data_chsu242lt_0m _audit_creation_date 2015-06-15 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _shelxl_version_number 2013-3 loop_ _publ_contact_author_name _publ_contact_author_address 'Chiara Sulpizio,' ; University of Vienna Faculty of Chemistry Institut of Biophysical chemistry Althanstrasse 14 Vienna 1090 Austria ; 'Alexander Roller' ; University of Vienna Faculty of Chemistry X-ray Structure Analysis Centre Waehringerstrasse 42 Vienna 1090 Austria ; 'Gerald Giester' ; University of Vienna Faculty of Earth Sciences, Geography and Astronomy Institut fur Mineralogie und Kristallographie Althanstrasse 14 Vienna 1090 Austria ; 'Annette Rompel' ; University of Vienna Faculty of Chemistry Institut of Biophysical chemistry Althanstrasse 14 Vienna 1090 Austria ; _publ_requested_journal 'European Journal of Medicinal Chemistry' _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. ; _chemical_name_common ? _chemical_name_systematic ; (E)-1-(2-aminophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one ; _chemical_formula_moiety 'C15 H13 N O2' _chemical_formula_sum 'C15 H13 N O2' _chemical_formula_weight 239.26 _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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.877(4) _cell_length_b 16.644(3) _cell_length_c 19.387(4) _cell_angle_alpha 90 _cell_angle_beta 91.781(10) _cell_angle_gamma 90 _cell_volume 6088(2) _cell_formula_units_Z 20 _cell_measurement_reflns_used 9997 _cell_measurement_temperature 200.00 _cell_measurement_theta_max 28.335 _cell_measurement_theta_min 2.333 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.087 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.7457 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/4' _exptl_crystal_colour 'clear yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2520 _exptl_crystal_preparation ? _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0638 _diffrn_reflns_av_unetI/netI 0.0453 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 126774 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.439 _diffrn_reflns_theta_min 1.079 _diffrn_ambient_temperature 200.00 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Nonius Kappa CCD single-crystal four-circle' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_special_details ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 8761 _reflns_number_total 15117 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _refine_diff_density_max 0.427 _refine_diff_density_min -0.267 _refine_diff_density_rms 0.040 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 816 _refine_ls_number_reflns 15117 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1182 _refine_ls_R_factor_gt 0.0579 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+2.5096P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1314 _refine_ls_wR_factor_ref 0.1596 _refine_special_details ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups At 1.5 times of: All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C2C(H2C), C3C(H3C), C4C(H4CA), C5C(H5C), C10C(H10C), C11C(H11C), C13C(H13C), C14C(H14C), C16C(H16C), C17C(H17C), C2B(H2B), C3B(H3B), C4B(H4BA), C5B(H5B), C10B(H10B), C11B(H11B), C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B), C2A(H2A), C3A(H3A), C4A(H4AA), C5A(H5A), C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A), C2D(H2D), C3D(H3D), C4D(H4DA), C5D(H5D), C10D(H10D), C11D(H11D), C13D(H13D), C14D(H14D), C16D(H16D), C17D(H17D), C2E(H2E), C3E(H3E), C4E(H4EA), C5E(H5E), C10E(H10E), C11E(H11E), C13E(H13E), C14E(H14E), C16E(H16E), C17E(H17E) 2.b X=CH2 refined with riding coordinates: N1C(H1CA,H1CB), N1B(H1BA,H1BB), N1A(H1AA,H1AB), N1D(H1DA,H1DB), N1E(H1EA,H1EB) 2.c Idealised tetrahedral OH refined as rotating group: O4C(H4C), O4B(H4B), O4A(H4A), O4D(H4D), O4E(H4E) ; _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 O3C O 0.14633(9) 0.07339(10) 0.49936(9) 0.0604(4) Uani 1 1 d . . . . . O4C O 0.57159(9) 0.01984(10) 0.61710(9) 0.0650(5) Uani 1 1 d . . . . . H4C H 0.5751 -0.0134 0.6496 0.097 Uiso 1 1 calc GR . . . . N1C N 0.03675(11) 0.12565(12) 0.42619(11) 0.0640(6) Uani 1 1 d . . . . . H1CA H -0.0086 0.1303 0.4150 0.077 Uiso 1 1 calc R . . . . H1CB H 0.0507 0.0918 0.4587 0.077 Uiso 1 1 calc R . . . . C1C C 0.15896(11) 0.16416(11) 0.40775(10) 0.0405(5) Uani 1 1 d . . . . . C2C C 0.20362(13) 0.20938(13) 0.36641(11) 0.0526(6) Uani 1 1 d . . . . . H2C H 0.2534 0.2048 0.3739 0.063 Uiso 1 1 calc R . . . . C3C C 0.17831(15) 0.26000(15) 0.31556(13) 0.0650(7) Uani 1 1 d . . . . . H3C H 0.2101 0.2895 0.2882 0.078 Uiso 1 1 calc R . . . . C4C C 0.10594(16) 0.26762(15) 0.30453(13) 0.0651(7) Uani 1 1 d . . . . . H4CA H 0.0880 0.3040 0.2705 0.078 Uiso 1 1 calc R . . . . C5C C 0.06050(14) 0.22404(13) 0.34152(13) 0.0569(6) Uani 1 1 d . . . . . H5C H 0.0110 0.2296 0.3324 0.068 Uiso 1 1 calc R . . . . C6C C 0.08471(12) 0.17020(12) 0.39357(12) 0.0467(5) Uani 1 1 d . . . . . C9C C 0.18704(11) 0.11531(11) 0.46490(11) 0.0421(5) Uani 1 1 d . . . . . C10C C 0.26322(11) 0.11353(11) 0.48284(11) 0.0429(5) Uani 1 1 d . . . . . H10C H 0.2957 0.1372 0.4524 0.052 Uiso 1 1 calc R . . . . C11C C 0.28779(12) 0.07921(12) 0.54132(11) 0.0439(5) Uani 1 1 d . . . . . H11C H 0.2533 0.0583 0.5711 0.053 Uiso 1 1 calc R . . . . C12C C 0.36138(11) 0.07040(11) 0.56431(10) 0.0419(5) Uani 1 1 d . . . . . C13C C 0.37907(13) 0.01962(12) 0.62014(11) 0.0483(5) Uani 1 1 d . . . . . H13C H 0.3421 -0.0035 0.6457 0.058 Uiso 1 1 calc R . . . . C14C C 0.44748(13) 0.00246(13) 0.63884(11) 0.0498(6) Uani 1 1 d . . . . . H14C H 0.4577 -0.0330 0.6762 0.060 Uiso 1 1 calc R . . . . C15C C 0.50162(12) 0.03669(12) 0.60345(12) 0.0501(6) Uani 1 1 d . . . . . C16C C 0.48615(13) 0.09106(14) 0.55029(14) 0.0620(7) Uani 1 1 d . . . . . H16C H 0.5235 0.1173 0.5275 0.074 Uiso 1 1 calc R . . . . C17C C 0.41705(12) 0.10663(13) 0.53100(13) 0.0538(6) Uani 1 1 d . . . . . H17C H 0.4071 0.1429 0.4941 0.065 Uiso 1 1 calc R . . . . O3B O 0.29022(9) 0.42230(8) 0.69315(8) 0.0568(4) Uani 1 1 d . . . . . O4B O 0.39729(9) 0.90411(8) 0.77978(8) 0.0525(4) Uani 1 1 d . . . . . H4B H 0.4333 0.9065 0.8062 0.079 Uiso 1 1 calc GR . . . . N1B N 0.21914(11) 0.30871(11) 0.62731(12) 0.0650(6) Uani 1 1 d . . . . . H1BA H 0.2056 0.2589 0.6192 0.078 Uiso 1 1 calc R . . . . H1BB H 0.2450 0.3201 0.6646 0.078 Uiso 1 1 calc R . . . . C1B C 0.22099(10) 0.44907(12) 0.59255(10) 0.0377(4) Uani 1 1 d . . . . . C2B C 0.19874(11) 0.50565(13) 0.54238(11) 0.0445(5) Uani 1 1 d . . . . . H2B H 0.2119 0.5603 0.5485 0.053 Uiso 1 1 calc R . . . . C3B C 0.15854(12) 0.48437(16) 0.48474(12) 0.0578(6) Uani 1 1 d . . . . . H3B H 0.1444 0.5236 0.4515 0.069 Uiso 1 1 calc R . . . . C4B C 0.13907(13) 0.40432(18) 0.47609(14) 0.0661(7) Uani 1 1 d . . . . . H4BA H 0.1116 0.3889 0.4364 0.079 Uiso 1 1 calc R . . . . C5B C 0.15872(12) 0.34783(16) 0.52342(14) 0.0590(7) Uani 1 1 d . . . . . H5B H 0.1442 0.2937 0.5165 0.071 Uiso 1 1 calc R . . . . C6B C 0.20021(11) 0.36767(13) 0.58264(12) 0.0467(5) Uani 1 1 d . . . . . C9B C 0.26539(10) 0.47347(11) 0.65239(10) 0.0385(5) Uani 1 1 d . . . . . C10B C 0.28070(11) 0.55875(11) 0.66485(10) 0.0380(4) Uani 1 1 d . . . . . H10B H 0.2585 0.5971 0.6350 0.046 Uiso 1 1 calc R . . . . C11B C 0.32339(11) 0.58545(11) 0.71499(10) 0.0402(5) Uani 1 1 d . . . . . H11B H 0.3446 0.5455 0.7439 0.048 Uiso 1 1 calc R . . . . C12B C 0.34217(10) 0.66806(11) 0.73173(9) 0.0333(4) Uani 1 1 d . . . . . C13B C 0.39101(12) 0.68495(12) 0.78506(11) 0.0499(6) Uani 1 1 d . . . . . H13B H 0.4115 0.6417 0.8107 0.060 Uiso 1 1 calc R . . . . C14B C 0.41060(12) 0.76245(12) 0.80192(10) 0.0446(5) Uani 1 1 d . . . . . H14B H 0.4440 0.7720 0.8387 0.054 Uiso 1 1 calc R . . . . C15B C 0.38182(11) 0.82566(11) 0.76546(10) 0.0371(4) Uani 1 1 d . . . . . C16B C 0.33287(12) 0.81069(12) 0.71236(11) 0.0473(5) Uani 1 1 d . . . . . H16B H 0.3126 0.8542 0.6869 0.057 Uiso 1 1 calc R . . . . C17B C 0.31341(11) 0.73316(11) 0.69630(10) 0.0415(5) Uani 1 1 d . . . . . H17B H 0.2794 0.7240 0.6600 0.050 Uiso 1 1 calc R . . . . O3A O 0.51626(9) 0.57714(9) 0.35779(9) 0.0627(5) Uani 1 1 d . . . . . O4A O 0.38754(10) 0.09765(8) 0.29242(9) 0.0629(5) Uani 1 1 d . . . . . H4A H 0.3565 0.0949 0.2605 0.094 Uiso 1 1 calc GR . . . . N1A N 0.59215(13) 0.68826(12) 0.42104(12) 0.0777(7) Uani 1 1 d . . . . . H1AA H 0.6085 0.7373 0.4275 0.093 Uiso 1 1 calc R . . . . H1AB H 0.5632 0.6778 0.3857 0.093 Uiso 1 1 calc R . . . . C1A C 0.58695(10) 0.54851(12) 0.45727(11) 0.0399(5) Uani 1 1 d . . . . . C2A C 0.60924(11) 0.49217(13) 0.50734(11) 0.0461(5) Uani 1 1 d . . . . . H2A H 0.5932 0.4383 0.5030 0.055 Uiso 1 1 calc R . . . . C3A C 0.65319(12) 0.51203(15) 0.56216(12) 0.0550(6) Uani 1 1 d . . . . . H3A H 0.6667 0.4727 0.5956 0.066 Uiso 1 1 calc R . . . . C4A C 0.67782(12) 0.59043(17) 0.56820(13) 0.0597(7) Uani 1 1 d . . . . . H4AA H 0.7091 0.6045 0.6056 0.072 Uiso 1 1 calc R . . . . C5A C 0.65772(13) 0.64665(16) 0.52164(13) 0.0592(6) Uani 1 1 d . . . . . H5A H 0.6753 0.6999 0.5269 0.071 Uiso 1 1 calc R . . . . C6A C 0.61149(12) 0.62893(13) 0.46544(12) 0.0506(5) Uani 1 1 d . . . . . C9A C 0.54026(11) 0.52573(12) 0.39868(11) 0.0413(5) Uani 1 1 d . . . . . C10A C 0.52143(11) 0.44110(12) 0.38780(11) 0.0419(5) Uani 1 1 d . . . . . H10A H 0.5398 0.4027 0.4199 0.050 Uiso 1 1 calc R . . . . C11A C 0.48042(11) 0.41487(12) 0.33601(11) 0.0440(5) Uani 1 1 d . . . . . H11A H 0.4641 0.4539 0.3035 0.053 Uiso 1 1 calc R . . . . C12A C 0.45755(10) 0.33234(11) 0.32353(10) 0.0381(4) Uani 1 1 d . . . . . C13A C 0.41078(12) 0.31413(12) 0.26903(11) 0.0489(6) Uani 1 1 d . . . . . H13A H 0.3950 0.3560 0.2390 0.059 Uiso 1 1 calc R . . . . C14A C 0.38650(12) 0.23687(12) 0.25723(11) 0.0496(6) Uani 1 1 d . . . . . H14A H 0.3544 0.2261 0.2197 0.060 Uiso 1 1 calc R . . . . C15A C 0.40921(11) 0.17548(12) 0.30026(11) 0.0435(5) Uani 1 1 d . . . . . C16A C 0.45618(12) 0.19214(12) 0.35470(11) 0.0492(6) Uani 1 1 d . . . . . H16A H 0.4726 0.1500 0.3841 0.059 Uiso 1 1 calc R . . . . C17A C 0.47906(11) 0.26950(12) 0.36637(11) 0.0453(5) Uani 1 1 d . . . . . H17A H 0.5103 0.2802 0.4046 0.054 Uiso 1 1 calc R . . . . O3D O -0.00834(9) 0.81163(9) 0.38312(8) 0.0570(4) Uani 1 1 d . . . . . O4D O -0.08553(10) 0.32996(8) 0.27083(8) 0.0615(5) Uani 1 1 d . . . . . H4D H -0.1163 0.3268 0.2387 0.092 Uiso 1 1 calc GR . . . . N1D N 0.07806(10) 0.92026(10) 0.44031(11) 0.0574(5) Uani 1 1 d . . . . . H1DA H 0.0932 0.9694 0.4488 0.069 Uiso 1 1 calc R . . . . H1DB H 0.0497 0.9108 0.4043 0.069 Uiso 1 1 calc R . . . . C1D C 0.07446(10) 0.77895(11) 0.47270(10) 0.0373(4) Uani 1 1 d . . . . . C2D C 0.09701(11) 0.72080(12) 0.52108(10) 0.0438(5) Uani 1 1 d . . . . . H2D H 0.0818 0.6668 0.5147 0.053 Uiso 1 1 calc R . . . . C3D C 0.13988(12) 0.73892(14) 0.57685(11) 0.0509(6) Uani 1 1 d . . . . . H3D H 0.1536 0.6984 0.6091 0.061 Uiso 1 1 calc R . . . . C4D C 0.16321(12) 0.81783(14) 0.58577(11) 0.0512(6) Uani 1 1 d . . . . . H4DA H 0.1931 0.8311 0.6244 0.061 Uiso 1 1 calc R . . . . C5D C 0.14377(11) 0.87590(13) 0.53995(11) 0.0476(5) Uani 1 1 d . . . . . H5D H 0.1611 0.9290 0.5466 0.057 Uiso 1 1 calc R . . . . C6D C 0.09834(11) 0.85924(12) 0.48263(11) 0.0415(5) Uani 1 1 d . . . . . C9D C 0.02368(10) 0.75832(12) 0.41631(10) 0.0395(5) Uani 1 1 d . . . . . C10D C 0.01130(11) 0.67385(12) 0.39932(11) 0.0427(5) Uani 1 1 d . . . . . H10D H 0.0378 0.6344 0.4244 0.051 Uiso 1 1 calc R . . . . C11D C -0.03497(11) 0.64910(12) 0.35078(10) 0.0397(5) Uani 1 1 d . . . . . H11D H -0.0610 0.6896 0.3265 0.048 Uiso 1 1 calc R . . . . C12D C -0.04981(10) 0.56644(11) 0.33114(10) 0.0371(4) Uani 1 1 d . . . . . C13D C -0.09398(11) 0.54928(12) 0.27405(10) 0.0409(5) Uani 1 1 d . . . . . H13D H -0.1157 0.5924 0.2492 0.049 Uiso 1 1 calc R . . . . C14D C -0.10703(11) 0.47153(12) 0.25273(10) 0.0429(5) Uani 1 1 d . . . . . H14D H -0.1372 0.4616 0.2135 0.051 Uiso 1 1 calc R . . . . C15D C -0.07599(12) 0.40786(12) 0.28864(10) 0.0430(5) Uani 1 1 d . . . . . C16D C -0.03283(12) 0.42366(12) 0.34646(11) 0.0500(6) Uani 1 1 d . . . . . H16D H -0.0120 0.3804 0.3718 0.060 Uiso 1 1 calc R . . . . C17D C -0.02015(11) 0.50099(12) 0.36699(11) 0.0448(5) Uani 1 1 d . . . . . H17D H 0.0095 0.5106 0.4066 0.054 Uiso 1 1 calc R . . . . O3E O 0.17784(8) 0.80836(8) 0.33447(7) 0.0493(4) Uani 1 1 d . . . . . O4E O 0.14350(8) 0.35062(8) 0.15238(8) 0.0516(4) Uani 1 1 d . . . . . H4E H 0.1015 0.3409 0.1393 0.077 Uiso 1 1 calc GR . . . . N1E N 0.26151(11) 0.91649(10) 0.39738(10) 0.0554(5) Uani 1 1 d . . . . . H1EA H 0.2768 0.9651 0.4078 0.067 Uiso 1 1 calc R . . . . H1EB H 0.2315 0.9094 0.3623 0.067 Uiso 1 1 calc R . . . . C1E C 0.26281(10) 0.77277(11) 0.42048(9) 0.0351(4) Uani 1 1 d . . . . . C2E C 0.28921(11) 0.71076(12) 0.46356(10) 0.0414(5) Uani 1 1 d . . . . . H2E H 0.2751 0.6570 0.4542 0.050 Uiso 1 1 calc R . . . . C3E C 0.33459(12) 0.72564(14) 0.51854(11) 0.0508(6) Uani 1 1 d . . . . . H3E H 0.3511 0.6829 0.5473 0.061 Uiso 1 1 calc R . . . . C4E C 0.35604(12) 0.80412(14) 0.53162(12) 0.0530(6) Uani 1 1 d . . . . . H4EA H 0.3879 0.8150 0.5694 0.064 Uiso 1 1 calc R . . . . C5E C 0.33208(11) 0.86556(13) 0.49107(11) 0.0465(5) Uani 1 1 d . . . . . H5E H 0.3481 0.9186 0.5006 0.056 Uiso 1 1 calc R . . . . C6E C 0.28426(11) 0.85255(12) 0.43545(10) 0.0402(5) Uani 1 1 d . . . . . C9E C 0.21438(10) 0.75458(11) 0.36214(10) 0.0360(4) Uani 1 1 d . . . . . C10E C 0.21122(11) 0.67196(12) 0.33519(10) 0.0402(5) Uani 1 1 d . . . . . H10E H 0.2467 0.6348 0.3502 0.048 Uiso 1 1 calc R . . . . C11E C 0.16084(11) 0.64712(11) 0.29070(10) 0.0388(5) Uani 1 1 d . . . . . H11E H 0.1233 0.6837 0.2806 0.047 Uiso 1 1 calc R . . . . C12E C 0.15711(11) 0.56949(11) 0.25572(10) 0.0369(4) Uani 1 1 d . . . . . C13E C 0.09517(11) 0.54764(12) 0.21949(11) 0.0423(5) Uani 1 1 d . . . . . H13E H 0.0560 0.5835 0.2186 0.051 Uiso 1 1 calc R . . . . C14E C 0.08916(11) 0.47562(12) 0.18504(11) 0.0445(5) Uani 1 1 d . . . . . H14E H 0.0461 0.4619 0.1613 0.053 Uiso 1 1 calc R . . . . C15E C 0.14635(11) 0.42304(11) 0.18513(10) 0.0401(5) Uani 1 1 d . . . . . C16E C 0.20906(12) 0.44423(12) 0.21955(11) 0.0456(5) Uani 1 1 d . . . . . H16E H 0.2486 0.4090 0.2189 0.055 Uiso 1 1 calc R . . . . C17E C 0.21427(11) 0.51605(12) 0.25462(11) 0.0438(5) Uani 1 1 d . . . . . H17E H 0.2574 0.5295 0.2784 0.053 Uiso 1 1 calc R . . . . 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 O3C 0.0560(10) 0.0594(10) 0.0655(11) 0.0146(8) -0.0039(8) -0.0118(8) O4C 0.0601(11) 0.0518(10) 0.0814(13) 0.0125(8) -0.0231(9) -0.0056(8) N1C 0.0454(12) 0.0703(14) 0.0766(14) 0.0097(11) 0.0053(11) 0.0043(10) C1C 0.0453(12) 0.0319(10) 0.0441(11) -0.0055(8) -0.0040(9) -0.0017(9) C2C 0.0578(15) 0.0506(13) 0.0491(13) 0.0036(10) -0.0043(11) -0.0048(11) C3C 0.077(2) 0.0625(16) 0.0550(15) 0.0155(12) -0.0032(13) -0.0051(14) C4C 0.088(2) 0.0521(14) 0.0540(15) 0.0028(12) -0.0124(14) 0.0069(14) C5C 0.0592(16) 0.0459(13) 0.0646(15) -0.0116(12) -0.0165(13) 0.0121(11) C6C 0.0483(13) 0.0371(11) 0.0547(13) -0.0101(10) 0.0013(11) 0.0007(10) C9C 0.0477(13) 0.0319(10) 0.0469(12) -0.0015(9) 0.0025(10) -0.0048(9) C10C 0.0452(12) 0.0341(10) 0.0493(12) 0.0017(9) -0.0019(10) -0.0041(9) C11C 0.0480(13) 0.0365(10) 0.0471(12) -0.0048(9) -0.0007(10) -0.0027(9) C12C 0.0509(13) 0.0318(10) 0.0424(11) -0.0039(9) -0.0056(10) -0.0031(9) C13C 0.0601(15) 0.0408(12) 0.0441(12) -0.0023(9) 0.0011(11) 0.0005(10) C14C 0.0692(16) 0.0403(11) 0.0391(12) 0.0005(9) -0.0089(11) 0.0035(11) C15C 0.0519(14) 0.0368(11) 0.0602(14) -0.0023(10) -0.0224(12) -0.0001(10) C16C 0.0473(14) 0.0555(14) 0.0827(18) 0.0222(13) -0.0092(13) -0.0095(11) C17C 0.0525(14) 0.0445(12) 0.0637(15) 0.0170(11) -0.0084(12) -0.0043(11) O3B 0.0681(11) 0.0328(7) 0.0676(10) 0.0055(7) -0.0309(9) -0.0033(7) O4B 0.0649(11) 0.0308(7) 0.0601(10) -0.0063(7) -0.0230(8) -0.0035(7) N1B 0.0669(14) 0.0352(10) 0.0918(16) -0.0064(10) -0.0160(12) -0.0129(9) C1B 0.0307(10) 0.0383(10) 0.0437(11) -0.0071(9) -0.0033(9) -0.0017(8) C2B 0.0386(12) 0.0497(12) 0.0447(12) -0.0065(10) -0.0072(9) 0.0004(10) C3B 0.0484(14) 0.0784(17) 0.0457(13) -0.0109(12) -0.0133(11) 0.0065(12) C4B 0.0430(14) 0.095(2) 0.0598(16) -0.0338(15) -0.0125(12) -0.0019(13) C5B 0.0425(14) 0.0605(15) 0.0737(17) -0.0311(13) -0.0028(12) -0.0098(11) C6B 0.0367(12) 0.0435(12) 0.0598(14) -0.0144(10) -0.0018(10) -0.0039(9) C9B 0.0357(11) 0.0332(10) 0.0462(12) -0.0012(9) -0.0050(9) -0.0021(8) C10B 0.0414(11) 0.0316(10) 0.0405(11) 0.0005(8) -0.0086(9) -0.0008(8) C11B 0.0453(12) 0.0301(10) 0.0443(11) 0.0032(8) -0.0122(9) -0.0017(9) C12B 0.0361(11) 0.0311(9) 0.0325(10) -0.0002(7) -0.0032(8) -0.0031(8) C13B 0.0627(15) 0.0347(11) 0.0507(13) 0.0064(9) -0.0251(11) -0.0047(10) C14B 0.0533(13) 0.0384(11) 0.0408(11) 0.0019(9) -0.0207(10) -0.0070(9) C15B 0.0399(11) 0.0341(10) 0.0370(10) -0.0049(8) -0.0022(9) -0.0038(8) C16B 0.0551(14) 0.0336(10) 0.0517(13) 0.0011(9) -0.0218(11) 0.0016(9) C17B 0.0433(12) 0.0372(10) 0.0427(11) -0.0028(9) -0.0163(9) -0.0018(9) O3A 0.0673(11) 0.0410(8) 0.0777(11) 0.0105(8) -0.0312(9) -0.0045(8) O4A 0.0839(13) 0.0350(8) 0.0672(11) 0.0033(7) -0.0408(9) -0.0063(8) N1A 0.1037(19) 0.0395(11) 0.0884(16) 0.0020(11) -0.0232(14) -0.0208(11) C1A 0.0320(11) 0.0395(11) 0.0480(12) -0.0076(9) -0.0007(9) 0.0008(8) C2A 0.0415(12) 0.0464(12) 0.0499(13) -0.0086(10) -0.0045(10) 0.0071(10) C3A 0.0492(14) 0.0678(16) 0.0474(13) -0.0102(11) -0.0080(11) 0.0113(12) C4A 0.0437(14) 0.0830(18) 0.0521(14) -0.0279(13) -0.0029(11) -0.0040(13) C5A 0.0532(15) 0.0620(15) 0.0626(15) -0.0225(13) 0.0024(12) -0.0161(12) C6A 0.0483(14) 0.0456(12) 0.0576(14) -0.0094(11) -0.0001(11) -0.0049(10) C9A 0.0356(11) 0.0353(10) 0.0526(12) -0.0005(9) -0.0061(10) 0.0016(9) C10A 0.0398(12) 0.0352(10) 0.0501(12) -0.0005(9) -0.0095(10) 0.0016(9) C11A 0.0476(13) 0.0371(11) 0.0466(12) 0.0022(9) -0.0094(10) 0.0012(9) C12A 0.0370(11) 0.0353(10) 0.0416(11) -0.0013(8) -0.0065(9) 0.0033(8) C13A 0.0576(14) 0.0394(11) 0.0483(12) 0.0062(9) -0.0214(11) -0.0013(10) C14A 0.0603(15) 0.0420(12) 0.0449(12) 0.0021(9) -0.0242(11) -0.0056(10) C15A 0.0494(13) 0.0341(10) 0.0463(12) -0.0021(9) -0.0122(10) -0.0001(9) C16A 0.0616(15) 0.0366(11) 0.0478(12) 0.0038(9) -0.0220(11) 0.0028(10) C17A 0.0490(13) 0.0390(11) 0.0467(12) -0.0046(9) -0.0195(10) 0.0030(9) O3D 0.0601(10) 0.0382(8) 0.0707(11) 0.0038(7) -0.0281(8) 0.0013(7) O4D 0.0920(13) 0.0346(8) 0.0555(10) -0.0014(7) -0.0356(9) -0.0028(8) N1D 0.0616(13) 0.0352(10) 0.0741(13) 0.0001(9) -0.0184(11) -0.0078(9) C1D 0.0314(10) 0.0366(10) 0.0435(11) -0.0033(9) -0.0017(9) 0.0005(8) C2D 0.0474(13) 0.0395(11) 0.0441(12) -0.0009(9) -0.0051(10) 0.0007(9) C3D 0.0529(14) 0.0549(13) 0.0442(12) 0.0010(10) -0.0094(11) 0.0046(11) C4D 0.0438(13) 0.0649(15) 0.0442(12) -0.0113(11) -0.0088(10) 0.0019(11) C5D 0.0397(12) 0.0457(12) 0.0570(14) -0.0119(10) -0.0041(10) -0.0054(10) C6D 0.0349(11) 0.0411(11) 0.0483(12) -0.0033(9) -0.0013(9) 0.0008(9) C9D 0.0345(11) 0.0384(11) 0.0453(11) -0.0002(9) -0.0039(9) 0.0002(9) C10D 0.0409(12) 0.0354(10) 0.0508(12) -0.0004(9) -0.0106(10) 0.0007(9) C11D 0.0382(11) 0.0372(10) 0.0433(11) 0.0006(9) -0.0055(9) 0.0015(9) C12D 0.0335(11) 0.0383(10) 0.0391(10) 0.0005(8) -0.0037(8) -0.0012(8) C13D 0.0412(12) 0.0397(11) 0.0411(11) 0.0048(9) -0.0097(9) -0.0004(9) C14D 0.0472(13) 0.0432(11) 0.0374(11) 0.0017(9) -0.0134(9) -0.0046(9) C15D 0.0519(13) 0.0370(11) 0.0391(11) 0.0004(9) -0.0109(10) -0.0042(9) C16D 0.0631(15) 0.0378(11) 0.0477(12) 0.0026(9) -0.0215(11) 0.0021(10) C17D 0.0492(13) 0.0414(11) 0.0426(12) 0.0007(9) -0.0169(10) -0.0027(10) O3E 0.0607(10) 0.0411(8) 0.0451(8) -0.0047(6) -0.0179(7) 0.0083(7) O4E 0.0557(10) 0.0342(7) 0.0640(10) -0.0121(7) -0.0098(8) 0.0016(7) N1E 0.0684(13) 0.0330(9) 0.0635(12) -0.0048(8) -0.0205(10) -0.0002(9) C1E 0.0366(11) 0.0360(10) 0.0328(10) -0.0048(8) 0.0003(8) 0.0018(8) C2E 0.0455(12) 0.0380(10) 0.0404(11) -0.0031(9) -0.0031(9) 0.0028(9) C3E 0.0533(14) 0.0525(13) 0.0457(12) -0.0017(10) -0.0130(11) 0.0108(11) C4E 0.0449(13) 0.0617(15) 0.0513(13) -0.0137(11) -0.0154(11) 0.0062(11) C5E 0.0425(12) 0.0442(12) 0.0521(13) -0.0132(10) -0.0071(10) -0.0020(10) C6E 0.0403(12) 0.0370(10) 0.0432(11) -0.0068(9) -0.0013(9) 0.0033(9) C9E 0.0394(11) 0.0359(10) 0.0328(10) -0.0025(8) -0.0005(8) 0.0008(9) C10E 0.0450(12) 0.0378(10) 0.0373(10) -0.0033(8) -0.0042(9) 0.0038(9) C11E 0.0411(12) 0.0370(10) 0.0382(11) -0.0005(8) -0.0016(9) 0.0013(9) C12E 0.0411(11) 0.0333(10) 0.0362(10) -0.0007(8) -0.0026(9) -0.0007(8) C13E 0.0389(12) 0.0380(11) 0.0497(12) -0.0032(9) -0.0056(10) 0.0037(9) C14E 0.0407(12) 0.0389(11) 0.0532(13) -0.0054(9) -0.0105(10) -0.0009(9) C15E 0.0476(12) 0.0312(10) 0.0413(11) -0.0027(8) -0.0022(9) -0.0026(9) C16E 0.0441(13) 0.0370(11) 0.0551(13) -0.0026(9) -0.0065(10) 0.0047(9) C17E 0.0416(12) 0.0391(11) 0.0498(12) -0.0026(9) -0.0126(10) -0.0003(9) _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 O3C C9C 1.247(2) . ? O4C C15C 1.368(3) . ? N1C C6C 1.343(3) . ? C1C C2C 1.401(3) . ? C1C C6C 1.424(3) . ? C1C C9C 1.461(3) . ? C2C C3C 1.371(3) . ? C3C C4C 1.382(4) . ? C4C C5C 1.347(4) . ? C5C C6C 1.415(3) . ? C9C C10C 1.469(3) . ? C10C C11C 1.339(3) . ? C11C C12C 1.453(3) . ? C12C C13C 1.405(3) . ? C12C C17C 1.388(3) . ? C13C C14C 1.361(3) . ? C14C C15C 1.372(3) . ? C15C C16C 1.396(3) . ? C16C C17C 1.370(3) . ? O3B C9B 1.244(2) . ? O4B C15B 1.365(2) . ? N1B C6B 1.349(3) . ? C1B C2B 1.409(3) . ? C1B C6B 1.422(3) . ? C1B C9B 1.467(3) . ? C2B C3B 1.377(3) . ? C3B C4B 1.391(4) . ? C4B C5B 1.357(4) . ? C5B C6B 1.409(3) . ? C9B C10B 1.467(3) . ? C10B C11B 1.320(3) . ? C11B C12B 1.454(3) . ? C12B C13B 1.393(3) . ? C12B C17B 1.385(3) . ? C13B C14B 1.378(3) . ? C14B C15B 1.370(3) . ? C15B C16B 1.384(3) . ? C16B C17B 1.375(3) . ? O3A C9A 1.242(2) . ? O4A C15A 1.366(2) . ? N1A C6A 1.353(3) . ? C1A C2A 1.405(3) . ? C1A C6A 1.424(3) . ? C1A C9A 1.466(3) . ? C2A C3A 1.368(3) . ? C3A C4A 1.389(3) . ? C4A C5A 1.346(4) . ? C5A C6A 1.406(3) . ? C9A C10A 1.466(3) . ? C10A C11A 1.323(3) . ? C11A C12A 1.458(3) . ? C12A C13A 1.389(3) . ? C12A C17A 1.388(3) . ? C13A C14A 1.382(3) . ? C14A C15A 1.379(3) . ? C15A C16A 1.385(3) . ? C16A C17A 1.375(3) . ? O3D C9D 1.242(2) . ? O4D C15D 1.352(2) . ? N1D C6D 1.353(3) . ? C1D C2D 1.404(3) . ? C1D C6D 1.422(3) . ? C1D C9D 1.472(3) . ? C2D C3D 1.364(3) . ? C3D C4D 1.394(3) . ? C4D C5D 1.356(3) . ? C5D C6D 1.410(3) . ? C9D C10D 1.461(3) . ? C10D C11D 1.329(3) . ? C11D C12D 1.452(3) . ? C12D C13D 1.394(3) . ? C12D C17D 1.400(3) . ? C13D C14D 1.378(3) . ? C14D C15D 1.388(3) . ? C15D C16D 1.390(3) . ? C16D C17D 1.366(3) . ? O3E C9E 1.242(2) . ? O4E C15E 1.363(2) . ? N1E C6E 1.357(3) . ? C1E C2E 1.409(3) . ? C1E C6E 1.416(3) . ? C1E C9E 1.464(3) . ? C2E C3E 1.369(3) . ? C3E C4E 1.389(3) . ? C4E C5E 1.359(3) . ? C5E C6E 1.401(3) . ? C9E C10E 1.471(3) . ? C10E C11E 1.330(3) . ? C11E C12E 1.460(3) . ? C12E C13E 1.393(3) . ? C12E C17E 1.399(3) . ? C13E C14E 1.375(3) . ? C14E C15E 1.390(3) . ? C15E C16E 1.386(3) . ? C16E C17E 1.377(3) . ? 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 C2C C1C C6C 117.3(2) . . ? C2C C1C C9C 121.5(2) . . ? C6C C1C C9C 121.2(2) . . ? C3C C2C C1C 122.6(2) . . ? C2C C3C C4C 119.2(2) . . ? C5C C4C C3C 120.7(2) . . ? C4C C5C C6C 121.6(2) . . ? N1C C6C C1C 123.0(2) . . ? N1C C6C C5C 118.5(2) . . ? C5C C6C C1C 118.5(2) . . ? O3C C9C C1C 120.2(2) . . ? O3C C9C C10C 118.47(19) . . ? C1C C9C C10C 121.35(19) . . ? C11C C10C C9C 121.3(2) . . ? C10C C11C C12C 127.3(2) . . ? C13C C12C C11C 119.9(2) . . ? C17C C12C C11C 122.95(19) . . ? C17C C12C C13C 117.0(2) . . ? C14C C13C C12C 122.2(2) . . ? C13C C14C C15C 119.7(2) . . ? O4C C15C C14C 123.2(2) . . ? O4C C15C C16C 117.0(2) . . ? C14C C15C C16C 119.8(2) . . ? C17C C16C C15C 120.0(2) . . ? C16C C17C C12C 121.3(2) . . ? C2B C1B C6B 117.95(18) . . ? C2B C1B C9B 120.77(17) . . ? C6B C1B C9B 121.27(18) . . ? C3B C2B C1B 122.2(2) . . ? C2B C3B C4B 118.7(2) . . ? C5B C4B C3B 121.1(2) . . ? C4B C5B C6B 121.5(2) . . ? N1B C6B C1B 122.66(19) . . ? N1B C6B C5B 118.8(2) . . ? C5B C6B C1B 118.5(2) . . ? O3B C9B C1B 120.50(17) . . ? O3B C9B C10B 119.31(17) . . ? C1B C9B C10B 120.19(17) . . ? C11B C10B C9B 124.02(18) . . ? C10B C11B C12B 128.43(18) . . ? C13B C12B C11B 120.52(17) . . ? C17B C12B C11B 122.69(17) . . ? C17B C12B C13B 116.79(17) . . ? C14B C13B C12B 122.11(18) . . ? C15B C14B C13B 119.81(18) . . ? O4B C15B C14B 123.42(17) . . ? O4B C15B C16B 117.20(17) . . ? C14B C15B C16B 119.35(18) . . ? C17B C16B C15B 120.32(18) . . ? C16B C17B C12B 121.62(18) . . ? C2A C1A C6A 117.47(19) . . ? C2A C1A C9A 121.52(18) . . ? C6A C1A C9A 121.01(19) . . ? C3A C2A C1A 122.5(2) . . ? C2A C3A C4A 119.1(2) . . ? C5A C4A C3A 120.6(2) . . ? C4A C5A C6A 121.9(2) . . ? N1A C6A C1A 122.3(2) . . ? N1A C6A C5A 119.3(2) . . ? C5A C6A C1A 118.4(2) . . ? O3A C9A C1A 120.99(18) . . ? O3A C9A C10A 119.20(18) . . ? C1A C9A C10A 119.82(17) . . ? C11A C10A C9A 124.04(19) . . ? C10A C11A C12A 126.89(19) . . ? C13A C12A C11A 120.65(18) . . ? C17A C12A C11A 122.07(18) . . ? C17A C12A C13A 117.24(18) . . ? C14A C13A C12A 121.92(19) . . ? C15A C14A C13A 119.61(19) . . ? O4A C15A C14A 123.31(18) . . ? O4A C15A C16A 117.21(18) . . ? C14A C15A C16A 119.48(18) . . ? C17A C16A C15A 120.23(19) . . ? C16A C17A C12A 121.51(18) . . ? C2D C1D C6D 117.97(18) . . ? C2D C1D C9D 120.81(17) . . ? C6D C1D C9D 121.08(18) . . ? C3D C2D C1D 122.5(2) . . ? C2D C3D C4D 118.9(2) . . ? C5D C4D C3D 120.8(2) . . ? C4D C5D C6D 121.5(2) . . ? N1D C6D C1D 122.74(19) . . ? N1D C6D C5D 118.93(19) . . ? C5D C6D C1D 118.31(19) . . ? O3D C9D C1D 120.89(18) . . ? O3D C9D C10D 119.92(18) . . ? C10D C9D C1D 119.19(17) . . ? C11D C10D C9D 123.70(19) . . ? C10D C11D C12D 126.61(19) . . ? C13D C12D C11D 120.52(17) . . ? C13D C12D C17D 117.05(18) . . ? C17D C12D C11D 122.42(17) . . ? C14D C13D C12D 121.82(18) . . ? C13D C14D C15D 119.85(18) . . ? O4D C15D C14D 123.60(18) . . ? O4D C15D C16D 117.21(18) . . ? C14D C15D C16D 119.19(18) . . ? C17D C16D C15D 120.41(19) . . ? C16D C17D C12D 121.65(18) . . ? C2E C1E C6E 118.16(17) . . ? C2E C1E C9E 120.49(17) . . ? C6E C1E C9E 121.35(17) . . ? C3E C2E C1E 122.01(19) . . ? C2E C3E C4E 119.0(2) . . ? C5E C4E C3E 120.8(2) . . ? C4E C5E C6E 121.6(2) . . ? N1E C6E C1E 122.71(18) . . ? N1E C6E C5E 118.86(18) . . ? C5E C6E C1E 118.42(18) . . ? O3E C9E C1E 120.66(17) . . ? O3E C9E C10E 120.30(17) . . ? C1E C9E C10E 119.01(17) . . ? C11E C10E C9E 122.75(18) . . ? C10E C11E C12E 126.84(19) . . ? C13E C12E C11E 119.52(18) . . ? C13E C12E C17E 117.51(18) . . ? C17E C12E C11E 122.93(18) . . ? C14E C13E C12E 121.84(19) . . ? C13E C14E C15E 119.73(19) . . ? O4E C15E C14E 122.48(18) . . ? O4E C15E C16E 118.04(18) . . ? C16E C15E C14E 119.48(18) . . ? C17E C16E C15E 120.35(19) . . ? C16E C17E C12E 121.07(19) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4C H4C O4A 0.84 1.92 2.722(2) 160.1 3_656 N1C H1CB O3C 0.88 1.97 2.620(3) 129.5 . O4B H4B O3A 0.84 1.85 2.686(2) 172.7 4_576 N1B H1BA O4E 0.88 2.27 3.058(2) 148.7 4_566 N1B H1BB O3B 0.88 1.98 2.626(2) 129.7 . O4A H4A O3B 0.84 1.80 2.640(2) 174.0 4_565 N1A H1AB O3A 0.88 1.96 2.621(3) 130.3 . O4D H4D O3E 0.84 1.83 2.667(2) 172.9 2_545 N1D H1DA O3C 0.88 2.21 3.062(2) 161.7 1_565 N1D H1DB O3D 0.88 2.02 2.655(2) 128.4 . O4E H4E O3D 0.84 1.86 2.701(2) 174.4 2_545 N1E H1EB O3E 0.88 2.03 2.665(2) 128.5 . 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 O3C C9C C10C C11C -11.2(3) . . . . ? O4C C15C C16C C17C 175.8(2) . . . . ? C1C C2C C3C C4C 0.5(4) . . . . ? C1C C9C C10C C11C 169.37(19) . . . . ? C2C C1C C6C N1C 175.1(2) . . . . ? C2C C1C C6C C5C -3.2(3) . . . . ? C2C C1C C9C O3C -177.5(2) . . . . ? C2C C1C C9C C10C 2.0(3) . . . . ? C2C C3C C4C C5C -2.2(4) . . . . ? C3C C4C C5C C6C 1.1(4) . . . . ? C4C C5C C6C N1C -176.8(2) . . . . ? C4C C5C C6C C1C 1.6(3) . . . . ? C6C C1C C2C C3C 2.2(3) . . . . ? C6C C1C C9C O3C 5.1(3) . . . . ? C6C C1C C9C C10C -175.50(18) . . . . ? C9C C1C C2C C3C -175.4(2) . . . . ? C9C C1C C6C N1C -7.3(3) . . . . ? C9C C1C C6C C5C 174.40(18) . . . . ? C9C C10C C11C C12C 177.50(19) . . . . ? C10C C11C C12C C13C -167.8(2) . . . . ? C10C C11C C12C C17C 8.4(3) . . . . ? C11C C12C C13C C14C 172.66(19) . . . . ? C11C C12C C17C C16C -173.9(2) . . . . ? C12C C13C C14C C15C 1.4(3) . . . . ? C13C C12C C17C C16C 2.3(3) . . . . ? C13C C14C C15C O4C -177.1(2) . . . . ? C13C C14C C15C C16C 2.4(3) . . . . ? C14C C15C C16C C17C -3.7(4) . . . . ? C15C C16C C17C C12C 1.3(4) . . . . ? C17C C12C C13C C14C -3.7(3) . . . . ? O3B C9B C10B C11B 4.4(3) . . . . ? O4B C15B C16B C17B -178.3(2) . . . . ? C1B C2B C3B C4B 0.3(4) . . . . ? C1B C9B C10B C11B -175.9(2) . . . . ? C2B C1B C6B N1B 179.5(2) . . . . ? C2B C1B C6B C5B 0.1(3) . . . . ? C2B C1B C9B O3B -173.4(2) . . . . ? C2B C1B C9B C10B 6.8(3) . . . . ? C2B C3B C4B C5B 0.3(4) . . . . ? C3B C4B C5B C6B -0.8(4) . . . . ? C4B C5B C6B N1B -178.9(2) . . . . ? C4B C5B C6B C1B 0.5(3) . . . . ? C6B C1B C2B C3B -0.5(3) . . . . ? C6B C1B C9B O3B 5.4(3) . . . . ? C6B C1B C9B C10B -174.37(19) . . . . ? C9B C1B C2B C3B 178.3(2) . . . . ? C9B C1B C6B N1B 0.6(3) . . . . ? C9B C1B C6B C5B -178.7(2) . . . . ? C9B C10B C11B C12B 179.9(2) . . . . ? C10B C11B C12B C13B -177.0(2) . . . . ? C10B C11B C12B C17B 2.8(4) . . . . ? C11B C12B C13B C14B 179.3(2) . . . . ? C11B C12B C17B C16B -178.9(2) . . . . ? C12B C13B C14B C15B -0.2(4) . . . . ? C13B C12B C17B C16B 0.9(3) . . . . ? C13B C14B C15B O4B 178.6(2) . . . . ? C13B C14B C15B C16B 0.5(3) . . . . ? C14B C15B C16B C17B -0.1(3) . . . . ? C15B C16B C17B C12B -0.6(3) . . . . ? C17B C12B C13B C14B -0.5(3) . . . . ? O3A C9A C10A C11A 0.8(3) . . . . ? O4A C15A C16A C17A -178.7(2) . . . . ? C1A C2A C3A C4A -1.1(3) . . . . ? C1A C9A C10A C11A -179.2(2) . . . . ? C2A C1A C6A N1A -178.6(2) . . . . ? C2A C1A C6A C5A 1.7(3) . . . . ? C2A C1A C9A O3A 174.1(2) . . . . ? C2A C1A C9A C10A -5.9(3) . . . . ? C2A C3A C4A C5A 1.3(4) . . . . ? C3A C4A C5A C6A 0.0(4) . . . . ? C4A C5A C6A N1A 178.8(2) . . . . ? C4A C5A C6A C1A -1.5(4) . . . . ? C6A C1A C2A C3A -0.4(3) . . . . ? C6A C1A C9A O3A -5.9(3) . . . . ? C6A C1A C9A C10A 174.0(2) . . . . ? C9A C1A C2A C3A 179.5(2) . . . . ? C9A C1A C6A N1A 1.4(3) . . . . ? C9A C1A C6A C5A -178.3(2) . . . . ? C9A C10A C11A C12A -177.6(2) . . . . ? C10A C11A C12A C13A 176.1(2) . . . . ? C10A C11A C12A C17A -1.5(4) . . . . ? C11A C12A C13A C14A -178.0(2) . . . . ? C11A C12A C17A C16A 178.9(2) . . . . ? C12A C13A C14A C15A -0.3(4) . . . . ? C13A C12A C17A C16A 1.2(3) . . . . ? C13A C14A C15A O4A 179.7(2) . . . . ? C13A C14A C15A C16A -0.1(4) . . . . ? C14A C15A C16A C17A 1.1(4) . . . . ? C15A C16A C17A C12A -1.6(4) . . . . ? C17A C12A C13A C14A -0.3(3) . . . . ? O3D C9D C10D C11D -2.3(3) . . . . ? O4D C15D C16D C17D 179.2(2) . . . . ? C1D C2D C3D C4D -1.0(3) . . . . ? C1D C9D C10D C11D 177.9(2) . . . . ? C2D C1D C6D N1D -177.9(2) . . . . ? C2D C1D C6D C5D 0.6(3) . . . . ? C2D C1D C9D O3D 163.8(2) . . . . ? C2D C1D C9D C10D -16.4(3) . . . . ? C2D C3D C4D C5D 0.0(4) . . . . ? C3D C4D C5D C6D 1.3(3) . . . . ? C4D C5D C6D N1D 177.0(2) . . . . ? C4D C5D C6D C1D -1.6(3) . . . . ? C6D C1D C2D C3D 0.7(3) . . . . ? C6D C1D C9D O3D -11.8(3) . . . . ? C6D C1D C9D C10D 167.93(19) . . . . ? C9D C1D C2D C3D -175.1(2) . . . . ? C9D C1D C6D N1D -2.2(3) . . . . ? C9D C1D C6D C5D 176.37(19) . . . . ? C9D C10D C11D C12D 179.8(2) . . . . ? C10D C11D C12D C13D -172.8(2) . . . . ? C10D C11D C12D C17D 6.1(3) . . . . ? C11D C12D C13D C14D 177.7(2) . . . . ? C11D C12D C17D C16D -177.8(2) . . . . ? C12D C13D C14D C15D 0.3(3) . . . . ? C13D C12D C17D C16D 1.1(3) . . . . ? C13D C14D C15D O4D -179.4(2) . . . . ? C13D C14D C15D C16D 0.9(3) . . . . ? C14D C15D C16D C17D -1.1(4) . . . . ? C15D C16D C17D C12D 0.1(4) . . . . ? C17D C12D C13D C14D -1.2(3) . . . . ? O3E C9E C10E C11E -13.7(3) . . . . ? O4E C15E C16E C17E -178.72(19) . . . . ? C1E C2E C3E C4E -0.9(3) . . . . ? C1E C9E C10E C11E 168.25(19) . . . . ? C2E C1E C6E N1E -179.6(2) . . . . ? C2E C1E C6E C5E 1.7(3) . . . . ? C2E C1E C9E O3E 162.48(19) . . . . ? C2E C1E C9E C10E -19.5(3) . . . . ? C2E C3E C4E C5E 0.6(4) . . . . ? C3E C4E C5E C6E 1.0(4) . . . . ? C4E C5E C6E N1E 179.1(2) . . . . ? C4E C5E C6E C1E -2.2(3) . . . . ? C6E C1E C2E C3E -0.2(3) . . . . ? C6E C1E C9E O3E -17.3(3) . . . . ? C6E C1E C9E C10E 160.76(19) . . . . ? C9E C1E C2E C3E 180.0(2) . . . . ? C9E C1E C6E N1E 0.2(3) . . . . ? C9E C1E C6E C5E -178.48(18) . . . . ? C9E C10E C11E C12E 173.25(19) . . . . ? C10E C11E C12E C13E 169.4(2) . . . . ? C10E C11E C12E C17E -12.9(3) . . . . ? C11E C12E C13E C14E 179.29(19) . . . . ? C11E C12E C17E C16E -178.4(2) . . . . ? C12E C13E C14E C15E -0.9(3) . . . . ? C13E C12E C17E C16E -0.6(3) . . . . ? C13E C14E C15E O4E 179.5(2) . . . . ? C13E C14E C15E C16E -0.5(3) . . . . ? C14E C15E C16E C17E 1.4(3) . . . . ? C15E C16E C17E C12E -0.8(3) . . . . ? C17E C12E C13E C14E 1.5(3) . . . . ? _shelx_res_file ; TITL chsu242LT_0m in P2(1)/c Zellkonstanten stark von mon abweichend CELL 0.71073 18.8775 16.6439 19.3866 90 91.781 90 ZERR 20 0.004 0.003 0.004 0 0.01 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 300 260 20 40 EQIV $1 1-X,-Y,1-Z EQIV $2 +X,1.5-Y,0.5+Z EQIV $3 +X,0.5-Y,0.5+Z EQIV $4 +X,0.5-Y,-0.5+Z EQIV $5 -X,-0.5+Y,0.5-Z EQIV $6 +X,1+Y,+Z L.S. 5 PLAN 20 TEMP -73.15 HTAB O4C O4A_$1 HTAB N1C O3C HTAB O4B O3A_$2 HTAB N1B O4E_$3 HTAB N1B O3B HTAB O4A O3B_$4 HTAB N1A O3A HTAB O4D O3E_$5 HTAB N1D O3C_$6 HTAB N1D O3D HTAB O4E O3D_$5 HTAB N1E O3E LIST 6 BOND CONF HTAB fmap 2 acta OMIT 1 1 1 OMIT 1 1 0 OMIT 0 0 2 OMIT -1 1 1 REM REM REM WGHT 0.059000 2.509600 FVAR 0.27185 O3C 4 0.146326 0.073390 0.499363 11.00000 0.05599 0.05938 = 0.06548 0.01458 -0.00391 -0.01175 O4C 4 0.571593 0.019838 0.617104 11.00000 0.06012 0.05185 = 0.08136 0.01248 -0.02307 -0.00559 AFIX 147 H4C 2 0.575101 -0.013387 0.649646 11.00000 -1.50000 AFIX 0 N1C 3 0.036747 0.125648 0.426189 11.00000 0.04535 0.07029 = 0.07664 0.00968 0.00527 0.00428 AFIX 93 H1CA 2 -0.008604 0.130326 0.415017 11.00000 -1.20000 H1CB 2 0.050686 0.091789 0.458726 11.00000 -1.20000 AFIX 0 C1C 1 0.158957 0.164162 0.407745 11.00000 0.04529 0.03190 = 0.04410 -0.00550 -0.00400 -0.00170 C2C 1 0.203625 0.209382 0.366414 11.00000 0.05781 0.05064 = 0.04910 0.00356 -0.00434 -0.00484 AFIX 43 H2C 2 0.253434 0.204811 0.373901 11.00000 -1.20000 AFIX 0 C3C 1 0.178309 0.260003 0.315559 11.00000 0.07714 0.06247 = 0.05505 0.01550 -0.00318 -0.00509 AFIX 43 H3C 2 0.210148 0.289489 0.288234 11.00000 -1.20000 AFIX 0 C4C 1 0.105942 0.267618 0.304527 11.00000 0.08820 0.05213 = 0.05401 0.00284 -0.01238 0.00694 AFIX 43 H4CA 2 0.088046 0.303989 0.270477 11.00000 -1.20000 AFIX 0 C5C 1 0.060499 0.224039 0.341522 11.00000 0.05919 0.04585 = 0.06460 -0.01158 -0.01649 0.01209 AFIX 43 H5C 2 0.010999 0.229595 0.332439 11.00000 -1.20000 AFIX 0 C6C 1 0.084706 0.170201 0.393572 11.00000 0.04832 0.03710 = 0.05472 -0.01012 0.00126 0.00073 C9C 1 0.187040 0.115310 0.464897 11.00000 0.04769 0.03187 = 0.04695 -0.00151 0.00246 -0.00478 C10C 1 0.263218 0.113534 0.482844 11.00000 0.04517 0.03415 = 0.04929 0.00169 -0.00188 -0.00412 AFIX 43 H10C 2 0.295688 0.137200 0.452366 11.00000 -1.20000 AFIX 0 C11C 1 0.287795 0.079212 0.541324 11.00000 0.04802 0.03646 = 0.04715 -0.00484 -0.00070 -0.00274 AFIX 43 H11C 2 0.253263 0.058298 0.571090 11.00000 -1.20000 AFIX 0 C12C 1 0.361377 0.070400 0.564310 11.00000 0.05086 0.03182 = 0.04243 -0.00392 -0.00563 -0.00313 C13C 1 0.379069 0.019623 0.620140 11.00000 0.06012 0.04082 = 0.04408 -0.00226 0.00110 0.00051 AFIX 43 H13C 2 0.342053 -0.003478 0.645666 11.00000 -1.20000 AFIX 0 C14C 1 0.447477 0.002457 0.638838 11.00000 0.06922 0.04033 = 0.03912 0.00047 -0.00890 0.00352 AFIX 43 H14C 2 0.457707 -0.033047 0.676202 11.00000 -1.20000 AFIX 0 C15C 1 0.501617 0.036688 0.603453 11.00000 0.05191 0.03675 = 0.06022 -0.00228 -0.02236 -0.00008 C16C 1 0.486149 0.091060 0.550286 11.00000 0.04725 0.05548 = 0.08271 0.02222 -0.00921 -0.00945 AFIX 43 H16C 2 0.523505 0.117264 0.527473 11.00000 -1.20000 AFIX 0 C17C 1 0.417052 0.106631 0.531003 11.00000 0.05254 0.04448 = 0.06367 0.01699 -0.00838 -0.00430 AFIX 43 H17C 2 0.407059 0.142909 0.494140 11.00000 -1.20000 AFIX 0 O3B 4 0.290221 0.422303 0.693149 11.00000 0.06807 0.03275 = 0.06763 0.00547 -0.03087 -0.00331 O4B 4 0.397286 0.904113 0.779782 11.00000 0.06486 0.03084 = 0.06012 -0.00626 -0.02299 -0.00350 AFIX 147 H4B 2 0.433323 0.906490 0.806231 11.00000 -1.50000 AFIX 0 N1B 3 0.219136 0.308714 0.627305 11.00000 0.06689 0.03516 = 0.09177 -0.00638 -0.01605 -0.01291 AFIX 93 H1BA 2 0.205574 0.258932 0.619178 11.00000 -1.20000 H1BB 2 0.245042 0.320052 0.664559 11.00000 -1.20000 AFIX 0 C1B 1 0.220990 0.449065 0.592549 11.00000 0.03070 0.03834 = 0.04367 -0.00708 -0.00325 -0.00171 C2B 1 0.198738 0.505652 0.542375 11.00000 0.03864 0.04971 = 0.04473 -0.00650 -0.00717 0.00035 AFIX 43 H2B 2 0.211899 0.560340 0.548500 11.00000 -1.20000 AFIX 0 C3B 1 0.158545 0.484374 0.484736 11.00000 0.04838 0.07835 = 0.04574 -0.01092 -0.01329 0.00654 AFIX 43 H3B 2 0.144392 0.523632 0.451512 11.00000 -1.20000 AFIX 0 C4B 1 0.139067 0.404319 0.476091 11.00000 0.04295 0.09462 = 0.05977 -0.03383 -0.01252 -0.00190 AFIX 43 H4BA 2 0.111554 0.388927 0.436404 11.00000 -1.20000 AFIX 0 C5B 1 0.158720 0.347826 0.523420 11.00000 0.04249 0.06052 = 0.07372 -0.03107 -0.00276 -0.00982 AFIX 43 H5B 2 0.144177 0.293712 0.516456 11.00000 -1.20000 AFIX 0 C6B 1 0.200206 0.367669 0.582642 11.00000 0.03666 0.04350 = 0.05984 -0.01442 -0.00183 -0.00395 C9B 1 0.265394 0.473475 0.652387 11.00000 0.03568 0.03320 = 0.04618 -0.00123 -0.00504 -0.00212 C10B 1 0.280695 0.558755 0.664851 11.00000 0.04135 0.03157 = 0.04051 0.00051 -0.00859 -0.00085 AFIX 43 H10B 2 0.258523 0.597123 0.635015 11.00000 -1.20000 AFIX 0 C11B 1 0.323390 0.585453 0.714987 11.00000 0.04531 0.03012 = 0.04428 0.00322 -0.01224 -0.00170 AFIX 43 H11B 2 0.344599 0.545496 0.743885 11.00000 -1.20000 AFIX 0 C12B 1 0.342169 0.668058 0.731726 11.00000 0.03606 0.03109 = 0.03252 -0.00016 -0.00323 -0.00312 C13B 1 0.391012 0.684949 0.785065 11.00000 0.06271 0.03470 = 0.05068 0.00642 -0.02509 -0.00466 AFIX 43 H13B 2 0.411487 0.641670 0.810657 11.00000 -1.20000 AFIX 0 C14B 1 0.410601 0.762452 0.801918 11.00000 0.05328 0.03836 = 0.04078 0.00186 -0.02065 -0.00698 AFIX 43 H14B 2 0.443956 0.772018 0.838704 11.00000 -1.20000 AFIX 0 C15B 1 0.381825 0.825662 0.765457 11.00000 0.03992 0.03414 = 0.03696 -0.00494 -0.00223 -0.00383 C16B 1 0.332867 0.810690 0.712358 11.00000 0.05512 0.03360 = 0.05168 0.00110 -0.02183 0.00164 AFIX 43 H16B 2 0.312624 0.854203 0.686895 11.00000 -1.20000 AFIX 0 C17B 1 0.313406 0.733160 0.696305 11.00000 0.04334 0.03722 = 0.04270 -0.00276 -0.01627 -0.00182 AFIX 43 H17B 2 0.279384 0.724024 0.660014 11.00000 -1.20000 AFIX 0 O3A 4 0.516258 0.577141 0.357785 11.00000 0.06729 0.04099 = 0.07771 0.01045 -0.03121 -0.00447 O4A 4 0.387538 0.097647 0.292424 11.00000 0.08395 0.03496 = 0.06719 0.00333 -0.04081 -0.00628 AFIX 147 H4A 2 0.356512 0.094894 0.260502 11.00000 -1.50000 AFIX 0 N1A 3 0.592146 0.688262 0.421041 11.00000 0.10367 0.03949 = 0.08841 0.00196 -0.02322 -0.02075 AFIX 93 H1AA 2 0.608470 0.737299 0.427503 11.00000 -1.20000 H1AB 2 0.563235 0.677819 0.385694 11.00000 -1.20000 AFIX 0 C1A 1 0.586951 0.548512 0.457266 11.00000 0.03203 0.03952 = 0.04797 -0.00756 -0.00070 0.00081 C2A 1 0.609239 0.492174 0.507337 11.00000 0.04153 0.04636 = 0.04990 -0.00855 -0.00454 0.00713 AFIX 43 H2A 2 0.593191 0.438261 0.502976 11.00000 -1.20000 AFIX 0 C3A 1 0.653195 0.512026 0.562159 11.00000 0.04923 0.06785 = 0.04736 -0.01016 -0.00804 0.01127 AFIX 43 H3A 2 0.666678 0.472745 0.595609 11.00000 -1.20000 AFIX 0 C4A 1 0.677817 0.590432 0.568201 11.00000 0.04375 0.08304 = 0.05214 -0.02793 -0.00295 -0.00398 AFIX 43 H4AA 2 0.709144 0.604530 0.605553 11.00000 -1.20000 AFIX 0 C5A 1 0.657722 0.646652 0.521640 11.00000 0.05323 0.06196 = 0.06260 -0.02248 0.00239 -0.01606 AFIX 43 H5A 2 0.675298 0.699852 0.526920 11.00000 -1.20000 AFIX 0 C6A 1 0.611495 0.628935 0.465442 11.00000 0.04834 0.04563 = 0.05760 -0.00942 -0.00011 -0.00492 C9A 1 0.540259 0.525729 0.398677 11.00000 0.03559 0.03529 = 0.05262 -0.00053 -0.00613 0.00165 C10A 1 0.521430 0.441102 0.387795 11.00000 0.03979 0.03520 = 0.05006 -0.00049 -0.00953 0.00157 AFIX 43 H10A 2 0.539821 0.402748 0.419922 11.00000 -1.20000 AFIX 0 C11A 1 0.480421 0.414870 0.336010 11.00000 0.04757 0.03706 = 0.04658 0.00218 -0.00937 0.00122 AFIX 43 H11A 2 0.464148 0.453950 0.303506 11.00000 -1.20000 AFIX 0 C12A 1 0.457548 0.332345 0.323530 11.00000 0.03702 0.03528 = 0.04161 -0.00128 -0.00655 0.00325 C13A 1 0.410779 0.314132 0.269032 11.00000 0.05760 0.03937 = 0.04826 0.00622 -0.02142 -0.00130 AFIX 43 H13A 2 0.395027 0.356013 0.239003 11.00000 -1.20000 AFIX 0 C14A 1 0.386499 0.236867 0.257226 11.00000 0.06032 0.04197 = 0.04494 0.00212 -0.02423 -0.00564 AFIX 43 H14A 2 0.354354 0.226108 0.219687 11.00000 -1.20000 AFIX 0 C15A 1 0.409209 0.175479 0.300260 11.00000 0.04938 0.03407 = 0.04628 -0.00211 -0.01216 -0.00013 C16A 1 0.456181 0.192144 0.354695 11.00000 0.06159 0.03664 = 0.04781 0.00376 -0.02202 0.00283 AFIX 43 H16A 2 0.472641 0.149963 0.384060 11.00000 -1.20000 AFIX 0 C17A 1 0.479058 0.269498 0.366372 11.00000 0.04902 0.03896 = 0.04670 -0.00463 -0.01953 0.00296 AFIX 43 H17A 2 0.510300 0.280207 0.404629 11.00000 -1.20000 AFIX 0 O3D 4 -0.008344 0.811630 0.383122 11.00000 0.06006 0.03824 = 0.07073 0.00383 -0.02810 0.00133 O4D 4 -0.085529 0.329964 0.270828 11.00000 0.09201 0.03460 = 0.05552 -0.00139 -0.03562 -0.00284 AFIX 147 H4D 2 -0.116311 0.326776 0.238713 11.00000 -1.50000 AFIX 0 N1D 3 0.078065 0.920259 0.440313 11.00000 0.06158 0.03520 = 0.07408 0.00014 -0.01835 -0.00780 AFIX 93 H1DA 2 0.093220 0.969384 0.448781 11.00000 -1.20000 H1DB 2 0.049726 0.910813 0.404327 11.00000 -1.20000 AFIX 0 C1D 1 0.074462 0.778945 0.472702 11.00000 0.03144 0.03664 = 0.04351 -0.00331 -0.00172 0.00051 C2D 1 0.097014 0.720802 0.521079 11.00000 0.04745 0.03949 = 0.04409 -0.00087 -0.00505 0.00069 AFIX 43 H2D 2 0.081840 0.666813 0.514718 11.00000 -1.20000 AFIX 0 C3D 1 0.139876 0.738924 0.576849 11.00000 0.05287 0.05491 = 0.04422 0.00100 -0.00942 0.00460 AFIX 43 H3D 2 0.153612 0.698426 0.609103 11.00000 -1.20000 AFIX 0 C4D 1 0.163214 0.817828 0.585771 11.00000 0.04381 0.06486 = 0.04425 -0.01129 -0.00876 0.00193 AFIX 43 H4DA 2 0.193109 0.831057 0.624435 11.00000 -1.20000 AFIX 0 C5D 1 0.143772 0.875898 0.539953 11.00000 0.03967 0.04570 = 0.05698 -0.01188 -0.00405 -0.00541 AFIX 43 H5D 2 0.161142 0.928994 0.546611 11.00000 -1.20000 AFIX 0 C6D 1 0.098340 0.859237 0.482632 11.00000 0.03486 0.04111 = 0.04831 -0.00333 -0.00131 0.00079 C9D 1 0.023678 0.758323 0.416310 11.00000 0.03453 0.03845 = 0.04533 -0.00017 -0.00387 0.00024 C10D 1 0.011296 0.673853 0.399318 11.00000 0.04094 0.03545 = 0.05085 -0.00037 -0.01057 0.00069 AFIX 43 H10D 2 0.037809 0.634399 0.424371 11.00000 -1.20000 AFIX 0 C11D 1 -0.034974 0.649097 0.350780 11.00000 0.03823 0.03723 = 0.04329 0.00062 -0.00551 0.00151 AFIX 43 H11D 2 -0.060975 0.689577 0.326475 11.00000 -1.20000 AFIX 0 C12D 1 -0.049811 0.566441 0.331136 11.00000 0.03348 0.03833 = 0.03911 0.00049 -0.00367 -0.00117 C13D 1 -0.093985 0.549280 0.274051 11.00000 0.04120 0.03971 = 0.04111 0.00478 -0.00974 -0.00042 AFIX 43 H13D 2 -0.115685 0.592367 0.249169 11.00000 -1.20000 AFIX 0 C14D 1 -0.107035 0.471534 0.252727 11.00000 0.04721 0.04318 = 0.03740 0.00169 -0.01345 -0.00465 AFIX 43 H14D 2 -0.137211 0.461560 0.213534 11.00000 -1.20000 AFIX 0 C15D 1 -0.075995 0.407856 0.288637 11.00000 0.05195 0.03703 = 0.03915 0.00036 -0.01094 -0.00421 C16D 1 -0.032828 0.423664 0.346457 11.00000 0.06310 0.03779 = 0.04770 0.00261 -0.02152 0.00214 AFIX 43 H16D 2 -0.012018 0.380423 0.371843 11.00000 -1.20000 AFIX 0 C17D 1 -0.020151 0.500985 0.366991 11.00000 0.04921 0.04138 = 0.04259 0.00070 -0.01693 -0.00274 AFIX 43 H17D 2 0.009539 0.510576 0.406599 11.00000 -1.20000 AFIX 0 O3E 4 0.177837 0.808363 0.334469 11.00000 0.06070 0.04106 = 0.04505 -0.00469 -0.01786 0.00834 O4E 4 0.143501 0.350617 0.152376 11.00000 0.05571 0.03424 = 0.06398 -0.01209 -0.00975 0.00159 AFIX 147 H4E 2 0.101521 0.340933 0.139319 11.00000 -1.50000 AFIX 0 N1E 3 0.261508 0.916486 0.397383 11.00000 0.06839 0.03302 = 0.06346 -0.00484 -0.02046 -0.00018 AFIX 93 H1EA 2 0.276784 0.965079 0.407795 11.00000 -1.20000 H1EB 2 0.231478 0.909352 0.362288 11.00000 -1.20000 AFIX 0 C1E 1 0.262814 0.772769 0.420478 11.00000 0.03656 0.03599 = 0.03277 -0.00475 0.00027 0.00175 C2E 1 0.289208 0.710761 0.463559 11.00000 0.04548 0.03800 = 0.04036 -0.00306 -0.00310 0.00280 AFIX 43 H2E 2 0.275084 0.656978 0.454172 11.00000 -1.20000 AFIX 0 C3E 1 0.334589 0.725644 0.518535 11.00000 0.05326 0.05247 = 0.04569 -0.00167 -0.01300 0.01078 AFIX 43 H3E 2 0.351141 0.682945 0.547284 11.00000 -1.20000 AFIX 0 C4E 1 0.356042 0.804121 0.531616 11.00000 0.04494 0.06169 = 0.05130 -0.01368 -0.01538 0.00616 AFIX 43 H4EA 2 0.387867 0.814991 0.569387 11.00000 -1.20000 AFIX 0 C5E 1 0.332085 0.865556 0.491067 11.00000 0.04249 0.04420 = 0.05215 -0.01318 -0.00707 -0.00199 AFIX 43 H5E 2 0.348139 0.918607 0.500647 11.00000 -1.20000 AFIX 0 C6E 1 0.284261 0.852548 0.435449 11.00000 0.04029 0.03696 = 0.04320 -0.00676 -0.00127 0.00335 C9E 1 0.214376 0.754579 0.362137 11.00000 0.03936 0.03589 = 0.03279 -0.00246 -0.00054 0.00078 C10E 1 0.211223 0.671963 0.335188 11.00000 0.04504 0.03778 = 0.03734 -0.00331 -0.00418 0.00381 AFIX 43 H10E 2 0.246663 0.634816 0.350203 11.00000 -1.20000 AFIX 0 C11E 1 0.160844 0.647123 0.290696 11.00000 0.04111 0.03696 = 0.03821 -0.00052 -0.00159 0.00129 AFIX 43 H11E 2 0.123338 0.683747 0.280609 11.00000 -1.20000 AFIX 0 C12E 1 0.157113 0.569490 0.255722 11.00000 0.04110 0.03327 = 0.03618 -0.00065 -0.00257 -0.00066 C13E 1 0.095171 0.547644 0.219491 11.00000 0.03889 0.03797 = 0.04970 -0.00316 -0.00557 0.00372 AFIX 43 H13E 2 0.056002 0.583506 0.218562 11.00000 -1.20000 AFIX 0 C14E 1 0.089157 0.475620 0.185042 11.00000 0.04065 0.03895 = 0.05318 -0.00538 -0.01053 -0.00087 AFIX 43 H14E 2 0.046083 0.461866 0.161280 11.00000 -1.20000 AFIX 0 C15E 1 0.146349 0.423036 0.185131 11.00000 0.04765 0.03117 = 0.04126 -0.00267 -0.00220 -0.00264 C16E 1 0.209062 0.444226 0.219548 11.00000 0.04410 0.03702 = 0.05507 -0.00260 -0.00655 0.00475 AFIX 43 H16E 2 0.248648 0.409019 0.218938 11.00000 -1.20000 AFIX 0 C17E 1 0.214274 0.516051 0.254620 11.00000 0.04160 0.03913 = 0.04977 -0.00259 -0.01256 -0.00031 AFIX 43 H17E 2 0.257380 0.529525 0.278448 11.00000 -1.20000 AFIX 0 HKLF 4 REM chsu242LT_0m in P2(1)/c Zellkonstanten stark von mon abweichend REM R1 = 0.0579 for 8761 Fo > 4sig(Fo) and 0.1182 for all 15117 data REM 816 parameters refined using 0 restraints END WGHT 0.0615 2.5382 REM Instructions for potential hydrogen bonds HTAB O4C O4A_$1 HTAB N1C O3C EQIV $7 x, y-1, z HTAB C14C O4B_$7 HTAB O4B O3A_$2 HTAB N1B O4E_$3 HTAB N1B O3B HTAB O4A O3B_$4 HTAB N1A O3A HTAB O4D O3E_$5 HTAB N1D O3C_$6 HTAB N1D O3D HTAB C5D O3C_$6 HTAB O4E O3D_$5 HTAB N1E O3E REM Highest difference peak 0.427, deepest hole -0.267, 1-sigma level 0.040 Q1 1 0.0444 0.2828 0.2671 11.00000 0.05 0.43 Q2 1 0.2548 0.0354 0.5867 11.00000 0.05 0.42 Q3 1 0.3606 -0.0049 0.6724 11.00000 0.05 0.33 Q4 1 0.0878 0.8163 0.4707 11.00000 0.05 0.22 Q5 1 0.3298 0.6312 0.7249 11.00000 0.05 0.21 Q6 1 0.4583 0.3095 0.3534 11.00000 0.05 0.21 Q7 1 0.2790 0.8145 0.4220 11.00000 0.05 0.21 Q8 1 0.5115 0.0856 0.5815 11.00000 0.05 0.20 Q9 1 0.0796 0.1669 0.4353 11.00000 0.05 0.20 Q10 1 0.0517 0.7678 0.4486 11.00000 0.05 0.20 Q11 1 0.0405 0.2022 0.3843 11.00000 0.05 0.20 Q12 1 0.2361 0.4605 0.6232 11.00000 0.05 0.20 Q13 1 0.3735 0.6724 0.7487 11.00000 0.05 0.20 Q14 1 0.1202 0.5402 0.2571 11.00000 0.05 0.19 Q15 1 0.4728 0.3659 0.3294 11.00000 0.05 0.19 Q16 1 0.6002 0.5870 0.4602 11.00000 0.05 0.19 Q17 1 0.3890 0.2105 0.2903 11.00000 0.05 0.19 Q18 1 0.4081 0.7239 0.7809 11.00000 0.05 0.19 Q19 1 0.3361 0.6975 0.7102 11.00000 0.05 0.18 Q20 1 0.3205 0.7679 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