#------------------------------------------------------------------------------ #$Date: 2017-01-18 11:18:46 +0200 (Wed, 18 Jan 2017) $ #$Revision: 190627 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/13/2101325.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_2101325 loop_ _publ_author_name 'Prang\'e, T.' 'Neuman, A.' 'Milat, M.-L.' 'Blein, J. P.' _publ_section_title ; The yellow toxins produced by Cercospora beticola. V. Structure of beticolins 2 and 4 ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 308 _journal_page_last 314 _journal_paper_doi 10.1107/S0108768194006063 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C31 H23 Cl O13' _chemical_formula_weight 638.97 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.230(6) _cell_length_b 18.921(5) _cell_length_c 8.205(3) _cell_volume 3140.6(17) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 1.546 _exptl_crystal_density_diffrn 1.352 _exptl_crystal_F_000 1320 _cod_data_source_file pa0299.cif _cod_data_source_block pa0299a _cod_depositor_comments ; Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-18 ; _cod_original_cell_volume 3140.6 _cod_database_code 2101325 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 O(1) O -.0070(2) .4671(3) .0998(7) .0027(4) C(2) C -.0788(3) .4611(4) .0960(10) .0026(6) C(3) C -.1044(3) .5322(4) .1572(11) 28(7) O(3) O -.0774(3) .5478(3) .3134(8) .0040(5) C(4) C -.1802(4) .5284(5) .1777(13) .0039(8) C(5) C -.2002(4) .4721(5) .2991(13) .0041(9) C(6) C -.1608(3) .4067(4) .2880(10) .0028(6) O(6) O -.1843(3) .3525(3) .3716(7) .0035(5) C(7) C -.1027(3) .4006(4) .2025(9) .0022(6) C(8) C -.0638(4) .3373(4) .2147(10) .0031(7) O(8) O -.0851(3) .2828(3) .2804(8) .0044(6) C(9) C .0047(3) .3413(4) .1550(11) .0030(7) C(10) C .0469(3) .2831(4) .1630(10) .0028(6) O(10) O .0263(3) .2207(3) .2155(9) .0044(6) C(11) C .1131(3) .2885(4) .1128(10) .0030(7) C(12) C .1381(3) .3540(4) .0620(9) .0025(6) C(13) C .0959(3) .4124(4) .0572(10) .0031(7) C(14) C .0297(3) .4073(4) .1026(9) .0020(6) C(15) C -.0966(4) .4512(4) -.0877(10) .0032(7) O(15) O -.1175(5) .4980(4) -.1683(9) .0086(9) C(16) C .2086(3) .3682(4) .0033(11) .0029(7) O(16) O -.0860(5) .3883(4) -.1356(9) .0080(10) C(17) C -.1026(10) .3719(7) -.3059(13) .013(2) C(1') C .3245(4) .3414(4) -.0337(9) .0027(7) O(1') O .3301(3) .3551(3) -.1819(7) .0044(6) C(2') C .3772(3) .3580(4) .0791(9) .0026(6) C(3') C .4329(4) .3961(4) .0264(10) .0032(7) O(3') O .4400(3) .4169(4) -.1291(7) .0042(6) C(4') C .4824(4) .4129(4) .1383(11) .0034(7) C(5') C .4779(4) .3939(5) .2951(11) .0042(8) C(6') C .4239(4) .3543(4) .3516(11) .0036(7) O(6') O .4240(3) .3385(3) .5135(8) .0049(6) C(7') C .3724(3) .3383(4) .2482(9) .0027(6) C(8') C .3145(4) .2976(4) .3029(9) .0028(6) O(8') O .3123(3) .2774(3) .4517(7) .0041(5) C(9') C .2628(3) .2820(4) .1972(9) .0026(6) C(10') C .2112(4) .2386(4) .2469(10) .0030(7) O(10') O .2061(3) .2127(3) .3918(7) .0039(5) C(11') C .1573(4) .2225(4) .1290(11) .0030(7) C(12') C .1855(4) .2046(4) -.0397(12) .0039(8) C(13') C .2399(4) .2475(4) -.0913(10) .0031(7) O(13') O .2532(3) .1763(3) -.0341(8) .0047(6) C(14') C .2604(3) .3074(4) .0224(10) .0028(6) C(15') C .1405(5) .1670(6) -.1571(13) .0053(10) Cl(13) Cl .12460(10) .49480(10) .0005(4) .0052(2) H(3) H -.098 .566 .042 .028 HO(3) H -.052 .548 .411 .040 H(41) H -.201 .531 .069 .039 H(42) H -.200 .573 .231 .039 H(51) H -.242 .454 .238 .041 H(52) H -.215 .495 .395 .041 HO(6) H -.158 .307 .382 .035 H(10) H -.013 .211 .288 .044 H(171) H -.086 .327 -.360 .125 H(172) H -.077 .409 -.378 .125 H(173) H -.145 .374 -.339 .125 H(03') H .408 .409 -.219 .042 H(4') H .524 .440 .105 .034 H(5') H .519 .408 .363 .042 HO(6') H .386 .319 .586 .049 H(11') H .137 .174 .146 .030 H(13') H .248 .260 -.215 .031 H(161) H .206 .381 -.121 .02 H(162) H .226 .412 .057 .029 H(15'1) H .095 .187 -.156 .053 H(15'2) H .134 .116 -.117 .053 H(15'3) H .155 .163 -.274 .053 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) O(1) C(14) 118.8(4) O(1) C(2) C(3) 105.2(5) O(1) C(2) C(7) 111.4(5) O(1) C(2) C(15) 105.1(5) C(3) C(2) C(7) 111.6(5) C(3) C(2) C(15) 110.2(5) C(7) C(2) C(15) 113.0(5) C(2) C(3) O(3) 110.3(5) C(2) C(3) C(4) 109.3(5) O(3) C(3) C(4) 107.0(5) C(3) C(4) C(5) 111.7(6) C(4) C(5) C(6) 114.0(6) C(5) C(6) O(6) 115.1(6) C(5) C(6) C(7) 124.4(6) O(6) C(6) C(7) 120.5(6) C(2) C(7) C(6) 120.2(5) C(2) C(7) C(8) 119.6(5) C(6) C(7) C(8) 120.2(6) C(7) C(8) O(8) 122.2(6) C(7) C(8) C(9) 116.8(6) O(8) C(8) C(9) 120.9(6) C(8) C(9) C(10) 121.4(6) C(8) C(9) C(14) 118.9(5) C(10) C(9) C(14) 119.5(6) C(9) C(10) O(10) 121.7(6) C(9) C(10) C(11) 120.8(6) O(10) C(10) C(11) 117.5(6) C(10) C(11) C(12) 119.7(6) C(10) C(11) C(11') 117.9(6) C(12) C(11) C(11') 122.2(6) C(11) C(12) C(13) 119.2(6) C(11) C(12) C(16) 125.8(6) C(13) C(12) C(16) 115.0(5) C(12) C(13) C(14) 121.7(6) C(12) C(13) Cl(13) 121.1(5) C(14) C(13) Cl(13) 117.2(5) O(1) C(14) C(9) 123.2(5) O(1) C(14) C(13) 117.7(5) C(9) C(14) C(13) 119.1(5) C(2) C(15) O(15) 122.1(7) C(2) C(15) O(16) 111.8(6) O(15) C(15) O(16) 126.0(8) C(15) O(16) C(17) 116.9(9) O(1') C(1') C(2') 120.8(6) O(1') C(1') C(14') 117.4(6) C(2') C(1') C(14') 121.8(5) C(1') C(2') C(3') 120.3(6) C(1') C(2') C(7') 120.7(5) C(3') C(2') C(7') 118.9(6) C(2') C(3') O(3') 121.9(6) C(2') C(3') C(4') 119.3(6) O(3') C(3') C(4') 118.8(6) C(3') C(4') C(5') 121.5(7) C(4') C(5') C(6') 120.9(7) C(5') C(6') O(6') 116.0(6) C(5') C(6') C(7') 120.2(6) O(6') C(6') C(7') 123.6(6) C(2') C(7') C(6') 119.0(6) C(2') C(7') C(8') 118.9(5) C(6') C(7') C(8') 121.9(6) C(7') C(8') O(8') 118.3(5) C(7') C(8') C(9') 121.3(5) O(8') C(8') C(9') 120.4(6) C(8') C(9') C(10') 120.5(6) C(8') C(9') C(14') 123.2(5) C(10') C(9') C(14') 116.2(5) C(9') C(10') O(10') 123.7(6) C(9') C(10') C(11') 118.7(6) O(10') C(10') C(11') 117.6(6) C(11) C(11') C(10') 108.4(5) C(11) C(11') C(12') 108.4(5) C(10') C(11') C(12') 111.1(5) C(11') C(12') O(13') 113.4(6) C(11') C(12') C(13') 115.3(6) C(11') C(12') C(15') 117.2(6) O(13') C(12') C(13') 60.0(5) O(13') C(12') C(15') 114.3(6) C(13') C(12') C(15') 122.9(7) C(12') O(13') C(13') 58.6(4) C(12') C(13') O(13') 61.4(4) C(12') C(13') C(14') 116.7(6) O(13') C(13') C(14') 116.2(5) C(1') C(14') C(9') 113.2(5) C(1') C(14') C(13') 111.2(5) C(1') C(14') C(16) 103.3(5) C(9') C(14') C(13') 110.6(5) C(9') C(14') C(16) 110.5(5) C(13') C(14') C(16) 107.6(5) C(12) C(16) C(14') 117.6(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(2) 1.456(6) O(1) C(14) 1.353(7) C(2) C(3) 1.527(10) C(2) C(7) 1.519(9) C(2) C(15) 1.562(10) C(3) O(3) 1.424(9) C(3) C(4) 1.546(9) C(4) C(5) 1.513(12) C(5) C(6) 1.474(11) C(6) O(6) 1.322(10) C(6) C(7) 1.374(9) C(7) C(8) 1.436(10) C(8) O(8) 1.241(9) C(8) C(9) 1.471(8) C(9) C(10) 1.396(8) C(9) C(14) 1.415(9) C(10) O(10) 1.324(8) C(10) C(11) 1.404(8) C(11) C(12) 1.402(8) C(11) C(11') 1.543(9) C(12) C(13) 1.397(8) C(12) C(16) 1.530(8) C(13) C(14) 1.394(8) C(13) Cl(13) 1.726(8) C(15) O(15) 1.184(9) C(15) O(16) 1.271(10) C(17) O(16) 1.470(12) C(1') O(1') 1.248(8) C(1') C(2') 1.446(8) C(1') C(14') 1.520(9) C(2') C(3') 1.405(9) C(2') C(7') 1.440(9) C(3') O(3') 1.343(9) C(3') C(4') 1.396(10) C(4') C(5') 1.339(12) C(5') C(6') 1.404(10) C(6') O(6') 1.362(10) C(6') C(7') 1.377(9) C(7') C(8') 1.472(9) C(8') O(8') 1.280(9) C(8') C(9') 1.390(9) C(9') C(10') 1.391(8) C(9') C(14') 1.513(9) C(10') O(10') 1.290(9) C(10') C(11') 1.488(10) C(11') C(12') 1.534(11) C(12') O(13') 1.471(9) C(12') C(13') 1.430(9) C(12') C(15') 1.504(12) O(13') C(13') 1.451(9) C(13') C(14') 1.526(9) C(14') C(16) 1.565(9)