#------------------------------------------------------------------------------ #$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $ #$Revision: 176809 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/03/2300383.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300383 loop_ _publ_author_name 'Maki, Sachiko' 'Nishibori, Eiji' 'Kawaguchi, Daisuke' 'Sakata, Makoto' 'Takata, Masaki' 'Inoue, Takashi' 'Shinohara, Hisanori' _publ_section_title ; Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data ; _journal_coeditor_code he5595 _journal_issue 3 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 649 _journal_page_last 655 _journal_paper_doi 10.1107/S002188981300592X _journal_volume 46 _journal_year 2013 _chemical_formula_moiety 'Y1 C82,C7 H8' _chemical_formula_structural Y@C82,C7H8 _chemical_formula_sum 'C356 H32 Y4' _chemical_formula_weight 4663.792 _chemical_name_common yttrium_mono_metallofullerene _chemical_name_systematic ; Endohedral metallofullerene ; _space_group_IT_number 36 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 36 _symmetry_space_group_name_Hall 'C 2c -2' _symmetry_space_group_name_H-M 'C m c 21' _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 1 _cell_length_a 11.22205(6) _cell_length_b 34.8174(2) _cell_length_c 11.22569(7) _cell_measurement_temperature 300 _cell_volume 4386.13(4) _computing_cell_refinement 'SP (Nishibori et al., 2007)' _computing_molecular_graphics 'PyMOL (DeLano, 2002)' _computing_structure_refinement 'SP (Nishibori et al., 2007)' _computing_structure_solution 'GAIA (Nishibori et al., 2007)' _diffrn_ambient_temperature 300 _diffrn_detector 'Imaging Plate' _diffrn_detector_type 'FUJIFILM BAS-MS2040' _diffrn_measurement_device_type 'large Debye-Scherrer camera' _diffrn_radiation_monochromator Si(111) _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.73330 _diffrn_source synchrotron _diffrn_source_type 'SPring-8 BL02B2' _exptl_absorpt_coefficient_mu 0.325 _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.063 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2324 _pd_char_colour black _pd_instr_location ; ; _pd_meas_2theta_range_inc 0.010 _pd_meas_2theta_range_max 75.080 _pd_meas_2theta_range_min 0.010 _pd_meas_number_of_points 7508 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.010 _pd_proc_2theta_range_max 32.50 _pd_proc_2theta_range_min 3.00 _pd_proc_info_data_reduction none _pd_proc_info_excluded_regions none _pd_proc_ls_background_function 'split Pearson VII' _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_profile_function pseudo-Voigt _pd_proc_ls_prof_R_factor 0.044 _pd_proc_ls_prof_wR_factor 0.015 _pd_proc_wavelength 0.73330 _pd_spec_mounting ' capillary ' _pd_spec_mount_mode transmission _pd_spec_shape cylinder _pd_spec_size_axial 3 _pd_spec_size_equat 0.4 _refine_ls_extinction_method none _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 272 _refine_ls_number_restraints 348 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_scheme sigma _cod_data_source_file he5595.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_original_cell_volume 4386.13(7) _cod_database_code 2300383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 -x,y,z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2-y,1/2+z 7 1/2-x,1/2+y,z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Y1 0.3083 0.3233 0.3086 0.0734 -0.0812 0.0735 Y2 0.3083 0.3874 0.2446 0.0183 -0.1087 0.0137 C1 0.2341 0.3220 0.1571 0.0428 0.1313 -0.0320 C2 0.2345 0.2668 0.2079 0.0883 0.1085 -0.0782 C3 0.2212 0.1426 0.3152 -0.0053 0.0039 0.1276 C4 0.2268 0.2370 0.2261 -0.0891 -0.0944 -0.0888 C5 0.2205 0.1630 0.2870 0.0597 -0.0467 0.1158 C6 0.2254 0.2970 0.1599 -0.0561 -0.1199 -0.0428 C7 0.1566 0.2542 0.2692 0.0536 -0.0862 0.0991 C8 0.1617 0.3193 0.2063 -0.0046 -0.1337 -0.0055 C9 0.2310 0.2956 0.1792 -0.0705 0.1209 0.0570 C10 0.2352 0.1562 0.3167 0.0479 0.0353 -0.1283 C11 0.2284 0.2259 0.2455 -0.0895 0.0884 0.0986 C12 0.2352 0.1454 0.3272 -0.0216 -0.0155 -0.1320 C13 0.1592 0.2208 0.3007 -0.0384 0.0493 0.1224 C14 0.1640 0.2287 0.2973 -0.0466 -0.0608 -0.1202 C15 0.0762 0.2774 0.2967 -0.0101 0.0312 0.0729 C16 0.0817 0.2775 0.2983 -0.0131 -0.0375 -0.0777 C17 0.0762 0.2921 0.3002 0.0134 -0.0482 0.0649 C18 0.0791 0.3114 0.2821 -0.0048 -0.0838 -0.0134 C19 0.2022 0.2964 0.1911 0.0561 -0.1239 0.0536 C20 0.1621 0.3204 0.2082 -0.0096 0.1341 0.0114 C21 0.1647 0.2429 0.2837 0.0545 0.0770 -0.1110 C22 0.0780 0.2979 0.2684 -0.0016 0.0807 0.0044 C23 0.0806 0.2771 0.2891 0.0150 0.0472 -0.0695 C24 0.3015 0.0890 0.3154 -0.0501 0.0161 0.0762 C25 0.3200 0.0540 0.3198 -0.0072 0.0000 0.0000 C26 0.3268 0.0814 0.2993 0.0822 0.0000 0.0000 C27 0.3062 0.1381 0.2646 0.1092 -0.0366 0.0635 C28 0.2925 0.2884 0.1270 0.0879 -0.0831 0.0365 C29 0.3225 0.2143 0.1786 0.1331 -0.0354 0.0309 C30 0.3241 0.3286 0.0672 0.0343 -0.0486 0.0063 C31 0.2166 0.1258 0.1727 -0.0796 -0.0305 -0.0408 C32 0.2286 0.1458 0.1335 -0.0888 0.0000 0.0000 C33 0.2330 0.2050 0.0787 -0.0657 0.0000 0.0000 C34 0.2145 0.1131 0.1840 -0.0738 0.0272 0.0433 C35 0.2177 0.0790 0.2202 -0.0445 -0.0141 -0.0487 C36 0.2250 0.1310 0.1447 -0.0869 0.0000 0.0000 C37 0.2262 0.0525 0.2245 -0.0176 0.0000 0.0000 C38 0.2187 0.2266 0.0721 -0.0330 -0.0486 -0.0099 C39 0.2185 0.2225 0.0800 -0.0443 0.0508 0.0145 C40 0.2175 0.0958 0.2030 0.0639 0.0213 -0.0458 C41 0.2267 0.1913 0.0862 -0.0706 0.0000 0.0000 C42 0.2261 0.0621 0.2147 0.0432 0.0000 0.0000 C43 0.2214 0.2372 0.0681 0.0115 0.0531 -0.0036 C44 0.2163 0.1497 0.1480 0.0828 0.0358 -0.0355 C45 0.2289 0.2180 0.0617 0.0429 0.0000 0.0000 C46 0.2265 0.1703 0.1069 0.0820 0.0000 0.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group CSP C Uiso 0.00000 0.13787(3) 0.2545(12) 20.50000 0.0189 d G A 6 YSP Y Uiso 0.00000 0.1118(8) 0.43053(3) 0.82092 0.0669 d G B 5 Y1 Y Uani 0.11559 0.104(4) 0.3698(7) 0.04477 0.3134 d G B 4 Y2 Y Uani 0.11559 0.1316(8) 0.4088(7) 0.04477 0.3134 d G B 4 C1 C Uani 0.2211(3) 0.16117(8) -0.0436(2) 0.50000 0.2377 d G A 3 C2 C Uani 0.2182(3) 0.19620(8) 0.0059(2) 0.50000 0.2364 d G A 3 C3 C Uani 0.2171(2) 0.04280(6) 0.2450(2) 0.50000 0.2263 d G A 3 C4 C Uani 0.2155(3) 0.20464(6) 0.4739(3) 0.50000 0.2300 d G A 3 C5 C Uani 0.2124(1) 0.04996(6) 0.3675(2) 0.50000 0.2235 d G A 3 C6 C Uani 0.2132(3) 0.17079(8) 0.5373(3) 0.50000 0.2274 d G A 3 C7 C Uani 0.2822(2) 0.08112(8) 0.4112(2) 0.50000 0.2266 d G A 3 C8 C Uani 0.2825(2) 0.14064(13) 0.4936(2) 0.50000 0.2291 d G A 3 C9 C Uani 0.2225(3) 0.09648(9) -0.0195(3) 0.50000 0.2353 d G A 3 C10 C Uani 0.2180(2) 0.23356(8) 0.1731(2) 0.50000 0.2360 d G A 3 C11 C Uani 0.2214(3) 0.06558(6) 0.0547(3) 0.50000 0.2333 d G A 3 C12 C Uani 0.2173(2) 0.23644(8) 0.2907(2) 0.50000 0.2359 d G A 3 C13 C Uani 0.2806(2) 0.06710(7) 0.1665(2) 0.50000 0.2269 d G A 3 C14 C Uani 0.2797(2) 0.20790(7) 0.3637(2) 0.50000 0.2300 d G A 3 C15 C Uani 0.3358(2) 0.10248(11) 0.2081(3) 0.50000 0.2168 d G A 3 C16 C Uani 0.3339(2) 0.17619(12) 0.3117(3) 0.50000 0.2192 d G A 3 C17 C Uani 0.3424(2) 0.10709(11) 0.3294(3) 0.50000 0.2228 d G A 3 C18 C Uani 0.3417(2) 0.14372(14) 0.3811(3) 0.50000 0.2242 d G A 3 C19 C Uani 0.2444(1) 0.10157(7) 0.5102(2) 0.50000 0.2299 d G A 3 C20 C Uani 0.2823(2) 0.13090(11) 0.0158(3) 0.50000 0.2302 d G A 3 C21 C Uani 0.2799(2) 0.20274(10) 0.1177(2) 0.50000 0.2305 d G A 3 C22 C Uani 0.3322(2) 0.13531(12) 0.1330(3) 0.50000 0.2148 d G A 3 C23 C Uani 0.3310(2) 0.17248(12) 0.1847(4) 0.50000 0.2156 d G A 3 C24 C Uani 0.1108(3) 0.02784(6) 0.1819(2) 0.50000 0.2353 d G A 3 C25 C Uani 0.0000 0.02131(5) 0.24493(7) 0.25000 0.2313 d G A 3 C26 C Uani 0.0000 0.02592(4) 0.37120(8) 0.25000 0.2358 d G A 3 C27 C Uani 0.1034(1) 0.03971(6) 0.4313(1) 0.50000 0.2363 d G A 3 C28 C Uani 0.1311(1) 0.09271(5) 0.5686(2) 0.50000 0.2360 d G A 3 C29 C Uani 0.0650(1) 0.06056(2) 0.5285(1) 0.50000 0.2385 d G A 3 C30 C Uani 0.0654(1) 0.12277(2) 0.6181(1) 0.50000 0.2400 d G A 3 C31 C Uani 0.1074(3) 0.22903(7) 0.4669(2) 0.50000 0.1717 d G A 3 C32 C Uani 0.0000 0.21867(12) 0.5224(2) 0.25000 0.1693 d G A 3 C33 C Uani 0.0000 0.18512(6) 0.5968(13) 0.25000 0.1722 d G A 3 C34 C Uani 0.1106(3) 0.04255(7) 0.0681(2) 0.50000 0.1705 d G A 3 C35 C Uani 0.1070(2) 0.24795(8) 0.3527(2) 0.50000 0.1723 d G A 3 C36 C Uani 0.0000 0.05260(4) 0.0086(1) 0.25000 0.1669 d G A 3 C37 C Uani 0.0000 0.25428(13) 0.2902(2) 0.25000 0.1677 d G A 3 C38 C Uani 0.1048(1) 0.16142(7) 0.6050(3) 0.50000 0.1725 d G A 3 C39 C Uani 0.1129(3) 0.10678(7) -0.0880(2) 0.50000 0.1737 d G A 3 C40 C Uani 0.1075(2) 0.24190(8) 0.1044(2) 0.50000 0.1721 d G A 3 C41 C Uani 0.0000 0.08540(3) -0.0711(1) 0.25000 0.1681 d G A 3 C42 C Uani 0.0000 0.25148(5) 0.1621(1) 0.25000 0.1676 d G A 3 C43 C Uani 0.1127(3) 0.14593(7) -0.1036(2) 0.50000 0.1756 d G A 3 C44 C Uani 0.1079(2) 0.21831(12) 0.0030(2) 0.50000 0.1713 d G A 3 C45 C Uani 0.0000 0.16767(2) -0.1034(3) 0.25000 0.1695 d G A 3 C46 C Uani 0.0000 0.20683(26) -0.0513(6) 0.25000 0.1679 d G A 3 C52 C Uiso 0.50000 0.0708(45) 0.862(9) 0.60000 0.1512 d G C 1 C53 C Uiso 0.50000 0.0330(44) 0.868(9) 0.60000 0.1512 d G C 1 C54 C Uiso 0.50000 0.0106(4) 0.762(10) 1.00000 0.1512 d G C 1 C55 C Uiso 0.50000 0.0284(39) 0.653(10) 0.60000 0.1512 d G C 1 C56 C Uiso 0.50000 0.0661(46) 0.647(9) 0.60000 0.1512 d G C 1 C57 C Uiso 0.50000 0.0885(5) 0.754(15) 1.00000 0.1512 d G C 1 C58 C Uiso 0.50000 0.1281(4) 0.747(6) 1.00000 0.1512 d G C 1 H9 H Uiso 0.50000 0.0883(45) 0.945(9) 0.60000 0.1512 d G C 1 H10 H Uiso 0.50000 0.0185(44) 0.957(9) 0.60000 0.1512 d G C 1 H11 H Uiso 0.50000 -0.0214(4) 0.768(10) 1.00000 0.1512 d G C 1 H12 H Uiso 0.50000 0.0108(39) 0.570(10) 0.60000 0.1512 d G C 1 H13 H Uiso 0.50000 0.0805(46) 0.558(9) 0.60000 0.1512 d G C 1 H14 H Uiso 0.42(1) 0.1394(4) 0.791(6) 0.30000 0.1512 d G C 1 H15 H Uiso 0.50000 0.1369(4) 0.654(6) 0.60000 0.1512 d G C 1 H16 H Uiso 0.58(1) 0.1394(4) 0.791(6) 0.30000 0.1512 d G C 1 C67 C Uiso 0.392(4) 0.0685(12) 0.756(20) 0.40000 0.1512 d G C 2 C68 C Uiso 0.392(4) 0.0306(12) 0.758(14) 0.40000 0.1512 d G C 2 H24 H Uiso 0.306(4) 0.0845(12) 0.753(20) 0.40000 0.1512 d G C 2 H25 H Uiso 0.306(4) 0.0146(12) 0.761(14) 0.40000 0.1512 d G C 2 H29 H Uiso 0.45(1) 0.1371(4) 0.666(6) 0.20000 0.1512 d G C 2 H30 H Uiso 0.59(1) 0.1385(4) 0.745(6) 0.20000 0.1512 d G C 2 H31 H Uiso 0.45(1) 0.1400(4) 0.825(6) 0.20000 0.1512 d G C 2 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0064 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -1.1532 0.9356 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C2 C1 C20 119.41 . . no C2 C1 C43 119.48 . . no C20 C1 C43 110.02 . . no C1 C2 C21 119.31 . . no C1 C2 C44 119.45 . . no C21 C2 C44 109.97 . . no C5 C3 C13 121.67 . . no C5 C3 C24 120.15 . . no C13 C3 C24 108.54 . . no C6 C4 C14 121.48 . . no C6 C4 C31 120.14 . . no C14 C4 C31 108.63 . . no C3 C5 C7 116.96 . . no C3 C5 C27 118.02 . . no C7 C5 C27 118.50 . . no C4 C6 C8 116.85 . . no C4 C6 C38 118.19 . . no C8 C6 C38 118.40 . . no C5 C7 C17 120.73 . . no C5 C7 C19 119.91 . . no C17 C7 C19 109.20 . . no C6 C8 C18 120.84 . . no C6 C8 C19 120.02 . . no C18 C8 C19 108.86 . . no C11 C9 C20 119.83 . . no C11 C9 C39 119.82 . . no C20 C9 C39 109.14 . . no C12 C10 C21 119.75 . . no C12 C10 C40 119.79 . . no C21 C10 C40 109.12 . . no C9 C11 C13 120.46 . . no C9 C11 C34 119.72 . . no C13 C11 C34 108.76 . . no C10 C12 C14 120.21 . . no C10 C12 C35 119.73 . . no C14 C12 C35 108.73 . . no C3 C13 C11 107.01 . . no C3 C13 C15 121.38 . . no C11 C13 C15 120.92 . . no C4 C14 C12 107.18 . . no C4 C14 C16 121.25 . . no C12 C14 C16 120.86 . . no C13 C15 C17 116.10 . . no C13 C15 C22 118.57 . . no C17 C15 C22 119.73 . . no C14 C16 C18 116.30 . . no C14 C16 C23 118.69 . . no C18 C16 C23 119.42 . . no C7 C17 C15 121.88 . . no C7 C17 C18 107.55 . . no C15 C17 C18 121.12 . . no C8 C18 C16 122.13 . . no C8 C18 C17 107.45 . . no C16 C18 C17 120.91 . . no C7 C19 C8 106.92 . . no C7 C19 C28 121.11 . . no C8 C19 C28 121.05 . . no C1 C20 C9 105.32 . . no C1 C20 C22 122.50 . . no C9 C20 C22 121.73 . . no C2 C21 C10 105.28 . . no C2 C21 C23 122.40 . . no C10 C21 C23 121.82 . . no C15 C22 C20 117.90 . . no C15 C22 C23 119.44 . . no C20 C22 C23 117.91 . . no C16 C23 C21 118.10 . . no C16 C23 C22 119.31 . . no C21 C23 C22 117.74 . . no C3 C24 C34 108.31 . . no C5 C27 C29 121.36 . . no C19 C28 C29 118.64 . . no C19 C28 C30 118.64 . . no C29 C28 C30 116.27 . . no C27 C29 C28 120.24 . . no C27 C29 C29 108.20 . 3_555 no C28 C29 C29 121.58 . 3_555 no C28 C30 C38 120.23 . . no C28 C30 C30 121.89 . 3_555 no C30 C30 C38 108.09 3_555 . no C4 C31 C35 108.14 . . no C11 C34 C24 107.05 . . no C12 C35 C31 107.03 . . no C6 C38 C30 121.31 . . no C9 C39 C43 107.76 . . no C10 C40 C44 107.65 . . no C1 C43 C39 107.13 . . no C2 C44 C40 107.07 . . no C53 C52 C57 119.60 . . no C52 C53 C54 120.33 . . no C53 C54 C55 120.42 . . no C68 C54 C68 120.14 . 3_655 no C54 C55 C56 119.25 . . no C55 C56 C57 120.20 . . no C52 C57 C56 120.20 . . no C52 C57 C58 119.94 . . no C56 C57 C58 119.85 . . no C58 C57 C67 119.97 . . no C58 C57 C67 119.97 . 3_655 no C67 C57 C67 120.01 . 3_655 no C57 C67 C68 119.78 . . no C54 C68 C67 119.82 . . no C53 C52 H9 120.00 . . no C57 C52 H9 121.00 . . no C52 C53 H10 119.00 . . no C54 C53 H10 121.00 . . no C53 C54 H11 120.00 . . no C55 C54 H11 120.00 . . no C68 C54 H11 120.00 . . no C68 C54 H11 120.00 3_655 . no C54 C55 H12 121.00 . . no C56 C55 H12 120.00 . . no C55 C56 H13 121.00 . . no C57 C56 H13 119.00 . . no C57 C58 H15 110.00 . . no C57 C58 H14 109.00 . . no C57 C58 H16 109.00 . . no C57 C58 H29 109.00 . . no C57 C58 H30 110.00 . . no C57 C58 H31 109.00 . . no C57 C58 H29 109.00 . 3_655 no C57 C58 H30 110.00 . 3_655 no C57 C58 H31 109.00 . 3_655 no H14 C58 H16 110.00 . . no H29 C58 H30 111.00 . . no H29 C58 H31 106.00 . . no H29 C58 H29 61.00 . 3_655 no H29 C58 H30 54.00 . 3_655 no H29 C58 H31 142.00 . 3_655 no H30 C58 H31 111.00 . . no H29 C58 H30 54.00 3_655 . no H30 C58 H30 140.00 . 3_655 no H30 C58 H31 55.00 . 3_655 no H29 C58 H31 142.00 3_655 . no H30 C58 H31 55.00 3_655 . no H31 C58 H31 60.00 . 3_655 no H29 C58 H30 111.00 3_655 3_655 no H29 C58 H31 106.00 3_655 3_655 no H30 C58 H31 111.00 3_655 3_655 no C57 C67 H24 120.00 . . no C68 C67 H24 120.00 . . no C54 C68 H25 120.00 . . no C67 C68 H25 120.00 . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C20 1.4237 . no C1 C43 1.4883 . no C1 C2 1.3407 . no C2 C44 1.4580 . no C2 C21 1.4513 . no C3 C24 1.4819 . no C3 C13 1.4143 . no C3 C5 1.3986 . no C4 C31 1.4829 . no C4 C6 1.3770 . no C4 C14 1.4361 . no C5 C7 1.4252 . no C5 C27 1.4617 . no C6 C38 1.4710 . no C6 C8 1.3955 . no C7 C19 1.3864 . no C7 C17 1.4551 . no C8 C18 1.4310 . no C8 C19 1.4381 . no C9 C39 1.4942 . no C9 C20 1.4295 . no C9 C11 1.3607 . no C10 C21 1.4215 . no C10 C12 1.3240 . no C10 C40 1.4889 . no C11 C13 1.4210 . no C11 C34 1.4872 . no C12 C14 1.4661 . no C12 C35 1.4755 . no C13 C15 1.4558 . no C14 C16 1.3891 . no C15 C22 1.4209 . no C15 C17 1.3731 . no C16 C18 1.3757 . no C16 C23 1.4319 . no C17 C18 1.4012 . no C19 C28 1.4634 . no C20 C22 1.4381 . no C21 C23 1.4158 . no C22 C23 1.4184 . no C24 C34 1.3763 . no C24 C25 1.4486 . no C25 C26 1.4265 . no C26 C27 1.4255 . no C26 C27 1.4255 3_555 no C27 C29 1.3796 . no C28 C29 1.4163 . no C28 C30 1.3956 . no C29 C29 1.4589 3_555 no C30 C30 1.4678 3_555 no C30 C38 1.4241 . no C31 C32 1.4039 . no C31 C35 1.4413 . no C32 C33 1.4360 . no C33 C38 1.4396 . no C33 C38 1.4396 3_555 no C34 C36 1.4523 . no C35 C37 1.4081 . no C36 C41 1.4507 . no C37 C42 1.4413 . no C39 C41 1.4817 . no C39 C43 1.3743 . no C40 C44 1.4037 . no C40 C42 1.4093 . no C43 C45 1.4739 . no C44 C46 1.4136 . no C45 C46 1.4826 . no C52 C53 1.3248 . no C52 C57 1.3569 . no C53 C54 1.4227 . no C54 C55 1.3654 . no C54 C68 1.3985 . no C54 C68 1.3985 3_655 no C55 C56 1.3248 . no C56 C57 1.4340 . no C57 C58 1.3810 . no C57 C67 1.3994 . no C57 C67 1.3994 3_655 no C67 C68 1.3198 . no C52 H9 1.1000 . no C53 H10 1.1100 . no C54 H11 1.1200 . no C55 H12 1.1100 . no C56 H13 1.1300 . no C58 H15 1.0900 . no C58 H14 1.1000 . no C58 H16 1.1000 . no C58 H29 1.1100 . no C58 H30 1.0700 . no C58 H31 1.1200 . no C58 H29 1.1100 3_655 no C58 H30 1.0700 3_655 no C58 H31 1.1200 3_655 no C67 H24 1.1200 . no C68 H25 1.1100 . no