 3 -4 276.59 13.21 -1 3 -4 285.41 13.21 1 -3 4 248.45 12.13 1 -3 4 261.71 12.01 -2 3 -4 2.12 0.21 -2 3 -4 1.78 0.37 2 -3 4 1.83 0.35 2 -3 4 1.87 0.28 3 -3 4 7 0.5 3 -3 4 7.59 0.6 -4 3 -4 3.42 0.73 -4 3 -4 3.49 0.56 -4 3 -4 3.51 0.51 -4 3 -4 4.75 0.59 4 -3 4 3.73 0.68 4 -3 4 3.6 0.38 -5 3 -4 0.46 0.36 -5 3 -4 0.27 0.51 -5 3 -4 0.42 0.37 -5 3 -4 0.12 0.28 -5 3 -4 1.36 0.34 5 -3 4 0.29 0.2 -6 3 -4 0.07 0.27 -6 3 -4 0.46 0.34 -6 3 -4 0.39 0.28 -6 3 -4 0.31 0.36 -6 3 -4 0.69 0.41 6 -3 4 0.34 0.21 -7 3 -4 16.65 0.95 -7 3 -4 16.21 0.86 -7 3 -4 16.18 0.92 -7 3 -4 17.83 0.99 7 -3 4 16.24 0.9 -8 3 -4 0.87 0.25 -8 3 -4 0.95 0.34 -8 3 -4 1 0.33 -8 3 -4 0.6 0.24 -8 3 -4 0.91 0.32 8 -3 4 1.04 0.22 -9 3 -4 25.54 1.17 -9 3 -4 24.88 1.2 9 -3 4 27.95 1.33 10 2 -4 14.05 0.7 -10 -2 4 12.28 0.74 -10 -2 4 13.25 0.67 9 2 -4 6.09 0.41 -9 -2 4 5.52 0.5 -9 -2 4 5.83 0.43 -9 -2 4 5.39 0.52 8 2 -4 7.04 0.47 8 2 -4 6.55 0.51 -8 -2 4 7.15 0.42 -8 -2 4 6.67 0.54 -8 -2 4 6.14 0.66 -8 -2 4 7.01 0.59 7 2 -4 27.26 1.31 -7 -2 4 27.5 1.41 -7 -2 4 26.46 1.46 -7 -2 4 29.11 1.57 -7 -2 4 27.58 1.17 6 2 -4 143.74 6.33 -6 -2 4 133.96 6.3 -6 -2 4 123.65 5.95 -6 -2 4 137.56 5.1 -6 -2 4 142.97 6.73 5 2 -4 42.49 1.99 5 2 -4 44.12 2.37 -5 -2 4 44.13 1.72 -5 -2 4 43.89 2.07 -5 -2 4 38.2 2.09 -5 -2 4 41.18 2.29 4 2 -4 107.56 4.92 4 2 -4 109.08 5.26 4 2 -4 108.18 4.79 3 2 -4 19.29 1.1 3 2 -4 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0.29 0.24 -6 -2 -14 103.44 3.67 -6 -2 -14 98.48 3.69 6 2 14 83.03 3.17 -7 -2 -14 46.75 1.78 -7 -2 -14 47.88 1.76 7 2 14 38.76 1.52 -3 3 14 13.27 0.71 -3 3 14 10.95 0.63 2 -3 -14 12.7 0.81 -2 3 14 15.39 0.79 -2 3 14 14.94 0.88 -2 3 14 13.93 0.71 1 -3 -14 62.61 2.84 -1 3 14 57.74 2.9 -1 3 14 55.43 2.4 -1 3 14 53.77 2.66 0 -3 -14 11.37 0.69 0 3 14 9.71 0.54 0 3 14 9.64 0.76 0 3 14 9.02 0.6 -1 -3 -14 0.14 0.21 1 3 14 0.11 0.32 1 3 14 0.54 0.22 1 3 14 0.21 0.17 -2 -3 -14 70.69 3.21 2 3 14 59.27 2.44 2 3 14 53.48 2.69 2 3 14 55.09 3.01 -3 -3 -14 7.11 0.5 3 3 14 5.26 0.5 3 3 14 5.37 0.65 3 3 14 5.3 0.42 -4 -3 -14 42.26 1.97 4 3 14 32.67 1.9 4 3 14 33.5 1.5 4 3 14 33.99 1.35 -5 -3 -14 18.52 0.88 -5 -3 -14 19.16 0.95 5 3 14 15.81 0.72 5 3 14 16.26 1.04 -6 -3 -14 132.21 6.08 -6 -3 -14 137.39 5.02 -6 -3 -14 146.3 5.01 6 3 14 105.59 5.52 6 3 14 114.87 4.17 -7 -3 -14 19.22 0.78 -7 -3 -14 18.82 0.81 7 3 14 15.97 0.65 7 3 14 13.4 0.87 -2 4 14 1.55 0.24 -2 4 14 2.2 0.29 -2 4 14 1.79 0.3 -1 4 14 5.16 0.43 -1 4 14 6.52 0.51 -1 4 14 6.72 0.4 0 -4 -14 13.75 0.8 0 4 14 12.24 0.83 0 4 14 12.31 0.64 -1 -4 -14 190.38 8.36 1 4 14 141.38 7.02 1 4 14 150.56 7.56 1 4 14 161.09 6.36 -2 -4 -14 1.13 0.23 2 4 14 0.95 0.41 2 4 14 1.19 0.22 -3 -4 -14 46.49 2.15 3 4 14 32.63 1.69 3 4 14 35.38 1.96 3 4 14 34.74 1.54 -4 -4 -14 12.66 0.71 4 4 14 8.45 0.51 4 4 14 8.4 0.74 4 4 14 8.33 0.61 -5 -4 -14 16.11 0.79 -5 -4 -14 17.23 0.87 5 4 14 12.14 0.69 5 4 14 13.79 0.6 5 4 14 12.19 0.88 -6 -4 -14 5.26 0.42 -6 -4 -14 6.19 0.44 6 4 14 5.63 0.35 6 4 14 5.44 0.53 -7 -4 -14 1.32 0.2 -7 -4 -14 1.45 0.19 7 4 14 0.93 0.24 7 4 14 1.26 0.17 -2 5 14 0.71 0.16 -2 5 14 0.57 0.25 -1 5 14 3.11 0.28 -1 5 14 3.06 0.4 -1 5 14 3.48 0.31 0 5 14 106.64 5.47 0 5 14 115.31 4.94 0 5 14 129.91 5.85 -1 -5 -14 48.93 2.25 1 5 14 41.94 1.82 1 5 14 42.38 2.21 1 5 14 39.75 2.02 -2 -5 -14 137.01 6.04 2 5 14 115.88 5.71 2 5 14 113.54 4.79 2 5 14 110.7 5.3 -3 -5 -14 7.82 0.51 3 5 14 7.95 0.72 3 5 14 6.36 0.45 3 5 14 7.9 0.52 -4 -5 -14 0.78 0.19 4 5 14 0.12 0.38 4 5 14 0.43 0.18 4 5 14 0.76 0.23 -5 -5 -14 34.6 1.57 -5 -5 -14 32.4 1.33 5 5 14 26.43 1.2 5 5 14 26.32 1.5 -6 -5 -14 4.47 0.37 -6 -5 -14 4.25 0.38 6 5 14 3.01 0.51 -7 -5 -14 15.28 0.67 -1 6 14 14.19 0.76 -1 6 14 15.18 0.69 0 6 14 40.24 1.74 0 6 14 39.64 1.94 -1 -6 -14 19.38 1.05 1 6 14 19.05 0.88 1 6 14 18.34 0.99 -2 -6 -14 4.56 0.43 2 6 14 3.03 0.59 2 6 14 4.17 0.37 2 6 14 4.52 0.32 -3 -6 -14 55.86 2.53 3 6 14 43.43 2.12 3 6 14 44.28 1.91 -4 -6 -14 6.89 0.46 4 6 14 5.74 0.43 4 6 14 5.94 0.38 -5 -6 -14 10.62 0.59 -5 -6 -14 11.45 0.62 5 6 14 7.91 0.5 5 6 14 8.38 0.57 -6 -6 -14 0.53 0.19 -6 -6 -14 0.42 0.21 -7 -6 -14 22.57 0.9 0 7 14 0.25 0.11 0 7 14 0.28 0.19 1 7 14 0.47 0.15 1 7 14 0.18 0.14 2 7 14 2.69 0.29 2 7 14 2.64 0.25 -3 -7 -14 75.48 3.36 3 7 14 61.37 2.92 3 7 14 61.92 2.63 -4 -7 -14 0.77 0.19 4 7 14 0.72 0.17 4 7 14 0.5 0.15 -5 -7 -14 9.59 0.54 5 7 14 6.47 0.45 5 7 14 7.28 0.47 -6 -7 -14 0.2 0.18 -6 -7 -14 -0.06 0.21 3 8 14 87.95 4.22 3 8 14 93.39 3.81 4 8 14 11.74 0.62 4 8 14 10.73 0.55 1 -2 15 6.18 0.43 -1 -1 15 2.38 0.33 -1 -1 15 2.44 0.31 0 1 -15 53.3 2.39 0 -1 15 50.04 2.42 0 -1 15 44.99 2.14 -1 1 -15 0.44 0.23 -1 1 -15 0.69 0.26 1 -1 15 0.27 0.18 1 -1 15 0.5 0.23 -2 1 -15 4.24 0.34 2 -1 15 3.31 0.43 2 -1 15 3.1 0.37 2 -1 15 3.56 0.28 -3 1 -15 30.5 1.18 3 -1 15 27.76 1.05 3 -1 15 25.26 1.4 1 0 -15 14.13 0.73 -1 0 15 11.54 0.72 -1 0 15 12.37 0.63 -1 0 15 12.23 0.66 0 0 -15 4.86 0.39 0 0 15 4.73 0.41 0 0 15 4.23 0.42 0 0 15 3.97 0.34 -1 0 -15 25.76 1.21 -1 0 -15 24.1 1.04 1 0 15 20.61 1.05 1 0 15 21.05 1.18 -2 0 -15 32.47 1.52 -2 0 -15 32.28 1.28 2 0 15 25.75 1.42 -3 0 -15 21.71 1.12 -3 0 -15 23.75 0.94 3 0 15 18.77 1.11 3 0 15 20.25 0.81 -4 0 -15 0.97 0.18 4 0 15 0.25 0.22 4 0 15 0.33 0.15 1 -1 -15 13.63 0.72 -1 1 15 11.86 0.57 -1 1 15 10.5 0.66 -1 1 15 11.97 0.62 -1 1 15 11.63 0.72 0 -1 -15 0.32 0.2 0 1 15 0.31 0.15 0 1 15 0.51 0.14 0 1 15 0.61 0.22 -1 -1 -15 84.06 3.58 -1 -1 -15 75.83 2.94 1 1 15 71.32 3.51 1 1 15 69.28 2.92 1 1 15 64.64 3.19 -2 -1 -15 19.85 0.97 -2 -1 -15 18.48 0.83 2 1 15 15.32 0.95 2 1 15 15.17 0.73 -3 -1 -15 46.92 1.81 -3 -1 -15 48.3 2.17 3 1 15 39.4 1.68 3 1 15 39.33 2.06 3 1 15 37.07 1.48 -4 -1 -15 0.4 0.27 -4 -1 -15 0.41 0.17 4 1 15 0.12 0.2 4 1 15 0.1 0.15 -5 -1 -15 36.13 1.38 5 1 15 26.46 1.48 5 1 15 28.74 1.1 1 -2 -15 7.66 0.52 -1 2 15 6.73 0.51 -1 2 15 7.14 0.43 -1 2 15 7.18 0.4 0 -2 -15 14.91 0.8 0 2 15 13.45 0.66 0 2 15 13.93 0.85 0 2 15 13.07 0.72 -1 -2 -15 42.01 1.9 -1 -2 -15 39.77 1.6 1 2 15 34.07 1.65 1 2 15 34.42 1.5 1 2 15 33.59 1.85 -2 -2 -15 0.69 0.2 -2 -2 -15 1.37 0.22 2 2 15 1.15 0.25 2 2 15 0.77 0.16 2 2 15 0.46 0.26 -3 -2 -15 66.55 2.48 -3 -2 -15 66.98 3 3 2 15 56.78 2.31 3 2 15 50.34 2.79 -4 -2 -15 36.4 1.42 -4 -2 -15 36.76 1.7 4 2 15 29.85 1.63 4 2 15 29.61 1.31 -5 -2 -15 0.97 0.17 5 2 15 0.77 0.17 5 2 15 0.65 0.22 -6 -2 -15 19.88 0.8 6 2 15 15.6 0.88 6 2 15 15.07 0.63 -1 3 15 15.19 0.8 -1 3 15 14.97 0.73 -1 3 15 16.56 0.91 0 -3 -15 2.81 0.39 0 3 15 2.71 0.25 0 3 15 2.6 0.37 0 3 15 2.74 0.29 -1 -3 -15 26.83 1.29 1 3 15 23.59 1.33 1 3 15 23.92 1.06 1 3 15 22.03 1.16 -2 -3 -15 12.41 0.7 -2 -3 -15 13.05 0.62 2 3 15 10.14 0.62 2 3 15 11.72 0.56 2 3 15 10.05 0.76 -3 -3 -15 7.77 0.45 -3 -3 -15 7.23 0.49 3 3 15 6.79 0.58 3 3 15 5.84 0.38 -4 -3 -15 30.25 1.2 -4 -3 -15 30.25 1.43 4 3 15 23.7 1.38 4 3 15 25.02 1.1 -5 -3 -15 8.77 0.44 -5 -3 -15 7.84 0.53 5 3 15 6.69 0.53 -6 -3 -15 72.51 2.64 6 3 15 56.33 2.85 -1 4 15 1.2 0.23 -1 4 15 1.1 0.17 -1 4 15 1.44 0.22 0 4 15 51.07 2.22 0 4 15 53.7 2.66 0 4 15 51.13 2.46 -1 -4 -15 0.63 0.23 1 4 15 -0.02 0.14 1 4 15 -0.1 0.12 1 4 15 0.2 0.2 -2 -4 -15 5.61 0.43 -2 -4 -15 5.32 0.4 2 4 15 4.23 0.31 2 4 15 3.95 0.46 2 4 15 4.46 0.36 -3 -4 -15 41.56 1.92 3 4 15 35.1 1.79 3 4 15 34.1 1.44 3 4 15 28.9 1.58 -4 -4 -15 43.34 1.99 4 4 15 35.43 1.87 4 4 15 33.92 1.51 -5 -4 -15 26.85 1.27 5 4 15 20.43 1.16 -6 -4 -15 0.13 0.13 6 4 15 0.09 0.24 0 5 15 1.42 0.19 0 5 15 1.28 0.28 0 5 15 1.47 0.24 1 5 15 0.09 0.25 1 5 15 0.08 0.11 1 5 15 0.05 0.14 -2 -5 -15 19.88 0.99 2 5 15 17.49 1.02 2 5 15 17.58 0.81 2 5 15 16.88 0.89 -3 -5 -15 107.57 4.75 3 5 15 94.5 4.29 3 5 15 81.78 3.6 3 5 15 79.78 3.97 -4 -5 -15 18.82 0.94 4 5 15 14.13 0.89 4 5 15 13.6 0.66 -5 -5 -15 39.34 1.8 5 5 15 29.22 1.56 1 6 15 1.19 0.18 1 6 15 1.36 0.18 2 6 15 13.95 0.74 2 6 15 14.27 0.67 -3 -6 -15 37.11 1.71 3 6 15 29.89 1.44 3 6 15 29.52 1.3 -4 -6 -15 3.81 0.36 4 6 15 3.09 0.35 4 6 15 3.25 0.28 -5 -6 -15 1.66 0.31 1 2 16 1.47 0.26 1 2 16 1.82 0.2 -2 -2 -16 98.88 4.36 2 2 16 83.6 3.51 2 2 16 83.45 4.17 -3 -2 -16 47.5 1.76 3 2 16 39.52 2.04 -2 -3 -16 68.27 3.04 2 3 16 61.55 3.05 2 3 16 59.21 2.55 -3 -3 -16 69.18 3.18 -3 -3 -16 73.55 2.6 3 3 16 66.87 3.29 3 3 16 63.8 2.75 _iucr_refine_instructions_details ; TITL cu_daka1040_P-1 in P-1 #2 REM reset to P-1 #2 CELL 1.54178 9.3234 9.9427 13.0102 78.3045 78.5956 73.0672 ZERR 2 0.0009 0.001 0.0013 0.0027 0.0027 0.0027 LATT 1 SFAC C H N O S UNIT 52 54 6 4 2 L.S. 4 PLAN 20 SIZE 0.404 0.561 0.816 TEMP -173.15 LIST 4 BOND CONF HTAB fmap 2 acta OMIT 2 0 0 REM REM REM WGHT 0.044600 0.578800 FVAR 0.44720 S1 5 0.574964 0.110964 0.279012 11.00000 0.01585 0.01363 = 0.01669 -0.00138 -0.00586 -0.00501 O1 4 0.712787 0.063290 0.208473 11.00000 0.01979 0.02168 = 0.02202 -0.00865 -0.00676 -0.00066 O2 4 0.481998 0.013572 0.321581 11.00000 0.02749 0.01934 = 0.02841 0.00513 -0.01332 -0.01309 N1 3 0.510993 0.223990 0.461790 11.00000 0.01313 0.01783 = 0.01506 -0.00008 -0.00148 -0.00334 N2 3 0.724893 0.267091 0.479944 11.00000 0.01741 0.01447 = 0.01383 -0.00171 -0.00293 -0.00324 N3 3 0.899259 0.166847 0.335038 11.00000 0.01270 0.01170 = 0.01745 -0.00264 -0.00195 -0.00396 C1 1 0.754889 0.196690 0.395109 11.00000 0.01513 0.01063 = 0.01337 0.00001 -0.00369 -0.00294 C2 1 0.623037 0.167776 0.381459 11.00000 0.01441 0.01693 = 0.01363 -0.00191 -0.00256 -0.00463 C3 1 0.578214 0.281891 0.517119 11.00000 0.01809 0.01434 = 0.01353 -0.00004 -0.00255 -0.00260 C4 1 0.974700 0.015592 0.327714 11.00000 0.01559 0.01157 = 0.01521 -0.00099 -0.00339 -0.00316 AFIX 23 H4A 2 0.897382 -0.034513 0.327234 11.00000 -1.20000 H4B 2 1.025088 -0.028670 0.391100 11.00000 -1.20000 AFIX 0 C5 1 1.091350 -0.002509 0.228697 11.00000 0.01579 0.01067 = 0.01689 -0.00210 -0.00271 -0.00589 C6 1 1.238294 -0.086837 0.236507 11.00000 0.01765 0.01209 = 0.01848 -0.00191 -0.00513 -0.00462 AFIX 43 H6 2 1.265113 -0.132713 0.304131 11.00000 -1.20000 AFIX 0 C7 1 1.346306 -0.104503 0.146007 11.00000 0.01575 0.01622 = 0.02694 -0.00801 -0.00222 -0.00339 AFIX 43 H7 2 1.446621 -0.160918 0.152390 11.00000 -1.20000 AFIX 0 C8 1 1.307889 -0.040132 0.046899 11.00000 0.02141 0.02435 = 0.01961 -0.00887 0.00345 -0.01110 AFIX 43 H8 2 1.380978 -0.053285 -0.014930 11.00000 -1.20000 AFIX 0 C9 1 1.160951 0.044204 0.038595 11.00000 0.02549 0.02716 = 0.01534 -0.00076 -0.00443 -0.01163 AFIX 43 H9 2 1.134018 0.088642 -0.029259 11.00000 -1.20000 AFIX 0 C10 1 1.053595 0.063770 0.128778 11.00000 0.01687 0.02018 = 0.01908 -0.00107 -0.00531 -0.00510 AFIX 43 H10 2 0.954171 0.122466 0.122376 11.00000 -1.20000 AFIX 0 C11 1 1.001814 0.241337 0.356423 11.00000 0.01397 0.01568 = 0.01833 -0.00273 -0.00342 -0.00512 AFIX 23 H11A 2 1.105902 0.199184 0.322595 11.00000 -1.20000 H11B 2 1.002398 0.226258 0.433944 11.00000 -1.20000 AFIX 0 C12 1 0.959251 0.399699 0.316491 11.00000 0.01316 0.01584 = 0.01602 -0.00258 0.00198 -0.00485 C13 1 1.011174 0.489710 0.360622 11.00000 0.02020 0.01885 = 0.01957 -0.00487 -0.00115 -0.00601 AFIX 43 H13 2 1.068176 0.451489 0.417708 11.00000 -1.20000 AFIX 0 C14 1 0.980973 0.634596 0.322519 11.00000 0.02986 0.01808 = 0.02397 -0.00768 0.00333 -0.00977 AFIX 43 H14 2 1.019104 0.694201 0.352597 11.00000 -1.20000 AFIX 0 C15 1 0.895193 0.692500 0.240584 11.00000 0.03315 0.01528 = 0.02286 -0.00007 0.00451 -0.00615 AFIX 43 H15 2 0.872347 0.791860 0.215396 11.00000 -1.20000 AFIX 0 C16 1 0.843324 0.603590 0.196010 11.00000 0.02590 0.02317 = 0.01751 0.00209 -0.00118 -0.00397 AFIX 43 H16 2 0.784921 0.642361 0.139715 11.00000 -1.20000 AFIX 0 C17 1 0.875946 0.457982 0.232905 11.00000 0.01928 0.02043 = 0.01797 -0.00235 -0.00190 -0.00679 AFIX 43 H17 2 0.841127 0.398000 0.200826 11.00000 -1.20000 AFIX 0 C18 1 0.460996 0.266171 0.211709 11.00000 0.01462 0.01528 = 0.01342 -0.00130 -0.00127 -0.00475 C19 1 0.348434 0.252555 0.161889 11.00000 0.01773 0.01680 = 0.01747 -0.00147 -0.00310 -0.00774 AFIX 43 H19 2 0.328536 0.162612 0.167981 11.00000 -1.20000 AFIX 0 C20 1 0.265213 0.372165 0.102985 11.00000 0.01779 0.02306 = 0.01735 -0.00201 -0.00590 -0.00647 AFIX 43 H20 2 0.188185 0.363012 0.068809 11.00000 -1.20000 AFIX 0 C21 1 0.292231 0.505066 0.092958 11.00000 0.01791 0.01849 = 0.01471 -0.00054 -0.00003 -0.00318 C22 1 0.405908 0.515688 0.143976 11.00000 0.02649 0.01450 = 0.02806 -0.00127 -0.00675 -0.00793 AFIX 43 H22 2 0.425892 0.605561 0.138044 11.00000 -1.20000 AFIX 0 C23 1 0.490174 0.397976 0.203057 11.00000 0.02076 0.01841 = 0.02560 -0.00306 -0.00827 -0.00750 AFIX 43 H23 2 0.567136 0.407008 0.237358 11.00000 -1.20000 AFIX 0 C24 1 0.202548 0.634828 0.028798 11.00000 0.02531 0.02193 = 0.02148 0.00290 -0.00523 -0.00382 AFIX 137 H24A 2 0.121069 0.610614 0.005021 11.00000 -1.50000 H24B 2 0.269582 0.667911 -0.033085 11.00000 -1.50000 H24C 2 0.158679 0.710335 0.072740 11.00000 -1.50000 AFIX 0 C25 1 0.353174 0.216366 0.484111 11.00000 0.01356 0.03210 = 0.02160 -0.00010 -0.00107 -0.00658 AFIX 137 H25A 2 0.350159 0.116617 0.503786 11.00000 -1.50000 H25B 2 0.304386 0.258861 0.420736 11.00000 -1.50000 H25C 2 0.299307 0.268515 0.542757 11.00000 -1.50000 AFIX 0 C26 1 0.496785 0.352962 0.610528 11.00000 0.02343 0.02185 = 0.01684 -0.00451 0.00060 -0.00084 AFIX 137 H26A 2 0.461093 0.283451 0.667057 11.00000 -1.50000 H26B 2 0.409897 0.430229 0.589614 11.00000 -1.50000 H26C 2 0.565849 0.391915 0.636304 11.00000 -1.50000 AFIX 0 HKLF 4 REM cu_daka1040_P-1 in P-1 #2 REM R1 = 0.0365 for 4244 Fo > 4sig(Fo) and 0.0375 for all 4389 data REM 292 parameters refined using 0 restraints END WGHT 0.0446 0.5788 REM Instructions for potential hydrogen bonds HTAB C4 O1 REM Highest difference peak 0.448, deepest hole -0.466, 1-sigma level 0.049 Q1 1 0.6016 0.1449 0.3357 11.00000 0.05 0.45 Q2 1 0.6867 0.1986 0.3624 11.00000 0.05 0.28 Q3 1 0.9739 0.3220 0.3364 11.00000 0.05 0.27 Q4 1 0.5378 0.3156 0.5556 11.00000 0.05 0.26 Q5 1 1.0296 0.0016 0.2780 11.00000 0.05 0.26 Q6 1 1.0612 0.0023 0.1805 11.00000 0.05 0.25 Q7 1 0.5641 0.1792 0.4175 11.00000 0.05 0.24 Q8 1 1.0912 0.0558 0.1820 11.00000 0.05 0.24 Q9 1 0.5039 0.2047 0.2551 11.00000 0.05 0.24 Q10 1 0.4925 0.0731 0.3353 11.00000 0.05 0.23 Q11 1 0.5054 0.3257 0.1851 11.00000 0.05 0.23 Q12 1 0.8930 0.5178 0.1924 11.00000 0.05 0.23 Q13 1 0.9324 0.0950 0.3311 11.00000 0.05 0.23 Q14 1 0.2882 0.4408 0.1034 11.00000 0.05 0.22 Q15 1 0.3984 0.2608 0.1972 11.00000 0.05 0.22 Q16 1 0.8346 0.6562 0.2351 11.00000 0.05 0.22 Q17 1 0.8535 0.5339 0.2178 11.00000 0.05 0.21 Q18 1 0.6604 0.1387 0.2240 11.00000 0.05 0.20 Q19 1 0.3636 0.5027 0.1087 11.00000 0.05 0.20 Q20 1 1.1229 0.0908 0.0834 11.00000 0.05 0.20 REM The information below was added by Olex2. REM REM R1 = 0.0365 for 4244 Fo > 4sig(Fo) and 0.0375 for all 17437 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.45, deepest hole -0.47 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0375 REM R1_gt = 0.0365 REM wR_ref = 0.0947 REM GOOF = 1.069 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 17437 REM Reflections_gt = 4244 REM Parameters = n/a REM Hole = -0.47 REM Peak = 0.45 REM Flack = n/a ;