############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section E. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section E, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_I _database_code_depnum_ccdc_archive 'CCDC 1403377' _audit_creation_method ; Olex2 1.2 (compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874) ; _journal_date_recd_electronic 2015-04-30 _journal_date_accepted 2015-05-27 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2015 _journal_volume 71 _journal_issue 7 _journal_page_first o438 _journal_page_last o439 _journal_paper_category HO _journal_paper_doi 10.1107/S2056989015010221 _journal_coeditor_code FK2088 _publ_contact_author_name 'Carsten Strohmann' _publ_contact_author_address ; Fakult\"at f\"ur Chemie und Chemische Biologie Technische Universit\"at Dortmund Otto-Hahn-Strasse 6 44227 Dortmund Germany ; _publ_contact_author_email 'carsten.strohmann@tu-dortmund.de' _publ_contact_author_fax ? _publ_contact_author_phone '+49 231 755 3807' _publ_section_title ; Crystal structure of 1-[(2,4,6-triisopropylphenyl)sulfonyl]aziridine ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Knauer, Lena' . ; Fakult\"at f\"ur Chemie und Chemische Biologie Technische Universit\"at Dortmund Otto-Hahn-Strasse 6 44227 Dortmund Germany ; 'Golz, Christopher' . ; Fakult\"at f\"ur Chemie und Chemische Biologie Technische Universit\"at Dortmund Otto-Hahn-Strasse 6 44227 Dortmund Germany ; 'Strohmann, Carsten' . ; Fakult\"at f\"ur Chemie und Chemische Biologie Technische Universit\"at Dortmund Otto-Hahn-Strasse 6 44227 Dortmund Germany ; _publ_section_synopsis . _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C17 H27 N O2 S' _chemical_formula_sum 'C17 H27 N O2 S' _chemical_formula_iupac 'C17 H27 N O2 S' _chemical_formula_weight 309.45 _chemical_melting_point ? _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_name_H-M_alt 'P 21/c' _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 6.2679(8) _cell_length_b 17.5289(18) _cell_length_c 16.3890(13) _cell_angle_alpha 90 _cell_angle_beta 100.331(10) _cell_angle_gamma 90 _cell_volume 1771.5(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2277 _cell_measurement_theta_min 3.2820 _cell_measurement_theta_max 29.1810 _cell_measurement_temperature 173 _cell_special_details ? _exptl_crystal_description 'plate' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.160 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 672 _exptl_absorpt_coefficient_mu 0.187 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Agilent, 2013) ; _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min 0.78232 _exptl_absorpt_correction_T_max 1.00000 _exptl_special_details ; Absorption correction: CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 173.0 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Agilent Xcalibur Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0560 _diffrn_reflns_number 9521 _diffrn_reflns_av_R_equivalents 0.0491 _diffrn_reflns_theta_min 2.526 _diffrn_reflns_theta_max 25.995 _diffrn_reflns_theta_full 26.000 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _refine_special_details ? _reflns_number_total 3449 _reflns_number_gt 2479 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0798 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_gt 0.1162 _refine_ls_wR_factor_ref 0.1412 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _refine_ls_number_reflns 3449 _refine_ls_number_parameters 196 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.8936P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.331 _refine_diff_density_min -0.584 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; CrysAlis PRO (Agilent, 2013) ; _computing_cell_refinement ; CrysAlis PRO (Agilent, 2013) ; _computing_data_reduction ; CrysAlis PRO (Agilent, 2013) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S1 0.71473(10) 0.20619(4) 0.37952(4) 0.0245(2) Uani d 1 . . C C10 0.7527(4) 0.26810(13) 0.29748(14) 0.0205(5) Uani d 1 . . C C15 0.8227(4) 0.28863(14) 0.16069(15) 0.0272(6) Uani d 1 . . H H15 0.8229 0.2705 0.1061 0.033 Uiso calc 1 . . C C6 0.8105(4) 0.34434(14) 0.31802(14) 0.0246(6) Uani d 1 . . C C5 0.8842(4) 0.38836(15) 0.25903(15) 0.0297(6) Uani d 1 . . H H5 0.9273 0.4394 0.2726 0.036 Uiso calc 1 . . C C11 0.7462(4) 0.24050(14) 0.21624(15) 0.0243(6) Uani d 1 . . C C4 0.8981(4) 0.36110(15) 0.18058(15) 0.0279(6) Uani d 1 . . O O1 0.7219(3) 0.12858(10) 0.35547(11) 0.0370(5) Uani d 1 . . O O2 0.8625(3) 0.22687(11) 0.45315(10) 0.0360(5) Uani d 1 . . N N1 0.4729(4) 0.23217(13) 0.39562(14) 0.0345(6) Uani d 1 . . C C17 0.3491(5) 0.17365(19) 0.4317(2) 0.0500(9) Uani d 1 . . H H17A 0.4185 0.1234 0.4451 0.060 Uiso calc 1 . . H H17B 0.2536 0.1908 0.4702 0.060 Uiso calc 1 . . C C16 0.2886(6) 0.1945(3) 0.3447(2) 0.0701(12) Uani d 1 . . H H16A 0.1543 0.2246 0.3280 0.084 Uiso calc 1 . . H H16B 0.3190 0.1572 0.3029 0.084 Uiso calc 1 . . C C12 0.6577(5) 0.16388(14) 0.18281(15) 0.0312(6) Uani d 1 . . H H12 0.5872 0.1391 0.2261 0.037 Uiso calc 1 . . C C7 0.7975(4) 0.38301(14) 0.40041(15) 0.0290(6) Uani d 1 . . H H7 0.7291 0.3463 0.4347 0.035 Uiso calc 1 . . C C1 0.9900(5) 0.41027(15) 0.11913(15) 0.0331(7) Uani d 1 . . H H1 0.9766 0.3811 0.0660 0.040 Uiso calc 1 . . C C13 0.4860(6) 0.17400(18) 0.10515(18) 0.0489(9) Uani d 1 . . H H13A 0.3751 0.2099 0.1166 0.073 Uiso calc 1 . . H H13B 0.4184 0.1246 0.0887 0.073 Uiso calc 1 . . H H13C 0.5539 0.1940 0.0602 0.073 Uiso calc 1 . . C C3 0.8614(5) 0.48402(17) 0.10107(18) 0.0457(8) Uani d 1 . . H H3A 0.7095 0.4719 0.0787 0.068 Uiso calc 1 . . H H3B 0.9223 0.5142 0.0605 0.068 Uiso calc 1 . . H H3C 0.8695 0.5133 0.1525 0.068 Uiso calc 1 . . C C14 0.8399(5) 0.11176(17) 0.1661(2) 0.0471(8) Uani d 1 . . H H14A 0.9167 0.1361 0.1259 0.071 Uiso calc 1 . . H H14B 0.7787 0.0631 0.1436 0.071 Uiso calc 1 . . H H14C 0.9415 0.1026 0.2180 0.071 Uiso calc 1 . . C C2 1.2285(5) 0.42692(19) 0.1493(2) 0.0496(9) Uani d 1 . . H H2A 1.2459 0.4567 0.2006 0.074 Uiso calc 1 . . H H2B 1.2856 0.4560 0.1068 0.074 Uiso calc 1 . . H H2C 1.3083 0.3788 0.1597 0.074 Uiso calc 1 . . C C8 1.0244(5) 0.40142(17) 0.44750(16) 0.0407(8) Uani d 1 . . H H8A 1.1099 0.3544 0.4564 0.061 Uiso calc 1 . . H H8B 1.0137 0.4243 0.5012 0.061 Uiso calc 1 . . H H8C 1.0951 0.4374 0.4151 0.061 Uiso calc 1 . . C C9 0.6542(6) 0.45350(17) 0.38647(18) 0.0476(8) Uani d 1 . . H H9A 0.7228 0.4919 0.3562 0.071 Uiso calc 1 . . H H9B 0.6351 0.4744 0.4401 0.071 Uiso calc 1 . . H H9C 0.5125 0.4396 0.3541 0.071 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0289(4) 0.0256(4) 0.0205(3) 0.0015(3) 0.0085(3) 0.0032(3) C10 0.0213(13) 0.0238(13) 0.0168(11) 0.0008(10) 0.0048(10) 0.0025(10) C15 0.0372(16) 0.0275(14) 0.0178(12) -0.0032(12) 0.0077(11) -0.0036(10) C6 0.0284(14) 0.0279(14) 0.0174(12) -0.0012(11) 0.0039(11) -0.0011(10) C5 0.0401(17) 0.0269(14) 0.0228(13) -0.0082(12) 0.0077(12) -0.0035(11) C11 0.0283(14) 0.0233(13) 0.0212(12) 0.0003(11) 0.0043(11) -0.0005(10) C4 0.0358(16) 0.0297(15) 0.0190(12) -0.0034(12) 0.0068(11) 0.0003(11) O1 0.0590(14) 0.0250(10) 0.0292(10) 0.0063(9) 0.0137(10) 0.0051(8) O2 0.0431(13) 0.0460(12) 0.0184(9) -0.0037(9) 0.0036(9) 0.0068(8) N1 0.0286(13) 0.0448(14) 0.0326(12) -0.0001(11) 0.0128(11) 0.0007(11) C17 0.0423(19) 0.053(2) 0.063(2) -0.0197(15) 0.0294(17) -0.0063(17) C16 0.0294(19) 0.123(4) 0.059(2) -0.014(2) 0.0122(17) -0.030(2) C12 0.0473(18) 0.0251(14) 0.0221(13) -0.0042(12) 0.0088(12) -0.0015(11) C7 0.0442(17) 0.0251(14) 0.0197(12) -0.0084(12) 0.0115(12) -0.0048(11) C1 0.0504(18) 0.0296(15) 0.0224(13) -0.0063(13) 0.0152(13) -0.0008(11) C13 0.060(2) 0.0442(19) 0.0360(16) -0.0173(16) -0.0084(16) -0.0013(14) C3 0.060(2) 0.0423(19) 0.0371(16) -0.0001(16) 0.0160(16) 0.0155(14) C14 0.059(2) 0.0336(17) 0.0517(19) -0.0011(15) 0.0181(17) -0.0145(15) C2 0.047(2) 0.055(2) 0.0497(19) -0.0071(16) 0.0182(16) 0.0124(16) C8 0.056(2) 0.0432(18) 0.0215(13) -0.0145(15) 0.0028(14) -0.0060(13) C9 0.070(2) 0.0402(18) 0.0353(16) 0.0090(16) 0.0172(16) -0.0109(14) _geom_special_details ; All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C10 . 1.777(2) ? S1 O1 . 1.4193(19) ? S1 O2 . 1.4300(19) ? S1 N1 . 1.649(2) ? C10 C6 . 1.410(3) ? C10 C11 . 1.410(3) ? C15 H15 . 0.9500 ? C15 C11 . 1.388(3) ? C15 C4 . 1.374(4) ? C6 C5 . 1.380(3) ? C6 C7 . 1.526(3) ? C5 H5 . 0.9500 ? C5 C4 . 1.389(3) ? C11 C12 . 1.518(4) ? C4 C1 . 1.516(3) ? N1 C17 . 1.473(3) ? N1 C16 . 1.456(4) ? C17 H17A . 0.9900 ? C17 H17B . 0.9900 ? C17 C16 . 1.455(5) ? C16 H16A . 0.9900 ? C16 H16B . 0.9900 ? C12 H12 . 1.0000 ? C12 C13 . 1.523(4) ? C12 C14 . 1.526(4) ? C7 H7 . 1.0000 ? C7 C8 . 1.526(4) ? C7 C9 . 1.520(4) ? C1 H1 . 1.0000 ? C1 C3 . 1.524(4) ? C1 C2 . 1.517(4) ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C3 H3A . 0.9800 ? C3 H3B . 0.9800 ? C3 H3C . 0.9800 ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? C2 H2A . 0.9800 ? C2 H2B . 0.9800 ? C2 H2C . 0.9800 ? C8 H8A . 0.9800 ? C8 H8B . 0.9800 ? C8 H8C . 0.9800 ? C9 H9A . 0.9800 ? C9 H9B . 0.9800 ? C9 H9C . 0.9800 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 S1 C10 . . 111.10(11) ? O1 S1 O2 . . 115.43(12) ? O1 S1 N1 . . 112.65(12) ? O2 S1 C10 . . 109.23(11) ? O2 S1 N1 . . 105.67(12) ? N1 S1 C10 . . 101.77(11) ? C6 C10 S1 . . 117.51(17) ? C6 C10 C11 . . 120.9(2) ? C11 C10 S1 . . 121.32(19) ? C11 C15 H15 . . 118.3 ? C4 C15 H15 . . 118.3 ? C4 C15 C11 . . 123.4(2) ? C10 C6 C7 . . 125.5(2) ? C5 C6 C10 . . 117.8(2) ? C5 C6 C7 . . 116.7(2) ? C6 C5 H5 . . 118.6 ? C6 C5 C4 . . 122.7(2) ? C4 C5 H5 . . 118.6 ? C10 C11 C12 . . 126.2(2) ? C15 C11 C10 . . 117.1(2) ? C15 C11 C12 . . 116.6(2) ? C15 C4 C5 . . 117.5(2) ? C15 C4 C1 . . 121.6(2) ? C5 C4 C1 . . 120.9(2) ? C17 N1 S1 . . 116.0(2) ? C16 N1 S1 . . 116.1(2) ? C16 N1 C17 . . 59.5(2) ? N1 C17 H17A . . 117.8 ? N1 C17 H17B . . 117.8 ? H17A C17 H17B . . 114.9 ? C16 C17 N1 . . 59.7(2) ? C16 C17 H17A . . 117.8 ? C16 C17 H17B . . 117.8 ? N1 C16 H16A . . 117.7 ? N1 C16 H16B . . 117.7 ? C17 C16 N1 . . 60.8(2) ? C17 C16 H16A . . 117.7 ? C17 C16 H16B . . 117.7 ? H16A C16 H16B . . 114.8 ? C11 C12 H12 . . 107.9 ? C11 C12 C13 . . 110.9(2) ? C11 C12 C14 . . 111.0(2) ? C13 C12 H12 . . 107.9 ? C13 C12 C14 . . 111.1(2) ? C14 C12 H12 . . 107.9 ? C6 C7 H7 . . 107.9 ? C8 C7 C6 . . 110.4(2) ? C8 C7 H7 . . 107.9 ? C9 C7 C6 . . 110.6(2) ? C9 C7 H7 . . 107.9 ? C9 C7 C8 . . 112.1(2) ? C4 C1 H1 . . 107.8 ? C4 C1 C3 . . 111.1(2) ? C4 C1 C2 . . 111.3(2) ? C3 C1 H1 . . 107.8 ? C2 C1 H1 . . 107.8 ? C2 C1 C3 . . 110.9(2) ? C12 C13 H13A . . 109.5 ? C12 C13 H13B . . 109.5 ? C12 C13 H13C . . 109.5 ? H13A C13 H13B . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C1 C3 H3A . . 109.5 ? C1 C3 H3B . . 109.5 ? C1 C3 H3C . . 109.5 ? H3A C3 H3B . . 109.5 ? H3A C3 H3C . . 109.5 ? H3B C3 H3C . . 109.5 ? C12 C14 H14A . . 109.5 ? C12 C14 H14B . . 109.5 ? C12 C14 H14C . . 109.5 ? H14A C14 H14B . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C1 C2 H2A . . 109.5 ? C1 C2 H2B . . 109.5 ? C1 C2 H2C . . 109.5 ? H2A C2 H2B . . 109.5 ? H2A C2 H2C . . 109.5 ? H2B C2 H2C . . 109.5 ? C7 C8 H8A . . 109.5 ? C7 C8 H8B . . 109.5 ? C7 C8 H8C . . 109.5 ? H8A C8 H8B . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? C7 C9 H9A . . 109.5 ? C7 C9 H9B . . 109.5 ? C7 C9 H9C . . 109.5 ? H9A C9 H9B . . 109.5 ? H9A C9 H9C . . 109.5 ? H9B C9 H9C . . 109.5 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S1 C10 C6 C5 . . . . 166.7(2) ? S1 C10 C6 C7 . . . . -13.6(3) ? S1 C10 C11 C15 . . . . -166.5(2) ? S1 C10 C11 C12 . . . . 15.3(4) ? S1 N1 C17 C16 . . . . -106.4(3) ? S1 N1 C16 C17 . . . . 106.1(2) ? C10 S1 N1 C17 . . . . 154.1(2) ? C10 S1 N1 C16 . . . . 87.0(2) ? C10 C6 C5 C4 . . . . 1.6(4) ? C10 C6 C7 C8 . . . . 112.8(3) ? C10 C6 C7 C9 . . . . -122.6(3) ? C10 C11 C12 C13 . . . . 125.2(3) ? C10 C11 C12 C14 . . . . -110.8(3) ? C15 C11 C12 C13 . . . . -52.9(3) ? C15 C11 C12 C14 . . . . 71.0(3) ? C15 C4 C1 C3 . . . . 120.4(3) ? C15 C4 C1 C2 . . . . -115.5(3) ? C6 C10 C11 C15 . . . . 7.2(4) ? C6 C10 C11 C12 . . . . -170.9(2) ? C6 C5 C4 C15 . . . . 3.8(4) ? C6 C5 C4 C1 . . . . -177.1(3) ? C5 C6 C7 C8 . . . . -67.6(3) ? C5 C6 C7 C9 . . . . 57.1(3) ? C5 C4 C1 C3 . . . . -58.7(4) ? C5 C4 C1 C2 . . . . 65.4(3) ? C11 C10 C6 C5 . . . . -7.3(4) ? C11 C10 C6 C7 . . . . 172.4(3) ? C11 C15 C4 C5 . . . . -3.9(4) ? C11 C15 C4 C1 . . . . 177.0(3) ? C4 C15 C11 C10 . . . . -1.5(4) ? C4 C15 C11 C12 . . . . 176.8(2) ? O1 S1 C10 C6 . . . . -162.51(19) ? O1 S1 C10 C11 . . . . 11.4(3) ? O1 S1 N1 C17 . . . . 35.1(2) ? O1 S1 N1 C16 . . . . -32.0(3) ? O2 S1 C10 C6 . . . . -34.0(2) ? O2 S1 C10 C11 . . . . 139.9(2) ? O2 S1 N1 C17 . . . . -91.8(2) ? O2 S1 N1 C16 . . . . -158.9(2) ? N1 S1 C10 C6 . . . . 77.4(2) ? N1 S1 C10 C11 . . . . -108.7(2) ? C7 C6 C5 C4 . . . . -178.1(3) ? _shelx_hkl_file ; 0 0 2 544.69 8.91 0 0 3 -1.35 0.79 0 0 -3 0.84 0.38 0 0 -3 -0.76 0.62 0 0 -4 9246.02 47.31 0 0 4 9574.58 53.43 0 0 5 -2.00 1.22 0 0 -5 -0.76 1.12 0 0 -5 0.59 0.69 0 0 -6 2.08 1.14 0 0 6 1.59 1.15 0 0 -6 2.44 1.45 0 0 -7 0.16 0.97 0 0 7 -1.01 1.24 0 0 -7 1.33 1.00 0 0 -8 31.73 4.31 0 0 -8 32.43 3.92 0 0 8 38.76 4.94 0 0 -9 -0.39 1.06 0 0 9 0.21 1.27 0 0 10 2.69 1.24 0 0 -10 2.08 1.20 0 0 11 -6.53 2.54 0 0 -11 0.60 0.80 0 0 -12 190.59 11.78 0 0 12 193.20 13.70 0 0 -13 2.68 1.75 0 0 13 -0.61 1.39 0 0 14 370.43 20.53 0 0 -14 296.60 15.83 0 0 -15 0.68 0.87 0 0 15 2.47 2.00 0 0 16 49.25 8.03 0 0 -16 58.76 7.53 0 0 -20 0.06 2.94 0 0 -21 -4.04 3.44 0 1 2 2028.05 20.63 0 -1 3 245.88 6.42 0 1 3 233.97 8.25 0 -1 -3 241.98 8.22 0 1 -3 242.37 6.29 0 -1 -4 1688.30 24.31 0 1 -4 1686.37 19.64 0 1 4 1651.04 24.48 0 -1 4 1705.93 20.59 0 1 -5 214.16 8.11 0 -1 -5 215.42 9.63 0 1 5 194.48 9.23 0 -1 5 216.25 8.44 0 -1 6 47.54 4.49 0 -1 -6 48.51 4.95 0 1 6 44.29 4.78 0 1 -6 47.54 4.35 0 -1 -6 30.61 2.98 0 1 -6 44.82 4.34 0 -1 7 401.06 13.97 0 -1 -7 403.58 15.34 0 1 -7 359.73 13.54 0 -1 -7 373.56 11.29 0 1 -7 407.21 13.56 0 1 7 375.68 15.13 0 1 -8 0.42 0.97 0 1 -8 0.23 0.62 0 -1 -8 -1.00 0.78 0 -1 8 -0.05 1.01 0 1 8 0.31 1.13 0 1 -9 2.25 1.30 0 -1 -9 3.68 1.35 0 -1 9 3.66 1.68 0 1 -9 2.53 1.53 0 1 9 1.55 1.01 0 1 -10 277.50 13.71 0 1 10 292.89 16.08 0 -1 10 289.72 14.67 0 -1 -10 275.90 12.00 0 1 11 41.47 6.51 0 -1 11 45.53 6.21 0 1 -11 36.28 5.62 0 -1 -11 38.77 4.76 0 1 -12 2.08 1.53 0 -1 -12 0.92 1.43 0 -1 12 1.06 1.33 0 1 12 0.36 1.73 0 -1 13 2.66 1.19 0 -1 -13 -0.14 1.19 0 1 13 2.44 1.74 0 1 -13 -0.08 1.35 0 1 -14 270.02 15.87 0 -1 14 278.39 17.13 0 -1 -14 273.54 14.53 0 1 14 287.99 18.94 0 1 15 21.58 5.66 0 -1 -15 23.26 4.31 0 1 -15 25.47 5.01 0 -1 15 25.78 5.73 0 1 -16 23.26 5.07 0 -1 16 16.33 4.77 0 1 16 16.24 5.47 0 1 17 4.67 3.01 0 1 -20 4.38 2.64 0 1 -21 12.65 5.84 0 2 2 154.56 6.61 0 2 3 205.02 8.49 0 -2 -3 207.30 8.59 0 2 -3 184.76 5.20 0 -2 -4 97.48 6.45 0 2 -4 98.44 4.43 0 2 4 94.72 6.36 0 -2 4 97.94 4.48 0 -2 -5 389.28 13.87 0 2 5 368.45 13.79 0 -2 5 361.16 10.06 0 2 -5 374.70 9.67 0 2 -6 44.66 3.78 0 -2 -6 39.63 3.04 0 -2 6 41.48 3.96 0 -2 -6 50.08 5.31 0 2 6 45.84 5.21 0 2 7 0.21 1.15 0 2 -7 0.06 0.61 0 -2 7 0.43 0.73 0 2 -7 -1.41 1.31 0 -2 -7 0.81 0.72 0 -2 -8 50.19 4.17 0 2 -8 47.18 5.78 0 -2 8 48.41 4.94 0 2 8 58.58 6.56 0 2 -8 54.03 4.99 0 -2 9 74.49 6.58 0 -2 -9 67.63 5.29 0 2 -9 84.64 6.67 0 2 9 82.69 8.49 0 2 -9 76.12 7.27 0 2 -10 15.19 3.54 0 2 10 16.03 3.91 0 -2 -10 14.63 2.69 0 -2 10 19.82 3.74 0 2 -10 21.71 3.80 0 2 11 4.43 2.28 0 -2 11 3.55 1.99 0 -2 -11 3.87 1.57 0 2 -11 4.53 2.31 0 2 -12 178.63 13.37 0 2 12 202.30 15.36 0 -2 12 213.12 13.15 0 -2 -12 189.84 10.33 0 2 13 83.57 10.18 0 2 -13 78.49 8.63 0 -2 -13 60.02 6.21 0 -2 13 65.70 7.92 0 2 -14 21.66 4.83 0 -2 -14 17.61 3.51 0 2 14 23.93 5.81 0 -2 14 18.91 4.33 0 -2 15 16.16 4.49 0 2 15 17.50 4.75 0 2 -15 19.58 4.65 0 2 -16 11.57 3.87 0 2 16 5.97 2.94 0 2 17 2.93 2.96 0 2 -17 2.64 2.45 0 2 18 23.95 7.36 0 2 -20 8.70 5.02 0 2 -21 5.83 5.47 0 3 2 1230.15 21.01 0 3 3 57.98 5.16 0 3 -4 14.34 1.73 0 3 4 15.66 2.87 0 -3 -5 249.57 12.06 0 3 5 225.85 11.50 0 3 -5 256.81 7.61 0 3 -6 181.91 7.13 0 -3 6 172.28 7.47 0 3 6 183.31 11.00 0 3 7 657.94 22.15 0 -3 7 611.94 16.01 0 -3 -7 637.02 11.14 0 3 -8 20.98 3.67 0 3 -8 21.75 2.98 0 -3 8 20.16 3.17 0 -3 -8 21.58 2.38 0 3 8 16.93 3.76 0 -3 -9 11.67 2.03 0 3 -9 13.08 2.53 0 3 9 11.91 3.41 0 -3 9 10.90 2.68 0 3 -9 13.09 3.47 0 -3 -10 31.77 3.53 0 3 -10 31.41 4.05 0 -3 10 33.64 4.81 0 3 -10 35.11 5.41 0 3 10 33.26 5.70 0 -3 -11 303.59 11.30 0 3 -11 281.25 16.38 0 3 11 314.50 18.58 0 -3 11 304.55 14.70 0 3 -11 319.82 13.84 0 3 12 128.92 12.69 0 3 -12 120.20 10.89 0 -3 12 128.18 10.02 0 -3 -12 124.96 7.66 0 -3 -13 0.40 0.85 0 -3 13 -2.84 2.02 0 3 -13 0.42 1.93 0 3 13 -2.41 1.92 0 -3 -14 183.96 10.16 0 3 -14 143.82 13.22 0 -3 14 157.89 12.30 0 3 14 178.50 16.12 0 3 15 44.56 8.50 0 3 -15 44.32 7.15 0 3 -16 5.12 2.76 0 3 16 10.49 3.24 0 3 17 20.86 6.13 0 3 -17 17.46 4.65 0 3 18 21.17 6.44 0 3 -19 3.83 3.21 0 3 -20 -1.23 3.14 0 3 -21 54.13 12.68 0 4 2 238.60 10.19 0 4 -2 242.17 5.83 0 4 3 3889.95 44.31 0 4 4 2.85 1.60 0 4 -5 8.86 1.44 0 4 5 8.58 2.59 0 4 -6 284.89 8.53 0 4 6 266.85 14.17 0 4 7 988.30 28.60 0 4 -7 1062.71 18.16 0 -4 -8 57.36 2.88 0 4 8 52.25 6.93 0 4 -8 57.22 4.42 0 4 -9 156.16 11.79 0 -4 9 143.19 8.99 0 -4 -9 163.80 5.60 0 4 -9 167.94 8.35 0 4 9 154.62 12.39 0 4 -10 176.73 9.25 0 4 -10 157.67 12.09 0 -4 10 164.23 9.83 0 -4 -10 171.91 6.47 0 4 10 164.81 13.26 0 4 -11 229.48 11.09 0 4 11 226.67 16.32 0 -4 -11 219.51 7.96 0 -4 11 226.75 11.96 0 4 -11 204.88 14.53 0 4 -12 276.75 12.77 0 4 -12 274.44 17.28 0 -4 -12 277.57 9.65 0 4 12 276.47 18.76 0 -4 12 294.29 14.32 0 4 -13 56.66 7.94 0 -4 13 55.28 6.63 0 -4 -13 48.61 4.41 0 4 13 49.17 8.45 0 -4 14 3.20 1.59 0 4 14 1.80 1.66 0 4 -14 1.42 1.66 0 4 15 197.99 17.82 0 4 -15 189.49 15.59 0 4 16 15.55 5.15 0 4 -16 18.98 5.33 0 4 -17 0.98 2.10 0 4 17 -0.20 1.96 0 4 -18 29.62 8.12 0 4 -18 32.69 6.85 0 4 18 35.40 8.33 0 4 19 41.61 9.18 0 4 -19 51.27 11.61 0 4 -20 3.39 2.10 0 4 -21 8.02 5.44 0 5 2 52.78 5.34 0 5 3 3.82 2.20 0 5 -3 6.08 1.34 0 5 4 31.40 4.87 0 5 5 519.32 19.43 0 5 -5 486.56 10.93 0 5 -6 9.29 1.72 0 5 6 11.70 3.26 0 5 7 -0.48 1.99 0 5 -7 1.70 1.04 0 5 -8 26.06 2.95 0 5 8 24.18 5.28 0 5 9 7.93 3.39 0 5 -9 11.47 3.52 0 5 -9 9.18 1.93 0 5 10 0.57 1.59 0 5 -10 0.75 1.99 0 5 -10 1.06 0.78 0 5 -11 35.74 4.10 0 5 11 39.53 6.91 0 5 -11 30.54 5.89 0 5 12 193.46 16.15 0 5 -12 194.48 15.19 0 5 -12 206.21 10.39 0 5 13 20.45 5.46 0 5 -13 27.92 6.17 0 5 -14 81.93 10.20 0 5 14 91.47 12.43 0 5 -15 55.79 8.77 0 5 15 65.11 10.76 0 5 -16 57.09 9.52 0 5 16 57.13 10.37 0 5 -17 111.96 14.86 0 5 -17 110.00 12.99 0 5 17 123.16 15.83 0 5 -18 2.93 2.89 0 5 -18 -1.11 3.71 0 5 -19 24.20 8.02 0 5 19 8.29 4.87 0 5 -20 -0.14 1.97 0 5 -21 0.20 3.52 0 6 2 2.65 1.65 0 6 3 380.84 15.79 0 6 -3 165.29 5.98 0 6 4 102.92 8.65 0 6 -4 95.00 5.50 0 6 5 315.91 15.96 0 6 5 251.67 8.67 0 6 -6 74.30 4.58 0 6 6 80.29 8.42 0 6 7 164.80 13.08 0 6 -7 154.86 6.78 0 6 8 105.16 10.71 0 6 -8 89.66 5.46 0 6 -9 7.00 1.64 0 6 9 10.07 3.85 0 6 -10 20.09 5.16 0 6 -10 25.21 3.20 0 6 10 26.35 6.04 0 6 -11 169.52 14.20 0 6 -11 166.25 8.32 0 6 11 159.09 14.66 0 6 12 95.60 11.57 0 6 -12 97.81 11.13 0 6 -13 -0.51 1.23 0 6 13 0.77 2.27 0 6 -14 15.78 5.13 0 6 14 16.85 5.39 0 6 15 390.70 26.62 0 6 -15 361.19 23.40 0 6 16 29.16 7.59 0 6 -16 28.10 6.85 0 6 -16 26.07 6.81 0 6 -17 0.98 1.77 0 6 17 4.34 3.75 0 6 -17 1.22 1.89 0 6 18 31.06 8.48 0 6 -18 17.79 6.22 0 6 -18 17.11 5.56 0 6 -19 54.35 11.06 0 6 -19 44.26 9.17 0 6 19 53.85 11.65 0 6 20 28.70 8.64 0 6 -20 20.11 7.03 0 6 -21 9.80 4.05 0 7 2 1.20 1.55 0 7 3 250.74 13.72 0 7 -3 250.77 6.57 0 7 4 165.06 11.62 0 7 -4 185.83 7.60 0 7 -5 273.44 10.55 0 7 5 280.43 16.03 0 7 -6 34.86 4.31 0 7 6 52.93 3.25 0 7 6 38.91 6.08 0 7 -7 157.83 6.94 0 7 7 188.60 14.41 0 7 8 15.04 3.94 0 7 -8 9.51 1.65 0 7 9 7.97 2.41 0 7 -9 11.73 2.11 0 7 -10 11.90 4.00 0 7 -10 6.72 1.51 0 7 10 12.02 4.21 0 7 -11 17.12 2.59 0 7 11 16.42 4.82 0 7 -11 17.57 5.09 0 7 -12 12.71 3.78 0 7 12 8.06 3.32 0 7 13 106.43 13.02 0 7 -13 107.70 12.68 0 7 14 22.50 6.74 0 7 -14 16.05 4.60 0 7 -14 16.82 5.06 0 7 15 13.19 4.95 0 7 -15 17.31 5.02 0 7 -15 20.36 5.48 0 7 -16 5.06 2.74 0 7 -16 9.87 4.02 0 7 16 15.54 5.51 0 7 -17 117.57 15.13 0 7 -17 100.17 13.36 0 7 17 106.57 15.94 0 7 -18 82.86 12.50 0 7 -18 77.40 12.75 0 7 18 81.00 14.10 0 7 19 -4.34 3.15 0 7 -19 2.81 3.46 0 7 -19 -2.00 2.80 0 7 -20 33.51 8.84 0 7 20 34.80 9.45 0 7 -21 21.14 7.34 0 8 2 125.87 9.86 0 -8 -2 82.32 3.87 0 8 3 208.95 12.96 0 8 -3 198.65 5.15 0 8 -4 176.54 6.74 0 8 4 172.62 12.49 0 8 5 19.26 4.21 0 8 -5 16.17 2.75 0 8 -6 8.51 2.05 0 8 6 6.65 2.61 0 8 6 2.34 1.37 0 8 -7 32.93 4.43 0 8 -7 27.62 3.02 0 8 7 25.63 2.03 0 8 7 32.02 6.26 0 8 -8 97.74 8.46 0 8 8 103.97 11.56 0 8 -9 0.95 0.76 0 8 -9 0.69 0.58 0 8 10 3.23 3.00 0 8 -10 0.15 0.41 0 8 -10 -0.38 1.19 0 8 -10 1.69 1.33 0 8 -11 149.27 12.62 0 8 -11 125.40 13.52 0 8 11 155.36 15.38 0 8 -12 18.33 5.04 0 8 -12 12.86 4.49 0 8 12 21.07 6.12 0 8 -13 0.91 1.96 0 8 -13 1.80 1.81 0 8 -14 5.16 2.52 0 8 -14 -0.02 1.77 0 8 14 2.02 2.80 0 8 15 73.43 12.42 0 8 -15 76.74 11.62 0 8 -15 69.99 10.48 0 8 -16 59.71 10.29 0 8 -16 57.71 10.27 0 8 16 69.47 12.61 0 8 -17 -2.25 3.66 0 8 17 4.09 3.24 0 8 -17 4.93 2.90 0 8 18 5.24 5.33 0 8 -18 6.09 2.53 0 8 -18 6.84 3.68 0 8 -19 45.81 10.19 0 8 19 45.15 10.72 0 8 -19 52.55 10.88 0 8 -20 34.37 8.94 0 8 20 37.74 9.88 0 8 -21 32.88 9.24 0 9 1 521.96 20.24 0 9 -2 3.46 0.93 0 9 2 6.13 2.59 0 -9 -3 212.62 8.04 0 9 3 209.01 13.73 0 9 4 4.55 2.54 0 9 -4 4.29 1.03 0 9 -5 281.05 9.85 0 9 5 274.17 16.86 0 9 -6 -0.68 0.95 0 9 6 6.28 3.45 0 9 7 233.50 16.93 0 9 -7 228.45 11.71 0 9 7 263.90 8.53 0 9 8 59.36 8.86 0 9 -8 51.32 4.34 0 9 -8 62.93 6.51 0 9 9 17.93 5.34 0 9 -9 6.40 1.46 0 9 -9 24.37 4.60 0 9 -10 5.66 3.53 0 9 10 9.62 4.57 0 9 -10 11.07 3.36 0 9 -11 4.78 3.20 0 9 -11 4.47 2.48 0 9 11 3.09 2.53 0 9 -12 6.07 3.60 0 9 -12 6.48 3.79 0 9 12 4.82 2.20 0 9 -13 198.39 18.57 0 9 13 219.83 19.95 0 9 -13 195.39 16.06 0 9 -14 26.12 6.04 0 9 14 23.01 6.76 0 9 -14 27.03 7.37 0 9 -15 12.45 4.92 0 9 15 8.29 3.60 0 9 -15 6.78 3.93 0 9 16 14.03 5.60 0 9 -16 13.46 4.55 0 9 -16 7.62 3.43 0 9 -17 71.69 12.33 0 9 -17 77.29 12.14 0 9 17 74.19 13.50 0 9 -18 45.84 9.95 0 9 18 49.02 11.71 0 9 -18 47.21 10.20 0 9 -19 1.81 2.55 0 9 -19 2.54 3.13 0 9 19 -0.55 3.65 0 9 -20 4.71 3.12 0 9 -20 2.71 3.02 0 9 20 3.99 3.54 0 9 21 7.64 5.51 0 -10 -1 0.46 0.67 0 10 1 1.86 1.43 0 10 2 77.10 8.46 0 -10 -3 71.77 4.34 0 10 3 74.45 8.61 0 10 4 219.46 15.56 0 10 -4 247.73 5.84 0 10 -5 64.22 4.33 0 10 5 62.91 8.63 0 10 -6 43.64 4.29 0 10 6 43.08 7.22 0 10 -7 0.50 1.00 0 10 7 0.57 1.73 0 10 7 1.47 0.69 0 10 8 326.35 21.57 0 10 8 285.95 7.42 0 10 -8 242.85 10.16 0 10 8 201.63 6.49 0 10 -8 345.37 15.62 0 10 -9 229.63 13.61 0 10 9 226.50 18.52 0 10 10 52.62 9.11 0 10 -10 67.33 10.16 0 10 -10 55.69 7.28 0 10 11 -0.92 2.46 0 10 -11 0.45 2.10 0 10 -11 3.73 3.07 0 10 12 22.52 6.06 0 10 -12 25.25 6.33 0 10 -12 23.27 5.23 0 10 13 96.03 13.76 0 10 -13 98.20 11.22 0 10 -13 89.29 12.55 0 10 -14 5.88 3.38 0 10 -14 6.47 2.78 0 10 14 7.96 4.04 0 10 -15 -1.55 2.25 0 10 -15 0.38 1.69 0 10 15 4.22 3.40 0 10 -16 17.54 5.42 0 10 16 22.01 7.46 0 10 -16 14.57 5.94 0 10 -17 9.09 4.93 0 10 -17 5.97 3.13 0 10 17 6.03 3.77 0 10 18 21.08 8.77 0 10 -18 22.85 6.84 0 10 -18 26.38 7.76 0 10 19 6.10 4.72 0 10 -19 5.90 4.58 0 10 20 4.81 5.02 0 10 -20 5.00 3.54 0 11 0 0.97 0.95 0 11 1 71.89 8.31 0 -11 -1 66.55 3.71 0 11 2 238.40 15.45 0 11 3 -0.47 1.39 0 11 -3 1.46 0.41 0 -11 -4 0.57 0.90 0 11 4 1.49 2.13 0 11 -5 -0.43 0.50 0 11 5 1.69 2.39 0 11 6 182.52 15.60 0 11 -6 181.15 8.10 0 11 7 9.40 2.91 0 11 7 4.34 1.90 0 11 -7 12.04 2.55 0 11 -8 15.49 3.65 0 11 -8 11.13 2.25 0 11 8 17.94 2.20 0 11 8 22.31 5.67 0 11 -9 110.16 9.83 0 11 9 117.02 13.57 0 11 -10 277.31 21.35 0 11 -10 285.92 16.08 0 11 10 290.74 22.40 0 11 -11 -0.46 2.66 0 11 -11 -0.08 1.27 0 11 11 2.87 2.21 0 11 -12 2.89 1.87 0 11 12 4.68 3.44 0 11 -12 -0.49 1.48 0 11 13 1.71 2.78 0 11 -13 -0.86 1.66 0 11 -13 1.30 1.61 0 11 14 62.33 11.85 0 11 -14 66.46 9.66 0 11 -14 59.10 11.23 0 11 -15 35.08 7.48 0 11 15 44.20 10.37 0 11 -15 21.91 7.11 0 11 -16 8.30 4.33 0 11 16 6.86 4.37 0 11 17 15.22 6.35 0 11 -17 11.95 5.34 0 11 -18 33.80 9.41 0 11 18 28.14 9.42 0 11 19 -6.77 5.73 0 11 -19 0.84 1.79 0 11 -20 0.18 3.06 0 12 0 207.65 14.42 0 -12 -1 6.60 1.21 0 12 1 7.18 3.06 0 12 -1 10.89 3.28 0 -12 -1 5.49 0.96 0 -12 -2 0.38 0.96 0 12 2 -1.29 1.80 0 12 3 49.08 7.77 0 12 4 297.34 19.07 0 12 -4 266.41 11.63 0 -12 -5 163.06 8.82 0 12 5 221.21 17.54 0 12 6 2.50 2.73 0 12 -6 2.26 0.63 0 12 7 93.00 11.81 0 12 7 88.98 6.68 0 12 -7 103.53 6.70 0 12 8 230.59 19.38 0 12 -8 235.61 11.49 0 12 9 22.65 5.86 0 12 -9 19.89 3.89 0 12 -10 22.56 4.50 0 12 -10 30.87 7.53 0 12 10 28.54 7.68 0 12 -11 4.07 3.20 0 12 -11 4.95 2.61 0 12 11 8.79 3.95 0 12 12 3.42 1.95 0 12 -12 4.22 2.00 0 12 -12 5.26 2.91 0 12 13 3.03 3.21 0 12 -13 4.25 2.93 0 12 14 10.66 4.85 0 12 -14 0.94 2.15 0 12 15 5.70 4.48 0 12 -15 5.31 3.14 0 12 16 2.76 2.64 0 12 -16 2.76 2.64 0 12 -17 38.41 9.98 0 12 17 39.11 10.56 0 -12 -18 0.42 3.53 0 12 -18 3.32 3.22 0 12 18 -5.69 4.98 0 12 -19 6.92 3.16 0 13 0 0.65 1.56 0 13 1 23.41 5.25 0 13 -1 22.95 5.03 0 13 -2 320.67 17.75 0 -13 -2 299.75 9.96 0 13 2 318.35 19.67 0 13 3 43.41 7.38 0 13 -3 43.87 6.43 0 13 -4 3.06 1.09 0 13 4 4.65 3.23 0 13 5 104.45 12.18 0 13 6 339.52 22.72 0 13 7 -0.07 0.89 0 13 7 0.37 2.88 0 13 8 102.47 13.54 0 13 9 0.79 2.41 0 13 -10 225.26 20.77 0 13 10 253.57 22.12 0 13 11 0.57 2.52 0 13 -11 1.15 2.34 0 13 -12 51.34 10.22 0 13 12 65.70 11.71 0 13 -13 -3.46 4.34 0 13 13 -0.76 2.60 0 13 14 57.92 11.83 0 13 -14 49.90 10.79 0 13 -15 102.64 15.85 0 13 15 84.27 14.65 0 13 16 3.53 2.03 0 13 -16 7.95 4.11 0 -13 -17 5.43 3.52 0 13 -17 -1.18 3.28 0 13 17 0.79 3.27 0 -13 -18 5.55 4.41 0 13 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76.06 14.62 7 3 -4 1.11 2.93 7 -3 -4 1.07 2.72 -7 3 4 -4.68 3.56 7 3 -5 -6.28 4.74 7 -3 -5 2.18 3.31 -7 3 5 4.26 3.93 7 3 -6 49.09 12.39 7 -3 -6 66.76 13.79 -7 3 6 32.42 11.15 7 3 -7 50.72 11.78 7 -3 -7 45.79 11.31 7 3 -8 0.94 3.19 7 -3 -8 0.27 3.43 7 3 -9 11.60 5.45 7 -3 -9 7.84 5.03 7 3 -10 118.11 19.54 7 -3 -10 113.44 19.21 7 3 -11 15.41 7.43 7 -3 -11 10.61 5.41 7 3 -12 -1.65 5.26 7 -3 -12 -2.15 2.58 7 3 -13 21.34 7.43 7 -3 -13 33.03 10.62 -7 -4 -8 -0.81 3.37 -7 -4 -7 -0.02 3.45 -7 4 -7 8.96 4.13 -7 -4 -6 5.31 4.51 -7 4 -6 -1.73 4.29 -7 -4 -5 10.52 7.66 -7 4 -5 8.61 5.41 7 -4 4 -3.04 4.16 7 4 4 -1.25 3.60 -7 -4 -4 8.85 5.94 -7 4 -4 12.54 7.16 7 -4 3 -5.18 6.79 7 4 3 3.99 4.50 -7 -4 -3 16.30 8.17 -7 4 -3 17.26 7.39 7 -4 2 4.12 5.18 7 4 2 6.58 3.10 7 -4 1 -1.05 2.28 7 4 1 7.00 6.11 -7 4 -1 8.38 6.16 7 -4 0 3.23 4.00 7 4 0 11.61 5.31 7 4 -1 39.04 10.00 7 -4 -1 35.02 10.85 -7 4 1 36.26 9.51 7 4 -2 4.49 3.35 7 -4 -2 -2.58 2.79 -7 4 2 2.14 4.25 7 4 -3 15.61 7.17 7 -4 -3 13.58 6.52 -7 4 3 24.52 9.17 7 4 -4 5.15 2.67 7 -4 -4 1.69 4.42 -7 4 4 1.05 2.06 7 4 -5 23.70 8.06 7 -4 -5 20.88 7.83 -7 4 5 6.29 5.03 7 4 -6 2.03 2.97 7 -4 -6 5.73 4.59 -7 4 6 5.82 4.61 7 4 -7 14.54 6.97 -7 4 7 8.96 5.89 7 -4 -7 20.97 7.53 7 4 -8 1.49 2.78 7 -4 -8 3.77 3.69 7 4 -9 20.91 8.33 7 -4 -9 17.65 7.86 7 4 -10 24.91 9.47 7 -4 -10 34.32 10.53 7 4 -11 46.36 12.69 7 -4 -11 38.05 10.59 7 4 -12 80.79 15.54 7 -4 -12 49.64 13.78 7 4 -13 17.97 7.33 7 -4 -13 22.41 10.27 -7 -5 -8 4.49 5.67 -7 5 -6 8.82 4.83 -7 5 -5 1.26 2.31 7 -5 4 -2.77 5.32 7 5 4 -0.18 4.69 -7 5 -4 -1.15 2.43 7 -5 3 0.81 4.05 7 5 3 -2.86 4.76 7 -5 2 0.79 3.57 7 5 2 -0.81 4.27 -7 5 -2 12.16 6.50 7 -5 1 14.60 7.79 7 5 1 21.71 8.16 7 -5 0 2.98 3.57 7 5 0 -1.06 6.32 -7 5 0 13.10 5.77 7 -5 -1 12.57 6.10 7 -5 -1 -0.04 2.46 7 5 -1 -1.94 3.58 -7 5 1 13.93 5.37 7 5 -2 -2.30 3.32 7 -5 -2 3.32 4.67 -7 5 2 8.20 5.11 7 5 -3 50.45 12.26 7 -5 -3 45.51 11.87 -7 5 3 64.69 13.09 7 5 -4 23.46 8.84 7 -5 -4 15.67 7.21 -7 5 4 4.88 4.58 7 5 -5 15.71 7.96 7 -5 -5 18.71 7.08 -7 5 5 21.31 8.29 7 5 -6 -0.03 2.34 7 -5 -6 5.11 4.84 -7 5 6 5.90 6.04 7 5 -7 14.73 6.87 7 -5 -7 25.55 8.52 -7 5 7 -0.57 4.34 7 5 -8 5.80 3.83 7 -5 -8 1.34 2.42 7 5 -9 -0.64 2.39 7 -5 -9 -0.08 3.24 7 5 -10 22.50 7.72 7 -5 -10 19.08 6.86 7 5 -11 8.58 6.34 7 -5 -11 -1.36 2.50 7 5 -12 25.34 8.85 7 -5 -12 20.06 9.52 7 5 -13 44.46 12.22 7 -5 -13 53.38 13.93 -7 6 -6 -4.82 4.52 -7 6 -5 1.47 4.68 7 -6 4 -2.21 5.99 7 6 4 -3.58 7.09 -7 6 -4 1.58 4.12 7 -6 3 1.85 3.86 7 6 3 -1.31 4.55 -7 6 -3 -2.49 3.68 7 -6 2 -2.93 4.08 7 6 2 5.18 2.72 7 -6 1 -1.19 2.26 7 6 1 13.73 8.84 -7 6 -1 20.41 7.45 7 -6 0 1.08 3.53 7 6 0 5.41 3.30 -7 6 0 4.54 4.04 7 -6 -1 3.25 3.80 7 6 -1 16.97 6.46 -7 6 1 12.50 5.60 7 6 -2 14.59 6.37 7 -6 -2 10.51 5.85 -7 6 2 16.56 6.30 7 6 -3 114.61 18.81 7 -6 -3 98.23 16.64 -7 6 3 105.53 16.60 7 6 -4 10.48 5.26 7 -6 -4 9.87 5.08 -7 6 4 7.89 6.00 7 6 -5 69.87 13.73 7 -6 -5 61.67 12.78 -7 6 5 41.69 10.96 7 6 -6 -7.53 5.14 7 -6 -6 -2.53 3.96 -7 6 6 -1.83 3.94 7 6 -7 33.03 9.94 7 -6 -7 37.03 10.22 -7 6 7 25.89 9.84 7 6 -8 23.58 8.77 7 -6 -8 16.98 6.94 -7 6 8 9.33 6.89 7 6 -9 63.61 13.56 7 -6 -9 74.43 14.42 7 6 -10 3.93 4.49 7 -6 -10 1.03 2.82 7 6 -11 14.30 7.09 7 -6 -11 13.38 5.24 7 6 -12 15.31 7.65 7 -6 -12 12.63 8.57 7 6 -13 19.94 7.99 7 -6 -13 12.56 6.74 -7 7 -5 33.56 10.71 7 7 4 1.94 3.34 -7 7 -4 -1.52 2.78 7 -7 3 -0.94 5.42 7 7 3 1.87 3.39 -7 7 -3 -0.71 4.16 7 -7 2 -0.72 4.90 7 7 2 -1.68 4.48 -7 7 -2 -2.11 3.93 7 -7 1 -0.69 2.60 7 7 1 4.35 4.49 7 -7 0 3.08 4.80 7 7 0 1.46 4.24 7 -7 -1 10.73 6.41 7 -7 -1 0.39 3.54 7 7 -1 -0.74 3.70 -7 7 1 2.46 4.68 7 7 -2 54.39 13.15 7 -7 -2 62.74 13.95 -7 7 2 56.03 12.49 7 7 -3 17.55 7.63 7 -7 -3 17.65 6.19 -7 7 3 18.92 5.92 7 7 -4 29.62 10.02 7 -7 -4 27.84 8.26 -7 7 4 21.57 7.56 7 7 -5 10.86 6.75 7 -7 -5 23.82 8.09 -7 7 5 10.71 4.91 7 7 -6 13.67 7.43 7 -7 -6 11.53 5.28 -7 7 6 17.29 8.25 7 7 -7 8.04 4.70 7 -7 -7 11.82 6.49 -7 7 7 -5.49 3.24 7 7 -8 -2.71 3.88 7 -7 -8 -2.59 4.84 -7 7 8 -2.97 4.19 7 7 -9 15.06 7.36 7 -7 -9 15.40 6.83 7 7 -10 -0.23 5.16 7 -7 -10 3.32 4.06 7 7 -11 8.77 4.64 7 -7 -11 3.74 4.28 7 7 -12 31.56 10.27 7 -7 -12 18.09 8.71 7 7 -13 69.92 15.02 7 -7 -13 61.14 14.76 -7 8 -4 23.43 9.57 7 -8 3 0.56 2.70 7 8 3 -0.52 3.36 -7 8 -3 0.52 2.65 7 -8 2 -0.30 5.67 7 8 2 -6.80 5.10 -7 8 -2 2.80 4.37 7 -8 1 -2.52 5.42 7 8 1 3.55 4.81 7 -8 0 2.31 5.23 7 8 0 0.86 5.00 -7 8 0 5.66 3.45 7 -8 -1 -3.37 3.38 7 8 -1 -3.79 4.17 -7 8 1 6.36 4.51 7 -8 -2 -5.42 3.99 -7 8 2 -0.01 2.92 7 8 -3 133.87 20.91 7 -8 -3 138.79 19.37 -7 8 3 115.73 17.40 7 8 -4 7.11 5.99 7 -8 -4 9.80 5.62 -7 8 4 5.60 4.11 7 8 -5 48.26 12.86 7 -8 -5 50.86 11.32 -7 8 5 50.48 11.53 7 8 -6 8.35 5.82 7 -8 -6 -0.95 4.51 -7 8 6 -2.88 3.41 7 8 -7 0.35 3.91 7 -8 -7 5.91 5.55 -7 8 7 -0.19 3.47 7 8 -8 11.98 5.93 7 -8 -8 18.97 7.29 -7 8 8 1.26 4.79 7 8 -9 15.83 6.76 -7 8 9 8.54 5.58 7 -8 -9 16.79 7.70 7 8 -10 19.13 6.88 7 -8 -10 29.06 8.82 7 8 -11 9.12 4.60 7 -8 -11 7.40 5.60 7 8 -12 1.91 2.34 7 -8 -12 -3.53 4.03 7 -9 3 -2.26 6.09 7 9 3 -0.20 3.76 -7 9 -3 -0.94 3.47 7 -9 2 6.63 6.74 7 9 2 -0.17 4.90 -7 9 -2 9.22 5.17 7 -9 1 4.53 4.95 7 9 1 -0.80 4.46 7 -9 0 -0.49 4.81 7 9 0 1.15 3.46 7 -9 -1 27.99 8.24 7 -9 -1 1.48 2.72 7 9 -1 2.27 3.19 -7 9 1 39.70 10.95 7 -9 -2 89.62 15.63 7 -9 -2 5.26 5.77 7 9 -2 31.89 9.32 -7 9 2 81.76 14.90 7 9 -3 22.33 8.53 7 -9 -3 8.79 5.45 -7 9 3 14.74 6.77 7 9 -4 -5.64 4.58 7 -9 -4 2.68 3.42 -7 9 4 1.94 3.68 7 9 -5 16.26 6.47 7 -9 -5 23.62 7.77 -7 9 5 9.23 5.03 7 9 -6 51.75 12.50 7 -9 -6 54.40 11.62 -7 9 6 33.85 9.84 7 9 -7 12.79 5.88 7 -9 -7 18.36 8.07 -7 9 7 -5.53 3.89 7 9 -8 -1.49 2.98 -7 9 8 -3.64 3.96 7 9 -9 5.09 4.57 7 -9 -9 16.68 6.53 7 9 -10 -0.41 5.30 7 -9 -10 9.73 6.03 7 9 -11 19.27 8.38 7 -9 -11 17.17 8.55 7 9 -12 2.80 3.32 7 -9 -12 11.24 7.83 7 10 3 1.93 5.75 7 -10 2 6.01 5.53 7 10 2 0.80 3.32 -7 10 -2 -0.13 2.19 7 -10 1 2.16 2.25 -7 10 -1 -0.19 2.47 7 -10 0 9.77 4.81 7 10 0 13.55 7.68 7 -10 -1 -2.15 2.51 7 10 -1 4.89 5.27 7 -10 -2 10.79 6.51 7 -10 -2 2.09 3.59 7 10 -2 -1.03 3.67 -7 10 2 9.27 5.43 7 -10 -3 18.55 6.75 -7 10 3 21.86 7.40 7 10 -4 29.18 10.74 7 -10 -4 24.74 7.81 -7 10 4 40.68 10.21 7 10 -5 26.35 9.63 7 -10 -5 39.31 10.48 -7 10 5 15.28 6.46 7 10 -6 -0.50 5.24 7 -10 -6 6.85 3.91 -7 10 6 0.81 2.19 7 10 -7 9.28 4.07 7 -10 -7 5.51 3.45 -7 10 7 3.85 4.28 7 10 -8 5.57 4.19 -7 10 8 0.34 3.86 7 10 -9 -2.93 4.46 7 -10 -9 -2.28 3.13 7 10 -10 15.50 7.36 7 -10 -10 18.20 7.06 7 10 -11 5.77 5.89 7 -10 -11 12.22 5.81 7 10 -12 16.07 7.91 7 -10 -12 5.72 3.58 7 -11 2 0.38 2.79 7 11 2 -2.66 5.26 7 -11 1 -1.57 2.81 7 11 1 -3.16 4.33 -7 11 -1 4.07 2.74 7 -11 0 1.28 3.80 7 11 0 1.28 3.26 -7 11 0 -5.06 4.81 7 -11 -1 4.69 3.98 7 11 -1 -2.49 3.96 -7 11 1 -0.06 3.35 7 -11 -2 21.60 8.28 7 -11 -2 1.51 2.90 7 11 -2 -3.64 4.73 -7 11 2 31.70 9.24 7 -11 -3 -2.55 2.49 7 -11 -3 0.98 3.65 -7 11 3 -3.33 4.42 7 11 -4 4.41 4.21 7 -11 -4 3.39 3.05 -7 11 4 0.79 3.95 7 11 -5 3.85 5.44 7 -11 -5 4.39 3.13 -7 11 5 -2.89 2.35 7 11 -6 24.02 9.07 7 -11 -6 22.92 8.68 -7 11 6 15.53 7.56 7 11 -7 5.32 4.28 7 -11 -7 -2.26 3.26 -7 11 7 -3.33 2.90 7 11 -8 2.62 3.52 7 -11 -8 -3.65 4.20 7 11 -9 16.53 7.78 7 -11 -9 8.04 4.40 7 11 -10 23.45 7.34 7 -11 -10 20.12 7.03 7 11 -11 -3.62 5.66 7 -11 -11 14.93 6.50 7 12 2 7.53 6.25 7 -12 1 -6.71 4.66 7 12 1 -2.61 3.41 7 -12 0 1.51 2.98 7 12 0 5.83 4.92 7 -12 -1 3.14 3.03 7 12 -1 2.13 5.15 -7 12 1 -1.81 3.97 7 -12 -2 -0.58 4.38 7 12 -2 3.64 4.13 -7 12 2 -0.11 2.32 7 -12 -3 4.99 4.77 7 12 -3 -7.95 6.13 -7 12 3 -2.90 4.68 -7 12 4 21.08 7.69 7 12 -5 6.75 5.28 -7 12 5 8.14 4.95 7 12 -6 -0.96 3.90 -7 12 6 11.72 5.61 7 12 -7 2.61 4.14 7 12 -8 3.54 5.12 7 -12 -8 7.51 4.88 7 12 -9 -5.67 3.60 7 -12 -9 -14.50 6.41 7 12 -10 -0.46 3.18 7 -12 -10 0.66 4.37 7 12 -11 0.29 3.75 7 -12 -11 5.98 4.21 -7 13 1 19.75 8.90 -7 13 2 40.86 11.14 -7 13 3 0.02 2.31 -7 13 4 -0.40 2.76 -7 13 5 18.64 7.51 7 13 -6 -6.22 3.98 7 13 -7 5.54 3.33 7 13 -8 -0.83 3.51 7 13 -9 30.56 9.76 7 13 -10 21.40 7.57 -7 14 2 -2.41 4.47 -7 14 3 26.28 9.27 -7 14 4 14.40 6.81 8 0 0 -0.59 4.85 -8 0 0 2.13 4.57 8 0 -1 0.19 4.89 -8 0 1 1.18 5.36 8 0 -2 9.70 6.02 -8 0 2 6.29 5.43 8 0 -3 1.50 6.39 8 0 -4 38.37 12.08 8 0 -5 3.60 4.72 8 0 -6 56.02 13.76 8 0 -7 -2.12 5.52 8 -1 0 -1.40 5.09 8 1 0 5.88 5.21 8 -1 -1 1.91 6.05 8 1 -1 -5.28 6.60 -8 1 1 12.35 5.18 8 1 -2 17.28 9.62 8 -1 -2 8.98 6.85 -8 1 2 6.52 5.45 8 1 -3 -1.15 5.28 8 -1 -3 4.26 4.60 -8 1 3 -4.22 4.30 8 1 -4 97.11 18.48 8 -1 -4 85.39 17.36 8 1 -5 -10.26 6.47 8 -1 -5 6.96 7.01 8 1 -6 54.68 13.55 8 -1 -6 48.24 12.62 8 1 -7 -11.20 6.64 8 -1 -7 -0.08 6.31 8 -2 0 -4.16 4.51 8 2 0 -4.03 6.03 8 -2 -1 5.18 3.19 8 2 -1 5.00 5.38 -8 2 1 17.42 9.41 8 2 -2 45.80 14.42 8 -2 -2 30.68 11.63 8 -2 -2 10.80 9.98 8 2 -2 3.28 5.38 -8 2 2 40.81 12.15 8 2 -3 12.23 8.31 8 -2 -3 9.26 5.19 8 2 -4 51.61 13.14 8 -2 -4 71.63 17.34 -8 2 4 48.68 12.40 8 2 -5 17.21 8.92 8 -2 -5 40.38 12.29 8 2 -6 43.78 12.74 8 -2 -6 52.00 14.23 8 2 -7 -5.15 4.37 8 -2 -7 1.45 2.82 8 -3 0 1.02 4.33 8 3 0 -1.65 7.49 8 -3 -1 4.95 6.42 8 3 -1 -0.09 6.49 -8 3 1 12.81 7.67 8 -3 -2 -0.48 5.29 8 -3 -2 1.30 3.72 8 3 -2 2.64 5.35 -8 3 2 1.19 2.72 8 3 -3 31.65 11.34 8 -3 -3 35.51 11.54 -8 3 3 32.48 10.70 8 3 -4 16.43 7.49 8 -3 -4 22.27 10.15 -8 3 4 5.49 6.50 8 3 -5 -0.85 3.69 8 -3 -5 -15.13 7.54 -8 3 5 -7.66 6.70 8 3 -6 15.72 7.07 8 -3 -6 9.20 6.70 8 -3 -7 42.37 10.92 8 -4 0 0.28 5.14 8 -4 -1 -4.02 5.14 8 4 -1 2.45 4.02 -8 4 1 -1.70 2.92 8 -4 -2 -1.39 4.00 8 -4 -2 2.88 3.12 8 4 -2 0.10 6.60 -8 4 2 5.30 5.50 8 -4 -3 2.35 2.73 -8 4 3 11.50 5.50 8 4 -4 25.73 9.94 8 -4 -4 23.44 8.72 -8 4 4 20.51 9.56 8 4 -5 17.90 7.32 8 -4 -5 15.83 9.88 -8 4 5 5.12 5.52 8 -4 -6 12.62 6.86 -8 4 6 6.55 6.06 8 -4 -7 0.07 2.64 8 -5 0 -0.07 3.61 8 -5 -1 6.20 6.58 8 5 -1 9.64 7.81 8 -5 -2 8.54 6.93 8 -5 -2 0.65 8.09 8 5 -2 4.77 6.87 -8 5 2 1.14 4.45 8 -5 -3 106.56 19.71 -8 5 3 76.45 16.32 8 -5 -4 -7.67 5.77 -8 5 4 -2.95 3.90 8 -5 -5 -13.62 7.16 -8 5 5 -2.64 3.60 8 -5 -6 -1.08 5.31 -8 5 6 -6.35 5.18 8 -5 -7 94.71 17.77 8 -6 0 -1.16 4.44 8 -6 -1 2.42 4.50 8 -6 -2 -2.71 3.16 8 6 -2 1.99 4.63 8 -6 -3 11.79 8.53 -8 6 3 1.30 3.81 8 -6 -4 3.17 5.14 -8 6 4 1.72 3.10 8 -6 -5 35.63 12.25 -8 6 5 16.91 9.27 8 -6 -6 -5.24 4.82 -8 6 6 -7.56 6.42 8 -6 -7 0.40 3.47 -8 6 7 -2.75 5.92 8 -7 -1 -1.89 2.78 8 -7 -2 4.55 5.92 8 -7 -2 -2.19 7.75 8 -7 -3 89.48 17.14 8 -7 -4 6.69 7.81 -8 7 4 3.54 4.56 8 -7 -5 -11.68 7.75 -8 7 5 6.93 5.71 8 -7 -6 -0.19 6.28 -8 7 6 5.11 4.06 -8 7 7 19.96 10.01 -8 7 8 -1.06 2.00 8 -8 -1 1.84 3.35 8 -8 -2 6.75 6.00 8 -8 -2 0.73 3.59 8 -8 -3 9.51 6.88 8 -8 -3 2.13 6.66 8 -8 -4 -3.25 4.56 8 -8 -5 32.07 10.46 -8 8 5 26.21 10.09 8 -8 -6 2.78 3.55 -8 8 6 -10.19 7.22 -8 8 7 -1.46 4.79 -8 8 8 3.04 4.89 8 -9 -2 0.88 4.46 8 -9 -3 25.72 8.58 8 -9 -3 -0.23 3.72 8 -9 -4 12.59 6.72 8 -9 -5 41.02 11.94 -8 9 6 7.06 5.45 -8 9 7 9.56 5.83 8 -10 -3 21.02 7.92 8 -10 -4 7.83 5.30 8 -10 -4 -7.45 8.59 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 75523 _shelx_res_file ; TITL CELL 0.71073 6.2679 17.5289 16.389 90 100.331 90 ZERR 4 0.0008 0.0018 0.0013 0 0.01 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 68 108 4 8 4 L.S. 4 0 0 PLAN 20 TEMP -100.15 MPLA 6 C4 C5 C6 C10 C11 C15 S1 MORE -1 BOND $H CONF fmap 2 53 acta 52 OMIT -3 52 REM REM REM WGHT 0.047300 0.893600 FVAR 0.50146 S1 5 0.714730 0.206187 0.379524 11.00000 0.02890 0.02562 = 0.02053 0.00321 0.00849 0.00153 C10 1 0.752676 0.268097 0.297483 11.00000 0.02132 0.02379 = 0.01682 0.00252 0.00481 0.00082 C15 1 0.822655 0.288628 0.160694 11.00000 0.03724 0.02754 = 0.01780 -0.00359 0.00773 -0.00324 AFIX 43 H15 2 0.822853 0.270517 0.106074 11.00000 -1.20000 AFIX 0 C6 1 0.810468 0.344337 0.318023 11.00000 0.02841 0.02790 = 0.01739 -0.00110 0.00390 -0.00123 C5 1 0.884205 0.388359 0.259031 11.00000 0.04013 0.02694 = 0.02280 -0.00348 0.00772 -0.00825 AFIX 43 H5 2 0.927280 0.439431 0.272642 11.00000 -1.20000 AFIX 0 C11 1 0.746204 0.240497 0.216244 11.00000 0.02830 0.02335 = 0.02124 -0.00050 0.00434 0.00031 C4 1 0.898063 0.361098 0.180576 11.00000 0.03581 0.02967 = 0.01904 0.00027 0.00679 -0.00343 O1 4 0.721924 0.128577 0.355473 11.00000 0.05895 0.02497 = 0.02916 0.00510 0.01371 0.00634 O2 4 0.862544 0.226873 0.453148 11.00000 0.04306 0.04595 = 0.01841 0.00685 0.00361 -0.00369 N1 3 0.472901 0.232172 0.395621 11.00000 0.02863 0.04483 = 0.03262 0.00073 0.01279 -0.00010 C17 1 0.349099 0.173652 0.431733 11.00000 0.04234 0.05254 = 0.06251 -0.00634 0.02942 -0.01969 AFIX 23 H17A 2 0.418503 0.123356 0.445052 11.00000 -1.20000 H17B 2 0.253629 0.190784 0.470162 11.00000 -1.20000 AFIX 0 C16 1 0.288613 0.194469 0.344730 11.00000 0.02943 0.12316 = 0.05916 -0.03020 0.01218 -0.01425 AFIX 23 H16A 2 0.154263 0.224578 0.327982 11.00000 -1.20000 H16B 2 0.319012 0.157201 0.302891 11.00000 -1.20000 AFIX 0 C12 1 0.657678 0.163878 0.182809 11.00000 0.04733 0.02508 = 0.02206 -0.00150 0.00875 -0.00416 AFIX 13 H12 2 0.587180 0.139090 0.226105 11.00000 -1.20000 AFIX 0 C7 1 0.797480 0.383010 0.400411 11.00000 0.04422 0.02513 = 0.01968 -0.00482 0.01153 -0.00837 AFIX 13 H7 2 0.729092 0.346263 0.434660 11.00000 -1.20000 AFIX 0 C1 1 0.989987 0.410266 0.119135 11.00000 0.05040 0.02960 = 0.02240 -0.00079 0.01524 -0.00625 AFIX 13 H1 2 0.976620 0.381117 0.066009 11.00000 -1.20000 AFIX 0 C13 1 0.486006 0.174001 0.105150 11.00000 0.06027 0.04422 = 0.03599 -0.00127 -0.00837 -0.01727 AFIX 137 H13A 2 0.375146 0.209865 0.116637 11.00000 -1.50000 H13B 2 0.418445 0.124626 0.088655 11.00000 -1.50000 H13C 2 0.553924 0.194026 0.060172 11.00000 -1.50000 AFIX 0 C3 1 0.861359 0.484024 0.101074 11.00000 0.06027 0.04232 = 0.03711 0.01552 0.01601 -0.00015 AFIX 137 H3A 2 0.709517 0.471913 0.078659 11.00000 -1.50000 H3B 2 0.922323 0.514249 0.060485 11.00000 -1.50000 H3C 2 0.869541 0.513327 0.152466 11.00000 -1.50000 AFIX 0 C14 1 0.839943 0.111760 0.166071 11.00000 0.05889 0.03361 = 0.05174 -0.01452 0.01812 -0.00105 AFIX 137 H14A 2 0.916719 0.136134 0.125932 11.00000 -1.50000 H14B 2 0.778664 0.063096 0.143566 11.00000 -1.50000 H14C 2 0.941530 0.102571 0.217961 11.00000 -1.50000 AFIX 0 C2 1 1.228543 0.426918 0.149251 11.00000 0.04732 0.05518 = 0.04974 0.01241 0.01820 -0.00714 AFIX 137 H2A 2 1.245918 0.456707 0.200620 11.00000 -1.50000 H2B 2 1.285605 0.456026 0.106846 11.00000 -1.50000 H2C 2 1.308263 0.378782 0.159749 11.00000 -1.50000 AFIX 0 C8 1 1.024359 0.401420 0.447497 11.00000 0.05594 0.04318 = 0.02148 -0.00601 0.00276 -0.01449 AFIX 137 H8A 2 1.109949 0.354400 0.456446 11.00000 -1.50000 H8B 2 1.013726 0.424299 0.501181 11.00000 -1.50000 H8C 2 1.095115 0.437385 0.415105 11.00000 -1.50000 AFIX 0 C9 1 0.654233 0.453500 0.386473 11.00000 0.07012 0.04023 = 0.03528 -0.01086 0.01717 0.00902 AFIX 137 H9A 2 0.722759 0.491877 0.356158 11.00000 -1.50000 H9B 2 0.635112 0.474427 0.440142 11.00000 -1.50000 H9C 2 0.512491 0.439632 0.354134 11.00000 -1.50000 AFIX 0 HKLF 4 REM REM R1 = 0.0533 for 2479 Fo > 4sig(Fo) and 0.0798 for all 3449 data REM 196 parameters refined using 0 restraints END WGHT 0.0473 0.8936 REM Highest difference peak 0.331, deepest hole -0.584, 1-sigma level 0.064 Q1 1 0.6537 0.2153 0.3155 11.00000 0.05 0.33 Q2 1 0.8179 0.2208 0.2694 11.00000 0.05 0.32 Q3 1 0.6826 0.2040 0.2054 11.00000 0.05 0.30 Q4 1 0.8004 0.2322 0.3322 11.00000 0.05 0.27 Q5 1 0.7657 0.2128 0.4834 11.00000 0.05 0.25 Q6 1 0.8877 0.1628 0.4686 11.00000 0.05 0.24 Q7 1 0.4660 0.2014 0.4446 11.00000 0.05 0.23 Q8 1 0.2546 0.1995 0.2401 11.00000 0.05 0.23 Q9 1 0.3868 0.2501 0.3356 11.00000 0.05 0.22 Q10 1 0.7317 0.1413 0.3821 11.00000 0.05 0.22 Q11 1 1.0425 0.2581 0.4416 11.00000 0.05 0.22 Q12 1 0.9346 0.3629 0.2249 11.00000 0.05 0.22 Q13 1 0.7002 0.2472 0.4557 11.00000 0.05 0.22 Q14 1 0.4821 0.2013 0.3459 11.00000 0.05 0.22 Q15 1 0.8175 0.2938 0.4558 11.00000 0.05 0.21 Q16 1 0.7850 0.3771 0.2791 11.00000 0.05 0.21 Q17 1 -0.0418 0.2168 0.3153 11.00000 0.05 0.21 Q18 1 0.1266 0.2311 0.2406 11.00000 0.05 0.21 Q19 1 0.9135 0.3210 0.1765 11.00000 0.05 0.21 Q20 1 0.8916 0.1642 0.4011 11.00000 0.05 0.21 ; _shelx_res_checksum 19001