############################################################################## # # # 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 1917404' _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _journal_date_recd_electronic 2019-04-24 _journal_date_accepted 2019-05-20 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2019 _journal_volume 75 _journal_issue 6 _journal_page_first 900 _journal_page_last 902 _journal_paper_category GO _journal_paper_doi 10.1107/S2056989019007370 _journal_coeditor_code FF2159 _publ_contact_author_name 'Andrew R. Chadeayne' _publ_contact_author_address ; CaamTech, LLC 58 East Sunset Way, Suite 209 Issaquah, WA 98027 USA ; _publ_contact_author_email andrew@caam.tech _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ; Bis(4-acetoxy-N,N-dimethyltryptammonium) fumarate: a new crystalline form of psilacetin, an alternative to psilocybin as a psilocin prodrug ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Chadeayne, Andrew R.' . ; CaamTech, LLC 58 East Sunset Way, Suite 209 Issaquah, WA 98027, USA ; 'Golen, James A.' . ; Department of Chemistry and Biochemistry University of Massachusetts Dartmouth 285 Old Westport Road North Dartmouth, MA 02747, USA ; 'Manke, David R.' . ; Department of Chemistry and Biochemistry University of Massachusetts Dartmouth 285 Old Westport Road North Dartmouth, MA 02747, USA ; _publ_section_synopsis ; The title compound has a single protonated psilacetin cation and one half of a fumarate dianion in the asymmetric unit. The ions are held together through N---H...O hydrogen bonds in infinite one-dimensional chains along [111]. ; _chemical_name_systematic ; Bis{2-[4-(acetyloxy)-1H-indol-3-yl]ethan-1-aminium} but-2-enedioate ; _chemical_name_common ; Bis(4-acetoxy-N,N-dimethyltryptammonium) fumarate ; _chemical_formula_moiety '2C14 H19 N2 O2 +, (C4 H2 O4 2-)' _chemical_formula_sum 'C32 H40 N4 O8' _chemical_formula_iupac '2C14 H19 N2 O2 +, C4 H2 O4 2-' _chemical_formula_weight 608.68 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3965(13) _cell_length_b 8.9879(14) _cell_length_c 12.0126(16) _cell_angle_alpha 101.730(5) _cell_angle_beta 100.818(5) _cell_angle_gamma 112.463(5) _cell_volume 784.2(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 6407 _cell_measurement_theta_min 3.34 _cell_measurement_theta_max 25.09 _cell_measurement_temperature 200(2) _exptl_crystal_description 'BLOCK' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.155 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 324 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_absorpt_correction_T_min 0.7135 _exptl_absorpt_correction_T_max 0.7452 _diffrn_ambient_temperature 200.0 _diffrn_source ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Bruker D8 Venture CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 21581 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_unetI/netI 0.0328 _diffrn_reflns_theta_min 3.343 _diffrn_reflns_theta_max 25.411 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 0 _refine_special_details ? _reflns_number_total 2877 _reflns_number_gt 2087 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_gt 0.0954 _refine_ls_wR_factor_ref 0.1095 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_number_reflns 2877 _refine_ls_number_parameters 210 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.3852P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens mixed _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 0.258 _refine_diff_density_min -0.203 _refine_ls_extinction_method ; SHELXL97 (Sheldrick, 2008) ; _refine_ls_extinction_coef 0.050(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 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' _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015) ; _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008) ; _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 O O1 0.0322(2) 0.33780(19) 0.50722(14) 0.0539(4) Uani d 1 . . O O2 0.30616(18) 0.46535(16) 0.48485(12) 0.0413(4) Uani d 1 . . O O3 0.6497(2) 0.3361(2) 1.04226(12) 0.0597(5) Uani d 1 . . O O4 0.69101(17) 0.29711(17) 0.86294(11) 0.0386(4) Uani d 1 . . N N1 0.2368(2) -0.0732(2) 0.29315(15) 0.0412(4) Uani d 1 . . N N2 0.3416(2) 0.1243(2) 0.79890(13) 0.0375(4) Uani d 1 . . C C1 0.2567(4) 0.5920(3) 0.6569(2) 0.0578(6) Uani d 1 . . H H1A 0.3818 0.6670 0.6650 0.087 Uiso calc 0.5 . . H H1B 0.1847 0.6558 0.6561 0.087 Uiso calc 0.5 . . H H1C 0.2531 0.5457 0.7240 0.087 Uiso calc 0.5 . . H H1D 0.1646 0.5787 0.6984 0.087 Uiso calc 0.5 . . H H1E 0.3617 0.5899 0.7073 0.087 Uiso calc 0.5 . . H H1F 0.2933 0.7000 0.6394 0.087 Uiso calc 0.5 . . C C2 0.1817(3) 0.4512(3) 0.54365(18) 0.0406(5) Uani d 1 . . C C3 0.2616(3) 0.3380(2) 0.37872(17) 0.0367(5) Uani d 1 . . C C4 0.2330(3) 0.3748(3) 0.27365(19) 0.0482(6) Uani d 1 . . H H4 0.2329 0.4804 0.2735 0.058 Uiso calc 1 . . C C5 0.2040(3) 0.2580(3) 0.1667(2) 0.0572(7) Uani d 1 . . H H5 0.1839 0.2852 0.0945 0.069 Uiso calc 1 . . C C6 0.2041(3) 0.1050(3) 0.16395(18) 0.0491(6) Uani d 1 . . H H6 0.1855 0.0261 0.0912 0.059 Uiso calc 1 . . C C7 0.2325(2) 0.0689(3) 0.27162(16) 0.0361(5) Uani d 1 . . C C8 0.2611(2) 0.1833(2) 0.38128(15) 0.0324(4) Uani d 1 . . C C9 0.2860(3) 0.1039(2) 0.47124(16) 0.0378(5) Uani d 1 . . C C10 0.2697(3) -0.0505(3) 0.41319(17) 0.0428(5) Uani d 1 . . H H10 0.2796 -0.1313 0.4506 0.051 Uiso calc 1 . . C C11 0.3232(4) 0.1765(3) 0.60302(17) 0.0552(7) Uani d 1 . . H H11A 0.4523 0.2569 0.6377 0.066 Uiso calc 1 . . H H11B 0.2518 0.2408 0.6160 0.066 Uiso calc 1 . . C C12 0.2802(3) 0.0483(3) 0.66691(16) 0.0446(6) Uani d 1 . . H H12A 0.3380 -0.0264 0.6453 0.054 Uiso calc 1 . . H H12B 0.1482 -0.0222 0.6407 0.054 Uiso calc 1 . . C C13 0.3087(4) -0.0104(3) 0.8580(2) 0.0623(7) Uani d 1 . . H H13A 0.3654 -0.0819 0.8298 0.094 Uiso calc 1 . . H H13B 0.1786 -0.0794 0.8389 0.094 Uiso calc 1 . . H H13C 0.3603 0.0415 0.9443 0.094 Uiso calc 1 . . C C14 0.2660(3) 0.2400(4) 0.84318(19) 0.0610(7) Uani d 1 . . H H14A 0.3073 0.2793 0.9303 0.092 Uiso calc 1 . . H H14B 0.1341 0.1804 0.8159 0.092 Uiso calc 1 . . H H14C 0.3063 0.3371 0.8128 0.092 Uiso calc 1 . . C C15 0.9426(3) 0.4767(2) 1.03029(16) 0.0346(5) Uani d 1 . . H H15 0.9873 0.5193 1.1146 0.042 Uiso calc 1 . . C C16 0.7463(3) 0.3612(2) 0.97637(16) 0.0340(5) Uani d 1 . . H H1 0.240(3) -0.159(3) 0.242(2) 0.055(7) Uiso d 1 . . H H2 0.475(3) 0.191(3) 0.8236(18) 0.048(6) Uiso d 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 O1 0.0506(10) 0.0427(9) 0.0626(10) 0.0148(8) 0.0223(8) 0.0098(8) O2 0.0381(8) 0.0330(8) 0.0418(8) 0.0099(6) 0.0069(6) 0.0048(6) O3 0.0445(9) 0.0788(12) 0.0310(8) 0.0068(8) 0.0124(7) 0.0053(8) O4 0.0332(8) 0.0447(8) 0.0248(7) 0.0120(6) 0.0032(6) -0.0008(6) N1 0.0449(11) 0.0422(11) 0.0307(9) 0.0198(9) 0.0081(8) 0.0003(8) N2 0.0323(9) 0.0398(10) 0.0267(8) 0.0065(8) 0.0070(7) 0.0022(7) C1 0.0716(17) 0.0518(14) 0.0449(13) 0.0323(13) 0.0071(12) 0.0028(11) C2 0.0472(13) 0.0356(12) 0.0406(12) 0.0208(11) 0.0097(10) 0.0125(9) C3 0.0318(11) 0.0356(11) 0.0347(11) 0.0086(9) 0.0082(8) 0.0083(9) C4 0.0514(14) 0.0464(13) 0.0463(13) 0.0165(11) 0.0143(10) 0.0230(11) C5 0.0671(16) 0.0699(17) 0.0386(13) 0.0257(13) 0.0204(11) 0.0283(12) C6 0.0501(13) 0.0634(16) 0.0291(11) 0.0189(12) 0.0169(10) 0.0114(10) C7 0.0287(10) 0.0423(12) 0.0308(10) 0.0106(9) 0.0097(8) 0.0070(9) C8 0.0254(10) 0.0364(11) 0.0270(9) 0.0082(8) 0.0050(7) 0.0055(8) C9 0.0436(12) 0.0359(11) 0.0269(10) 0.0170(9) 0.0019(8) 0.0036(8) C10 0.0511(13) 0.0416(12) 0.0306(11) 0.0217(10) 0.0034(9) 0.0055(9) C11 0.0909(19) 0.0408(13) 0.0269(11) 0.0334(13) -0.0004(11) 0.0031(9) C12 0.0386(12) 0.0459(13) 0.0265(10) 0.0036(10) 0.0053(9) -0.0018(9) C13 0.0717(17) 0.0533(15) 0.0392(12) 0.0026(13) 0.0183(12) 0.0149(11) C14 0.0548(15) 0.091(2) 0.0379(12) 0.0421(14) 0.0129(11) 0.0014(12) C15 0.0373(11) 0.0371(11) 0.0228(9) 0.0151(9) 0.0025(7) 0.0037(8) C16 0.0372(11) 0.0350(11) 0.0267(10) 0.0159(9) 0.0065(8) 0.0056(8) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . 1.200(2) ? O2 C2 . 1.349(2) ? O2 C3 . 1.405(2) ? O3 C16 . 1.228(2) ? O4 C16 . 1.282(2) ? N1 C7 . 1.365(3) ? N1 C10 . 1.373(3) ? N1 H1 . 0.90(2) ? N2 C12 . 1.493(2) ? N2 C13 . 1.488(3) ? N2 C14 . 1.475(3) ? N2 H2 . 0.99(2) ? C1 H1A . 0.9800 ? C1 H1B . 0.9800 ? C1 H1C . 0.9800 ? C1 H1D . 0.9800 ? C1 H1E . 0.9800 ? C1 H1F . 0.9800 ? C1 C2 . 1.489(3) ? C3 C4 . 1.370(3) ? C3 C8 . 1.396(3) ? C4 H4 . 0.9500 ? C4 C5 . 1.397(3) ? C5 H5 . 0.9500 ? C5 C6 . 1.369(3) ? C6 H6 . 0.9500 ? C6 C7 . 1.396(3) ? C7 C8 . 1.412(3) ? C8 C9 . 1.437(3) ? C9 C10 . 1.362(3) ? C9 C11 . 1.506(3) ? C10 H10 . 0.9500 ? C11 H11A . 0.9900 ? C11 H11B . 0.9900 ? C11 C12 . 1.480(3) ? C12 H12A . 0.9900 ? C12 H12B . 0.9900 ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? C15 C15 2_767 1.309(4) ? C15 H15 . 0.9500 ? C15 C16 . 1.494(3) ? 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 C2 O2 C3 . . 118.62(15) ? C7 N1 C10 . . 108.50(17) ? C7 N1 H1 . . 126.7(15) ? C10 N1 H1 . . 123.8(15) ? C12 N2 H2 . . 107.7(12) ? C13 N2 C12 . . 110.37(16) ? C13 N2 H2 . . 105.4(12) ? C14 N2 C12 . . 114.55(17) ? C14 N2 C13 . . 111.26(18) ? C14 N2 H2 . . 107.1(12) ? H1A C1 H1B . . 109.5 ? H1A C1 H1C . . 109.5 ? H1A C1 H1D . . 141.1 ? H1A C1 H1E . . 56.3 ? H1A C1 H1F . . 56.3 ? H1B C1 H1C . . 109.5 ? H1B C1 H1D . . 56.3 ? H1B C1 H1E . . 141.1 ? H1B C1 H1F . . 56.3 ? H1C C1 H1D . . 56.3 ? H1C C1 H1E . . 56.3 ? H1C C1 H1F . . 141.1 ? H1D C1 H1E . . 109.5 ? H1D C1 H1F . . 109.5 ? H1E C1 H1F . . 109.5 ? C2 C1 H1A . . 109.5 ? C2 C1 H1B . . 109.5 ? C2 C1 H1C . . 109.5 ? C2 C1 H1D . . 109.5 ? C2 C1 H1E . . 109.5 ? C2 C1 H1F . . 109.5 ? O1 C2 O2 . . 122.94(19) ? O1 C2 C1 . . 126.3(2) ? O2 C2 C1 . . 110.81(19) ? C4 C3 O2 . . 118.17(19) ? C4 C3 C8 . . 120.95(19) ? C8 C3 O2 . . 120.68(17) ? C3 C4 H4 . . 119.8 ? C3 C4 C5 . . 120.4(2) ? C5 C4 H4 . . 119.8 ? C4 C5 H5 . . 119.4 ? C6 C5 C4 . . 121.2(2) ? C6 C5 H5 . . 119.4 ? C5 C6 H6 . . 121.1 ? C5 C6 C7 . . 117.8(2) ? C7 C6 H6 . . 121.1 ? N1 C7 C6 . . 129.45(19) ? N1 C7 C8 . . 107.93(17) ? C6 C7 C8 . . 122.6(2) ? C3 C8 C7 . . 117.04(17) ? C3 C8 C9 . . 136.10(17) ? C7 C8 C9 . . 106.85(17) ? C8 C9 C11 . . 127.06(18) ? C10 C9 C8 . . 106.02(16) ? C10 C9 C11 . . 126.91(18) ? N1 C10 H10 . . 124.7 ? C9 C10 N1 . . 110.70(19) ? C9 C10 H10 . . 124.7 ? C9 C11 H11A . . 108.7 ? C9 C11 H11B . . 108.7 ? H11A C11 H11B . . 107.6 ? C12 C11 C9 . . 114.06(17) ? C12 C11 H11A . . 108.7 ? C12 C11 H11B . . 108.7 ? N2 C12 H12A . . 109.0 ? N2 C12 H12B . . 109.0 ? C11 C12 N2 . . 112.99(16) ? C11 C12 H12A . . 109.0 ? C11 C12 H12B . . 109.0 ? H12A C12 H12B . . 107.8 ? N2 C13 H13A . . 109.5 ? N2 C13 H13B . . 109.5 ? N2 C13 H13C . . 109.5 ? H13A C13 H13B . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? N2 C14 H14A . . 109.5 ? N2 C14 H14B . . 109.5 ? N2 C14 H14C . . 109.5 ? H14A C14 H14B . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C15 C15 H15 2_767 . 117.7 ? C15 C15 C16 2_767 . 124.7(2) ? C16 C15 H15 . . 117.7 ? O3 C16 O4 . . 124.80(18) ? O3 C16 C15 . . 118.60(16) ? O4 C16 C15 . . 116.59(16) ? 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 O2 C3 C4 C5 . . . . 174.36(19) ? O2 C3 C8 C7 . . . . -173.84(16) ? O2 C3 C8 C9 . . . . 4.9(3) ? N1 C7 C8 C3 . . . . -179.97(16) ? N1 C7 C8 C9 . . . . 1.0(2) ? C2 O2 C3 C4 . . . . 107.9(2) ? C2 O2 C3 C8 . . . . -77.2(2) ? C3 O2 C2 O1 . . . . -2.8(3) ? C3 O2 C2 C1 . . . . 176.73(17) ? C3 C4 C5 C6 . . . . -0.3(4) ? C3 C8 C9 C10 . . . . -179.5(2) ? C3 C8 C9 C11 . . . . 0.3(4) ? C4 C3 C8 C7 . . . . 0.9(3) ? C4 C3 C8 C9 . . . . 179.6(2) ? C4 C5 C6 C7 . . . . 0.6(3) ? C5 C6 C7 N1 . . . . 179.1(2) ? C5 C6 C7 C8 . . . . -0.2(3) ? C6 C7 C8 C3 . . . . -0.6(3) ? C6 C7 C8 C9 . . . . -179.64(19) ? C7 N1 C10 C9 . . . . 0.4(2) ? C7 C8 C9 C10 . . . . -0.7(2) ? C7 C8 C9 C11 . . . . 179.2(2) ? C8 C3 C4 C5 . . . . -0.5(3) ? C8 C9 C10 N1 . . . . 0.2(2) ? C8 C9 C11 C12 . . . . 159.8(2) ? C9 C11 C12 N2 . . . . 172.04(19) ? C10 N1 C7 C6 . . . . 179.8(2) ? C10 N1 C7 C8 . . . . -0.8(2) ? C10 C9 C11 C12 . . . . -20.4(4) ? C11 C9 C10 N1 . . . . -179.7(2) ? C13 N2 C12 C11 . . . . -175.2(2) ? C14 N2 C12 C11 . . . . 58.3(3) ? C15 C15 C16 O3 2_767 . . . -174.9(3) ? C15 C15 C16 O4 2_767 . . . 4.1(4) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1 O4 2_656 0.90(2) 1.91(2) 2.786(2) 165(2) N2 H2 O4 . 0.99(2) 1.61(2) 2.607(2) 179(2) _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. ; _shelx_estimated_absorpt_T_min 0.982 _shelx_estimated_absorpt_T_max 0.988 _shelx_hkl_file ; -2 0 0 8632.34 209.28 -2 0 0 8557.94 209.68 -2 0 0 8845.62 209.98 -2 0 0 9811.52 209.98 -2 0 0 8973.20 209.88 2 0 0 9999.00 209.98 -3 0 0 1838.32 44.10 -3 0 0 1946.21 44.00 -3 0 0 1739.23 44.90 -3 0 0 1761.22 44.20 -3 0 0 1801.12 43.10 3 0 0 1820.32 43.70 3 0 0 1860.21 44.10 3 0 0 1845.82 44.00 -4 0 0 1450.45 35.40 -4 0 0 1420.66 35.70 -4 0 0 1460.65 36.50 -4 0 0 1420.56 36.10 -4 0 0 1559.54 36.40 4 0 0 1424.66 36.10 4 0 0 1429.86 36.10 4 0 0 1397.96 35.70 -5 0 0 102.99 6.10 -5 0 0 105.29 6.60 -5 0 0 103.89 6.50 -5 0 0 106.59 6.50 -5 0 0 105.99 4.90 5 0 0 97.49 6.30 5 0 0 111.29 6.10 5 0 0 102.99 6.50 -6 0 0 10.30 3.80 -6 0 0 8.80 3.80 -6 0 0 13.60 3.40 -6 0 0 14.60 2.50 -6 0 0 12.90 4.00 6 0 0 16.60 3.60 6 0 0 15.10 4.00 6 0 0 21.80 4.30 -7 0 0 0.80 2.50 -7 0 0 -1.30 4.00 -7 0 0 -7.30 4.50 -7 0 0 1.90 4.80 -7 0 0 5.60 4.40 7 0 0 -0.40 3.50 7 0 0 3.50 2.80 7 0 0 -0.70 4.40 -8 0 0 -5.60 6.50 -8 0 0 -3.80 4.70 -8 0 0 -4.30 4.90 -8 0 0 -4.10 5.00 -8 0 0 0.30 2.90 8 0 0 -1.80 4.30 8 0 0 -1.30 3.90 9 -1 0 18.90 6.40 9 -1 0 6.50 5.00 9 -1 0 16.70 7.10 -9 1 0 10.40 5.00 -9 1 0 9.80 8.70 -9 1 0 5.80 6.00 -9 1 0 14.40 6.00 8 -1 0 27.40 4.90 8 -1 0 39.00 5.30 8 -1 0 28.00 5.50 -8 1 0 28.40 5.30 -8 1 0 34.40 5.80 -8 1 0 19.10 5.30 -8 1 0 29.30 6.20 7 -1 0 1.40 3.60 7 -1 0 -2.10 3.70 7 -1 0 2.10 3.20 -7 1 0 -4.60 3.60 -7 1 0 2.80 3.30 -7 1 0 2.80 4.00 -7 1 0 5.10 4.00 6 -1 0 5.70 3.40 6 -1 0 2.60 3.20 6 -1 0 2.10 2.30 6 -1 0 6.70 2.80 -6 1 0 3.20 3.30 -6 1 0 1.20 4.90 -6 1 0 -1.70 3.10 -6 1 0 1.10 1.80 -6 1 0 0.50 3.40 5 -1 0 72.69 4.80 5 -1 0 75.49 4.60 5 -1 0 69.69 5.30 5 -1 0 74.39 5.50 -5 1 0 78.99 4.90 -5 1 0 68.69 5.40 -5 1 0 71.69 5.70 -5 1 0 73.59 3.90 -5 1 0 80.79 6.00 4 -1 0 1.10 1.80 4 -1 0 3.00 2.00 4 -1 0 -1.60 2.20 4 -1 0 1.90 2.30 -4 1 0 0.60 1.80 -4 1 0 1.30 2.50 -4 1 0 2.70 2.40 -4 1 0 3.70 1.50 -4 1 0 3.40 2.40 3 -1 0 367.16 10.80 3 -1 0 371.76 9.90 3 -1 0 382.96 10.30 3 -1 0 381.86 10.90 3 -1 0 368.06 10.20 -3 1 0 386.76 9.90 -3 1 0 383.26 10.90 -3 1 0 366.76 10.20 -3 1 0 357.66 10.80 2 -1 0 308.27 8.20 2 -1 0 285.27 7.70 2 -1 0 292.27 7.80 2 -1 0 298.47 8.30 2 -1 0 295.77 8.60 -2 1 0 297.07 8.50 -2 1 0 268.77 7.70 -1 -1 0 2458.05 57.69 -1 -1 0 2364.46 57.09 -1 -1 0 2512.95 57.69 -1 -1 0 2464.25 58.19 1 1 0 2396.56 57.09 1 1 0 2564.34 57.69 1 1 0 2488.85 57.89 1 1 0 2522.85 57.69 -2 -1 0 1115.49 27.20 -2 -1 0 1085.19 27.20 -2 -1 0 1114.89 27.30 2 1 0 1081.19 27.20 2 1 0 1075.29 26.20 2 1 0 1169.38 27.30 2 1 0 1119.99 27.50 2 1 0 1074.79 27.20 -3 -1 0 52.79 4.40 -3 -1 0 55.59 4.10 -3 -1 0 56.19 4.80 -3 -1 0 54.79 4.40 3 1 0 59.49 4.80 3 1 0 50.69 4.50 3 1 0 58.89 4.40 3 1 0 57.39 4.60 -4 -1 0 22.20 3.40 -4 -1 0 25.00 3.80 -4 -1 0 20.70 3.40 -4 -1 0 32.00 5.80 4 1 0 23.20 3.70 4 1 0 22.20 4.30 4 1 0 31.10 4.20 4 1 0 24.60 3.50 -5 -1 0 96.19 6.30 -5 -1 0 93.39 5.20 -5 -1 0 92.09 6.60 -5 -1 0 97.89 7.20 5 1 0 95.69 6.20 5 1 0 99.19 7.00 5 1 0 83.89 6.50 5 1 0 89.39 6.30 -6 -1 0 22.20 4.30 -6 -1 0 22.00 3.50 -6 -1 0 24.30 5.00 -6 -1 0 28.60 5.00 -6 -1 0 21.60 4.70 6 1 0 27.30 5.00 6 1 0 22.70 4.50 6 1 0 19.20 2.70 6 1 0 28.30 5.10 -7 -1 0 6.20 5.00 -7 -1 0 -1.00 4.30 -7 -1 0 -1.40 5.30 -7 -1 0 -4.60 4.50 -7 -1 0 -1.60 4.30 7 1 0 1.00 2.30 7 1 0 6.80 4.60 7 1 0 -2.00 4.00 -8 -1 0 -15.30 6.20 -8 -1 0 -1.70 4.80 -8 -1 0 7.80 5.30 -8 -1 0 10.90 3.80 -8 -1 0 0.50 6.60 8 1 0 4.60 5.00 8 1 0 -1.30 2.80 8 1 0 0.90 4.90 9 -2 0 2.40 3.90 9 -2 0 -7.20 3.80 9 -2 0 19.50 5.80 -9 2 0 0.50 5.20 -9 2 0 11.70 8.30 -9 2 0 3.20 6.20 -9 2 0 -1.50 5.20 8 -2 0 17.60 6.50 8 -2 0 35.70 5.50 8 -2 0 26.30 4.20 8 -2 0 34.90 6.90 -8 2 0 30.50 6.20 -8 2 0 25.20 4.60 -8 2 0 28.30 5.60 -8 2 0 25.10 5.30 7 -2 0 7.70 3.90 7 -2 0 1.70 3.70 7 -2 0 3.90 2.90 7 -2 0 -1.90 2.60 -7 2 0 -5.40 3.30 -7 2 0 6.00 4.00 -7 2 0 2.40 3.80 -7 2 0 -0.40 3.20 6 -2 0 29.20 4.30 6 -2 0 37.80 4.30 6 -2 0 33.60 4.60 6 -2 0 29.10 4.30 -6 2 0 42.40 5.50 -6 2 0 30.60 3.50 -6 2 0 35.90 5.50 -6 2 0 35.50 5.20 5 -2 0 81.59 4.80 5 -2 0 76.99 5.60 5 -2 0 75.59 4.60 5 -2 0 82.09 4.20 5 -2 0 75.29 5.40 -5 2 0 79.29 4.60 -5 2 0 90.49 5.70 -5 2 0 79.49 5.40 4 -2 0 259.87 8.30 4 -2 0 255.57 8.70 4 -2 0 253.47 6.50 4 -2 0 259.67 7.90 4 -2 0 250.07 8.90 4 -2 0 233.58 7.60 -4 2 0 258.27 8.70 -4 2 0 259.27 8.90 -4 2 0 256.47 7.80 3 -2 0 141.49 5.70 3 -2 0 146.99 5.50 3 -2 0 143.59 5.80 -3 2 0 143.09 5.80 -3 2 0 135.19 5.70 2 -2 0 1366.36 32.90 2 -2 0 1382.26 32.90 2 -2 0 1402.26 33.00 -2 2 0 1337.47 32.00 -2 2 0 1361.96 33.00 -2 2 0 1371.86 32.90 -2 2 0 1367.66 32.90 1 -2 0 1558.84 39.00 1 -2 0 1642.84 38.70 1 -2 0 1659.53 38.70 -1 2 0 1680.13 38.80 -1 2 0 1656.93 38.70 -1 2 0 1601.94 38.80 0 -2 0 174.58 6.00 0 -2 0 171.48 5.00 0 -2 0 171.38 5.80 0 -2 0 175.98 6.00 0 -2 0 184.58 6.50 0 -2 0 175.38 5.80 0 2 0 174.68 5.80 0 2 0 178.98 6.20 0 2 0 155.08 6.30 0 2 0 173.48 5.10 0 2 0 173.78 4.60 -1 -2 0 440.26 12.40 -1 -2 0 452.95 12.00 -1 -2 0 439.16 12.00 -1 -2 0 439.26 12.10 -1 -2 0 432.36 11.20 -1 -2 0 424.46 10.60 1 2 0 423.86 11.60 1 2 0 420.46 11.80 1 2 0 418.46 12.10 1 2 0 426.66 11.90 1 2 0 430.36 12.20 -2 -2 0 163.48 6.80 -2 -2 0 160.48 6.90 -2 -2 0 160.58 6.60 2 2 0 179.48 6.70 2 2 0 161.08 6.80 2 2 0 171.58 7.10 2 2 0 155.58 6.60 2 2 0 158.88 5.40 -3 -2 0 13.60 3.00 -3 -2 0 14.20 3.10 -3 -2 0 9.60 2.80 -3 -2 0 12.00 3.10 3 2 0 12.20 1.80 3 2 0 18.60 3.20 3 2 0 10.60 3.00 3 2 0 12.40 3.20 -4 -2 0 24.80 3.80 -4 -2 0 31.20 4.10 -4 -2 0 27.10 4.10 -4 -2 0 23.10 4.20 4 2 0 28.60 4.30 4 2 0 22.60 3.90 4 2 0 28.00 4.00 4 2 0 23.90 4.10 4 2 0 20.50 2.90 -5 -2 0 8.40 3.80 -5 -2 0 13.70 4.40 -5 -2 0 9.00 3.60 -5 -2 0 15.80 4.20 5 2 0 15.60 4.00 5 2 0 11.10 2.20 5 2 0 14.20 3.90 5 2 0 17.80 4.20 5 2 0 13.20 3.80 -6 -2 0 0.50 4.30 -6 -2 0 7.60 4.50 -6 -2 0 -5.70 2.90 -6 -2 0 1.60 4.20 -6 -2 0 3.70 3.90 6 2 0 -1.70 3.70 6 2 0 0.90 3.90 6 2 0 -6.10 4.20 6 2 0 1.40 2.20 6 2 0 -0.30 4.90 -7 -2 0 2.70 4.20 -7 -2 0 -6.70 3.50 -7 -2 0 -10.80 5.50 -7 -2 0 -1.80 6.20 -7 -2 0 4.20 5.00 7 2 0 5.50 4.30 7 2 0 4.50 2.30 9 -3 0 11.40 3.90 9 -3 0 9.00 5.00 9 -3 0 8.20 4.20 -9 3 0 6.10 5.10 -9 3 0 20.30 8.40 -9 3 0 14.40 5.30 -9 3 0 -1.90 6.80 8 -3 0 11.50 4.50 8 -3 0 8.40 3.20 8 -3 0 8.40 5.30 8 -3 0 15.20 3.70 -8 3 0 10.80 3.80 -8 3 0 -2.30 3.90 -8 3 0 2.30 5.00 7 -3 0 101.19 7.40 7 -3 0 93.79 6.40 7 -3 0 101.89 6.00 7 -3 0 106.39 7.90 -7 3 0 92.89 7.60 -7 3 0 102.59 7.70 -7 3 0 102.09 6.20 -7 3 0 104.29 7.90 6 -3 0 19.20 3.80 6 -3 0 25.30 3.50 6 -3 0 22.20 2.80 6 -3 0 22.40 2.90 6 -3 0 24.70 4.30 -6 3 0 23.00 3.00 -6 3 0 24.70 4.30 -6 3 0 21.90 4.00 5 -3 0 103.09 6.10 5 -3 0 92.99 5.80 5 -3 0 95.39 4.80 5 -3 0 97.79 4.80 5 -3 0 105.19 5.70 -5 3 0 96.49 5.90 -5 3 0 105.09 6.10 4 -3 0 243.08 8.70 4 -3 0 239.28 8.80 4 -3 0 250.07 7.70 4 -3 0 261.47 8.80 -4 3 0 248.88 8.90 -4 3 0 255.67 8.80 3 -3 0 158.18 6.40 3 -3 0 156.88 7.00 3 -3 0 164.68 6.40 -3 3 0 159.48 6.70 -3 3 0 153.08 6.30 -3 3 0 168.98 5.00 -3 3 0 166.48 6.40 2 -3 0 378.36 10.80 2 -3 0 363.16 10.70 2 -3 0 367.46 10.80 -2 3 0 377.66 10.80 -2 3 0 360.86 10.70 -2 3 0 379.06 11.00 -2 3 0 376.56 10.90 1 -3 0 10.00 2.30 1 -3 0 9.10 2.20 1 -3 0 8.60 2.50 1 -3 0 7.00 2.20 -1 3 0 9.10 2.30 -1 3 0 6.50 2.20 -1 3 0 10.40 2.40 -1 3 0 10.70 2.40 0 -3 0 357.56 10.00 0 -3 0 339.77 10.30 0 -3 0 342.77 9.20 0 -3 0 361.16 10.50 0 -3 0 332.67 10.70 0 -3 0 363.26 10.50 0 3 0 335.47 8.70 0 3 0 338.87 9.90 0 3 0 348.97 10.30 0 3 0 358.76 10.40 0 3 0 350.46 10.70 -1 -3 0 31.20 4.00 -1 -3 0 26.80 1.90 -1 -3 0 32.10 4.70 -1 -3 0 30.60 3.50 -1 -3 0 28.40 3.90 -1 -3 0 36.20 3.10 1 3 0 31.00 3.60 1 3 0 29.40 4.40 1 3 0 28.10 3.10 1 3 0 31.10 3.10 1 3 0 30.40 3.40 -2 -3 0 0.30 2.60 -2 -3 0 1.10 1.70 -2 -3 0 -2.30 2.30 -2 -3 0 0.90 1.40 -2 -3 0 1.60 2.30 -2 -3 0 -1.30 2.40 2 3 0 0.70 2.00 2 3 0 1.00 2.40 2 3 0 0.20 2.40 2 3 0 -1.80 2.50 2 3 0 0.80 2.50 2 3 0 1.50 1.70 -3 -3 0 54.89 3.60 -3 -3 0 48.80 4.80 -3 -3 0 44.50 5.20 -3 -3 0 46.30 4.80 -3 -3 0 59.79 5.70 3 3 0 43.80 3.50 3 3 0 45.50 4.80 3 3 0 43.80 5.00 3 3 0 43.10 4.80 3 3 0 42.20 5.50 3 3 0 49.40 6.90 -4 -3 0 5.60 2.40 -4 -3 0 3.50 3.20 -4 -3 0 1.90 3.40 -4 -3 0 1.10 3.30 -4 -3 0 2.40 3.50 4 3 0 2.30 3.40 4 3 0 -1.90 3.30 4 3 0 5.00 3.50 4 3 0 1.70 3.50 4 3 0 3.40 2.00 4 3 0 2.80 3.30 -5 -3 0 35.80 5.50 -5 -3 0 28.60 4.90 -5 -3 0 18.00 5.10 -5 -3 0 28.60 5.30 5 3 0 25.60 3.60 5 3 0 29.50 5.20 5 3 0 24.60 5.70 5 3 0 26.30 4.90 5 3 0 22.40 4.70 5 3 0 28.70 5.50 -6 -3 0 2.40 4.80 -6 -3 0 6.10 5.40 -6 -3 0 -3.30 3.50 -6 -3 0 -2.80 5.20 -6 -3 0 -5.30 4.00 6 3 0 2.60 4.20 6 3 0 -1.40 2.10 6 3 0 4.20 5.20 6 3 0 -7.60 5.90 -7 -3 0 9.30 5.10 -7 -3 0 17.10 8.20 -7 -3 0 9.70 5.10 -7 -3 0 15.30 6.50 -7 -3 0 5.40 4.90 7 3 0 5.20 6.20 7 3 0 11.80 2.80 7 3 0 7.50 6.30 9 -4 0 1.80 3.40 9 -4 0 0.30 4.60 9 -4 0 -9.10 4.20 -9 4 0 -1.70 4.60 -9 4 0 6.90 4.80 -9 4 0 7.50 6.50 8 -4 0 32.10 4.80 8 -4 0 34.20 5.00 8 -4 0 33.40 5.00 8 -4 0 35.80 5.30 8 -4 0 36.50 6.00 -8 4 0 30.20 6.10 7 -4 0 1.20 3.80 7 -4 0 4.60 4.20 7 -4 0 -2.80 2.20 7 -4 0 2.70 3.20 7 -4 0 -0.20 2.40 -7 4 0 -0.40 3.60 -7 4 0 -4.70 3.60 6 -4 0 95.19 6.80 6 -4 0 115.59 5.90 6 -4 0 109.39 6.50 6 -4 0 114.49 7.10 6 -4 0 110.69 5.50 -6 4 0 116.19 7.10 -6 4 0 112.69 7.20 5 -4 0 18.80 3.40 5 -4 0 30.00 4.00 5 -4 0 29.30 3.90 5 -4 0 30.50 3.40 -5 4 0 26.10 3.90 -5 4 0 27.70 4.10 4 -4 0 148.79 6.90 4 -4 0 146.99 6.60 4 -4 0 141.19 6.70 4 -4 0 132.59 5.60 -4 4 0 132.29 4.70 -4 4 0 138.59 7.00 -4 4 0 144.09 6.80 -4 4 0 142.89 6.60 3 -4 0 31.00 4.10 3 -4 0 30.70 4.00 3 -4 0 29.50 4.20 -3 4 0 32.60 4.20 -3 4 0 32.90 4.20 -3 4 0 33.30 3.70 -3 4 0 31.40 4.10 2 -4 0 680.73 18.40 2 -4 0 703.23 18.80 2 -4 0 684.83 18.50 -2 4 0 675.23 18.40 -2 4 0 668.13 18.70 -2 4 0 686.43 18.60 -2 4 0 698.13 18.60 1 -4 0 285.47 9.10 1 -4 0 276.57 9.30 1 -4 0 286.97 9.40 1 -4 0 288.17 8.00 1 -4 0 271.87 9.70 -1 4 0 284.07 9.30 -1 4 0 268.87 9.10 -1 4 0 283.87 9.50 -1 4 0 282.77 9.90 0 -4 0 90.89 4.30 0 -4 0 92.69 5.40 0 -4 0 96.39 6.00 0 -4 0 91.19 5.40 0 -4 0 91.39 4.90 0 -4 0 89.09 5.20 0 4 0 95.59 5.30 0 4 0 91.39 5.40 0 4 0 92.79 5.00 0 4 0 85.49 5.60 0 4 0 97.89 3.30 -1 -4 0 247.08 9.10 -1 -4 0 236.58 8.20 -1 -4 0 242.88 9.60 -1 -4 0 235.38 9.50 -1 -4 0 241.48 9.20 1 4 0 249.38 9.20 1 4 0 232.48 7.70 1 4 0 213.68 10.30 1 4 0 250.97 8.20 -2 -4 0 29.90 4.60 -2 -4 0 25.40 3.90 -2 -4 0 26.30 4.00 -2 -4 0 26.40 3.60 -2 -4 0 30.00 4.30 2 4 0 31.30 3.60 2 4 0 26.00 3.70 2 4 0 33.50 4.20 2 4 0 25.40 3.80 2 4 0 34.70 5.30 -3 -4 0 26.50 4.60 -3 -4 0 37.20 5.60 -3 -4 0 30.50 3.10 -3 -4 0 39.70 5.60 3 4 0 32.40 3.70 3 4 0 30.20 4.80 3 4 0 28.60 6.10 3 4 0 41.60 4.90 3 4 0 32.60 4.90 -4 -4 0 -0.30 4.00 -4 -4 0 1.10 3.60 -4 -4 0 -1.20 3.00 -4 -4 0 -0.70 3.70 -4 -4 0 0.50 2.10 4 4 0 -2.60 2.10 4 4 0 -0.30 4.20 4 4 0 -6.50 3.30 4 4 0 -7.10 3.50 4 4 0 2.10 3.40 -5 -4 0 66.39 9.10 -5 -4 0 51.39 7.20 -5 -4 0 61.39 5.50 -5 -4 0 73.19 7.80 5 4 0 68.99 8.30 5 4 0 78.09 9.40 5 4 0 68.09 4.80 5 4 0 74.69 7.90 -6 -4 0 6.40 5.10 -6 -4 0 0.30 3.60 -6 -4 0 -7.60 7.50 -6 -4 0 -1.00 5.50 6 4 0 1.30 9.10 6 4 0 6.80 5.30 6 4 0 0.60 2.40 9 -5 0 2.00 5.00 9 -5 0 18.90 3.90 9 -5 0 11.40 3.50 -9 5 0 11.10 7.00 -9 5 0 23.20 5.90 8 -5 0 15.40 4.90 8 -5 0 25.00 3.90 8 -5 0 30.20 5.10 8 -5 0 14.10 5.60 8 -5 0 16.60 3.40 -8 5 0 17.00 7.50 -8 5 0 16.30 5.70 7 -5 0 13.70 4.40 7 -5 0 5.30 4.00 7 -5 0 13.40 3.20 7 -5 0 11.10 2.70 7 -5 0 14.50 4.40 -7 5 0 8.70 4.40 -7 5 0 8.70 3.90 6 -5 0 43.40 6.10 6 -5 0 62.89 5.80 6 -5 0 50.29 4.40 6 -5 0 49.00 5.80 -6 5 0 59.59 6.40 -6 5 0 50.79 6.00 5 -5 0 40.10 3.90 5 -5 0 37.90 5.20 5 -5 0 46.60 5.50 5 -5 0 37.90 4.90 -5 5 0 51.99 5.90 -5 5 0 37.80 5.40 -5 5 0 44.70 5.00 -5 5 0 42.10 3.00 4 -5 0 68.39 5.50 4 -5 0 64.39 5.70 4 -5 0 69.59 5.50 -4 5 0 70.69 5.30 -4 5 0 68.89 5.60 -4 5 0 59.29 5.40 -4 5 0 70.99 4.20 3 -5 0 182.68 7.90 3 -5 0 188.08 8.10 3 -5 0 189.78 8.00 -3 5 0 183.78 8.00 -3 5 0 191.78 7.90 -3 5 0 189.58 8.10 2 -5 0 2.30 2.70 2 -5 0 3.80 2.60 2 -5 0 3.80 3.10 2 -5 0 7.10 2.80 -2 5 0 2.20 2.40 -2 5 0 5.10 2.80 -2 5 0 2.40 2.70 1 -5 0 -1.00 2.80 1 -5 0 1.80 2.30 1 -5 0 -3.80 2.60 1 -5 0 0.30 2.40 1 -5 0 0.00 1.40 1 -5 0 3.00 2.40 -1 5 0 -0.50 2.30 -1 5 0 1.20 2.40 -1 5 0 -0.20 2.50 0 -5 0 191.08 9.10 0 -5 0 192.18 8.30 0 -5 0 192.88 8.30 0 -5 0 191.48 6.40 0 -5 0 188.98 9.00 0 -5 0 194.28 7.60 0 5 0 194.38 8.80 0 5 0 195.38 8.40 0 5 0 195.78 5.40 0 5 0 184.28 7.70 0 5 0 185.08 8.10 -1 -5 0 11.50 3.90 -1 -5 0 9.60 2.70 -1 -5 0 12.10 3.20 -1 -5 0 7.60 3.40 -1 -5 0 12.10 3.20 1 5 0 10.40 2.30 1 5 0 11.20 3.30 1 5 0 12.10 2.70 1 5 0 10.90 3.40 1 5 0 12.00 3.60 -2 -5 0 11.60 3.90 -2 -5 0 8.30 3.90 -2 -5 0 9.30 3.60 -2 -5 0 7.20 2.80 -2 -5 0 12.30 3.70 2 5 0 12.00 4.00 2 5 0 11.00 3.50 2 5 0 8.00 3.60 2 5 0 3.60 2.70 2 5 0 12.20 2.80 -3 -5 0 2.80 1.60 -3 -5 0 1.80 4.00 -3 -5 0 3.10 3.70 -3 -5 0 1.50 4.10 3 5 0 2.60 5.10 3 5 0 1.00 4.40 3 5 0 3.00 2.50 3 5 0 4.30 3.70 3 5 0 2.50 3.40 -4 -5 0 10.30 5.50 -4 -5 0 13.60 4.80 -4 -5 0 15.90 2.60 -4 -5 0 6.00 9.00 -4 -5 0 14.00 5.40 4 5 0 10.60 5.10 4 5 0 -0.10 5.00 4 5 0 20.10 4.80 4 5 0 16.30 6.30 4 5 0 16.40 3.20 -5 -5 0 12.10 5.80 -5 -5 0 23.70 5.50 -5 -5 0 13.40 3.10 -5 -5 0 14.70 6.60 5 5 0 10.60 3.10 5 5 0 16.30 5.30 5 5 0 4.70 4.70 9 -6 0 3.60 4.10 9 -6 0 -1.20 3.10 9 -6 0 -10.60 5.60 -9 6 0 1.80 7.60 -9 6 0 -3.00 4.90 8 -6 0 7.30 3.70 8 -6 0 9.00 4.40 8 -6 0 -6.40 7.00 8 -6 0 8.30 9.20 8 -6 0 3.30 3.00 -8 6 0 -1.90 4.60 -8 6 0 -4.50 5.60 7 -6 0 -3.80 2.40 7 -6 0 3.40 4.10 7 -6 0 1.20 4.70 7 -6 0 -5.00 5.20 -7 6 0 -0.50 4.00 -7 6 0 -0.50 4.40 6 -6 0 36.00 5.30 6 -6 0 35.40 5.10 6 -6 0 30.60 3.60 -6 6 0 39.90 5.30 -6 6 0 40.20 5.80 -6 6 0 36.90 3.30 5 -6 0 1.10 3.20 5 -6 0 1.40 3.40 5 -6 0 -3.20 3.10 -5 6 0 -0.70 1.90 -5 6 0 -0.50 3.30 -5 6 0 3.60 3.20 -5 6 0 1.50 3.50 -5 6 0 -3.80 2.80 4 -6 0 6.70 3.60 4 -6 0 1.10 2.80 4 -6 0 6.50 3.30 -4 6 0 4.20 3.20 -4 6 0 2.30 3.10 -4 6 0 4.10 3.20 -4 6 0 8.70 3.50 3 -6 0 396.96 13.20 3 -6 0 365.46 12.80 3 -6 0 393.76 13.20 -3 6 0 383.26 12.90 -3 6 0 385.26 13.20 -3 6 0 385.36 13.30 -3 6 0 360.36 12.90 2 -6 0 120.39 7.10 2 -6 0 115.39 6.70 2 -6 0 125.99 7.30 2 -6 0 121.09 7.40 -2 6 0 121.89 7.30 -2 6 0 128.29 6.90 -2 6 0 125.29 7.20 -2 6 0 126.49 7.40 1 -6 0 32.50 4.30 1 -6 0 35.10 5.20 1 -6 0 39.30 5.30 1 -6 0 38.60 3.10 1 -6 0 33.70 4.40 1 -6 0 38.80 4.80 -1 6 0 37.00 3.00 -1 6 0 42.80 5.30 -1 6 0 38.30 4.60 -1 6 0 37.40 5.40 -1 6 0 38.30 4.70 0 -6 0 31.30 4.60 0 -6 0 24.30 3.90 0 -6 0 25.20 4.70 0 -6 0 20.40 3.70 0 -6 0 28.70 4.30 0 6 0 26.30 4.20 0 6 0 17.50 4.00 0 6 0 30.10 4.40 0 6 0 26.00 3.70 -1 -6 0 31.80 5.20 -1 -6 0 24.70 4.40 -1 -6 0 21.80 5.10 -1 -6 0 26.80 4.00 -1 -6 0 27.50 4.70 1 6 0 25.50 3.80 1 6 0 22.50 4.60 1 6 0 17.00 4.30 1 6 0 24.20 4.70 -2 -6 0 5.30 3.30 -2 -6 0 7.40 3.60 -2 -6 0 11.50 4.70 -2 -6 0 2.30 4.40 2 6 0 0.20 4.10 2 6 0 7.60 3.10 2 6 0 10.00 4.40 2 6 0 10.60 3.20 2 6 0 4.80 4.20 -3 -6 0 57.09 8.40 -3 -6 0 37.40 6.00 3 6 0 40.60 8.30 3 6 0 44.30 6.40 3 6 0 41.00 5.30 3 6 0 49.40 6.30 3 6 0 37.90 8.60 -4 -6 0 0.90 4.40 -4 -6 0 7.70 6.80 -4 -6 0 -3.50 6.10 4 6 0 6.20 4.60 4 6 0 4.40 5.00 4 6 0 1.50 3.00 9 -7 0 0.10 4.50 9 -7 0 5.20 4.90 -9 7 0 8.60 5.90 8 -7 0 13.90 4.80 8 -7 0 7.30 3.30 8 -7 0 0.70 4.30 -8 7 0 11.20 5.10 -8 7 0 17.30 6.90 7 -7 0 3.20 4.70 7 -7 0 -0.80 2.50 7 -7 0 0.60 3.90 -7 7 0 3.70 4.80 -7 7 0 11.70 4.50 -7 7 0 2.90 4.70 6 -7 0 51.09 7.00 6 -7 0 54.39 5.40 6 -7 0 44.50 5.80 6 -7 0 60.49 7.60 -6 7 0 38.60 5.90 -6 7 0 59.99 7.50 -6 7 0 46.90 6.00 -6 7 0 48.50 4.40 -6 7 0 50.19 6.50 5 -7 0 1.70 3.80 5 -7 0 -1.90 3.60 5 -7 0 -2.20 3.80 -5 7 0 -1.70 3.70 -5 7 0 6.30 3.70 -5 7 0 6.30 3.00 -5 7 0 -1.00 3.90 -5 7 0 -2.40 3.70 4 -7 0 91.49 7.70 4 -7 0 111.99 7.70 4 -7 0 103.99 7.30 -4 7 0 100.89 7.30 -4 7 0 104.49 7.60 -4 7 0 106.99 7.90 -4 7 0 97.59 8.40 3 -7 0 -2.70 3.30 3 -7 0 3.50 3.70 3 -7 0 -0.60 3.20 -3 7 0 6.00 3.60 -3 7 0 -6.40 3.30 -3 7 0 4.10 3.50 -3 7 0 1.40 3.60 2 -7 0 11.80 4.00 2 -7 0 14.50 4.60 2 -7 0 13.00 4.00 2 -7 0 6.80 3.60 2 -7 0 15.30 3.90 2 -7 0 15.00 2.70 -2 7 0 8.60 3.70 -2 7 0 11.70 4.00 -2 7 0 15.90 4.10 -2 7 0 18.40 3.90 1 -7 0 10.80 2.50 1 -7 0 8.70 3.80 1 -7 0 14.10 6.30 1 -7 0 6.70 4.40 1 -7 0 14.30 4.20 1 -7 0 9.80 3.80 -1 7 0 8.50 4.10 -1 7 0 6.70 3.70 -1 7 0 10.80 1.90 -1 7 0 4.70 4.00 -1 7 0 10.40 4.20 0 -7 0 56.69 6.80 0 -7 0 43.90 6.10 0 -7 0 44.30 6.70 0 -7 0 56.39 8.00 0 -7 0 48.90 6.10 0 7 0 53.29 7.10 0 7 0 57.99 6.70 0 7 0 51.39 6.20 -1 -7 0 18.70 5.90 -1 -7 0 11.30 5.10 -1 -7 0 9.30 4.70 -1 -7 0 21.70 4.70 1 7 0 17.30 5.10 1 7 0 15.80 4.80 1 7 0 21.80 4.00 -2 -7 0 4.50 4.50 -2 -7 0 5.40 5.40 -2 -7 0 7.60 5.70 -2 -7 0 3.90 4.30 2 7 0 15.30 5.20 2 7 0 10.20 3.80 -3 -7 0 14.00 6.50 -3 -7 0 7.70 5.70 3 7 0 9.00 3.80 3 7 0 5.00 7.50 3 7 0 0.40 4.20 9 -8 0 4.10 5.70 9 -8 0 -7.70 5.50 9 -8 0 6.30 3.60 -9 8 0 10.00 6.60 8 -8 0 9.30 3.50 8 -8 0 8.90 5.90 -8 8 0 11.20 6.10 7 -8 0 23.50 4.10 7 -8 0 15.00 5.10 -7 8 0 14.80 3.20 -7 8 0 22.30 5.40 -7 8 0 11.80 6.60 6 -8 0 9.10 5.60 6 -8 0 13.50 4.60 -6 8 0 19.40 5.50 -6 8 0 8.30 3.30 -6 8 0 20.40 5.50 -6 8 0 3.20 5.10 -6 8 0 16.70 4.80 5 -8 0 2.10 4.80 5 -8 0 0.20 4.30 -5 8 0 -2.40 4.30 -5 8 0 0.50 4.10 -5 8 0 4.10 3.40 -5 8 0 3.90 4.80 -5 8 0 -2.30 4.00 4 -8 0 37.30 5.60 4 -8 0 38.70 5.90 4 -8 0 41.00 6.10 -4 8 0 33.50 5.30 -4 8 0 27.40 5.30 -4 8 0 30.10 5.00 -4 8 0 34.60 6.00 3 -8 0 26.10 4.70 3 -8 0 23.50 5.40 3 -8 0 28.20 3.90 3 -8 0 20.50 4.90 3 -8 0 25.00 5.70 -3 8 0 22.30 5.00 -3 8 0 18.10 5.00 -3 8 0 27.10 5.70 -3 8 0 24.40 5.20 2 -8 0 27.40 5.50 2 -8 0 25.50 5.40 2 -8 0 32.70 5.40 2 -8 0 21.00 5.30 2 -8 0 31.80 5.10 2 -8 0 24.50 3.70 -2 8 0 23.90 3.00 -2 8 0 29.00 5.40 -2 8 0 27.50 4.90 -2 8 0 26.60 5.40 1 -8 0 33.10 5.30 1 -8 0 37.40 6.00 1 -8 0 44.60 6.40 -1 8 0 36.60 6.40 -1 8 0 35.90 6.10 -1 8 0 45.20 6.10 -1 8 0 42.80 2.70 0 -8 0 9.80 5.80 0 -8 0 11.50 4.90 0 -8 0 10.40 5.90 0 -8 0 21.30 5.40 0 8 0 8.60 4.00 0 8 0 11.90 6.70 0 8 0 15.70 5.50 -1 -8 0 23.80 6.70 -1 -8 0 28.60 6.00 -1 -8 0 22.70 7.70 -1 -8 0 28.90 5.70 1 8 0 27.40 4.90 1 8 0 32.00 7.20 -2 -8 0 5.20 5.60 -2 -8 0 3.80 5.20 -2 -8 0 17.80 6.40 2 8 0 5.30 5.20 2 8 0 5.70 4.10 8 -9 0 -4.30 4.90 8 -9 0 0.10 4.00 -8 9 0 5.20 5.90 -8 9 0 3.20 3.00 7 -9 0 -5.10 4.90 7 -9 0 8.70 4.00 -7 9 0 -6.80 4.80 -7 9 0 -4.40 3.60 -7 9 0 16.80 5.90 6 -9 0 2.00 5.00 -6 9 0 9.30 4.20 -6 9 0 6.40 11.10 -6 9 0 8.00 5.60 -6 9 0 5.60 5.20 5 -9 0 -3.10 6.00 -5 9 0 -1.70 4.90 -5 9 0 2.00 4.70 -5 9 0 10.60 4.30 -5 9 0 7.40 6.10 4 -9 0 3.80 4.40 4 -9 0 -2.30 7.40 4 -9 0 -3.70 5.90 -4 9 0 2.50 5.00 -4 9 0 0.10 6.00 3 -9 0 -2.00 5.80 3 -9 0 0.20 5.50 3 -9 0 0.60 4.70 3 -9 0 5.00 2.70 -3 9 0 1.50 4.90 -3 9 0 11.30 6.30 -3 9 0 6.70 5.20 -3 9 0 -0.50 2.70 2 -9 0 -3.40 6.40 2 -9 0 -5.60 4.90 2 -9 0 -5.60 4.20 2 -9 0 -0.80 5.10 2 -9 0 -3.20 2.80 -2 9 0 3.00 2.40 1 -9 0 11.90 6.30 1 -9 0 8.80 6.60 1 -9 0 -1.10 5.40 1 -9 0 10.20 7.10 -1 9 0 16.90 5.70 -1 9 0 22.00 6.10 0 -9 0 1.30 6.00 0 -9 0 21.40 6.50 0 -9 0 -3.20 5.10 0 9 0 6.70 5.50 0 9 0 3.20 4.80 -1 -9 0 12.80 6.10 -1 -9 0 -0.10 7.10 -1 -9 0 8.60 6.90 1 9 0 7.00 6.00 1 9 0 13.30 6.00 7 -10 0 -13.50 5.40 -7 10 0 3.90 6.00 -7 10 0 -4.50 4.60 -7 10 0 -8.30 5.60 6 -10 0 -0.60 7.50 6 -10 0 13.50 6.40 -6 10 0 13.80 5.40 -6 10 0 -3.10 5.80 -6 10 0 -3.20 5.90 5 -10 0 -1.20 6.00 -5 10 0 -1.70 5.60 -5 10 0 2.30 4.90 -5 10 0 8.70 6.30 4 -10 0 -4.80 5.60 4 -10 0 5.10 3.10 -4 10 0 4.00 5.90 -4 10 0 -1.40 5.50 3 -10 0 7.70 3.00 3 -10 0 8.70 5.90 -3 10 0 10.40 3.40 -3 10 0 8.30 5.90 -3 10 0 15.90 6.10 2 -10 0 5.90 6.10 -2 10 0 10.80 5.80 -2 10 0 3.70 6.70 -2 10 0 6.90 2.40 -1 10 -1 5.90 5.30 -1 10 -1 15.00 6.40 1 -10 1 3.70 7.50 1 -10 1 34.60 6.80 -2 10 -1 8.20 5.60 -2 10 -1 1.60 4.70 2 -10 1 -0.50 6.00 2 -10 1 -2.60 6.10 2 -10 1 -1.10 3.20 -3 10 -1 0.00 3.70 -3 10 -1 -1.50 4.80 -3 10 -1 -5.20 5.70 3 -10 1 7.30 5.30 -4 10 -1 13.80 5.50 -4 10 -1 7.60 5.40 -4 10 -1 -4.60 5.50 4 -10 1 2.10 5.50 4 -10 1 6.20 3.50 -5 10 -1 4.40 5.80 -5 10 -1 16.70 5.70 -5 10 -1 4.80 5.30 5 -10 1 5.70 6.00 -6 10 -1 5.90 4.90 -6 10 -1 -1.20 5.50 -6 10 -1 3.00 6.10 6 -10 1 -0.50 5.50 -7 10 -1 -5.30 6.00 -7 10 -1 -6.80 4.20 7 -10 1 -1.90 5.40 7 -10 1 -5.20 6.00 1 9 -1 1.90 4.40 1 9 -1 7.10 6.00 -1 -9 1 11.90 7.20 -1 -9 1 11.10 6.90 -1 -9 1 8.90 5.60 0 9 -1 -3.20 4.20 0 -9 1 6.40 7.30 0 -9 1 0.80 6.00 0 -9 1 -4.00 5.40 0 -9 1 -6.10 4.70 -1 9 -1 -3.40 3.60 -1 9 -1 6.60 4.90 1 -9 1 1.80 5.00 1 -9 1 6.50 6.10 1 -9 1 -2.20 5.30 1 -9 1 3.00 5.00 -2 9 -1 9.50 2.20 -2 9 -1 25.10 5.50 -2 9 -1 6.00 4.20 2 -9 1 8.70 5.80 2 -9 1 12.50 5.90 2 -9 1 12.00 5.20 2 -9 1 22.10 6.10 2 -9 1 11.50 3.00 -3 9 -1 -3.20 5.30 -3 9 -1 -1.00 4.70 -3 9 -1 -2.90 6.90 3 -9 1 8.20 5.30 3 -9 1 -1.80 4.60 3 -9 1 -1.10 3.00 3 -9 1 0.80 6.70 3 -9 1 16.70 5.70 -4 9 -1 13.10 4.70 -4 9 -1 6.20 4.90 -4 9 -1 10.70 6.10 -4 9 -1 15.30 5.50 4 -9 1 3.60 5.90 4 -9 1 3.60 4.90 4 -9 1 10.30 5.70 -5 9 -1 3.60 6.40 -5 9 -1 8.90 5.10 -5 9 -1 6.50 4.50 -5 9 -1 12.60 5.80 5 -9 1 11.40 5.80 5 -9 1 8.10 5.00 -6 9 -1 -4.00 3.70 -6 9 -1 10.00 5.00 6 -9 1 0.50 4.80 -7 9 -1 4.90 3.80 -7 9 -1 13.30 5.50 7 -9 1 11.20 5.90 7 -9 1 12.00 4.50 -8 9 -1 -7.10 5.90 8 -9 1 -11.80 5.20 8 -9 1 10.10 4.30 2 8 -1 -2.40 5.50 2 8 -1 -2.50 3.60 -2 -8 1 1.30 6.20 -2 -8 1 -4.30 4.60 -2 -8 1 -1.30 5.60 -2 -8 1 19.90 8.10 1 8 -1 57.29 8.30 1 8 -1 57.69 6.60 -1 -8 1 33.60 7.00 -1 -8 1 44.80 7.30 -1 -8 1 39.00 6.10 -1 -8 1 52.79 7.80 0 8 -1 32.80 4.80 0 8 -1 31.60 6.20 0 8 -1 39.10 6.10 0 -8 1 28.40 6.40 0 -8 1 36.00 6.60 0 -8 1 28.60 5.30 0 -8 1 35.90 5.50 -1 8 -1 145.69 9.30 -1 8 -1 153.38 8.90 -1 8 -1 128.79 9.30 1 -8 1 145.59 6.70 1 -8 1 144.69 9.50 1 -8 1 141.79 9.20 1 -8 1 123.39 9.00 1 -8 1 133.79 9.00 1 -8 1 126.49 9.60 -2 8 -1 51.29 6.80 -2 8 -1 37.50 5.70 -2 8 -1 30.40 5.20 -2 8 -1 30.90 6.20 2 -8 1 33.00 5.40 2 -8 1 33.10 5.60 2 -8 1 36.60 5.60 2 -8 1 42.60 6.00 2 -8 1 50.09 6.70 -3 8 -1 36.60 5.40 -3 8 -1 28.90 5.20 -3 8 -1 38.60 5.60 -3 8 -1 26.50 5.20 3 -8 1 47.10 6.60 3 -8 1 38.40 5.70 3 -8 1 32.20 5.70 -4 8 -1 150.98 8.50 -4 8 -1 145.19 9.60 -4 8 -1 140.79 9.40 -4 8 -1 144.99 9.50 4 -8 1 155.18 9.70 4 -8 1 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6.50 -4 -6 4 11.70 7.90 -4 -6 4 21.20 6.00 -4 -6 4 14.10 4.00 3 6 -4 59.89 7.40 3 6 -4 60.29 6.40 -3 -6 4 51.19 7.90 -3 -6 4 63.09 7.70 -3 -6 4 39.00 7.00 -3 -6 4 42.70 6.20 -3 -6 4 41.30 4.00 2 6 -4 -2.90 2.70 2 6 -4 0.60 4.00 2 6 -4 -2.30 2.80 -2 -6 4 0.20 2.10 -2 -6 4 -1.00 2.90 -2 -6 4 -1.90 3.60 -2 -6 4 -1.90 2.90 -2 -6 4 -3.60 3.90 -2 -6 4 5.70 4.40 1 6 -4 153.88 7.50 1 6 -4 165.08 10.10 1 6 -4 153.18 7.40 1 6 -4 146.09 8.80 -1 -6 4 147.39 6.60 -1 -6 4 155.88 9.30 -1 -6 4 151.48 7.60 -1 -6 4 162.38 7.90 -1 -6 4 146.89 7.90 0 6 -4 6.60 2.80 0 6 -4 8.90 3.30 0 6 -4 7.80 3.70 0 6 -4 10.70 1.60 0 6 -4 12.20 3.20 0 -6 4 13.40 3.30 0 -6 4 12.50 3.10 0 -6 4 7.30 3.80 0 -6 4 5.50 2.80 0 -6 4 15.50 3.50 -1 6 -4 20.70 3.80 -1 6 -4 23.20 2.90 -1 6 -4 27.20 3.90 -1 6 -4 24.00 4.20 -1 6 -4 24.30 3.60 1 -6 4 23.60 4.00 1 -6 4 24.30 3.60 1 -6 4 15.10 4.00 1 -6 4 19.10 3.50 1 -6 4 20.60 3.40 -2 6 -4 218.18 9.30 -2 6 -4 226.18 8.70 -2 6 -4 222.48 9.00 2 -6 4 215.08 8.90 2 -6 4 228.28 9.20 2 -6 4 225.08 9.10 2 -6 4 236.58 9.40 -3 6 -4 37.40 5.10 -3 6 -4 46.70 5.30 -3 6 -4 37.40 4.70 -3 6 -4 38.10 4.80 3 -6 4 39.20 5.00 3 -6 4 39.40 5.70 3 -6 4 40.20 5.20 -4 6 -4 22.10 5.40 -4 6 -4 14.90 3.10 -4 6 -4 22.00 4.00 -4 6 -4 15.40 3.60 4 -6 4 15.40 3.70 4 -6 4 20.80 4.00 4 -6 4 15.70 4.00 4 -6 4 15.30 3.80 -5 6 -4 42.10 4.70 -5 6 -4 43.00 6.20 -5 6 -4 42.40 5.90 5 -6 4 49.10 5.80 5 -6 4 42.90 6.00 5 -6 4 41.00 5.60 5 -6 4 34.30 4.80 -6 6 -4 56.49 7.40 -6 6 -4 58.29 5.90 -6 6 -4 60.29 7.30 6 -6 4 59.29 7.00 6 -6 4 48.10 6.30 6 -6 4 56.89 6.60 6 -6 4 74.59 7.80 -7 6 -4 19.70 5.30 -7 6 -4 0.50 5.60 7 -6 4 19.90 5.90 7 -6 4 9.80 2.50 7 -6 4 10.50 6.50 7 -6 4 6.10 3.80 -8 6 -4 15.50 5.50 8 -6 4 14.30 4.70 8 -6 4 1.80 4.70 6 5 -4 0.70 5.80 6 5 -4 -2.30 4.80 -6 -5 4 1.80 6.10 -6 -5 4 -0.80 3.10 -6 -5 4 7.00 4.60 -6 -5 4 8.90 6.30 5 5 -4 18.90 5.90 5 5 -4 15.30 4.30 -5 -5 4 17.10 5.80 -5 -5 4 17.60 2.40 -5 -5 4 12.70 4.10 -5 -5 4 13.80 5.80 -5 -5 4 13.60 4.90 4 5 -4 -1.10 4.20 4 5 -4 -2.20 3.20 4 5 -4 -2.40 3.40 -4 -5 4 0.00 3.20 -4 -5 4 6.10 4.50 -4 -5 4 4.00 7.80 -4 -5 4 1.10 1.10 -4 -5 4 -7.00 3.40 3 5 -4 16.80 3.40 3 5 -4 19.60 3.70 3 5 -4 15.40 4.00 3 5 -4 7.40 3.70 -3 -5 4 16.50 3.60 -3 -5 4 18.00 5.10 -3 -5 4 15.10 4.10 -3 -5 4 17.10 1.90 -3 -5 4 22.70 4.00 2 5 -4 94.69 6.70 2 5 -4 105.99 6.10 2 5 -4 94.89 5.70 2 5 -4 106.59 7.40 2 5 -4 102.29 7.00 -2 -5 4 92.99 7.20 -2 -5 4 106.59 6.70 -2 -5 4 101.59 6.20 -2 -5 4 99.59 4.60 -2 -5 4 98.09 5.90 1 5 -4 1.40 2.30 1 5 -4 -1.50 2.80 1 5 -4 -4.20 1.90 1 5 -4 3.90 3.30 -1 -5 4 -0.40 2.10 -1 -5 4 0.50 2.10 -1 -5 4 1.80 2.40 -1 -5 4 -0.10 2.90 0 5 -4 282.67 9.50 0 5 -4 313.07 11.30 0 5 -4 328.67 11.20 0 5 -4 312.07 10.20 0 5 -4 322.87 10.20 0 -5 4 316.37 11.30 0 -5 4 317.07 10.30 0 -5 4 326.97 11.10 0 -5 4 318.17 10.10 0 -5 4 315.67 10.30 -1 5 -4 168.08 7.40 -1 5 -4 172.18 7.30 -1 5 -4 161.58 7.00 -1 5 -4 174.18 6.30 -1 5 -4 173.38 7.70 1 -5 4 167.38 7.00 1 -5 4 171.58 7.10 1 -5 4 179.48 7.70 1 -5 4 184.98 7.30 -2 5 -4 0.10 2.10 -2 5 -4 -0.90 2.20 -2 5 -4 1.80 2.20 -2 5 -4 -3.50 2.30 2 -5 4 -0.10 2.30 2 -5 4 -0.30 2.20 2 -5 4 1.70 2.40 -3 5 -4 640.14 18.30 -3 5 -4 652.53 17.80 -3 5 -4 648.94 18.50 -3 5 -4 658.93 18.40 3 -5 4 664.63 18.60 3 -5 4 651.73 18.90 3 -5 4 629.74 18.40 3 -5 4 671.63 18.30 -4 5 -4 3.20 2.50 -4 5 -4 -0.60 2.30 -4 5 -4 -0.20 2.70 -4 5 -4 2.70 2.10 4 -5 4 -3.10 2.30 4 -5 4 0.70 2.90 4 -5 4 -2.40 3.90 4 -5 4 2.70 2.80 4 -5 4 -0.60 2.70 -5 5 -4 8.40 3.70 -5 5 -4 8.30 3.50 -5 5 -4 3.10 2.60 5 -5 4 10.40 3.80 5 -5 4 2.40 3.60 5 -5 4 6.50 2.60 5 -5 4 8.80 3.50 5 -5 4 6.50 3.20 -6 5 -4 45.10 6.50 -6 5 -4 33.80 5.20 6 -5 4 38.40 5.10 6 -5 4 56.09 6.90 6 -5 4 46.40 6.80 6 -5 4 28.40 4.40 6 -5 4 46.50 6.40 -7 5 -4 9.80 4.90 -7 5 -4 10.10 4.50 7 -5 4 3.70 3.70 7 -5 4 0.00 4.90 7 -5 4 15.00 3.00 7 -5 4 12.10 5.60 7 -5 4 10.00 5.40 -8 5 -4 1.90 3.70 -8 5 -4 8.50 5.30 8 -5 4 -0.60 2.80 8 -5 4 5.10 4.80 8 -5 4 4.70 4.50 -9 5 -4 11.90 6.10 -9 5 -4 5.90 4.50 9 -5 4 -3.30 5.60 9 -5 4 13.90 5.60 7 4 -4 -1.40 5.20 7 4 -4 -1.10 4.70 7 4 -4 5.40 6.70 -7 -4 4 2.70 6.20 -7 -4 4 7.20 4.70 -7 -4 4 12.20 7.10 6 4 -4 -3.20 3.50 6 4 -4 -7.40 5.50 6 4 -4 1.90 4.50 -6 -4 4 -3.70 6.60 -6 -4 4 4.40 5.00 -6 -4 4 -6.10 4.70 -6 -4 4 -3.00 4.80 -6 -4 4 4.40 3.70 5 4 -4 24.80 5.30 5 4 -4 35.80 4.90 5 4 -4 28.60 4.40 -5 -4 4 26.70 4.60 -5 -4 4 35.30 4.70 -5 -4 4 26.60 5.90 -5 -4 4 24.10 5.10 4 4 -4 164.78 8.00 4 4 -4 174.98 9.90 4 4 -4 174.48 9.20 4 4 -4 194.88 10.30 -4 -4 4 168.88 10.10 -4 -4 4 158.58 8.40 -4 -4 4 181.08 8.30 -4 -4 4 176.18 6.20 -4 -4 4 188.78 15.80 3 4 -4 1.10 2.40 3 4 -4 1.60 2.40 3 4 -4 2.40 3.30 3 4 -4 -1.00 2.90 3 4 -4 -2.50 2.90 -3 -4 4 -0.10 1.40 -3 -4 4 1.50 2.30 -3 -4 4 0.40 3.00 -3 -4 4 -0.10 3.30 2 4 -4 156.98 7.60 2 4 -4 158.98 7.50 2 4 -4 155.28 6.40 2 4 -4 153.68 6.40 2 4 -4 144.49 7.40 -2 -4 4 119.29 8.90 -2 -4 4 152.98 6.50 -2 -4 4 155.28 8.10 -2 -4 4 154.68 5.00 -2 -4 4 156.88 6.40 -2 -4 4 153.28 4.70 1 4 -4 95.09 4.80 1 4 -4 106.39 6.30 1 4 -4 103.89 6.10 -1 -4 4 116.49 6.10 -1 -4 4 97.99 6.30 -1 -4 4 95.19 6.40 -1 -4 4 96.49 4.90 -1 -4 4 112.59 4.60 0 4 -4 666.63 17.00 0 4 -4 655.83 17.30 0 4 -4 659.83 17.80 0 4 -4 605.34 18.00 0 4 -4 628.14 16.40 0 -4 4 644.14 17.00 0 -4 4 635.34 17.00 0 -4 4 628.44 18.00 0 -4 4 670.23 17.90 0 -4 4 652.43 17.00 -1 4 -4 54.79 4.00 -1 4 -4 60.69 4.00 -1 4 -4 53.29 4.00 -1 4 -4 53.39 4.60 -1 4 -4 56.79 4.00 1 -4 4 56.99 4.10 1 -4 4 55.49 4.00 1 -4 4 60.89 4.40 1 -4 4 56.29 4.50 1 -4 4 62.19 4.70 -2 4 -4 153.88 6.90 -2 4 -4 164.68 6.00 -2 4 -4 162.88 6.60 -2 4 -4 154.38 6.80 2 -4 4 160.78 6.50 2 -4 4 155.38 6.50 2 -4 4 169.58 7.00 2 -4 4 160.18 6.90 -3 4 -4 15.70 2.80 -3 4 -4 13.10 2.10 -3 4 -4 14.90 3.00 -3 4 -4 17.50 3.00 3 -4 4 19.90 3.30 3 -4 4 11.50 2.80 3 -4 4 12.90 3.10 3 -4 4 16.00 2.70 -4 4 -4 3.10 2.40 -4 4 -4 1.30 2.80 4 -4 4 1.50 2.60 4 -4 4 3.50 2.90 4 -4 4 -3.30 2.60 4 -4 4 3.70 2.30 -5 4 -4 0.70 3.30 -5 4 -4 2.80 3.40 5 -4 4 6.30 2.50 5 -4 4 3.40 3.30 5 -4 4 2.60 3.40 5 -4 4 7.60 3.30 -6 4 -4 17.00 4.10 -6 4 -4 18.60 3.40 -6 4 -4 12.20 4.10 6 -4 4 12.10 4.10 6 -4 4 16.30 3.00 6 -4 4 13.90 4.50 6 -4 4 18.20 4.50 6 -4 4 13.90 3.90 -7 4 -4 3.40 3.00 -7 4 -4 4.30 4.90 -7 4 -4 13.80 4.40 -7 4 -4 7.70 4.80 7 -4 4 -7.80 4.30 7 -4 4 6.70 5.20 7 -4 4 0.40 4.60 7 -4 4 10.00 2.80 7 -4 4 7.60 4.10 -8 4 -4 3.80 3.60 -8 4 -4 5.40 5.90 -8 4 -4 5.30 5.50 8 -4 4 3.10 4.90 8 -4 4 -3.50 4.50 8 -4 4 4.40 4.40 7 3 -4 34.00 5.40 7 3 -4 44.40 6.70 -7 -3 4 33.20 5.40 -7 -3 4 28.20 6.70 -7 -3 4 26.60 6.50 -7 -3 4 25.00 6.10 6 3 -4 2.40 3.60 6 3 -4 1.70 4.70 6 3 -4 -0.10 3.20 -6 -3 4 -0.50 4.20 -6 -3 4 -0.30 6.20 -6 -3 4 -2.20 3.90 -6 -3 4 3.50 4.20 -6 -3 4 -6.10 4.20 5 3 -4 294.17 14.10 5 3 -4 279.87 10.70 5 3 -4 284.07 12.10 5 3 -4 283.87 10.60 5 3 -4 262.97 10.90 -5 -3 4 292.17 11.00 -5 -3 4 271.47 11.00 -5 -3 4 282.97 12.80 -5 -3 4 253.97 10.50 -5 -3 4 302.97 12.00 4 3 -4 4.10 3.10 4 3 -4 4.30 2.20 4 3 -4 3.10 3.40 4 3 -4 5.30 2.60 4 3 -4 5.40 2.90 -4 -3 4 4.60 3.10 -4 -3 4 3.60 2.50 -4 -3 4 3.50 2.60 -4 -3 4 3.10 3.60 3 3 -4 0.90 2.80 3 3 -4 2.80 2.90 3 3 -4 0.90 2.70 3 3 -4 1.40 1.90 -3 -3 4 1.60 3.10 -3 -3 4 1.60 2.10 -3 -3 4 -1.20 1.50 -3 -3 4 -0.40 2.60 -3 -3 4 2.00 2.10 2 3 -4 670.43 17.10 2 3 -4 683.93 17.20 2 3 -4 662.83 18.70 2 3 -4 613.84 18.30 2 3 -4 649.24 18.70 -2 -3 4 673.93 16.60 -2 -3 4 664.63 17.10 -2 -3 4 664.43 18.70 -2 -3 4 641.44 17.00 -2 -3 4 668.73 16.00 -2 -3 4 641.64 18.60 1 3 -4 145.09 6.80 1 3 -4 146.19 5.00 1 3 -4 142.69 6.60 1 3 -4 138.29 6.70 1 3 -4 146.39 5.10 1 3 -4 148.19 5.20 -1 -3 4 147.89 6.50 -1 -3 4 146.69 6.50 -1 -3 4 153.18 5.30 -1 -3 4 147.89 5.20 -1 -3 4 135.59 5.00 -1 -3 4 142.69 5.20 0 3 -4 25.30 3.10 0 3 -4 21.60 2.50 0 3 -4 22.60 2.70 0 3 -4 17.60 3.10 0 3 -4 19.00 2.90 0 -3 4 28.30 4.00 0 -3 4 25.80 3.90 0 -3 4 25.70 3.20 0 -3 4 22.60 2.70 0 -3 4 19.40 2.60 -1 3 -4 1336.27 33.00 -1 3 -4 1306.37 32.00 -1 3 -4 1307.47 32.10 -1 3 -4 1355.16 32.70 -1 3 -4 1309.57 32.40 1 -3 4 1360.76 33.00 1 -3 4 1351.66 32.10 1 -3 4 1275.27 32.00 -2 3 -4 5.10 2.30 -2 3 -4 1.70 2.00 -2 3 -4 2.40 2.30 -2 3 -4 1.00 1.30 2 -3 4 1.90 2.30 2 -3 4 4.40 2.10 2 -3 4 1.20 2.10 2 -3 4 1.90 2.10 -3 3 -4 272.87 9.20 -3 3 -4 254.07 9.90 3 -3 4 269.47 9.30 3 -3 4 252.77 9.10 3 -3 4 272.87 9.60 3 -3 4 292.37 9.10 -4 3 -4 1.20 2.70 -4 3 -4 0.10 2.90 -4 3 -4 -2.30 2.30 4 -3 4 3.00 2.60 4 -3 4 1.60 2.70 4 -3 4 1.40 2.20 4 -3 4 2.80 2.80 -5 3 -4 76.79 6.30 -5 3 -4 66.99 5.80 -5 3 -4 66.79 4.50 -5 3 -4 72.99 7.50 5 -3 4 69.39 6.40 5 -3 4 60.69 5.70 5 -3 4 58.99 6.10 5 -3 4 63.69 4.80 -6 3 -4 10.70 4.20 -6 3 -4 7.20 2.90 -6 3 -4 8.50 4.00 -6 3 -4 3.60 3.70 6 -3 4 10.40 4.30 6 -3 4 8.10 4.10 6 -3 4 5.50 2.80 6 -3 4 5.10 3.80 -7 3 -4 29.60 6.50 -7 3 -4 30.70 4.50 -7 3 -4 29.90 5.40 -7 3 -4 39.40 6.40 7 -3 4 36.50 5.50 7 -3 4 35.60 6.40 7 -3 4 41.10 5.90 7 -3 4 29.40 4.60 -8 3 -4 18.60 6.60 -8 3 -4 17.70 5.90 -8 3 -4 11.20 4.10 8 -3 4 26.20 7.10 8 -3 4 22.10 4.40 8 -3 4 24.60 6.20 8 2 -4 -5.80 4.50 8 2 -4 7.90 6.70 8 2 -4 7.90 4.30 -8 -2 4 2.10 5.00 -8 -2 4 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-3 5 -10 6.90 3.30 3 -5 10 6.50 4.60 3 -5 10 -1.30 3.50 3 -5 10 5.50 3.40 -4 5 -10 -4.10 3.60 -4 5 -10 1.50 5.50 4 -5 10 0.20 2.90 4 -5 10 9.10 4.00 4 -5 10 -1.80 5.00 4 -5 10 -4.70 5.00 -5 5 -10 -5.80 5.10 -5 5 -10 8.80 4.50 5 -5 10 2.10 5.90 5 -5 10 5.50 5.20 5 -5 10 2.10 4.60 6 4 -10 6.00 4.80 6 4 -10 -2.60 2.60 6 4 -10 -4.90 2.90 6 4 -10 18.30 6.70 -6 -4 10 1.30 2.60 -6 -4 10 9.10 10.80 -6 -4 10 -0.50 6.50 -6 -4 10 -0.10 5.60 5 4 -10 24.70 3.50 5 4 -10 35.40 5.90 5 4 -10 14.20 6.40 -5 -4 10 26.70 3.10 -5 -4 10 34.70 5.80 -5 -4 10 31.00 6.50 -5 -4 10 23.20 3.00 4 4 -10 39.40 8.70 -4 -4 10 43.30 6.60 -4 -4 10 47.60 4.30 -4 -4 10 32.40 4.30 -4 -4 10 41.50 5.70 3 4 -10 88.69 8.30 -3 -4 10 101.69 8.40 -3 -4 10 100.19 6.20 -3 -4 10 97.29 7.50 -3 -4 10 93.89 9.20 2 4 -10 20.80 4.90 -2 -4 10 31.80 5.40 -2 -4 10 19.50 4.40 -2 -4 10 29.50 5.60 -2 -4 10 25.10 5.40 -2 -4 10 22.70 4.30 1 4 -10 15.60 1.70 1 4 -10 14.80 1.40 1 4 -10 18.50 4.60 1 4 -10 16.00 4.30 -1 -4 10 20.40 4.80 -1 -4 10 19.80 5.10 -1 -4 10 12.90 4.70 -1 -4 10 17.30 3.30 -1 -4 10 16.80 1.60 -1 -4 10 21.00 5.20 -1 -4 10 16.90 1.60 -1 -4 10 9.60 4.50 0 4 -10 138.59 5.10 0 4 -10 143.69 5.30 0 4 -10 148.29 8.70 0 -4 10 147.69 8.70 0 -4 10 135.09 5.70 0 -4 10 146.99 9.40 0 -4 10 139.89 8.80 0 -4 10 131.39 9.50 0 -4 10 140.79 5.40 0 -4 10 138.99 5.40 -1 4 -10 38.20 3.90 -1 4 -10 32.70 5.20 1 -4 10 50.79 7.40 1 -4 10 40.00 6.00 1 -4 10 37.40 4.30 1 -4 10 35.90 4.10 1 -4 10 41.50 6.10 1 -4 10 47.00 7.10 -2 4 -10 66.49 5.30 -2 4 -10 58.69 7.40 2 -4 10 68.29 5.60 2 -4 10 73.69 7.80 2 -4 10 75.09 6.40 2 -4 10 73.49 6.00 2 -4 10 59.39 7.60 -3 4 -10 23.10 5.50 -3 4 -10 29.00 4.00 3 -4 10 20.30 4.40 3 -4 10 19.50 4.00 3 -4 10 31.10 5.90 -4 4 -10 5.90 3.80 -4 4 -10 1.20 4.90 4 -4 10 12.00 5.70 4 -4 10 5.60 4.80 4 -4 10 12.10 4.10 -5 4 -10 1.00 5.50 -5 4 -10 3.30 4.40 5 -4 10 4.90 5.90 5 -4 10 10.90 6.00 5 -4 10 7.80 4.30 7 3 -10 13.50 4.80 7 3 -10 -2.10 5.80 7 3 -10 1.80 4.60 -7 -3 10 3.40 6.90 -7 -3 10 -2.10 2.70 -7 -3 10 -5.00 7.20 6 3 -10 6.00 5.80 6 3 -10 0.70 1.80 6 3 -10 -8.80 4.30 -6 -3 10 1.70 1.80 -6 -3 10 1.00 4.60 -6 -3 10 2.50 5.80 -6 -3 10 -4.50 5.40 -6 -3 10 0.00 1.80 5 3 -10 112.99 8.60 5 3 -10 103.29 9.20 -5 -3 10 98.49 9.80 -5 -3 10 86.69 4.60 -5 -3 10 92.39 11.50 4 3 -10 -5.60 4.80 4 3 -10 4.80 3.70 -4 -3 10 8.50 5.30 -4 -3 10 -0.80 2.50 -4 -3 10 0.00 4.30 -4 -3 10 1.80 4.00 3 3 -10 119.29 7.90 -3 -3 10 137.39 7.10 -3 -3 10 131.99 8.40 -3 -3 10 125.39 9.10 -3 -3 10 123.39 8.00 -3 -3 10 130.59 10.20 -3 -3 10 135.29 8.60 -3 -3 10 132.99 12.00 2 3 -10 236.78 10.30 -2 -3 10 239.78 11.30 -2 -3 10 218.08 9.30 -2 -3 10 218.68 10.70 -2 -3 10 230.18 11.40 -2 -3 10 223.08 10.40 -2 -3 10 227.38 9.50 -2 -3 10 220.28 10.20 1 3 -10 204.38 9.90 -1 -3 10 179.98 10.30 -1 -3 10 190.98 9.60 -1 -3 10 180.78 9.60 -1 -3 10 184.38 11.40 -1 -3 10 193.18 9.80 -1 -3 10 178.68 7.40 0 3 -10 142.29 5.00 0 3 -10 139.29 8.40 0 3 -10 137.79 5.10 0 -3 10 145.69 8.30 0 -3 10 140.19 5.20 0 -3 10 106.49 12.30 0 -3 10 139.39 9.60 0 -3 10 131.79 8.60 0 -3 10 140.59 5.90 0 -3 10 157.38 8.90 -1 3 -10 17.60 2.80 -1 3 -10 21.40 3.70 -1 3 -10 24.30 5.10 1 -3 10 22.40 3.00 1 -3 10 19.20 5.00 1 -3 10 11.10 3.50 1 -3 10 23.60 5.80 1 -3 10 21.80 3.00 -2 3 -10 76.39 5.50 -2 3 -10 90.09 7.70 -2 3 -10 69.79 5.80 2 -3 10 74.19 8.30 2 -3 10 74.99 5.80 2 -3 10 83.79 8.50 2 -3 10 78.09 6.10 -3 3 -10 33.90 5.80 -3 3 -10 34.10 4.40 3 -3 10 25.30 5.50 3 -3 10 33.70 5.10 3 -3 10 32.00 4.50 -4 3 -10 3.00 5.30 -4 3 -10 5.30 3.80 4 -3 10 11.20 5.50 4 -3 10 21.50 6.40 4 -3 10 14.60 9.90 4 -3 10 3.90 3.90 -5 3 -10 -8.90 5.20 -5 3 -10 -5.30 4.40 5 -3 10 -4.10 5.40 5 -3 10 -7.80 6.20 7 2 -10 7.70 2.60 7 2 -10 -6.10 5.90 7 2 -10 6.60 4.30 7 2 -10 -0.40 2.20 -7 -2 10 5.90 2.70 -7 -2 10 5.00 2.40 -7 -2 10 5.60 6.80 -7 -2 10 -7.60 4.00 -7 -2 10 0.60 6.80 6 2 -10 1.60 4.90 6 2 -10 4.30 3.80 -6 -2 10 2.30 5.30 -6 -2 10 -5.30 5.20 -6 -2 10 -3.60 3.60 5 2 -10 -5.80 4.00 5 2 -10 2.00 3.70 -5 -2 10 1.40 3.20 -5 -2 10 -2.00 4.40 -5 -2 10 -0.70 4.40 -5 -2 10 0.30 2.60 4 2 -10 13.70 5.00 -4 -2 10 17.30 3.30 -4 -2 10 23.30 4.80 -4 -2 10 17.80 4.70 -4 -2 10 13.40 3.40 -4 -2 10 9.60 4.80 -4 -2 10 7.40 4.50 -3 -2 10 11.20 3.80 -3 -2 10 8.90 4.90 -3 -2 10 4.40 4.00 -3 -2 10 5.60 3.00 -3 -2 10 6.90 3.50 -3 -2 10 4.10 3.50 -3 -2 10 1.30 3.80 2 2 -10 6.00 3.70 -2 -2 10 -2.50 3.10 -2 -2 10 -0.90 3.20 -2 -2 10 -1.90 4.20 -2 -2 10 -1.60 2.70 -2 -2 10 -1.40 3.30 -2 -2 10 -2.50 3.30 -2 -2 10 5.80 5.80 1 2 -10 17.40 4.60 -1 -2 10 15.20 4.20 -1 -2 10 12.30 4.00 -1 -2 10 20.40 4.80 -1 -2 10 15.10 2.60 -1 -2 10 14.80 4.10 -1 -2 10 14.60 4.70 -1 -2 10 14.10 4.40 0 2 -10 10.30 2.10 0 2 -10 8.40 1.90 0 2 -10 8.80 4.40 0 -2 10 6.90 1.30 0 -2 10 5.70 3.70 0 -2 10 7.50 2.30 0 -2 10 7.10 6.40 0 -2 10 6.80 1.40 0 -2 10 7.80 2.10 0 -2 10 4.90 3.50 0 -2 10 9.40 3.90 0 -2 10 5.70 3.70 -1 2 -10 10.80 2.40 -1 2 -10 6.30 4.10 -1 2 -10 7.00 2.30 1 -2 10 6.30 2.60 1 -2 10 10.00 2.70 1 -2 10 8.30 4.40 -2 2 -10 18.30 4.90 -2 2 -10 21.10 3.60 -2 2 -10 19.40 3.60 -2 2 -10 25.50 6.50 2 -2 10 12.90 5.20 2 -2 10 24.90 5.60 2 -2 10 24.20 3.90 2 -2 10 26.90 4.20 -3 2 -10 7.50 4.70 -3 2 -10 12.20 3.50 3 -2 10 2.40 4.10 3 -2 10 23.30 5.30 -4 2 -10 27.10 6.50 -4 2 -10 15.60 4.30 4 -2 10 25.30 6.50 4 -2 10 18.50 4.60 4 -2 10 23.60 6.40 -5 2 -10 20.90 5.30 -5 2 -10 1.50 6.00 5 -2 10 6.70 7.20 5 -2 10 20.10 7.10 5 -2 10 11.30 5.60 7 1 -10 31.60 3.40 7 1 -10 18.10 6.40 7 1 -10 30.70 3.40 -7 -1 10 26.20 3.00 -7 -1 10 35.20 3.60 -7 -1 10 44.10 7.70 -7 -1 10 30.50 3.80 -7 -1 10 37.00 7.90 -7 -1 10 28.90 3.50 -7 -1 10 27.20 2.80 6 1 -10 11.90 5.70 -6 -1 10 20.50 3.50 -6 -1 10 17.70 8.80 -6 -1 10 18.80 3.40 -6 -1 10 17.10 3.20 -6 -1 10 32.00 6.30 5 1 -10 26.50 5.30 -5 -1 10 21.80 3.60 -5 -1 10 18.60 5.30 -5 -1 10 20.20 3.40 -5 -1 10 20.80 5.80 -5 -1 10 23.90 5.20 4 1 -10 216.68 10.90 -4 -1 10 240.08 10.40 -4 -1 10 215.08 8.80 -4 -1 10 235.48 9.40 -4 -1 10 210.58 11.70 -4 -1 10 241.18 11.00 -4 -1 10 223.58 11.20 -4 -1 10 212.88 10.40 3 1 -10 2.00 4.30 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5.40 2.80 -2 1 -10 0.00 4.60 -2 1 -10 4.10 3.90 2 -1 10 0.70 4.40 2 -1 10 3.60 3.50 2 -1 10 0.10 3.20 -3 1 -10 8.20 5.00 -3 1 -10 7.20 3.80 3 -1 10 3.50 4.90 3 -1 10 6.10 4.60 3 -1 10 8.80 3.80 3 -1 10 0.50 5.50 3 -1 10 12.00 5.80 -4 1 -10 6.30 5.80 -4 1 -10 2.30 4.00 4 -1 10 9.30 6.40 4 -1 10 4.80 4.50 4 -1 10 4.00 5.20 4 -1 10 9.40 6.10 8 0 -10 16.20 3.10 8 0 -10 3.50 6.60 -8 0 10 6.50 3.30 -8 0 10 5.60 6.70 -8 0 10 17.60 5.00 7 0 -10 -0.50 5.20 7 0 -10 10.40 2.20 -7 0 10 6.30 2.00 -7 0 10 8.30 3.40 -7 0 10 8.00 5.50 -7 0 10 3.00 2.10 6 0 -10 6.00 5.10 6 0 -10 8.00 5.30 -6 0 10 4.70 5.30 -6 0 10 11.30 2.40 -6 0 10 1.90 4.20 -6 0 10 13.20 9.20 -6 0 10 17.50 3.60 -6 0 10 7.90 2.30 5 0 -10 32.80 5.40 -5 0 10 37.60 4.30 -5 0 10 32.30 4.70 -5 0 10 35.80 5.80 -5 0 10 34.00 4.50 -5 0 10 35.90 5.60 4 0 -10 -1.80 3.90 4 0 -10 -2.40 3.90 -4 0 10 2.10 2.60 -4 0 10 -6.70 3.30 -4 0 10 -2.10 3.70 -4 0 10 2.20 4.70 -4 0 10 -7.80 3.40 -4 0 10 -4.30 3.10 3 0 -10 108.99 8.30 -3 0 10 126.89 8.40 -3 0 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5.70 7 -4 -10 11.00 5.30 7 -4 -10 7.90 5.10 -7 4 10 5.50 5.50 -7 4 10 6.10 4.20 -7 4 10 16.70 4.60 6 -4 -10 7.40 3.30 6 -4 -10 6.80 5.10 6 -4 -10 12.50 3.70 -6 4 10 10.20 5.90 -6 4 10 5.20 3.90 -6 4 10 10.20 4.90 -6 4 10 3.90 5.70 5 -4 -10 25.20 6.00 5 -4 -10 22.90 4.20 -5 4 10 23.40 5.70 -5 4 10 21.90 4.20 -5 4 10 38.60 7.50 -5 4 10 23.30 4.20 -5 4 10 21.90 5.60 4 -4 -10 -2.00 5.10 4 -4 -10 8.00 3.30 4 -4 -10 2.60 3.00 -4 4 10 -6.40 4.60 -4 4 10 8.90 5.90 -4 4 10 4.20 3.60 -4 4 10 -6.90 3.40 -4 4 10 2.60 3.90 3 -4 -10 5.30 5.00 3 -4 -10 2.70 3.30 3 -4 -10 -5.70 3.20 -3 4 10 6.30 7.10 -3 4 10 -1.20 10.20 -3 4 10 -7.50 3.60 -3 4 10 -1.20 3.90 -3 4 10 0.20 5.70 -3 4 10 -0.10 4.80 2 -4 -10 18.80 5.90 2 -4 -10 19.50 4.80 2 -4 -10 21.20 4.10 -2 4 10 17.90 4.60 -2 4 10 21.50 5.20 -2 4 10 15.40 5.60 -2 4 10 27.10 8.90 -2 4 10 17.80 5.00 -2 4 10 15.00 5.30 1 -4 -10 -3.10 4.90 1 -4 -10 4.40 4.20 -1 4 10 -4.20 5.10 -1 4 10 8.30 6.10 -1 4 10 8.30 5.60 -1 4 10 0.20 4.50 0 -4 -10 8.10 5.00 0 -4 -10 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-1.50 2.80 -2 -6 11 3.90 1.90 -2 -6 11 9.90 5.20 -2 -6 11 0.20 4.40 1 6 -11 2.00 3.60 1 6 -11 0.70 1.90 1 6 -11 0.80 2.00 -1 -6 11 -5.30 3.80 -1 -6 11 -9.40 5.20 -1 -6 11 2.50 2.10 -1 -6 11 -1.00 4.90 0 6 -11 53.49 6.70 0 6 -11 42.80 3.80 0 6 -11 57.69 8.10 0 6 -11 36.20 4.70 0 -6 11 49.50 6.20 0 -6 11 35.20 6.30 0 -6 11 44.40 4.60 0 -6 11 39.90 4.40 0 -6 11 32.90 6.70 -1 6 -11 -2.50 3.60 -1 6 -11 3.60 3.00 1 -6 11 1.00 2.40 1 -6 11 -0.60 5.80 1 -6 11 9.80 3.20 1 -6 11 7.40 3.00 1 -6 11 7.30 5.10 -2 6 -11 2.50 4.00 2 -6 11 -0.60 3.70 2 -6 11 -0.40 8.10 2 -6 11 0.60 5.20 -3 6 -11 11.90 5.80 -3 6 -11 16.60 3.80 3 -6 11 15.60 6.00 3 -6 11 20.10 4.90 3 -6 11 13.40 4.00 3 -6 11 11.00 4.60 -4 6 -11 4.50 4.00 -4 6 -11 -3.20 5.60 4 -6 11 7.70 5.50 4 -6 11 -6.90 4.10 4 -6 11 -2.30 5.60 5 5 -11 14.20 5.90 -5 -5 11 10.60 1.70 -5 -5 11 14.90 6.10 -5 -5 11 -2.70 6.30 4 5 -11 0.50 5.00 -4 -5 11 -4.10 4.90 -4 -5 11 2.00 2.50 -4 -5 11 -1.50 3.20 -4 -5 11 -0.80 7.20 3 5 -11 27.80 6.00 -3 -5 11 23.10 4.00 -3 -5 11 24.30 5.20 -3 -5 11 18.10 5.20 -3 -5 11 25.60 5.90 2 5 -11 -4.30 4.90 -2 -5 11 -1.90 4.50 -2 -5 11 -4.30 7.20 -2 -5 11 2.80 4.70 -2 -5 11 4.10 6.00 -2 -5 11 6.90 3.80 1 5 -11 7.90 3.80 1 5 -11 5.20 1.30 1 5 -11 5.00 1.50 1 5 -11 5.20 4.90 -1 -5 11 5.00 1.50 -1 -5 11 2.20 5.20 -1 -5 11 4.40 4.80 -1 -5 11 6.70 6.90 -1 -5 11 3.70 5.10 -1 -5 11 4.30 1.30 -1 -5 11 12.80 3.50 0 5 -11 11.20 2.00 0 5 -11 13.60 2.10 0 5 -11 19.70 4.30 0 -5 11 10.00 2.20 0 -5 11 15.40 2.90 0 -5 11 9.50 4.70 0 -5 11 12.00 5.00 0 -5 11 11.20 5.20 -1 5 -11 2.70 4.00 -1 5 -11 -1.90 2.40 1 -5 11 0.70 4.50 1 -5 11 1.70 2.50 1 -5 11 2.60 4.40 1 -5 11 4.20 2.50 1 -5 11 10.10 5.80 1 -5 11 6.10 8.60 -2 5 -11 5.70 3.10 -2 5 -11 10.40 4.90 -2 5 -11 11.10 3.30 2 -5 11 11.00 7.20 2 -5 11 8.30 3.40 2 -5 11 3.90 4.70 2 -5 11 11.60 3.70 2 -5 11 10.20 4.40 -3 5 -11 39.40 5.70 -3 5 -11 31.10 6.20 3 -5 11 27.40 5.30 3 -5 11 32.70 4.90 3 -5 11 33.30 5.10 3 -5 11 22.90 6.50 -4 5 -11 1.20 4.10 -4 5 -11 -1.30 6.20 4 -5 11 -2.10 5.30 4 -5 11 -1.20 4.30 4 -5 11 -0.10 5.00 -5 5 -11 19.90 5.70 -5 5 -11 4.30 6.70 5 -5 11 25.10 5.40 5 -5 11 5.10 6.50 5 4 -11 12.80 6.30 5 4 -11 9.10 5.30 -5 -4 11 -1.60 5.40 -5 -4 11 6.10 5.60 4 4 -11 27.10 5.80 -4 -4 11 34.60 4.90 -4 -4 11 37.50 7.30 -4 -4 11 29.30 6.00 3 4 -11 18.20 5.60 -3 -4 11 25.30 6.50 -3 -4 11 19.60 5.10 -3 -4 11 17.90 6.10 -3 -4 11 23.00 4.00 -3 -4 11 12.90 4.50 -3 -4 11 25.80 5.10 2 4 -11 40.30 7.10 -2 -4 11 54.19 8.60 -2 -4 11 45.40 7.00 -2 -4 11 50.89 7.20 -2 -4 11 37.60 4.90 -2 -4 11 48.80 6.10 -2 -4 11 41.30 6.30 -2 -4 11 42.20 6.40 1 4 -11 63.39 7.30 -1 -4 11 58.29 7.30 -1 -4 11 81.39 7.50 -1 -4 11 55.19 5.30 -1 -4 11 63.19 7.90 -1 -4 11 67.59 7.60 -1 -4 11 72.39 9.10 0 4 -11 45.60 6.60 0 4 -11 47.20 3.10 0 4 -11 40.50 3.10 0 -4 11 32.50 6.60 0 -4 11 41.50 6.10 0 -4 11 48.80 7.20 0 -4 11 43.90 5.30 0 -4 11 38.60 3.60 -1 4 -11 29.70 5.40 -1 4 -11 31.00 3.90 1 -4 11 27.90 6.40 1 -4 11 33.30 5.10 1 -4 11 26.20 5.50 1 -4 11 38.20 4.30 1 -4 11 33.20 4.40 -2 4 -11 10.40 4.90 -2 4 -11 0.70 3.00 -2 4 -11 3.60 3.40 2 -4 11 11.20 3.30 2 -4 11 5.20 5.10 2 -4 11 1.40 3.80 2 -4 11 7.30 5.80 2 -4 11 0.40 4.40 -3 4 -11 40.30 6.80 -3 4 -11 39.50 5.00 3 -4 11 34.90 6.50 3 -4 11 34.40 4.60 3 -4 11 34.20 5.40 -4 4 -11 0.60 5.20 -4 4 -11 8.80 4.10 4 -4 11 -9.10 5.30 4 -4 11 -4.90 5.10 4 -4 11 -3.20 4.00 5 -4 11 28.50 6.70 6 3 -11 17.80 6.80 6 3 -11 5.50 5.00 -6 -3 11 16.30 5.60 -6 -3 11 31.20 7.40 -6 -3 11 36.00 7.00 5 3 -11 3.10 5.20 5 3 -11 -2.90 5.00 -5 -3 11 6.00 5.30 -5 -3 11 3.90 2.80 -5 -3 11 8.70 6.70 -5 -3 11 2.60 4.10 4 3 -11 3.10 5.20 -4 -3 11 7.80 4.90 -4 -3 11 12.10 5.30 -4 -3 11 9.30 4.00 -4 -3 11 9.70 7.30 -4 -3 11 5.10 5.10 -4 -3 11 6.30 3.40 -3 -3 11 10.30 5.70 -3 -3 11 4.40 4.50 -3 -3 11 -9.60 4.60 -3 -3 11 10.60 4.90 -3 -3 11 3.50 3.80 -3 -3 11 9.50 3.80 -3 -3 11 7.90 3.40 2 3 -11 14.80 4.20 -2 -3 11 3.40 3.60 -2 -3 11 2.40 4.80 -2 -3 11 4.20 3.20 -2 -3 11 11.50 5.00 -2 -3 11 11.40 4.20 -2 -3 11 7.90 4.70 -2 -3 11 -3.00 4.70 1 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13 53.19 7.10 -3 -1 13 69.09 8.20 -3 -1 13 49.70 7.50 -3 -1 13 33.10 6.40 2 1 -13 0.50 4.60 -2 -1 13 0.10 5.40 -2 -1 13 0.20 4.70 -2 -1 13 -0.80 4.60 -2 -1 13 3.50 3.30 1 1 -13 23.80 3.30 1 1 -13 31.30 9.90 1 1 -13 26.10 3.60 1 1 -13 23.10 6.50 -1 -1 13 20.30 6.00 -1 -1 13 33.00 4.00 -1 -1 13 23.90 3.00 -1 -1 13 17.00 5.90 -1 -1 13 23.00 2.50 -1 -1 13 25.80 3.30 0 1 -13 18.50 3.40 0 1 -13 11.20 5.90 0 -1 13 17.50 3.30 0 -1 13 22.20 6.20 0 -1 13 15.10 6.30 0 -1 13 14.20 6.70 -1 1 -13 24.40 4.20 -1 1 -13 48.70 7.70 1 -1 13 23.00 7.10 1 -1 13 38.60 7.60 1 -1 13 37.30 4.90 1 -1 13 37.10 6.00 1 -1 13 42.50 7.80 -6 0 13 -5.20 3.40 -6 0 13 6.50 4.90 -6 0 13 -4.40 7.20 5 0 -13 -0.10 6.70 -5 0 13 14.30 5.50 -5 0 13 16.10 5.50 -5 0 13 8.00 4.00 -5 0 13 11.20 8.50 4 0 -13 5.00 5.10 -4 0 13 -7.50 4.10 -4 0 13 -9.10 4.40 -4 0 13 -8.50 7.60 3 0 -13 21.50 6.20 -3 0 13 22.20 4.90 -3 0 13 25.30 5.20 -3 0 13 29.00 6.70 -3 0 13 18.70 5.70 2 0 -13 9.70 5.10 2 0 -13 15.10 1.80 -2 0 13 5.90 5.50 -2 0 13 11.20 5.00 -2 0 13 10.00 5.20 -2 0 13 13.20 4.00 -2 0 13 14.40 1.60 -2 0 13 18.20 2.30 1 0 -13 1.30 2.60 1 0 -13 3.30 5.20 1 0 -13 2.80 2.50 1 0 -13 3.20 4.50 -1 0 13 -7.10 3.10 -1 0 13 2.10 2.70 -1 0 13 -4.70 2.80 -1 0 13 -2.10 6.10 -1 0 13 -0.10 5.40 -1 0 13 -1.00 2.90 -1 0 13 5.60 5.30 0 0 -13 -0.20 4.10 0 0 -13 -8.90 5.20 0 0 -13 5.00 4.80 0 0 13 0.00 2.30 0 0 13 4.30 5.70 0 0 13 -5.40 6.10 0 0 13 5.80 6.70 0 0 13 -3.70 3.40 0 0 13 5.60 4.20 -1 0 -13 -1.10 3.80 -1 0 -13 2.30 6.00 -1 0 -13 4.00 4.40 1 0 13 -5.90 7.10 1 0 13 8.40 6.30 1 0 13 -2.40 4.10 1 0 13 -6.40 6.20 5 -1 -13 8.60 6.30 -5 1 13 -1.60 3.50 -5 1 13 -6.00 5.60 4 -1 -13 16.60 6.30 -4 1 13 13.10 6.00 -4 1 13 18.90 4.60 3 -1 -13 -0.10 1.80 3 -1 -13 9.00 6.00 3 -1 -13 -1.80 1.40 -3 1 13 1.20 1.60 -3 1 13 -3.70 4.40 -3 1 13 -6.20 5.40 -3 1 13 5.70 5.50 -3 1 13 -0.20 1.50 -3 1 13 -0.90 6.10 2 -1 -13 8.20 4.90 2 -1 -13 1.00 2.80 2 -1 -13 7.40 2.50 -2 1 13 -1.80 5.50 -2 1 13 1.40 2.70 -2 1 13 -2.00 2.80 -2 1 13 0.60 5.30 -2 1 13 -2.00 4.70 -2 1 13 5.60 4.50 1 -1 -13 27.80 6.30 1 -1 -13 27.60 7.10 -1 1 13 24.70 6.90 -1 1 13 28.70 4.30 -1 1 13 32.40 6.60 -1 1 13 29.30 4.80 -1 1 13 27.20 6.60 0 -1 -13 6.50 4.70 0 -1 -13 9.30 6.30 0 -1 -13 11.80 4.20 0 1 13 1.20 5.90 0 1 13 11.50 4.40 0 1 13 3.30 6.00 0 1 13 8.50 6.40 5 -2 -13 -11.30 5.90 -5 2 13 14.40 6.10 -5 2 13 7.30 3.90 4 -2 -13 3.10 6.00 4 -2 -13 7.10 4.40 -4 2 13 12.10 6.80 -4 2 13 5.90 2.30 -4 2 13 3.70 4.50 -4 2 13 8.10 2.50 -4 2 13 10.20 6.40 3 -2 -13 9.10 3.00 3 -2 -13 -0.50 3.70 3 -2 -13 11.20 5.80 -3 2 13 -11.90 5.60 -3 2 13 5.90 5.00 -3 2 13 3.70 3.60 -3 2 13 -12.30 5.50 -3 2 13 7.20 3.20 2 -2 -13 1.20 5.40 -2 2 13 5.90 5.50 -2 2 13 13.90 6.30 -2 2 13 4.40 5.50 -2 2 13 4.10 3.70 -2 2 13 -1.90 9.20 -2 -4 14 9.20 4.20 -2 -4 14 5.30 5.30 -2 -4 14 -9.90 5.60 1 4 -14 30.00 6.10 -1 -4 14 28.80 6.50 -1 -4 14 16.70 3.10 -1 -4 14 14.50 6.70 0 4 -14 5.80 5.80 0 -4 14 17.10 8.20 0 -4 14 1.80 5.50 0 -4 14 11.80 6.60 -3 -3 14 -6.70 5.70 -3 -3 14 4.40 4.50 -2 -3 14 2.90 3.80 -2 -3 14 8.90 6.20 -2 -3 14 7.00 5.60 1 3 -14 6.80 5.90 -1 -3 14 12.60 5.80 -1 -3 14 -3.50 6.00 0 3 -14 4.90 5.70 0 -3 14 2.70 1.90 0 -3 14 4.50 2.00 0 -3 14 -5.00 6.10 0 -3 14 7.50 5.60 -4 -2 14 7.40 5.30 -4 -2 14 7.20 5.30 -4 -2 14 11.20 5.60 -3 -2 14 15.10 5.70 -3 -2 14 1.00 5.20 -3 -2 14 1.20 4.50 -2 -2 14 95.59 10.00 -2 -2 14 73.59 9.30 -2 -2 14 74.99 6.90 1 2 -14 13.10 6.50 -1 -2 14 0.80 5.80 -1 -2 14 3.50 5.40 0 2 -14 44.70 8.10 0 2 -14 31.00 3.50 0 -2 14 26.30 3.30 0 -2 14 40.90 7.40 0 -2 14 32.30 3.70 0 -2 14 36.20 7.60 -4 -1 14 9.40 5.40 -4 -1 14 0.70 5.00 -3 -1 14 7.10 4.40 -3 -1 14 7.90 5.70 -3 -1 14 17.40 5.30 -2 -1 14 3.20 5.90 -2 -1 14 0.40 5.60 -2 -1 14 10.10 3.70 -2 -1 14 5.00 5.70 1 1 -14 38.50 7.40 -1 -1 14 37.90 3.10 -1 -1 14 34.20 3.10 -1 -1 14 32.50 7.50 -1 -1 14 30.90 7.20 4 0 -14 -6.30 6.50 -4 0 14 -9.60 5.60 -4 0 14 -7.80 5.00 -4 0 14 5.70 4.90 3 0 -14 4.50 5.40 -3 0 14 -0.50 9.00 -3 0 14 6.60 4.60 -3 0 14 7.60 6.10 -3 0 14 5.90 5.40 -3 0 14 6.70 6.10 2 0 -14 4.70 5.40 -2 0 14 8.40 6.00 -2 0 14 -0.40 6.40 -2 0 14 -1.30 5.30 -2 0 14 -4.90 3.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 20167 _shelx_res_file ; TITL UMD1725_a.res in P-1 REM Old TITL UMD1725 in P-1 REM SHELXT solution in P-1 REM R1 0.176, Rweak 0.017, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C16 N2 O4 CELL 0.71073 8.3965 8.9879 12.0126 101.73 100.818 112.463 ZERR 2 0.0013 0.0014 0.0016 0.005 0.005 0.005 LATT 1 SFAC C H N O UNIT 32 40 4 8 EQIV $1 1-X,-Y,1-Z L.S. 10 PLAN 20 SIZE 0.13 0.155 0.19 TEMP -73.15 HTAB N2 O4 HTAB N1 O4_$1 BOND $H LIST 6 CONF HTAB 2 fmap 2 acta 50 REM REM REM WGHT 0.038700 0.385200 EXTI 0.050237 FVAR 0.87990 O1 4 0.032193 0.337801 0.507221 11.00000 0.05061 0.04267 = 0.06259 0.00980 0.02229 0.01476 O2 4 0.306164 0.465351 0.484848 11.00000 0.03814 0.03301 = 0.04184 0.00476 0.00687 0.00992 O3 4 0.649688 0.336066 1.042257 11.00000 0.04453 0.07876 = 0.03104 0.00527 0.01239 0.00681 O4 4 0.691010 0.297110 0.862940 11.00000 0.03319 0.04473 = 0.02478 -0.00081 0.00316 0.01198 N1 3 0.236772 -0.073156 0.293154 11.00000 0.04485 0.04216 = 0.03070 0.00034 0.00809 0.01980 N2 3 0.341646 0.124262 0.798895 11.00000 0.03226 0.03984 = 0.02669 0.00217 0.00698 0.00647 C1 1 0.256727 0.591969 0.656875 11.00000 0.07162 0.05180 = 0.04486 0.00281 0.00709 0.03229 AFIX 123 H1A 2 0.381755 0.667024 0.664976 10.50000 -1.50000 H1B 2 0.184717 0.655833 0.656136 10.50000 -1.50000 H1C 2 0.253096 0.545711 0.724026 10.50000 -1.50000 H1D 2 0.164624 0.578688 0.698449 10.50000 -1.50000 H1E 2 0.361662 0.589879 0.707289 10.50000 -1.50000 H1F 2 0.293282 0.700001 0.639399 10.50000 -1.50000 AFIX 0 C2 1 0.181679 0.451168 0.543649 11.00000 0.04723 0.03558 = 0.04062 0.01252 0.00974 0.02077 C3 1 0.261617 0.338050 0.378717 11.00000 0.03178 0.03562 = 0.03473 0.00830 0.00820 0.00856 C4 1 0.233008 0.374829 0.273653 11.00000 0.05143 0.04641 = 0.04626 0.02301 0.01430 0.01648 AFIX 43 H4 2 0.232868 0.480442 0.273528 11.00000 -1.20000 AFIX 0 C5 1 0.204028 0.257973 0.166654 11.00000 0.06715 0.06992 = 0.03858 0.02833 0.02045 0.02572 AFIX 43 H5 2 0.183884 0.285171 0.094493 11.00000 -1.20000 AFIX 0 C6 1 0.204143 0.105045 0.163948 11.00000 0.05013 0.06338 = 0.02908 0.01139 0.01690 0.01889 AFIX 43 H6 2 0.185536 0.026131 0.091242 11.00000 -1.20000 AFIX 0 C7 1 0.232522 0.068883 0.271615 11.00000 0.02867 0.04233 = 0.03083 0.00702 0.00972 0.01058 C8 1 0.261060 0.183288 0.381276 11.00000 0.02545 0.03638 = 0.02696 0.00549 0.00498 0.00817 C9 1 0.286018 0.103871 0.471243 11.00000 0.04362 0.03587 = 0.02690 0.00362 0.00191 0.01700 C10 1 0.269661 -0.050451 0.413185 11.00000 0.05114 0.04156 = 0.03055 0.00552 0.00339 0.02174 AFIX 43 H10 2 0.279640 -0.131310 0.450608 11.00000 -1.20000 AFIX 0 C11 1 0.323207 0.176474 0.603022 11.00000 0.09091 0.04078 = 0.02692 0.00311 -0.00041 0.03339 AFIX 23 H11A 2 0.452274 0.256933 0.637706 11.00000 -1.20000 H11B 2 0.251842 0.240759 0.615970 11.00000 -1.20000 AFIX 0 C12 1 0.280221 0.048313 0.666907 11.00000 0.03861 0.04591 = 0.02650 -0.00177 0.00530 0.00362 AFIX 23 H12A 2 0.338040 -0.026433 0.645287 11.00000 -1.20000 H12B 2 0.148235 -0.022195 0.640712 11.00000 -1.20000 AFIX 0 C13 1 0.308686 -0.010368 0.858026 11.00000 0.07170 0.05326 = 0.03921 0.01489 0.01827 0.00264 AFIX 137 H13A 2 0.365424 -0.081856 0.829846 11.00000 -1.50000 H13B 2 0.178626 -0.079437 0.838858 11.00000 -1.50000 H13C 2 0.360294 0.041492 0.944331 11.00000 -1.50000 AFIX 0 C14 1 0.265987 0.239969 0.843180 11.00000 0.05478 0.09114 = 0.03793 0.00143 0.01294 0.04212 AFIX 137 H14A 2 0.307349 0.279256 0.930312 11.00000 -1.50000 H14B 2 0.134050 0.180428 0.815872 11.00000 -1.50000 H14C 2 0.306284 0.337113 0.812783 11.00000 -1.50000 AFIX 0 C15 1 0.942628 0.476677 1.030290 11.00000 0.03734 0.03714 = 0.02276 0.00369 0.00251 0.01509 AFIX 43 H15 2 0.987334 0.519292 1.114575 11.00000 -1.20000 AFIX 0 C16 1 0.746302 0.361168 0.976373 11.00000 0.03719 0.03505 = 0.02669 0.00557 0.00652 0.01591 H1 2 0.239729 -0.159309 0.241552 11.00000 0.05474 H2 2 0.474843 0.191125 0.823602 11.00000 0.04832 HKLF 4 REM UMD1725_a.res in P-1 REM R1 = 0.0452 for 2087 Fo > 4sig(Fo) and 0.0736 for all 2877 data REM 210 parameters refined using 0 restraints END WGHT 0.0387 0.3852 REM Instructions for potential hydrogen bonds EQIV $2 -x, -y+1, -z+1 HTAB C1 O1_$2 EQIV $3 -x+1, -y+1, -z+2 HTAB C1 O3_$3 HTAB C11 O1 HTAB C13 O3 HTAB N1 O4_$1 HTAB N2 O3 HTAB N2 O4 REM Highest difference peak 0.258, deepest hole -0.203, 1-sigma level 0.036 Q1 1 0.3974 0.2959 0.6328 11.00000 0.05 0.26 Q2 1 0.2171 0.1003 0.6480 11.00000 0.05 0.21 Q3 1 0.1989 -0.0591 0.6470 11.00000 0.05 0.17 Q4 1 0.2519 0.0266 0.9347 11.00000 0.05 0.16 Q5 1 0.2463 0.0589 0.8432 11.00000 0.05 0.15 Q6 1 0.1493 0.1601 0.5999 11.00000 0.05 0.15 Q7 1 0.2853 0.1117 0.5235 11.00000 0.05 0.15 Q8 1 0.3471 0.0671 0.4531 11.00000 0.05 0.14 Q9 1 0.2934 0.3399 0.2365 11.00000 0.05 0.14 Q10 1 0.3460 -0.0243 0.3607 11.00000 0.05 0.13 Q11 1 0.3189 0.3840 0.3367 11.00000 0.05 0.13 Q12 1 0.7183 0.2967 1.0444 11.00000 0.05 0.13 Q13 1 0.2045 0.2220 0.3806 11.00000 0.05 0.13 Q14 1 0.2137 0.0207 0.4445 11.00000 0.05 0.13 Q15 1 0.6663 0.2050 0.8809 11.00000 0.05 0.13 Q16 1 0.2769 0.1529 0.3298 11.00000 0.05 0.12 Q17 1 0.1735 0.3108 0.3199 11.00000 0.05 0.12 Q18 1 0.3274 0.2743 0.3989 11.00000 0.05 0.12 Q19 1 0.2834 0.1585 0.4344 11.00000 0.05 0.12 Q20 1 1.0305 0.4390 1.0139 11.00000 0.05 0.12 ; _shelx_res_checksum 2422 _shelxl_version_number 2014/6