#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011783.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_2011783 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 293 _journal_page_last 294 _publ_section_title ; 6,7-Bis(bromomethyl)-2,11,18,21,24-pentaoxatetracyclo[23.4.0.0^4,9^.0^12,17^] nonacosa-1(25),4(9),5,7,12(17),13,15,26,28-nonene ; loop_ _publ_author_name 'Sim, Wonbo' 'Lee, Jai Young' 'Kim, Jong Seung' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _chemical_formula_moiety 'C26 H26 Br2 O5' _chemical_formula_sum 'C26 H26 Br2 O5' _chemical_formula_weight 578.29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 8.141(2) _cell_length_b 13.7976(16) _cell_length_c 21.852(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2454.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.565 _diffrn_ambient_temperature 293(2) loop_ _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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Br1 -.35852(19) .12183(11) .11245(7) .0895(6) Uani d . 1 . . Br Br2 -.3442(2) .13257(11) -.08749(8) .0979(6) Uani d . 1 . . Br O1 .2557(11) -.0494(6) .1410(5) .066(3) Uani d . 1 . . O O2 .3377(12) -.2384(6) .1168(4) .066(3) Uani d . 1 . . O O3 .3539(11) -.3224(5) -.0018(5) .072(3) Uani d . 1 . . O O4 .3295(12) -.2149(7) -.1140(4) .075(3) Uani d . 1 B . O O5 .2500(12) -.0241(7) -.1188(5) .070(3) Uani d . 1 . . O C1 -.1668(17) .1962(8) .0906(6) .073(4) Uani d . 1 . . C H1A -.2007 .2543 .0691 .088 Uiso calc R 1 . . H H1B -.1099 .2159 .1276 .088 Uiso calc R 1 . . H C2 -.0508(16) .1389(10) .0506(7) .054(4) Uani d . 1 . . C C3 -.0540(14) .1448(8) -.0136(8) .051(3) Uani d . 1 . . C C4 -.1722(18) .2084(8) -.0484(6) .077(4) Uani d . 1 . . C H4A -.1125 .2445 -.0793 .092 Uiso calc R 1 . . H H4B -.2216 .2546 -.0205 .092 Uiso calc R 1 . . H C5 .0575(16) .0911(8) -.0458(6) .051(4) Uani d . 1 . . C H5 .0577 .0971 -.0882 .061 Uiso calc R 1 . . H C6 .1691(15) .0288(7) -.0199(7) .041(3) Uani d . 1 . . C C7 .1692(16) .0212(8) .0434(7) .046(3) Uani d . 1 . . C C8 .0636(17) .0769(9) .0758(7) .055(4) Uani d . 1 . . C H8 .0685 .0730 .1183 .066 Uiso calc R 1 . . H C9 .2874(15) -.0452(8) .0760(6) .058(4) Uani d . 1 . . C H9A .2785 -.1099 .0589 .070 Uiso calc R 1 . . H H9B .3987 -.0226 .0693 .070 Uiso calc R 1 . . H C10 .372(2) -.0963(10) .1754(6) .053(4) Uani d . 1 B . C C11 .4361(19) -.0456(11) .2251(7) .075(5) Uani d . 1 . . C H11 .4171 .0194 .2339 .090 Uiso calc R 1 A 1 H C12 .536(5) -.110(4) .2605(19) .068(13) Uiso d P .49(6) B 1 C H12 .5858 -.0835 .2950 .081 Uiso calc PR .49(6) B 1 H C12' .552(5) -.070(4) .2686(19) .076(16) Uiso d P .51(6) B 2 C H12' .5949 -.0286 .2983 .091 Uiso calc PR .51(6) B 2 H C13 .567(4) -.206(3) .2497(18) .049(11) Uiso d P .49(6) B 1 C H13 .6263 -.2438 .2769 .058 Uiso calc PR .49(6) B 1 H C13' .590(5) -.164(4) .2601(17) .070(14) Uiso d P .51(6) B 2 C H13' .6657 -.1908 .2871 .084 Uiso calc PR .51(6) B 2 H C14 .515(2) -.2365(12) .2057(8) .088(6) Uani d . 1 . . C H14 .5514 -.2982 .1952 .105 Uiso calc R 1 B 1 H C15 .4061(19) -.1944(12) .1658(8) .066(5) Uani d . 1 B . C C16 .373(2) -.3376(9) .1056(7) .082(5) Uani d . 1 . . C H16A .3399 -.3768 .1402 .098 Uiso calc R 1 . . H H16B .4901 -.3465 .0991 .098 Uiso calc R 1 . . H C17 .2796(16) -.3666(9) .0497(8) .082(5) Uani d . 1 . . C H17A .2814 -.4366 .0452 .098 Uiso calc R 1 . . H H17B .1662 -.3459 .0532 .098 Uiso calc R 1 . . H C18 .278(2) -.3570(10) -.0545(8) .096(6) Uani d . 1 . . C H18A .1637 -.3367 -.0550 .115 Uiso calc R 1 . . H H18B .2807 -.4272 -.0548 .115 Uiso calc R 1 . . H C19 .364(2) -.3183(10) -.1102(7) .087(5) Uani d . 1 . . C H19A .4817 -.3290 -.1067 .104 Uiso calc R 1 . . H H19B .3251 -.3511 -.1466 .104 Uiso calc R 1 . . H C20 .4062(16) -.1618(13) -.1570(7) .062(5) Uani d . 1 . . C C21 .508(5) -.218(3) -.1979(16) .060(12) Uiso d P .49(6) B 1 C H21 .5175 -.2852 -.1954 .072 Uiso calc PR .49(6) B 1 H C21' .525(5) -.178(4) -.200(2) .068(12) Uiso d P .51(6) B 2 C H21' .5651 -.2408 -.2022 .082 Uiso calc PR .51(6) B 2 H C22 .589(5) -.165(4) -.2403(17) .060(13) Uiso d P .49(6) B 1 C H22 .6622 -.1941 -.2671 .072 Uiso calc PR .49(6) B 1 H C22' .594(5) -.112(4) -.2404(17) .067(15) Uiso d P .51(6) B 2 C H22' .6777 -.1315 -.2670 .080 Uiso calc PR .51(6) B 2 H C23 .563(6) -.067(4) -.2436(18) .065(15) Uiso d P .49(6) B 1 C H23 .6209 -.0288 -.2711 .077 Uiso calc PR .49(6) B 1 H C23' .537(4) -.019(3) -.2405(15) .057(12) Uiso d P .51(6) B 2 C H23' .5719 .0222 -.2717 .069 Uiso calc PR .51(6) B 2 H C24 .440(5) -.024(4) -.2027(17) .058(12) Uiso d P .49(6) B 1 C H24 .4148 .0407 -.2106 .070 Uiso calc PR .49(6) B 1 H C24' .429(4) .020(3) -.1966(15) .056(11) Uiso d P .51(6) B 2 C H24' .4024 .0849 -.1921 .067 Uiso calc PR .51(6) B 2 H C25 .362(2) -.0620(11) -.1578(7) .059(4) Uani d . 1 B . C C26 .2845(16) -.0322(8) -.0559(6) .058(4) Uani d . 1 . . C H26A .3965 -.0117 -.0481 .070 Uiso calc R 1 . . H H26B .2741 -.0994 -.0433 .070 Uiso calc R 1 . . H 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 Br1 .0573(9) .0883(11) .1229(14) -.0099(11) .0183(11) -.0094(11) Br2 .0803(11) .0716(10) .1416(15) .0107(12) -.0439(12) -.0041(11) O1 .082(7) .064(6) .052(7) .025(6) .007(6) .009(5) O2 .075(7) .055(6) .070(7) .006(6) -.005(7) .009(6) O3 .069(6) .055(5) .092(8) -.012(5) -.003(8) -.009(6) O4 .066(7) .081(7) .078(7) -.001(6) .012(7) -.012(6) O5 .062(6) .093(7) .056(7) .014(6) -.003(6) .000(7) C1 .060(10) .053(7) .106(12) .003(8) .028(11) .009(9) C2 .056(9) .051(9) .054(11) -.009(9) .012(9) -.024(10) C3 .035(7) .025(7) .093(12) -.003(6) -.007(9) -.014(9) C4 .074(11) .054(8) .102(12) -.001(9) -.013(11) .004(8) C5 .055(9) .033(7) .064(10) -.005(7) -.002(9) .018(7) C6 .046(8) .031(7) .046(10) -.003(7) -.002(9) -.018(7) C7 .038(9) .049(8) .052(10) -.017(8) .002(9) -.008(8) C8 .052(9) .035(8) .077(12) -.009(7) .009(10) -.007(8) C9 .043(9) .063(9) .068(12) .020(8) -.016(9) -.009(8) C10 .064(10) .052(9) .043(10) .002(9) .003(9) .017(8) C11 .071(12) .091(12) .063(12) -.016(11) .004(9) -.018(11) C14 .095(14) .118(15) .051(12) .025(12) .024(11) .013(12) C15 .062(12) .077(13) .058(12) .005(9) .007(10) .021(11) C16 .098(12) .046(10) .102(14) .032(9) .020(13) .020(9) C17 .070(10) .038(8) .137(14) -.006(9) .014(12) -.017(11) C18 .119(15) .047(10) .122(15) .000(11) .008(14) -.029(11) C19 .069(11) .057(10) .135(16) .021(10) -.039(13) -.044(11) C20 .027(9) .117(16) .042(10) .005(9) -.006(8) -.014(10) C25 .048(10) .081(12) .048(11) -.001(10) -.006(10) .008(9) C26 .055(10) .055(9) .065(11) .002(8) -.004(9) -.004(8) 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 Br1 C1 . 1.928(12) ? Br2 C4 . 1.945(13) ? O1 C10 . 1.372(14) ? O1 C9 . 1.444(13) ? O2 C15 . 1.351(15) ? O2 C16 . 1.420(13) ? O3 C18 . 1.391(14) ? O3 C17 . 1.416(14) ? O4 C20 . 1.344(15) ? O4 C19 . 1.457(14) ? O5 C25 . 1.354(16) ? O5 C26 . 1.409(13) ? C1 C2 . 1.510(15) ? C2 C8 . 1.380(15) ? C2 C3 . 1.406(15) ? C3 C5 . 1.367(14) ? C3 C4 . 1.508(15) ? C5 C6 . 1.373(13) ? C6 C7 . 1.386(13) ? C6 C26 . 1.487(15) ? C7 C8 . 1.354(15) ? C7 C9 . 1.508(15) ? C10 C11 . 1.393(16) ? C10 C15 . 1.399(16) ? C11 C12' . 1.38(4) ? C11 C12 . 1.43(5) ? C12 C13 . 1.37(5) ? C12' C13' . 1.35(5) ? C13 C14 . 1.13(4) ? C13' C14 . 1.67(5) ? C14 C15 . 1.373(19) ? C16 C17 . 1.494(15) ? C18 C19 . 1.504(17) ? C20 C21' . 1.37(4) ? C20 C25 . 1.424(18) ? C20 C21 . 1.45(4) ? C21 C22 . 1.36(6) ? C21' C22' . 1.38(5) ? C22 C23 . 1.36(5) ? C22' C23' . 1.38(5) ? C23 C24 . 1.47(5) ? C23' C24' . 1.41(5) ? C24 C25 . 1.28(4) ? C24' C25 . 1.51(4) ? _cod_database_code 2011783