data_2011581 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1396 _journal_page_last 1398 _publ_section_title ; 1D-3,4-Bis(O-diphenylmethylphosphonio)-1,2,5,6-tetra-O-methyl- chiro-inositol diiodide ; loop_ _publ_author_name 'Gainsford, Graeme J.' 'Lensink, Cornelis' 'Hart, Joanne B.' 'Falshaw, Andrew' _chemical_formula_moiety 'C36 H44 O6 P2 2+ , 2I- ' _chemical_formula_sum 'C36 H44 I2 O6 P2' _chemical_formula_weight 888.45 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.306(3) _cell_length_b 12.953(4) _cell_length_c 28.826(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3848(2) _cell_formula_units_Z 4 _cell_measurement_temperature 163(2) _exptl_crystal_density_diffrn 1.534 _diffrn_ambient_temperature 163(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 I1 .895228(17) .464739(14) .996533(6) .02801(5) Uani d . 1 . . I I2 .266148(18) .492371(13) .756443(6) .03257(5) Uani d . 1 . . I P1 .95141(7) .65523(5) .85405(2) .02222(14) Uani d . 1 . . P P2 1.18966(7) .29144(5) .90589(2) .02139(14) Uani d . 1 . . P O1 .95197(17) .53972(14) .87088(6) .0237(4) Uani d . 1 . . O O2 1.09757(18) .36453(13) .87691(6) .0230(4) Uani d . 1 . . O O3 .97514(19) .17180(14) .86722(6) .0272(4) Uani d . 1 . . O O4 .7128(2) .24993(15) .88158(7) .0329(5) Uani d . 1 . . O O5 .7783(2) .35807(16) .76729(7) .0379(5) Uani d . 1 . . O O6 .72620(17) .53935(14) .81902(6) .0277(4) Uani d . 1 . . O C1 .9130(2) .44944(19) .84421(9) .0228(5) Uani d . 1 . . C H1 .9537 .4510 .8127 .027 Uiso calc R 1 . . H C2 .9585(2) .3543(2) .87104(9) .0208(5) Uani d . 1 . . C H2 .9151 .3519 .9021 .025 Uiso calc R 1 . . H C3 .9227(3) .2577(2) .84278(9) .0243(6) Uani d . 1 . . C H3 .9638 .2621 .8114 .029 Uiso calc R 1 . . H C4 .7757(3) .2526(2) .83745(9) .0277(6) Uani d . 1 . . C H4 .7515 .1899 .8192 .033 Uiso calc R 1 . . H C5 .7254(3) .3495(2) .81278(9) .0306(6) Uani d . 1 . . C H5 .6286 .3468 .8109 .037 Uiso calc R 1 . . H C6 .7666(3) .44507(19) .84010(9) .0245(5) Uani d . 1 . . C H6 .7285 .4410 .8720 .029 Uiso calc R 1 . . H C10 .9680(3) .6669(2) .79251(9) .0312(6) Uani d . 1 . . C H10A 1.0428 .6263 .7821 .037 Uiso calc R 1 . . H H10B .9810 .7396 .7843 .037 Uiso calc R 1 . . H H10C .8892 .6412 .7774 .037 Uiso calc R 1 . . H C20 1.1142(3) .2289(2) .95374(8) .0269(6) Uani d . 1 . . C H20A 1.0684 .2802 .9726 .032 Uiso calc R 1 . . H H20B 1.1804 .1946 .9727 .032 Uiso calc R 1 . . H H20C 1.0521 .1775 .9423 .032 Uiso calc R 1 . . H C31 .9915(3) .0811(2) .83915(12) .0406(8) Uani d . 1 . . C H31A 1.0279 .0253 .8581 .053 Uiso calc R 1 . . H H31B 1.0506 .0964 .8134 .053 Uiso calc R 1 . . H H31C .9071 .0596 .8268 .053 Uiso calc R 1 . . H C41 .6870(4) .1491(3) .89990(14) .0522(10) Uani d . 1 . . C H41A .6453 .1556 .9303 .068 Uiso calc R 1 . . H H41B .7688 .1112 .9032 .068 Uiso calc R 1 . . H H41C .6294 .1117 .8787 .068 Uiso calc R 1 . . H C51 .6993(4) .3109(3) .73230(11) .0532(10) Uani d . 1 . . C H51A .7403 .3199 .7019 .069 Uiso calc R 1 . . H H51B .6134 .3434 .7321 .069 Uiso calc R 1 . . H H51C .6901 .2370 .7390 .069 Uiso calc R 1 . . H C61 .5942(3) .5642(2) .82917(11) .0372(7) Uani d . 1 . . C H61A .5708 .6289 .8137 .048 Uiso calc R 1 . . H H61B .5835 .5721 .8628 .048 Uiso calc R 1 . . H H61C .5377 .5086 .8180 .048 Uiso calc R 1 . . H C111 1.0912(3) .7082(2) .88201(9) .0246(6) Uani d . 1 . . C C112 1.0845(3) .7991(2) .90796(11) .0366(7) Uani d . 1 . . C H112 1.0042 .8345 .9111 .044 Uiso calc R 1 . . H C113 1.1942(3) .8373(3) .92887(12) .0450(8) Uani d . 1 . . C H113 1.1899 .8995 .9462 .054 Uiso calc R 1 . . H C114 1.3097(3) .7861(3) .92477(12) .0444(8) Uani d . 1 . . C H114 1.3846 .8116 .9402 .053 Uiso calc R 1 . . H C115 1.3180(3) .6974(3) .89831(13) .0465(9) Uani d . 1 . . C H115 1.3990 .6631 .8951 .056 Uiso calc R 1 . . H C116 1.2088(3) .6581(2) .87634(11) .0368(7) Uani d . 1 . . C H116 1.2147 .5978 .8577 .044 Uiso calc R 1 . . H C121 .8156(3) .7258(2) .87562(9) .0233(6) Uani d . 1 . . C C122 .7643(3) .8066(2) .84944(10) .0300(6) Uani d . 1 . . C H122 .7908 .8160 .8182 .036 Uiso calc R 1 . . H C123 .6749(3) .8726(2) .86906(11) .0360(7) Uani d . 1 . . C H123 .6404 .9281 .8514 .043 Uiso calc R 1 . . H C124 .6352(3) .8577(2) .91474(11) .0357(7) Uani d . 1 . . C H124 .5746 .9038 .9284 .043 Uiso calc R 1 . . H C125 .6842(3) .7754(2) .94034(11) .0360(7) Uani d . 1 . . C H125 .6551 .7648 .9712 .043 Uiso calc R 1 . . H C126 .7742(3) .7093(2) .92144(9) .0301(6) Uani d . 1 . . C H126 .8078 .6534 .9391 .036 Uiso calc R 1 . . H C211 1.2674(3) .2035(2) .86730(9) .0245(5) Uani d . 1 . . C C212 1.2999(3) .2409(2) .82289(10) .0399(8) Uani d . 1 . . C H212 1.2787 .3095 .8141 .048 Uiso calc R 1 . . H C213 1.3633(4) .1758(3) .79233(11) .0513(10) Uani d . 1 . . C H213 1.3863 .2001 .7624 .062 Uiso calc R 1 . . H C214 1.3937(3) .0745(3) .80511(11) .0466(8) Uani d . 1 . . C H214 1.4372 .0303 .7839 .056 Uiso calc R 1 . . H C215 1.3605(3) .0394(2) .84817(10) .0388(7) Uani d . 1 . . C H215 1.3813 -.0296 .8566 .047 Uiso calc R 1 . . H C216 1.2970(3) .1025(2) .88008(9) .0305(6) Uani d . 1 . . C H216 1.2743 .0772 .9099 .037 Uiso calc R 1 . . H C221 1.3098(3) .3760(2) .93001(9) .0251(6) Uani d . 1 . . C C222 1.4404(3) .3571(2) .92423(9) .0298(6) Uani d . 1 . . C H222 1.4685 .3032 .9042 .036 Uiso calc R 1 . . H C223 1.5301(3) .4164(2) .94754(10) .0352(7) Uani d . 1 . . C H223 1.6201 .4029 .9436 .042 Uiso calc R 1 . . H C224 1.4914(3) .4942(3) .97617(10) .0423(8) Uani d . 1 . . C H224 1.5545 .5345 .9920 .051 Uiso calc R 1 . . H C225 1.3614(3) .5148(3) .98232(12) .0491(9) Uani d . 1 . . C H225 1.3349 .5693 1.0022 .059 Uiso calc R 1 . . H C226 1.2692(3) .4558(2) .95945(11) .0397(7) Uani d . 1 . . C H226 1.1794 .4693 .9637 .048 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 I1 .02670(8) .03420(10) .02314(8) .00227(7) .00374(7) -.00260(7) I2 .03763(10) .03190(10) .02819(9) .00301(8) -.00024(7) .00211(7) P1 .0237(4) .0222(3) .0207(3) .0025(3) .0001(3) .0000(3) P2 .0208(3) .0232(3) .0202(3) .0038(3) -.0006(3) -.0003(3) O1 .0275(9) .0198(9) .0238(9) .0014(8) -.0040(7) -.0014(7) O2 .0201(9) .0240(10) .0248(9) .0017(8) -.0037(8) .0006(7) O3 .0293(11) .0227(10) .0296(10) .0019(8) -.0063(8) -.0029(8) O4 .0304(11) .0305(11) .0376(12) -.0064(9) .0027(9) .0004(9) O5 .0481(13) .0398(11) .0257(10) -.0005(10) -.0113(9) -.0047(8) O6 .0240(9) .0274(9) .0317(9) .0064(8) -.0046(8) .0022(8) C1 .0223(13) .0225(13) .0236(12) -.0014(10) -.0039(10) -.0053(10) C2 .0173(12) .0230(13) .0221(13) .0013(10) -.0031(10) -.0016(10) C3 .0271(16) .0212(13) .0246(13) .0036(11) -.0033(11) -.0024(11) C4 .0281(14) .0259(14) .0291(14) -.0022(12) -.0058(12) -.0056(11) C5 .0284(15) .0309(15) .0325(15) -.0017(12) -.0078(12) -.0050(12) C6 .0228(13) .0250(14) .0255(13) .0041(11) -.0024(10) -.0012(10) C10 .0344(16) .0380(17) .0212(13) .0040(13) .0036(12) .0020(12) C20 .0315(15) .0313(14) .0180(12) .0020(12) .0014(11) .0028(10) C31 .0457(19) .0220(15) .054(2) .0057(14) -.0156(16) -.0078(14) C41 .048(2) .0391(19) .069(3) -.0022(17) .0160(19) .0140(18) C51 .080(3) .0404(19) .0392(19) .0116(18) -.0310(18) -.0115(15) C61 .0233(15) .0404(18) .0480(18) .0108(13) -.0056(13) .0014(13) C111 .0239(14) .0237(14) .0263(14) -.0030(11) .0006(12) .0006(11) C112 .0267(16) .0354(17) .0477(18) -.0040(13) .0028(14) -.0079(14) C113 .0402(19) .0441(19) .051(2) -.0126(15) .0094(15) -.0225(16) C114 .0307(17) .056(2) .047(2) -.0151(15) .0033(15) -.0107(17) C115 .0239(16) .057(2) .059(2) .0009(15) .0021(15) -.0150(18) C116 .0307(17) .0387(17) .0411(18) .0029(14) -.0013(14) -.0139(14) C121 .0201(13) .0230(13) .0269(14) .0017(10) .0030(11) -.0020(11) C122 .0276(15) .0293(15) .0331(15) .0045(12) .0014(12) .0048(11) C123 .0311(16) .0255(16) .051(2) .0039(12) .0032(14) .0032(14) C124 .0277(17) .0297(16) .0498(19) -.0007(12) .0066(13) -.0117(14) C125 .0364(17) .0371(17) .0344(16) -.0070(14) .0065(13) -.0045(13) C126 .0303(15) .0328(15) .0272(14) .0016(13) .0002(12) .0016(11) C211 .0246(13) .0267(14) .0223(13) .0040(12) .0018(11) -.0043(10) C212 .058(2) .0289(16) .0330(16) .0017(15) .0093(15) .0025(13) C213 .075(3) .049(2) .0305(17) -.0009(18) .0240(17) -.0037(15) C214 .051(2) .0430(19) .0462(19) .0079(17) .0151(17) -.0117(15) C215 .0406(18) .0325(16) .0434(17) .0129(13) -.0028(13) -.0055(14) C216 .0333(16) .0341(16) .0239(14) .0079(13) -.0021(12) -.0009(11) C221 .0230(14) .0291(15) .0234(14) .0015(11) -.0057(11) .0013(11) C222 .0219(14) .0403(17) .0273(14) .0024(12) .0002(11) -.0024(12) C223 .0252(15) .0508(19) .0295(15) .0005(14) -.0028(12) .0054(14) C224 .0343(16) .054(2) .0384(16) -.0119(15) -.0123(13) -.0057(16) C225 .0423(19) .048(2) .057(2) -.0026(15) -.0061(15) -.0256(17) C226 .0273(15) .0426(17) .0493(18) .0033(14) -.0046(13) -.0191(15) 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 P1 O1 . 1.573(2) Y P1 C121 . 1.784(3) Y P1 C111 . 1.788(3) Y P1 C10 . 1.788(3) Y P2 O2 . 1.5796(18) Y P2 C20 . 1.779(3) Y P2 C211 . 1.783(3) Y P2 C221 . 1.794(3) Y O1 C1 . 1.456(3) Y O2 C2 . 1.449(3) Y O3 C3 . 1.424(3) Y O3 C31 . 1.437(3) Y O4 C4 . 1.428(3) Y O4 C41 . 1.433(4) Y O5 C5 . 1.425(3) N O5 C51 . 1.433(4) N O6 C6 . 1.426(3) N O6 C61 . 1.428(3) N C1 C6 . 1.514(4) Y C1 C2 . 1.528(3) Y C1 H1 . 1.0000 N C2 C3 . 1.538(4) N C2 H2 . 1.0000 N C3 C4 . 1.525(4) N C3 H3 . 1.0000 N C4 C5 . 1.532(4) N C4 H4 . 1.0000 N C5 C6 . 1.527(4) N C5 H5 . 1.0000 N C6 H6 . 1.0000 N C10 H10A . .9800 N C10 H10B . .9800 N C10 H10C . .9800 N C20 H20A . .9800 N C20 H20B . .9800 N C20 H20C . .9800 N C31 H31A . .9800 N C31 H31B . .9800 N C31 H31C . .9800 N C41 H41A . .9800 N C41 H41B . .9800 N C41 H41C . .9800 N C51 H51A . .9800 N C51 H51B . .9800 N C51 H51C . .9800 N C61 H61A . .9800 N C61 H61B . .9800 N C61 H61C . .9800 N C111 C116 . 1.384(4) N C111 C112 . 1.397(4) N C112 C113 . 1.373(4) N C112 H112 . .9500 N C113 C114 . 1.368(5) N C113 H113 . .9500 N C114 C115 . 1.381(5) N C114 H114 . .9500 N C115 C116 . 1.388(4) N C115 H115 . .9500 N C116 H116 . .9500 N C121 C122 . 1.394(4) N C121 C126 . 1.405(4) N C122 C123 . 1.378(4) N C122 H122 . .9500 N C123 C124 . 1.392(4) N C123 H123 . .9500 N C124 C125 . 1.391(4) N C124 H124 . .9500 N C125 C126 . 1.375(4) N C125 H125 . .9500 N C126 H126 . .9500 N C211 C216 . 1.392(4) N C211 C212 . 1.409(4) N C212 C213 . 1.383(4) N C212 H212 . .9500 N C213 C214 . 1.398(5) N C213 H213 . .9500 N C214 C215 . 1.365(4) N C214 H214 . .9500 N C215 C216 . 1.394(4) N C215 H215 . .9500 N C216 H216 . .9500 N C221 C222 . 1.378(4) N C221 C226 . 1.401(4) N C222 C223 . 1.377(4) N C222 H222 . .9500 N C223 C224 . 1.362(4) N C223 H223 . .9500 N C224 C225 . 1.378(4) N C224 H224 . .9500 N C225 C226 . 1.386(4) N C225 H225 . .9500 N C226 H226 . .9500 N