############################################################################## # # # This CIF contains the data for a data article accepted for # # publication in IUCrData. It conforms to the requirements of # # Notes for Authors for IUCrData, and has been # # peer reviewed under the auspices of IUCrData. # # # # 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 data # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'form.cif (version 2.0)' _journal_data_validation_number ? _journal_date_recd_electronic 2024-05-13 _journal_date_accepted 2024-05-21 _journal_name_full 'IUCrData' _journal_year 2024 _journal_volume 9 _journal_issue 1 _journal_page_first 0 _journal_page_last 0 _journal_paper_category HO _journal_paper_doi 10.1107/S2414314624004759 _journal_coeditor_code HB4471 _publ_contact_author_name 'G.Jerald Maria Antony' _publ_contact_author_address ; Department of Chemistry National College Thiruchirappalli, Tamil Nadu INDIA ; _publ_contact_author_email 'jerelewin.mine@gmail.com' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ; 2-(10-Bromoanthracen-9-yl)-N-phenylaniline ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Dhandayutham Saravanan' ? ; Department of Chemistry National College Thiruchirappalli Tamil Nadu, India ; 'C. Ponraj' ? ; Department of Chemistry National College Thiruchirappalli Tamil Nadu, India ; 'Themmila Khamrang' ? ; Department of Chemistry Dhanamanjuri University Manipur 795 001 India ; 'Madhukar Hemamalini' ? ; Department of Chemistry Mother Teresa Women's University Kodaikanal Tamil Nadu, India ; 'G. Jerald Maria Antony' ? ; Department of Chemistry National College Thiruchirappalli Tamil Nadu, India ; _publ_section_synopsis ; The N---H group of the title compound does not form a hydrogen bond due to steric hindrance. ; data_I _audit_creation_method 'SHELXL-2018/3' _chemical_name_systematic ; 2-(10-Bromoanthracen-9-yl)-N-phenylaniline ; _chemical_name_common ? _chemical_formula_moiety 'C26 H18 Br N' _chemical_formula_sum 'C26 H18 Br N' _chemical_formula_iupac 'C26 H18 Br N' _chemical_formula_weight 424.32 _chemical_melting_point ? _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 13.0619(17) _cell_length_b 7.6891(10) _cell_length_c 20.475(3) _cell_angle_alpha 90 _cell_angle_beta 106.809(14) _cell_angle_gamma 90 _cell_volume 1968.6(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3999 _cell_measurement_theta_min 3.368 _cell_measurement_theta_max 26.372 _cell_measurement_temperature 293(2) _exptl_crystal_description Plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.390 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 2.099 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; (CrysAlis RED; Agilent, 2012) ; _exptl_absorpt_correction_T_min 0.4323 _exptl_absorpt_correction_T_max 0.5716 _diffrn_ambient_temperature 293(2) _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Agilent Xcalibur, Atlas, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 12046 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_unetI/netI 0.0413 _diffrn_reflns_theta_min 3.368 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_full 26.000 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _refine_special_details ; The N-bound hydrogen atom was located in a difference map and its position was freely refined. The remaining hydrogen atoms were positioned geometrically [C---H = 0.93 \%A] and were refined using a riding model, with U~iso~(H) = 1.2 or 1.5U~eq~(C). ; _reflns_number_total 3999 _reflns_number_gt 3115 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0677 _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_gt 0.1180 _refine_ls_wR_factor_ref 0.1293 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_number_reflns 3999 _refine_ls_number_parameters 257 _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^)+(0.0558P)^2^+1.6534P] 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 0.806 _refine_diff_density_min -1.402 _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' 'Br' 'Br' -0.2901 2.4595 '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' _computing_data_collection ; CrysAlis PRO (Agilent, 2012) ; _computing_cell_refinement ; CrysAlis PRO (Agilent, 2012) ; _computing_data_reduction ; CrysAlis PRO (Agilent, 2012) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_molecular_graphics ; PLATON (Spek, 2020) ; _computing_publication_material ; PLATON (Spek, 2020) ; 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 Br Br1 -0.02528(3) -0.04566(6) 0.34351(2) 0.0715(2) Uani d 1 . . N N1 0.4598(2) 0.3135(4) 0.41519(18) 0.0577(9) Uani d 1 . . C C3 0.1079(2) 0.2407(4) 0.40118(14) 0.0324(6) Uani d 1 . . C C12 0.1886(2) 0.3680(4) 0.40287(14) 0.0315(6) Uani d 1 . . C C11 0.2396(2) 0.3735(4) 0.35115(14) 0.0309(6) Uani d 1 . . C C5 0.1305(2) 0.1255(4) 0.29426(14) 0.0321(6) Uani d 1 . . C C10 0.2127(2) 0.2523(4) 0.29757(14) 0.0306(6) Uani d 1 . . C C4 0.0816(2) 0.1236(4) 0.34678(15) 0.0346(6) Uani d 1 . . C C15 0.3228(2) 0.5092(4) 0.35332(15) 0.0338(6) Uani d 1 . . C C9 0.2637(2) 0.2517(4) 0.24464(15) 0.0396(7) Uani d 1 . . H H9 0.317747 0.331703 0.246104 0.048 Uiso calc 1 . . C C20 0.4302(2) 0.4749(4) 0.38369(16) 0.0374(7) Uani d 1 . . C C2 0.0601(3) 0.2382(4) 0.45579(15) 0.0424(7) Uani d 1 . . H H2 0.007271 0.156905 0.455513 0.051 Uiso calc 1 . . C C8 0.2351(3) 0.1373(4) 0.19247(16) 0.0467(8) Uani d 1 . . H H8 0.269377 0.139879 0.158491 0.056 Uiso calc 1 . . C C21 0.5558(2) 0.2265(4) 0.41906(17) 0.0410(7) Uani d 1 . . C C13 0.2159(3) 0.4878(4) 0.45853(16) 0.0426(7) Uani d 1 . . H H13 0.267045 0.573083 0.460148 0.051 Uiso calc 1 . . C C6 0.1034(3) 0.0083(4) 0.23773(16) 0.0426(7) Uani d 1 . . H H6 0.049834 -0.073800 0.234413 0.051 Uiso calc 1 . . C C7 0.1544(3) 0.0148(4) 0.18900(17) 0.0487(8) Uani d 1 . . H H7 0.135678 -0.063095 0.152715 0.058 Uiso calc 1 . . C C16 0.2937(3) 0.6726(4) 0.32505(18) 0.0478(8) Uani d 1 . . H H16 0.221626 0.697953 0.305740 0.057 Uiso calc 1 . . C C26 0.6048(3) 0.1311(4) 0.47645(18) 0.0482(8) Uani d 1 . . H H26 0.576252 0.129337 0.513136 0.058 Uiso calc 1 . . C C18 0.4752(3) 0.7621(4) 0.35375(18) 0.0501(8) Uani d 1 . . H H18 0.526590 0.845360 0.353300 0.060 Uiso calc 1 . . C C1 0.0911(3) 0.3530(5) 0.50787(16) 0.0484(8) Uani d 1 . . H H1 0.060381 0.347710 0.543532 0.058 Uiso calc 1 . . C C19 0.5059(3) 0.6027(4) 0.38339(19) 0.0492(8) Uani d 1 . . H H19 0.578117 0.579804 0.403488 0.059 Uiso calc 1 . . C C22 0.6002(3) 0.2280(5) 0.36512(19) 0.0512(8) Uani d 1 . . H H22 0.567577 0.291351 0.325915 0.061 Uiso calc 1 . . C C17 0.3693(3) 0.7984(4) 0.32496(19) 0.0545(9) Uani d 1 . . H H17 0.348321 0.906707 0.305481 0.065 Uiso calc 1 . . C C14 0.1681(3) 0.4789(5) 0.50894(17) 0.0497(8) Uani d 1 . . H H14 0.187045 0.558049 0.544786 0.060 Uiso calc 1 . . C C23 0.6920(3) 0.1364(5) 0.3695(2) 0.0620(10) Uani d 1 . . H H23 0.721646 0.139989 0.333358 0.074 Uiso calc 1 . . C C25 0.6966(3) 0.0379(5) 0.4793(3) 0.0678(12) Uani d 1 . . H H25 0.729331 -0.027472 0.517943 0.081 Uiso calc 1 . . C C24 0.7402(3) 0.0409(5) 0.4254(3) 0.0717(12) Uani d 1 . . H H24 0.801947 -0.021919 0.427468 0.086 Uiso calc 1 . . H H55 0.425(3) 0.265(6) 0.435(2) 0.073(14) 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 Br1 0.0704(3) 0.0804(3) 0.0719(3) -0.0470(2) 0.0336(2) -0.0247(2) N1 0.0311(15) 0.0545(18) 0.092(2) 0.0093(13) 0.0244(16) 0.0365(17) C3 0.0271(14) 0.0351(15) 0.0330(15) 0.0021(11) 0.0057(11) 0.0035(12) C12 0.0279(14) 0.0333(14) 0.0306(15) 0.0019(11) 0.0041(11) 0.0025(11) C11 0.0212(13) 0.0327(14) 0.0357(15) 0.0024(11) 0.0036(11) 0.0057(12) C5 0.0284(14) 0.0309(14) 0.0329(15) 0.0031(11) 0.0024(12) 0.0014(11) C10 0.0255(13) 0.0326(14) 0.0314(14) 0.0047(11) 0.0047(11) 0.0053(11) C4 0.0260(14) 0.0365(15) 0.0378(16) -0.0035(12) 0.0039(12) 0.0021(12) C15 0.0315(15) 0.0330(14) 0.0371(16) -0.0015(12) 0.0103(13) 0.0024(12) C9 0.0374(16) 0.0413(17) 0.0415(17) 0.0049(13) 0.0136(14) 0.0070(13) C20 0.0315(15) 0.0360(15) 0.0465(18) 0.0015(12) 0.0140(13) 0.0089(13) C2 0.0389(17) 0.0494(18) 0.0401(17) -0.0023(14) 0.0133(14) 0.0030(14) C8 0.052(2) 0.054(2) 0.0379(17) 0.0078(16) 0.0188(15) 0.0020(15) C21 0.0286(15) 0.0322(15) 0.059(2) -0.0012(12) 0.0069(14) 0.0050(14) C13 0.0433(18) 0.0419(17) 0.0410(18) -0.0080(14) 0.0098(14) -0.0061(13) C6 0.0469(18) 0.0389(16) 0.0379(17) -0.0039(14) 0.0059(14) -0.0037(13) C7 0.062(2) 0.0439(18) 0.0373(18) 0.0047(16) 0.0093(16) -0.0058(14) C16 0.0389(17) 0.0378(17) 0.061(2) 0.0031(14) 0.0050(15) 0.0133(15) C26 0.0388(17) 0.0457(18) 0.056(2) 0.0000(14) 0.0074(15) 0.0072(16) C18 0.051(2) 0.0384(18) 0.065(2) -0.0136(15) 0.0232(18) 0.0003(15) C1 0.0504(19) 0.060(2) 0.0377(18) 0.0041(16) 0.0181(15) -0.0013(15) C19 0.0313(16) 0.0508(19) 0.066(2) -0.0044(14) 0.0145(16) 0.0070(17) C22 0.049(2) 0.0476(19) 0.056(2) -0.0016(16) 0.0134(17) 0.0038(16) C17 0.060(2) 0.0309(16) 0.070(2) -0.0027(15) 0.0140(19) 0.0133(16) C14 0.057(2) 0.054(2) 0.0386(18) -0.0039(16) 0.0151(16) -0.0098(15) C23 0.065(2) 0.045(2) 0.090(3) -0.0036(18) 0.043(2) -0.009(2) C25 0.045(2) 0.052(2) 0.095(3) 0.0124(17) 0.002(2) 0.024(2) C24 0.048(2) 0.052(2) 0.121(4) 0.0122(18) 0.035(3) 0.006(2) _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 Br1 C4 . 1.896(3) ? N1 C20 . 1.401(4) ? N1 C21 . 1.404(4) ? N1 H55 . 0.78(4) ? C3 C4 . 1.396(4) ? C3 C2 . 1.430(4) ? C3 C12 . 1.432(4) ? C12 C11 . 1.405(4) ? C12 C13 . 1.429(4) ? C11 C10 . 1.405(4) ? C11 C15 . 1.497(4) ? C5 C4 . 1.400(4) ? C5 C6 . 1.428(4) ? C5 C10 . 1.437(4) ? C10 C9 . 1.427(4) ? C15 C20 . 1.386(4) ? C15 C16 . 1.390(4) ? C9 C8 . 1.351(5) ? C9 H9 . 0.9300 ? C20 C19 . 1.395(4) ? C2 C1 . 1.353(4) ? C2 H2 . 0.9300 ? C8 C7 . 1.400(5) ? C8 H8 . 0.9300 ? C21 C26 . 1.376(5) ? C21 C22 . 1.388(5) ? C13 C14 . 1.353(5) ? C13 H13 . 0.9300 ? C6 C7 . 1.352(5) ? C6 H6 . 0.9300 ? C7 H7 . 0.9300 ? C16 C17 . 1.383(5) ? C16 H16 . 0.9300 ? C26 C25 . 1.385(5) ? C26 H26 . 0.9300 ? C18 C17 . 1.366(5) ? C18 C19 . 1.375(5) ? C18 H18 . 0.9300 ? C1 C14 . 1.392(5) ? C1 H1 . 0.9300 ? C19 H19 . 0.9300 ? C22 C23 . 1.371(5) ? C22 H22 . 0.9300 ? C17 H17 . 0.9300 ? C14 H14 . 0.9300 ? C23 C24 . 1.352(6) ? C23 H23 . 0.9300 ? C25 C24 . 1.381(6) ? C25 H25 . 0.9300 ? C24 H24 . 0.9300 ? 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 C20 N1 C21 . . 124.8(3) ? C20 N1 H55 . . 122(3) ? C21 N1 H55 . . 113(3) ? C4 C3 C2 . . 123.6(3) ? C4 C3 C12 . . 118.0(2) ? C2 C3 C12 . . 118.4(3) ? C11 C12 C13 . . 121.2(3) ? C11 C12 C3 . . 120.6(3) ? C13 C12 C3 . . 118.2(3) ? C10 C11 C12 . . 120.1(2) ? C10 C11 C15 . . 120.1(2) ? C12 C11 C15 . . 119.8(2) ? C4 C5 C6 . . 123.7(3) ? C4 C5 C10 . . 118.1(2) ? C6 C5 C10 . . 118.2(3) ? C11 C10 C9 . . 121.9(3) ? C11 C10 C5 . . 120.2(2) ? C9 C10 C5 . . 118.0(3) ? C3 C4 C5 . . 123.0(3) ? C3 C4 Br1 . . 118.7(2) ? C5 C4 Br1 . . 118.3(2) ? C20 C15 C16 . . 118.6(3) ? C20 C15 C11 . . 120.8(3) ? C16 C15 C11 . . 120.6(3) ? C8 C9 C10 . . 121.3(3) ? C8 C9 H9 . . 119.4 ? C10 C9 H9 . . 119.4 ? C15 C20 C19 . . 119.4(3) ? C15 C20 N1 . . 118.9(3) ? C19 C20 N1 . . 121.7(3) ? C1 C2 C3 . . 120.6(3) ? C1 C2 H2 . . 119.7 ? C3 C2 H2 . . 119.7 ? C9 C8 C7 . . 120.7(3) ? C9 C8 H8 . . 119.6 ? C7 C8 H8 . . 119.6 ? C26 C21 C22 . . 119.1(3) ? C26 C21 N1 . . 119.3(3) ? C22 C21 N1 . . 121.5(3) ? C14 C13 C12 . . 120.8(3) ? C14 C13 H13 . . 119.6 ? C12 C13 H13 . . 119.6 ? C7 C6 C5 . . 121.0(3) ? C7 C6 H6 . . 119.5 ? C5 C6 H6 . . 119.5 ? C6 C7 C8 . . 120.8(3) ? C6 C7 H7 . . 119.6 ? C8 C7 H7 . . 119.6 ? C17 C16 C15 . . 121.5(3) ? C17 C16 H16 . . 119.2 ? C15 C16 H16 . . 119.2 ? C21 C26 C25 . . 119.7(4) ? C21 C26 H26 . . 120.2 ? C25 C26 H26 . . 120.2 ? C17 C18 C19 . . 120.2(3) ? C17 C18 H18 . . 119.9 ? C19 C18 H18 . . 119.9 ? C2 C1 C14 . . 121.1(3) ? C2 C1 H1 . . 119.5 ? C14 C1 H1 . . 119.5 ? C18 C19 C20 . . 120.8(3) ? C18 C19 H19 . . 119.6 ? C20 C19 H19 . . 119.6 ? C23 C22 C21 . . 120.1(3) ? C23 C22 H22 . . 119.9 ? C21 C22 H22 . . 119.9 ? C18 C17 C16 . . 119.4(3) ? C18 C17 H17 . . 120.3 ? C16 C17 H17 . . 120.3 ? C13 C14 C1 . . 120.9(3) ? C13 C14 H14 . . 119.5 ? C1 C14 H14 . . 119.5 ? C24 C23 C22 . . 121.3(4) ? C24 C23 H23 . . 119.3 ? C22 C23 H23 . . 119.3 ? C24 C25 C26 . . 120.7(4) ? C24 C25 H25 . . 119.7 ? C26 C25 H25 . . 119.7 ? C23 C24 C25 . . 119.1(4) ? C23 C24 H24 . . 120.4 ? C25 C24 H24 . . 120.4 ? 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 C4 C3 C12 C11 . . . . -0.2(4) ? C2 C3 C12 C11 . . . . 178.7(3) ? C4 C3 C12 C13 . . . . -179.9(3) ? C2 C3 C12 C13 . . . . -1.0(4) ? C13 C12 C11 C10 . . . . 178.9(3) ? C3 C12 C11 C10 . . . . -0.8(4) ? C13 C12 C11 C15 . . . . -1.1(4) ? C3 C12 C11 C15 . . . . 179.2(2) ? C12 C11 C10 C9 . . . . -179.0(3) ? C15 C11 C10 C9 . . . . 1.0(4) ? C12 C11 C10 C5 . . . . 1.9(4) ? C15 C11 C10 C5 . . . . -178.1(2) ? C4 C5 C10 C11 . . . . -2.0(4) ? C6 C5 C10 C11 . . . . 178.1(3) ? C4 C5 C10 C9 . . . . 178.8(2) ? C6 C5 C10 C9 . . . . -1.0(4) ? C2 C3 C4 C5 . . . . -178.8(3) ? C12 C3 C4 C5 . . . . 0.0(4) ? C2 C3 C4 Br1 . . . . 1.3(4) ? C12 C3 C4 Br1 . . . . -179.9(2) ? C6 C5 C4 C3 . . . . -179.1(3) ? C10 C5 C4 C3 . . . . 1.1(4) ? C6 C5 C4 Br1 . . . . 0.8(4) ? C10 C5 C4 Br1 . . . . -179.03(19) ? C10 C11 C15 C20 . . . . -86.9(3) ? C12 C11 C15 C20 . . . . 93.1(3) ? C10 C11 C15 C16 . . . . 93.3(4) ? C12 C11 C15 C16 . . . . -86.7(4) ? C11 C10 C9 C8 . . . . -178.3(3) ? C5 C10 C9 C8 . . . . 0.8(4) ? C16 C15 C20 C19 . . . . -1.8(5) ? C11 C15 C20 C19 . . . . 178.5(3) ? C16 C15 C20 N1 . . . . 176.9(3) ? C11 C15 C20 N1 . . . . -2.8(5) ? C21 N1 C20 C15 . . . . 148.5(3) ? C21 N1 C20 C19 . . . . -32.9(5) ? C4 C3 C2 C1 . . . . 178.5(3) ? C12 C3 C2 C1 . . . . -0.3(4) ? C10 C9 C8 C7 . . . . -0.3(5) ? C20 N1 C21 C26 . . . . 144.7(4) ? C20 N1 C21 C22 . . . . -38.2(5) ? C11 C12 C13 C14 . . . . -178.4(3) ? C3 C12 C13 C14 . . . . 1.3(5) ? C4 C5 C6 C7 . . . . -179.1(3) ? C10 C5 C6 C7 . . . . 0.8(4) ? C5 C6 C7 C8 . . . . -0.2(5) ? C9 C8 C7 C6 . . . . 0.0(5) ? C20 C15 C16 C17 . . . . 1.9(5) ? C11 C15 C16 C17 . . . . -178.4(3) ? C22 C21 C26 C25 . . . . -0.4(5) ? N1 C21 C26 C25 . . . . 176.8(3) ? C3 C2 C1 C14 . . . . 1.6(5) ? C17 C18 C19 C20 . . . . 1.0(5) ? C15 C20 C19 C18 . . . . 0.4(5) ? N1 C20 C19 C18 . . . . -178.3(3) ? C26 C21 C22 C23 . . . . -0.5(5) ? N1 C21 C22 C23 . . . . -177.5(3) ? C19 C18 C17 C16 . . . . -0.9(6) ? C15 C16 C17 C18 . . . . -0.5(6) ? C12 C13 C14 C1 . . . . -0.1(5) ? C2 C1 C14 C13 . . . . -1.3(5) ? C21 C22 C23 C24 . . . . 1.1(6) ? C21 C26 C25 C24 . . . . 0.6(6) ? C22 C23 C24 C25 . . . . -0.9(6) ? C26 C25 C24 C23 . . . . 0.0(6) ? 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 C17 H17 Cg3 1_565 0.93 2.77 3.598(4) 148 C18 H18 Cg5 1_565 0.93 2.85 3.661(4) 146 _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 0.432 _shelx_estimated_absorpt_T_max 0.572 _shelx_hkl_file ; 0 0 -4 871430. 11705.5 4 0 0 -5 985.440 702.707 4 0 0 -5 924.936 214.472 2 0 0 5 1366.74 556.159 3 0 0 -6 999999. 15239.7 4 0 0 -7 1501.42 301.688 2 0 0 7 571.631 600.787 3 0 0 -8 23745.4 2536.40 4 0 0 -8 21952.8 746.186 2 0 0 8 20106.0 1164.82 3 0 0 -9 1175.04 229.781 2 0 0 -9 1605.38 1339.78 4 0 0 9 56.1455 264.286 3 0 0 -10 170375. 6831.51 4 0 0 -10 173811. 2299.23 2 0 0 10 164348. 3666.86 3 0 0 11 1736.22 771.217 3 0 0 -11 1310.99 1376.11 4 0 0 -11 713.955 274.321 2 0 0 -12 119032. 5983.85 4 0 0 -12 119779. 2082.56 2 0 0 12 119523. 3463.26 3 0 0 -13 321.168 654.272 4 0 0 -13 1102.62 285.083 2 0 0 13 601.715 643.187 3 0 0 -14 8139.09 1629.38 4 0 0 -14 8820.67 613.855 2 0 0 14 7699.02 1064.51 3 0 0 -15-39.5743 220.715 2 0 0 15 301.742 493.377 3 0 0 -16 62668.7 1971.87 2 0 0 -16 64790.4 4762.57 4 0 0 -17 387.601 884.942 4 0 0 -18 4973.77 1512.87 4 0 0 -19 179.615 974.391 4 0 0 -20 59182.7 4667.90 4 0 0 -21 769.389 992.424 4 0 0 -22 2590.53 959.165 4 0 0 -23 713.874 937.167 4 0 0 -24-682.429 1180.16 4 0 0 -25 1476.55 1162.76 4 0 -1 2 222264. 1606.22 3 0 -1 3 226576. 2060.02 3 0 -1 -3 227980. 2650.35 1 0 1 -4 635324. 5434.26 4 0 -1 -4 631050. 4937.63 1 0 1 4 642346. 4954.47 3 0 -1 5 16283.1 746.138 3 0 1 -5 18845.7 1081.86 4 0 -1 -5 17519.7 910.120 1 0 1 5 17295.0 961.064 3 0 1 6 3807.87 652.985 3 0 -1 6 2546.62 340.682 3 0 -1 -6 3410.21 470.578 1 0 1 -6 3918.71 578.720 4 0 1 -6 3990.74 425.747 3 0 1 7 184144. 3376.13 3 0 1 -7 191111. 4415.79 4 0 -1 -7 182584. 3384.23 1 0 1 -7 183816. 3048.36 3 0 -1 7 185021. 3022.12 3 0 -1 8 162603. 3120.75 3 0 1 -8 165332. 4529.25 4 0 1 -8 164036. 3164.12 3 0 -1 -8 170307. 3460.24 1 0 1 8 165921. 3510.66 3 0 -1 -9 314819. 5104.39 1 0 1 9 296116. 4871.50 3 0 -1 9 306343. 4513.85 3 0 1 -9 312536. 6785.83 4 0 1 10 15296.8 1367.84 3 0 -1 10 14706.6 1039.62 3 0 1 -10 15255.0 1924.36 4 0 -1 -10 14834.4 1209.92 1 0 1 -11 13833.9 1623.85 4 0 1 11 10944.8 1050.71 3 0 -1 11 11860.3 1044.09 3 0 -1 -12 5610.57 1481.32 4 0 1 -12 5749.23 1490.83 4 0 -1 -12 2835.07 439.243 2 0 1 12 4062.84 959.515 3 0 -1 12 3784.80 647.108 3 0 1 -13 139932. 5671.96 4 0 -1 -13 125319. 2734.13 2 0 -1 -13 147008. 7829.15 4 0 -1 13 131879. 3744.23 3 0 -1 -14 3615.97 534.609 2 0 -1 14 3269.82 758.149 3 0 -1 -14 2295.21 1000.92 4 0 1 -14 5455.38 1606.17 4 0 -1 -15 14139.6 991.199 2 0 1 -15 17080.2 2261.03 4 0 -1 15 14793.4 1488.57 3 0 -1 -16 8504.59 807.099 2 0 -1 16 9942.01 1311.18 3 0 1 -16 11446.3 2141.41 4 0 -1 -16 11368.4 2407.05 4 0 -1 -17 39485.8 4194.68 4 0 -1 17 36214.9 2450.56 3 0 -1 -17 39857.4 1653.23 2 0 1 -17 42375.9 3562.88 4 0 1 -18 19250.5 2592.46 4 0 -1 -18 17263.5 2842.06 4 0 -1 -19 23179.1 2929.33 4 0 1 -19 22950.1 2845.68 4 0 1 -20 2216.92 1300.23 4 0 -1 -20 1156.54 1170.34 4 0 -1 -21 25220.1 3279.81 4 0 1 -21 19649.1 2798.38 4 0 1 -22 457.398 878.892 4 0 -1 -22 1331.00 1582.64 4 0 -1 -23 239.127 1199.37 4 0 1 -23 218.605 998.760 4 0 1 -24-249.366 1016.36 4 0 -1 -24-1236.88 1484.85 4 0 1 -25-797.024 987.800 4 0 -1 -25 2021.54 1325.29 4 0 -2 0 196854. 2830.02 1 0 2 -1 3205.57 410.723 4 0 -2 1 2490.22 336.354 1 0 -2 -1 2544.97 318.813 1 0 2 -2 2723.01 385.442 4 0 -2 -2 1736.45 267.976 1 0 -2 3 8799.72 388.366 3 0 2 -3 8755.73 656.935 4 0 -2 -3 6930.47 519.645 3 0 -2 -3 8197.98 589.603 1 0 2 -4 7811.20 659.757 4 0 -2 4 8544.03 450.216 3 0 -2 -4 8149.02 648.730 1 0 2 -5 116612. 2669.99 4 0 2 -5 118974. 1863.07 3 0 -2 -5 113736. 2524.19 1 0 -2 5 117806. 1897.60 3 0 2 -6 409385. 5315.60 4 0 -2 6 403881. 4003.57 3 0 -2 -6 405349. 5023.68 1 0 2 -6 410563. 3942.81 3 0 -2 7 25868.6 1073.91 3 0 -2 -7 24598.3 1333.96 1 0 2 -7 26172.0 1455.55 4 0 -2 7 22733.9 710.020 2 0 2 -7 25968.2 1080.49 3 0 -2 8 18450.8 663.387 2 0 -2 -8 19713.4 1253.33 1 0 2 -8 18654.4 1393.35 4 0 -2 8 19271.7 1037.97 3 0 2 -8 19198.1 1027.94 3 0 -2 9 10885.0 785.679 2 0 -2 9 13498.9 930.529 3 0 2 -9 13542.5 894.496 3 0 -2 -9 12776.9 1075.12 1 0 2 -10 126607. 3922.90 4 0 -2 -10 124131. 3506.03 1 0 -2 10 135024. 3168.00 3 0 -2 11 174787. 3772.69 3 0 -2 -11 168210. 4245.52 1 0 2 -11 180380. 4917.49 4 0 -2 -12 22185.5 1593.75 1 0 -2 12 23697.6 1494.46 3 0 2 -12 22036.4 1879.00 4 0 -2 13 588.908 369.660 3 0 -2 -13 388.944 429.705 1 0 2 -13 1585.29 812.517 4 0 -2 14 4414.47 762.283 3 0 -2 -14 4705.84 938.694 1 0 2 -14 4100.62 1000.49 4 0 -2 15 18203.4 1522.73 3 0 -2 -15 21786.9 2877.10 4 0 2 -15 17728.6 1848.30 4 0 2 -16 19796.0 2045.25 4 0 -2 -16 15246.7 1270.65 2 0 -2 16 16758.1 1564.82 3 0 -2 -16 13998.4 2876.04 4 0 -2 -17 23402.2 1541.45 2 0 -2 -17 24000.7 3466.17 4 0 -2 17 24675.4 1903.55 3 0 2 -17 27233.7 2660.16 4 0 2 -18 15469.7 2232.85 4 0 -2 -18 14002.0 2756.77 4 0 -2 18 11690.5 1445.91 3 0 -2 -18 11566.2 1082.99 2 0 2 -19 7927.71 1618.64 4 0 -2 -19 6608.15 2249.53 4 0 2 -20 1419.39 1208.52 4 0 -2 -20 924.403 1190.21 4 0 2 -21-154.478 963.470 4 0 -2 -21 1655.85 1284.88 4 0 2 -22 4673.50 1627.92 4 0 -2 -22 6372.52 1968.94 4 0 -2 -23 194.953 1057.74 4 0 2 -23 15.0209 923.823 4 0 2 -24 1062.49 925.522 4 0 -2 -24 613.841 1362.61 4 0 2 -25 1445.64 1071.22 4 0 -2 -25 332.201 1430.20 4 0 -3 0 394.690 247.894 1 0 -3 -1 4221.70 506.401 1 0 -3 1 4604.54 571.511 1 0 3 -1 4567.20 536.155 4 0 -3 -2 216418. 3703.89 1 0 3 -2 219418. 3973.46 4 0 -3 2 220246. 3685.95 1 0 -3 -3 33777.1 1507.14 1 0 3 -3 31510.4 1611.61 4 0 -3 -3 32640.5 1208.54 3 0 -3 4 12775.1 550.659 3 0 -3 -4 11566.5 756.778 3 0 3 -4 12363.2 980.705 4 0 -3 -4 12280.2 915.056 1 0 -3 -5 1239.22 276.513 1 0 -3 5 1646.22 241.317 3 0 3 -5 1069.89 345.220 4 0 -3 -6 14154.8 1017.40 1 0 -3 6 15002.1 758.412 3 0 3 -6 13322.5 1118.44 4 0 -3 -7 2163.37 477.940 1 0 -3 7 2988.95 389.266 3 0 3 -7 2842.45 514.196 4 0 3 -8 10625.3 1041.51 4 0 3 -8 10382.3 682.989 3 0 -3 8 10599.6 728.492 3 0 -3 -8 9664.87 969.544 1 0 -3 9 73659.6 2070.47 3 0 -3 -9 71207.3 2676.37 1 0 3 -9 73223.1 2780.75 4 0 -3 9 67738.0 1478.65 2 0 3 -9 68567.5 1966.13 3 0 3 -10 9731.79 1123.12 4 0 -3 10 11171.7 633.792 2 0 -3 -10 10179.8 1182.63 1 0 -3 10 10678.1 866.474 3 0 -3 -11 63311.6 2709.38 1 0 -3 11 64193.5 2217.62 3 0 3 -11 62523.1 2809.25 4 0 -3 -12 4627.32 841.786 1 0 3 -12 4749.34 990.818 4 0 -3 12 3466.75 425.185 2 0 -3 12 4208.40 645.997 3 0 -3 13 35428.1 1830.40 3 0 -3 -13 33706.1 2227.35 1 0 3 -13 36193.8 2455.42 4 0 3 -14 3798.19 1028.92 4 0 -3 -14 2548.56 727.257 1 0 -3 14 3266.25 648.877 3 0 3 -15 17079.3 1767.59 4 0 -3 -15 12930.7 1433.09 1 0 -3 15 14143.3 1300.02 3 0 -3 16 644.394 480.258 3 0 3 -16 924.069 796.119 4 0 -3 -16 379.231 635.805 1 0 -3 17 755.281 475.806 3 0 3 -17 506.973 731.934 4 0 -3 -17 390.265 676.801 1 0 3 -18 10662.9 1603.01 4 0 -3 18 7373.39 1071.10 3 0 -3 -18 10013.8 2193.51 4 0 -3 -18 11469.6 1236.42 2 0 -3 -19 6746.40 974.842 2 0 3 -19 7270.82 1447.37 4 0 -3 -19 7217.39 2079.72 4 0 -3 -20 2553.59 1772.09 4 0 3 -20 961.067 970.143 4 0 3 -21 2611.11 1153.81 4 0 -3 -21 5179.91 2431.51 4 0 3 -22 1688.12 1110.18 4 0 -3 -22 1030.59 1416.26 4 0 -3 -23 745.223 1167.27 4 0 3 -23 400.169 1027.41 4 0 3 -24 723.534 1118.40 4 0 -3 -24-904.094 1661.90 4 0 -4 0 208482. 4161.61 1 0 -4 1 108741. 3020.58 1 0 -4 -1 106804. 2943.41 1 0 4 -2 5425.59 796.344 4 0 -4 -2 6213.17 734.107 1 0 -4 2 7054.85 805.350 1 0 4 -3 2420.24 588.743 4 0 -4 -3 2634.23 610.206 1 0 -4 3 2735.82 521.575 1 0 4 -4 760.829 436.507 4 0 -4 4 430.033 124.055 3 0 -4 -4 232.868 384.480 1 0 -4 -5 179671. 4039.43 1 0 4 -5 181620. 4344.77 4 0 -4 5 180615. 2321.97 3 0 -4 -6 1219.39 435.489 1 0 4 -6 2113.42 584.578 4 0 -4 6 1745.40 250.914 3 0 -4 7 33956.2 1177.76 3 0 -4 -7 30450.1 1819.90 1 0 4 -7 31130.9 1964.42 4 0 4 -8 4217.77 816.804 4 0 -4 8 3305.29 388.022 3 0 -4 -8 3618.87 679.589 1 0 -4 -9 48435.5 2275.01 1 0 -4 9 48640.2 1595.81 3 0 4 -9 47259.0 2515.52 4 0 -4 10 30516.6 1357.08 3 0 4 -10 31654.5 2097.64 4 0 -4 -10 28744.1 1881.26 1 0 -4 10 29167.8 1188.90 2 0 -4 11 37794.6 1585.10 3 0 -4 11 34968.1 1269.84 2 0 -4 -11 37101.7 2260.88 1 0 4 -11 38727.0 2415.22 4 0 -4 12 12283.6 944.554 3 0 -4 -12 12663.4 1383.24 1 0 4 -12 12473.0 1431.75 4 0 4 -13 2372.29 781.658 4 0 -4 13 1353.36 390.834 3 0 4 -14 9567.98 1347.96 4 0 -4 -14 9886.17 1344.63 1 0 -4 14 7926.80 853.447 3 0 4 -15 11361.1 1492.54 4 0 -4 -15 10098.8 1385.56 1 0 -4 15 10125.8 1006.24 3 0 4 -16 186.868 586.520 4 0 -4 -16 496.793 704.312 1 0 -4 16 82.6186 332.285 3 0 -4 17 9151.70 1037.61 3 0 4 -17 11509.3 1573.68 4 0 -4 -17 10243.7 1476.43 1 0 -4 18 10.0730 389.327 3 0 -4 -18 660.819 831.395 1 0 4 -18 736.424 875.096 4 0 -4 -19 1293.06 614.769 2 0 -4 -19-481.764 720.713 1 0 4 -19 2775.89 1177.34 4 0 4 -20 1331.30 1015.74 4 0 -4 -21 1572.49 1734.19 4 0 4 -21 3920.50 1468.58 4 0 4 -22-341.855 861.865 4 0 -4 -22 175.272 1054.43 4 0 -4 -23-2049.70 1893.80 4 0 4 -23 190.103 1022.08 4 0 -5 0 302.026 343.901 1 0 -5 1 1922.47 576.127 1 0 -5 -1 1656.74 445.973 1 0 -5 2 73587.4 2806.52 1 0 -5 -2 70879.1 2756.04 1 0 5 -3 221.373 402.220 4 0 -5 3 740.661 313.743 1 0 -5 -3 1122.30 426.887 1 0 -5 4 113345. 3526.29 1 0 -5 -4 117719. 3614.12 1 0 -5 4 106162. 1786.35 3 0 5 -4 116160. 4018.62 4 0 -5 5 10644.7 575.980 3 0 5 -5 9055.21 1221.51 4 0 -5 6 52243.6 1345.95 3 0 5 -6 57295.4 2725.61 4 0 -5 -6 56415.3 2576.17 1 0 -5 -7-155.365 463.779 1 0 -5 7-206.653 199.833 3 0 5 -7-105.090 450.113 4 0 -5 8 99010.8 2035.76 3 0 -5 -8 104359. 3630.38 1 0 5 -8 102203. 3883.52 4 0 -5 9 5764.39 490.671 3 0 -5 -9 7809.75 1068.19 1 0 5 -9 7380.08 1119.89 4 0 5 -10 2753.19 830.806 4 0 -5 10 1924.66 334.348 3 0 -5 -10 1442.13 676.136 1 0 -5 -11 7646.44 1177.89 1 0 5 -11 8584.82 1222.05 4 0 -5 11 6742.51 603.207 3 0 -5 -12 56150.0 2994.42 1 0 5 -12 60860.9 3319.08 4 0 -5 13-387.597 350.341 3 0 5 -13-452.836 526.597 4 0 -5 -13-740.886 824.716 1 0 5 -14 39504.6 2792.32 4 0 -5 -14 44337.7 2839.49 1 0 5 -15 3380.31 1068.74 4 0 -5 -15 2906.25 960.551 1 0 -5 -16 3362.91 1107.69 1 0 5 -16 2348.01 936.395 4 0 -5 -17 1196.42 883.149 1 0 5 -17 1264.08 918.153 4 0 5 -18 11282.6 1839.81 4 0 -5 -18 8758.14 1488.42 1 0 5 -19-34.8828 855.174 4 0 -5 -19 329.177 950.617 1 0 5 -20 3169.49 1232.36 4 0 -5 -20 1314.39 826.953 1 0 -5 -20 3229.07 979.385 2 0 5 -21 3843.80 1340.16 4 0 5 -22 2790.99 1236.54 4 0 -6 0 1042.45 505.638 1 0 -6 1 73540.2 3085.89 1 0 -6 -1 70089.7 2951.55 1 0 -6 -2 242.422 446.061 1 0 -6 2 534.964 398.899 1 0 -6 -3 1238.83 627.794 1 0 -6 3 1464.03 501.413 1 0 6 -4 10842.3 1385.46 4 0 -6 4 10704.4 1144.12 1 0 -6 4 9495.44 565.567 3 0 -6 -4 11185.1 1311.19 1 0 6 -5 79614.3 3508.11 4 0 -6 5 67003.0 1469.34 3 0 -6 -5 73219.2 3273.55 1 0 -6 5 76885.4 3206.28 1 0 -6 -6 11963.4 1356.41 1 0 6 -6 9850.22 1500.24 4 0 -6 6 12197.8 1378.70 1 0 -6 6 10227.2 555.954 3 0 -6 7 28442.6 2018.06 1 0 6 -7 25853.1 2119.03 4 0 -6 -7 27079.7 2047.95 1 0 -6 -8 6168.32 1014.84 1 0 6 -8 5571.07 1188.89 4 0 -6 -9 6961.89 1193.67 1 0 6 -9 8810.14 1334.37 4 0 6 -10 2940.92 822.798 4 0 -6 -10 1961.01 837.085 1 0 6 -11 4646.33 1085.50 4 0 -6 -11 3532.79 860.326 1 0 -6 -12 5874.69 1192.82 1 0 6 -12 4670.59 1008.75 4 0 6 -13-525.760 761.603 4 0 -6 -13 600.139 796.999 1 0 6 -14 5307.87 1241.77 4 0 -6 -14 4782.07 1171.54 1 0 6 -15 15.5280 675.863 4 0 -6 -15 686.965 812.052 1 0 6 -16 1179.36 755.322 4 0 -6 -16-149.623 627.755 1 0 6 -17 3320.93 1171.21 4 0 -6 -17 911.848 790.672 1 0 -6 -18 2094.51 889.838 1 0 6 -18 4394.09 1378.45 4 0 6 -19-145.991 828.553 4 0 -6 -19 287.638 945.371 1 0 6 -20 2402.16 1155.67 4 0 -7 0-615.306 541.333 1 0 -7 -1 33772.9 2312.36 1 0 -7 1 33281.5 2300.81 1 0 -7 2 49533.9 2760.03 1 0 -7 -2 48774.1 2790.64 1 0 -7 3 14932.8 1535.50 1 0 -7 -3 16566.4 1745.42 1 0 -7 -4 47632.7 2799.23 1 0 -7 4 44653.8 2627.09 1 0 -7 -5 86.3118 551.477 1 0 -7 5 1212.75 723.452 1 0 7 -6-17.5166 599.094 4 0 -7 6 111.215 512.233 1 0 -7 -6 890.309 767.253 1 0 -7 -7 7051.45 1254.12 1 0 7 -7 6480.39 1387.04 4 0 -7 7 5560.42 987.434 1 0 -7 -8 18286.9 1889.90 1 0 -7 8 18038.2 1791.76 1 0 7 -8 18401.8 2174.17 4 0 7 -9 1827.18 950.680 4 0 -7 -9 1507.51 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4916.65 1620.29 4 -1 -3 19 3470.91 890.095 3 1 3 -19 4235.57 1177.59 4 -1 -3 18 16907.7 1604.11 3 1 -3 -18 15295.4 1829.77 1 1 3 -18 17531.9 1936.44 4 -1 -3 17 6708.90 1017.76 3 1 3 -17 6905.82 1275.58 4 1 -3 -17 6794.27 1239.60 1 -1 -3 16 258.336 362.778 3 1 -3 -16 278.569 599.241 1 1 3 -16 26.4066 480.142 4 1 -3 -15 4201.10 943.630 1 -1 -3 15 4732.07 870.010 3 1 3 -15 3158.63 754.963 4 1 3 -14 10541.5 1253.70 4 1 -3 -14 7584.42 1081.17 1 -1 -3 14 8722.37 1001.41 3 1 3 -13 4597.80 811.851 4 -1 -3 13 5155.10 777.664 3 1 -3 -13 5354.56 964.768 1 1 3 -12 33005.3 2018.20 4 1 -3 -12 34484.2 2049.47 1 -1 -3 12 33070.0 1719.27 3 1 -3 -11 483.909 461.800 1 1 3 -11-349.272 352.124 4 -1 -3 11 46.2386 263.538 3 -1 -3 11-214.555 141.271 2 -1 -3 10-500.387 151.334 2 1 3 -10 112.296 370.515 4 1 -3 -10-85.8155 393.443 1 -1 -3 10-45.1500 238.233 3 1 3 -9 30672.1 1665.53 4 -1 -3 9 29641.1 1398.38 3 1 -3 -9 27968.4 1681.85 1 -1 -3 8 271304. 3940.68 3 1 -3 -8 272768. 4890.72 1 1 3 -8 275287. 4857.28 4 1 3 -7 415050. 5823.31 4 -1 -3 7 427658. 4565.86 3 1 -3 -7 421312. 5923.28 1 1 -3 -6 87657.8 2647.04 1 1 3 -6 87099.4 2573.00 4 -1 -3 6 88141.0 1925.40 3 -1 -3 5 1246.57 236.881 3 1 -3 -5 1585.44 511.169 1 1 3 -5 1488.52 417.538 4 1 -3 -4 1801.26 485.959 1 1 -3 -4 1382.60 271.146 3 1 3 -4 823.123 328.547 4 1 -3 -3 74824.0 1828.86 3 1 -3 -3 78686.6 2309.38 1 1 3 -2 218334. 3801.74 4 -1 -3 2 210012. 3411.66 1 1 -3 -2 213492. 3798.87 1 1 -3 -2 215259. 2807.98 3 -1 -3 1 71004.7 1966.16 1 1 -3 -1 68922.4 2113.27 1 1 -3 -1 70529.2 1428.57 3 1 -3 0 878.033 139.844 3 -1 -3 0 987.990 296.315 1 -1 3 0 1180.77 367.829 4 1 -3 0 631.102 276.083 1 1 -3 1 59917.1 2024.82 1 1 -3 1 57003.4 931.731 3 -1 -3 -1 59030.6 1828.36 1 -1 3 -2 70476.1 2263.37 4 -1 -3 -2 65350.8 1978.93 1 -1 -3 -3 178350. 3265.26 1 -1 3 -3 177933. 3789.42 4 1 -3 4 263307. 2006.90 3 -1 3 -4 260990. 4756.44 4 -1 -3 -4 253467. 4154.80 1 -1 -3 -5 792.152 322.344 1 1 -3 5 553.796 96.6213 3 -1 3 -6 35435.2 1911.30 4 -1 -3 -6 35764.5 1646.51 1 1 -3 6 39272.1 1073.72 3 -1 3 -7 54642.5 2460.04 4 1 -3 7 55799.4 1447.26 3 -1 3 -7 51290.1 1393.17 3 1 -3 7 52069.1 1531.85 2 -1 -3 -7 54773.3 2161.94 1 1 -3 8 165698. 2622.46 2 1 -3 8 175691. 2867.48 3 -1 3 -8 173802. 4603.03 4 -1 -3 -8 172309. 3990.62 1 -1 3 -8 171289. 2809.94 3 1 -3 9 43373.2 1565.22 3 -1 3 -9 45095.4 2507.71 4 -1 3 -9 44381.0 1571.83 3 1 -3 9 42588.8 1322.64 2 -1 -3 -9 49310.0 2225.07 1 1 -3 10 1037.06 292.370 2 -1 -3 -10-178.797 536.112 1 -1 3 -10 943.805 281.813 3 -1 3 -10 996.674 652.644 4 1 -3 10 470.219 279.053 3 1 -3 11 462.010 280.795 2 -1 3 -11 584.789 610.538 4 1 -3 11 898.656 341.552 3 -1 -3 -11 90.8505 505.860 1 1 -3 12 7196.58 724.106 2 -1 3 -12 7817.99 1340.96 4 1 -3 12 6765.07 767.922 3 -1 -3 -12 6965.72 1014.90 1 -1 3 -13 43140.2 2971.26 4 -1 -3 -13 41211.9 2490.86 1 1 -3 13 38736.8 1894.15 3 -1 3 -14 41128.1 2959.44 4 -1 -3 -14 40724.4 2557.32 1 -1 3 -15 10839.1 1769.69 4 -1 -3 -15 8393.38 1147.14 2 -1 -3 -15 10744.3 1417.97 1 -1 3 -16 2036.49 997.834 4 -1 -3 -16-2.19625 594.065 1 -1 -3 -16 1302.91 571.391 2 -1 3 -17 2125.70 988.263 4 -1 -3 -17 2031.66 627.232 2 -1 3 -18 6347.58 1466.88 4 -1 -3 -18 4448.65 849.499 2 -1 -3 -18 3622.67 1515.58 4 -1 3 -19 9039.90 1834.71 4 -1 -3 -19 8522.96 2179.35 4 -1 3 -20 1904.60 1078.25 4 -1 -3 -20 653.435 1356.70 4 -1 -3 -21 4243.31 1692.98 4 -1 3 -21 5342.25 1743.84 4 -1 3 -22 5317.99 1643.49 4 -1 -3 -22 6500.17 2349.26 4 -1 -3 -23 3120.94 1654.07 4 -1 3 -23 2367.03 1537.20 4 1 4 -24 1375.21 943.374 4 1 4 -23 973.224 1035.42 4 1 -4 -23-2016.29 1939.64 4 1 4 -22 343.458 745.200 4 1 -4 -22-1025.11 1628.28 4 1 4 -21 4840.15 1408.71 4 1 -4 -21 4089.33 1961.34 4 1 4 -20 99.9636 709.309 4 1 -4 -20 486.971 690.493 1 -1 -4 20 245.642 496.397 3 1 4 -19 4066.27 1096.85 4 1 -4 -19 3131.26 1105.76 1 -1 -4 19 4030.02 832.231 3 -1 -4 18 10031.0 1246.91 3 1 -4 -18 11718.6 1634.33 1 1 4 -18 11195.3 1569.75 4 -1 -4 17 5449.02 894.719 3 1 4 -17 4584.05 1089.22 4 1 -4 -17 4465.32 1042.96 1 1 4 -16 1098.03 627.166 4 1 -4 -16 99.6858 621.393 1 -1 -4 16 704.082 388.754 3 -1 -4 15 21520.7 1542.19 3 1 -4 -15 21216.2 1932.24 1 1 4 -15 21484.0 1882.73 4 1 -4 -14 778.621 592.701 1 -1 -4 14 468.967 320.717 3 1 4 -14 248.296 549.123 4 -1 -4 13 912.565 445.927 3 1 -4 -13 578.029 549.853 1 1 4 -13 1169.08 567.664 4 1 -4 -12-20.7244 618.300 1 -1 -4 12-313.679 326.579 3 1 4 -12 396.512 422.662 4 1 -4 -11 47160.1 2484.99 1 1 4 -11 51708.2 2544.93 4 -1 -4 11 49832.2 1973.70 3 1 -4 -10 16961.1 1441.15 1 -1 -4 10 16284.4 1074.89 3 1 4 -10 15048.2 1375.00 4 1 -4 -9 43533.5 2261.02 1 -1 -4 9 45145.4 1700.08 3 1 4 -9 43883.9 2336.78 4 1 -4 -8 16424.6 1421.30 1 1 4 -8 15386.9 1315.62 4 -1 -4 8 15489.3 928.160 3 1 4 -7 16456.4 1305.34 4 1 -4 -7 16458.4 1362.95 1 -1 -4 7 15966.3 897.443 3 1 4 -6 1214.85 421.638 4 -1 -4 6 384.090 202.294 3 1 -4 -6 612.068 454.810 1 -1 -4 5 83212.0 1827.33 3 1 -4 -5 84630.6 2858.54 1 1 4 -4 3906.91 657.015 4 1 -4 -4 2832.67 526.551 1 -1 -4 4 3699.13 584.427 1 1 4 -3 101446. 2993.45 4 1 -4 -3 93990.1 2949.50 1 1 -4 -3 98859.2 2342.58 3 -1 -4 3 94824.4 2724.37 1 -1 -4 2 1066.42 394.868 1 1 -4 -2 1051.24 248.586 3 1 -4 -2 1263.71 468.954 1 -1 -4 1 203069. 3941.18 1 1 -4 -1 200276. 2825.48 3 1 -4 -1 196460. 4148.98 1 -1 -4 0 9674.58 852.051 1 1 -4 0 8928.75 923.774 1 1 -4 0 9623.08 531.073 3 1 -4 1 150873. 1894.12 3 -1 -4 -1 146820. 3401.75 1 1 -4 1 147155. 3629.42 1 -1 4 -1 139970. 3887.20 4 -1 -4 -2 2779.88 503.665 1 -1 4 -2 3234.64 706.829 4 1 -4 2 3575.55 673.635 1 -1 4 -3 2499.77 655.534 4 -1 -4 -3 1972.79 460.841 1 -1 -4 -4 38920.2 1850.61 1 -1 4 -4 37584.3 2016.95 4 1 -4 5 126582. 1468.75 3 -1 -4 -5 132682. 3511.46 1 1 -4 6 8005.72 421.475 3 -1 -4 -6 7748.71 912.168 1 -1 4 -6 8984.93 1083.63 4 1 -4 7 54753.9 1240.97 3 -1 -4 -7 57091.0 2441.37 1 -1 4 -7 57765.0 2759.57 4 -1 4 -8 4297.18 815.994 4 -1 -4 -8 4700.16 749.587 1 1 -4 8 3021.59 326.537 3 -1 -4 -9 17234.6 1458.27 1 -1 4 -9 17682.2 1619.56 4 1 -4 9 16302.4 829.693 3 1 -4 10 491.171 236.348 3 1 -4 10 591.998 200.714 2 -1 -4 -10 670.061 511.402 1 -1 4 -10 1400.07 568.097 4 -1 -4 -11 66524.8 3028.92 1 -1 4 -11 70863.3 3460.09 4 -1 -4 -12 15674.5 1583.06 1 1 -4 12 15396.7 1000.39 3 -1 4 -12 17326.8 1816.31 4 -1 -4 -13 5093.44 936.710 1 -1 4 -13 5795.78 1214.52 4 -1 -4 -14 65167.7 3269.51 1 -1 4 -14 71020.9 3875.46 4 -1 4 -15 21589.3 2363.18 4 -1 -4 -15 20311.5 1921.98 1 -1 4 -16 1652.37 1176.99 4 -1 -4 -16 877.615 611.245 1 -1 -4 -17 17231.3 2060.95 1 -1 -4 -17 18244.4 1745.17 2 -1 4 -17 17419.4 2262.44 4 -1 -4 -18 2835.83 802.226 2 -1 -4 -18 2245.87 1169.89 1 -1 4 -18 3835.53 1318.01 4 -1 -4 -19 597.420 524.815 2 -1 4 -19 1534.86 1169.57 4 -1 4 -20 27.9363 935.944 4 -1 -4 -20 2090.72 1643.85 4 -1 4 -21 7558.77 1897.83 4 -1 -4 -21 6426.84 2181.59 4 -1 4 -22 641.022 1029.91 4 -1 -4 -22 716.053 1504.99 4 1 5 -23 732.679 781.924 4 1 5 -22 356.455 830.765 4 1 -5 -21 1480.16 1064.62 1 1 5 -21 1742.90 986.011 4 1 5 -20 4025.09 1146.13 4 1 -5 -20 4900.43 1289.35 1 1 -5 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740.498 1 1 -5 9 2430.80 272.734 3 -1 5 -9 3776.29 763.203 4 -1 5 -10 15213.8 1684.18 4 1 -5 10 10974.5 607.449 3 -1 -5 -10 15738.0 1561.32 1 -1 5 -11 11540.4 1611.69 4 -1 -5 -11 10223.5 1286.41 1 -1 -5 -12 16749.8 1663.22 1 -1 5 -12 19808.4 1997.33 4 -1 -5 -13 860.263 677.870 1 -1 5 -13-558.124 676.151 4 -1 5 -14 1206.09 746.713 4 -1 -5 -14 1672.81 843.944 1 -1 -5 -15 7824.02 1265.29 1 -1 5 -15 6804.46 1301.22 4 -1 5 -16 745.262 696.690 4 -1 -5 -16-144.308 804.960 1 -1 5 -17 2612.12 1200.07 4 -1 -5 -17 613.851 643.681 1 -1 -5 -18 2415.19 880.672 2 -1 5 -18 1834.74 1125.06 4 -1 5 -19 2918.32 1101.33 4 -1 -5 -19 1857.65 801.696 2 -1 -5 -19 717.843 820.019 1 -1 -5 -20 3523.52 1262.09 1 -1 -5 -20 1223.18 680.674 2 -1 5 -20 982.334 958.458 4 -1 5 -21 2481.86 1256.89 4 1 6 -21 1299.49 727.128 4 1 6 -20 524.661 667.107 4 1 -6 -19 531.599 944.380 1 1 6 -19 3180.37 1133.00 4 1 -6 -18 641.496 709.301 1 1 6 -18 775.399 848.968 4 1 6 -17 65.6249 682.190 4 1 -6 -17 1410.64 943.656 1 1 6 -16 10607.8 1689.94 4 1 -6 -16 12023.0 1899.39 1 1 6 -15 27241.6 2440.55 4 1 -6 -15 26489.3 2510.35 1 1 -6 -14 3094.54 927.762 1 1 6 -14 1309.02 817.611 4 1 -6 -13 1588.26 803.164 1 1 6 -13 2827.23 939.976 4 1 6 -12 9537.92 1484.98 4 1 -6 -12 7547.03 1172.11 1 1 -6 -11 28658.4 2196.28 1 1 6 -11 30927.7 2364.60 4 1 -6 -10 3635.36 762.344 1 1 6 -10 4022.27 942.161 4 1 -6 -9 7909.32 1237.75 1 1 6 -9 9863.28 1433.73 4 1 6 -8 2062.02 580.809 4 1 -6 -8 2294.26 577.127 1 -1 -6 8 1970.68 646.350 1 -1 -6 8 2276.24 370.888 3 -1 -6 7 4254.68 465.677 3 1 6 -7 5420.67 1025.94 4 -1 -6 7 4892.81 870.983 1 1 -6 -7 5273.99 940.345 1 1 6 -6 5261.91 946.688 4 -1 -6 6 5648.34 533.121 3 1 -6 -6 5633.32 990.360 1 -1 -6 6 6316.06 941.191 1 -1 -6 5 23179.6 1701.52 1 -1 -6 5 20758.5 997.754 3 1 -6 -5 23261.6 1891.99 1 1 6 -5 22260.8 1890.79 4 1 -6 -4 1599.96 569.438 1 -1 -6 4 1305.11 525.405 1 -1 -6 3 2862.60 620.184 1 1 -6 -3 1849.51 640.774 1 1 -6 -2 809.877 492.323 1 -1 -6 2 469.889 429.991 1 -1 -6 1 22905.1 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1262.17 3 -15 0 9 450.515 849.603 2 -15 0 8 588.346 1152.92 3 -15 0 8 1603.91 921.661 2 -15 0 7-351.997 878.518 2 -15 0 6 37069.1 2949.40 2 -15 0 5 1049.42 1066.99 2 -15 0 4 7319.39 1481.83 2 -15 0 3-1205.44 1108.85 2 -15 0 2 5591.26 1324.84 2 -15 0 1-193.060 817.282 2 -15 0 0 5921.77 1381.41 2 -15 0 -1 217.076 754.789 2 -15 0 -2-1602.13 1042.81 2 -15 0 -3-1268.82 1149.48 2 -15 1 17-45.0454 1492.87 3 -15 1 16 863.270 1139.86 3 -15 -1 16 749.578 1455.72 3 -15 -1 16 1902.61 1194.89 2 -15 1 15 2753.61 1542.53 3 -15 -1 15 3783.90 1634.76 3 -15 -1 15 4181.15 1339.07 2 -15 1 14 1384.37 1395.11 3 -15 -1 14-1090.06 1852.13 3 -15 -1 14 438.817 866.046 2 -15 1 13 7195.10 2074.86 3 -15 -1 13 9504.17 2376.55 3 -15 -1 13 9794.56 1794.03 2 -15 1 12-339.538 1394.90 3 -15 -1 12 535.178 1345.53 3 -15 -1 12 2510.59 948.962 2 -15 1 11 124.925 1178.34 3 -15 -1 11 1189.91 1344.15 3 -15 1 11-550.283 1254.46 2 -15 -1 11-274.356 744.413 2 -15 1 10-759.573 1351.00 3 -15 -1 10 1129.88 1637.18 3 -15 1 10 557.246 897.301 2 -15 -1 10 1997.45 1102.56 2 -15 1 9 17009.5 2583.23 3 -15 -1 9 20926.1 3034.89 3 -15 1 9 13799.0 2105.29 2 -15 -1 9 16904.1 1954.62 2 -15 1 8-1019.69 1121.55 3 -15 -1 8-44.2438 800.167 2 -15 1 7 506.860 1097.82 3 -15 1 7-298.367 890.925 2 -15 -1 7 1281.48 921.902 2 -15 1 6 14778.7 2355.17 3 -15 1 6 10781.9 1898.06 2 -15 -1 6 13596.3 1823.06 2 -15 1 5 951.943 922.074 2 -15 -1 5 162.863 727.837 2 -15 1 4-3491.26 1244.16 2 -15 -1 4 1852.98 1080.17 2 -15 1 3 833.331 932.151 2 -15 -1 3 1760.11 937.291 2 -15 1 2-227.172 989.762 2 -15 -1 2 648.328 842.541 2 -15 1 1-482.884 799.299 2 -15 -1 1 452.531 906.697 2 -15 1 0-1388.91 810.628 2 -15 -1 0-106.325 811.054 2 -15 1 -1 430.421 776.362 2 -15 -1 -1 90.3199 792.705 2 -15 1 -2 2120.15 1122.22 2 -15 -1 -2 885.979 914.019 2 -15 1 -3 4639.61 1373.86 2 -15 -1 -3 4772.37 1320.99 2 -15 1 -4-101.261 898.600 2 -15 2 17 10486.9 2461.78 3 -15 2 16 8361.50 2364.46 3 -15 -2 16 8040.12 1522.84 2 -15 2 15-621.397 1455.06 3 -15 -2 15 435.849 1552.96 3 -15 -2 15 469.703 867.022 2 -15 2 14-667.344 1265.29 3 -15 -2 14-1150.67 1335.87 3 -15 -2 14 1365.18 991.959 2 -15 2 13 2937.98 1393.73 3 -15 -2 13 2542.43 1505.32 3 -15 -2 13 5112.47 1267.41 2 -15 2 12 6590.15 1802.14 3 -15 -2 12 7079.99 1670.18 3 -15 -2 12 6883.20 1332.47 2 -15 2 11 1242.88 1135.27 3 -15 -2 11 1387.52 1526.88 3 -15 -2 11 3295.85 1158.11 2 -15 2 10 4477.39 1567.98 3 -15 -2 10 5186.33 1942.62 3 -15 -2 10 4541.96 1126.28 2 -15 2 9 692.677 944.359 3 -15 -2 9 1124.79 877.218 2 -15 2 8 295.276 957.705 3 -15 -2 8 1202.93 917.788 2 -15 2 7 8767.95 1732.50 3 -15 2 7 9924.83 2106.66 2 -15 -2 7 10234.9 1626.44 2 -15 2 6 9564.11 1997.06 3 -15 2 6 10504.3 1998.51 2 -15 -2 6 10752.2 1578.31 2 -15 2 5 1057.88 867.220 3 -15 -2 5 1366.88 1057.02 2 -15 2 4 5308.51 1307.00 3 -15 2 4 9048.72 2032.40 2 -15 -2 4 5951.69 1463.43 2 -15 2 3 14328.0 2522.77 2 -15 -2 3 10354.8 1671.58 2 -15 2 2 6924.82 1713.65 2 -15 -2 2 2818.55 1026.98 2 -15 2 1 7163.00 1695.59 2 -15 -2 1 923.032 809.262 2 -15 2 0 15983.7 2041.63 2 -15 -2 0 14552.4 2150.06 2 -15 2 -1 2187.27 1146.90 2 -15 -2 -1 2514.23 1149.63 2 -15 2 -2 238.287 855.382 2 -15 2 -3 322.898 969.556 2 -15 3 17-1850.68 1599.15 3 -15 3 16 1038.20 1156.06 3 -15 3 15 2010.13 1132.10 3 -15 3 14 5372.18 1647.12 3 -15 -3 14 2574.00 877.379 2 -15 3 13 2214.30 1298.48 3 -15 -3 13 2104.93 771.861 2 -15 3 12 2291.11 1051.78 3 -15 -3 12 3137.42 1211.18 2 -15 3 11 126.136 1334.09 3 -15 -3 11 4698.32 3001.41 3 -15 -3 11 3410.85 1225.92 2 -15 3 10 15194.0 2513.46 3 -15 -3 10 16215.5 2046.38 2 -15 3 9 15431.1 2558.19 3 -15 -3 9 19800.9 2226.21 2 -15 -3 8 1768.19 1077.82 2 -15 -3 7 21575.0 2323.98 2 -15 -3 6 5072.28 1472.93 2 -15 -3 5 7921.30 1620.94 2 -15 -3 4 6001.10 1528.30 2 -15 -3 3 19125.6 2316.64 2 -15 -3 2-34.0182 970.559 2 -15 -4 13 6847.70 1382.32 2 -15 -4 12 5826.33 1308.62 2 -15 -4 11 5337.67 1286.72 2 -15 -4 10-1121.60 1039.70 2 -15 -4 9 3069.55 1079.19 2 -15 -4 8 78.8380 743.542 2 -15 -4 7 3351.65 1297.80 2 -15 -4 6 2971.99 1059.59 2 -15 -4 5-571.313 929.601 2 -15 -5 12 1570.48 934.591 2 -15 -5 11 910.215 857.191 2 -16 0 14-3.52631 1645.50 3 -16 0 14-921.606 1112.70 2 -16 0 13 1714.62 1397.52 3 -16 0 13-318.849 1029.79 2 -16 0 12 8173.49 2015.66 3 -16 0 12 10815.4 1972.25 2 -16 0 11-591.046 1312.86 3 -16 0 11 223.218 1065.94 2 -16 0 10 2024.69 1397.96 3 -16 0 10 1952.21 1173.05 2 -16 0 9-163.706 964.709 3 -16 0 9 1005.46 977.157 2 -16 0 8 2685.31 1703.57 3 -16 0 8 2753.58 1089.64 2 -16 0 7 2385.36 1152.76 2 -16 0 6 19947.9 2129.36 2 -16 0 5-796.752 798.182 2 -16 0 4 299.692 697.798 2 -16 0 3-2006.55 1146.42 2 -16 -1 16-2050.81 1253.69 2 -16 1 15 4032.18 1535.93 3 -16 -1 15 7618.61 1748.16 2 -16 1 14 1957.60 1485.11 3 -16 -1 14 2137.32 1162.62 2 -16 1 13 1190.14 1272.42 3 -16 -1 13 2223.43 1000.43 2 -16 1 12-1820.10 1977.20 3 -16 -1 12-40.3962 1253.11 3 -16 -1 12-610.310 769.113 2 -16 1 11-929.313 1536.38 3 -16 -1 11 3546.84 1963.08 3 -16 1 11 204.078 1060.57 2 -16 -1 11-174.738 963.705 2 -16 1 10 2219.19 1393.65 3 -16 -1 10 930.358 1388.36 3 -16 1 10 971.016 885.447 2 -16 -1 10 2334.08 1089.61 2 -16 1 9 1281.40 1110.54 3 -16 -1 9 3150.21 1401.92 3 -16 1 9 2130.25 1043.72 2 -16 -1 9 3821.08 1126.00 2 -16 1 8 348.130 1053.88 3 -16 -1 8 381.619 792.962 2 -16 1 7 12381.5 2225.02 3 -16 1 7 11470.9 1882.03 2 -16 -1 7 11352.0 1715.43 2 -16 1 6 1850.92 876.323 3 -16 1 6-463.900 997.177 2 -16 -1 6 2241.79 1063.71 2 -16 1 5 3326.27 1300.84 2 -16 -1 5 3399.75 1077.98 2 -16 1 4 809.080 969.736 2 -16 -1 4 1799.01 1019.73 2 -16 2 15-812.070 1432.95 3 -16 -2 15 642.871 1097.78 2 -16 2 14-3305.65 1749.96 3 -16 -2 14 2069.88 1134.71 2 -16 2 13-4382.18 2248.28 3 -16 -2 13-760.213 1095.33 2 -16 2 12 1505.32 1391.58 3 -16 -2 12 3342.83 1122.82 2 -16 2 11 745.063 1420.08 3 -16 -2 11 2824.49 997.075 2 -16 2 10 4905.23 1605.21 3 -16 -2 10 4951.24 1300.61 2 -16 2 9 1862.99 1193.19 3 -16 -2 9 1866.72 861.848 2 -16 2 8 999.244 969.757 3 -16 -2 8-43.0478 771.379 2 -16 2 7 2768.10 1230.62 3 -16 -2 7 4172.65 973.166 2 -16 2 6 713.824 843.898 3 -16 -2 6 2112.01 1040.39 2 -16 2 5-843.382 1023.74 3 -16 3 15-21.1768 1530.46 3 -16 3 14-56.3666 1320.64 3 -16 -3 14 103.399 820.857 2 -16 3 13 6534.13 2101.57 3 -16 -3 13 10216.7 1677.31 2 -16 3 12 1420.47 1182.60 3 -16 -3 12 833.992 996.832 2 -16 -3 11 2822.75 1137.56 2 -16 -3 10 1840.14 933.887 2 -16 -3 9 11013.7 1742.02 2 -17 0 9-675.222 1221.89 3 -17 0 8 2287.30 1522.48 3 -17 0 7-2496.56 1495.88 3 -17 1 11-561.341 1076.17 3 -17 1 10 1564.07 1641.86 3 -17 1 9 4443.32 1608.98 3 -17 1 8 1044.35 1368.35 3 -17 1 7 3161.15 1248.56 3 -17 1 6 992.640 1065.89 3 -17 1 5 1292.06 862.140 3 -17 2 12 2895.91 1729.24 3 -17 2 11-149.515 1151.03 3 -17 2 10 9847.18 2397.83 3 -17 2 9 2803.45 1485.70 3 -17 2 8 2181.81 1172.33 3 0 0 0 0.00 0.00 0 TITL TA-2 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 13.061899 7.689062 20.475324 90.0000 106.8088 90.0000 ZERR 3.00 0.001673 0.000996 0.003025 0.0000 0.0138 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N UNIT 114.00 84.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 64480 _shelx_res_file ; TITL ta-2_a.res in P2(1)/c shelx.res created by SHELXL-2018/3 at 11:09:52 on 30-Jan-2024 CELL 0.71073 13.0619 7.6891 20.4753 90.000 106.809 90.000 ZERR 4.00 0.0017 0.0010 0.0030 0.000 0.014 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H BR N UNIT 104 72 4 4 MERG 2 MORE -1 SHEL 100 0.8 FMAP 2 PLAN 5 SIZE 0.48 0.39 0.30 HTAB ACTA 52.00 BOND $H CONF LIST 6 L.S. 40 WGHT 0.055800 1.653400 FVAR 7.26147 BR1 3 -0.025279 -0.045663 0.343512 11.00000 0.07045 0.08037 = 0.07192 -0.02474 0.03357 -0.04703 N1 4 0.459773 0.313474 0.415191 11.00000 0.03109 0.05455 = 0.09176 0.03653 0.02438 0.00926 C3 1 0.107934 0.240677 0.401185 11.00000 0.02709 0.03513 = 0.03299 0.00348 0.00565 0.00215 C12 1 0.188638 0.367970 0.402867 11.00000 0.02793 0.03334 = 0.03062 0.00246 0.00414 0.00189 C11 1 0.239634 0.373544 0.351155 11.00000 0.02120 0.03274 = 0.03575 0.00566 0.00364 0.00241 C5 1 0.130487 0.125489 0.294264 11.00000 0.02845 0.03089 = 0.03289 0.00141 0.00244 0.00314 C10 1 0.212655 0.252299 0.297569 11.00000 0.02547 0.03263 = 0.03136 0.00527 0.00469 0.00473 C4 1 0.081620 0.123636 0.346780 11.00000 0.02604 0.03650 = 0.03777 0.00208 0.00388 -0.00349 C15 1 0.322807 0.509171 0.353317 11.00000 0.03154 0.03300 = 0.03711 0.00243 0.01028 -0.00153 C9 1 0.263720 0.251717 0.244639 11.00000 0.03736 0.04131 = 0.04149 0.00696 0.01362 0.00494 AFIX 43 H9 2 0.317747 0.331703 0.246104 11.00000 -1.20000 AFIX 0 C20 1 0.430242 0.474896 0.383692 11.00000 0.03145 0.03601 = 0.04647 0.00895 0.01398 0.00152 C2 1 0.060123 0.238186 0.455793 11.00000 0.03888 0.04944 = 0.04009 0.00301 0.01334 -0.00228 AFIX 43 H2 2 0.007271 0.156905 0.455513 11.00000 -1.20000 AFIX 0 C8 1 0.235108 0.137274 0.192470 11.00000 0.05242 0.05351 = 0.03791 0.00196 0.01882 0.00780 AFIX 43 H8 2 0.269377 0.139879 0.158491 11.00000 -1.20000 AFIX 0 C21 1 0.555842 0.226495 0.419057 11.00000 0.02864 0.03223 = 0.05852 0.00499 0.00693 -0.00118 C13 1 0.215859 0.487841 0.458533 11.00000 0.04333 0.04189 = 0.04105 -0.00613 0.00979 -0.00799 AFIX 43 H13 2 0.267045 0.573083 0.460148 11.00000 -1.20000 AFIX 0 C6 1 0.103403 0.008268 0.237734 11.00000 0.04689 0.03887 = 0.03794 -0.00372 0.00587 -0.00394 AFIX 43 H6 2 0.049834 -0.073800 0.234413 11.00000 -1.20000 AFIX 0 C7 1 0.154410 0.014757 0.188995 11.00000 0.06169 0.04385 = 0.03730 -0.00584 0.00929 0.00467 AFIX 43 H7 2 0.135678 -0.063095 0.152715 11.00000 -1.20000 AFIX 0 C16 1 0.293678 0.672581 0.325050 11.00000 0.03889 0.03776 = 0.06084 0.01333 0.00500 0.00312 AFIX 43 H16 2 0.221626 0.697953 0.305740 11.00000 -1.20000 AFIX 0 C26 1 0.604753 0.131146 0.476446 11.00000 0.03881 0.04574 = 0.05604 0.00717 0.00739 -0.00003 AFIX 43 H26 2 0.576252 0.129337 0.513136 11.00000 -1.20000 AFIX 0 C18 1 0.475180 0.762054 0.353750 11.00000 0.05058 0.03841 = 0.06540 0.00029 0.02322 -0.01360 AFIX 43 H18 2 0.526590 0.845360 0.353300 11.00000 -1.20000 AFIX 0 C1 1 0.091072 0.352999 0.507868 11.00000 0.05040 0.06048 = 0.03765 -0.00126 0.01815 0.00412 AFIX 43 H1 2 0.060381 0.347710 0.543532 11.00000 -1.20000 AFIX 0 C19 1 0.505937 0.602709 0.383386 11.00000 0.03126 0.05082 = 0.06590 0.00704 0.01446 -0.00442 AFIX 43 H19 2 0.578117 0.579804 0.403488 11.00000 -1.20000 AFIX 0 C22 1 0.600178 0.228045 0.365117 11.00000 0.04880 0.04765 = 0.05619 0.00380 0.01345 -0.00160 AFIX 43 H22 2 0.567577 0.291351 0.325915 11.00000 -1.20000 AFIX 0 C17 1 0.369331 0.798381 0.324962 11.00000 0.05951 0.03090 = 0.07009 0.01332 0.01398 -0.00270 AFIX 43 H17 2 0.348321 0.906707 0.305481 11.00000 -1.20000 AFIX 0 C14 1 0.168127 0.478949 0.508935 11.00000 0.05747 0.05359 = 0.03864 -0.00985 0.01508 -0.00395 AFIX 43 H14 2 0.187045 0.558049 0.544786 11.00000 -1.20000 AFIX 0 C23 1 0.691985 0.136389 0.369518 11.00000 0.06480 0.04467 = 0.08950 -0.00853 0.04275 -0.00358 AFIX 43 H23 2 0.721646 0.139989 0.333358 11.00000 -1.20000 AFIX 0 C25 1 0.696644 0.037865 0.479316 11.00000 0.04516 0.05207 = 0.09489 0.02391 0.00232 0.01236 AFIX 43 H25 2 0.729331 -0.027472 0.517943 11.00000 -1.20000 AFIX 0 C24 1 0.740235 0.040891 0.425381 11.00000 0.04826 0.05228 = 0.12140 0.00597 0.03518 0.01221 AFIX 43 H24 2 0.801947 -0.021919 0.427468 11.00000 -1.20000 AFIX 0 H55 2 0.425120 0.265258 0.434621 11.00000 0.07259 HKLF 4 REM ta-2_a.res in P2(1)/c REM wR2 = 0.1293, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM R1 = 0.0494 for 3115 Fo > 4sig(Fo) and 0.0677 for all 3999 data REM 257 parameters refined using 0 restraints END WGHT 0.0558 1.6534 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.806, deepest hole -1.402, 1-sigma level 0.067 Q1 1 0.0318 -0.0975 0.3531 11.00000 0.05 0.81 Q2 1 -0.0220 0.0467 0.3291 11.00000 0.05 0.39 Q3 1 0.0005 -0.0367 0.2938 11.00000 0.05 0.33 Q4 1 0.0812 0.2490 0.4218 11.00000 0.05 0.27 Q5 1 0.2772 0.1379 0.2309 11.00000 0.05 0.26 ; _shelx_res_checksum 25511