#------------------------------------------------------------------------------ #$Date: 2020-02-22 08:09:09 +0200 (Sat, 22 Feb 2020) $ #$Revision: 248400 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557368.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_1557368 loop_ _publ_author_name 'Manickam, R.' 'Jagadeesan, G.' 'Karunakaran, J.' 'Srinivasan, G.' _publ_section_title ; 1,4-Bis(4-methoxyphenyl)naphthalene ; _journal_coeditor_code TK4061 _journal_issue 2 _journal_name_full IUCrData _journal_page_first x200212 _journal_paper_doi 10.1107/S2414314620002126 _journal_volume 5 _journal_year 2020 _chemical_formula_iupac 'C24 H20 O2' _chemical_formula_moiety 'C24 H20 O2' _chemical_formula_sum 'C24 H20 O2' _chemical_formula_weight 340.40 _chemical_name_systematic ; 1,4-Bis(4-methoxyphenyl)naphthalene ; _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 92.1110(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 21.5500(8) _cell_length_b 6.0366(2) _cell_length_c 27.4915(9) _cell_measurement_reflns_used 7894 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.12 _cell_measurement_theta_min 1.18 _cell_volume 3573.9(2) _computing_cell_refinement ; APEX2 (Bruker, 2008) ; _computing_data_collection ; APEX2 (Bruker, 2008) ; _computing_data_reduction ; SAINT (Bruker, 2008) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2020) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker Kappa APEXII CCD' _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0781 _diffrn_reflns_av_sigmaI/netI 0.0391 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 124530 _diffrn_reflns_theta_full 27.12 _diffrn_reflns_theta_max 27.12 _diffrn_reflns_theta_min 1.18 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_T_max 0.988 _exptl_absorpt_correction_T_min 0.984 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2008) ; _exptl_crystal_colour YELLOW _exptl_crystal_density_diffrn 1.265 _exptl_crystal_density_method 'not measured' _exptl_crystal_description BLOCK _exptl_crystal_F_000 1440 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.257 _refine_diff_density_min -0.281 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 473 _refine_ls_number_reflns 7894 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.1554 _refine_ls_R_factor_gt 0.0773 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+3.8143P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1995 _refine_ls_wR_factor_ref 0.2814 _reflns_number_gt 4154 _reflns_number_total 7894 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL AKMJK2_a.res in P2(1)/n CELL 0.71073 21.5500 6.0366 27.4915 90.000 92.111 90.000 ZERR 8.00 0.0008 0.0002 0.0009 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 192 160 16 MERG 2 FMAP 2 PLAN 20 OMIT 0 0 2 OMIT 0 6 1 BOND $H ACTA CONF L.S. 12 WGHT 0.123800 3.814300 FVAR 0.26073 C1 1 0.423223 0.644993 0.767036 11.00000 0.04346 0.04802 = 0.03773 -0.00057 0.00243 0.00023 AFIX 43 H1 2 0.445346 0.643067 0.738625 11.00000 -1.20000 AFIX 0 C2 1 0.435793 0.488702 0.801839 11.00000 0.04637 0.04785 = 0.04621 0.00033 0.00298 0.00565 AFIX 43 H2 2 0.465596 0.380391 0.796893 11.00000 -1.20000 AFIX 0 C3 1 0.403436 0.492671 0.845107 11.00000 0.05170 0.04933 = 0.04444 0.01164 -0.00020 0.00911 AFIX 43 H3 2 0.412205 0.387356 0.869075 11.00000 -1.20000 AFIX 0 C4 1 0.359457 0.648628 0.852359 11.00000 0.04352 0.05036 = 0.03869 0.00471 0.00132 0.00191 AFIX 43 H4 2 0.338859 0.649231 0.881496 11.00000 -1.20000 AFIX 0 C5 1 0.344140 0.810412 0.816696 11.00000 0.03540 0.04011 = 0.03146 0.00049 0.00025 -0.00072 C6 1 0.298639 0.977498 0.824459 11.00000 0.03612 0.04300 = 0.03451 -0.00607 0.00120 -0.00299 C7 1 0.290165 1.141599 0.789981 11.00000 0.04861 0.04439 = 0.04450 0.00106 0.00572 0.00449 AFIX 43 H7 2 0.261380 1.253365 0.794950 11.00000 -1.20000 AFIX 0 C8 1 0.324450 1.142536 0.747339 11.00000 0.05024 0.04411 = 0.03855 0.00738 0.00126 0.00355 AFIX 43 H8 2 0.318231 1.257439 0.725158 11.00000 -1.20000 AFIX 0 C9 1 0.366668 0.980296 0.737309 11.00000 0.03987 0.04381 = 0.02978 -0.00032 0.00011 -0.00315 C10 1 0.377701 0.809183 0.772899 11.00000 0.03766 0.03851 = 0.03160 -0.00077 -0.00117 -0.00348 C11 1 0.401479 0.986295 0.691456 11.00000 0.04219 0.04294 = 0.03224 0.00245 0.00002 0.00069 C12 1 0.395297 0.822316 0.655831 11.00000 0.04895 0.05122 = 0.03639 -0.00167 -0.00230 -0.00762 AFIX 43 H12 2 0.368575 0.703895 0.660540 11.00000 -1.20000 AFIX 0 C13 1 0.428237 0.832804 0.613607 11.00000 0.05433 0.05288 = 0.03337 -0.01004 -0.00083 -0.00577 AFIX 43 H13 2 0.423100 0.723100 0.590051 11.00000 -1.20000 AFIX 0 C14 1 0.468850 1.006634 0.606424 11.00000 0.04524 0.05187 = 0.02882 0.00169 0.00318 0.00208 C15 1 0.476142 1.168911 0.640972 11.00000 0.05839 0.04855 = 0.04218 -0.00176 0.00833 -0.01155 AFIX 43 H15 2 0.503508 1.285551 0.636393 11.00000 -1.20000 AFIX 0 C16 1 0.442264 1.157609 0.682925 11.00000 0.06532 0.04274 = 0.03571 -0.00641 0.00660 -0.00995 AFIX 43 H16 2 0.447186 1.269152 0.706080 11.00000 -1.20000 AFIX 0 C17 1 0.541412 1.177869 0.554367 11.00000 0.07373 0.08112 = 0.05042 0.00261 0.01941 -0.01487 AFIX 137 H17A 2 0.519749 1.316459 0.556050 11.00000 -1.50000 H17B 2 0.557699 1.160593 0.522554 11.00000 -1.50000 H17C 2 0.574926 1.175761 0.578355 11.00000 -1.50000 AFIX 0 C18 1 0.261245 0.974072 0.868895 11.00000 0.03514 0.04371 = 0.03698 -0.00159 0.00124 0.00064 C19 1 0.223871 0.795945 0.879836 11.00000 0.04690 0.05007 = 0.04203 -0.00790 0.00387 -0.00639 AFIX 43 H19 2 0.222323 0.674817 0.858923 11.00000 -1.20000 AFIX 0 C20 1 0.188580 0.792443 0.921103 11.00000 0.04736 0.05881 = 0.04244 -0.00307 0.00600 -0.01182 AFIX 43 H20 2 0.163670 0.670930 0.927574 11.00000 -1.20000 AFIX 0 C21 1 0.190880 0.970652 0.952291 11.00000 0.04855 0.06648 = 0.03738 -0.00426 0.01130 -0.00281 C22 1 0.227780 1.149310 0.942563 11.00000 0.06582 0.05894 = 0.05133 -0.02071 0.01319 -0.01267 AFIX 43 H22 2 0.229587 1.269118 0.963835 11.00000 -1.20000 AFIX 0 C23 1 0.262337 1.151286 0.901077 11.00000 0.05709 0.05224 = 0.04927 -0.00878 0.01284 -0.01003 AFIX 43 H23 2 0.286802 1.274007 0.894645 11.00000 -1.20000 AFIX 0 C24 1 0.121208 0.800514 1.006197 11.00000 0.07832 0.11624 = 0.05901 0.00108 0.02623 -0.02390 AFIX 137 H24A 2 0.091807 0.768899 0.980034 11.00000 -1.50000 H24B 2 0.099435 0.832343 1.035227 11.00000 -1.50000 H24C 2 0.147713 0.674494 1.011718 11.00000 -1.50000 AFIX 0 C25 1 0.645334 0.503944 0.640154 11.00000 0.04580 0.04794 = 0.04095 0.00427 0.00351 0.00114 AFIX 43 H25 2 0.666473 0.499573 0.611282 11.00000 -1.20000 AFIX 0 C26 1 0.601330 0.662092 0.646059 11.00000 0.05015 0.04396 = 0.04426 0.01224 -0.00089 0.00940 AFIX 43 H26 2 0.593363 0.765886 0.621622 11.00000 -1.20000 AFIX 0 C27 1 0.567926 0.669378 0.688808 11.00000 0.04609 0.04848 = 0.04397 0.00069 0.00391 0.00772 AFIX 43 H27 2 0.538099 0.778536 0.692842 11.00000 -1.20000 AFIX 0 C28 1 0.579199 0.516582 0.724375 11.00000 0.04426 0.04474 = 0.03819 -0.00104 0.00309 0.00176 AFIX 43 H28 2 0.556238 0.521959 0.752339 11.00000 -1.20000 AFIX 0 C29 1 0.624714 0.349861 0.720179 11.00000 0.03593 0.03564 = 0.03683 -0.00390 0.00067 -0.00266 C30 1 0.635107 0.183063 0.756649 11.00000 0.03762 0.03908 = 0.03426 -0.00047 -0.00169 -0.00020 C31 1 0.677420 0.020736 0.748321 11.00000 0.05166 0.04301 = 0.04108 0.00754 0.00265 0.00626 AFIX 43 H31 2 0.682943 -0.092524 0.771000 11.00000 -1.20000 AFIX 0 C32 1 0.712989 0.019656 0.706373 11.00000 0.04471 0.04561 = 0.04843 -0.00102 0.00320 0.00775 AFIX 43 H32 2 0.742137 -0.092056 0.702597 11.00000 -1.20000 AFIX 0 C33 1 0.705946 0.178112 0.670988 11.00000 0.03750 0.04019 = 0.03576 -0.00260 0.00031 -0.00027 C34 1 0.659812 0.345345 0.676960 11.00000 0.03509 0.03872 = 0.03574 -0.00248 -0.00076 -0.00083 C35 1 0.745353 0.173734 0.627869 11.00000 0.03998 0.04302 = 0.03782 0.00020 0.00125 0.00414 C36 1 0.747586 -0.011007 0.598483 11.00000 0.05238 0.04535 = 0.05009 -0.00330 0.00844 0.00120 AFIX 43 H36 2 0.722334 -0.131420 0.605102 11.00000 -1.20000 AFIX 0 C37 1 0.786346 -0.022934 0.559323 11.00000 0.06643 0.05359 = 0.04847 -0.01021 0.00485 0.00902 AFIX 43 H37 2 0.786318 -0.148038 0.539580 11.00000 -1.20000 AFIX 0 C38 1 0.824756 0.152794 0.550153 11.00000 0.05154 0.06390 = 0.04055 0.00799 0.01159 0.01254 C39 1 0.823138 0.340800 0.578533 11.00000 0.05211 0.05293 = 0.05233 0.00724 0.00958 -0.00058 AFIX 43 H39 2 0.848335 0.461047 0.571671 11.00000 -1.20000 AFIX 0 C40 1 0.784063 0.350347 0.617153 11.00000 0.04811 0.04610 = 0.04773 -0.00354 0.00435 -0.00036 AFIX 43 H40 2 0.783592 0.477101 0.636364 11.00000 -1.20000 AFIX 0 C41 1 0.875664 -0.037240 0.486969 11.00000 0.12553 0.11931 = 0.05626 -0.00929 0.03251 0.02929 AFIX 137 H41A 2 0.886660 -0.156486 0.508725 11.00000 -1.50000 H41B 2 0.908310 -0.015005 0.464640 11.00000 -1.50000 H41C 2 0.837865 -0.073295 0.469145 11.00000 -1.50000 AFIX 0 C42 1 0.598680 0.180668 0.801609 11.00000 0.03929 0.04225 = 0.03274 0.00071 -0.00222 0.00385 C43 1 0.560572 0.003804 0.811732 11.00000 0.06163 0.04000 = 0.04299 -0.00509 0.00666 -0.00831 AFIX 43 H43 2 0.557691 -0.112971 0.789699 11.00000 -1.20000 AFIX 0 C44 1 0.526412 -0.006404 0.853512 11.00000 0.05873 0.04483 = 0.04437 0.00381 0.00719 -0.00864 AFIX 43 H44 2 0.500753 -0.126949 0.859074 11.00000 -1.20000 AFIX 0 C45 1 0.531090 0.164799 0.886634 11.00000 0.04469 0.05128 = 0.03087 0.00153 0.00026 -0.00268 C46 1 0.568488 0.343717 0.877434 11.00000 0.05048 0.04946 = 0.03446 -0.00909 -0.00349 -0.00493 AFIX 43 H46 2 0.571059 0.460245 0.899545 11.00000 -1.20000 AFIX 0 C47 1 0.602177 0.352045 0.835793 11.00000 0.04179 0.04527 = 0.04123 -0.00242 -0.00344 -0.00536 AFIX 43 H47 2 0.627588 0.473417 0.830374 11.00000 -1.20000 AFIX 0 C48 1 0.460098 -0.007017 0.939810 11.00000 0.09980 0.08841 = 0.06610 0.00424 0.03344 -0.02700 AFIX 137 H48A 2 0.429802 -0.026739 0.913688 11.00000 -1.50000 H48B 2 0.439386 0.021995 0.969471 11.00000 -1.50000 H48C 2 0.484659 -0.139033 0.943506 11.00000 -1.50000 AFIX 0 O1 3 0.499737 1.001314 0.563465 11.00000 0.06578 0.06934 = 0.03549 -0.00481 0.01144 -0.00870 O2 3 0.157373 0.984938 0.993899 11.00000 0.08734 0.09598 = 0.05608 -0.01801 0.03471 -0.01945 O3 3 0.867127 0.157183 0.513850 11.00000 0.08327 0.09011 = 0.06181 0.00658 0.03372 0.01762 O4 3 0.499151 0.174198 0.929128 11.00000 0.06952 0.07059 = 0.04116 -0.00195 0.01500 -0.01074 HKLF 4 REM AKMJK2_a.res in P2(1)/n REM R1 = 0.0773 for 4154 Fo > 4sig(Fo) and 0.1554 for all 7894 data REM 473 parameters refined using 0 restraints END ; _cod_data_source_file tk4061sup1.cif _cod_data_source_block I _cod_original_sg_symbol_Hall '-p 2yn' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557368 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.42322(15) 0.6450(5) 0.76704(11) 0.0430(8) Uani d . 1 1 . . H H1 0.4453 0.6431 0.7386 0.052 Uiso calc R 1 1 . . C C2 0.43579(16) 0.4887(6) 0.80184(11) 0.0468(8) Uani d . 1 1 . . H H2 0.4656 0.3804 0.7969 0.056 Uiso calc R 1 1 . . C C3 0.40344(16) 0.4927(6) 0.84511(12) 0.0485(8) Uani d . 1 1 . . H H3 0.4122 0.3874 0.8691 0.058 Uiso calc R 1 1 . . C C4 0.35946(15) 0.6486(5) 0.85236(11) 0.0442(8) Uani d . 1 1 . . H H4 0.3389 0.6492 0.8815 0.053 Uiso calc R 1 1 . . C C5 0.34414(14) 0.8104(5) 0.81670(10) 0.0357(7) Uani d . 1 1 . . C C6 0.29864(14) 0.9775(5) 0.82446(10) 0.0379(7) Uani d . 1 1 . . C C7 0.29017(16) 1.1416(5) 0.78998(11) 0.0457(8) Uani d . 1 1 . . H H7 0.2614 1.2534 0.7950 0.055 Uiso calc R 1 1 . . C C8 0.32445(15) 1.1425(5) 0.74734(11) 0.0443(8) Uani d . 1 1 . . H H8 0.3182 1.2574 0.7252 0.053 Uiso calc R 1 1 . . C C9 0.36667(14) 0.9803(5) 0.73731(10) 0.0378(7) Uani d . 1 1 . . C C10 0.37770(14) 0.8092(5) 0.77290(10) 0.0360(7) Uani d . 1 1 . . C C11 0.40148(14) 0.9863(5) 0.69146(10) 0.0392(7) Uani d . 1 1 . . C C12 0.39530(16) 0.8223(6) 0.65583(11) 0.0456(8) Uani d . 1 1 . . H H12 0.3686 0.7039 0.6605 0.055 Uiso calc R 1 1 . . C C13 0.42824(16) 0.8328(6) 0.61361(11) 0.0469(8) Uani d . 1 1 . . H H13 0.4231 0.7231 0.5901 0.056 Uiso calc R 1 1 . . C C14 0.46885(15) 1.0066(6) 0.60642(10) 0.0419(8) Uani d . 1 1 . . C C15 0.47614(17) 1.1689(6) 0.64097(11) 0.0495(9) Uani d . 1 1 . . H H15 0.5035 1.2856 0.6364 0.059 Uiso calc R 1 1 . . C C16 0.44226(17) 1.1576(5) 0.68292(11) 0.0478(8) Uani d . 1 1 . . H H16 0.4472 1.2692 0.7061 0.057 Uiso calc R 1 1 . . C C17 0.5414(2) 1.1779(7) 0.55437(13) 0.0680(11) Uani d . 1 1 . . H H17A 0.5197 1.3165 0.5561 0.102 Uiso calc R 1 1 . . H H17B 0.5577 1.1606 0.5226 0.102 Uiso calc R 1 1 . . H H17C 0.5749 1.1758 0.5784 0.102 Uiso calc R 1 1 . . C C18 0.26124(14) 0.9741(5) 0.86889(10) 0.0386(7) Uani d . 1 1 . . C C19 0.22387(15) 0.7959(6) 0.87984(11) 0.0463(8) Uani d . 1 1 . . H H19 0.2223 0.6748 0.8589 0.056 Uiso calc R 1 1 . . C C20 0.18858(16) 0.7924(6) 0.92110(11) 0.0494(9) Uani d . 1 1 . . H H20 0.1637 0.6709 0.9276 0.059 Uiso calc R 1 1 . . C C21 0.19088(16) 0.9707(6) 0.95229(11) 0.0506(9) Uani d . 1 1 . . C C22 0.22778(18) 1.1493(6) 0.94256(13) 0.0584(10) Uani d . 1 1 . . H H22 0.2296 1.2691 0.9638 0.070 Uiso calc R 1 1 . . C C23 0.26234(17) 1.1513(6) 0.90108(12) 0.0526(9) Uani d . 1 1 . . H H23 0.2868 1.2740 0.8946 0.063 Uiso calc R 1 1 . . C C24 0.1212(2) 0.8005(9) 1.00620(15) 0.0839(15) Uani d . 1 1 . . H H24A 0.0918 0.7689 0.9800 0.126 Uiso calc R 1 1 . . H H24B 0.0994 0.8323 1.0352 0.126 Uiso calc R 1 1 . . H H24C 0.1477 0.6745 1.0117 0.126 Uiso calc R 1 1 . . C C25 0.64533(16) 0.5039(5) 0.64015(11) 0.0449(8) Uani d . 1 1 . . H H25 0.6665 0.4996 0.6113 0.054 Uiso calc R 1 1 . . C C26 0.60133(16) 0.6621(5) 0.64606(11) 0.0462(8) Uani d . 1 1 . . H H26 0.5934 0.7659 0.6216 0.055 Uiso calc R 1 1 . . C C27 0.56793(16) 0.6694(6) 0.68881(11) 0.0461(8) Uani d . 1 1 . . H H27 0.5381 0.7785 0.6928 0.055 Uiso calc R 1 1 . . C C28 0.57920(15) 0.5166(5) 0.72438(11) 0.0424(8) Uani d . 1 1 . . H H28 0.5562 0.5220 0.7523 0.051 Uiso calc R 1 1 . . C C29 0.62471(14) 0.3499(5) 0.72018(10) 0.0362(7) Uani d . 1 1 . . C C30 0.63511(14) 0.1831(5) 0.75665(10) 0.0371(7) Uani d . 1 1 . . C C31 0.67742(16) 0.0207(5) 0.74832(11) 0.0452(8) Uani d . 1 1 . . H H31 0.6829 -0.0925 0.7710 0.054 Uiso calc R 1 1 . . C C32 0.71299(16) 0.0197(6) 0.70637(11) 0.0462(8) Uani d . 1 1 . . H H32 0.7421 -0.0921 0.7026 0.055 Uiso calc R 1 1 . . C C33 0.70595(14) 0.1781(5) 0.67099(10) 0.0378(7) Uani d . 1 1 . . C C34 0.65981(14) 0.3453(5) 0.67696(10) 0.0366(7) Uani d . 1 1 . . C C35 0.74535(15) 0.1737(5) 0.62787(11) 0.0403(7) Uani d . 1 1 . . C C36 0.74759(17) -0.0110(6) 0.59848(12) 0.0491(8) Uani d . 1 1 . . H H36 0.7223 -0.1314 0.6051 0.059 Uiso calc R 1 1 . . C C37 0.78635(18) -0.0229(6) 0.55932(13) 0.0561(9) Uani d . 1 1 . . H H37 0.7863 -0.1480 0.5396 0.067 Uiso calc R 1 1 . . C C38 0.82476(17) 0.1528(6) 0.55015(12) 0.0517(9) Uani d . 1 1 . . C C39 0.82314(17) 0.3408(6) 0.57853(12) 0.0523(9) Uani d . 1 1 . . H H39 0.8483 0.4610 0.5717 0.063 Uiso calc R 1 1 . . C C40 0.78406(16) 0.3503(6) 0.61715(12) 0.0473(8) Uani d . 1 1 . . H H40 0.7836 0.4771 0.6364 0.057 Uiso calc R 1 1 . . C C41 0.8757(3) -0.0372(9) 0.48697(16) 0.0996(18) Uani d . 1 1 . . H H41A 0.8867 -0.1565 0.5087 0.149 Uiso calc R 1 1 . . H H41B 0.9083 -0.0150 0.4646 0.149 Uiso calc R 1 1 . . H H41C 0.8379 -0.0733 0.4691 0.149 Uiso calc R 1 1 . . C C42 0.59868(14) 0.1807(5) 0.80161(10) 0.0382(7) Uani d . 1 1 . . C C43 0.56057(17) 0.0038(5) 0.81173(12) 0.0481(8) Uani d . 1 1 . . H H43 0.5577 -0.1130 0.7897 0.058 Uiso calc R 1 1 . . C C44 0.52641(17) -0.0064(6) 0.85351(11) 0.0492(8) Uani d . 1 1 . . H H44 0.5008 -0.1269 0.8591 0.059 Uiso calc R 1 1 . . C C45 0.53109(15) 0.1648(5) 0.88663(10) 0.0423(8) Uani d . 1 1 . . C C46 0.56849(16) 0.3437(6) 0.87743(11) 0.0449(8) Uani d . 1 1 . . H H46 0.5711 0.4602 0.8995 0.054 Uiso calc R 1 1 . . C C47 0.60218(15) 0.3520(5) 0.83579(11) 0.0429(8) Uani d . 1 1 . . H H47 0.6276 0.4734 0.8304 0.051 Uiso calc R 1 1 . . C C48 0.4601(2) -0.0070(8) 0.93981(16) 0.0840(14) Uani d . 1 1 . . H H48A 0.4298 -0.0267 0.9137 0.126 Uiso calc R 1 1 . . H H48B 0.4394 0.0220 0.9695 0.126 Uiso calc R 1 1 . . H H48C 0.4847 -0.1390 0.9435 0.126 Uiso calc R 1 1 . . O O1 0.49974(12) 1.0013(4) 0.56346(8) 0.0566(7) Uani d . 1 1 . . O O2 0.15737(14) 0.9849(5) 0.99390(9) 0.0790(9) Uani d . 1 1 . . O O3 0.86713(14) 0.1572(5) 0.51385(10) 0.0776(9) Uani d . 1 1 . . O O4 0.49915(12) 0.1742(4) 0.92913(8) 0.0601(7) Uani d . 1 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0435(19) 0.0480(19) 0.0377(16) 0.0002(16) 0.0024(14) -0.0006(14) C2 0.046(2) 0.0478(19) 0.0462(18) 0.0056(16) 0.0030(15) 0.0003(15) C3 0.052(2) 0.049(2) 0.0444(18) 0.0091(17) -0.0002(15) 0.0116(15) C4 0.0435(19) 0.0504(19) 0.0387(17) 0.0019(16) 0.0013(14) 0.0047(15) C5 0.0354(16) 0.0401(16) 0.0315(15) -0.0007(14) 0.0003(12) 0.0005(12) C6 0.0361(17) 0.0430(17) 0.0345(15) -0.0030(14) 0.0012(13) -0.0061(13) C7 0.049(2) 0.0444(18) 0.0445(18) 0.0045(16) 0.0057(15) 0.0011(15) C8 0.050(2) 0.0441(18) 0.0386(17) 0.0036(16) 0.0013(14) 0.0074(14) C9 0.0399(17) 0.0438(17) 0.0298(15) -0.0032(15) 0.0001(13) -0.0003(13) C10 0.0377(17) 0.0385(16) 0.0316(15) -0.0035(14) -0.0012(12) -0.0008(12) C11 0.0422(18) 0.0429(18) 0.0322(15) 0.0007(15) 0.0000(13) 0.0025(13) C12 0.049(2) 0.0512(19) 0.0364(16) -0.0076(16) -0.0023(14) -0.0017(15) C13 0.054(2) 0.053(2) 0.0334(16) -0.0058(17) -0.0008(14) -0.0100(15) C14 0.0452(19) 0.0519(19) 0.0288(15) 0.0021(16) 0.0032(13) 0.0017(14) C15 0.058(2) 0.049(2) 0.0422(18) -0.0116(17) 0.0083(16) -0.0018(15) C16 0.065(2) 0.0427(18) 0.0357(16) -0.0100(17) 0.0066(15) -0.0064(14) C17 0.074(3) 0.081(3) 0.050(2) -0.015(2) 0.019(2) 0.003(2) C18 0.0351(17) 0.0437(17) 0.0370(16) 0.0006(14) 0.0012(13) -0.0016(13) C19 0.047(2) 0.0501(19) 0.0420(17) -0.0064(16) 0.0039(15) -0.0079(15) C20 0.047(2) 0.059(2) 0.0424(18) -0.0118(17) 0.0060(15) -0.0031(16) C21 0.049(2) 0.066(2) 0.0374(17) -0.0028(19) 0.0113(15) -0.0043(16) C22 0.066(2) 0.059(2) 0.051(2) -0.013(2) 0.0132(18) -0.0207(18) C23 0.057(2) 0.052(2) 0.0493(19) -0.0100(18) 0.0128(17) -0.0088(16) C24 0.078(3) 0.116(4) 0.059(3) -0.024(3) 0.026(2) 0.001(3) C25 0.0458(19) 0.0479(19) 0.0409(17) 0.0011(16) 0.0035(14) 0.0043(15) C26 0.050(2) 0.0440(18) 0.0443(18) 0.0094(16) -0.0009(15) 0.0122(15) C27 0.046(2) 0.0485(19) 0.0440(18) 0.0077(16) 0.0039(15) 0.0007(15) C28 0.0443(19) 0.0447(18) 0.0382(16) 0.0018(16) 0.0031(14) -0.0010(14) C29 0.0359(17) 0.0356(16) 0.0368(16) -0.0027(14) 0.0007(13) -0.0039(13) C30 0.0376(17) 0.0391(17) 0.0343(15) -0.0002(14) -0.0017(13) -0.0005(13) C31 0.052(2) 0.0430(18) 0.0411(17) 0.0063(16) 0.0026(15) 0.0075(14) C32 0.045(2) 0.0456(19) 0.0484(19) 0.0078(16) 0.0032(15) -0.0010(15) C33 0.0375(17) 0.0402(17) 0.0358(15) -0.0003(14) 0.0003(13) -0.0026(13) C34 0.0351(16) 0.0387(16) 0.0357(15) -0.0008(14) -0.0008(12) -0.0025(13) C35 0.0400(18) 0.0430(18) 0.0378(16) 0.0041(15) 0.0013(13) 0.0002(14) C36 0.052(2) 0.0454(19) 0.0501(19) 0.0012(17) 0.0084(16) -0.0033(16) C37 0.066(3) 0.054(2) 0.048(2) 0.009(2) 0.0048(18) -0.0102(17) C38 0.052(2) 0.064(2) 0.0405(18) 0.0125(19) 0.0116(16) 0.0080(17) C39 0.052(2) 0.053(2) 0.052(2) -0.0006(18) 0.0096(16) 0.0072(17) C40 0.048(2) 0.0461(19) 0.0477(19) -0.0004(16) 0.0043(15) -0.0035(15) C41 0.126(5) 0.119(4) 0.056(3) 0.029(4) 0.033(3) -0.009(3) C42 0.0393(18) 0.0422(17) 0.0327(15) 0.0039(15) -0.0022(13) 0.0007(13) C43 0.062(2) 0.0400(18) 0.0430(18) -0.0083(17) 0.0067(16) -0.0051(14) C44 0.059(2) 0.0448(19) 0.0444(18) -0.0086(17) 0.0072(16) 0.0038(15) C45 0.0447(19) 0.0513(19) 0.0309(15) -0.0027(16) 0.0003(13) 0.0015(14) C46 0.050(2) 0.0495(19) 0.0345(16) -0.0049(17) -0.0035(14) -0.0091(14) C47 0.0418(19) 0.0453(18) 0.0412(17) -0.0054(15) -0.0034(14) -0.0024(14) C48 0.100(4) 0.088(3) 0.066(3) -0.027(3) 0.033(3) 0.004(2) O1 0.0658(17) 0.0693(16) 0.0355(12) -0.0087(14) 0.0114(11) -0.0048(11) O2 0.087(2) 0.096(2) 0.0561(16) -0.0194(18) 0.0347(15) -0.0180(15) O3 0.083(2) 0.090(2) 0.0618(17) 0.0176(17) 0.0337(15) 0.0066(16) O4 0.0695(17) 0.0706(17) 0.0412(13) -0.0107(14) 0.0150(12) -0.0020(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C10 . . 121.9(3) ? C2 C1 H1 . . 119.1 ? C10 C1 H1 . . 119.1 ? C1 C2 C3 . . 119.4(3) ? C1 C2 H2 . . 120.3 ? C3 C2 H2 . . 120.3 ? C4 C3 C2 . . 120.6(3) ? C4 C3 H3 . . 119.7 ? C2 C3 H3 . . 119.7 ? C3 C4 C5 . . 121.6(3) ? C3 C4 H4 . . 119.2 ? C5 C4 H4 . . 119.2 ? C4 C5 C10 . . 117.9(3) ? C4 C5 C6 . . 121.9(3) ? C10 C5 C6 . . 120.1(3) ? C7 C6 C5 . . 118.6(3) ? C7 C6 C18 . . 120.8(3) ? C5 C6 C18 . . 120.6(3) ? C6 C7 C8 . . 121.0(3) ? C6 C7 H7 . . 119.5 ? C8 C7 H7 . . 119.5 ? C9 C8 C7 . . 122.5(3) ? C9 C8 H8 . . 118.8 ? C7 C8 H8 . . 118.8 ? C8 C9 C10 . . 118.1(3) ? C8 C9 C11 . . 120.7(3) ? C10 C9 C11 . . 121.2(3) ? C1 C10 C5 . . 118.5(3) ? C1 C10 C9 . . 121.8(3) ? C5 C10 C9 . . 119.6(3) ? C16 C11 C12 . . 117.2(3) ? C16 C11 C9 . . 120.3(3) ? C12 C11 C9 . . 122.6(3) ? C13 C12 C11 . . 121.2(3) ? C13 C12 H12 . . 119.4 ? C11 C12 H12 . . 119.4 ? C12 C13 C14 . . 120.0(3) ? C12 C13 H13 . . 120.0 ? C14 C13 H13 . . 120.0 ? C15 C14 O1 . . 124.4(3) ? C15 C14 C13 . . 120.0(3) ? O1 C14 C13 . . 115.6(3) ? C14 C15 C16 . . 119.4(3) ? C14 C15 H15 . . 120.3 ? C16 C15 H15 . . 120.3 ? C11 C16 C15 . . 122.3(3) ? C11 C16 H16 . . 118.9 ? C15 C16 H16 . . 118.9 ? O1 C17 H17A . . 109.5 ? O1 C17 H17B . . 109.5 ? H17A C17 H17B . . 109.5 ? O1 C17 H17C . . 109.5 ? H17A C17 H17C . . 109.5 ? H17B C17 H17C . . 109.5 ? C19 C18 C23 . . 117.2(3) ? C19 C18 C6 . . 121.8(3) ? C23 C18 C6 . . 121.0(3) ? C18 C19 C20 . . 122.0(3) ? C18 C19 H19 . . 119.0 ? C20 C19 H19 . . 119.0 ? C21 C20 C19 . . 119.3(3) ? C21 C20 H20 . . 120.4 ? C19 C20 H20 . . 120.4 ? C22 C21 C20 . . 120.1(3) ? C22 C21 O2 . . 116.0(3) ? C20 C21 O2 . . 124.0(3) ? C21 C22 C23 . . 120.0(3) ? C21 C22 H22 . . 120.0 ? C23 C22 H22 . . 120.0 ? C22 C23 C18 . . 121.4(3) ? C22 C23 H23 . . 119.3 ? C18 C23 H23 . . 119.3 ? O2 C24 H24A . . 109.5 ? O2 C24 H24B . . 109.5 ? H24A C24 H24B . . 109.5 ? O2 C24 H24C . . 109.5 ? H24A C24 H24C . . 109.5 ? H24B C24 H24C . . 109.5 ? C26 C25 C34 . . 121.6(3) ? C26 C25 H25 . . 119.2 ? C34 C25 H25 . . 119.2 ? C25 C26 C27 . . 120.3(3) ? C25 C26 H26 . . 119.9 ? C27 C26 H26 . . 119.9 ? C28 C27 C26 . . 119.9(3) ? C28 C27 H27 . . 120.1 ? C26 C27 H27 . . 120.1 ? C27 C28 C29 . . 122.1(3) ? C27 C28 H28 . . 119.0 ? C29 C28 H28 . . 119.0 ? C28 C29 C34 . . 118.1(3) ? C28 C29 C30 . . 122.3(3) ? C34 C29 C30 . . 119.6(3) ? C31 C30 C29 . . 118.4(3) ? C31 C30 C42 . . 120.6(3) ? C29 C30 C42 . . 121.0(3) ? C30 C31 C32 . . 121.9(3) ? C30 C31 H31 . . 119.1 ? C32 C31 H31 . . 119.1 ? C33 C32 C31 . . 122.0(3) ? C33 C32 H32 . . 119.0 ? C31 C32 H32 . . 119.0 ? C32 C33 C34 . . 118.1(3) ? C32 C33 C35 . . 120.2(3) ? C34 C33 C35 . . 121.7(3) ? C25 C34 C33 . . 122.0(3) ? C25 C34 C29 . . 118.0(3) ? C33 C34 C29 . . 119.9(3) ? C36 C35 C40 . . 117.5(3) ? C36 C35 C33 . . 121.1(3) ? C40 C35 C33 . . 121.4(3) ? C35 C36 C37 . . 122.1(3) ? C35 C36 H36 . . 119.0 ? C37 C36 H36 . . 119.0 ? C38 C37 C36 . . 119.1(3) ? C38 C37 H37 . . 120.5 ? C36 C37 H37 . . 120.5 ? C37 C38 O3 . . 124.6(3) ? C37 C38 C39 . . 120.2(3) ? O3 C38 C39 . . 115.2(3) ? C38 C39 C40 . . 119.9(3) ? C38 C39 H39 . . 120.0 ? C40 C39 H39 . . 120.0 ? C39 C40 C35 . . 121.2(3) ? C39 C40 H40 . . 119.4 ? C35 C40 H40 . . 119.4 ? O3 C41 H41A . . 109.5 ? O3 C41 H41B . . 109.5 ? H41A C41 H41B . . 109.5 ? O3 C41 H41C . . 109.5 ? H41A C41 H41C . . 109.5 ? H41B C41 H41C . . 109.5 ? C43 C42 C47 . . 117.0(3) ? C43 C42 C30 . . 120.7(3) ? C47 C42 C30 . . 122.3(3) ? C42 C43 C44 . . 122.6(3) ? C42 C43 H43 . . 118.7 ? C44 C43 H43 . . 118.7 ? C45 C44 C43 . . 119.0(3) ? C45 C44 H44 . . 120.5 ? C43 C44 H44 . . 120.5 ? C46 C45 O4 . . 115.9(3) ? C46 C45 C44 . . 119.7(3) ? O4 C45 C44 . . 124.3(3) ? C45 C46 C47 . . 120.7(3) ? C45 C46 H46 . . 119.6 ? C47 C46 H46 . . 119.6 ? C46 C47 C42 . . 120.9(3) ? C46 C47 H47 . . 119.5 ? C42 C47 H47 . . 119.5 ? O4 C48 H48A . . 109.5 ? O4 C48 H48B . . 109.5 ? H48A C48 H48B . . 109.5 ? O4 C48 H48C . . 109.5 ? H48A C48 H48C . . 109.5 ? H48B C48 H48C . . 109.5 ? C14 O1 C17 . . 117.5(3) ? C21 O2 C24 . . 117.5(3) ? C38 O3 C41 . . 118.0(4) ? C45 O4 C48 . . 117.5(3) ? 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 C1 C2 . 1.364(4) ? C1 C10 . 1.408(4) ? C1 H1 . 0.9300 ? C2 C3 . 1.401(4) ? C2 H2 . 0.9300 ? C3 C4 . 1.356(4) ? C3 H3 . 0.9300 ? C4 C5 . 1.414(4) ? C4 H4 . 0.9300 ? C5 C10 . 1.427(4) ? C5 C6 . 1.428(4) ? C6 C7 . 1.379(4) ? C6 C18 . 1.488(4) ? C7 C8 . 1.409(4) ? C7 H7 . 0.9300 ? C8 C9 . 1.372(4) ? C8 H8 . 0.9300 ? C9 C10 . 1.437(4) ? C9 C11 . 1.491(4) ? C11 C16 . 1.383(4) ? C11 C12 . 1.395(4) ? C12 C13 . 1.384(4) ? C12 H12 . 0.9300 ? C13 C14 . 1.385(5) ? C13 H13 . 0.9300 ? C14 C15 . 1.369(4) ? C14 O1 . 1.377(3) ? C15 C16 . 1.389(4) ? C15 H15 . 0.9300 ? C16 H16 . 0.9300 ? C17 O1 . 1.422(4) ? C17 H17A . 0.9600 ? C17 H17B . 0.9600 ? C17 H17C . 0.9600 ? C18 C19 . 1.383(4) ? C18 C23 . 1.388(4) ? C19 C20 . 1.389(4) ? C19 H19 . 0.9300 ? C20 C21 . 1.375(5) ? C20 H20 . 0.9300 ? C21 C22 . 1.372(5) ? C21 O2 . 1.378(4) ? C22 C23 . 1.385(5) ? C22 H22 . 0.9300 ? C23 H23 . 0.9300 ? C24 O2 . 1.407(5) ? C24 H24A . 0.9600 ? C24 H24B . 0.9600 ? C24 H24C . 0.9600 ? C25 C26 . 1.360(4) ? C25 C34 . 1.419(4) ? C25 H25 . 0.9300 ? C26 C27 . 1.401(4) ? C26 H26 . 0.9300 ? C27 C28 . 1.360(4) ? C27 H27 . 0.9300 ? C28 C29 . 1.413(4) ? C28 H28 . 0.9300 ? C29 C34 . 1.432(4) ? C29 C30 . 1.433(4) ? C30 C31 . 1.364(4) ? C30 C42 . 1.488(4) ? C31 C32 . 1.408(4) ? C31 H31 . 0.9300 ? C32 C33 . 1.369(4) ? C32 H32 . 0.9300 ? C33 C34 . 1.431(4) ? C33 C35 . 1.484(4) ? C35 C36 . 1.379(4) ? C35 C40 . 1.392(4) ? C36 C37 . 1.389(5) ? C36 H36 . 0.9300 ? C37 C38 . 1.375(5) ? C37 H37 . 0.9300 ? C38 O3 . 1.378(4) ? C38 C39 . 1.378(5) ? C39 C40 . 1.380(4) ? C39 H39 . 0.9300 ? C40 H40 . 0.9300 ? C41 O3 . 1.403(5) ? C41 H41A . 0.9600 ? C41 H41B . 0.9600 ? C41 H41C . 0.9600 ? C42 C43 . 1.382(4) ? C42 C47 . 1.398(4) ? C43 C44 . 1.388(4) ? C43 H43 . 0.9300 ? C44 C45 . 1.379(4) ? C44 H44 . 0.9300 ? C45 C46 . 1.377(4) ? C45 O4 . 1.379(3) ? C46 C47 . 1.379(4) ? C46 H46 . 0.9300 ? C47 H47 . 0.9300 ? C48 O4 . 1.418(5) ? C48 H48A . 0.9600 ? C48 H48B . 0.9600 ? C48 H48C . 0.9600 ? 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 C2 H2 Cg1 . 0.93 2.76 3.531(4) 141 C15 H15 Cg2 1_565 0.93 2.96 3.737(4) 142 C27 H27 Cg3 . 0.93 2.81 3.610(4) 145 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C10 C1 C2 C3 . . . . -1.1(5) ? C1 C2 C3 C4 . . . . 0.7(5) ? C2 C3 C4 C5 . . . . 0.7(5) ? C3 C4 C5 C10 . . . . -1.7(5) ? C3 C4 C5 C6 . . . . -178.9(3) ? C4 C5 C6 C7 . . . . 174.2(3) ? C10 C5 C6 C7 . . . . -3.0(4) ? C4 C5 C6 C18 . . . . -5.8(4) ? C10 C5 C6 C18 . . . . 177.1(3) ? C5 C6 C7 C8 . . . . 1.5(5) ? C18 C6 C7 C8 . . . . -178.5(3) ? C6 C7 C8 C9 . . . . 1.4(5) ? C7 C8 C9 C10 . . . . -2.6(5) ? C7 C8 C9 C11 . . . . 179.3(3) ? C2 C1 C10 C5 . . . . 0.1(5) ? C2 C1 C10 C9 . . . . 176.8(3) ? C4 C5 C10 C1 . . . . 1.3(4) ? C6 C5 C10 C1 . . . . 178.5(3) ? C4 C5 C10 C9 . . . . -175.5(3) ? C6 C5 C10 C9 . . . . 1.7(4) ? C8 C9 C10 C1 . . . . -175.6(3) ? C11 C9 C10 C1 . . . . 2.4(4) ? C8 C9 C10 C5 . . . . 1.1(4) ? C11 C9 C10 C5 . . . . 179.1(3) ? C8 C9 C11 C16 . . . . 63.9(4) ? C10 C9 C11 C16 . . . . -114.1(4) ? C8 C9 C11 C12 . . . . -116.7(4) ? C10 C9 C11 C12 . . . . 65.3(4) ? C16 C11 C12 C13 . . . . -0.6(5) ? C9 C11 C12 C13 . . . . 179.9(3) ? C11 C12 C13 C14 . . . . 0.9(5) ? C12 C13 C14 C15 . . . . -0.4(5) ? C12 C13 C14 O1 . . . . 179.5(3) ? O1 C14 C15 C16 . . . . 179.7(3) ? C13 C14 C15 C16 . . . . -0.3(5) ? C12 C11 C16 C15 . . . . -0.1(5) ? C9 C11 C16 C15 . . . . 179.3(3) ? C14 C15 C16 C11 . . . . 0.6(5) ? C7 C6 C18 C19 . . . . 120.9(4) ? C5 C6 C18 C19 . . . . -59.1(4) ? C7 C6 C18 C23 . . . . -58.8(4) ? C5 C6 C18 C23 . . . . 121.2(3) ? C23 C18 C19 C20 . . . . 0.1(5) ? C6 C18 C19 C20 . . . . -179.6(3) ? C18 C19 C20 C21 . . . . -0.3(5) ? C19 C20 C21 C22 . . . . -0.1(6) ? C19 C20 C21 O2 . . . . 179.4(3) ? C20 C21 C22 C23 . . . . 0.6(6) ? O2 C21 C22 C23 . . . . -178.9(3) ? C21 C22 C23 C18 . . . . -0.8(6) ? C19 C18 C23 C22 . . . . 0.4(5) ? C6 C18 C23 C22 . . . . -179.9(3) ? C34 C25 C26 C27 . . . . -1.3(5) ? C25 C26 C27 C28 . . . . -0.5(5) ? C26 C27 C28 C29 . . . . 1.0(5) ? C27 C28 C29 C34 . . . . 0.4(5) ? C27 C28 C29 C30 . . . . -177.5(3) ? C28 C29 C30 C31 . . . . 176.2(3) ? C34 C29 C30 C31 . . . . -1.6(4) ? C28 C29 C30 C42 . . . . -1.2(4) ? C34 C29 C30 C42 . . . . -179.0(3) ? C29 C30 C31 C32 . . . . 3.3(5) ? C42 C30 C31 C32 . . . . -179.4(3) ? C30 C31 C32 C33 . . . . -1.8(5) ? C31 C32 C33 C34 . . . . -1.5(5) ? C31 C32 C33 C35 . . . . 178.6(3) ? C26 C25 C34 C33 . . . . 179.9(3) ? C26 C25 C34 C29 . . . . 2.6(5) ? C32 C33 C34 C25 . . . . -174.1(3) ? C35 C33 C34 C25 . . . . 5.7(5) ? C32 C33 C34 C29 . . . . 3.0(4) ? C35 C33 C34 C29 . . . . -177.1(3) ? C28 C29 C34 C25 . . . . -2.1(4) ? C30 C29 C34 C25 . . . . 175.8(3) ? C28 C29 C34 C33 . . . . -179.4(3) ? C30 C29 C34 C33 . . . . -1.5(4) ? C32 C33 C35 C36 . . . . 56.0(4) ? C34 C33 C35 C36 . . . . -123.9(3) ? C32 C33 C35 C40 . . . . -120.3(4) ? C34 C33 C35 C40 . . . . 59.8(4) ? C40 C35 C36 C37 . . . . -0.4(5) ? C33 C35 C36 C37 . . . . -176.8(3) ? C35 C36 C37 C38 . . . . 1.5(5) ? C36 C37 C38 O3 . . . . 177.0(3) ? C36 C37 C38 C39 . . . . -2.2(5) ? C37 C38 C39 C40 . . . . 1.8(5) ? O3 C38 C39 C40 . . . . -177.5(3) ? C38 C39 C40 C35 . . . . -0.8(5) ? C36 C35 C40 C39 . . . . 0.1(5) ? C33 C35 C40 C39 . . . . 176.5(3) ? C31 C30 C42 C43 . . . . -59.6(4) ? C29 C30 C42 C43 . . . . 117.7(3) ? C31 C30 C42 C47 . . . . 119.0(3) ? C29 C30 C42 C47 . . . . -63.7(4) ? C47 C42 C43 C44 . . . . 0.5(5) ? C30 C42 C43 C44 . . . . 179.2(3) ? C42 C43 C44 C45 . . . . -0.8(5) ? C43 C44 C45 C46 . . . . 1.1(5) ? C43 C44 C45 O4 . . . . 179.4(3) ? O4 C45 C46 C47 . . . . -179.6(3) ? C44 C45 C46 C47 . . . . -1.1(5) ? C45 C46 C47 C42 . . . . 0.8(5) ? C43 C42 C47 C46 . . . . -0.5(5) ? C30 C42 C47 C46 . . . . -179.1(3) ? C15 C14 O1 C17 . . . . -0.7(5) ? C13 C14 O1 C17 . . . . 179.4(3) ? C22 C21 O2 C24 . . . . -177.2(4) ? C20 C21 O2 C24 . . . . 3.4(6) ? C37 C38 O3 C41 . . . . -5.7(6) ? C39 C38 O3 C41 . . . . 173.5(4) ? C46 C45 O4 C48 . . . . 179.9(3) ? C44 C45 O4 C48 . . . . 1.5(5) ? _cod_database_fobs_code 1557368