############################################################################## # # # 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 1828991' _audit_creation_method 'SHELXL-2014/7' _journal_date_recd_electronic 2018-03-08 _journal_date_accepted 2018-03-12 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2018 _journal_volume 74 _journal_issue 4 _journal_page_first 530 _journal_page_last 534 _journal_paper_category GO _journal_paper_doi 10.1107/S2056989018004188 _journal_coeditor_code SJ5549 _publ_contact_author_name 'Akoun Abou' _publ_contact_author_address ; Unit\'e Mixte de Recherche et d'Innovation en Electronique et d'Electricit\'e Applique\'es (UMRI EEA), Equipe de Recherche: Instrumentation Image et Spectroscopie (L2IS), DFR--GEE, Institut National Polytechnique F\'elix Houphou\"et-Boigny (INPHB), BP 1093, Yamoussoukro, C\^ote d'Ivoire. ; _publ_contact_author_email 'abouakoun@gmail.com' _publ_contact_author_fax ? _publ_contact_author_phone '+22505915874' _publ_section_title ; 2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Ou\'edraogo, Mohammad' . ; Laboratoire de Chimie Mol\'eculaire et de Mat\'eriaux (LCMM), Equipe de Chimie Organique et de Phytochimie, Universit\'e Ouaga I Pr Joseph KI-ZERBO, 03 BP 7021 Ouagadougou 03, Burkina Faso ; 'Abou, Akoun' . ;\ Unit\'e Mixte de Recherche et d'Innovation en Electronique et d'Electricit\'e \ Appliqu\'ees (UMRI EEA), Equipe de Recherche: Instrumentation Image et Spectroscopie (L2IS), DFR--GEE, Institut National Polytechnique F\'elix Houphou\"et-Boigny (INPHB), BP 1093, Yamoussoukro, C\^ote d'Ivoire ; 'Djand\'e, Abdoulaye' . ; Laboratoire de Chimie Mol\'eculaire et de Mat\'eriaux (LCMM), Equipe de Chimie Organique et de Phytochimie, Universit\'e Ouaga I Pr Joseph KI-ZERBO, 03 BP 7021 Ouagadougou 03, Burkina Faso ; 'Ouari, Olivier' . ; Institut de Chimie Radicalaire, Equipe SREP, UMR 7273 Aix-Marseille Universit\'e Avenue Escadrille Normandie-Niemen, Service 521, 13397 Marseille cedex 20, France ; 'Zoueu, T. J\'er\'emie' . ;\ Unit\'e Mixte de Recherche et d'Innovation en Electronique et d'Electricit\'e \ Appliqu\'ees (UMRI EEA), Equipe de Recherche: Instrumentation Image et Spectroscopie (L2IS), DFR--GEE, Institut National Polytechnique F\'elix Houphou\"et-Boigny (INPHB), BP 1093, Yamoussoukro, C\^ote d'Ivoire ; _publ_section_synopsis ; The structure of a coumarin ester is reported and compared with the results of a quantum chemical calculation. In the crystal, intermolecular C---H...O contacts generate an infinite C(6) chain along the b axis. C\\db O...\p and \p--\p stacking interactions also occur. Hirshfeld surface analysis was used to confirm and quantify the supramolecular interactions. ; _chemical_name_systematic ; 2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate ; _chemical_name_common 'Coumarin ester' _chemical_formula_moiety 'C20 H18 O4' _chemical_formula_sum 'C20 H18 O4' _chemical_formula_iupac 'C20 H18 O4' _chemical_formula_weight 322.34 _chemical_melting_point ? _chemical_melting_point_gt 406 _chemical_melting_point_lt 408 _symmetry_space_group_name_hall '-P 2ybc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.684(2) _cell_length_b 6.5431(5) _cell_length_c 13.6688(14) _cell_angle_alpha 90 _cell_angle_beta 93.627(11) _cell_angle_gamma 90 _cell_volume 1667.7(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1499 _cell_measurement_theta_min 4.7300 _cell_measurement_theta_max 63.4210 _cell_measurement_temperature 298(2) _cell_special_details ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max .40 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .04 _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 0.726 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2015) ; _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min 0.71393 _exptl_absorpt_correction_T_max 1.0000 _diffrn_ambient_temperature 298(2) _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas S2' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 5.3048 _diffrn_reflns_number 9647 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_theta_min 4.743 _diffrn_reflns_theta_max 67.722 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _refine_special_details ? _reflns_number_total 3005 _reflns_number_gt 1710 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0942 _refine_ls_R_factor_gt 0.0569 _refine_ls_wR_factor_gt 0.1610 _refine_ls_wR_factor_ref 0.2015 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_number_reflns 3005 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_number_constraints 72 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.144 _refine_diff_density_min -0.130 _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' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_structure_solution ; SIR2014 (Burla et al., 2015) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_molecular_graphics ; PLATON (Spek,2009) and Mercury (Macrae et al., 2008) ; _computing_publication_material ; SHELXL2014 (Sheldrick, 2015), publCIF (Westrip, 2010) and WinGX (Farrugia, 2012) ; 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 O3 0.05338(12) 0.1955(3) 0.65709(16) 0.0967(6) Uani d 1 . . O O1 -0.19810(13) 0.3433(3) 0.65369(16) 0.1016(7) Uani d 1 . . O O4 0.04152(14) 0.5177(3) 0.6031(2) 0.1233(9) Uani d 1 . . C C7 -0.01924(18) 0.1455(4) 0.64140(19) 0.0869(8) Uani d 1 . . C C4 -0.15790(19) 0.0068(4) 0.61057(19) 0.0905(8) Uani d 1 . . C C6 -0.07476(18) 0.2783(4) 0.6568(2) 0.0904(8) Uani d 1 . . H H6 -0.0662 0.4119 0.6776 0.108 Uiso calc 1 . . C C11 0.15865(18) 0.3838(4) 0.63538(19) 0.0860(8) Uani d 1 . . C C5 -0.14356(18) 0.2044(4) 0.63979(19) 0.0869(8) Uani d 1 . . C C9 -0.1001(2) -0.1235(4) 0.5982(2) 0.0974(9) Uani d 1 . . H H9 -0.1086 -0.2586 0.5797 0.117 Uiso calc 1 . . C C10 0.0789(2) 0.3799(4) 0.6300(2) 0.0907(8) Uani d 1 . . C C12 0.1920(2) 0.5629(4) 0.6107(2) 0.0974(9) Uani d 1 . . H H12 0.1645 0.6774 0.5935 0.117 Uiso calc 1 . . C C14 0.3083(2) 0.4064(5) 0.6350(2) 0.0971(9) Uani d 1 . . C C8 -0.0311(2) -0.0549(4) 0.6129(2) 0.0933(8) Uani d 1 . . H H8 0.0073 -0.1419 0.6038 0.112 Uiso calc 1 . . C C3 -0.2317(2) -0.0532(5) 0.5957(2) 0.1066(10) Uani d 1 . . H H3 -0.2432 -0.1866 0.5774 0.128 Uiso calc 1 . . O O2 -0.31255(16) 0.4209(5) 0.6509(2) 0.1421(11) Uani d 1 . . C C13 0.2657(2) 0.5738(5) 0.6111(2) 0.1024(10) Uani d 1 . . H H13 0.2872 0.6965 0.5950 0.123 Uiso calc 1 . . C C16 0.20033(19) 0.2163(4) 0.6614(2) 0.0957(9) Uani d 1 . . H H16 0.1788 0.0951 0.6794 0.115 Uiso calc 1 . . C C15 0.2743(2) 0.2284(5) 0.6607(2) 0.1034(10) Uani d 1 . . H H15 0.3018 0.1140 0.6781 0.124 Uiso calc 1 . . C C1 -0.2694(2) 0.2881(6) 0.6378(3) 0.1124(10) Uani d 1 . . C C2 -0.2839(2) 0.0826(6) 0.6080(3) 0.1137(11) Uani d 1 . . H H2 -0.3314 0.0415 0.5968 0.136 Uiso calc 1 . . C C17 0.3902(2) 0.4102(6) 0.6331(3) 0.1112(10) Uani d 1 . . C C18 0.4185(3) 0.6214(7) 0.6053(4) 0.1529(18) Uani d 1 . . H H18A 0.3973 0.6606 0.5423 0.229 Uiso calc 1 . . H H18B 0.4062 0.7200 0.6535 0.229 Uiso calc 1 . . H H18C 0.4697 0.6157 0.6028 0.229 Uiso calc 1 . . C C19 0.4251(3) 0.3551(9) 0.7329(4) 0.170(2) Uani d 1 . . H H19A 0.4763 0.3583 0.7302 0.256 Uiso calc 1 . . H H19B 0.4107 0.4518 0.7807 0.256 Uiso calc 1 . . H H19C 0.4103 0.2205 0.7508 0.256 Uiso calc 1 . . C C20 0.4126(3) 0.2572(8) 0.5546(4) 0.166(2) Uani d 1 . . H H20A 0.3901 0.2942 0.4920 0.249 Uiso calc 1 . . H H20B 0.4638 0.2604 0.5512 0.249 Uiso calc 1 . . H H20C 0.3979 0.1219 0.5717 0.249 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O3 0.1181(17) 0.0720(10) 0.0991(14) 0.0106(10) -0.0014(11) 0.0063(9) O1 0.1168(17) 0.0875(13) 0.0988(14) 0.0074(11) -0.0057(12) -0.0189(10) O4 0.129(2) 0.0812(13) 0.160(2) 0.0214(13) 0.0119(16) 0.0276(13) C7 0.119(2) 0.0684(13) 0.0726(15) 0.0089(14) -0.0013(14) 0.0037(10) C4 0.132(2) 0.0739(14) 0.0647(14) -0.0064(15) 0.0000(14) 0.0019(10) C6 0.128(2) 0.0655(13) 0.0764(15) 0.0065(14) -0.0047(14) -0.0088(11) C11 0.120(2) 0.0690(13) 0.0681(14) 0.0067(13) -0.0017(14) -0.0029(10) C5 0.121(2) 0.0732(13) 0.0660(14) 0.0058(15) -0.0021(13) -0.0042(11) C9 0.150(3) 0.0642(13) 0.0779(16) 0.0016(16) 0.0037(17) 0.0010(11) C10 0.133(3) 0.0646(13) 0.0730(15) 0.0115(14) -0.0011(15) -0.0031(11) C12 0.133(3) 0.0688(14) 0.0890(18) 0.0092(15) -0.0019(17) 0.0035(12) C14 0.124(3) 0.0839(17) 0.0813(17) -0.0018(16) -0.0056(16) -0.0001(13) C8 0.130(3) 0.0681(14) 0.0815(16) 0.0106(15) 0.0045(16) 0.0028(12) C3 0.143(3) 0.0864(18) 0.0893(19) -0.0144(19) 0.0001(19) -0.0027(14) O2 0.126(2) 0.149(2) 0.149(2) 0.0183(18) -0.0063(17) -0.0434(19) C13 0.132(3) 0.0772(16) 0.097(2) -0.0074(16) 0.0000(18) 0.0070(14) C16 0.121(3) 0.0740(15) 0.0915(19) 0.0033(15) 0.0038(16) 0.0098(13) C15 0.123(3) 0.0817(17) 0.104(2) 0.0078(16) -0.0040(18) 0.0128(15) C1 0.127(3) 0.114(2) 0.095(2) 0.003(2) -0.0028(19) -0.0183(18) C2 0.123(3) 0.115(3) 0.102(2) -0.016(2) 0.002(2) -0.0086(19) C17 0.115(3) 0.109(2) 0.108(2) -0.0068(19) -0.0027(19) -0.0005(18) C18 0.137(4) 0.133(3) 0.185(5) -0.031(3) -0.019(3) 0.017(3) C19 0.119(3) 0.246(6) 0.143(4) 0.016(3) -0.012(3) 0.050(4) C20 0.140(4) 0.166(4) 0.198(5) -0.026(3) 0.052(4) -0.048(4) _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 O3 C10 . 1.357(3) ? O3 C7 . 1.399(4) ? O1 C1 . 1.383(4) ? O1 C5 . 1.387(3) ? O4 C10 . 1.184(3) ? C7 C6 . 1.379(4) ? C7 C8 . 1.382(4) ? C4 C5 . 1.375(4) ? C4 C9 . 1.395(5) ? C4 C3 . 1.436(5) ? C6 C5 . 1.379(4) ? C6 H6 . 0.9300 ? C11 C16 . 1.378(4) ? C11 C12 . 1.379(4) ? C11 C10 . 1.488(5) ? C9 C8 . 1.369(5) ? C9 H9 . 0.9300 ? C12 C13 . 1.380(5) ? C12 H12 . 0.9300 ? C14 C13 . 1.381(4) ? C14 C15 . 1.383(4) ? C14 C17 . 1.531(5) ? C8 H8 . 0.9300 ? C3 C2 . 1.338(5) ? C3 H3 . 0.9300 ? O2 C1 . 1.206(4) ? C13 H13 . 0.9300 ? C16 C15 . 1.385(5) ? C16 H16 . 0.9300 ? C15 H15 . 0.9300 ? C1 C2 . 1.426(5) ? C2 H2 . 0.9300 ? C17 C19 . 1.517(5) ? C17 C18 . 1.536(5) ? C17 C20 . 1.545(5) ? C18 H18A . 0.9600 ? C18 H18B . 0.9600 ? C18 H18C . 0.9600 ? C19 H19A . 0.9600 ? C19 H19B . 0.9600 ? C19 H19C . 0.9600 ? C20 H20A . 0.9600 ? C20 H20B . 0.9600 ? C20 H20C . 0.9600 ? 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 C10 O3 C7 . . 121.3(2) ? C1 O1 C5 . . 121.1(3) ? C6 C7 C8 . . 122.2(3) ? C6 C7 O3 . . 124.1(3) ? C8 C7 O3 . . 113.7(3) ? C5 C4 C9 . . 118.2(3) ? C5 C4 C3 . . 117.8(3) ? C9 C4 C3 . . 124.0(3) ? C5 C6 C7 . . 117.1(3) ? C5 C6 H6 . . 121.5 ? C7 C6 H6 . . 121.5 ? C16 C11 C12 . . 118.8(3) ? C16 C11 C10 . . 123.2(3) ? C12 C11 C10 . . 118.0(3) ? C4 C5 C6 . . 122.8(3) ? C4 C5 O1 . . 121.6(3) ? C6 C5 O1 . . 115.6(2) ? C8 C9 C4 . . 120.8(3) ? C8 C9 H9 . . 119.6 ? C4 C9 H9 . . 119.6 ? O4 C10 O3 . . 123.5(3) ? O4 C10 C11 . . 124.8(3) ? O3 C10 C11 . . 111.7(2) ? C11 C12 C13 . . 120.6(3) ? C11 C12 H12 . . 119.7 ? C13 C12 H12 . . 119.7 ? C13 C14 C15 . . 117.4(4) ? C13 C14 C17 . . 123.0(3) ? C15 C14 C17 . . 119.6(3) ? C9 C8 C7 . . 119.0(3) ? C9 C8 H8 . . 120.5 ? C7 C8 H8 . . 120.5 ? C2 C3 C4 . . 120.1(3) ? C2 C3 H3 . . 119.9 ? C4 C3 H3 . . 119.9 ? C12 C13 C14 . . 121.4(3) ? C12 C13 H13 . . 119.3 ? C14 C13 H13 . . 119.3 ? C11 C16 C15 . . 120.1(3) ? C11 C16 H16 . . 120.0 ? C15 C16 H16 . . 120.0 ? C14 C15 C16 . . 121.7(3) ? C14 C15 H15 . . 119.2 ? C16 C15 H15 . . 119.2 ? O2 C1 O1 . . 115.8(3) ? O2 C1 C2 . . 127.2(4) ? O1 C1 C2 . . 117.0(4) ? C3 C2 C1 . . 122.3(4) ? C3 C2 H2 . . 118.8 ? C1 C2 H2 . . 118.8 ? C19 C17 C14 . . 110.7(3) ? C19 C17 C18 . . 107.5(4) ? C14 C17 C18 . . 112.2(3) ? C19 C17 C20 . . 110.6(4) ? C14 C17 C20 . . 108.4(3) ? C18 C17 C20 . . 107.3(4) ? C17 C18 H18A . . 109.5 ? C17 C18 H18B . . 109.5 ? H18A C18 H18B . . 109.5 ? C17 C18 H18C . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C17 C19 H19A . . 109.5 ? C17 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? C17 C19 H19C . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? C17 C20 H20A . . 109.5 ? C17 C20 H20B . . 109.5 ? H20A C20 H20B . . 109.5 ? C17 C20 H20C . . 109.5 ? H20A C20 H20C . . 109.5 ? H20B C20 H20C . . 109.5 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C10 O3 C7 C6 . . . . -41.5(4) ? C10 O3 C7 C8 . . . . 141.3(3) ? C8 C7 C6 C5 . . . . -1.7(4) ? O3 C7 C6 C5 . . . . -178.7(2) ? C9 C4 C5 C6 . . . . 0.3(4) ? C3 C4 C5 C6 . . . . 179.7(3) ? C9 C4 C5 O1 . . . . 180.0(2) ? C3 C4 C5 O1 . . . . -0.6(4) ? C7 C6 C5 C4 . . . . 1.2(4) ? C7 C6 C5 O1 . . . . -178.5(2) ? C1 O1 C5 C4 . . . . -0.5(4) ? C1 O1 C5 C6 . . . . 179.2(3) ? C5 C4 C9 C8 . . . . -1.3(4) ? C3 C4 C9 C8 . . . . 179.4(3) ? C7 O3 C10 O4 . . . . 9.6(4) ? C7 O3 C10 C11 . . . . -168.7(2) ? C16 C11 C10 O4 . . . . -175.9(3) ? C12 C11 C10 O4 . . . . 2.4(5) ? C16 C11 C10 O3 . . . . 2.3(4) ? C12 C11 C10 O3 . . . . -179.4(2) ? C16 C11 C12 C13 . . . . 0.6(4) ? C10 C11 C12 C13 . . . . -177.8(3) ? C4 C9 C8 C7 . . . . 0.7(4) ? C6 C7 C8 C9 . . . . 0.8(4) ? O3 C7 C8 C9 . . . . 178.1(3) ? C5 C4 C3 C2 . . . . 1.5(5) ? C9 C4 C3 C2 . . . . -179.2(3) ? C11 C12 C13 C14 . . . . 0.8(5) ? C15 C14 C13 C12 . . . . -1.5(5) ? C17 C14 C13 C12 . . . . 177.9(3) ? C12 C11 C16 C15 . . . . -1.1(5) ? C10 C11 C16 C15 . . . . 177.2(3) ? C13 C14 C15 C16 . . . . 0.9(5) ? C17 C14 C15 C16 . . . . -178.5(3) ? C11 C16 C15 C14 . . . . 0.4(5) ? C5 O1 C1 O2 . . . . -179.1(3) ? C5 O1 C1 C2 . . . . 0.8(5) ? C4 C3 C2 C1 . . . . -1.2(5) ? O2 C1 C2 C3 . . . . 180.0(4) ? O1 C1 C2 C3 . . . . 0.1(6) ? C13 C14 C17 C19 . . . . 122.1(4) ? C15 C14 C17 C19 . . . . -58.5(5) ? C13 C14 C17 C18 . . . . 1.9(5) ? C15 C14 C17 C18 . . . . -178.7(4) ? C13 C14 C17 C20 . . . . -116.5(4) ? C15 C14 C17 C20 . . . . 62.9(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 C8 H8 O4 1_545 0.93 2.32 3.114(4) 143.5 C15 H15 O2 2_546 0.93 2.65 3.310(4) 128.1 C6 H6 O4 . 0.93 2.41 2.813(4) 105.8 C10 O4 Cg2 2_556 1.184(3) 3.760(3) 3.560(3) 71.23(18) _shelx_hkl_file ; -2 0 0 34421.0 314.657 2 2 0 0 33390.8 449.729 4 -3 0 0 13260.8 227.455 2 3 0 0 13479.6 351.057 4 -4 0 0 6717.05 178.547 2 4 0 0 6799.82 289.223 4 5 0 0 14887.1 485.109 4 -5 0 0 13743.9 271.904 2 6 0 0 24645.6 692.864 4 6 0 0 25153.2 563.026 6 7 0 0 23141.2 579.477 6 8 0 0 53919.5 974.335 6 9 0 0 38957.2 893.607 6 10 0 0 3229.62 281.082 6 11 0 0 2433.27 267.038 6 12 0 0 64.0815 39.7782 6 13 0 0 840.861 187.492 6 -13 0 0 944.884 188.050 5 -14 0 0 87.1761 66.3770 5 14 0 0 245.499 128.079 6 15 0 0 281.959 98.5820 6 -15 0 0 372.412 143.639 5 -16 0 0 58.5229 30.9143 31 -17 0 0 221.500 52.7528 31 -18 0 0 100.786 37.6655 31 -19 0 0 58.2898 33.5353 31 -20 0 0 0.88140 16.0357 31 -21 0 0 16.4267 17.1941 31 -22 0 0 21.0584 11.8355 31 0 1 0-6.64810 24.2632 3 0 -1 0-6.79662 20.4659 1 1 -1 0 392.477 87.6076 1 1 1 0 312.703 74.8195 1 1 -1 0 384.131 67.9893 3 -1 -1 0 365.519 76.0596 1 -1 1 0 417.939 68.9589 3 2 -1 0 2268.67 220.361 1 -2 -1 0 2272.37 179.384 1 -2 1 0 2498.78 175.549 3 2 1 0 2252.03 180.066 1 2 -1 0 2194.74 163.890 3 3 -1 0 44915.5 1037.92 1 3 1 0 44849.6 807.602 1 3 -1 0 43916.4 797.496 3 4 -1 0 374.450 106.855 1 4 1 0 475.088 87.2684 1 4 -1 0 417.940 86.3662 3 -4 1 0 483.215 110.821 2 -5 -1 0 6302.61 313.196 4 5 1 0 6599.48 344.208 1 5 -1 0 6429.12 453.541 1 -5 1 0 6607.83 290.541 5 -5 1 0 6024.77 371.008 2 5 -1 0 6893.03 297.276 6 5 -1 0 6747.29 275.782 11 6 -1 0 2904.12 324.845 1 6 1 0 2735.47 195.765 6 -6 1 0 2686.10 254.825 2 -6 1 0 2884.58 210.243 5 6 -1 0 2841.53 202.659 11 6 -1 0 3001.78 216.333 6 7 1 0 2417.49 198.297 9 7 -1 0 2613.27 217.503 6 7 -1 0 2559.79 210.011 11 -7 1 0 2427.29 213.109 5 7 1 0 2685.92 204.261 6 8 -1 0 51.7292 49.8375 6 8 1 0 4.28220 26.8823 6 -8 1 0 33.5252 42.7074 5 8 -1 0 3.75722 29.1565 11 9 1 0 857.272 136.344 6 9 -1 0 919.284 147.692 6 9 -1 0 841.572 139.298 11 -9 1 0 800.149 142.560 5 10 1 0 38.2435 42.8909 6 10 -1 0 53.0741 55.5292 6 -10 1 0 57.5228 52.9477 5 -11 1 0 122.032 67.4070 5 11 1 0 196.418 86.2923 6 11 -1 0 174.508 61.6100 6 12 1 0 760.897 157.984 6 -12 1 0 754.516 165.335 5 12 -1 0 749.591 174.055 6 -13 1 0 21.2160 51.4087 5 13 1 0 35.7345 31.3575 6 13 -1 0-12.6829 44.6769 6 14 1 0 24.8992 62.5447 6 -14 1 0-31.4203 64.0581 5 14 -1 0 15.9375 57.9699 6 15 -1 0 69.2965 68.3192 6 -15 1 0 49.7772 61.8264 5 -16 -1 0 455.600 72.6534 31 -16 1 0 438.506 71.7870 31 -16 -1 0 618.673 83.2696 24 -17 -1 0 111.058 37.1509 31 -17 -1 0 154.516 40.3380 24 -17 1 0 128.271 38.4391 31 -18 -1 0-6.92561 20.5251 31 -18 -1 0 14.0874 18.2624 24 -18 1 0-12.2170 19.4371 31 -18 1 0 43.5151 27.0927 29 -19 -1 0-6.20643 17.7595 31 -19 1 0-11.0094 19.4345 31 -20 -1 0 11.7001 21.9832 31 -20 1 0 0.22311 13.5611 31 -21 1 0 15.0645 10.6403 31 -21 -1 0-1.37714 10.9766 31 -22 -1 0 20.4811 12.9419 31 -22 1 0-5.16871 10.9268 31 0 2 0 776.010 161.616 1 0 -2 0 765.618 162.744 1 0 2 0 764.439 154.922 3 1 -2 0 436.457 127.053 1 -1 2 0 446.024 119.095 1 1 2 0 368.276 102.040 1 1 2 0 390.693 97.9736 3 -1 -2 0 363.929 109.863 1 -1 2 0 283.538 82.2840 3 -1 -2 0 431.047 82.6739 7 -2 -2 0 814.880 109.548 7 -2 -2 0 938.641 179.908 1 2 2 0 870.325 170.743 1 2 2 0 766.000 110.842 10 -2 2 0 862.787 139.877 3 3 -2 0 5365.69 254.824 11 3 2 0 5589.05 290.058 13 -3 -2 0 5566.61 288.397 7 3 2 0 5441.71 410.667 1 3 2 0 5110.44 278.006 10 -3 2 0 5953.35 378.850 3 -3 2 0 5580.84 276.474 5 3 -2 0 5100.76 366.202 3 -3 -2 0 5438.73 413.399 1 3 -2 0 5837.93 292.590 6 4 2 0 1948.81 186.057 13 4 -2 0 2025.04 165.009 11 4 -2 0 1877.57 227.379 3 -4 -2 0 1850.99 172.406 7 -4 2 0 2018.93 178.110 5 4 2 0 1800.52 236.307 1 4 -2 0 1877.61 176.172 6 4 2 0 1829.39 177.241 10 -5 -2 0 33.7007 27.6668 7 5 -2 0 38.1035 37.3071 11 -5 2 0 14.2304 34.6905 5 5 2 0 41.0243 40.0937 6 5 2 0 36.5258 31.8597 13 5 2 0-11.7870 36.1928 10 5 -2 0 7.73568 20.5855 6 6 2 0 13521.0 544.900 13 6 2 0 13771.7 503.599 10 6 2 0 13502.2 469.094 6 -6 2 0 13795.0 518.500 5 6 -2 0 13549.4 476.795 11 6 -2 0 13245.7 516.208 6 7 -2 0 468.053 102.066 11 -7 2 0 314.210 84.0724 5 7 2 0 322.101 104.764 9 7 2 0 451.626 91.7561 6 7 2 0 424.101 111.750 13 7 -2 0 345.063 93.0273 6 -8 2 0 23.8053 36.3585 5 8 2 0 3.50070 33.0231 6 8 -2 0 14.1329 35.9729 6 8 -2 0-40.5892 50.4146 11 8 2 0 21.1652 34.1679 9 9 -2 0 110.158 60.9534 11 -9 2 0 115.436 69.9611 5 9 -2 0 114.306 47.1162 6 9 2 0 35.7191 25.7160 9 -10 2 0 203.256 93.4835 5 10 -2 0 264.747 95.8345 11 10 -2 0 301.181 103.833 6 -11 2 0 542.182 141.353 5 11 -2 0 709.598 165.861 6 11 -2 0 515.773 138.143 11 12 -2 0 75.0923 57.7074 6 -12 2 0 89.9300 68.5865 5 13 -2 0 337.015 135.504 6 -13 2 0 65.1970 58.4236 5 -14 2 0 1026.98 223.094 5 14 -2 0 1223.20 245.732 6 14 2 0 1200.78 250.868 13 -15 -2 0 1282.68 117.667 31 -15 2 0 1440.97 133.993 23 -15 -2 0 1431.89 128.735 24 -15 2 0 1192.50 96.0782 17 -16 -2 0 75.0406 32.5884 31 -16 -2 0 2.04048 29.2117 24 -17 -2 0 21.6854 21.6835 31 -17 -2 0-18.4591 25.2208 24 -18 2 0 6.91526 21.0940 31 -18 -2 0 10.2338 18.4144 31 -18 -2 0 38.6368 28.2545 24 -19 2 0 10.3739 13.8559 29 -19 2 0 7.96508 13.1636 31 -19 -2 0 29.6590 20.1398 31 -19 -2 0 1.40755 15.7651 24 -20 -2 0 11.9748 18.8579 24 -20 2 0 0.81165 16.6734 29 -20 -2 0-0.77942 16.1491 31 -21 -2 0 6.04098 10.8115 31 -21 -2 0-11.9188 11.2326 24 -21 2 0 25.0223 16.8028 29 0 3 0 32.4471 29.3155 10 0 -3 0-27.1330 44.3622 6 0 -3 0-13.2152 37.1346 7 -1 -3 0 1677.32 178.903 6 1 3 0 1489.86 183.153 10 -1 3 0 1358.38 174.535 10 1 -3 0 1847.83 192.262 6 -1 -3 0 1580.26 196.504 7 2 3 0 5645.97 353.254 10 -2 3 0 5331.88 341.038 10 2 -3 0 5983.41 350.438 6 -2 -3 0 5375.99 354.529 7 3 -3 0 9975.46 464.400 6 3 3 0 9291.94 458.865 10 3 -3 0 9385.06 425.621 11 -3 -3 0 9475.46 467.899 7 -4 -3 0 322.704 87.7824 7 4 -3 0 441.698 96.0199 11 4 -3 0 450.066 108.442 6 4 3 0 353.607 96.6753 10 5 3 0 4176.90 325.745 10 5 3 0 3547.34 336.264 9 -5 -3 0 3603.37 300.186 7 5 -3 0 3686.08 303.415 6 5 -3 0 3648.51 276.633 11 -6 -3 0 164.798 79.6419 7 6 3 0 100.540 67.0893 13 6 3 0 162.758 71.0974 10 6 -3 0 122.664 68.3558 6 6 -3 0 72.1051 47.3269 11 6 3 0 97.3424 80.0474 9 7 -3 0 2847.38 269.195 11 7 3 0 3128.24 298.438 10 -7 3 0 2692.71 278.280 5 7 -3 0 2513.89 273.123 6 7 3 0 2668.49 290.320 13 7 3 0 2751.33 313.622 9 8 -3 0 897.971 172.026 6 -8 3 0 901.656 170.496 5 8 3 0 951.909 202.372 9 8 -3 0 1055.27 175.692 11 8 3 0 874.050 179.190 13 9 3 0 867.196 180.505 13 9 3 0 894.136 189.258 9 9 -3 0 974.627 187.255 6 9 -3 0 829.266 168.466 11 -9 3 0 759.377 164.522 5 10 3 0 30.4818 54.7870 9 10 3 0-58.1639 56.1319 13 10 -3 0-6.06217 41.9130 6 -10 3 0-6.16604 52.3352 5 10 -3 0-26.5407 39.2416 11 -11 3 0 202.744 96.6836 5 11 -3 0 74.7987 67.2324 6 11 -3 0 155.994 80.6113 11 11 3 0 133.497 95.7300 13 12 -3 0 1025.09 219.138 6 12 -3 0 841.384 186.414 11 12 3 0 931.764 217.715 13 -12 3 0 918.577 197.642 5 13 -3 0 153.057 107.395 6 -13 3 0 287.692 110.947 5 13 3 0 199.652 107.175 13 -14 3 0 1449.41 135.864 23 14 3 0 1571.54 104.316 16 -14 3 0 1249.32 100.485 17 -14 -3 0 1579.51 132.445 24 -15 3 0-10.2902 21.8631 23 -15 -3 0 40.6181 33.0907 24 -15 3 0 35.7351 23.3962 17 15 3 0 54.8637 19.6911 16 -16 3 0 32.2083 28.6542 23 -16 3 0-19.1010 21.8847 17 16 3 0 0.63795 14.7684 16 -16 -3 0-19.4299 19.9680 24 17 3 0 6.76898 14.0997 16 -17 3 0 6.03005 20.3988 23 -17 3 0-6.45159 16.3191 17 -17 -3 0 11.0472 19.0190 24 18 3 0-11.2012 13.9050 16 -18 -3 0 6.58157 15.1324 24 -18 3 0-19.6251 18.9239 17 -19 -3 0 8.39699 12.5045 24 -19 3 0 4.35719 12.3144 29 -19 3 0 10.6206 12.4211 17 -20 -3 0-17.6566 17.1410 24 -20 3 0-1.09730 13.7001 29 0 -4 0 872.400 177.018 7 0 4 0 702.779 159.767 9 0 4 0 709.794 146.615 10 1 4 0 473.987 120.479 10 1 4 0 309.707 111.832 9 -1 -4 0 303.459 104.536 7 -1 4 0 516.418 135.123 10 1 -4 0 438.210 126.536 7 2 4 0 54.1854 69.9655 9 -2 4 0 76.7763 64.1290 10 2 4 0-7.15097 43.2537 10 -2 -4 0-1.13022 39.4119 7 3 4 0-3.51806 44.3957 10 -3 -4 0-7.79873 40.7848 7 3 -4 0 15.2153 42.4751 11 3 4 0 12.0402 60.8844 9 -4 -4 0 1112.74 196.231 7 4 -4 0 1144.57 181.324 11 4 4 0 1240.23 203.379 10 4 4 0 991.513 205.897 9 5 4 0 10.0206 46.4004 9 5 4 0 10.0541 55.6644 10 5 -4 0-30.4643 70.5241 6 -5 -4 0 75.1038 56.6369 7 5 -4 0 45.6232 30.1033 11 6 4 0 52.5513 36.1657 9 6 4 0 59.9938 65.5904 10 6 -4 0 162.650 82.6031 11 6 -4 0 25.1874 32.2001 6 -6 -4 0 62.3968 43.8048 7 7 -4 0 38.1503 57.9365 6 7 4 0 30.5172 64.6371 9 7 4 0-7.66795 41.8570 10 7 -4 0 72.7932 72.2454 11 8 -4 0 45.7394 63.5442 6 8 -4 0 57.7625 51.7018 11 8 4 0 106.093 75.2495 9 9 -4 0 843.086 179.615 11 9 4 0 691.837 176.423 9 9 -4 0 485.868 134.625 6 10 -4 0 1418.89 251.769 6 10 4 0 1531.94 276.067 9 10 -4 0 1612.44 256.748 11 11 4 0 25.5765 55.2379 9 11 -4 0 49.4495 69.6109 6 -11 4 0 93.4673 32.9825 17 -11 4 0 60.1141 36.3600 23 11 4 0 109.548 30.2604 16 -11 -4 0 83.6871 36.6820 24 12 4 0 164.151 36.4271 16 -12 4 0 101.331 43.5313 23 -12 4 0 131.120 36.3108 17 -12 -4 0 122.680 43.4715 24 -13 4 0 83.1138 42.1891 23 -13 4 0 71.4634 29.1208 17 -13 -4 0 61.6651 32.5508 24 13 4 0 92.1796 31.8599 16 -14 -4 0 15.6868 15.5101 24 -14 4 0 2.88129 17.7054 17 14 4 0 24.9673 23.5801 16 15 4 0 34.0085 19.8435 16 -15 4 0 57.5004 34.0815 23 -15 4 0 72.6606 29.4026 17 -15 -4 0 48.5103 29.1982 24 16 4 0 33.1939 24.3306 16 -16 -4 0 18.3951 22.8163 24 -16 4 0 6.89331 20.5319 17 -16 4 0 25.0804 24.7995 23 -17 4 0 0.64817 17.8824 23 -17 -4 0 1.94875 19.2644 24 17 4 0 14.1486 15.7273 16 -17 4 0 27.1070 16.0206 17 -18 -4 0-9.51090 14.5829 24 -18 4 0 42.1352 19.0536 17 -18 -4 0 14.9172 12.7363 20 -18 4 0 6.02555 16.5660 29 -19 4 0-1.43649 9.76279 17 -19 -4 0-11.1053 10.9478 24 -19 4 0-1.15788 10.8626 29 0 5 0 67.4441 72.6878 10 0 -5 0 14.6115 48.8242 7 1 -5 0 84.6594 56.2376 11 1 5 0 31.2267 54.5739 10 1 -5 0 87.8861 87.2690 7 -1 -5 0 195.745 108.319 7 2 -5 0 662.494 160.473 11 2 -5 0 442.595 164.383 7 -2 -5 0 456.797 160.063 7 2 5 0 780.349 171.459 10 2 5 0 290.692 122.353 9 3 -5 0 423.382 157.324 7 3 5 0 389.772 128.951 10 3 5 0 347.461 150.041 9 -3 -5 0 464.269 154.410 7 3 -5 0 533.548 141.789 11 -4 -5 0 1084.77 221.801 7 4 5 0 804.043 189.215 10 4 5 0 733.861 195.988 9 4 -5 0 716.738 196.996 7 4 -5 0 1159.79 214.591 11 5 -5 0 115.682 85.1597 7 5 -5 0 110.225 99.6417 11 -5 -5 0 164.302 90.4335 7 5 5 0 69.0852 58.6452 10 5 5 0 58.3056 44.1718 9 -6 -5 0 886.858 208.890 7 6 5 0 858.477 213.655 9 6 -5 0 825.136 185.023 11 7 -5 0 23.5798 20.1580 18 7 -5 0-2.81507 73.6251 11 -7 -5 0 30.5178 17.7760 20 -7 5 0 16.6452 15.8033 30 7 5 0 84.6866 62.4890 9 -8 -5 0-4.11914 15.0242 20 -8 5 0 39.6801 25.7688 30 8 -5 0 16.0854 17.0991 18 8 5 0 62.1058 23.7014 16 -8 5 0 44.8445 22.4245 17 9 -5 0 75.6858 18.6830 18 -9 5 0 63.5787 26.9507 30 -9 5 0 109.758 34.5670 17 9 5 0 112.629 30.8274 16 -10 5 0 518.836 64.8908 30 10 -5 0 741.227 70.6735 18 -10 5 0 603.174 71.9268 17 10 5 0 613.123 63.7487 16 -11 5 0 386.795 71.9420 23 11 -5 0 496.023 58.7966 18 -11 5 0 351.178 54.9907 17 11 5 0 420.526 51.3826 16 -11 5 0 336.400 52.4995 30 -12 5 0 101.619 43.9228 17 -12 5 0 0.58747 18.4938 23 12 5 0 29.9949 16.3286 16 12 -5 0 80.2552 27.3201 18 -13 5 0 27.4211 20.7618 17 13 5 0 4.62656 12.2515 16 -13 5 0-3.81119 23.0233 23 -13 -5 0-8.75818 17.8161 20 -14 5 0 54.0387 26.3320 17 -14 -5 0 8.40715 19.2862 20 -14 5 0 16.3641 28.6376 23 -15 -5 0 19.9451 17.1270 20 -15 5 0-10.4604 15.2005 23 -15 -5 0 2.87379 12.3578 24 -15 5 0 18.7010 20.3186 17 -16 -5 0 1.83121 13.0505 24 -16 -5 0-5.41402 10.3725 20 -16 5 0 16.2941 12.6620 17 -16 5 0 15.1616 18.9346 29 -17 -5 0 19.6787 12.6255 20 -17 5 0-2.74953 9.96689 17 0 6 0 450.686 61.6362 30 0 -6 0 301.394 41.4501 18 -1 6 0 447.486 62.9208 30 -1 -6 0 393.572 46.7037 18 1 -6 0 381.282 47.7465 18 2 -6 0 690.880 63.0578 18 -2 6 0 751.060 77.9042 30 -3 6 0 78.8482 29.2969 30 3 -6 0 33.3439 22.9936 18 4 -6 0 20.2624 19.2809 18 -4 6 0 41.2930 25.1718 30 -4 -6 0 34.5479 24.0075 20 5 -6 0 479.538 59.2020 18 -5 -6 0 408.587 59.5185 20 -5 6 0 403.474 55.8425 30 -6 -6 0 273.254 48.6370 20 6 -6 0 405.734 54.6791 18 -6 6 0 300.967 48.2574 30 -7 -6 0 0.84268 15.0608 20 -7 6 0 9.31751 17.1046 30 7 -6 0-8.20821 18.1823 18 -8 -6 0 6.56518 21.6971 20 8 -6 0 16.9879 19.1210 18 -8 6 0-9.81016 17.3711 30 9 -6 0 3.09198 15.9168 18 -9 -6 0 7.46214 15.3369 20 -9 6 0 10.6906 18.8870 30 10 -6 0 93.4899 30.7463 18 -10 6 0 99.2750 27.6135 30 -10 -6 0 78.5045 29.0100 20 -11 6 0 36.8580 23.0773 30 -11 6 0 45.1898 20.5101 17 -11 -6 0 30.2631 19.8565 20 11 -6 0 76.8607 24.8133 18 -12 6 0 21.5525 18.2271 17 -12 6 0-5.81339 11.5165 30 12 -6 0 43.7631 21.9431 18 -12 -6 0 0.18682 14.3897 20 -13 -6 0 1.82890 11.8917 20 -13 6 0 19.7958 15.0857 17 13 -6 0 10.7352 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13678.3 437.241 12 0 2 -2 13421.1 482.836 8 -1 -2 -2 13757.2 478.206 7 -1 2 -2 13301.1 490.321 8 1 -2 2 13291.9 461.662 6 -1 -2 -2 12887.3 619.728 1 1 2 2 12041.8 403.233 12 1 2 2 14434.4 650.237 2 1 2 2 13262.3 456.945 9 -2 2 -2 7471.89 373.032 8 2 2 2 7614.24 317.065 12 2 -2 2 7635.30 363.916 6 -2 -2 -2 7962.47 453.591 1 2 2 2 8704.50 476.248 2 2 2 2 7998.80 375.329 9 -2 -2 -2 8034.61 364.560 7 2 2 2 7317.67 313.308 10 3 2 2 1711.49 181.277 13 3 2 2 1904.58 156.920 12 3 2 2 1903.15 215.985 2 3 2 2 1907.67 165.957 10 3 2 2 1984.48 197.902 9 3 -2 2 1890.88 186.507 6 -3 2 -2 1938.08 165.957 5 3 -2 2 2046.47 148.535 11 -3 -2 -2 1902.72 183.854 7 -3 2 -2 1979.77 194.520 8 4 2 2 1344.78 162.236 13 -4 2 -2 1317.65 148.690 5 4 -2 2 1651.47 180.562 6 4 -2 2 1619.47 142.986 11 -4 -2 -2 1570.85 175.237 7 -4 2 -2 1491.18 174.987 8 4 2 2 1474.67 177.442 9 -5 2 -2 272.072 78.0681 8 5 2 2 351.205 85.1463 13 5 -2 2 245.788 78.0833 6 5 -2 2 240.053 67.1094 11 5 2 2 248.957 77.5052 9 -5 -2 -2 296.550 88.9397 7 -5 2 -2 193.859 59.1016 5 6 2 2 437.729 110.218 13 -6 2 -2 362.998 90.4940 5 -6 2 -2 282.517 84.3976 8 6 -2 2 293.258 87.2383 6 6 2 2 427.148 105.246 9 6 -2 2 344.215 83.0824 11 7 2 2 38.3689 54.7339 13 7 2 2 16.9354 38.4477 9 7 -2 2 35.7211 48.5747 11 -7 2 -2-2.51144 50.3483 8 7 -2 2 19.3773 58.0692 6 -7 2 -2-2.47004 27.7264 5 8 2 2 9.75500 39.2159 9 8 -2 2 27.8134 45.0228 6 -8 2 -2 1.46731 39.3229 8 -8 2 -2 36.6177 42.3602 5 8 -2 2 15.2290 32.1867 11 8 2 2 46.1702 43.1008 13 9 2 2 931.590 167.204 9 9 2 2 899.075 187.400 13 9 -2 2 778.874 159.201 6 9 -2 2 762.309 142.350 11 -9 2 -2 737.354 155.190 5 10 -2 2 28.0490 39.0903 6 -10 2 -2 3.80000 43.2046 5 10 2 2 16.1293 43.3542 13 11 -2 2 41.1137 73.9782 6 11 2 2 24.2441 54.1598 13 -11 2 -2-31.5798 46.0931 5 12 -2 2 498.247 145.001 6 12 2 2 426.640 159.746 13 -12 2 -2 500.948 147.677 5 -13 2 -2 226.182 108.540 5 13 2 2 85.5357 91.1846 13 13 -2 2 126.515 93.0872 6 -14 -2 -2 19.3325 48.8925 8 14 -2 2 221.817 127.040 6 -14 2 -2 96.4211 69.2920 5 14 2 2 138.696 124.256 13 -15 2 -2 73.5299 31.9747 31 -15 -2 -2 99.7139 36.9401 24 -16 2 -2 130.985 50.5757 23 -16 2 -2 143.678 44.2394 31 -16 -2 -2 97.1478 36.5697 24 -17 -2 -2 54.2057 29.7703 24 17 2 2 155.496 35.7862 16 -17 2 -2 93.2738 33.8979 31 -18 2 -2 43.8692 26.8407 31 -18 -2 -2 3.01872 17.8999 24 -19 2 -2 3.06292 15.4194 31 -19 -2 -2-9.16005 20.4500 24 -20 -2 -2 23.2484 18.8449 24 -20 2 -2-9.73583 11.3345 31 -20 2 -2 11.7002 17.3767 29 -21 -2 -2 4.84340 11.7900 24 -20 3 2-9.53999 12.9711 29 -20 -3 2 13.4716 12.9502 24 -20 3 2 2.40509 10.1729 22 -19 -3 2 9.68304 13.6657 24 -19 3 2 0.84074 15.7371 29 -19 3 2 13.9896 15.6485 17 -19 3 2-4.35084 10.9731 22 -18 3 2 27.8979 18.3649 17 -18 -3 2 15.4799 23.6005 24 -18 3 2 19.3447 17.0024 29 -17 3 2 21.1472 25.1532 29 -17 -3 2-9.72959 14.8243 24 -17 3 2 16.9751 15.7266 17 -16 -3 2 4.10617 28.2254 24 -16 3 2-6.01771 25.5344 23 -16 3 2 7.84522 15.5519 17 16 3 -2 7.78289 15.1306 16 -15 -3 2 86.9821 32.3942 24 -15 3 2 122.091 45.1865 23 15 3 -2 132.574 31.6679 16 -15 3 2 79.8783 30.7455 17 -14 3 2 77.6355 37.7749 23 -14 3 2 112.116 36.6963 17 -14 -3 2 143.369 45.9628 24 14 3 -2 125.731 30.5848 16 -13 3 2 1982.40 301.361 5 13 -3 -2 2335.56 334.573 11 13 -3 -2 2535.27 357.893 6 -12 3 2 17.5525 48.2836 5 12 -3 -2-31.4194 66.4223 11 12 -3 -2 53.9953 96.3125 6 -11 3 2 143.688 56.1660 5 11 -3 -2 235.160 97.5563 11 11 -3 -2 257.488 108.903 6 10 -3 -2 1193.59 208.923 11 10 3 -2 1235.07 206.880 6 -10 3 2 814.451 177.766 5 10 -3 -2 974.004 184.426 6 10 3 -2 1189.32 227.497 9 9 3 -2-10.5030 29.7547 6 9 -3 -2-47.8040 53.3108 11 9 -3 -2 92.7060 63.6851 6 8 3 -2-60.5167 57.8757 10 8 -3 -2-10.9004 49.9089 11 8 -3 -2-67.1495 38.9391 6 8 3 -2 31.1012 39.0143 6 7 -3 -2 430.427 107.179 6 7 3 -2 460.951 125.294 10 7 3 -2 407.814 113.592 6 7 -3 -2 448.560 110.730 11 6 3 -2 6161.18 410.552 6 6 -3 -2 6421.67 400.980 11 6 3 -2 6621.72 425.127 10 -6 -3 2 6344.13 403.137 7 5 3 -2 2586.15 268.586 10 5 -3 -2 2628.38 251.526 11 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1238.97 89.8814 18 4 5 5 1320.36 94.5394 28 -4 5 -5 1447.10 111.309 17 5 5 5 426.584 54.7256 28 5 -5 5 370.180 55.0491 20 -5 5 -5 440.190 67.9368 17 5 -5 5 410.121 53.3201 18 6 -5 5 171.831 36.3116 18 6 -5 5 175.631 43.2728 20 -6 5 -5 174.432 40.4426 17 7 -5 5 41.4169 22.5775 20 7 -5 5 6.98236 17.4242 18 -7 5 -5 25.0201 20.7023 17 8 -5 5 16.8060 15.4468 27 -8 5 -5 39.0519 23.6093 17 8 -5 5 1.44666 20.3863 18 9 -5 5 62.7285 24.9483 27 -9 5 -5 109.710 35.1662 17 9 -5 5 99.3201 30.3390 18 -10 5 -5 228.729 47.5184 17 10 -5 5 218.520 40.4111 18 11 5 5 12.6233 11.6981 16 -11 5 -5 24.6224 23.3446 17 11 -5 5 18.2296 20.3453 18 12 5 5 148.801 29.3784 16 -12 5 -5 167.240 49.8379 23 12 -5 5 55.0162 22.6945 18 -12 5 -5 130.634 33.7956 17 13 5 5 72.1725 20.3794 16 -13 5 -5 77.5580 23.7606 17 -13 5 -5 107.293 41.4516 23 13 -5 5 90.1831 25.4974 18 14 5 5 64.6501 17.3791 16 -14 5 -5 29.9656 25.3163 23 14 -5 5 45.6698 16.2785 18 -14 5 -5 32.8728 15.2719 17 15 5 5 0.84487 8.29593 16 -15 5 -5 3.64705 14.8587 23 15 -5 5 3.22667 11.2518 18 -15 5 -5-13.9094 10.8050 17 -12 -6 5-2.15809 8.63905 20 -12 6 5 0.79849 10.7118 30 -11 -6 5 18.1115 14.4331 20 -11 6 5 5.67449 11.6771 30 -10 -6 5 16.2980 14.4479 20 -10 6 5 36.6466 18.8898 30 -9 -6 5 174.014 35.1004 20 -9 6 5 164.951 36.4961 30 -8 -6 5 220.784 42.0372 20 -8 6 5 232.228 41.0748 30 7 -6 -5 159.343 33.0371 18 -7 -6 5 117.422 31.9900 20 -7 6 5 111.332 30.1611 30 -6 -6 5 28.0364 14.4260 20 6 -6 -5 26.9535 15.0106 18 -6 6 5 3.56354 13.1760 30 -5 -6 5 60.7998 28.1254 20 5 -6 -5 0.14422 15.7752 18 -5 6 5 41.9280 23.4661 30 -5 6 5 28.3351 20.4710 28 4 -6 -5 234.360 38.8254 18 -4 -6 5 186.346 40.9978 20 -4 6 5 181.241 37.1669 30 -4 6 5 270.784 45.1509 28 -3 -6 5 97.2010 30.2796 20 -3 6 5 102.039 27.5958 30 3 -6 -5 72.1496 20.1164 18 -3 6 5 109.363 31.1734 28 -2 6 5 121.076 34.9906 28 -2 -6 5 85.9586 29.2555 20 -1 6 5 11.6664 18.4188 28 -1 -6 5 7.45593 16.4102 20 0 -6 5 733.673 78.3919 20 0 6 5 731.031 74.9662 28 1 6 5 362.520 52.8909 28 1 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23.3252 20 5 -7 -5 100.832 22.2383 18 -5 7 5 105.879 24.7456 28 -5 7 5 111.058 23.7754 30 -4 -7 5 165.695 30.0845 20 4 -7 -5 178.915 27.2900 18 -4 7 5 148.491 28.4956 28 3 -7 -5 172.668 28.9618 18 -3 7 5 167.110 30.7588 28 -2 -7 5 177.806 31.0037 20 2 -7 -5 206.376 30.7493 18 2 7 -5 245.277 36.5236 30 -2 7 5 251.944 39.2739 28 -1 -7 5 38.9308 19.8039 20 1 -7 -5 10.2409 15.7876 18 1 7 -5 42.9429 15.6495 30 -1 7 5 34.2806 19.0541 28 0 -7 5 54.6873 18.3710 20 0 -7 -5 4.01645 14.4761 18 0 7 -5 42.5049 17.3779 30 0 7 5 13.2170 17.2948 28 1 -7 5 12.3922 14.1470 20 1 7 5 0.17057 10.8171 28 -1 -7 -5 7.11030 10.0746 18 -1 7 -5 30.1136 18.0669 30 2 -7 5 14.0863 14.1348 20 -2 -7 -5 4.12189 12.1456 18 -2 7 -5 19.1780 15.7690 30 2 7 5 7.46323 12.2115 28 3 -7 5 8.91877 12.6404 20 -3 -7 -5 8.58327 9.99207 18 -3 7 -5-14.2752 13.7059 30 3 7 5-2.17572 14.3480 28 -4 -7 -5 35.5742 15.0605 18 -4 7 -5 32.5871 16.1931 30 4 7 5 36.7574 15.3370 28 -5 -7 -5 79.5464 16.7844 18 5 7 5 97.0915 20.0947 28 -5 7 -5 80.4729 22.5944 30 -6 7 -5 12.6054 12.6541 30 -21 0 6 5.67363 10.0804 31 -20 0 6 14.7913 14.2093 31 -20 0 6 2.38264 15.0986 29 -19 0 6 6.86530 13.1712 31 -19 0 6-23.3525 17.3663 29 -18 0 6-26.1699 22.5600 29 -18 0 6 0.11517 16.0292 31 -17 0 6 33.6312 24.6322 31 -17 0 6 31.2052 27.5492 29 -16 0 6 205.716 48.6107 31 -16 0 6 284.177 60.0291 29 -15 0 6 2050.17 149.635 31 -15 0 6 2010.19 152.468 29 14 0 -6 250.021 133.955 6 -14 0 6 285.389 112.010 14 -14 0 6 286.027 60.1920 29 13 0 -6 489.512 156.670 6 -13 0 6 312.277 151.540 14 12 0 -6 17.9949 50.5963 6 -12 0 6-27.0222 90.4736 14 11 0 -6 471.235 130.952 6 -11 0 6 361.727 159.343 14 -10 0 6 3892.88 457.118 14 10 0 -6 4080.65 360.895 6 9 0 -6 32.3724 38.4155 6 -9 0 6-0.90978 97.9920 14 -8 0 6 1632.27 204.058 15 -8 0 6 1791.06 282.349 14 8 0 -6 1653.76 212.175 6 -7 0 6 2277.45 242.809 15 -7 0 6 2495.31 322.665 14 7 0 -6 2194.09 231.480 6 -6 0 6 21.4978 39.7043 15 -6 0 6 5.50089 45.8614 14 6 0 -6 94.7183 54.0770 6 -5 0 6 860.561 141.030 15 -5 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313.206 51.7220 17 1 5 9 303.875 50.4749 28 2 -5 9 31.2815 19.9089 20 -2 5 -9 35.3098 22.8347 17 2 5 9 36.7793 17.1123 28 3 -5 9 171.239 44.5813 27 3 -5 9 172.611 36.9615 20 -3 5 -9 268.864 50.9296 17 3 5 9 161.463 34.1126 28 4 -5 9 344.932 57.3541 27 4 -5 9 425.998 55.8036 20 -4 5 -9 423.527 58.8454 17 4 5 9 334.360 49.4518 28 5 -5 9 20.9435 16.5237 27 5 -5 9 76.6486 28.7467 20 -5 5 -9 73.5664 33.6788 17 5 5 9 48.0431 21.2710 28 6 -5 9 25.7698 21.3745 27 6 -5 9 15.9600 12.2697 20 -6 5 -9 26.5641 22.7188 17 7 -5 9 1.05093 15.8170 27 7 -5 9-31.3872 17.7685 20 -7 5 -9-11.0523 17.8049 17 8 -5 9 10.5250 18.6425 27 8 -5 9 23.8049 17.2831 20 -8 5 -9 22.9710 20.1837 17 9 -5 9 21.2577 15.5882 27 9 -5 9 6.57058 14.9630 18 -9 5 -9-3.17584 15.8514 17 10 -5 9 27.3988 15.2817 18 -10 5 -9 60.3567 20.0418 17 -11 5 -9 18.6125 14.4484 17 -7 -6 9-16.8070 15.0683 26 -7 6 9 21.0856 11.9247 30 -6 -6 9 3.17298 10.6757 26 -6 -6 9 15.4755 10.9504 20 -6 6 9 19.9823 15.3496 30 -5 -6 9 36.7644 15.5093 26 -5 -6 9 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2 -14 66.6947 25.6574 31 8 -2 14 5.37731 13.0706 26 -8 2 -14 12.2133 16.7337 31 9 3 -14-0.57977 10.0648 17 8 3 -14 47.1825 17.2959 17 -8 -3 14 22.5027 18.9611 21 -8 3 14 9.51876 9.70606 30 7 3 -14 31.2562 16.7433 17 -7 -3 14 72.9032 21.3663 26 -7 -3 14 39.6206 21.9209 21 -7 3 14 14.3419 13.9810 30 -6 -3 14 184.214 32.7051 26 -6 -3 14 128.633 32.7846 21 6 3 -14 157.748 31.5945 17 -5 -3 14 98.5254 26.3757 26 -5 -3 14 93.0292 28.6348 21 -5 3 14 112.892 34.6970 28 5 3 -14 63.7728 23.0676 17 -4 -3 14 21.8127 16.4006 26 -4 -3 14 35.3596 21.6902 21 4 3 -14-14.8264 16.1413 17 -3 -3 14 21.0233 16.9875 26 -3 -3 14 21.7693 18.7048 21 -3 3 14 49.5956 30.1531 19 -3 3 14 80.6867 30.6588 28 3 3 -14 23.0724 18.0101 17 -2 -3 14-5.32225 11.4697 26 -2 -3 14 15.4552 20.5324 21 -2 3 14 41.6603 35.2539 19 -2 3 14 74.9074 28.8909 28 2 3 -14 33.2707 20.7419 17 -1 -3 14 417.240 52.7962 26 -1 3 14 393.935 49.8389 25 -1 -3 14 258.377 44.5376 21 -1 3 14 386.842 71.2360 19 1 3 -14 370.512 47.4249 17 -1 3 14 307.246 52.8398 28 0 -3 14 259.018 41.8110 26 0 3 14 218.961 38.0654 25 0 3 14 276.617 62.8097 19 0 3 14 190.314 41.6360 28 0 3 -14 213.717 37.4892 17 1 -3 14 36.5472 20.8245 26 1 3 14 39.2768 18.4376 25 -1 3 -14 33.1015 12.6224 17 2 -3 14 26.1157 15.5354 26 2 3 14 18.2989 15.0182 25 -2 3 -14-1.21878 16.0906 31 3 -3 14 11.9238 11.9284 26 3 3 14 41.6398 19.2965 25 -3 3 -14 27.0115 22.8084 31 4 -3 14-7.85008 14.0801 27 4 -3 14-1.41356 15.0503 26 -4 3 -14-21.1238 18.9749 31 5 -3 14 0.31744 14.4991 27 5 -3 14 22.0111 14.1071 26 -5 3 -14 10.1866 16.0631 31 6 -3 14-17.1833 17.3306 27 6 -3 14 16.8307 12.5961 26 -6 3 -14 1.37664 12.6783 31 -3 -4 14 13.4385 13.6204 26 -3 -4 14 6.97664 12.4790 21 -3 4 14 50.8629 21.3259 28 3 4 -14 10.5575 10.5774 17 -2 -4 14 23.7032 16.7014 26 -2 -4 14 35.0563 17.7498 21 -2 4 14 82.9144 25.2405 28 2 4 -14 41.5588 16.2219 17 -1 -4 14 27.7003 15.0928 26 1 4 -14 15.6673 12.1776 17 0 -4 14 71.2764 20.9856 26 0 4 -14 92.8558 24.1453 31 0 4 14 104.560 27.3994 28 1 -4 14 208.415 36.4152 27 -1 4 -14 281.418 42.2871 31 -10 0 15 7.91158 15.6591 19 -9 0 15 26.4750 21.9129 19 -8 0 15-4.02393 17.8078 19 -7 0 15-7.42438 16.5307 19 -6 0 15 9.18812 21.7005 19 -5 0 15-0.16105 16.2366 19 -4 0 15-14.6334 15.2515 19 -3 0 15 2.69836 9.53076 25 -3 0 15-70.5652 32.7614 19 -2 0 15-14.1864 13.0934 25 -2 0 15-30.8022 26.3157 19 -1 0 15-2.82650 12.5947 25 -1 0 15-26.2473 28.2213 19 0 0 15 8.29941 12.0135 25 0 0 15-7.35263 27.0972 19 1 0 15-6.75578 19.8772 19 2 0 15-9.28520 26.4472 19 3 0 15-18.9398 14.3145 26 3 0 15 63.9878 29.9202 19 4 0 15-8.43104 14.7808 26 5 0 15-10.0733 13.8788 26 6 0 15-0.16203 10.2527 26 7 0 15-17.6368 15.0480 26 -9 1 15-11.0564 19.7014 19 -9 -1 15 61.6908 34.0118 19 -8 1 15-4.70595 11.9858 19 -8 -1 15 5.26982 12.1327 19 -7 1 15-44.1017 31.3025 19 -7 -1 15 27.3452 21.4675 19 -6 1 15-42.1276 30.9605 19 -6 -1 15-3.73211 11.8803 19 -5 1 15-27.6785 25.8687 19 -5 -1 15 10.2784 18.6087 19 -4 1 15 22.9554 14.3125 25 -4 1 15-2.18124 24.3230 19 -4 -1 15 34.9356 27.1269 19 -3 1 15-2.07273 11.9045 25 -3 1 15-25.0716 26.4666 19 -3 -1 15 7.51745 17.7179 19 -2 1 15 74.0532 23.1549 25 -2 1 15 57.0180 30.9617 19 -2 -1 15 39.2543 25.9435 19 -1 -1 15 11.3994 13.9741 26 -1 1 15 4.15914 10.8609 25 -1 -1 15 7.08519 10.3557 25 -1 1 15 23.7657 13.9693 19 -1 -1 15-20.0980 25.2418 19 0 -1 15 289.811 44.0027 26 0 1 15 165.718 34.0634 25 0 1 15 194.795 54.0849 19 1 -1 15 258.175 40.7217 26 1 1 15 179.197 35.9049 25 1 1 15 213.341 56.1302 19 2 -1 15-0.92158 12.8498 26 2 1 15-22.1023 17.4810 25 3 -1 15 33.6377 19.1058 26 3 1 15 20.2661 14.2918 25 3 1 15 28.2574 28.2964 19 4 -1 15 20.4133 15.6440 26 4 1 15 19.8452 13.9532 25 5 -1 15 14.0548 17.3677 26 5 1 15 4.28732 9.33796 25 6 -1 15-1.01863 10.8546 26 6 1 15-6.14364 11.5181 25 7 -1 15 26.3265 16.4606 26 -8 -2 15 43.3139 16.2107 21 7 2 -15 29.0395 19.3911 17 -7 2 15-1.89726 19.1454 19 -7 -2 15 11.0110 19.8841 19 6 2 -15 39.5106 15.3673 17 -6 -2 15 56.8853 25.9060 21 -6 2 15 0.12446 19.3950 19 -5 -2 15 13.6673 20.5110 21 -5 2 15 2.35236 17.3682 19 5 2 -15 2.33943 11.2679 17 -4 -2 15 37.2041 17.4224 26 -4 -2 15 31.4893 24.0470 21 -4 2 15-14.4549 23.5339 19 4 2 -15 17.6383 16.9249 17 -3 -2 15 209.041 33.3405 26 -3 2 15 165.658 31.4248 25 -3 -2 15 236.033 40.2384 21 -3 2 15 106.634 39.5804 19 -2 -2 15 598.199 58.3500 26 -2 2 15 467.483 52.8708 25 -2 -2 15 545.152 57.8263 21 -1 2 15 387.861 49.1058 25 -1 2 15 283.423 57.7730 19 0 -2 15 0.07164 11.7188 26 0 2 15 18.7437 15.9143 25 0 2 15 48.1271 34.9008 19 1 -2 15 154.143 32.3664 26 1 2 15 80.8700 24.8479 25 1 2 15 150.775 45.7346 19 -1 2 -15 109.727 29.9630 31 2 -2 15-14.1173 14.5673 26 2 2 15-20.1778 14.4299 25 -2 2 -15 20.2604 19.0770 31 3 -2 15 29.9119 17.5195 26 3 2 15 18.3945 13.1289 25 -3 2 -15 30.9689 16.5430 31 4 -2 15-3.64938 13.3824 26 4 2 15 4.92332 9.80373 25 -4 2 -15 13.4846 15.3690 31 5 -2 15-5.38950 11.7945 26 -3 -3 15 0.58760 11.1057 26 -2 -3 15 28.4679 16.3813 26 -1 -3 15 23.4736 15.7690 26 0 -3 15 27.3417 14.9551 26 0 3 -15-0.15646 13.1822 31 1 -3 15 24.2110 14.9849 26 -1 3 -15 5.40527 14.1258 31 -6 0 16-18.8183 24.5029 19 -5 0 16-26.0259 27.3940 19 -4 0 16-29.6412 23.4424 19 -3 0 16 52.5632 24.4614 19 -2 0 16 36.5386 14.4416 25 -2 0 16-7.87944 20.8737 19 -1 0 16 50.2901 18.0341 25 -1 0 16 15.1742 19.0930 19 0 0 16 36.1550 13.5657 25 0 0 16 55.1309 28.6472 19 1 0 16 34.0624 12.1580 25 1 0 16 55.1319 30.4191 19 2 0 16-4.51343 12.2038 25 3 0 16-3.63563 10.0550 25 -5 1 16-11.8519 19.0107 19 -4 1 16-5.12474 19.8037 19 -3 1 16 17.4158 10.6369 25 -3 1 16-12.6051 24.6500 19 -2 1 16 18.2129 12.0253 25 -2 1 16 12.9400 16.9356 19 -1 1 16 85.6068 22.6983 25 -1 1 16 64.8612 28.0378 19 0 1 16 151.016 29.0424 25 0 1 16 117.442 37.9788 19 1 1 16 68.9787 20.7555 25 1 1 16 174.039 47.8545 19 2 1 16 8.25763 11.5631 25 0 0 0 0.00 0.00 0 TITL cr11 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 18.684445 6.543071 13.668776 90.0000 93.6273 90.0000 ZERR 5.00 0.002431 0.000472 0.001443 0.0000 0.0109 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H O UNIT 60.00 60.00 25.00 TREF HKLF 4 END ; _shelx_hkl_checksum 99285 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL SIR2014 run in space group P 21/c CELL 1.54184 18.6844 6.5431 13.6688 90.000 93.627 90.000 ZERR 4.00 0.0024 0.0005 0.0014 0.000 0.011 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 80 72 16 MERG 2 FMAP 2 PLAN 25 HTAB C8 O4_$1 EQIV $1 x, -1+y,z HTAB C6 O4 ACTA BOND $H CONF L.S. 10 TEMP 25.00 WGHT 0.098100 FVAR 3.44079 O3 3 0.053382 0.195527 0.657088 11.00000 0.11805 0.07197 = 0.09914 0.00630 -0.00138 0.01063 O1 3 -0.198104 0.343276 0.653692 11.00000 0.11682 0.08750 = 0.09882 -0.01890 -0.00574 0.00736 O4 3 0.041521 0.517703 0.603141 11.00000 0.12890 0.08122 = 0.16018 0.02764 0.01190 0.02139 C7 1 -0.019236 0.145521 0.641396 11.00000 0.11887 0.06838 = 0.07263 0.00372 -0.00130 0.00889 C4 1 -0.157905 0.006792 0.610575 11.00000 0.13212 0.07393 = 0.06472 0.00190 -0.00002 -0.00641 C6 1 -0.074755 0.278344 0.656759 11.00000 0.12781 0.06552 = 0.07643 -0.00883 -0.00468 0.00648 AFIX 43 H6 2 -0.066170 0.411886 0.677641 11.00000 -1.20000 AFIX 0 C11 1 0.158647 0.383830 0.635382 11.00000 0.12006 0.06898 = 0.06811 -0.00292 -0.00170 0.00671 C5 1 -0.143555 0.204425 0.639794 11.00000 0.12060 0.07318 = 0.06603 -0.00421 -0.00208 0.00580 C9 1 -0.100110 -0.123494 0.598170 11.00000 0.14961 0.06419 = 0.07793 0.00101 0.00371 0.00164 AFIX 43 H9 2 -0.108584 -0.258566 0.579690 11.00000 -1.20000 AFIX 0 C10 1 0.078852 0.379852 0.629994 11.00000 0.13337 0.06465 = 0.07301 -0.00306 -0.00115 0.01153 C12 1 0.191963 0.562913 0.610661 11.00000 0.13336 0.06876 = 0.08904 0.00346 -0.00187 0.00915 AFIX 43 H12 2 0.164458 0.677406 0.593533 11.00000 -1.20000 AFIX 0 C14 1 0.308340 0.406401 0.634986 11.00000 0.12441 0.08392 = 0.08135 -0.00006 -0.00556 -0.00178 C8 1 -0.031070 -0.054928 0.612872 11.00000 0.12989 0.06811 = 0.08149 0.00280 0.00453 0.01056 AFIX 43 H8 2 0.007312 -0.141919 0.603804 11.00000 -1.20000 AFIX 0 C3 1 -0.231702 -0.053155 0.595679 11.00000 0.14318 0.08639 = 0.08926 -0.00275 0.00015 -0.01437 AFIX 43 H3 2 -0.243238 -0.186639 0.577400 11.00000 -1.20000 AFIX 0 O2 3 -0.312547 0.420878 0.650863 11.00000 0.12566 0.14950 = 0.14909 -0.04335 -0.00627 0.01826 C13 1 0.265724 0.573816 0.611100 11.00000 0.13238 0.07720 = 0.09656 0.00700 0.00003 -0.00735 AFIX 43 H13 2 0.287202 0.696472 0.594974 11.00000 -1.20000 AFIX 0 C16 1 0.200332 0.216338 0.661382 11.00000 0.12119 0.07400 = 0.09150 0.00982 0.00377 0.00335 AFIX 43 H16 2 0.178773 0.095069 0.679377 11.00000 -1.20000 AFIX 0 C15 1 0.274303 0.228434 0.660738 11.00000 0.12287 0.08174 = 0.10409 0.01283 -0.00403 0.00776 AFIX 43 H15 2 0.301779 0.113996 0.678059 11.00000 -1.20000 AFIX 0 C1 1 -0.269377 0.288140 0.637849 11.00000 0.12695 0.11361 = 0.09535 -0.01829 -0.00285 0.00297 C2 1 -0.283915 0.082580 0.608035 11.00000 0.12287 0.11522 = 0.10230 -0.00860 0.00168 -0.01584 AFIX 43 H2 2 -0.331369 0.041464 0.596789 11.00000 -1.20000 AFIX 0 C17 1 0.390197 0.410155 0.633110 11.00000 0.11486 0.10941 = 0.10800 -0.00047 -0.00272 -0.00682 C18 1 0.418521 0.621412 0.605300 11.00000 0.13654 0.13304 = 0.18549 0.01741 -0.01925 -0.03145 AFIX 33 H18A 2 0.397348 0.660565 0.542255 11.00000 -1.50000 H18B 2 0.406199 0.719970 0.653471 11.00000 -1.50000 H18C 2 0.469713 0.615698 0.602797 11.00000 -1.50000 AFIX 0 C19 1 0.425055 0.355145 0.732885 11.00000 0.11909 0.24612 = 0.14324 0.05025 -0.01232 0.01571 AFIX 33 H19A 2 0.476264 0.358319 0.730245 11.00000 -1.50000 H19B 2 0.410704 0.451822 0.780712 11.00000 -1.50000 H19C 2 0.410256 0.220483 0.750836 11.00000 -1.50000 AFIX 0 C20 1 0.412633 0.257183 0.554558 11.00000 0.13986 0.16572 = 0.19756 -0.04772 0.05178 -0.02648 AFIX 33 H20A 2 0.390140 0.294154 0.491967 11.00000 -1.50000 H20B 2 0.463789 0.260413 0.551234 11.00000 -1.50000 H20C 2 0.397910 0.121937 0.571666 11.00000 -1.50000 AFIX 0 HKLF 4 REM SIR2014 run in space group P 21/c REM R1 = 0.0569 for 1710 Fo > 4sig(Fo) and 0.0942 for all 3005 data REM 217 parameters refined using 0 restraints END WGHT 0.0981 0.0000 REM Highest difference peak 0.144, deepest hole -0.130, 1-sigma level 0.032 Q1 1 0.4232 0.1618 0.6469 11.00000 0.05 0.14 Q2 1 0.0354 0.6445 0.5800 11.00000 0.05 0.13 Q3 1 -0.0159 0.0217 0.6622 11.00000 0.05 0.12 Q4 1 -0.1894 0.4917 0.6850 11.00000 0.05 0.12 Q5 1 0.0517 0.4559 0.5824 11.00000 0.05 0.12 Q6 1 0.0662 0.0599 0.6799 11.00000 0.05 0.11 Q7 1 -0.2710 0.1381 0.6406 11.00000 0.05 0.11 Q8 1 -0.1009 -0.2836 0.6104 11.00000 0.05 0.10 Q9 1 0.0678 0.2877 0.7795 11.00000 0.05 0.10 Q10 1 -0.3063 0.5794 0.6619 11.00000 0.05 0.10 Q11 1 -0.1546 0.0806 0.6256 11.00000 0.05 0.10 Q12 1 0.1855 0.0715 0.6594 11.00000 0.05 0.10 Q13 1 0.0000 0.5000 0.5000 10.50000 0.05 0.09 Q14 1 0.4126 0.4816 0.5125 11.00000 0.05 0.09 Q15 1 0.4127 0.3644 0.7005 11.00000 0.05 0.09 Q16 1 -0.0450 0.0880 0.5847 11.00000 0.05 0.08 Q17 1 0.2862 0.4677 0.6041 11.00000 0.05 0.08 Q18 1 0.4135 0.5160 0.6718 11.00000 0.05 0.08 Q19 1 0.1661 0.4493 0.5832 11.00000 0.05 0.08 Q20 1 0.3000 0.3555 0.6243 11.00000 0.05 0.08 Q21 1 0.4144 0.5255 0.7651 11.00000 0.05 0.08 Q22 1 0.3932 0.1273 0.5349 11.00000 0.05 0.08 Q23 1 -0.2848 0.4773 0.7262 11.00000 0.05 0.07 Q24 1 0.2936 0.0964 0.7172 11.00000 0.05 0.07 Q25 1 0.1286 0.0514 0.6589 11.00000 0.05 0.07 ; _shelx_res_checksum 53801