#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005714.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_2005714 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 3229 _journal_page_last 3232 _publ_section_title ; 2,4,6-Tri-O-benzyl-myo-inositol 1,3,5-Tris(dibenzylphosphate) ; _chemical_formula_sum 'C69 H69 O15 P3' _chemical_formula_structural 'C69 H69 O15 P3' _chemical_formula_weight 1231.23 _symmetry_cell_setting triclinic _symmetry_space_group_name_h-m 'P -1' _cell_length_a 14.438(2) _cell_length_b 14.508(5) _cell_length_c 16.827(1) _cell_angle_alpha 73.89(2) _cell_angle_beta 68.23(1) _cell_angle_gamma 87.44(2) _cell_volume 3138(1) _cell_formula_units_z 2 _exptl_crystal_density_diffrn 1.30 _cell_measurement_temperature 294 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P1 0.78090(6) 0.49627(6) 0.05389(5) 0.0513(3) P2 1.13073(6) 0.13503(6) -0.13455(5) 0.0476(2) P3 1.00318(6) 0.21279(6) 0.27500(5) 0.0481(2) O2 0.7969(1) 0.2189(1) 0.1538(1) 0.0496(6) O3 0.8057(1) 0.4003(1) 0.0285(1) 0.0513(6) O4 0.9307(2) 0.3489(1) -0.1166(1) 0.0544(7) O5 1.0295(1) 0.1765(1) -0.0876(1) 0.0478(6) O6 1.0952(1) 0.1403(1) 0.0582(1) 0.0436(6) O1 0.9580(1) 0.1799(1) 0.2149(1) 0.0467(6) O7 0.8656(2) 0.5576(1) 0.0387(2) 0.0695(8) O8 0.7088(2) 0.4535(2) 0.1541(2) 0.101(1) O9 0.7097(2) 0.5386(2) 0.0049(2) 0.0747(8) O10 1.1436(2) 0.0355(1) -0.0947(1) 0.0574(7) O11 1.1251(2) 0.1550(2) -0.2293(1) 0.0614(7) O12 1.2157(1) 0.2095(1) -0.1514(1) 0.0539(7) O13 0.9318(1) 0.2922(1) 0.3034(1) 0.0556(6) O14 1.1085(2) 0.2426(2) 0.2368(1) 0.0720(8) O15 0.9803(2) 0.1237(2) 0.3570(1) 0.0640(8) C2 0.8759(2) 0.2901(2) 0.1269(2) 0.0428(9) C3 0.8940(2) 0.3517(2) 0.0324(2) 0.0423(9) C4 0.9178(2) 0.2890(2) -0.0306(2) 0.0436(9) C5 1.0121(2) 0.2380(2) -0.0296(2) 0.0408(8) C6 1.0013(2) 0.1774(2) 0.0636(2) 0.0397(8) C1 0.9724(2) 0.2413(2) 0.1256(2) 0.0408(9) C7 0.7246(2) 0.2064(3) 0.2405(2) 0.063(1) C8 0.6511(2) 0.1246(2) 0.2643(2) 0.055(1) C9 0.6520(3) 0.0749(2) 0.2062(2) 0.069(1) C10 0.5795(3) 0.0019(3) 0.2306(3) 0.108(2) C11 0.5072(4) -0.0210(4) 0.3131(4) 0.135(3) C12 0.5066(4) 0.0273(4) 0.3728(4) 0.131(2) C13 0.5766(3) 0.1007(3) 0.3484(3) 0.095(2) C14 0.6434(5) 0.4980(4) 0.2069(4) 0.152(2) C15 0.5818(3) 0.4310(3) 0.2934(2) 0.078(1) C16 0.6249(3) 0.3996(3) 0.3554(3) 0.099(2) C17 0.5708(4) 0.3400(5) 0.4391(3) 0.133(2) C18 0.4766(4) 0.3155(4) 0.4615(4) 0.140(3) C19 0.4309(3) 0.3435(3) 0.4058(4) 0.120(2) C20 0.4829(3) 0.4002(3) 0.3181(3) 0.108(2) C21 0.7271(3) 0.6292(3) -0.0592(2) 0.081(1) C22 0.6341(2) 0.6560(2) -0.0780(2) 0.057(1) C23 0.5411(2) 0.6203(3) -0.0187(2) 0.077(1) C24 0.4569(3) 0.6496(3) -0.0375(3) 0.093(2) C25 0.4667(3) 0.7148(3) -0.1163(3) 0.098(2) C26 0.5583(3) 0.7505(3) -0.1760(3) 0.108(2) C27 0.6443(3) 0.7211(3) -0.1580(3) 0.081(1) C28 0.8959(4) 0.3092(3) -0.1681(2) 0.125(2) C29 0.8647(2) 0.3868(2) -0.2313(2) 0.063(1) C30 0.7941(3) 0.4454(3) -0.2022(2) 0.091(2) C31 0.7649(3) 0.5166(4) -0.2587(3) 0.129(2) C32 0.8081(3) 0.5294(3) -0.3456(3) 0.115(2) C33 0.8796(3) 0.4747(4) -0.3804(2) 0.107(2) C34 0.9100(3) 0.3999(3) -0.3217(2) 0.095(2) C35 1.1937(3) 0.1082(3) -0.2904(2) 0.080(1) C36 1.1845(3) 0.1424(2) -0.3795(2) 0.063(1) C37 1.1022(3) 0.1860(3) -0.3914(2) 0.100(2) C38 1.0949(4) 0.2119(4) -0.4734(3) 0.123(2) C39 1.1663(4) 0.1953(3) -0.5445(3) 0.109(2) C40 1.2503(4) 0.1514(3) -0.5354(2) 0.105(2) C41 1.2594(3) 0.1252(3) -0.4522(2) 0.085(1) C42 1.2881(2) 0.1866(3) -0.1088(2) 0.067(1) C43 1.3867(2) 0.2409(2) -0.1693(2) 0.054(1) C44 1.4113(3) 0.2857(3) -0.2583(2) 0.076(1) C45 1.5040(3) 0.3359(3) -0.3094(3) 0.091(2) C46 1.5716(3) 0.3393(3) -0.2708(3) 0.089(2) C47 1.5483(3) 0.2944(3) -0.1834(3) 0.091(2) C48 1.4557(3) 0.2455(3) -0.1317(2) 0.075(1) C49 1.0898(2) 0.0404(2) 0.1070(2) 0.054(1) C50 1.1937(2) 0.0142(2) 0.0993(2) 0.053(1) C51 1.2370(3) -0.0572(2) 0.0604(2) 0.071(1) C52 1.3340(3) -0.0827(3) 0.0552(3) 0.093(2) C53 1.3845(3) -0.0366(3) 0.0877(3) 0.102(2) C54 1.3436(3) 0.0351(3) 0.1247(3) 0.102(2) C55 1.2479(3) 0.0609(3) 0.1304(2) 0.076(1) C56 0.8818(3) 0.0787(3) 0.4105(2) 0.078(1) C57 0.8398(3) 0.1028(3) 0.4982(2) 0.069(1) C58 0.8735(4) 0.0579(4) 0.5639(3) 0.121(2) C59 0.8368(5) 0.0814(6) 0.6438(3) 0.182(3) C60 0.7673(5) 0.1472(5) 0.6587(3) 0.167(3) C61 0.7312(5) 0.1862(4) 0.5931(4) 0.157(3) C62 0.7693(4) 0.1647(3) 0.5127(3) 0.115(2) C63 0.9597(3) 0.3520(3) 0.3485(3) 0.093(1) C64 0.8910(2) 0.4330(2) 0.3564(2) 0.064(1) C65 0.8268(3) 0.4375(3) 0.4394(2) 0.082(1) C66 0.7694(3) 0.5142(3) 0.4479(3) 0.100(2) C67 0.7762(3) 0.5861(3) 0.3735(3) 0.105(2) C68 0.8380(4) 0.5807(3) 0.2911(3) 0.103(2) C69 0.8950(3) 0.5052(3) 0.2828(3) 0.079(1) H1 1.0238 0.2905 0.1057 0.0505 H2 0.8577 0.3274 0.1685 0.0527 H3 0.9487 0.3965 0.0153 0.0518 H4 0.8648 0.2413 -0.0125 0.0538 H5 1.0668 0.2840 -0.0495 0.0508 H6 0.9506 0.1264 0.0856 0.0491 H7 0.5974 0.5270 0.1779 0.2040 H8 0.6744 0.5468 0.2164 0.2040 H9 0.6931 0.4193 0.3396 0.1243 H10 0.6074 0.3209 0.4782 0.1732 H11 0.4477 0.2714 0.5222 0.1913 H12 0.3623 0.3253 0.4249 0.1567 H13 0.4473 0.4176 0.2763 0.1443 H14 0.7807 0.6279 -0.1121 0.1083 H15 0.7449 0.6767 -0.0356 0.1083 H16 0.5322 0.5742 0.0372 0.0957 H17 0.3922 0.6225 0.0048 0.1125 H18 0.4047 0.7322 -0.1250 0.1269 H19 0.5659 0.7959 -0.2326 0.1376 H20 0.7121 0.7486 -0.2047 0.1083 H21 0.6903 0.2637 0.2431 0.0792 H22 0.7568 0.1933 0.2821 0.0792 H23 0.7032 0.0914 0.1477 0.0874 H24 0.5839 -0.0308 0.1863 0.1365 H25 0.4599 -0.0720 0.3241 0.1771 H26 0.4565 0.0102 0.4293 0.1748 H27 0.5737 0.1356 0.3898 0.1192 H28 1.0270 0.3769 0.3170 0.1149 H29 0.9540 0.3132 0.4077 0.1149 H30 0.8233 0.3865 0.4916 0.1058 H31 0.7249 0.5183 0.5053 0.1273 H32 0.7357 0.6406 0.3798 0.1324 H33 0.8403 0.6332 0.2388 0.1282 H34 0.9408 0.5037 0.2217 0.1121 H35 0.8872 0.0091 0.4219 0.0976 H36 0.8397 0.0971 0.3787 0.0976 H37 0.9208 0.0089 0.5551 0.1538 H38 0.8642 0.0474 0.6889 0.2357 H39 0.7516 0.1644 0.7130 0.2260 H40 0.6807 0.2322 0.6027 0.2021 H41 0.7393 0.1948 0.4658 0.1690 H42 1.0624 0.0010 0.0829 0.0671 H43 1.0478 0.0307 0.1683 0.0671 H44 1.2013 -0.0898 0.0379 0.0894 H45 1.3615 -0.1330 0.0291 0.1196 H46 1.4529 -0.0535 0.0763 0.1321 H47 1.3796 0.0674 0.1499 0.1323 H48 1.2208 0.1150 0.1564 0.1049 H49 1.1799 0.0403 -0.2674 0.1058 H50 1.2608 0.1226 -0.2969 0.1058 H51 1.0486 0.1978 -0.3408 0.1297 H52 1.0369 0.2413 -0.4804 0.1570 H53 1.1586 0.2158 -0.6011 0.1362 H54 1.3024 0.1386 -0.5860 0.1409 H55 1.3207 0.0932 -0.4468 0.1186 H56 1.2977 0.1193 -0.0967 0.0841 H57 1.2655 0.2038 -0.0547 0.0841 H58 1.3653 0.2823 -0.2858 0.0929 H59 1.5184 0.3662 -0.3707 0.1125 H60 1.6342 0.3774 -0.3099 0.1182 H61 1.5958 0.2950 -0.1562 0.1159 H62 1.4404 0.2145 -0.0670 0.1034 H63 0.8364 0.2649 -0.1271 0.1675 H64 0.9431 0.2729 -0.1990 0.1675 H65 0.7634 0.4389 -0.1394 0.1136 H66 0.7132 0.5551 -0.2313 0.1690 H67 0.7800 0.5810 -0.3780 0.1375 H68 0.9096 0.4875 -0.4440 0.1438 H69 0.9646 0.3602 -0.3477 0.1336