#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2020-03-10 at 11:39:32 # Using CIFtbx version 3.0.4 1 Sep 2006 # Dictionary name : cif_core.dic # Dictionary vers : 2.4.3 # Request file : c:\wingx\files\acta.reqdat # CIF files read : elma-23 elma-23-teh #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2020-03-10 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # # SUBMISSION DETAILS # Name and address of author for correspondence _publ_contact_author_name 'Molčanov, Krešimir' _publ_contact_author_address ; Department of Physical Chemistry Rudjer Bošković Institute Bijenička 54 HR-10000 Zagreb Croatia ; _publ_contact_author_email 'kmolcano@irb.hr' _publ_contact_author_fax ' ' _publ_contact_author_phone '+385 1 4561025' _publ_contact_letter ; Submission dated :2020-03-10 Please consider this CIF submission for publication in Acta Cryst. Section C. I certify that all authors have seen and approved of this submission, that all have made significant scientific contributions to the work reported, and that all share responsibility and accountability for the results. The CIF has passed the Chester CHECKCIF routines and all possible Alerts have been responded to. The CIF also gives a satisfactory PRINTCIF file. When you reply by e-mail with your reference number I will return the Copyright Transfer Form. The Structure Factor Listing (in CIF format) and any artwork (Schemes, Figures) as HPGL, PostScript, TIFF or encapsulated PostScript files will be transferred to Chester by ftp as instructed in Notes for Authors 1.9. ; _publ_requested_journal 'Acta Cryst C' _publ_requested_category ? # one of FI/FM/FO #============================================================================== # # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? ? ; ? ; #============================================================================== # # TEXT _publ_section_synopsis ; ? ; # A synopsis (< 40 words) in place of the ? character is REQUIRED for # inorganic structure papers in Acta Cryst C. # _publ_section_abstract ; ? ; # Replace the ? character with a concise structurally-informative abstract # The abstract should state the formula and systematic compound name if not # already in the title. It should also report any crystallographic symmetry # (not 1) required of the structure by the space group. Do not give crystal # data here. # ----------------------------------------------------------------------------- _publ_section_comment ; ? ; # For Acta C submissions, replace the ? character with an informative Comment # section which provides significant added value to the numerical data freely # available in the CIF. # _publ_section_acknowledgements ; ? ; # Replace the ? character with any acknowledgements. # _publ_section_related_literature ; ? ; _publ_section_references ; # # Put here all your general crystallographic references # Unecessary ones can be deleted from the document CIF # Blessing, R. H. (1995) Acta Cryst., A51, 33-38. Blessing, R. H. (1987) Cryst. Rev. 1, 3-58. Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397. Bruker (2012) APEX2 (Version 2012.10-0), SAINT (version 8.27B), SADABS (version 2012/1), BrukerAXS Inc, Madison, Wisconsin, USA. ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS). Enraf-Nonius, Delft, The Netherlands. Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388. CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON. Chemical Crystallography Laboratory, Oxford, England. CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006). Program name(s). Oxford Diffraction Ltd, Abingdon, England. CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487. COLLECT: Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands. DENZO/SCALEPACK: Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press. DIAMOND: Brandenburg, K.(2006). DIAMOND. Crystal Impact GbR, Bonn, Germany. DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt, Germany. DIFABS: Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166. DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96. DIRDIF-2008: Beurskens, P.T., Beurskens, G., de Gelder, R., Garci\'ia-Granda, S., Gould, R.O. & Smits, J.M.M. (2008) The DIRDIF-2008 program system, Crystallography Laboratory, Radboud University Nijmegen, The Netherlands. EDMA: Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012) J. Appl. Cryst. 45, 575-580. enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338. EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229. JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic. MERCURY: Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470. MOGUL: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell, W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris, S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144. ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. ORTEPIII: Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA. ORTEP-3: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854. PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659. PLATON: Spek, A. L. (2009). Acta. Cryst. D65, 148-155. PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan. PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan. PublCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925. SCHAKAL: Keller, E. (1999) University of Freiburg, Germany. SHELX: Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779. SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119. SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103. SIR2004: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388. SIR2008 & IL MILIONE: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., & Spagna, R. (2007). J. Appl. Cryst. 40, 609-613. SIR2011: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G. & Spagna, R. (2012). J. Appl. Cryst. 45, 357-361. SUPERFLIP: Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790. TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC, The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan. WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854. X-AREA, X-RED, X-RED32, X-SHAPE: Stoe & Cie (2002). Program name(s). Stoe & Cie GmbH, Darmstadt, Germany. XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany. XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. ; # List of references should be in alphabetical sequence with one blank # line between each reference. See Notes for Authors for full # specifications as to how references should be presented. # Scattering-factor references are not needed here # ----------------------------------------------------------------------------- _publ_section_figure_captions ; ? ; # Replace the '?" character with e.g. # "Fig. 1. A view of (1). Displacement ellipsoids are drawn at the 30% # probability level." # ----------------------------------------------------------------------------- _publ_section_table_legends ; ? ; # Replace the '?" character with e.g. # "Table 1. Selected geometric parameters (\%A, \%) for compound (1)." # # "Table 2. Hydrogen-bond parameters (\%A, \%) for compound (1)." # # ----------------------------------------------------------------------------- _publ_section_exptl_prep ; ? ; # Replace the ? character with concise details including reagent quantities # and reaction conditions of compound preparation. A reference may suffice, # but do give sufficient brief details if the method is unpublished or # deviates from a published method. Also give the crystallisation procedure # and solvent(s). This is a good place to give any physical details such as # analytical and supportive spectroscopic data, and melting point if known. # Long lists of spectroscopic data should not be given here but should be # placed in the _exptl_special_details section of the CIF. # ----------------------------------------------------------------------------- _publ_section_exptl_refinement ; ? ; # Replace the ? character with concise details of any UNUSUAL aspects of the # data collection and structure analysis. # If H atoms were not treated as "constrained", details of how they were # allowed for and range of refined X-H distances MUST be given here. For # constrained X-H distances, report the ranges of the various X-H dimensions # and treatment of U(H). # Routine statements about data collection and processing, structure # solution methods or anisotropic refinement should NOT be given here # (this information is generated automatically from other details in the # CIF). # Note that if RESTRAINTS are used in the refinement, concise details # of what these were should either be given here or in the # _refinement_special # #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_elma-23 _audit_creation_date 2020-03-10T11:39:32-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H27 N O8' _chemical_formula_moiety 'C24 H27 N O8' _chemical_formula_weight 457.47 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x,y,z' 2 '-x,-y,-z' _cell_length_a 8.9958(3) _cell_length_b 9.3891(4) _cell_length_c 13.9171(6) _cell_angle_alpha 98.814(4) _cell_angle_beta 99.380(3) _cell_angle_gamma 90.925(3) _cell_volume 1145.04(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5392 _cell_measurement_theta_min 3.2568 _cell_measurement_theta_max 75.7588 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.327 _exptl_crystal_F_000 484 _exptl_absorpt_coefficient_mu 0.835 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.76314 _exptl_absorpt_correction_T_max 1 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293(2) _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Xcalibur, Ruby, Nova' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4323 _diffrn_reflns_number 10363 _diffrn_reflns_av_R_equivalents 0.0207 _diffrn_reflns_av_unetI/netI 0.0294 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 75.948 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.98 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.98 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 #============================================================================== # STRUCTURE SOLUTION _atom_sites_solution_hydrogens geom #============================================================================== # REFINEMENT DATA _reflns_number_total 4692 _reflns_number_gt 4108 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.147 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_number_reflns 4692 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.2040P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.338 _refine_diff_density_min -0.168 _refine_diff_density_rms 0.037 _refine_ls_extinction_method none 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.018 '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 ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' #============================================================================== # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _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 _atom_site_type_symbol O1 0.25529(12) 0.71896(14) 0.74962(8) 0.0544(3) Uani d 1 . . O O2 0.66358(12) 0.72423(14) 1.00722(8) 0.0554(3) Uani d 1 . . O O3 0.84056(12) 0.70943(14) 0.86954(8) 0.0559(3) Uani d 1 . . O O4 0.42060(12) 0.63858(14) 0.61521(8) 0.0544(3) Uani d 1 . . O O5 0.0648(2) 0.0949(2) 0.74064(16) 0.1084(7) Uani d 1 . . O O6 0.03648(19) 0.3162(2) 0.79812(17) 0.1029(6) Uani d 1 . . O O7 0.54635(18) 0.10279(13) 0.61404(11) 0.0706(4) Uani d 1 . . O O8 0.2908(2) 0.02104(15) 0.65421(12) 0.0834(5) Uani d 1 . . O H8 0.21018 0.004195 0.671426 0.125 Uiso calc 1 . . H N1 0.1114(2) 0.2227(2) 0.76245(13) 0.0735(5) Uani d 1 . . N C1 0.54224(14) 0.58424(15) 0.81376(10) 0.0393(3) Uani d 1 . . C H1 0.62317 0.554531 0.861838 0.047 Uiso calc 1 . . H C2 0.45532(15) 0.68768(15) 0.87680(10) 0.0404(3) Uani d 1 . . C C3 0.31717(16) 0.74224(16) 0.84146(10) 0.0436(3) Uani d 1 . . C C4 0.23080(18) 0.83520(18) 0.90980(12) 0.0508(4) Uani d 1 . . C H4B 0.123652 0.817575 0.885824 0.061 Uiso calc 1 . . H H4A 0.254874 0.935833 0.90832 0.061 Uiso calc 1 . . H C5 0.26538(18) 0.80740(17) 1.01651(11) 0.0486(3) Uani d 1 . . C C6 0.43707(18) 0.82092(18) 1.04802(11) 0.0508(4) Uani d 1 . . C H6B 0.468644 0.922188 1.058815 0.061 Uiso calc 1 . . H H6A 0.462948 0.785704 1.11036 0.061 Uiso calc 1 . . H C7 0.52372(16) 0.74020(16) 0.97485(10) 0.0439(3) Uani d 1 . . C C8 0.2040(2) 0.6585(2) 1.02546(14) 0.0602(4) Uani d 1 . . C H8A 0.226945 0.643408 1.09288 0.09 Uiso calc 1 . . H H8B 0.096685 0.652255 1.004498 0.09 Uiso calc 1 . . H H8C 0.249729 0.586033 0.984623 0.09 Uiso calc 1 . . H C9 0.1921(3) 0.9213(2) 1.08253(15) 0.0715(5) Uani d 1 . . C H9B 0.229946 1.015571 1.077481 0.107 Uiso calc 1 . . H H9C 0.084743 0.914522 1.061806 0.107 Uiso calc 1 . . H H9A 0.215652 0.905217 1.149711 0.107 Uiso calc 1 . . H C10 0.62658(15) 0.65286(15) 0.74475(10) 0.0406(3) Uani d 1 . . C C11 0.77472(15) 0.70520(16) 0.77896(11) 0.0443(3) Uani d 1 . . C C12 0.86792(18) 0.7636(2) 0.71264(12) 0.0549(4) Uani d 1 . . C H12B 0.973294 0.747361 0.734853 0.066 Uiso calc 1 . . H H12A 0.856642 0.866943 0.717944 0.066 Uiso calc 1 . . H C13 0.82446(17) 0.69497(17) 0.60465(11) 0.0487(3) Uani d 1 . . C C14 0.65463(18) 0.7076(2) 0.57529(12) 0.0545(4) Uani d 1 . . C H14A 0.634827 0.806764 0.567353 0.065 Uiso calc 1 . . H H14B 0.621924 0.64786 0.511761 0.065 Uiso calc 1 . . H C15 0.56157(16) 0.66429(16) 0.64759(11) 0.0436(3) Uani d 1 . . C C16 0.8666(2) 0.5371(2) 0.59250(15) 0.0650(5) Uani d 1 . . C H16B 0.83924 0.494002 0.524565 0.098 Uiso calc 1 . . H H16C 0.973318 0.531495 0.612799 0.098 Uiso calc 1 . . H H16A 0.813797 0.486415 0.632486 0.098 Uiso calc 1 . . H C17 0.9112(2) 0.7740(2) 0.54092(15) 0.0669(5) Uani d 1 . . C H17C 0.883834 0.730795 0.473011 0.1 Uiso calc 1 . . H H17B 0.886372 0.873669 0.548267 0.1 Uiso calc 1 . . H H17A 1.017565 0.766822 0.561611 0.1 Uiso calc 1 . . H C18 0.45794(16) 0.44176(15) 0.76469(10) 0.0417(3) Uani d 1 . . C C19 0.53621(17) 0.34178(16) 0.70807(11) 0.0455(3) Uani d 1 . . C H19 0.629937 0.369489 0.695425 0.055 Uiso calc 1 . . H C20 0.4786(2) 0.20410(17) 0.67072(11) 0.0515(4) Uani d 1 . . C C21 0.3382(2) 0.15821(18) 0.69052(12) 0.0559(4) Uani d 1 . . C C22 0.26083(19) 0.25936(19) 0.74389(12) 0.0536(4) Uani d 1 . . C C23 0.31858(17) 0.39984(17) 0.78144(11) 0.0474(3) Uani d 1 . . C H23 0.263045 0.46427 0.817435 0.057 Uiso calc 1 . . H C24 0.6809(2) 0.1477(2) 0.58245(17) 0.0715(5) Uani d 1 . . C H24C 0.718249 0.067435 0.54318 0.107 Uiso calc 1 . . H H24A 0.658843 0.223582 0.543906 0.107 Uiso calc 1 . . H H24B 0.755756 0.182226 0.639087 0.107 Uiso calc 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0433(5) 0.0761(8) 0.0422(5) 0.0057(5) 0.0058(4) 0.0057(5) O2 0.0465(6) 0.0756(8) 0.0397(5) 0.0030(5) 0.0041(4) -0.0010(5) O3 0.0413(5) 0.0733(8) 0.0474(6) -0.0044(5) 0.0048(4) -0.0043(5) O4 0.0421(5) 0.0736(7) 0.0452(6) -0.0046(5) 0.0057(4) 0.0048(5) O5 0.1047(13) 0.0873(12) 0.1312(16) -0.0544(10) 0.0517(12) -0.0177(10) O6 0.0720(10) 0.0966(12) 0.1433(17) -0.0215(9) 0.0547(11) -0.0076(11) O7 0.0948(10) 0.0450(6) 0.0730(8) -0.0053(6) 0.0375(7) -0.0114(6) O8 0.1125(12) 0.0555(8) 0.0790(9) -0.0351(8) 0.0349(9) -0.0162(7) N1 0.0680(10) 0.0791(11) 0.0718(10) -0.0310(9) 0.0224(8) -0.0014(8) C1 0.0371(6) 0.0425(7) 0.0363(6) -0.0001(5) 0.0062(5) -0.0002(5) C2 0.0403(6) 0.0406(7) 0.0394(7) -0.0012(5) 0.0105(5) 0.0000(5) C3 0.0409(7) 0.0489(7) 0.0409(7) -0.0005(5) 0.0099(5) 0.0039(6) C4 0.0485(8) 0.0554(9) 0.0505(8) 0.0119(6) 0.0145(6) 0.0072(7) C5 0.0526(8) 0.0497(8) 0.0459(8) 0.0090(6) 0.0188(6) 0.0028(6) C6 0.0564(8) 0.0550(8) 0.0390(7) 0.0010(7) 0.0120(6) -0.0027(6) C7 0.0446(7) 0.0473(7) 0.0393(7) 0.0003(6) 0.0093(5) 0.0029(6) C8 0.0598(9) 0.0606(10) 0.0657(10) 0.0036(8) 0.0253(8) 0.0117(8) C9 0.0853(13) 0.0702(12) 0.0649(11) 0.0240(10) 0.0351(10) 0.0030(9) C10 0.0386(6) 0.0401(6) 0.0415(7) -0.0016(5) 0.0114(5) -0.0035(5) C11 0.0389(7) 0.0479(7) 0.0430(7) 0.0001(5) 0.0103(5) -0.0056(6) C12 0.0427(7) 0.0658(10) 0.0534(9) -0.0115(7) 0.0158(6) -0.0064(7) C13 0.0454(7) 0.0546(8) 0.0471(8) -0.0037(6) 0.0177(6) 0.0006(6) C14 0.0498(8) 0.0685(10) 0.0472(8) -0.0018(7) 0.0127(6) 0.0106(7) C15 0.0404(7) 0.0459(7) 0.0430(7) -0.0018(5) 0.0091(5) 0.0000(6) C16 0.0683(11) 0.0610(10) 0.0694(11) 0.0047(8) 0.0330(9) -0.0015(8) C17 0.0622(10) 0.0769(12) 0.0690(11) -0.0026(9) 0.0310(9) 0.0138(9) C18 0.0448(7) 0.0417(7) 0.0372(6) -0.0036(5) 0.0084(5) 0.0008(5) C19 0.0505(8) 0.0429(7) 0.0425(7) -0.0035(6) 0.0134(6) -0.0003(6) C20 0.0681(10) 0.0440(8) 0.0411(7) -0.0040(7) 0.0145(7) -0.0023(6) C21 0.0731(10) 0.0480(8) 0.0435(8) -0.0183(7) 0.0123(7) -0.0027(6) C22 0.0557(9) 0.0583(9) 0.0449(8) -0.0180(7) 0.0109(6) 0.0022(7) C23 0.0480(7) 0.0492(8) 0.0441(7) -0.0060(6) 0.0116(6) 0.0012(6) C24 0.0798(12) 0.0570(10) 0.0780(13) 0.0076(9) 0.0324(10) -0.0091(9) #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C3 . 1.2923(18) ? O2 C7 . 1.2846(19) ? O3 C11 . 1.2969(19) ? O4 C15 . 1.2806(18) ? O5 N1 . 1.241(2) ? O6 N1 . 1.211(3) ? O7 C20 . 1.358(2) ? O7 C24 . 1.432(2) ? O8 C21 . 1.345(2) ? O8 H8 . 0.82 ? N1 C22 . 1.455(2) ? C1 C2 . 1.5204(18) ? C1 C10 . 1.5246(19) ? C1 C18 . 1.5328(18) ? C1 H1 . 0.98 ? C2 C3 . 1.395(2) ? C2 C7 . 1.412(2) ? C3 C4 . 1.509(2) ? C4 C5 . 1.530(2) ? C4 H4B . 0.97 ? C4 H4A . 0.97 ? C5 C8 . 1.525(2) ? C5 C9 . 1.530(2) ? C5 C6 . 1.533(2) ? C6 C7 . 1.503(2) ? C6 H6B . 0.97 ? C6 H6A . 0.97 ? C8 H8A . 0.96 ? C8 H8B . 0.96 ? C8 H8C . 0.96 ? C9 H9B . 0.96 ? C9 H9C . 0.96 ? C9 H9A . 0.96 ? C10 C11 . 1.3944(19) ? C10 C15 . 1.404(2) ? C11 C12 . 1.499(2) ? C12 C13 . 1.527(2) ? C12 H12B . 0.97 ? C12 H12A . 0.97 ? C13 C14 . 1.527(2) ? C13 C16 . 1.527(2) ? C13 C17 . 1.534(2) ? C14 C15 . 1.506(2) ? C14 H14A . 0.97 ? C14 H14B . 0.97 ? C16 H16B . 0.96 ? C16 H16C . 0.96 ? C16 H16A . 0.96 ? C17 H17C . 0.96 ? C17 H17B . 0.96 ? C17 H17A . 0.96 ? C18 C23 . 1.374(2) ? C18 C19 . 1.405(2) ? C19 C20 . 1.376(2) ? C19 H19 . 0.93 ? C20 C21 . 1.410(2) ? C21 C22 . 1.383(3) ? C22 C23 . 1.400(2) ? C23 H23 . 0.93 ? C24 H24C . 0.96 ? C24 H24A . 0.96 ? C24 H24B . 0.96 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C20 O7 C24 117.05(13) . . ? C21 O8 H8 109.5 . . ? O6 N1 O5 121.99(17) . . ? O6 N1 C22 119.83(16) . . ? O5 N1 C22 118.18(19) . . ? C2 C1 C10 115.24(11) . . ? C2 C1 C18 115.62(11) . . ? C10 C1 C18 113.20(11) . . ? C2 C1 H1 103.5 . . ? C10 C1 H1 103.5 . . ? C18 C1 H1 103.5 . . ? C3 C2 C7 117.92(13) . . ? C3 C2 C1 123.89(12) . . ? C7 C2 C1 118.00(12) . . ? O1 C3 C2 123.26(13) . . ? O1 C3 C4 115.56(13) . . ? C2 C3 C4 121.17(13) . . ? C3 C4 C5 113.33(12) . . ? C3 C4 H4B 108.9 . . ? C5 C4 H4B 108.9 . . ? C3 C4 H4A 108.9 . . ? C5 C4 H4A 108.9 . . ? H4B C4 H4A 107.7 . . ? C8 C5 C4 110.92(14) . . ? C8 C5 C9 108.74(14) . . ? C4 C5 C9 109.42(14) . . ? C8 C5 C6 111.06(14) . . ? C4 C5 C6 107.29(12) . . ? C9 C5 C6 109.39(15) . . ? C7 C6 C5 114.34(12) . . ? C7 C6 H6B 108.7 . . ? C5 C6 H6B 108.7 . . ? C7 C6 H6A 108.7 . . ? C5 C6 H6A 108.7 . . ? H6B C6 H6A 107.6 . . ? O2 C7 C2 122.65(13) . . ? O2 C7 C6 115.56(13) . . ? C2 C7 C6 121.78(13) . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C9 H9A 109.5 . . ? H9B C9 H9A 109.5 . . ? H9C C9 H9A 109.5 . . ? C11 C10 C15 118.53(13) . . ? C11 C10 C1 118.84(13) . . ? C15 C10 C1 122.63(12) . . ? O3 C11 C10 123.04(13) . . ? O3 C11 C12 115.41(13) . . ? C10 C11 C12 121.54(14) . . ? C11 C12 C13 113.15(13) . . ? C11 C12 H12B 108.9 . . ? C13 C12 H12B 108.9 . . ? C11 C12 H12A 108.9 . . ? C13 C12 H12A 108.9 . . ? H12B C12 H12A 107.8 . . ? C12 C13 C14 107.64(13) . . ? C12 C13 C16 109.54(15) . . ? C14 C13 C16 110.85(14) . . ? C12 C13 C17 109.47(14) . . ? C14 C13 C17 110.77(15) . . ? C16 C13 C17 108.55(14) . . ? C15 C14 C13 114.73(13) . . ? C15 C14 H14A 108.6 . . ? C13 C14 H14A 108.6 . . ? C15 C14 H14B 108.6 . . ? C13 C14 H14B 108.6 . . ? H14A C14 H14B 107.6 . . ? O4 C15 C10 122.27(13) . . ? O4 C15 C14 116.17(13) . . ? C10 C15 C14 121.56(13) . . ? C13 C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C16 H16A 109.5 . . ? H16B C16 H16A 109.5 . . ? H16C C16 H16A 109.5 . . ? C13 C17 H17C 109.5 . . ? C13 C17 H17B 109.5 . . ? H17C C17 H17B 109.5 . . ? C13 C17 H17A 109.5 . . ? H17C C17 H17A 109.5 . . ? H17B C17 H17A 109.5 . . ? C23 C18 C19 118.23(13) . . ? C23 C18 C1 124.14(13) . . ? C19 C18 C1 117.22(12) . . ? C20 C19 C18 122.08(14) . . ? C20 C19 H19 119 . . ? C18 C19 H19 119 . . ? O7 C20 C19 125.34(15) . . ? O7 C20 C21 114.50(14) . . ? C19 C20 C21 120.16(15) . . ? O8 C21 C22 126.09(16) . . ? O8 C21 C20 117.01(16) . . ? C22 C21 C20 116.89(14) . . ? C21 C22 C23 123.07(15) . . ? C21 C22 N1 120.16(15) . . ? C23 C22 N1 116.76(16) . . ? C18 C23 C22 119.49(14) . . ? C18 C23 H23 120.3 . . ? C22 C23 H23 120.3 . . ? O7 C24 H24C 109.5 . . ? O7 C24 H24A 109.5 . . ? H24C C24 H24A 109.5 . . ? O7 C24 H24B 109.5 . . ? H24C C24 H24B 109.5 . . ? H24A C24 H24B 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C10 C1 C2 C3 76.89(17) . . . . ? C18 C1 C2 C3 -58.27(18) . . . . ? C10 C1 C2 C7 -98.09(15) . . . . ? C18 C1 C2 C7 126.75(14) . . . . ? C7 C2 C3 O1 169.33(14) . . . . ? C1 C2 C3 O1 -5.7(2) . . . . ? C7 C2 C3 C4 -9.9(2) . . . . ? C1 C2 C3 C4 175.09(13) . . . . ? O1 C3 C4 C5 154.60(14) . . . . ? C2 C3 C4 C5 -26.1(2) . . . . ? C3 C4 C5 C8 -68.63(17) . . . . ? C3 C4 C5 C9 171.42(15) . . . . ? C3 C4 C5 C6 52.83(17) . . . . ? C8 C5 C6 C7 73.87(17) . . . . ? C4 C5 C6 C7 -47.51(18) . . . . ? C9 C5 C6 C7 -166.11(14) . . . . ? C3 C2 C7 O2 -163.24(14) . . . . ? C1 C2 C7 O2 12.0(2) . . . . ? C3 C2 C7 C6 15.8(2) . . . . ? C1 C2 C7 C6 -168.89(13) . . . . ? C5 C6 C7 O2 -166.02(14) . . . . ? C5 C6 C7 C2 14.9(2) . . . . ? C2 C1 C10 C11 89.74(15) . . . . ? C18 C1 C10 C11 -134.03(13) . . . . ? C2 C1 C10 C15 -90.90(15) . . . . ? C18 C1 C10 C15 45.33(18) . . . . ? C15 C10 C11 O3 174.64(13) . . . . ? C1 C10 C11 O3 -6.0(2) . . . . ? C15 C10 C11 C12 -4.1(2) . . . . ? C1 C10 C11 C12 175.27(13) . . . . ? O3 C11 C12 C13 152.04(14) . . . . ? C10 C11 C12 C13 -29.1(2) . . . . ? C11 C12 C13 C14 52.46(19) . . . . ? C11 C12 C13 C16 -68.15(18) . . . . ? C11 C12 C13 C17 172.94(14) . . . . ? C12 C13 C14 C15 -46.85(19) . . . . ? C16 C13 C14 C15 72.93(18) . . . . ? C17 C13 C14 C15 -166.50(15) . . . . ? C11 C10 C15 O4 -169.58(14) . . . . ? C1 C10 C15 O4 11.1(2) . . . . ? C11 C10 C15 C14 10.5(2) . . . . ? C1 C10 C15 C14 -168.87(14) . . . . ? C13 C14 C15 O4 -163.03(14) . . . . ? C13 C14 C15 C10 16.9(2) . . . . ? C2 C1 C18 C23 -5.8(2) . . . . ? C10 C1 C18 C23 -141.86(14) . . . . ? C2 C1 C18 C19 -178.29(12) . . . . ? C10 C1 C18 C19 45.66(17) . . . . ? C23 C18 C19 C20 -1.0(2) . . . . ? C1 C18 C19 C20 171.97(14) . . . . ? C24 O7 C20 C19 -6.7(3) . . . . ? C24 O7 C20 C21 173.34(17) . . . . ? C18 C19 C20 O7 178.73(15) . . . . ? C18 C19 C20 C21 -1.4(2) . . . . ? O7 C20 C21 O8 1.9(2) . . . . ? C19 C20 C21 O8 -178.05(17) . . . . ? O7 C20 C21 C22 -176.94(15) . . . . ? C19 C20 C21 C22 3.1(2) . . . . ? O8 C21 C22 C23 178.54(18) . . . . ? C20 C21 C22 C23 -2.8(3) . . . . ? O8 C21 C22 N1 -2.2(3) . . . . ? C20 C21 C22 N1 176.47(16) . . . . ? O6 N1 C22 C21 -170.7(2) . . . . ? O5 N1 C22 C21 9.2(3) . . . . ? O6 N1 C22 C23 8.6(3) . . . . ? O5 N1 C22 C23 -171.5(2) . . . . ? C19 C18 C23 C22 1.4(2) . . . . ? C1 C18 C23 C22 -171.02(14) . . . . ? C21 C22 C23 C18 0.5(3) . . . . ? N1 C22 C23 C18 -178.75(15) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C12 H12B O1 0.97 2.53 3.4802(19) 165.3 1_655 yes O8 H8 O5 0.82 1.89 2.578(3) 141.3 . yes O8 H8 N1 0.82 2.5 2.911(3) 112.5 . yes C12 H12B O1 0.97 2.53 3.4802(19) 165.3 1_655 yes _iucr_refine_instructions_details ; TITL elma-23 in P-1 shelx.res created by SHELXL-2017/1 at 11:39:26 on 10-Mar-2020 CELL 1.54184 8.9958 9.3891 13.9171 98.814 99.380 90.925 ZERR 5.00 0.0003 0.0004 0.0006 0.004 0.003 0.003 LATT 1 SFAC C H N O UNIT 48 54 2 16 MERG 2 OMIT -4.00 180.00 OMIT 22 7 -14 OMIT 6 5 -8 OMIT 14 10 -19 OMIT 26 5 7 EQIV $1 x+1, y, z HTAB C12 O1_$1 HTAB O8 O5 HTAB O8 N1 HTAB C12 O1_$1 FMAP 2 PLAN 20 ACTA BOND $H CONF L.S. 10 WGHT 0.082500 0.204000 FVAR 17.62519 MOLE 1 O1 4 0.255290 0.718962 0.749620 11.00000 0.04332 0.07609 = 0.04222 0.00573 0.00577 0.00565 O2 4 0.663576 0.724234 1.007218 11.00000 0.04650 0.07565 = 0.03970 -0.00105 0.00412 0.00304 O3 4 0.840558 0.709432 0.869541 11.00000 0.04132 0.07328 = 0.04743 -0.00432 0.00480 -0.00438 O4 4 0.420601 0.638583 0.615213 11.00000 0.04211 0.07361 = 0.04518 0.00484 0.00571 -0.00461 O5 4 0.064764 0.094899 0.740639 11.00000 0.10468 0.08727 = 0.13116 -0.01773 0.05171 -0.05440 O6 4 0.036480 0.316186 0.798123 11.00000 0.07205 0.09662 = 0.14332 -0.00764 0.05470 -0.02149 O7 4 0.546354 0.102786 0.614041 11.00000 0.09480 0.04500 = 0.07295 -0.01144 0.03748 -0.00532 O8 4 0.290759 0.021038 0.654208 11.00000 0.11248 0.05546 = 0.07898 -0.01619 0.03492 -0.03514 AFIX 147 H8 2 0.210180 0.004195 0.671426 11.00000 -1.50000 AFIX 0 N1 3 0.111396 0.222721 0.762448 11.00000 0.06797 0.07909 = 0.07179 -0.00143 0.02236 -0.03103 C1 1 0.542244 0.584240 0.813764 11.00000 0.03710 0.04246 = 0.03634 -0.00025 0.00621 -0.00015 AFIX 13 H1 2 0.623170 0.554531 0.861838 11.00000 -1.20000 AFIX 0 C2 1 0.455317 0.687683 0.876804 11.00000 0.04026 0.04064 = 0.03936 0.00000 0.01054 -0.00117 C3 1 0.317168 0.742240 0.841464 11.00000 0.04086 0.04891 = 0.04088 0.00392 0.00986 -0.00055 C4 1 0.230800 0.835200 0.909803 11.00000 0.04855 0.05537 = 0.05049 0.00722 0.01450 0.01192 AFIX 23 H4B 2 0.123652 0.817575 0.885824 11.00000 -1.20000 H4A 2 0.254874 0.935833 0.908320 11.00000 -1.20000 AFIX 0 C5 1 0.265381 0.807396 1.016509 11.00000 0.05260 0.04974 = 0.04589 0.00281 0.01880 0.00901 C6 1 0.437072 0.820919 1.048015 11.00000 0.05644 0.05504 = 0.03903 -0.00273 0.01196 0.00101 AFIX 23 H6B 2 0.468644 0.922188 1.058815 11.00000 -1.20000 H6A 2 0.462948 0.785704 1.110360 11.00000 -1.20000 AFIX 0 C7 1 0.523722 0.740202 0.974849 11.00000 0.04461 0.04734 = 0.03925 0.00290 0.00926 0.00032 C8 1 0.203998 0.658476 1.025457 11.00000 0.05985 0.06055 = 0.06572 0.01171 0.02531 0.00357 AFIX 33 H8A 2 0.226945 0.643408 1.092880 11.00000 -1.50000 H8B 2 0.096685 0.652255 1.004498 11.00000 -1.50000 H8C 2 0.249729 0.586033 0.984623 11.00000 -1.50000 AFIX 0 C9 1 0.192105 0.921285 1.082526 11.00000 0.08535 0.07017 = 0.06490 0.00296 0.03508 0.02403 AFIX 33 H9B 2 0.229946 1.015571 1.077481 11.00000 -1.50000 H9C 2 0.084743 0.914522 1.061806 11.00000 -1.50000 H9A 2 0.215652 0.905217 1.149711 11.00000 -1.50000 AFIX 0 C10 1 0.626577 0.652859 0.744753 11.00000 0.03861 0.04006 = 0.04146 -0.00352 0.01136 -0.00160 C11 1 0.774719 0.705197 0.778964 11.00000 0.03888 0.04794 = 0.04298 -0.00558 0.01032 0.00012 C12 1 0.867925 0.763600 0.712640 11.00000 0.04269 0.06579 = 0.05345 -0.00642 0.01580 -0.01153 AFIX 23 H12B 2 0.973294 0.747361 0.734853 11.00000 -1.20000 H12A 2 0.856642 0.866943 0.717944 11.00000 -1.20000 AFIX 0 C13 1 0.824457 0.694972 0.604648 11.00000 0.04538 0.05458 = 0.04709 0.00063 0.01765 -0.00368 C14 1 0.654632 0.707620 0.575288 11.00000 0.04977 0.06849 = 0.04724 0.01055 0.01270 -0.00177 AFIX 23 H14A 2 0.634827 0.806764 0.567353 11.00000 -1.20000 H14B 2 0.621924 0.647860 0.511761 11.00000 -1.20000 AFIX 0 C15 1 0.561569 0.664291 0.647590 11.00000 0.04040 0.04587 = 0.04302 0.00000 0.00909 -0.00180 C16 1 0.866619 0.537054 0.592496 11.00000 0.06830 0.06097 = 0.06941 -0.00148 0.03295 0.00467 AFIX 33 H16B 2 0.839240 0.494002 0.524565 11.00000 -1.50000 H16C 2 0.973318 0.531495 0.612799 11.00000 -1.50000 H16A 2 0.813797 0.486415 0.632486 11.00000 -1.50000 AFIX 0 C17 1 0.911169 0.773953 0.540923 11.00000 0.06219 0.07689 = 0.06896 0.01377 0.03101 -0.00262 AFIX 33 H17C 2 0.883834 0.730795 0.473011 11.00000 -1.50000 H17B 2 0.886372 0.873669 0.548267 11.00000 -1.50000 H17A 2 1.017565 0.766822 0.561611 11.00000 -1.50000 AFIX 0 C18 1 0.457940 0.441762 0.764688 11.00000 0.04481 0.04166 = 0.03717 0.00082 0.00837 -0.00361 C19 1 0.536207 0.341782 0.708071 11.00000 0.05054 0.04289 = 0.04252 -0.00032 0.01337 -0.00346 AFIX 43 H19 2 0.629937 0.369489 0.695425 11.00000 -1.20000 AFIX 0 C20 1 0.478568 0.204104 0.670716 11.00000 0.06807 0.04399 = 0.04112 -0.00226 0.01446 -0.00400 C21 1 0.338169 0.158209 0.690516 11.00000 0.07306 0.04801 = 0.04350 -0.00271 0.01228 -0.01825 C22 1 0.260828 0.259357 0.743892 11.00000 0.05572 0.05831 = 0.04491 0.00223 0.01090 -0.01804 C23 1 0.318576 0.399840 0.781440 11.00000 0.04796 0.04921 = 0.04406 0.00116 0.01161 -0.00597 AFIX 43 H23 2 0.263045 0.464270 0.817435 11.00000 -1.20000 AFIX 0 C24 1 0.680879 0.147706 0.582452 11.00000 0.07984 0.05696 = 0.07797 -0.00905 0.03236 0.00756 AFIX 33 H24C 2 0.718249 0.067435 0.543180 11.00000 -1.50000 H24A 2 0.658843 0.223582 0.543906 11.00000 -1.50000 H24B 2 0.755756 0.182226 0.639087 11.00000 -1.50000 AFIX 0 HKLF 4 REM elma-23 in P-1 REM R1 = 0.0488 for 4108 Fo > 4sig(Fo) and 0.0545 for all 4692 data REM 299 parameters refined using 0 restraints END WGHT 0.0823 0.2056 REM Highest difference peak 0.338, deepest hole -0.168, 1-sigma level 0.037 Q1 1 0.7772 0.6995 0.9196 11.00000 0.05 0.34 Q2 1 0.3215 0.6776 0.7057 11.00000 0.05 0.32 Q3 1 0.2361 0.8411 0.7458 11.00000 0.05 0.24 Q4 1 0.7081 0.6304 0.7473 11.00000 0.05 0.21 Q5 1 0.4682 0.6593 0.9334 11.00000 0.05 0.21 Q6 1 0.7786 0.5819 0.8277 11.00000 0.05 0.21 Q7 1 0.5791 0.6774 0.7031 11.00000 0.05 0.20 Q8 1 0.4142 0.7792 0.6095 11.00000 0.05 0.18 Q9 1 0.4913 0.6429 0.8417 11.00000 0.05 0.18 Q10 1 0.5987 0.6005 0.9591 11.00000 0.05 0.17 Q11 1 0.4188 0.7335 0.8580 11.00000 0.05 0.17 Q12 1 0.3146 0.2066 0.7332 11.00000 0.05 0.16 Q13 1 0.6042 0.6392 0.7663 11.00000 0.05 0.16 Q14 1 0.4870 0.5035 0.7846 11.00000 0.05 0.16 Q15 1 0.6733 0.8260 0.6034 11.00000 0.05 0.16 Q16 1 0.3983 0.4126 0.7792 11.00000 0.05 0.16 Q17 1 0.2830 0.3153 0.7618 11.00000 0.05 0.16 Q18 1 0.4502 0.7617 1.0154 11.00000 0.05 0.15 Q19 1 0.2959 0.5731 1.0187 11.00000 0.05 0.15 Q20 1 0.6636 0.6950 0.7585 11.00000 0.05 0.15 ; _iucr_refine_reflections_details ; 0 0 1 55116.0 606.028 3 0 0 4 159375. 2193.01 5 0 0 4 162177. 2146.54 3 0 0 5 472501. 4306.19 5 0 0 6 246959. 3507.81 5 0 0 -6 258003. 2324.23 1 0 0 7 39517.2 1564.24 5 0 0 8 292044. 4639.34 5 0 0 9 19369.9 1308.10 5 0 0 10-375.312 252.884 5 0 0 11 5482.38 812.033 5 0 0 -11 6145.75 458.198 19 0 0 -12 4641.70 459.558 15 0 0 -12 5150.83 440.963 19 0 0 -13 4635.36 449.166 15 0 0 -13 3602.53 382.951 19 0 0 -14 3615.08 352.608 19 0 0 -14 3997.94 401.246 15 0 0 -15 124.587 125.312 19 0 0 -15 154.335 107.920 15 0 0 -16 91.5567 90.0111 19 0 0 -16 213.794 89.9853 15 0 1 -17 1558.50 157.453 22 0 1 -16 461.995 130.363 19 0 1 -16 485.408 126.039 15 0 1 -15 28.8832 101.320 15 0 1 -15 445.979 160.546 19 0 1 -14 1652.17 273.684 15 0 1 -14 1767.10 283.370 19 0 1 -13 1685.71 279.112 19 0 1 -12 7031.28 527.327 19 0 1 -11 1314.22 256.572 19 0 -1 11 2154.56 486.408 5 0 -1 10 38268.1 1919.36 5 0 -1 9 19861.5 1288.85 5 0 -1 8 13792.4 999.004 5 0 -1 7 297609. 4162.50 5 0 -1 7 300186. 4077.17 3 0 -1 6 194201. 2993.22 3 0 -1 6 194181. 3027.16 5 0 -1 4 925438. 5320.06 3 0 1 -1 39559.9 611.405 4 0 1 0 127081. 1087.54 4 0 1 1 79618.6 966.985 4 0 1 1 82608.0 1042.40 5 0 1 2 70728.6 1161.48 5 0 1 3 22523.5 770.316 5 0 1 4 88982.2 1764.05 5 0 1 5 62018.3 1670.27 5 0 1 6 180483. 3160.78 5 0 1 7 109924. 2728.07 5 0 -1 -7 116726. 2087.09 1 0 1 8 56335.4 2145.34 5 0 1 9 25007.9 1556.48 5 0 -1 -10 2141.79 308.550 15 0 1 10 2000.81 493.289 5 0 1 11 7919.62 987.963 5 0 -1 -11 7976.14 589.646 15 0 -1 -11 7218.23 476.077 19 0 -1 -12 1020.54 248.894 15 0 -1 -12 1097.54 214.549 10 0 -1 -13 2797.78 322.505 19 0 -1 -13 2098.71 302.914 15 0 -1 -14 3027.68 329.750 15 0 -1 -15 4.89702 84.7445 15 0 -1 -16 725.008 137.297 22 0 -1 -16 511.185 97.6193 15 0 2 -17 1707.96 166.687 19 0 2 -16 2455.48 245.896 15 0 2 -16 2216.36 251.771 19 0 2 -15 11638.6 623.810 15 0 2 -15 11301.7 612.355 19 0 2 -14 15930.2 779.261 19 0 2 -13 7074.05 547.885 19 0 2 -12 1104.72 238.948 19 0 2 -11 9556.85 580.283 20 0 -2 11 8980.31 999.651 5 0 2 -11 10379.1 615.542 19 0 -2 10 7586.60 853.570 5 0 -2 9 93567.7 2742.59 3 0 -2 9 92634.0 2764.92 5 0 -2 8 327961. 4810.12 3 0 -2 8 317044. 4715.54 5 0 -2 7 62091.0 1950.01 3 0 -2 7 56965.7 1834.61 5 0 -2 6 51155.2 1581.79 5 0 -2 6 52545.8 1664.66 3 0 -2 5 19459.7 932.003 3 0 -2 5 18992.1 865.147 5 0 -2 4 508283. 4097.24 5 0 -2 4 513277. 4302.31 3 0 2 -2 669608. 3602.99 4 0 2 1 372093. 2847.81 4 0 2 2 491320. 3586.23 4 0 2 3 304682. 3319.12 5 0 2 3 297004. 3099.94 4 0 2 4 382958. 4142.43 5 0 2 5 89288.1 2210.63 5 0 2 6 70747.5 2173.43 5 0 -2 -7 734513. 6163.58 1 0 2 7 700507. 7491.10 5 0 2 8 5580.27 728.664 5 0 -2 -8 5518.84 553.365 1 0 2 9 358.619 281.700 5 0 2 9 288.417 225.644 4 0 2 10 981.998 374.196 4 0 -2 -10 1124.59 246.742 15 0 2 10 1095.21 395.791 5 0 -2 -10 973.040 196.496 10 0 -2 -11 327.715 154.118 10 0 -2 -11 204.244 139.146 15 0 -2 -12 1854.00 288.494 15 0 -2 -13 2536.55 324.355 15 0 -2 -14 6808.29 459.481 15 0 -2 -14 6365.25 502.135 22 0 -2 -15 16534.2 681.668 22 0 -2 -15 17102.8 583.004 15 0 -2 -16 124.559 69.0665 22 0 3 -17 2448.54 199.657 19 0 3 -16 3770.18 319.316 19 0 3 -16 3965.47 302.698 15 0 3 -15 1550.47 254.311 19 0 3 -14 185.818 168.319 19 0 3 -13 1119.22 257.368 19 0 -3 13 1198.46 248.657 26 0 -3 12 983.402 234.578 26 0 3 -12 1172.98 241.895 19 0 3 -12 1483.69 248.470 20 0 -3 11 2188.17 318.849 26 0 -3 11 2070.99 475.974 5 0 3 -11 2299.58 312.134 19 0 3 -11 2095.07 278.100 20 0 3 -10 15452.4 713.491 19 0 -3 10 13676.9 1132.05 5 0 -3 10 15528.1 794.816 8 0 -3 10 14365.3 1184.09 3 0 -3 9 6275.06 762.271 3 0 -3 9 6062.55 711.817 5 0 -3 8 119358. 3101.57 3 0 -3 8 112379. 2849.26 5 0 -3 7 36375.2 1629.97 3 0 -3 7 38731.6 1545.53 5 0 -3 6 74350.7 2174.62 3 0 -3 6 73829.8 1976.17 5 0 -3 5 251.160 155.510 3 0 -3 5-10.1669 69.3808 5 0 -3 4 964.003 233.584 3 0 -3 4 1018.60 214.202 5 0 -3 3 20474.3 559.814 1 0 -3 3 22082.5 987.240 3 0 3 -2 238875. 2520.65 4 0 3 -1 465954. 3435.17 4 0 3 0 502966. 3780.97 4 0 3 1 814739. 5159.99 4 0 3 2 171777. 2538.05 4 0 3 3 17607.5 875.750 4 0 3 4 12323.3 799.497 4 0 3 5 123546. 2757.99 4 0 3 6 2541.82 449.278 4 0 3 7 55377.7 2189.55 4 0 -3 -7 54412.8 1921.87 1 0 -3 -8 125031. 3041.89 1 0 3 8 121531. 3478.27 4 0 -3 -9 18228.8 825.213 15 0 3 9 16332.8 1344.74 4 0 -3 -9 18257.2 783.681 10 0 -3 -10 98.0823 120.921 10 0 -3 -10 157.847 164.461 15 0 3 10 336.500 234.285 4 0 -3 -11 5794.08 457.923 10 0 -3 -11 5262.99 477.145 15 0 -3 -12 27862.1 1161.01 22 0 -3 -12 26999.6 1019.43 15 0 -3 -13 20230.8 814.711 15 0 -3 -13 20643.0 932.636 22 0 -3 -14 17343.5 639.737 15 0 -3 -14 16652.1 740.301 22 0 -3 -15 59.7232 30.3588 15 0 -3 -15 13236.7 539.108 22 0 4 -16 2109.27 219.211 15 0 4 -16 2267.88 243.077 19 0 4 -15 305.950 149.900 19 0 -4 14 868.962 201.298 26 0 4 -14 1086.07 244.265 19 0 4 -13 680.688 202.903 19 0 -4 13 549.565 214.024 26 0 4 -12 80.3094 145.580 19 0 -4 12 4.15214 141.597 26 0 4 -12 255.925 145.540 20 0 -4 11 8039.70 634.972 8 0 4 -11 8032.06 571.985 36 0 4 -11 8805.61 576.206 19 0 4 -11 7487.24 518.345 20 0 4 -10 17584.9 801.125 36 0 -4 10 19149.6 939.468 8 0 4 -10 18788.9 783.156 19 0 4 -10 18686.9 783.297 20 0 -4 10 17256.7 1265.82 5 0 -4 10 18096.0 1400.16 3 0 -4 9 190742. 4425.99 3 0 -4 9 180017. 3886.22 5 0 -4 8 9691.46 856.679 5 0 -4 8 10391.5 1019.04 3 0 -4 7 1821.97 346.864 5 0 -4 7 1039.25 353.894 3 0 -4 6 52858.2 2036.65 3 0 -4 6 52138.1 1758.14 5 0 -4 5 155.800 91.6276 5 0 -4 5 211.061 152.463 3 0 -4 4 70986.1 1846.67 5 0 -4 4 70475.9 2126.04 3 0 -4 3 43954.4 1079.59 1 0 -4 3 43751.5 1623.58 3 0 4 -2 624.524 167.761 4 0 4 -1 281303. 3130.60 4 0 4 0 26679.1 1006.70 4 0 4 1 40568.3 1338.90 4 0 4 2 9925.51 708.199 4 0 4 3 566.982 192.388 4 0 4 4 66638.8 2090.01 4 0 4 5 3516.91 515.284 4 0 4 6 21404.6 1361.08 4 0 -4 -6 20797.6 1271.15 1 0 -4 -7 117421. 3151.29 1 0 4 7 116297. 3371.58 4 0 -4 -8 14925.0 804.612 22 0 -4 -8 15073.3 1166.57 1 0 4 8 14584.1 1272.60 4 0 -4 -8 15386.6 745.139 15 0 -4 -8 14484.2 704.390 10 0 4 9 1899.55 466.819 4 0 -4 -9 2566.49 323.562 10 0 -4 -9 1972.72 300.905 15 0 -4 -9 2079.39 338.149 22 0 -4 -10 219623. 3306.71 22 0 -4 -10 220985. 2959.46 15 0 -4 -10 224872. 2844.36 10 0 -4 -11 1950.45 333.506 22 0 -4 -11 2172.30 316.796 15 0 -4 -11 1780.82 266.585 10 0 -4 -12 50775.1 1484.03 22 0 -4 -12 49918.4 1294.96 15 0 -4 -13-57.5235 129.916 22 0 -4 -13-3.66519 97.0330 15 0 -4 -14 2475.61 263.905 22 0 -4 -14 178.025 65.4628 15 0 -4 -15 3169.68 210.227 22 0 5 -16 3078.10 239.871 19 0 5 -16 2815.02 225.954 15 0 5 -15 204.957 120.366 19 0 5 -15 310.065 99.3082 29 0 -5 15 194.297 112.319 26 0 5 -14 799.765 197.188 19 0 -5 14 959.972 210.113 26 0 5 -13 882.894 227.585 19 0 -5 13 765.975 231.582 26 0 -5 12 446.377 203.242 8 0 -5 12 271.455 168.611 26 0 5 -12 238.978 157.878 36 0 5 -12 433.535 180.086 19 0 5 -11 24441.4 1010.81 36 0 -5 11 25176.9 1138.40 8 0 5 -11 25127.9 938.078 19 0 5 -10 3805.79 368.104 19 0 -5 10 3218.68 414.491 8 0 -5 10 4072.15 390.512 27 0 5 -10 3676.96 410.734 36 0 -5 10 4592.87 743.996 3 0 5 -9 5029.74 453.495 36 0 -5 9 4998.74 497.528 8 0 -5 9 5660.99 846.099 3 0 5 -9 5003.91 395.728 19 0 -5 9 4077.09 378.202 27 0 -5 8 5489.80 827.041 3 0 -5 7 28028.6 1722.76 3 0 -5 7 30291.9 1468.51 5 0 -5 6 14050.6 1166.95 3 0 -5 6 14548.1 984.437 5 0 -5 5 3261.38 463.806 5 0 -5 5 3062.71 546.640 3 0 -5 4 3923.61 584.619 3 0 -5 4 3638.71 469.981 5 0 -5 3 58245.5 2156.63 3 0 -5 3 63395.5 1561.25 1 0 5 -2 4972.49 474.433 4 0 -5 2 5412.11 489.584 1 0 5 -1 1276.45 257.359 4 0 5 0 148107. 2630.93 4 0 5 1 1402.11 277.631 4 0 5 2 1867.98 334.056 4 0 5 3 2356.35 398.910 4 0 5 4 36237.5 1683.21 4 0 5 5 30227.8 1631.94 4 0 -5 -5 31071.9 1645.16 1 0 -5 -6 141378. 3637.80 1 0 -5 -6 145991. 2363.55 22 0 5 6 143008. 3724.25 4 0 -5 -7 244473. 3235.51 22 0 -5 -7 237517. 2898.85 10 0 5 7 234822. 4962.68 4 0 -5 -7 235780. 2918.60 15 0 -5 -8 325741. 3459.14 10 0 -5 -8 325762. 3545.45 15 0 -5 -8 330898. 3926.44 22 0 -5 -9 48970.1 1394.74 15 0 -5 -9 50240.7 1569.38 22 0 -5 -9 51084.1 1379.70 10 0 -5 -10 11337.7 662.408 15 0 -5 -10 12464.3 777.264 22 0 -5 -11 11351.1 712.615 22 0 -5 -11 10662.6 598.726 15 0 -5 -12 515.874 178.452 22 0 -5 -12 914.243 174.201 15 0 -5 -13 961.446 179.102 22 0 -5 -13 300.929 78.3163 15 0 -5 -14 1283.00 150.647 22 0 -6 15 1522.65 194.181 26 0 6 -15 1497.51 175.792 19 0 6 -14 3300.65 295.420 19 0 -6 14 3723.51 367.382 26 0 -6 13 5039.40 483.385 26 0 6 -13 5398.62 405.245 19 0 6 -12 2548.78 346.587 36 0 -6 12 2348.20 373.355 26 0 -6 12 2431.47 365.780 8 0 6 -12 2226.06 280.298 19 0 -6 11 719.318 223.954 8 0 6 -11 762.144 224.489 36 0 6 -11 836.498 200.434 19 0 -6 11 670.349 202.381 27 0 -6 10 21852.9 1084.78 8 0 6 -10 20747.3 947.928 36 0 -6 10 19675.1 885.429 27 0 -6 9 30.4208 125.358 27 0 -6 9 63.1756 166.827 8 0 6 -9 181.017 141.025 36 0 -6 8 3506.28 706.322 3 0 -6 8 2334.99 371.617 15 0 6 -8 2350.83 317.270 36 0 -6 8 2982.63 357.362 27 0 6 -7 1489.48 264.174 36 0 -6 7 613.119 345.073 3 0 -6 7 1213.52 260.461 15 0 -6 7 1420.97 243.350 27 0 -6 6 6927.18 889.873 3 0 -6 5 14702.2 1270.68 3 0 -6 4 102567. 3246.54 3 0 -6 3 47019.3 2153.28 3 0 6 -2 1362.66 269.694 4 0 -6 2-62.4254 131.110 1 0 -6 1 116899. 2705.91 1 0 -6 0 1425.41 325.923 1 0 -6 -1 10672.4 914.370 1 0 -6 -2 53965.8 2119.11 1 0 -6 -3 109382. 3133.95 1 0 -6 -4 30545.0 1078.59 22 0 -6 -4 31251.3 1736.23 1 0 -6 -5 27917.3 1697.18 1 0 -6 -5 27062.2 984.355 15 0 -6 -5 27026.3 1059.29 22 0 -6 -6 3043.13 357.246 15 0 -6 -6 3360.27 598.343 1 0 -6 -6 3393.21 411.034 22 0 -6 -7 84.5046 156.325 22 0 -6 -7 231.476 172.192 15 0 -6 -8 10849.9 657.491 15 0 -6 -8 10919.5 731.902 22 0 -6 -9 5396.63 521.248 22 0 -6 -9 5437.65 463.581 15 0 -6 -10 42319.2 1337.94 22 0 -6 -10 39374.0 1120.03 15 0 -6 -11 4904.50 357.758 15 0 -6 -11 5132.75 434.889 22 0 -6 -12 2660.02 271.974 22 0 -6 -12 80.9874 43.5936 15 0 -6 -13 3898.54 253.984 22 0 -7 15 9.93629 58.1362 26 0 -7 14 1009.19 188.118 26 0 -7 13 962.901 216.515 26 0 -7 12 531.056 207.351 8 0 -7 12 628.307 204.534 26 0 7 -12 742.432 204.557 36 0 -7 11 8582.94 575.350 27 0 7 -11 9388.84 629.814 36 0 -7 11 8512.91 650.188 8 0 7 -10-44.0197 141.859 36 0 -7 10 323.767 176.806 27 0 -7 10-123.211 159.380 8 0 7 -9 3229.37 390.659 36 0 -7 9 3288.99 388.598 27 0 -7 8 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125.422 15 1 -8 -8 62.1084 104.065 22 1 -8 -7 571.490 179.867 15 1 -8 -7 477.192 168.187 22 1 -8 -6 417.998 180.622 22 1 -8 -6 578.591 186.796 15 1 -8 -5 5845.85 516.835 22 1 -8 -5 5367.81 485.854 15 1 -8 -4 16.9721 132.085 22 1 -8 -4 39.5377 135.175 15 1 -8 -3 3318.85 400.794 15 1 -8 -3 3191.14 396.765 22 1 -8 -2 4191.21 449.381 22 1 -8 -2 3979.57 433.447 15 1 -8 -1 473.519 185.102 22 1 -8 -1 575.416 193.969 15 1 -8 0 12762.7 781.696 22 1 -8 0 13146.2 764.479 15 1 -8 1 32643.5 1214.47 15 1 -8 1 32595.8 1255.37 22 1 -8 2 2156.38 354.927 22 1 -8 2 2112.45 338.480 15 1 -8 2 2014.61 265.674 27 1 -8 3 2256.60 285.709 27 -1 8 -3 2086.76 279.128 36 1 -8 3 1884.19 335.435 15 -1 8 -4 907.341 215.701 36 1 -8 4 1050.79 264.748 15 1 -8 4 1007.47 204.016 27 -1 8 -5-122.727 117.266 36 1 -8 5 117.111 130.524 15 1 -8 6 49000.7 1386.60 27 1 -8 6 47909.2 1607.82 15 -1 8 -6 44883.8 1332.51 36 1 -8 7 5139.70 474.163 27 -1 8 -7 4723.09 458.850 36 1 -8 7 5445.59 562.808 15 1 -8 8 2043.18 311.722 27 1 -8 8 2161.70 359.916 15 -1 8 -8 1672.19 299.696 36 1 -8 9 44318.6 1494.81 8 -1 8 -9 41592.1 1298.10 36 1 -8 9 43568.7 1286.35 27 1 -8 10 3759.11 437.457 8 -1 8 -10 3682.87 395.856 36 1 -8 10 3884.72 384.535 27 1 -8 11 8278.70 583.960 8 -1 8 -11 8171.56 537.432 36 1 -8 11 7034.71 468.703 27 1 -8 12 5172.92 420.639 8 1 -8 12 5803.07 434.674 26 1 -8 13 102.163 91.4043 26 1 -7 -12 353.174 88.7041 22 1 -7 -11 153.186 87.6649 15 1 -7 -11 162.863 94.8714 22 1 -7 -10 254.724 128.828 22 1 -7 -10 360.540 128.327 15 1 -7 -9 15601.9 782.989 22 1 -7 -9 14506.9 715.521 15 1 -7 -8 649.771 190.976 15 1 -7 -8 890.682 223.081 22 1 -7 -7 43074.2 1389.59 22 1 -7 -7 43021.2 1329.86 15 1 -7 -6 2744.29 352.266 15 1 -7 -6 3444.24 410.313 22 1 -7 -5 34657.5 1209.09 15 1 -7 -5 35178.5 1258.49 22 1 -7 -4 359371. 3962.53 22 1 -7 -4 368313. 3862.03 15 1 -7 -3 39673.1 1996.71 1 1 -7 -3 38635.1 1278.56 22 1 -7 -3 39525.0 1250.63 15 1 -7 -2 29612.3 1069.72 15 1 -7 -2 29972.0 1118.41 22 1 -7 -1 142867. 2414.73 22 1 -7 -1 144899. 2332.27 15 1 -7 0 1981.89 302.650 22 1 -7 0 1801.07 274.077 15 1 -7 0 2023.18 404.422 1 1 -7 1 30377.6 1087.58 15 1 -7 1 30947.8 1141.77 22 1 -7 1 33450.8 1562.12 1 1 -7 2 1201.97 235.984 15 1 -7 2 1560.45 277.854 22 1 -7 3 2417.62 337.019 15 1 -7 3 2755.82 303.337 27 1 -7 3 3083.30 595.709 3 1 -7 4 7355.11 918.887 3 1 -7 4 6374.70 465.809 27 1 -7 4 6008.69 539.593 15 -1 7 -4 5944.25 449.718 36 1 -7 5 12848.0 1259.63 3 -1 7 -5 12838.7 686.303 36 1 -7 5 14264.6 842.652 15 1 -7 5 15512.8 740.190 27 -1 7 -6 1746.61 273.681 36 1 -7 6 1840.26 473.306 3 1 -7 6 1989.74 294.126 27 1 -7 6 1566.36 326.322 15 1 -7 7 5861.11 496.284 27 -1 7 -7 5656.53 502.464 36 1 -7 7 5308.98 563.042 15 1 -7 8 4685.32 539.392 15 1 -7 8 4343.97 431.626 27 -1 7 -8 4169.39 439.188 36 1 -7 9 5062.40 559.487 8 1 -7 9 4474.25 431.607 27 -1 7 -9 4276.30 453.078 36 -1 7 -10 2929.82 383.247 36 1 -7 10 2961.84 353.831 27 1 -7 10 2893.40 413.466 8 -1 7 -11 6165.44 453.131 20 -1 7 -11 5924.67 505.733 36 1 -7 11 5520.39 449.326 27 1 -7 11 6019.36 556.796 8 -1 7 -12 949.526 171.963 20 1 -7 12 923.130 225.627 8 1 -7 13 15609.2 713.505 26 1 -7 14 3634.23 291.251 26 1 -6 -13 3382.83 240.544 22 1 -6 -13 2608.79 179.853 15 1 -6 -12 112.351 103.881 22 1 -6 -12 55.5681 83.9279 15 1 -6 -11 480.013 160.452 22 1 -6 -11 577.711 169.457 15 1 -6 -10 178.064 141.226 15 1 -6 -10 6.39503 122.802 22 1 -6 -9 26236.0 1047.22 15 1 -6 -9 26561.5 1098.63 22 1 -6 -8 21617.3 1012.19 22 1 -6 -8 21601.6 963.305 15 1 -6 -7 182704. 2781.39 15 1 -6 -7 182212. 2877.60 22 1 -6 -6 84155.5 1837.42 15 1 -6 -6 85288.1 1926.96 22 1 -6 -5 118342. 2175.97 22 1 -6 -5 117664. 2098.06 15 -1 6 5 114029. 3426.09 4 1 -6 -4 54640.4 1421.29 22 1 -6 -4 54198.8 1372.15 15 -1 6 4 50161.0 2194.30 4 -1 6 3 76937.3 2607.04 4 -1 6 2 35280.2 1686.00 4 -1 6 1 18255.5 1167.65 4 -1 6 0 76376.0 2304.41 4 -1 6 -1 15384.8 1027.11 4 -1 6 -2 263.234 178.802 4 1 -6 3 6174.98 788.438 3 1 -6 4 90747.7 3039.84 3 1 -6 4 88531.8 2730.27 5 1 -6 5 1002.47 325.860 5 1 -6 5 1339.52 387.632 3 1 -6 6 42283.7 2162.52 3 1 -6 6 44510.4 2007.93 5 1 -6 7 11402.3 640.328 27 1 -6 7 10349.8 725.018 15 1 -6 7 10462.0 1090.95 3 -1 6 -7 10011.7 620.344 36 1 -6 7 9915.03 935.120 5 1 -6 8 36571.3 1393.04 15 -1 6 -8 37340.6 1231.52 36 1 -6 8 34181.1 2016.11 3 1 -6 9 40739.1 1242.14 27 -1 6 -9 40922.9 1335.48 36 1 -6 9 40421.3 1501.51 8 -1 6 -10 7505.88 587.411 36 1 -6 10 6855.17 517.325 27 1 -6 10 6959.65 635.826 8 1 -6 11 5296.36 549.181 8 -1 6 -11 5523.99 431.351 19 -1 6 -11 5212.31 497.419 36 -1 6 -11 5275.84 448.986 20 1 -6 11 4497.48 415.091 27 1 -6 12 13176.8 807.462 8 -1 6 -12 13794.8 671.950 20 -1 6 -12 12835.7 640.929 19 -1 6 -13 3672.98 332.477 19 -1 6 -13 3848.09 325.527 20 1 -6 13 3710.43 387.240 26 1 -6 14 7140.95 446.451 26 -1 6 -14 7009.10 400.226 19 -1 6 -15 167.145 83.8959 19 -1 6 -15 109.744 73.5595 29 1 -5 -14 6651.80 334.641 22 1 -5 -14 5398.89 258.989 15 1 -5 -13 1891.39 243.016 22 1 -5 -13 1739.59 212.588 15 1 -5 -12 2194.25 303.194 22 1 -5 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3574.84 367.964 8 2 -8 11 3347.40 307.896 27 -2 8 -11 3152.38 291.418 20 -2 8 -12 116.184 81.0930 20 2 -8 12 112.352 100.532 26 2 -8 13-41.9837 68.4190 26 2 -7 -12 7667.95 321.056 15 2 -7 -11 270.930 101.628 22 2 -7 -11 189.031 90.1573 15 2 -7 -10 22505.7 830.644 15 2 -7 -10 22055.0 808.171 22 2 -7 -9 929.801 219.418 15 2 -7 -9 875.964 210.036 22 2 -7 -8 11651.3 686.364 22 2 -7 -8 12304.0 709.056 15 2 -7 -7 1467.47 269.559 15 2 -7 -7 1783.90 285.609 22 2 -7 -6 809.556 226.528 15 2 -7 -6 753.869 207.067 22 2 -7 -5 69580.0 1730.15 22 2 -7 -5 69850.8 1731.18 15 2 -7 -4 9235.60 637.883 22 2 -7 -4 9809.42 657.976 15 -2 7 3 152013. 3901.93 4 2 -7 -3 156030. 2536.58 22 2 -7 -3 152934. 2501.25 15 2 -7 -2 146230. 2435.67 22 2 -7 -2 147350. 2407.76 15 -2 7 2 141838. 3692.27 4 2 -7 -1 215442. 2962.85 22 -2 7 1 209326. 4424.23 4 2 -7 -1 208720. 2849.53 15 -2 7 0 71052.3 2546.60 4 2 -7 0 70768.9 1716.85 22 2 -7 0 75839.3 1713.88 15 2 -7 1 7679.48 584.845 22 -2 7 -1 8698.38 910.514 4 2 -7 1 8121.22 574.309 15 2 -7 2 5484.30 489.109 15 -2 7 -2 5965.42 755.147 4 2 -7 2 4655.15 477.445 22 2 -7 3 12092.4 1162.45 3 2 -7 3 13336.2 774.803 15 2 -7 4 115.990 179.946 3 2 -7 4-27.7174 141.545 5 -2 7 -4-28.9642 103.998 36 2 -7 4 118.171 119.913 15 2 -7 5 1852.34 475.314 3 2 -7 5 1652.27 436.984 5 -2 7 -5 1771.65 275.578 36 2 -7 5 1572.24 319.901 15 -2 7 -6 250.530 148.821 36 2 -7 6 303.195 160.054 15 -2 7 -7 3063.03 383.569 36 2 -7 7 2196.42 317.304 27 2 -7 7 2213.97 365.398 15 2 -7 8 215.107 155.407 15 -2 7 -8 165.638 156.917 36 2 -7 8 336.627 176.811 27 -2 7 -9 423.863 185.663 36 2 -7 9 621.480 250.034 8 2 -7 9 605.827 196.747 27 2 -7 10 872.111 248.544 8 -2 7 -10 890.269 235.992 36 2 -7 10 690.990 187.321 27 -2 7 -11 544.218 169.052 20 2 -7 11 345.106 181.327 8 2 -7 11 228.822 118.054 27 -2 7 -12 222.110 119.245 20 2 -7 12-53.7074 83.8076 27 -2 7 -13 2928.93 238.166 20 2 -7 13 2861.74 280.136 26 -2 7 -14 340.389 102.439 29 2 -6 -13 4393.43 266.865 15 2 -6 -13 3419.48 221.259 22 2 -6 -12 402.677 126.272 22 2 -6 -12 168.154 101.617 15 2 -6 -11 11599.1 616.208 22 2 -6 -11 11398.5 625.779 15 2 -6 -10 614.161 177.076 22 2 -6 -10 963.695 223.469 15 2 -6 -9 6232.83 521.297 22 2 -6 -9 7404.72 572.224 15 2 -6 -8 161.098 138.626 22 2 -6 -8 207.416 161.612 15 2 -6 -7 21006.7 950.316 22 2 -6 -7 21165.5 963.149 15 2 -6 -6 5321.47 478.723 22 2 -6 -6 5966.50 514.884 15 2 -6 -5 102260. 1995.06 15 2 -6 -5 105157. 2009.20 22 2 -6 -4 110001. 1989.17 22 2 -6 -4 108101. 1971.03 15 -2 6 3 7777.33 896.449 4 -2 6 2 11050.7 1011.84 4 -2 6 1 62170.7 2329.09 4 -2 6 0 18347.1 1248.76 4 -2 6 -1 104891. 2940.85 4 -2 6 -2 444.205 262.798 4 2 -6 3 5883.62 750.985 3 -2 6 -3 6259.78 751.401 4 2 -6 4 39.4766 165.113 5 2 -6 4 821.466 316.125 3 2 -6 5 10097.8 1016.31 5 2 -6 5 9772.70 986.144 3 -2 6 -6 10414.0 613.276 36 2 -6 6 10531.9 1074.76 5 2 -6 6 10170.2 1009.14 3 2 -6 6 9520.53 683.979 15 -2 6 -7 6950.87 537.590 36 2 -6 7 6859.73 864.067 5 2 -6 7 6698.32 598.409 15 2 -6 8 2332.96 509.413 5 2 -6 8 1977.33 361.485 8 -2 6 -8 2508.64 356.120 36 2 -6 8 2351.89 382.195 15 -2 6 -9 4402.73 456.271 36 2 -6 9 4323.68 504.249 8 2 -6 9 4381.49 421.093 27 -2 6 -10 7210.86 498.280 19 2 -6 10 7423.91 526.549 27 -2 6 -10 6837.01 568.977 36 2 -6 10 7325.13 649.190 8 -2 6 -11 1117.72 215.266 19 -2 6 -11 1561.74 274.173 20 2 -6 11 1222.60 237.302 27 2 -6 11 1149.06 284.055 8 -2 6 -12 940.314 192.910 19 -2 6 -12 937.568 213.625 20 2 -6 13 1099.62 206.594 26 -2 6 -13 782.931 174.207 20 -2 6 -13 636.681 166.541 19 -2 6 -14 10497.0 446.388 19 -2 6 -15 1017.44 121.896 29 2 -5 -14 218.053 86.3115 15 2 -5 -14 216.085 62.3177 22 2 -5 -13 44.4206 77.5048 22 2 -5 -13 47.1654 98.2803 15 2 -5 -12 1166.39 228.553 15 2 -5 -12 1136.52 208.759 22 2 -5 -11 16801.7 815.690 22 2 -5 -11 18461.9 873.938 15 2 -5 -10 6978.62 557.799 22 2 -5 -10 6779.66 558.043 15 2 -5 -9 313.725 153.516 22 2 -5 -9 399.084 186.097 15 2 -5 -8 13857.7 782.822 15 2 -5 -8 11681.1 707.256 22 -2 5 7 2.35835 182.115 4 2 -5 -7-26.8604 107.395 22 2 -5 -7 194.181 107.559 15 2 -5 -6 1464.18 243.495 22 -2 5 6 1467.11 423.718 4 2 -5 -6 1256.70 236.458 15 -2 5 5 46131.0 2242.71 4 -2 5 4 1045.02 334.649 4 -2 5 3 121057. 3297.07 4 -2 5 2 404793. 5758.26 4 -2 5 1-154.101 166.229 4 -2 5 0 17374.8 1126.36 4 -2 5 -1 16704.8 1098.06 4 -2 5 -2 29319.3 1458.42 4 -2 5 -3 1786.82 391.191 4 2 -5 3 2290.38 432.539 3 2 -5 4 89876.2 2684.66 3 2 -5 5 5523.81 665.745 3 2 -5 5 5219.33 724.865 5 2 -5 6 17203.4 1208.15 3 2 -5 6 16673.4 1307.81 5 2 -5 7 8497.50 966.716 5 -2 5 -8 108.903 159.070 36 2 -5 8-267.292 190.140 8 -2 5 -8 170.772 115.050 14 -2 5 -8 280.642 164.791 19 2 -5 8 264.875 227.907 5 -2 5 -9 3460.91 366.205 19 2 -5 9 3534.34 450.291 8 2 -5 9 2448.69 533.722 5 -2 5 -9 3271.11 392.814 36 2 -5 9 3318.94 352.602 27 -2 5 -9 3550.82 338.609 14 -2 5 -10 28889.2 1145.96 36 2 -5 10 28046.1 1237.14 8 2 -5 10 27921.7 970.997 27 -2 5 -10 30421.8 1072.51 19 -2 5 -11 2225.84 307.646 19 2 -5 11 2539.47 392.788 8 -2 5 -11 2084.53 318.106 20 -2 5 -12 20224.0 896.557 20 -2 5 -12 19792.9 864.325 19 -2 5 -13 1366.05 233.675 20 -2 5 -13 979.813 226.025 19 2 -5 13 1007.68 194.372 26 -2 5 -14 6770.74 441.011 19 -2 5 -14 6349.14 440.886 29 -2 5 -15 81.8597 73.3456 29 -2 5 -15-54.0868 87.2193 19 2 -4 -15 19.6285 60.2655 15 2 -4 -14 4582.54 346.326 15 2 -4 -14 4396.78 322.125 22 2 -4 -13 1985.65 266.147 22 2 -4 -13 1958.55 276.376 15 2 -4 -12 11085.8 659.843 22 2 -4 -12 12067.0 707.855 15 2 -4 -11 5858.29 509.872 22 2 -4 -11 6624.10 560.536 15 2 -4 -10 3190.68 385.954 22 2 -4 -10 3088.02 390.324 15 2 -4 -9 8680.26 619.753 15 2 -4 -9 8047.60 584.015 22 -2 4 9 6676.03 1002.80 4 2 -4 -8 19740.4 881.158 15 2 -4 -8 19148.0 845.870 22 -2 4 8 19041.5 1553.76 4 -2 4 7 7999.73 975.115 4 -2 4 6 410.988 213.750 4 -2 4 5 16778.8 1252.87 4 -2 4 4 319785. 5176.44 4 -2 4 3 361104. 5241.09 4 -2 4 2 44522.1 1755.31 4 -2 4 1 508719. 5671.77 4 -2 4 0 130292. 2768.19 4 -2 4 -1 102753. 2419.88 4 -2 4 -2 12785.9 869.885 4 -2 4 -3 2091.58 372.059 4 2 -4 3 2407.16 379.992 3 2 -4 4 43153.0 1834.19 5 2 -4 4 42679.8 1608.07 3 2 -4 5 71993.3 2137.07 3 2 -4 5 72021.2 2450.55 5 2 -4 6 28828.6 1626.91 5 2 -4 6 29492.4 1417.70 3 2 -4 7 2044.65 459.679 5 2 -4 8 90904.1 3112.01 5 2 -4 9 14710.2 831.463 8 2 -4 9 13703.8 1255.62 5 -2 4 -9 14789.0 730.835 19 -2 4 -9 14832.3 663.895 14 -2 4 -9 14516.0 763.156 36 -2 4 -10 48218.1 1370.95 19 2 -4 10 44866.2 2304.70 5 2 -4 10 46395.2 1520.46 8 -2 4 -10 48185.6 1444.34 20 -2 4 -11 16529.7 840.219 19 -2 4 -11 17732.6 889.497 20 -2 4 -12 17938.7 870.363 20 -2 4 -12 18098.7 876.987 19 -2 4 -13 2089.43 304.683 20 -2 4 -13 1971.22 300.617 19 -2 4 -14 155.950 103.352 29 -2 4 -14 51.0304 133.260 19 -2 4 -15 729.291 142.442 29 -2 4 -15 911.973 183.839 19 -2 4 -16 1163.33 145.070 19 2 -3 -15 841.813 143.661 22 2 -3 -15 1080.75 173.778 15 2 -3 -14 5552.90 430.759 15 2 -3 -14 5943.51 422.257 22 2 -3 -13 638.307 177.302 22 2 -3 -13 746.571 205.025 15 2 -3 -12 1001.02 228.060 22 2 -3 -12 1212.82 254.888 15 2 -3 -11 118556. 2326.33 15 2 -3 -11 116327. 2230.92 22 2 -3 -10 129825. 2296.29 22 -2 3 10 126657. 4100.93 4 2 -3 -10 129954. 2391.11 15 2 -3 -9 39064.7 1243.78 15 -2 3 9 37023.4 2140.67 4 -2 3 8 44119.4 2215.81 4 -2 3 7-70.6236 160.428 4 -2 3 6 50140.2 2078.70 4 -2 3 5 95543.1 2695.96 4 -2 3 4 4394.10 555.906 4 -2 3 3 744416. 6725.20 4 -2 3 2 384160. 4626.98 4 -2 3 1 273655. 3734.65 4 -2 3 0 233605. 3330.33 4 -2 3 -1 3621.19 415.048 4 -2 3 -2 136891. 2527.98 4 2 -3 3 2386.63 312.877 3 -2 3 -3 2728.15 385.790 4 2 -3 4 172221. 3329.57 5 2 -3 4 173431. 2699.75 3 2 -3 5 153.963 121.979 3 2 -3 5 350.662 200.694 5 2 -3 6 5544.74 670.219 5 2 -3 6 5867.12 533.281 3 2 -3 7 135204. 3460.90 5 2 -3 8 32650.4 1791.54 5 -2 3 -9 91780.3 1618.01 14 -2 3 -9 93004.0 1788.84 19 2 -3 9 93725.9 1945.47 8 2 -3 9 90609.2 3123.80 5 2 -3 10 31107.0 1192.11 8 -2 3 -10 30042.4 1088.67 19 2 -3 10 30014.0 1873.10 5 -2 3 -10 32056.5 1160.90 20 -2 3 -11 1192.48 275.835 19 -2 3 -11 928.180 251.237 20 -2 3 -12 205.134 168.776 20 -2 3 -12 92.8916 174.258 19 -2 3 -13 1327.63 272.979 19 -2 3 -13 1457.07 263.801 29 -2 3 -14 219.320 119.025 15 -2 3 -14 73.3019 141.124 19 -2 3 -14 214.998 124.619 29 -2 3 -15-29.9136 71.0742 29 -2 3 -15 11.2832 112.196 19 -2 3 -16 601.196 121.500 19 2 -2 -16 19.9194 48.4001 22 2 -2 -16-4.69697 69.2744 15 2 -2 -15 5158.12 390.748 15 2 -2 -15 5040.16 358.523 22 2 -2 -14 5469.65 436.241 22 2 -2 -14 5243.06 450.209 15 2 -2 -13 3941.95 410.401 22 2 -2 -13 3400.84 400.192 15 2 -2 -12 77794.3 1891.95 15 2 -2 -11 2117.46 346.301 15 2 -2 -10 32793.4 1166.40 15 -2 2 10 31280.3 1979.57 4 -2 2 9 167.707 191.024 4 -2 2 8 35797.8 1876.58 4 -2 2 7 3170.47 534.403 4 -2 2 6 8853.31 801.109 4 -2 2 5 557896. 5849.94 4 -2 2 3 50905.5 1552.97 4 -2 2 2 220657. 3079.65 4 -2 2 1 59061.4 1530.22 4 -2 2 0 330686. 3466.70 4 -2 2 -1 35222.0 1105.90 4 -2 2 -2 13716.9 718.453 4 2 -2 3 263718. 2492.56 3 2 -2 3 259657. 3478.69 5 2 -2 4 771035. 6396.02 5 2 -2 4 783804. 4635.32 3 2 -2 5 174351. 3293.32 5 2 -2 5 178748. 2409.66 3 2 -2 6 775232. 5347.67 3 2 -2 6 757319. 7281.18 5 2 -2 7 49400.2 1990.42 5 2 -2 8 202215. 4295.17 5 2 -2 9 2909.56 545.567 5 -2 2 -10 16789.2 835.589 20 2 -2 10 16608.5 1371.66 5 -2 2 -10 16014.2 792.343 19 -2 2 -11 14550.0 805.369 20 -2 2 -11 13881.0 781.208 19 -2 2 -12 10677.9 692.248 19 -2 2 -12 10530.4 686.210 20 -2 2 -13 1115.10 233.944 29 -2 2 -13 1173.22 246.975 19 -2 2 -14 2979.80 350.599 19 -2 2 -14 2604.85 286.761 29 -2 2 -15 165.012 128.142 19 -2 2 -16 3951.04 270.197 19 2 -1 -16 9947.01 475.835 15 2 -1 -16 9053.12 401.462 22 2 -1 -15 909.353 202.786 15 2 -1 -15 766.593 172.514 22 2 -1 -14 7774.20 569.226 15 2 -1 -13 316.241 110.002 19 2 -1 -13 253.576 156.055 15 2 -1 -12 125170. 2402.33 15 2 -1 -12 119916. 1891.81 19 2 -1 -11 207603. 3001.32 15 -2 1 11 205423. 2771.43 30 -2 1 10 46688.4 2330.77 4 2 -1 -10 49779.4 1386.64 15 -2 1 9 362984. 6041.64 4 -2 1 8 1387.35 370.509 4 -2 1 7 116273. 2903.37 4 -2 1 6 495051. 5473.62 4 -2 1 5 883.013 222.729 4 -2 1 4 24867.1 1030.29 4 -2 1 2 14687.0 681.544 4 -2 1 1 591.252 146.898 4 -2 1 0 79199.2 1426.32 4 -2 1 0 80444.1 1474.16 2 -2 1 -1 587642. 3913.05 2 2 -1 2 236291. 1418.23 3 -2 1 -2 239424. 2527.58 2 -2 1 -2 237244. 2639.18 4 2 -1 2 241260. 2788.32 5 2 -1 3 35472.7 1173.93 5 -2 1 -3 35593.7 996.816 2 2 -1 3 34640.8 648.265 3 -2 1 -4 102405. 1690.76 2 2 -1 4 100370. 1318.83 3 2 -1 4 98716.3 2133.05 5 2 -1 5 17679.5 982.552 5 -2 1 -5 19948.2 751.106 2 2 -1 6 405.547 189.454 5 2 -1 7 18109.0 1175.95 5 2 -1 8 128538. 3359.31 5 2 -1 9 5120.38 732.150 5 -2 1 -10 866.777 234.268 19 2 -1 10 931.354 329.582 5 -2 1 -11 1278.10 274.023 19 -2 1 -11 1243.42 252.675 29 -2 1 -11 1273.45 269.695 20 -2 1 -12 15011.0 799.972 19 -2 1 -12 15205.2 794.887 29 -2 1 -13 4691.35 450.140 19 -2 1 -13 4616.11 414.419 29 -2 1 -14 266.782 152.609 19 -2 1 -15 3777.49 324.978 19 -2 1 -15 3604.12 300.920 10 -2 1 -16 4.06224 70.0724 19 2 0 -17 20.2207 60.0873 15 2 0 -16 16775.5 585.606 22 2 0 -16 15595.5 513.682 19 2 0 -15 1064.80 193.731 19 2 0 -15 1005.30 210.420 15 2 0 -14 89.9525 134.296 15 2 0 -14-136.818 127.137 19 -2 0 13 10278.7 627.651 30 2 0 -13 10118.2 590.287 19 2 0 -13 9445.47 670.898 15 -2 0 12 189148. 2707.13 30 2 0 -12 188529. 2926.37 15 -2 0 11 31944.7 1951.99 4 -2 0 11 29525.0 1049.89 30 -2 0 10 6840.51 850.274 4 -2 0 10 6043.90 771.652 5 -2 0 9 37800.9 1816.37 5 -2 0 8 20683.7 1224.97 5 -2 0 7 16311.0 985.393 5 -2 0 6 63.6332 107.984 5 -2 0 5 185304. 2984.67 3 -2 0 5 192754. 2730.78 5 -2 0 4 6046.67 489.318 3 -2 0 3 198365. 2450.49 3 -2 0 3 194897. 2283.55 4 -2 0 2 77086.0 1313.73 3 -2 0 2 79279.2 1478.89 2 -2 0 2 75548.1 1283.89 4 -2 0 1 24219.7 667.397 4 -2 0 1 25253.4 826.440 2 -2 0 1 26641.6 618.522 3 -2 0 0 135049. 1440.26 4 -2 0 0 133387. 1901.62 2 -2 0 -1 589601. 4093.20 2 2 0 2 67411.6 1341.00 5 -2 0 -2 67208.4 1427.77 2 2 0 3 182528. 2480.57 5 -2 0 -3 181506. 2427.01 2 -2 0 -4 91982.8 1812.14 2 2 0 4 89967.7 1949.68 5 2 0 5 181013. 3070.34 5 -2 0 -5 183451. 2652.19 2 -2 0 -6 110418. 2133.76 2 2 0 6 110965. 2630.77 5 2 0 7 13191.4 998.077 5 2 0 8 29598.3 1614.26 5 2 0 9 30591.7 1758.38 5 -2 0 -10 1818.32 289.150 29 -2 0 -10 1863.00 277.696 19 2 0 10 1831.30 472.866 5 -2 0 -11 35707.2 1179.03 29 -2 0 -11 32808.8 1143.90 19 -2 0 -12 1835.92 270.956 29 -2 0 -12 1636.41 289.037 19 -2 0 -13 1816.08 292.766 19 -2 0 -14 12106.7 629.533 10 -2 0 -14 11570.6 590.636 19 -2 0 -15 611.749 134.849 19 -2 0 -15 388.421 116.517 10 -2 0 -16 1472.77 159.260 22 2 1 -17 4594.23 283.432 15 2 1 -17 3724.68 219.641 19 2 1 -16 4288.92 318.763 19 2 1 -16 4547.57 366.340 15 2 1 -15 1614.34 247.735 19 2 1 -15 1543.08 258.164 15 2 1 -14 535.966 184.756 15 2 1 -14 717.061 208.777 19 -2 -1 14 769.017 194.562 30 -2 -1 13 793.164 212.636 30 -2 -1 12 237683. 3078.49 30 -2 -1 12 236437. 3100.96 26 -2 -1 11 3059.92 577.056 5 -2 -1 11 2820.78 335.732 30 -2 -1 11 3200.64 369.139 26 -2 -1 10 135.826 186.719 5 -2 -1 9 79618.2 2450.29 5 -2 -1 8 3892.99 584.660 3 -2 -1 8 4786.51 562.572 5 -2 -1 7 462520. 5620.05 3 -2 -1 7 488900. 4945.11 5 -2 -1 6 2726.36 406.825 3 -2 -1 6 2956.82 350.259 5 -2 -1 5 302.605 108.196 5 -2 -1 5 175.169 106.113 3 -2 -1 3 489471. 3981.97 3 -2 -1 3 482925. 3659.90 2 -2 -1 2 256143. 1785.90 4 -2 -1 2 251891. 2483.44 3 2 1 -1 223954. 895.922 5 -2 -1 1 222281. 2011.69 3 -2 -1 -2 191763. 2634.73 1 2 1 2 204473. 2252.66 5 -2 -1 -3 62053.5 1573.00 1 2 1 3 65683.9 1483.48 5 2 1 4 51773.2 1487.46 5 -2 -1 -4 49940.1 1473.70 1 2 1 5 138920. 2718.52 5 -2 -1 -5 137839. 2585.05 1 2 1 6 67833.1 2097.69 5 -2 -1 -6 70701.6 1927.28 1 2 1 7 207609. 4003.41 5 2 1 8 82.5298 180.110 5 2 1 9 12047.9 1130.16 5 -2 -1 -10 1058.84 229.381 19 2 1 10 1008.79 394.646 5 -2 -1 -10 1068.77 239.664 29 -2 -1 -11-120.442 142.099 19 -2 -1 -11-27.4424 112.701 29 -2 -1 -12 8723.32 625.140 10 -2 -1 -12 7465.84 516.217 19 -2 -1 -13 2944.98 352.373 10 -2 -1 -13 3052.85 322.151 19 -2 -1 -14 309.728 132.740 10 -2 -1 -15 102.101 91.0499 22 -2 -1 -15 38.8387 66.5405 10 2 2 -17 96.3059 73.2006 15 2 2 -17 134.976 81.2045 19 2 2 -16 2054.08 248.281 19 2 2 -16 2011.78 252.023 15 2 2 -15 10871.1 641.647 15 2 2 -15 10914.7 595.656 19 -2 -2 14 551.034 164.371 30 2 2 -14 563.527 172.876 19 -2 -2 13 42962.6 1338.17 30 -2 -2 13 41472.6 1354.45 26 -2 -2 12 1505.66 280.037 26 -2 -2 12 1108.66 248.206 30 -2 -2 11 72935.9 1752.00 26 -2 -2 10 134179. 3800.55 3 -2 -2 9 124237. 3444.91 3 -2 -2 9 124154. 2867.34 5 -2 -2 8 1988.92 330.678 5 -2 -2 8 1702.40 405.250 3 -2 -2 7 52308.1 1961.90 3 -2 -2 7 54054.6 1539.63 5 -2 -2 6 15623.0 723.594 5 -2 -2 6 13608.3 932.836 3 -2 -2 5 260547. 2488.88 5 -2 -2 5 253945. 3741.25 3 -2 -2 4 320910. 2181.53 5 -2 -2 4 316321. 3003.35 2 -2 -2 4 311935. 3800.52 3 -2 -2 3 329152. 3183.20 2 -2 -2 3 334913. 3574.20 3 -2 -2 2 293857. 3132.27 2 -2 -2 2 294473. 3061.97 3 -2 -2 1 722.762 155.240 3 -2 -2 0 11422.8 660.914 1 2 2 1 84263.4 1260.37 5 -2 -2 -1 80070.0 1823.22 1 2 2 2 3807.07 328.337 5 -2 -2 -2 3351.79 395.286 1 2 2 3 8782.82 571.861 5 -2 -2 -3 9046.16 680.598 1 2 2 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3330.80 290.771 11 -2 -11 1 5528.24 371.721 11 -2 -11 0 5183.10 345.530 11 -2 -11 -1 279.117 96.4751 11 -2 -11 -2 52.3430 55.5255 11 3 -11 -2 2181.33 186.851 15 3 -11 -1 1463.37 169.412 15 3 -11 0 3597.46 266.506 15 3 -11 1 1637.07 188.933 15 3 -11 2 2622.62 231.443 15 3 -11 3 20.8568 67.6953 15 3 -11 4 198.589 78.6721 15 3 -11 4 92.9013 75.1872 8 -3 11 -5 629.630 115.334 23 3 -11 5 1086.48 136.219 8 3 -10 -6 2501.03 200.246 15 3 -10 -5 43.2703 73.0619 15 3 -10 -4 3441.67 295.207 15 3 -10 -3 4859.35 372.545 15 3 -10 -2 30.8519 101.567 15 3 -10 -1 700.178 174.150 15 3 -10 0 731.845 185.647 15 3 -10 1 1274.47 223.814 15 3 -10 2 331.685 135.218 15 3 -10 3 116.692 112.563 15 3 -10 3-27.5580 85.1233 27 3 -10 4 21269.6 693.312 27 3 -10 4 22021.5 845.520 15 3 -10 5 7775.47 495.441 15 3 -10 5 7397.72 421.282 27 3 -10 6 277.738 109.350 27 3 -10 6 347.532 143.024 8 3 -10 7 1848.89 224.483 8 3 -10 7 1626.53 199.091 27 3 -10 8 190.623 96.5635 8 3 -10 8 120.988 81.4079 27 3 -10 9 1176.64 139.331 8 3 -9 -8 623.845 123.244 15 3 -9 -8 279.439 75.2624 22 3 -9 -7 1.23871 74.0489 15 3 -9 -7-150.856 81.3178 22 3 -9 -6 3259.03 297.735 22 3 -9 -6 3822.41 338.407 15 3 -9 -5 5557.01 413.501 22 3 -9 -5 5835.89 441.780 15 3 -9 -4 418.660 154.276 15 3 -9 -4 466.128 149.507 22 3 -9 -3 72.0458 111.505 22 3 -9 -3 32.6985 110.795 15 3 -9 -2 25451.5 988.975 22 3 -9 -2 25071.1 993.549 15 3 -9 -1 146.281 134.739 15 3 -9 0 12565.7 729.830 15 3 -9 1 6489.07 538.951 15 3 -9 2 64879.9 1668.75 15 3 -9 2 65285.1 1356.30 27 3 -9 3 23993.1 858.953 27 3 -9 3 23089.5 1009.75 15 3 -9 4 6957.53 563.585 15 3 -9 4 7405.71 499.957 27 3 -9 5 579.109 178.613 27 3 -9 5 422.739 187.991 15 3 -9 6 713.447 207.739 15 3 -9 6 933.231 204.925 27 -3 9 -6 711.597 172.028 36 3 -9 7 5150.50 452.514 8 3 -9 7 4989.06 403.498 27 3 -9 8 148.409 141.552 8 3 -9 8 196.122 121.347 27 3 -9 9 685.367 167.053 8 3 -9 9 538.086 142.313 27 3 -9 10 616.170 148.780 8 -3 9 -10 705.459 131.773 20 3 -9 10 692.936 141.851 27 3 -9 11 246.872 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3961.35 479.533 23 -8 4 -1 3947.00 399.076 17 -8 4 -1 3655.16 447.187 34 -8 4 -1 3446.42 367.267 14 -8 4 -2 2661.83 398.047 23 -8 4 -2 2335.02 321.069 17 -8 4 -2 2656.04 380.451 34 -8 4 -2 2281.11 304.150 14 -8 4 -3 3660.49 441.265 23 -8 4 -3 3199.31 367.785 17 -8 4 -3 3994.92 444.120 34 -8 4 -3 3576.42 362.974 14 -8 4 -4 218.420 139.366 14 -8 4 -4 130.346 160.223 23 -8 4 -4 123.179 148.350 17 -8 4 -5 11632.2 672.870 23 -8 4 -5 10260.1 614.928 17 -8 4 -5 11607.9 582.321 14 -8 4 -6 96.1307 115.899 14 -8 4 -6-0.57386 111.454 17 -8 4 -7 272.322 119.375 14 -8 4 -7 291.672 132.771 17 -8 4 -8 14.6457 87.0725 14 -8 4 -8-9.77325 88.2538 17 -8 4 -9 77.8402 69.9850 17 -8 3 12 8838.45 399.541 13 -8 3 11 208.833 94.9365 13 -8 3 11 91.9617 88.1215 16 -8 3 10 14136.7 689.368 6 -8 3 10 15253.3 718.895 13 -8 3 10 14187.1 606.083 16 -8 3 9 4497.40 436.140 6 -8 3 9 4708.21 440.630 13 -8 3 9 4381.88 381.383 16 -8 3 8 34.0377 151.943 13 -8 3 8 46.9272 117.093 6 -8 3 8 129.111 135.500 16 -8 3 7 2928.30 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32 -10 -4 0 183.957 82.4715 32 -10 -4 -1 3999.02 224.736 32 -10 -5 6 811.912 103.198 25 -10 -5 5 3084.90 193.364 25 -10 -5 4 335.566 80.4917 12 -10 -5 3 865.487 125.158 32 -10 -5 2 1646.72 161.827 32 -10 -5 1 1436.11 138.343 32 -11 2 3 4751.14 224.481 14 -11 2 1 4977.12 241.518 18 -11 2 0 673.024 95.0671 18 -11 1 5 1148.20 135.572 35 -11 1 4 7975.59 338.884 35 -11 1 3-17.6355 71.3129 35 -11 1 2 214.527 67.0438 18 -11 1 1-0.47669 48.6249 18 -11 1 0 211.866 69.1251 18 -11 1 -1 54.9915 44.9586 18 -11 0 6-25.7289 60.4226 35 -11 0 5 3098.49 222.477 35 -11 0 4 3573.73 245.119 35 -11 0 3 1904.42 185.536 35 -11 0 2 29.7150 46.1635 18 -11 0 1 163.121 63.1355 18 -11 0 0 661.587 102.472 18 -11 0 -1 209.365 58.7152 18 -11 -1 6 398.374 82.5102 35 -11 -1 5-44.3960 57.6733 35 -11 -1 4 17245.7 500.804 35 -11 -1 3 1267.17 147.714 35 -11 -1 2 2868.17 185.927 18 -11 -1 1 1182.84 126.878 18 -11 -1 0 503.998 86.7565 18 0 0 0 0.00 0.00 0 TITL elma-23 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 8.995790 9.389120 13.917089 98.8140 99.3803 90.9252 ZERR 5.00 0.000265 0.000395 0.000583 0.0035 0.0029 0.0029 LATT 1 SFAC C H N O UNIT 55.00 50.00 5.00 5.00 TREF HKLF 4 END ; # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF