#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100033.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_7100033 loop_ _publ_author_name 'Feihe Huang' 'Matthew Lam' 'Eric J. Mahan' 'Arnold L. Rheingold' 'Harry W. Gibson' _publ_section_title ; Host folding during the formation of a taco complex ; _journal_name_full 'Chemical Communications' _journal_year 2005 _chemical_formula_sum 'C30 H42 O12' _chemical_formula_weight 594.64 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 97.6555(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.9525(3) _cell_length_b 11.2070(2) _cell_length_c 25.0146(4) _cell_measurement_temperature 173(2) _cell_volume 3043.06(16) _diffrn_ambient_temperature 173(2) _exptl_crystal_density_diffrn 1.298 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 7100033 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.94820(17) 0.48577(18) 0.34587(8) 0.0418(5) Uani 1 1 d . . . O2 O 1.1131(2) 0.5137(2) 0.30305(11) 0.0727(8) Uani 1 1 d . . . O3 O 0.60881(15) 0.71937(17) 0.23153(8) 0.0383(5) Uani 1 1 d . . . O4 O 0.36591(17) 0.66530(18) 0.18727(8) 0.0409(5) Uani 1 1 d . . . O5 O 0.21006(18) 0.61144(19) 0.09015(8) 0.0469(5) Uani 1 1 d . . . O6 O 0.12681(19) 0.80661(18) 0.01159(8) 0.0454(5) Uani 1 1 d . . . O7 O 0.28790(18) 1.01472(17) -0.00135(8) 0.0402(5) Uani 1 1 d . . . O8 O 0.52677(18) 1.35897(17) 0.05588(8) 0.0415(5) Uani 1 1 d . . . O9 O 0.76585(17) 1.38904(17) 0.12199(8) 0.0386(5) Uani 1 1 d . . . O10 O 1.00277(17) 1.29278(17) 0.13104(8) 0.0407(5) Uani 1 1 d . . . O11 O 1.10038(16) 1.05813(17) 0.13967(8) 0.0378(5) Uani 1 1 d . . . O12 O 0.96750(16) 0.85580(17) 0.17201(8) 0.0378(5) Uani 1 1 d . . . C1 C 0.8018(2) 0.6269(2) 0.27267(11) 0.0323(6) Uani 1 1 d . . . H1A H 0.7620 0.5765 0.2956 0.039 Uiso 1 1 calc R . . C2 C 0.9292(2) 0.6239(2) 0.27358(10) 0.0315(6) Uani 1 1 d . . . C3 C 0.9904(2) 0.6988(2) 0.24095(11) 0.0348(6) Uani 1 1 d . . . H3A H 1.0775 0.6953 0.2423 0.042 Uiso 1 1 calc R . . C4 C 0.9209(2) 0.7787(2) 0.20630(11) 0.0319(6) Uani 1 1 d . . . C5 C 0.7933(2) 0.7826(2) 0.20457(11) 0.0326(6) Uani 1 1 d . . . H5A H 0.7464 0.8374 0.1812 0.039 Uiso 1 1 calc R . . C6 C 0.7339(2) 0.7064(2) 0.23692(10) 0.0321(6) Uani 1 1 d . . . C7 C 0.5378(2) 0.6386(3) 0.25980(11) 0.0383(7) Uani 1 1 d . . . H7A H 0.5612 0.6460 0.2993 0.046 Uiso 1 1 calc R . . H7B H 0.5512 0.5551 0.2491 0.046 Uiso 1 1 calc R . . C8 C 0.4045(2) 0.6746(3) 0.24385(11) 0.0408(7) Uani 1 1 d . . . H8A H 0.3513 0.6231 0.2631 0.049 Uiso 1 1 calc R . . H8B H 0.3935 0.7579 0.2554 0.049 Uiso 1 1 calc R . . C9 C 0.3382(3) 0.5473(3) 0.16958(13) 0.0461(8) Uani 1 1 d . . . H9A H 0.2629 0.5192 0.1836 0.055 Uiso 1 1 calc R . . H9B H 0.4070 0.4934 0.1832 0.055 Uiso 1 1 calc R . . C10 C 0.3186(3) 0.5457(3) 0.10904(13) 0.0476(8) Uani 1 1 d . . . H10A H 0.3905 0.5817 0.0950 0.057 Uiso 1 1 calc R . . H10B H 0.3099 0.4623 0.0960 0.057 Uiso 1 1 calc R . . C11 C 0.1775(3) 0.5979(3) 0.03348(12) 0.0484(8) Uani 1 1 d . . . H11A H 0.1455 0.5164 0.0253 0.058 Uiso 1 1 calc R . . H11B H 0.2511 0.6095 0.0150 0.058 Uiso 1 1 calc R . . C12 C 0.0818(3) 0.6872(3) 0.01363(13) 0.0479(8) Uani 1 1 d . . . H12A H 0.0439 0.6637 -0.0230 0.057 Uiso 1 1 calc R . . H12B H 0.0164 0.6855 0.0374 0.057 Uiso 1 1 calc R . . C13 C 0.2050(3) 0.8242(3) -0.02915(13) 0.0477(8) Uani 1 1 d . . . H13A H 0.1734 0.7778 -0.0618 0.057 Uiso 1 1 calc R . . H13B H 0.2892 0.7957 -0.0160 0.057 Uiso 1 1 calc R . . C14 C 0.2089(3) 0.9536(3) -0.04296(12) 0.0456(8) Uani 1 1 d . . . H14A H 0.2405 0.9637 -0.0780 0.055 Uiso 1 1 calc R . . H14B H 0.1249 0.9878 -0.0462 0.055 Uiso 1 1 calc R . . C15 C 0.3103(2) 1.1332(2) -0.00979(11) 0.0340(6) Uani 1 1 d . . . C16 C 0.2491(2) 1.2017(3) -0.05111(12) 0.0392(7) Uani 1 1 d . . . H16A H 0.1843 1.1687 -0.0757 0.047 Uiso 1 1 calc R . . C17 C 0.2845(3) 1.3195(3) -0.05569(11) 0.0398(7) Uani 1 1 d . . . H17A H 0.2434 1.3664 -0.0842 0.048 Uiso 1 1 calc R . . C18 C 0.3768(3) 1.3710(3) -0.02073(11) 0.0393(7) Uani 1 1 d . . . H18A H 0.3999 1.4518 -0.0251 0.047 Uiso 1 1 calc R . . C19 C 0.4358(2) 1.3016(2) 0.02151(11) 0.0342(6) Uani 1 1 d . . . C20 C 0.4040(2) 1.1834(2) 0.02722(10) 0.0331(6) Uani 1 1 d . . . H20A H 0.4449 1.1367 0.0558 0.040 Uiso 1 1 calc R . . C21 C 0.5620(3) 1.3079(3) 0.10788(11) 0.0387(7) Uani 1 1 d . . . H21A H 0.6032 1.2302 0.1043 0.046 Uiso 1 1 calc R . . H21B H 0.4882 1.2942 0.1260 0.046 Uiso 1 1 calc R . . C22 C 0.6491(3) 1.3928(3) 0.14091(12) 0.0386(7) Uani 1 1 d . . . H22A H 0.6156 1.4749 0.1376 0.046 Uiso 1 1 calc R . . H22B H 0.6580 1.3695 0.1794 0.046 Uiso 1 1 calc R . . C23 C 0.8623(2) 1.4337(3) 0.16061(11) 0.0380(7) Uani 1 1 d . . . H23A H 0.8624 1.3909 0.1952 0.046 Uiso 1 1 calc R . . H23B H 0.8487 1.5196 0.1670 0.046 Uiso 1 1 calc R . . C24 C 0.9839(3) 1.4169(3) 0.14041(13) 0.0436(7) Uani 1 1 d . . . H24A H 0.9851 1.4621 0.1065 0.052 Uiso 1 1 calc R . . H24B H 1.0510 1.4475 0.1674 0.052 Uiso 1 1 calc R . . C25 C 1.1246(3) 1.2657(3) 0.12018(13) 0.0447(7) Uani 1 1 d . . . H25A H 1.1834 1.2754 0.1535 0.054 Uiso 1 1 calc R . . H25B H 1.1484 1.3217 0.0928 0.054 Uiso 1 1 calc R . . C26 C 1.1299(3) 1.1399(3) 0.09998(12) 0.0445(7) Uani 1 1 d . . . H26A H 1.0709 1.1303 0.0667 0.053 Uiso 1 1 calc R . . H26B H 1.2136 1.1228 0.0912 0.053 Uiso 1 1 calc R . . C27 C 1.1232(2) 0.9374(3) 0.12516(12) 0.0395(7) Uani 1 1 d . . . H27A H 1.2098 0.9290 0.1185 0.047 Uiso 1 1 calc R . . H27B H 1.0691 0.9163 0.0916 0.047 Uiso 1 1 calc R . . C28 C 1.0989(2) 0.8548(3) 0.16931(12) 0.0378(7) Uani 1 1 d . . . H28A H 1.1264 0.7731 0.1618 0.045 Uiso 1 1 calc R . . H28B H 1.1445 0.8816 0.2041 0.045 Uiso 1 1 calc R . . C29 C 1.0075(2) 0.5370(3) 0.30833(12) 0.0406(7) Uani 1 1 d . . . C30 C 1.0165(3) 0.3946(3) 0.37915(13) 0.0443(7) Uani 1 1 d . . . H30A H 0.9651 0.3631 0.4051 0.067 Uiso 1 1 calc R . . H30B H 1.0915 0.4298 0.3986 0.067 Uiso 1 1 calc R . . H30C H 1.0389 0.3296 0.3561 0.067 Uiso 1 1 calc R . . 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 O1 0.0364(11) 0.0484(12) 0.0397(12) 0.0057(9) 0.0020(9) 0.0061(9) O2 0.0355(13) 0.100(2) 0.0833(19) 0.0437(16) 0.0105(12) 0.0179(12) O3 0.0253(9) 0.0510(12) 0.0378(11) 0.0086(9) 0.0018(8) 0.0011(8) O4 0.0363(11) 0.0475(12) 0.0366(11) 0.0049(9) -0.0034(8) -0.0059(9) O5 0.0439(12) 0.0581(14) 0.0366(12) -0.0033(10) -0.0027(9) 0.0022(9) O6 0.0570(13) 0.0430(12) 0.0361(11) -0.0064(9) 0.0064(10) -0.0052(9) O7 0.0470(12) 0.0383(12) 0.0328(11) -0.0014(8) -0.0043(9) -0.0101(9) O8 0.0458(12) 0.0396(12) 0.0362(11) 0.0092(9) -0.0057(9) -0.0105(9) O9 0.0370(11) 0.0461(12) 0.0311(11) -0.0083(8) -0.0010(8) -0.0042(8) O10 0.0345(10) 0.0426(12) 0.0455(12) 0.0021(9) 0.0069(9) -0.0047(8) O11 0.0398(11) 0.0426(12) 0.0338(11) -0.0032(9) 0.0157(8) -0.0004(9) O12 0.0268(10) 0.0436(12) 0.0429(12) 0.0058(9) 0.0042(8) 0.0035(8) C1 0.0316(14) 0.0361(15) 0.0283(14) -0.0031(11) 0.0004(11) -0.0006(11) C2 0.0333(14) 0.0349(15) 0.0243(14) -0.0035(11) -0.0035(11) 0.0003(11) C3 0.0252(13) 0.0427(16) 0.0352(16) -0.0037(12) -0.0012(11) 0.0007(11) C4 0.0308(14) 0.0339(15) 0.0308(15) -0.0030(11) 0.0039(11) -0.0018(11) C5 0.0323(14) 0.0347(15) 0.0291(15) 0.0002(11) -0.0019(11) 0.0034(11) C6 0.0276(13) 0.0395(16) 0.0277(14) -0.0057(11) -0.0017(11) -0.0002(11) C7 0.0336(15) 0.0494(18) 0.0317(15) 0.0050(13) 0.0030(12) -0.0027(12) C8 0.0335(15) 0.0567(19) 0.0318(16) 0.0036(13) 0.0031(12) -0.0004(13) C9 0.0391(16) 0.0450(18) 0.052(2) 0.0047(14) -0.0038(14) -0.0077(13) C10 0.0410(16) 0.0487(19) 0.052(2) -0.0059(15) 0.0005(14) 0.0000(14) C11 0.058(2) 0.0492(19) 0.0358(17) -0.0035(14) -0.0004(15) -0.0063(15) C12 0.0524(18) 0.050(2) 0.0382(18) -0.0028(14) -0.0050(14) -0.0119(14) C13 0.0519(19) 0.048(2) 0.0433(18) -0.0166(15) 0.0058(15) -0.0072(14) C14 0.0543(19) 0.0490(19) 0.0312(16) -0.0073(13) -0.0024(14) -0.0144(14) C15 0.0342(14) 0.0407(17) 0.0281(14) -0.0016(12) 0.0083(11) -0.0020(12) C16 0.0320(14) 0.0502(18) 0.0332(16) 0.0008(13) -0.0036(12) -0.0006(12) C17 0.0405(16) 0.0468(18) 0.0307(15) 0.0101(13) -0.0010(12) 0.0040(13) C18 0.0415(16) 0.0384(17) 0.0367(17) 0.0079(12) 0.0004(13) -0.0001(12) C19 0.0322(14) 0.0393(16) 0.0308(15) 0.0021(12) 0.0027(11) -0.0043(12) C20 0.0316(14) 0.0419(17) 0.0253(14) 0.0048(11) 0.0022(11) -0.0016(11) C21 0.0394(15) 0.0419(17) 0.0327(15) 0.0062(12) -0.0027(12) -0.0034(12) C22 0.0417(16) 0.0384(16) 0.0345(16) 0.0012(12) 0.0008(13) 0.0010(12) C23 0.0418(16) 0.0377(16) 0.0321(15) -0.0025(12) -0.0041(12) -0.0044(12) C24 0.0468(17) 0.0371(18) 0.0450(18) 0.0005(13) -0.0011(14) -0.0095(13) C25 0.0355(15) 0.054(2) 0.0447(18) 0.0076(15) 0.0073(13) -0.0080(13) C26 0.0395(16) 0.059(2) 0.0377(17) 0.0036(14) 0.0146(13) -0.0031(14) C27 0.0288(14) 0.0512(18) 0.0399(17) -0.0094(14) 0.0105(12) 0.0019(13) C28 0.0275(14) 0.0422(17) 0.0431(17) -0.0049(13) 0.0026(12) 0.0032(12) C29 0.0294(15) 0.0505(18) 0.0404(17) 0.0028(14) -0.0009(12) 0.0023(12) C30 0.0344(16) 0.0464(18) 0.0516(19) 0.0087(14) 0.0036(13) 0.0051(12) 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 O1 C29 1.340(4) . ? O1 C30 1.460(3) . ? O2 C29 1.210(3) . ? O3 C6 1.367(3) . ? O3 C7 1.439(3) . ? O4 C9 1.414(4) . ? O4 C8 1.426(3) . ? O5 C11 1.423(4) . ? O5 C10 1.425(3) . ? O6 C12 1.429(3) . ? O6 C13 1.430(4) . ? O7 C15 1.371(3) . ? O7 C14 1.435(3) . ? O8 C19 1.385(3) . ? O8 C21 1.427(3) . ? O9 C22 1.422(3) . ? O9 C23 1.424(3) . ? O10 C25 1.429(3) . ? O10 C24 1.430(3) . ? O11 C26 1.419(3) . ? O11 C27 1.432(3) . ? O12 C4 1.364(3) . ? O12 C28 1.450(3) . ? C1 C2 1.394(4) . ? C1 C6 1.403(4) . ? C2 C3 1.401(4) . ? C2 C29 1.497(4) . ? C3 C4 1.400(4) . ? C4 C5 1.393(4) . ? C5 C6 1.395(4) . ? C7 C8 1.515(4) . ? C9 C10 1.501(4) . ? C11 C12 1.485(4) . ? C13 C14 1.493(4) . ? C15 C16 1.387(4) . ? C15 C20 1.405(4) . ? C16 C17 1.384(4) . ? C17 C18 1.372(4) . ? C18 C19 1.399(4) . ? C19 C20 1.382(4) . ? C21 C22 1.512(4) . ? C23 C24 1.498(4) . ? C25 C26 1.502(4) . ? C27 C28 1.491(4) . ? _journal_paper_doi 10.1039/b503092g