#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/22/7222282.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7222282 loop_ _publ_author_name 'Alizadeh, Abdolali' 'Ghanbaripour, Rashid' 'Feizabadi, Masoumeh' 'Zhu, Long-Guan' 'Dusek, Michal' _publ_section_title ; Synthesis of 3-[(coumarinyl)carbonyl]-3a,8b-dihyroindeno[1,2-b]pyrrole-4(1H)-ones and their conversion to coumarin bearing spiro[isobenzofuran-1,2′-pyrrole] moiety compounds via oxidative cleavage reaction ; _journal_issue 98 _journal_name_full 'RSC Adv.' _journal_page_first 80518 _journal_paper_doi 10.1039/C5RA15405G _journal_volume 5 _journal_year 2015 _chemical_formula_sum 'C29 H19 N O6' _chemical_formula_weight 477.5 _chemical_name_systematic ' ?' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_update_record ; 2014-11-10 deposited with the CCDC. 2015-09-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.055(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.2256(2) _cell_length_b 12.7218(3) _cell_length_c 16.4454(3) _cell_measurement_reflns_used 19600 _cell_measurement_temperature 120.00(10) _cell_measurement_theta_max 67.08 _cell_measurement_theta_min 4.33 _cell_volume 2287.86(8) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_molecular_graphics Diamond _computing_structure_refinement Jana2006 _computing_structure_solution ; Superflip, version February 2014 ; _diffrn_ambient_temperature 120 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3745 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_unetI/netI 0.011 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 37832 _diffrn_reflns_theta_full 67.13 _diffrn_reflns_theta_max 67.13 _diffrn_reflns_theta_min 4.35 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.807 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.998 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.3862 _exptl_crystal_F_000 992 _exptl_crystal_size_max 0.536 _exptl_crystal_size_mid 0.429 _exptl_crystal_size_min 0.174 _refine_diff_density_max 0.22 _refine_diff_density_min -0.25 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 1.79 _refine_ls_goodness_of_fit_ref 1.74 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 171 _refine_ls_number_parameters 325 _refine_ls_number_reflns 4060 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0384 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.0306 _refine_ls_shift/su_mean 0.0054 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0025000002I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.1070 _refine_ls_wR_factor_ref 0.1104 _reflns_number_gt 3643 _reflns_number_total 4060 _reflns_threshold_expression I>3\s(I) _cod_data_source_file c5ra15405g2.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius ; _cod_original_sg_symbol_Hall '-P 2yabc' _cod_original_formula_sum 'C29 H19 N1 O6' _cod_database_code 7222282 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag O1 O 0.45078(8) 0.78231(7) 0.24197(5) Uani 0.0227(3) 4 1 d O2 O 0.60501(8) 0.75210(7) 0.12270(5) Uani 0.0283(3) 4 1 d O3 O 0.31897(8) 0.76480(7) -0.10219(5) Uani 0.0294(3) 4 1 d O4 O 0.74085(8) 0.72018(7) -0.04846(6) Uani 0.0282(3) 4 1 d O5 O 0.52777(8) 0.74828(7) 0.37764(5) Uani 0.0281(3) 4 1 d O6 O 0.64151(9) 0.86803(8) -0.03899(6) Uani 0.0338(3) 4 1 d N1 N 0.34907(9) 0.90269(8) 0.13952(6) Uani 0.0209(3) 4 1 d C1 C 0.50928(11) 0.80121(9) 0.10949(7) Uani 0.0217(4) 4 1 d C2 C 0.40925(11) 0.76700(9) -0.04450(7) Uani 0.0221(4) 4 1 d C3 C 0.41378(11) 0.81609(10) 0.03603(7) Uani 0.0222(4) 4 1 d C4 C 0.46694(10) 0.85934(10) 0.18090(7) Uani 0.0206(4) 4 1 d C5 C 0.59358(10) 0.90134(10) 0.31030(7) Uani 0.0216(4) 4 1 d C6 C 0.74045(12) 0.61456(10) -0.06693(7) Uani 0.0249(4) 4 1 d C7 C 0.15837(11) 0.92627(10) 0.19203(7) Uani 0.0247(4) 4 1 d C8 C 0.32254(10) 0.87731(9) 0.05798(7) Uani 0.0212(4) 4 1 d C9 C 0.55744(10) 0.93623(10) 0.22885(7) Uani 0.0210(4) 4 1 d C10 C 0.85184(12) 0.56895(11) -0.06875(8) Uani 0.0286(4) 4 1 d C11 C 0.63537(12) 0.77359(10) -0.04552(7) Uani 0.0255(4) 4 1 d C12 C 0.15041(12) 0.82415(11) 0.22063(8) Uani 0.0281(4) 4 1 d C13 C 0.52699(10) 0.80396(10) 0.31889(7) Uani 0.0222(4) 4 1 d C14 C 0.52343(11) 0.71175(10) -0.05443(7) Uani 0.0232(4) 4 1 d C15 C 0.52149(11) 0.61015(10) -0.07683(7) Uani 0.0242(4) 4 1 d C16 C 0.74697(13) 0.40462(11) -0.10829(8) Uani 0.0314(4) 4 1 d C17 C 0.85416(13) 0.46364(12) -0.08999(8) Uani 0.0311(4) 4 1 d C18 C 0.68978(11) 1.08270(11) 0.26113(8) Uani 0.0263(4) 4 1 d C19 C 0.67777(11) 0.95721(10) 0.36981(8) Uani 0.0253(4) 4 1 d C20 C 0.60502(11) 1.02661(10) 0.20211(8) Uani 0.0240(4) 4 1 d C21 C 0.27872(11) 0.97246(10) 0.18227(7) Uani 0.0239(4) 4 1 d C22 C 0.20729(11) 0.91454(10) 0.00245(7) Uani 0.0260(4) 4 1 d C23 C 0.63161(11) 0.55706(10) -0.08380(7) Uani 0.0245(4) 4 1 d C24 C 0.72455(11) 1.04864(10) 0.34407(8) Uani 0.0271(4) 4 1 d C25 C 0.03931(13) 0.78365(13) 0.22940(9) Uani 0.0366(5) 4 1 d C26 C 0.05405(13) 0.98867(13) 0.17490(8) Uani 0.0355(5) 4 1 d C27 C 0.63689(12) 0.45074(11) -0.10507(8) Uani 0.0292(4) 4 1 d C28 C -0.06505(13) 0.84648(15) 0.21196(10) Uani 0.0444(6) 4 1 d C29 C -0.05652(13) 0.94858(15) 0.18568(9) Uani 0.0452(6) 4 1 d H1c10 H 0.925889 0.60941 -0.055574 Uani 0.0343 4 1 d H1c12 H 0.222557 0.781301 0.234425 Uani 0.0338 4 1 d H1c15 H 0.445414 0.57249 -0.088335 Uani 0.029 4 1 d H1c16 H 0.749654 0.331829 -0.123157 Uani 0.0377 4 1 d H1c17 H 0.930528 0.431037 -0.092098 Uani 0.0373 4 1 d H1c18 H 0.72495 1.145783 0.244663 Uani 0.0316 4 1 d H1c19 H 0.702341 0.933152 0.426456 Uani 0.0304 4 1 d H1c20 H 0.580699 1.049791 0.145211 Uani 0.0288 4 1 d H1c24 H 0.781912 1.089548 0.383764 Uani 0.0326 4 1 d H1c25 H 0.034298 0.712364 0.247475 Uani 0.0439 4 1 d H1c26 H 0.058366 1.059492 0.155608 Uani 0.0426 4 1 d H1c27 H 0.563272 0.409659 -0.117514 Uani 0.0351 4 1 d H1c28 H -0.142125 0.81895 0.218172 Uani 0.0532 4 1 d H1c29 H -0.127885 0.992532 0.1747 Uani 0.0543 4 1 d H1c21 H 0.263886 1.037975 0.152757 Uani 0.0286 4 1 d H2c21 H 0.327512 0.990874 0.236187 Uani 0.0286 4 1 d H1c22 H 0.201474 0.887729 -0.052873 Uani 0.0312 4 1 d H2c22 H 0.138931 0.89003 0.023241 Uani 0.0312 4 1 d H3c22 H 0.206855 0.989985 0.001031 Uani 0.0312 4 1 d loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 O 0.0255(4) 0.0211(5) 0.0207(4) -0.0022(3) 0.0031(3) 0.0027(3) O2 O 0.0262(5) 0.0289(5) 0.0286(5) 0.0060(4) 0.0037(4) -0.0026(3) O3 O 0.0305(5) 0.0336(6) 0.0222(4) -0.0010(4) 0.0019(4) -0.0030(3) O4 O 0.0277(5) 0.0254(5) 0.0330(5) -0.0070(3) 0.0096(4) -0.0035(4) O5 O 0.0301(5) 0.0284(5) 0.0252(5) 0.0021(3) 0.0051(4) 0.0072(3) O6 O 0.0390(5) 0.0227(6) 0.0425(5) -0.0083(4) 0.0149(4) -0.0032(4) N1 N 0.0210(5) 0.0210(6) 0.0202(5) 0.0004(4) 0.0036(4) -0.0006(4) C1 C 0.0237(6) 0.0183(6) 0.0233(6) -0.0021(4) 0.0057(5) -0.0006(4) C2 C 0.0279(6) 0.0182(6) 0.0206(6) -0.0052(4) 0.0060(5) 0.0009(4) C3 C 0.0248(6) 0.0207(6) 0.0208(6) -0.0018(5) 0.0045(5) 0.0006(4) C4 C 0.0214(6) 0.0192(6) 0.0208(6) 0.0001(4) 0.0039(4) 0.0026(4) C5 C 0.0200(6) 0.0228(7) 0.0218(6) 0.0038(4) 0.0044(4) -0.0001(4) C6 C 0.0305(6) 0.0248(7) 0.0201(6) -0.0044(5) 0.0074(5) -0.0001(5) C7 C 0.0259(6) 0.0297(7) 0.0187(6) 0.0013(5) 0.0053(5) -0.0012(4) C8 C 0.0239(6) 0.0175(6) 0.0216(6) -0.0040(4) 0.0036(5) 0.0015(4) C9 C 0.0198(6) 0.0210(7) 0.0218(6) 0.0028(4) 0.0042(4) -0.0021(4) C10 C 0.0270(7) 0.0349(8) 0.0250(6) -0.0021(5) 0.0081(5) 0.0029(5) C11 C 0.0297(7) 0.0257(8) 0.0223(6) -0.0043(5) 0.0084(5) -0.0010(5) C12 C 0.0283(7) 0.0302(8) 0.0265(6) 0.0008(5) 0.0075(5) -0.0010(5) C13 C 0.0214(6) 0.0232(7) 0.0214(6) 0.0045(4) 0.0038(4) -0.0001(4) C14 C 0.0283(6) 0.0243(7) 0.0174(5) -0.0041(5) 0.0059(4) -0.0008(4) C15 C 0.0259(6) 0.0251(7) 0.0217(6) -0.0052(5) 0.0056(5) -0.0025(4) C16 C 0.0384(7) 0.0280(8) 0.0293(6) 0.0036(6) 0.0104(5) -0.0012(5) C17 C 0.0322(7) 0.0360(8) 0.0267(6) 0.0052(5) 0.0101(5) 0.0034(5) C18 C 0.0239(6) 0.0221(7) 0.0331(7) -0.0003(5) 0.0069(5) -0.0007(5) C19 C 0.0227(6) 0.0287(7) 0.0228(6) 0.0032(5) 0.0016(5) -0.0023(5) C20 C 0.0245(6) 0.0231(7) 0.0251(6) 0.0005(5) 0.0067(5) 0.0015(5) C21 C 0.0255(6) 0.0217(7) 0.0243(6) 0.0027(5) 0.0055(5) -0.0026(5) C22 C 0.0246(6) 0.0261(7) 0.0246(6) 0.0018(5) -0.0003(5) 0.0001(5) C23 C 0.0278(6) 0.0263(7) 0.0198(6) -0.0027(5) 0.0064(5) -0.0009(4) C24 C 0.0230(6) 0.0262(7) 0.0302(7) -0.0004(5) 0.0018(5) -0.0063(5) C25 C 0.0359(7) 0.0410(9) 0.0346(7) -0.0069(6) 0.0117(6) 0.0023(6) C26 C 0.0328(7) 0.0439(9) 0.0310(7) 0.0113(6) 0.0100(6) 0.0109(6) C27 C 0.0331(7) 0.0266(7) 0.0283(6) -0.0040(5) 0.0078(5) -0.0041(5) C28 C 0.0277(7) 0.0686(12) 0.0381(8) -0.0051(7) 0.0102(6) 0.0111(7) C29 C 0.0271(7) 0.0710(12) 0.0392(8) 0.0130(7) 0.0107(6) 0.0175(7) H1c10 H 0.032398 0.041883 0.029958 -0.002541 0.009683 0.003436 H1c12 H 0.033979 0.036209 0.031852 0.0009 0.00904 -0.001219 H1c15 H 0.031095 0.030169 0.026023 -0.006206 0.006755 -0.003007 H1c16 H 0.046035 0.033587 0.035127 0.004321 0.012437 -0.001418 H1c17 H 0.038626 0.043146 0.032073 0.006256 0.012069 0.004091 H1c18 H 0.028732 0.026534 0.039722 -0.000396 0.008303 -0.000869 H1c19 H 0.0273 0.034414 0.027344 0.003784 0.001972 -0.002725 H1c20 H 0.029355 0.027714 0.030083 0.000594 0.008014 0.001773 H1c24 H 0.027623 0.03147 0.036218 -0.000479 0.002116 -0.007556 H1c25 H 0.043072 0.049201 0.041536 -0.008229 0.014071 0.002769 H1c26 H 0.039386 0.052716 0.037256 0.013551 0.012031 0.013121 H1c27 H 0.03969 0.031918 0.03402 -0.004843 0.009326 -0.004905 H1c28 H 0.033218 0.082375 0.045722 -0.006121 0.012223 0.013288 H1c29 H 0.032579 0.085154 0.047016 0.015587 0.012884 0.021016 H1c21 H 0.030628 0.026043 0.029121 0.003296 0.006576 -0.003145 H2c21 H 0.030628 0.026043 0.029121 0.003296 0.006576 -0.003145 H1c22 H 0.029564 0.031337 0.029461 0.002133 -0.000417 0.000064 H2c22 H 0.029564 0.031337 0.029461 0.002133 -0.000417 0.000064 H3c22 H 0.029564 0.031337 0.029461 0.002133 -0.000417 0.000064 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C4 O1 C13 110.59(9) C6 O4 C11 121.98(10) C4 N1 C8 110.41(10) C4 N1 C21 122.45(9) C8 N1 C21 126.88(9) O2 C1 C3 132.71(12) O2 C1 C4 121.20(10) C3 C1 C4 106.03(10) O3 C2 C3 124.67(12) O3 C2 C14 118.88(11) C3 C2 C14 116.39(9) C1 C3 C2 125.14(11) C1 C3 C8 107.92(10) C2 C3 C8 126.69(10) O1 C4 N1 109.83(9) O1 C4 C1 108.14(9) O1 C4 C9 104.68(8) N1 C4 C1 103.24(8) N1 C4 C9 115.83(10) C1 C4 C9 114.98(10) C9 C5 C13 108.63(9) C9 C5 C19 121.42(11) C13 C5 C19 129.93(11) O4 C6 C10 117.10(11) O4 C6 C23 120.91(11) C10 C6 C23 121.98(12) C12 C7 C21 121.66(11) C12 C7 C26 119.09(12) C21 C7 C26 119.20(12) N1 C8 C3 112.40(9) N1 C8 C22 120.20(11) C3 C8 C22 127.40(10) C4 C9 C5 108.42(10) C4 C9 C20 129.82(10) C5 C9 C20 121.74(10) C6 C10 C17 118.61(12) C6 C10 H1c10 120.69 C17 C10 H1c10 120.69 O4 C11 O6 117.55(12) O4 C11 C14 117.27(11) O6 C11 C14 125.12(12) C7 C12 C25 120.67(12) C7 C12 H1c12 119.67 C25 C12 H1c12 119.67 O1 C13 O5 120.67(11) O1 C13 C5 107.60(10) O5 C13 C5 131.71(10) C2 C14 C11 118.20(11) C2 C14 C15 121.24(11) C11 C14 C15 120.39(12) C14 C15 C23 120.92(12) C14 C15 H1c15 119.54 C23 C15 H1c15 119.54 C17 C16 C27 120.01(13) C17 C16 H1c16 120 C27 C16 H1c16 119.99 C10 C17 C16 120.74(13) C10 C17 H1c17 119.63 C16 C17 H1c17 119.63 C20 C18 C24 121.11(12) C20 C18 H1c18 119.44 C24 C18 H1c18 119.44 C5 C19 C24 117.34(11) C5 C19 H1c19 121.33 C24 C19 H1c19 121.33 C9 C20 C18 117.20(11) C9 C20 H1c20 121.4 C18 C20 H1c20 121.4 N1 C21 C7 113.91(10) N1 C21 H1c21 109.47 N1 C21 H2c21 109.47 C7 C21 H1c21 109.47 C7 C21 H2c21 109.47 H1c21 C21 H2c21 104.64 C8 C22 H1c22 109.47 C8 C22 H2c22 109.47 C8 C22 H3c22 109.47 H1c22 C22 H2c22 109.47 H1c22 C22 H3c22 109.47 H2c22 C22 H3c22 109.47 C6 C23 C15 117.90(11) C6 C23 C27 118.06(12) C15 C23 C27 124.03(12) C18 C24 C19 121.16(11) C18 C24 H1c24 119.42 C19 C24 H1c24 119.42 C12 C25 C28 119.97(15) C12 C25 H1c25 120.02 C28 C25 H1c25 120.01 C7 C26 C29 120.03(15) C7 C26 H1c26 119.99 C29 C26 H1c26 119.99 C16 C27 C23 120.58(12) C16 C27 H1c27 119.71 C23 C27 H1c27 119.71 C25 C28 C29 119.35(15) C25 C28 H1c28 120.33 C29 C28 H1c28 120.33 C26 C29 C28 120.85(15) C26 C29 H1c29 119.57 C28 C29 H1c29 119.57 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C4 1.4437(15) O1 C13 1.3853(13) O2 C1 1.2193(15) O3 C2 1.2221(13) O4 C6 1.3774(16) O4 C11 1.3755(16) O5 C13 1.1964(15) O6 C11 1.2068(16) N1 C4 1.4529(14) N1 C8 1.3456(15) N1 C21 1.4685(17) C1 C3 1.4352(15) C1 C4 1.5505(18) C2 C3 1.4546(17) C2 C14 1.5027(18) C3 C8 1.3975(18) C4 C9 1.4997(16) C5 C9 1.3821(16) C5 C13 1.4700(17) C5 C19 1.3922(16) C6 C10 1.3849(19) C6 C23 1.3971(18) C7 C12 1.3914(19) C7 C21 1.5146(18) C7 C26 1.3900(19) C8 C22 1.4827(15) C9 C20 1.3809(18) C10 C17 1.386(2) C10 H1c10 0.96 C11 C14 1.4616(18) C12 C25 1.387(2) C12 H1c12 0.96 C14 C15 1.3429(18) C15 C23 1.4358(18) C15 H1c15 0.96 C16 C17 1.392(2) C16 C27 1.380(2) C16 H1c16 0.96 C17 H1c17 0.96 C18 C20 1.3926(16) C18 C24 1.4001(18) C18 H1c18 0.96 C19 C24 1.3814(19) C19 H1c19 0.96 C20 H1c20 0.96 C21 H1c21 0.96 C21 H2c21 0.96 C22 H1c22 0.96 C22 H2c22 0.96 C22 H3c22 0.96 C23 C27 1.4016(19) C24 H1c24 0.96 C25 C28 1.393(2) C25 H1c25 0.96 C26 C29 1.390(2) C26 H1c26 0.96 C27 H1c27 0.96 C28 C29 1.379(3) C28 H1c28 0.96 C29 H1c29 0.96 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 C12 H1c12 O1 . 0.96 2.54 3.3528(16) 142.89 C26 H1c26 O5 2_555 0.96 2.60 3.4842(18) 153.13 C27 H1c27 O2 3_665 0.96 2.78 3.7096(16) 162.80 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 515.93 544.72 8.51 o 4 0 0 96.63 123.94 4.42 o 6 0 0 228.40 244.57 8.87 o 8 0 0 28.14 26.49 2.11 o 10 0 0 1384.21 1427.70 16.98 o 12 0 0 2.57 1.62 2.01 < 1 1 0 2163.07 2110.48 6.45 o 2 1 0 579.38 567.14 3.75 o 3 1 0 6032.21 5798.85 18.76 o 4 1 0 126.12 140.92 3.12 o 5 1 0 59.95 60.35 2.83 o 6 1 0 125.88 134.36 5.20 o 7 1 0 0.48 2.10 0.73 < 8 1 0 498.19 502.41 5.57 o 9 1 0 9.63 9.59 1.34 o 10 1 0 2251.57 2261.16 16.46 o 11 1 0 182.62 181.42 4.92 o 12 1 0 57.27 51.34 2.67 o 0 2 0 371.37 438.31 5.34 o 1 2 0 11068.70 10407.30 16.58 o 2 2 0 15150.50 14518.30 22.01 o 3 2 0 2297.44 2089.52 11.26 o 4 2 0 2882.15 3043.50 15.66 o 5 2 0 57.13 80.59 3.50 o 6 2 0 0.50 2.25 0.96 < 7 2 0 604.82 607.30 5.44 o 8 2 0 130.02 133.16 2.87 o 9 2 0 67.50 71.09 2.48 o 10 2 0 95.31 107.77 3.77 o 11 2 0 61.62 56.86 3.20 o 12 2 0 40.97 44.92 2.50 o 1 3 0 3231.05 2955.47 10.05 o 2 3 0 182.02 149.40 2.49 o 3 3 0 673.36 582.42 5.46 o 4 3 0 258.89 248.92 5.45 o 5 3 0 300.77 325.19 6.57 o 6 3 0 40.73 47.74 1.82 o 7 3 0 235.68 242.60 3.54 o 8 3 0 182.74 175.51 3.34 o 9 3 0 182.40 180.13 3.83 o 10 3 0 847.78 862.67 9.84 o 11 3 0 18.06 20.44 2.12 o 12 3 0 2.08 2.45 1.20 < 0 4 0 4274.42 4129.69 20.34 o 1 4 0 61.06 57.04 1.67 o 2 4 0 2494.18 2417.01 10.69 o 3 4 0 1918.11 2091.25 13.76 o 4 4 0 56.16 35.92 3.03 o 5 4 0 2316.42 2535.13 20.33 o 6 4 0 300.90 294.05 3.95 o 7 4 0 8.13 10.45 1.02 o 8 4 0 0.24 3.67 1.11 o 9 4 0 32.28 32.05 1.74 o 10 4 0 63.93 58.18 2.53 o 11 4 0 323.39 323.23 6.97 o 12 4 0 132.27 168.78 4.36 o 1 5 0 268.75 187.19 3.46 o 2 5 0 136.04 149.13 3.20 o 3 5 0 488.27 513.80 8.94 o 4 5 0 1148.24 1172.35 15.50 o 5 5 0 103.39 93.40 2.84 o 6 5 0 131.50 140.93 3.53 o 7 5 0 93.98 99.59 3.11 o 8 5 0 193.90 173.33 4.17 o 9 5 0 506.99 486.15 6.49 o 10 5 0 3.17 2.67 1.08 < 11 5 0 19.43 18.11 1.60 o 12 5 0 91.68 97.57 4.15 o 0 6 0 16340.50 16600.40 57.91 o 1 6 0 1006.65 1154.35 10.60 o 2 6 0 770.38 898.11 10.24 o 3 6 0 12.18 17.99 2.28 o 4 6 0 54.76 49.73 2.26 o 5 6 0 595.46 620.03 7.54 o 6 6 0 27.68 17.32 1.55 o 7 6 0 920.67 963.34 9.39 o 8 6 0 2.63 2.15 1.17 < 9 6 0 53.38 46.51 2.38 o 10 6 0 1.91 1.33 1.03 < 11 6 0 5.23 3.27 1.13 < 12 6 0 2.86 1.64 1.25 < 1 7 0 506.53 504.11 7.46 o 2 7 0 150.67 135.06 4.48 o 3 7 0 93.74 95.11 3.15 o 4 7 0 1515.17 1617.95 12.77 o 5 7 0 61.47 59.74 2.83 o 6 7 0 0.02 0.33 1.28 < 7 7 0 222.87 195.52 4.66 o 8 7 0 1439.19 1400.37 10.99 o 9 7 0 110.28 113.01 3.35 o 10 7 0 664.05 630.32 6.67 o 11 7 0 71.93 66.25 2.26 o 0 8 0 10.70 5.39 1.75 o 1 8 0 1746.02 1805.67 12.98 o 2 8 0 0.11 1.56 1.27 < 3 8 0 0.02 -0.87 1.49 < 4 8 0 5.59 6.04 1.58 o 5 8 0 11.04 9.25 1.82 o 6 8 0 73.13 77.58 3.46 o 7 8 0 1217.04 1194.72 10.42 o 8 8 0 8.64 11.31 1.43 o 9 8 0 17.91 11.77 1.53 o 10 8 0 93.66 78.55 2.58 o 11 8 0 144.73 161.15 8.02 o 1 9 0 333.12 372.22 7.63 o 2 9 0 12.79 16.23 1.65 o 3 9 0 1180.99 1211.61 13.07 o 4 9 0 25.47 19.08 2.32 o 5 9 0 653.00 686.78 11.94 o 6 9 0 626.41 618.87 10.90 o 7 9 0 404.28 408.39 6.75 o 8 9 0 34.29 40.30 2.41 o 9 9 0 110.34 101.28 3.17 o 10 9 0 71.51 62.85 2.22 o 0 10 0 37.21 66.73 5.73 o 1 10 0 40.36 51.87 3.25 o 2 10 0 24.98 32.88 2.83 o 3 10 0 8.46 3.10 2.11 < 4 10 0 977.27 1049.12 16.14 o 5 10 0 3903.72 4087.78 32.13 o 6 10 0 7.73 9.00 2.03 o 7 10 0 30.06 23.00 1.94 o 8 10 0 29.92 33.69 2.21 o 9 10 0 0.14 1.86 0.99 < 1 11 0 141.19 129.39 9.77 o 2 11 0 50.36 58.92 4.96 o 3 11 0 467.32 499.60 10.94 o 4 11 0 17.68 18.07 2.75 o 5 11 0 94.30 99.73 5.22 o 6 11 0 98.29 105.83 4.06 o 7 11 0 3.98 5.64 1.18 o 8 11 0 110.58 122.59 3.77 o 9 11 0 71.30 84.21 4.23 o 0 12 0 360.62 294.36 14.13 o 1 12 0 0.13 1.31 3.39 < 2 12 0 23.22 18.70 4.63 o 3 12 0 43.27 53.28 4.75 o 4 12 0 242.04 243.94 7.46 o 5 12 0 99.89 108.33 5.05 o 6 12 0 50.60 50.86 2.47 o 7 12 0 11.20 7.27 1.23 o 1 13 0 10.71 15.70 2.74 o 2 13 0 7.72 12.61 3.87 o 3 13 0 1.53 1.63 2.58 < 4 13 0 96.20 111.07 5.91 o 5 13 0 52.39 51.49 3.12 o 6 13 0 46.07 44.51 2.33 o 0 14 0 24.85 34.42 4.64 o 1 14 0 151.18 152.70 6.11 o 2 14 0 95.18 94.35 4.76 o 3 14 0 67.77 68.32 3.34 o 4 14 0 81.22 86.50 4.41 o -11 0 1 704.63 727.10 13.30 o -9 0 1 1185.46 1184.17 16.92 o -7 0 1 156.35 141.67 3.30 o -5 0 1 2.68 3.92 2.16 < -3 0 1 54.40 60.22 3.11 o -1 0 1 3780.84 3778.15 16.21 o 1 0 1 23710.10 21506.60 34.97 o 3 0 1 4377.34 4111.49 24.79 o 5 0 1 2071.25 2158.10 21.19 o 7 0 1 1099.93 1068.79 9.17 o 9 0 1 5592.89 5702.79 28.94 o 11 0 1 221.52 209.28 6.32 o -13 1 1 0.22 1.86 1.39 < -12 1 1 59.40 62.27 2.97 o -11 1 1 0.78 1.54 1.46 < -10 1 1 75.31 72.40 2.93 o -9 1 1 642.03 656.72 7.80 o -8 1 1 1177.70 1187.92 8.31 o -7 1 1 1362.61 1427.78 7.81 o -6 1 1 72.21 61.82 3.34 o -5 1 1 164.08 193.43 4.70 o -4 1 1 219.88 209.81 4.28 o -3 1 1 7260.27 6769.94 19.70 o -2 1 1 6675.20 6509.74 15.81 o -1 1 1 2299.90 2254.36 6.58 o 0 1 1 358.87 310.89 2.28 o 1 1 1 934.89 959.00 4.70 o 2 1 1 1020.11 992.38 6.14 o 3 1 1 2429.44 2284.25 9.88 o 4 1 1 211.33 208.46 3.79 o 5 1 1 18.63 21.82 1.71 o 6 1 1 2.41 1.38 1.14 < 7 1 1 1019.08 1032.75 6.83 o 8 1 1 323.13 287.67 4.26 o 9 1 1 1342.26 1341.58 11.05 o 10 1 1 107.53 101.37 3.71 o 11 1 1 4.02 4.98 1.38 o 12 1 1 199.52 189.03 4.68 o -13 2 1 127.13 120.01 7.08 o -12 2 1 212.33 234.85 5.41 o -11 2 1 244.98 260.65 6.39 o -10 2 1 805.72 819.34 10.47 o -9 2 1 165.28 162.16 3.65 o -8 2 1 134.85 132.28 2.93 o -7 2 1 232.00 236.30 3.34 o -6 2 1 1279.88 1445.20 16.14 o -5 2 1 1085.83 1218.48 13.36 o -4 2 1 685.96 694.30 8.10 o -3 2 1 4272.45 4091.20 16.54 o -2 2 1 12161.40 11692.70 22.38 o -1 2 1 9102.75 8637.17 19.31 o 0 2 1 24728.40 21203.50 40.31 o 1 2 1 5066.25 4735.88 13.00 o 2 2 1 4932.04 4499.41 16.42 o 3 2 1 2376.92 2267.67 9.96 o 4 2 1 956.82 1072.03 8.54 o 5 2 1 1266.86 1418.65 13.78 o 6 2 1 73.01 84.91 2.19 o 7 2 1 69.91 68.87 2.07 o 8 2 1 156.77 149.62 3.19 o 9 2 1 48.92 50.19 2.35 o 10 2 1 221.99 219.19 5.26 o 11 2 1 37.78 35.68 2.37 o 12 2 1 86.04 77.60 3.15 o -12 3 1 35.87 37.05 2.14 o -11 3 1 2.48 3.00 1.47 < -10 3 1 142.19 136.76 4.10 o -9 3 1 59.13 57.71 2.38 o -8 3 1 0.28 2.66 1.17 < -7 3 1 210.79 213.87 3.44 o -6 3 1 1175.50 1233.12 7.93 o -5 3 1 183.18 180.71 5.11 o -4 3 1 11642.70 11844.30 35.56 o -3 3 1 4031.05 3850.64 15.42 o -2 3 1 1403.43 1390.12 7.82 o -1 3 1 307.76 247.02 3.62 o 0 3 1 4259.49 4017.25 16.69 o 1 3 1 5936.55 5397.24 14.69 o 2 3 1 830.40 820.91 6.31 o 3 3 1 53.44 38.97 1.68 o 4 3 1 1725.75 1800.51 13.28 o 5 3 1 126.43 111.05 4.60 o 6 3 1 1184.60 1305.06 8.17 o 7 3 1 241.09 249.28 3.66 o 8 3 1 17.34 18.23 1.30 o 9 3 1 89.58 91.76 2.70 o 10 3 1 117.06 123.95 3.68 o 11 3 1 8.89 10.60 1.79 o 12 3 1 0.61 0.63 1.09 < -12 4 1 33.72 27.94 2.26 o -11 4 1 368.67 380.25 6.26 o -10 4 1 9.11 13.15 1.61 o -9 4 1 908.26 881.63 8.13 o -8 4 1 0.25 -1.23 1.14 < -7 4 1 422.52 440.32 5.49 o -6 4 1 404.34 498.76 5.50 o -5 4 1 3174.33 3295.27 22.77 o -4 4 1 1857.76 1999.18 16.84 o -3 4 1 311.20 318.46 5.86 o -2 4 1 938.94 907.28 7.16 o -1 4 1 384.15 353.55 4.35 o 0 4 1 1953.00 1786.66 10.40 o 1 4 1 1121.21 1189.56 7.73 o 2 4 1 306.36 273.00 3.95 o 3 4 1 657.31 541.89 7.01 o 4 4 1 734.48 747.64 9.97 o 5 4 1 1.08 0.74 1.51 < 6 4 1 637.38 685.90 6.48 o 7 4 1 433.30 456.49 5.49 o 8 4 1 523.91 552.22 6.65 o 9 4 1 43.67 42.53 2.07 o 10 4 1 8.59 8.29 1.35 o 11 4 1 6.93 8.14 1.63 o 12 4 1 33.04 43.68 2.58 o -12 5 1 117.00 121.65 4.10 o -11 5 1 13.95 9.03 1.37 o -10 5 1 212.43 223.72 3.96 o -9 5 1 34.63 32.57 1.88 o -8 5 1 618.41 568.42 7.00 o -7 5 1 494.22 500.70 6.14 o -6 5 1 834.48 844.26 8.39 o -5 5 1 478.32 474.37 6.47 o -4 5 1 0.32 2.88 1.89 < -3 5 1 170.07 161.29 4.59 o -2 5 1 1150.60 1092.78 8.83 o -1 5 1 653.92 666.16 6.29 o 0 5 1 678.55 735.72 6.43 o 1 5 1 27.63 37.08 1.62 o 2 5 1 447.10 452.34 5.63 o 3 5 1 49.47 54.94 3.09 o 4 5 1 6.70 4.07 1.89 < 5 5 1 1.31 5.60 1.06 o 6 5 1 271.56 296.82 4.44 o 7 5 1 366.29 345.23 4.90 o 8 5 1 167.82 174.24 4.06 o 9 5 1 1.20 0.56 1.12 < 10 5 1 0.39 2.36 1.03 < 11 5 1 5.42 11.16 1.58 o 12 5 1 10.28 8.15 1.59 o -12 6 1 31.62 29.19 2.73 o -11 6 1 48.46 56.97 2.22 o -10 6 1 365.88 378.58 5.51 o -9 6 1 377.90 361.55 5.61 o -8 6 1 331.75 321.58 5.29 o -7 6 1 156.77 147.81 3.58 o -6 6 1 0.37 4.42 1.27 o -5 6 1 14.32 19.93 1.77 o -4 6 1 1010.35 1134.34 9.79 o -3 6 1 25.82 14.64 2.21 o -2 6 1 2459.48 2614.54 15.10 o -1 6 1 676.37 689.68 7.59 o 0 6 1 1100.82 1139.65 8.78 o 1 6 1 25.56 15.09 1.44 o 2 6 1 15.33 23.47 2.08 o 3 6 1 881.74 1030.70 14.04 o 4 6 1 670.39 612.76 6.93 o 5 6 1 594.01 612.63 6.37 o 6 6 1 57.38 56.32 2.26 o 7 6 1 2.49 6.57 1.30 o 8 6 1 18.06 14.15 1.56 o 9 6 1 297.26 246.55 4.65 o 10 6 1 122.27 121.74 2.95 o 11 6 1 111.83 111.53 3.62 o -11 7 1 39.09 32.81 1.87 o -10 7 1 475.90 461.68 5.84 o -9 7 1 73.51 46.92 2.35 o -8 7 1 24.80 23.20 1.87 o -7 7 1 479.22 476.57 7.12 o -6 7 1 222.38 197.66 5.03 o -5 7 1 586.60 610.02 8.61 o -4 7 1 332.29 330.97 5.99 o -3 7 1 364.49 399.27 7.10 o -2 7 1 1783.56 1989.10 15.62 o -1 7 1 518.39 507.04 7.20 o 0 7 1 1301.15 1472.67 11.24 o 1 7 1 1185.49 1403.03 12.07 o 2 7 1 293.17 325.12 6.57 o 3 7 1 73.13 73.10 2.83 o 4 7 1 73.05 67.62 2.62 o 5 7 1 1122.13 1124.77 10.23 o 6 7 1 299.79 320.53 6.01 o 7 7 1 216.69 201.89 4.71 o 8 7 1 318.70 278.01 4.98 o 9 7 1 72.39 73.77 2.64 o 10 7 1 121.30 116.07 2.89 o 11 7 1 28.02 23.08 1.74 o -11 8 1 2.26 3.06 1.09 < -10 8 1 13.03 15.75 1.40 o -9 8 1 11.52 6.34 1.26 o -8 8 1 284.93 278.64 5.21 o -7 8 1 216.62 212.32 4.48 o -6 8 1 3.64 2.90 1.51 < -5 8 1 420.21 402.97 8.40 o -4 8 1 2.25 2.58 1.60 < -3 8 1 990.65 1046.90 11.99 o -2 8 1 497.70 576.96 7.47 o -1 8 1 291.29 314.47 6.09 o 0 8 1 540.72 573.24 8.07 o 1 8 1 128.61 132.99 3.77 o 2 8 1 489.45 401.88 7.16 o 3 8 1 2974.81 3031.80 19.87 o 4 8 1 156.19 144.91 4.92 o 5 8 1 1676.97 1738.43 15.30 o 6 8 1 73.20 76.26 3.37 o 7 8 1 306.57 271.96 5.30 o 8 8 1 194.51 195.55 4.36 o 9 8 1 12.88 11.83 1.38 o 10 8 1 18.86 17.90 1.39 o -10 9 1 0.00 1.53 0.90 < -9 9 1 18.59 20.97 1.71 o -8 9 1 238.58 232.95 5.12 o -7 9 1 456.80 457.62 6.75 o -6 9 1 1194.81 1300.74 15.51 o -5 9 1 384.95 378.42 10.01 o -4 9 1 861.03 889.63 14.65 o -3 9 1 46.82 52.85 3.71 o -2 9 1 517.72 542.48 8.33 o -1 9 1 210.29 223.48 6.49 o 0 9 1 467.34 432.46 6.85 o 1 9 1 7.56 15.35 1.90 o 2 9 1 8.29 11.62 1.53 o 3 9 1 65.38 62.75 3.24 o 4 9 1 3864.23 4033.77 25.88 o 5 9 1 141.45 147.64 5.88 o 6 9 1 356.59 326.22 8.32 o 7 9 1 337.18 365.28 6.43 o 8 9 1 27.86 21.22 1.74 o 9 9 1 23.05 26.76 1.82 o 10 9 1 0.11 -0.11 0.90 < -9 10 1 0.11 0.07 0.92 < -8 10 1 80.82 87.42 3.28 o -7 10 1 0.04 1.57 1.22 < -6 10 1 194.53 193.35 5.41 o -5 10 1 0.00 -0.59 2.10 < -4 10 1 371.63 383.89 9.71 o -3 10 1 173.26 154.19 6.32 o -2 10 1 97.01 76.01 4.18 o -1 10 1 207.08 201.11 7.27 o 0 10 1 1.48 -2.65 2.55 < 1 10 1 510.79 569.50 12.07 o 2 10 1 70.27 87.99 4.18 o 3 10 1 550.84 543.62 10.34 o 4 10 1 2597.47 2660.51 25.78 o 5 10 1 1413.67 1536.88 19.91 o 6 10 1 656.99 666.76 10.15 o 7 10 1 88.67 88.19 3.46 o 8 10 1 62.89 58.23 2.75 o 9 10 1 16.27 13.35 1.35 o -9 11 1 192.25 213.08 4.92 o -8 11 1 153.53 164.69 4.34 o -7 11 1 66.42 76.15 3.43 o -6 11 1 89.73 88.52 3.70 o -5 11 1 24.42 19.22 2.89 o -4 11 1 411.20 394.71 9.81 o -3 11 1 33.82 34.36 3.22 o -2 11 1 8.92 5.96 1.76 o -1 11 1 0.00 4.01 2.38 < 0 11 1 4.49 1.21 2.66 < 1 11 1 37.77 29.52 3.06 o 2 11 1 206.97 190.47 7.18 o 3 11 1 536.27 565.37 11.78 o 4 11 1 49.42 38.86 3.52 o 5 11 1 895.90 901.59 14.90 o 6 11 1 99.85 103.19 4.36 o 7 11 1 8.14 11.57 1.38 o 8 11 1 38.64 32.33 1.87 o -8 12 1 129.57 159.02 4.96 o -7 12 1 23.96 23.38 2.31 o -6 12 1 0.49 2.51 1.37 < -5 12 1 15.84 12.15 2.18 o -4 12 1 4.90 6.81 1.89 o -3 12 1 64.58 71.80 5.40 o -2 12 1 4.92 8.77 3.68 < -1 12 1 73.82 58.68 6.68 o 0 12 1 11.14 12.98 2.57 o 1 12 1 529.85 515.85 18.98 o 2 12 1 469.83 489.12 13.31 o 3 12 1 101.98 107.39 6.57 o 4 12 1 9.00 14.55 2.46 o 5 12 1 483.45 493.12 10.34 o 6 12 1 284.28 321.06 6.19 o 7 12 1 134.29 133.21 3.83 o -6 13 1 2.95 4.22 1.42 < -5 13 1 0.64 -0.74 2.17 < -4 13 1 175.93 166.08 7.03 o -3 13 1 24.92 36.10 5.13 o -2 13 1 0.16 1.13 2.70 < -1 13 1 347.83 299.87 9.55 o 0 13 1 259.70 236.46 8.53 o 1 13 1 724.89 704.81 14.35 o 2 13 1 9.61 12.51 2.65 o 3 13 1 58.24 63.03 4.73 o 4 13 1 68.75 72.91 4.92 o 5 13 1 55.08 67.53 3.53 o 6 13 1 9.29 9.12 1.62 o -4 14 1 11.93 10.38 1.92 o -3 14 1 86.87 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754.06 721.73 6.53 o 3 2 3 6730.95 6600.14 21.41 o 4 2 3 1010.13 1040.56 9.02 o 5 2 3 78.99 70.88 3.47 o 6 2 3 473.39 529.88 4.89 o 7 2 3 198.13 195.95 3.65 o 8 2 3 204.45 213.83 4.44 o 9 2 3 37.29 34.24 1.97 o 10 2 3 470.99 450.59 7.51 o 11 2 3 158.07 160.78 4.84 o 12 2 3 70.74 81.32 3.88 o -13 3 3 127.40 128.32 5.56 o -12 3 3 0.18 1.53 1.25 < -11 3 3 327.08 317.04 7.03 o -10 3 3 91.74 108.31 3.71 o -9 3 3 433.72 430.65 6.92 o -8 3 3 35.49 46.80 2.23 o -7 3 3 610.80 676.50 6.61 o -6 3 3 32.41 38.83 1.54 o -5 3 3 6251.90 6559.31 26.80 o -4 3 3 166.35 158.82 3.98 o -3 3 3 17535.90 17639.90 36.33 o -2 3 3 16.12 25.64 1.24 o -1 3 3 619.45 694.21 5.03 o 0 3 3 720.56 650.07 5.06 o 1 3 3 92.29 81.57 2.09 o 2 3 3 836.78 886.21 7.51 o 3 3 3 850.04 792.86 7.39 o 4 3 3 4006.10 4194.01 19.21 o 5 3 3 443.57 462.53 5.71 o 6 3 3 1582.69 1808.81 10.50 o 7 3 3 1028.96 994.49 8.38 o 8 3 3 10.69 7.46 1.32 o 9 3 3 570.53 584.60 6.89 o 10 3 3 0.91 -0.33 1.19 < 11 3 3 0.39 1.08 1.21 < 12 3 3 15.73 16.82 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