data_2011782 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 254 _journal_page_last 256 _publ_section_title ; Polymric [\m~3~-(N-phosphonomethyl)glycinato]tris(tri-n-butyltin) ; loop_ _publ_author_name ' Khoo, Lian Ee' ' Hazell, Alan' _chemical_formula_moiety 'C39 H86 N1 O5 P Sn3' _chemical_formula_sum 'C39 H86 N1 O5 P1 Sn3' _chemical_formula_iupac '[Sn3 (C4 H9 )9 (C3 H5 O5 P)]' _chemical_formula_weight 1036.20 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2y1' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,1/2+y,-z' _cell_length_a 10.2144(7) _cell_length_b 18.0180(10) _cell_length_c 13.1304(9) _cell_angle_alpha 90.0 _cell_angle_beta 90.1770(10) _cell_angle_gamma 90.0 _cell_volume 2416.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 120 _exptl_crystal_density_diffrn 1.424 _diffrn_ambient_temperature 120 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Sn1 -.13286(2) -.07770 .57743(2) .01820(10) Uij 1 Sn Sn2 -.30283(2) .21062(2) .50253(2) .02150(10) Uij 1 Sn Sn3 .31729(2) -.09175(2) .83472(2) .02990(10) Uij 1 Sn P1 .19697(8) -.12219(5) .60470(7) .0196(4) Uij 1 P O1 .0614(2) -.12940(10) .5600(2) .0220(10) Uij 1 O O2 .1898(2) -.11930(10) .7220(2) .0280(10) Uij 1 O O3 -.2918(2) .31820(10) .4305(2) .0270(10) Uij 1 O O4 -.3164(2) .0881(2) .5750(2) .036(2) Uij 1 O O5 -.3427(2) -.03410(10) .5918(2) .0260(10) Uij 1 O N1 -.6002(3) -.0286(2) .6094(2) .0220(10) Uij 1 N C1 -.7312(3) -.0352(2) .5655(3) .023(2) Uij 1 C C2 -.5328(3) .0392(2) .5792(3) .026(2) Uij 1 C C3 -.3847(3) .0316(2) .5827(3) .024(2) Uij 1 C C4 -.1346(4) -.0412(2) .4220(3) .031(2) Uij 1 C C5 -.0060(4) -.0422(2) .3657(3) .030(2) Uij 1 C C6 -.0137(4) -.0197(3) .2546(3) .038(2) Uij 1 C C7 .1156(6) -.0221(4) .2006(4) .066(4) Uij 1 C C8 -.2155(4) -.1841(2) .6090(3) .028(2) Uij 1 C C9 -.1506(5) -.2296(2) .6932(3) .043(3) Uij 1 C C10 -.2206(7) -.3041(3) .7136(4) .060(3) Uij 1 C C11 -.2168(8) -.3563(3) .6241(4) .074(4) Uij 1 C C12 -.0736(3) -.0043(2) .6973(3) .024(2) Uij 1 C C13 -.1255(4) -.0237(2) .8011(3) .033(2) Uij 1 C C14 -.0780(5) .0294(2) .8843(3) .039(2) Uij 1 C C15 -.1311(6) .0117(3) .9892(4) .057(3) Uij 1 C C28 .3272(4) .0264(3) .8453(3) .036(2) Uij 1 C C29 .4670(4) .0560(3) .8529(3) .036(2) Uij 1 C C30 .4757(4) .1401(3) .8617(3) .038(2) Uij 1 C C31 .6140(5) .1687(3) .8683(4) .048(3) Uij 1 C C32 .2067(4) -.1373(3) .9587(3) .049(3) Uij 1 C C33 .1218(5) -.2050(3) .9344(3) .044(2) Uij 1 C C34 .0431(5) -.2332(3) 1.0246(4) .050(3) Uij 1 C C35 -.0500(6) -.2948(3) .9959(5) .064(3) Uij 1 C C36 .4932(4) -.1521(3) .8063(3) .038(2) Uij 1 C C37 .5532(4) -.1851(3) .9027(4) .046(3) Uij 1 C C38 .5912(4) -.1273(3) .9807(4) .049(3) Uij 1 C C39 .6601(5) -.1593(4) 1.0756(4) .060(3) Uij 1 C C16A -.1080(6) .2113(4) .5524(5) .0230(10) Uiso .5 C C17A -.0853(8) .2412(5) .6615(6) .035(2) Uiso .5 C C18A .0576(9) .2530(5) .6888(7) .036(2) Uiso .5 C C19A .1390(11) .1812(6) .6870(8) .045(2) Uiso .5 C C16B -.1416(7) .2177(4) .6106(6) .0260(10) Uiso .5 C C17B -.0114(7) .1865(4) .5743(6) .030(2) Uiso .5 C C18B .0952(9) .1819(5) .6554(7) .036(2) Uiso .5 C C19B .1342(9) .2552(5) .7019(7) .040(2) Uiso .5 C C20A -.4723(7) .2447(4) .5967(6) .0280(10) Uiso .5 C C21A -.5072(8) .3270(5) .6109(7) .029(2) Uiso .5 C C22A -.4129(9) .3695(6) .6732(7) .038(2) Uiso .5 C C23A -.4619(11) .4476(7) .6923(8) .047(2) Uiso .5 C C20B -.4934(7) .2268(4) .5567(6) .0270(10) Uiso .5 C C21B -.5302(7) .3061(4) .5826(6) .0260(10) Uiso .5 C C22B -.4495(9) .3388(5) .6649(7) .038(2) Uiso .5 C C23B -.4921(12) .4160(7) .6968(9) .058(3) Uiso .5 C C24A -.3607(7) .1559(4) .3663(6) .029(2) Uiso .5 C C25A -.2686(9) .1644(5) .2777(7) .038(2) Uiso .5 C C26A -.2941(10) .1114(5) .1893(8) .044(2) Uiso .5 C C27A -.4311(11) .1159(6) .1500(9) .053(2) Uiso .5 C C24B -.2683(8) .1580(4) .3582(6) .032(2) Uiso .5 C C25B -.3963(8) .1339(5) .3045(6) .035(2) Uiso .5 C C26B -.3716(10) .1032(5) .1964(7) .042(2) Uiso .5 C C27B -.5017(9) .0884(5) .1455(7) .042(2) Uiso .5 C HN1 -.5496 -.0699 .5879 .027 Uiso 1 H H1a -.7256 -.0338 .4933 .028 Uiso 1 H H1b -.7841 .0047 .5885 .028 Uiso 1 H H2a -.5579 .0780 .6241 .031 Uiso 1 H H2b -.5583 .0514 .5117 .031 Uiso 1 H H4a -.1660 .0084 .4213 .037 Uiso 1 H H4b -.1938 -.0722 .3857 .037 Uiso 1 H H5a .0281 -.0913 .3689 .036 Uiso 1 H H5b .0523 -.0092 .3993 .036 Uiso 1 H H6a -.0466 .0296 .2510 .046 Uiso 1 H H6b -.0723 -.0523 .2207 .046 Uiso 1 H H7a .1108 -.0079 .1310 .079 Uiso 1 H H7b .1485 -.0713 .2042 .079 Uiso 1 H H7c .1743 .0106 .2345 .079 Uiso 1 H H8a -.2118 -.2124 .5480 .034 Uiso 1 H H8b -.3043 -.1766 .6276 .034 Uiso 1 H H9a -.1509 -.2013 .7542 .052 Uiso 1 H H9b -.0628 -.2397 .6739 .052 Uiso 1 H H10a -.3095 -.2942 .7297 .073 Uiso 1 H H10b -.1793 -.3276 .7700 .073 Uiso 1 H H11a -.2599 -.4021 .6367 .089 Uiso 1 H H11b -.1279 -.3662 .6080 .089 Uiso 1 H H11c -.2581 -.3328 .5678 .089 Uiso 1 H H12a -.1031 .0442 .6807 .028 Uiso 1 H H12b .0193 -.0046 .7008 .028 Uiso 1 H H13a -.0977 -.0725 .8179 .040 Uiso 1 H H13b -.2185 -.0221 .7988 .040 Uiso 1 H H14a -.1045 .0783 .8666 .047 Uiso 1 H H14b .0148 .0271 .8871 .047 Uiso 1 H H15a -.1016 .0447 1.0409 .069 Uiso 1 H H15b -.1047 -.0372 1.0070 .069 Uiso 1 H H15c -.2240 .0140 .9864 .069 Uiso 1 H H28a .2805 .0416 .9042 .044 Uiso 1 H H28b .2871 .0470 .7864 .044 Uiso 1 H H29a .5132 .0411 .7937 .043 Uiso 1 H H29b .5072 .0348 .9114 .043 Uiso 1 H H30a .4302 .1551 .9213 .046 Uiso 1 H H30b .4350 .1615 .8035 .046 Uiso 1 H H31a .6195 .2212 .8738 .057 Uiso 1 H H31b .6595 .1537 .8087 .057 Uiso 1 H H31c .6547 .1474 .9265 .057 Uiso 1 H H32a .1508 -.0994 .9835 .058 Uiso 1 H H32b .2670 -.1513 1.0105 .058 Uiso 1 H H33a .1772 -.2439 .9116 .052 Uiso 1 H H33b .0624 -.1920 .8815 .052 Uiso 1 H H34a -.0060 -.1931 1.0518 .061 Uiso 1 H H34b .1022 -.2513 1.0749 .061 Uiso 1 H H35a -.0991 -.3124 1.0523 .076 Uiso 1 H H35b -.0009 -.3349 .9687 .076 Uiso 1 H H35c -.1090 -.2768 .9457 .076 Uiso 1 H H36a .5551 -.1195 .7763 .046 Uiso 1 H H36b .4740 -.1914 .7603 .046 Uiso 1 H H37a .6294 -.2121 .8843 .055 Uiso 1 H H37b .4913 -.2178 .9326 .055 Uiso 1 H H38a .5141 -.1024 1.0022 .059 Uiso 1 H H38b .6487 -.0928 .9493 .059 Uiso 1 H H39a .6840 -.1229 1.1247 .072 Uiso 1 H H39b .7373 -.1841 1.0541 .072 Uiso 1 H H39c .6027 -.1938 1.1070 .072 Uiso 1 H H16Aa -.0591 .2413 .5068 .027 Uiso .5 H H16Ab -.0764 .1617 .5500 .027 Uiso .5 H H17Aa -.1214 .2067 .7084 .042 Uiso .5 H H17Ab -.1294 .2874 .6677 .042 Uiso .5 H H18Aa .0622 .2735 .7554 .044 Uiso .5 H H18Ab .0943 .2869 .6414 .044 Uiso .5 H H19Aa .2285 .1885 .7041 .054 Uiso .5 H H19Ab .1344 .1606 .6204 .054 Uiso .5 H H19Ac .1023 .1472 .7344 .054 Uiso .5 H H16Ba -.1661 .1913 .6702 .032 Uiso .5 H H16Bb -.1288 .2685 .6269 .032 Uiso .5 H H17Ba .0196 .2173 .5208 .036 Uiso .5 H H17Bb -.0264 .1378 .5489 .036 Uiso .5 H H18Ba .1707 .1605 .6252 .043 Uiso .5 H H18Bb .0646 .1506 .7084 .043 Uiso .5 H H19Ba .2006 .2523 .7525 .048 Uiso .5 H H19Bb .0586 .2766 .7320 .048 Uiso .5 H H19Bc .1647 .2865 .6488 .048 Uiso .5 H H20Aa -.4573 .2252 .6629 .034 Uiso .5 H H20Ab -.5472 .2217 .5676 .034 Uiso .5 H H21Aa -.5904 .3298 .6427 .035 Uiso .5 H H21Ab -.5118 .3494 .5454 .035 Uiso .5 H H22Aa -.3316 .3719 .6385 .045 Uiso .5 H H22AB -.4011 .3451 .7367 .045 Uiso .5 H H23Aa -.4013 .4750 .7324 .056 Uiso .5 H H23Ab -.5432 .4452 .7270 .056 Uiso .5 H H23Ac -.4737 .4721 .6288 .056 Uiso .5 H H20Ba -.5033 .1978 .6166 .032 Uiso .5 H H20Bb -.5525 .2097 .5059 .032 Uiso .5 H H21Ba -.6192 .3068 .6034 .032 Uiso .5 H H21Bb -.5203 .3356 .5232 .032 Uiso .5 H H22Ba -.3615 .3414 .6419 .046 Uiso .5 H H22Bb -.4542 .3071 .7226 .046 Uiso .5 H H23Ba -.4403 .4370 .7496 .070 Uiso .5 H H23Bb -.5801 .4134 .7197 .070 Uiso .5 H H23Bc -.4874 .4476 .6391 .070 Uiso .5 H H24Aa -.4436 .1751 .3464 .035 Uiso .5 H H24Ab -.3687 .1044 .3808 .035 Uiso .5 H H25Aa -.1820 .1562 .3016 .046 Uiso .5 H H25Ab -.2761 .2137 .2528 .046 Uiso .5 H H26Aa -.2779 .0621 .2118 .053 Uiso .5 H H26Ab -.2358 .1233 .1354 .053 Uiso .5 H H27Aa -.4470 .0829 .0949 .064 Uiso .5 H H27Ab -.4473 .1652 .1275 .064 Uiso .5 H H27Ac -.4894 .1040 .2038 .064 Uiso .5 H H24Ba -.2154 .1153 .3690 .039 Uiso .5 H H24Bb -.2233 .1919 .3153 .039 Uiso .5 H H25Ba -.4527 .1757 .2995 .042 Uiso .5 H H25Bb -.4371 .0964 .3441 .042 Uiso .5 H H26Ba -.3231 .0583 .2008 .050 Uiso .5 H H26Bb -.3238 .1385 .1578 .050 Uiso .5 H H27Ba -.4865 .0695 .0790 .051 Uiso .5 H H27Bb -.5502 .1333 .1411 .051 Uiso .5 H H27Bc -.5496 .0531 .1841 .051 Uiso .5 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 Sn1 .01470(10) .01710(10) .02290(10) -.00120(10) .00290(10) -.00220(10) Sn2 .01740(10) .02390(10) .02300(10) -.00530(10) -.00030(10) .00190(10) Sn3 .01970(10) .0451(2) .02480(10) .00250(10) .00010(10) .00220(10) P1 .0154(3) .0194(4) .0242(4) .0031(3) .0035(3) .0010(3) O1 .0170(10) .0210(10) .0290(10) .0030(10) .0030(10) .0000(10) O2 .0220(10) .0360(10) .0250(10) -.0020(10) .0030(10) .0020(10) O3 .0210(10) .0230(10) .0370(10) -.0060(10) .0060(10) .0020(10) O4 .0200(10) .0340(10) .053(2) -.0030(10) .0020(10) .0210(10) O5 .0160(10) .0290(10) .0350(10) .0040(10) .0040(10) -.0030(10) N1 .0130(10) .0250(10) .029(2) .0000(10) .0020(10) .0070(10) C1 .0170(10) .023(2) .030(2) .0010(10) -.0010(10) .0060(10) C2 .0170(10) .029(2) .032(2) .0000(10) .0020(10) .0100(10) C3 .0170(10) .035(2) .019(2) .0000(10) .0040(10) .0080(10) C4 .027(2) .041(2) .026(2) .0100(10) -.0020(10) -.001(2) C5 .025(2) .043(2) .022(2) -.0020(10) .0010(10) .005(2) C6 .046(2) .046(2) .022(2) .000(2) .000(2) .002(2) C7 .049(3) .121(6) .028(3) -.022(3) .004(2) .002(3) C8 .028(2) .025(2) .033(2) -.0070(10) .0070(10) -.0070(10) C9 .074(3) .026(2) .029(2) -.019(2) .002(2) .000(2) C10 .109(5) .041(3) .032(2) -.040(3) .000(3) .006(2) C11 .155(7) .024(2) .042(3) -.028(3) -.003(3) .002(2) C12 .0190(10) .023(2) .030(2) .0010(10) -.0010(10) -.0040(10) C13 .040(2) .029(2) .031(2) -.003(2) .000(2) -.002(2) C14 .054(3) .038(2) .026(2) -.008(2) -.002(2) -.006(2) C15 .086(4) .055(3) .030(2) -.019(3) -.004(2) -.006(2) C28 .027(2) .052(3) .031(2) .005(2) -.001(2) -.003(2) C29 .027(2) .052(2) .030(2) -.001(2) -.003(2) .004(2) C30 .035(2) .049(2) .031(2) .001(2) -.003(2) .007(2) C31 .047(3) .051(3) .046(3) -.009(2) -.007(2) .006(2) C32 .034(2) .087(4) .026(2) -.005(2) .004(2) .003(2) C33 .052(3) .044(2) .035(2) .012(2) .017(2) .009(2) C34 .036(2) .075(3) .041(3) .007(2) .006(2) .019(2) C35 .072(4) .050(3) .069(3) .005(3) .020(3) .024(3) C36 .029(2) .049(2) .037(2) .006(2) .001(2) .007(2) C37 .032(2) .051(3) .055(3) .007(2) -.002(2) .020(2) C38 .032(2) .071(3) .045(3) -.009(2) -.007(2) .022(2) C39 .041(3) .094(4) .047(3) .005(3) -.004(2) .027(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn1 C4 . . 2.144(4) yes Sn1 C8 . . 2.135(4) yes Sn1 C12 . . 2.142(3) yes Sn1 O1 . . 2.205(2) yes Sn1 O5 . . 2.292(2) yes Sn2 C16A . . 2.093(6) yes Sn2 C20A . . 2.217(8) yes Sn2 C24A . . 2.124(8) yes Sn2 C16B . . 2.174(7) yes Sn2 C20B . . 2.095(7) yes Sn2 C24B . . 2.149(8) yes Sn2 O3 . . 2.160(3) yes Sn2 O4 . . 2.408(3) yes Sn3 C28 . . 2.136(5) yes Sn3 C32 . . 2.147(5) yes Sn3 C36 . . 2.134(4) yes Sn3 O2 . . 2.030(3) yes P1 O1 . . 1.508(2) no P1 O2 . . 1.543(3) no P1 O3 . 2_546 1.519(2) no P1 C1 . 1_655 1.806(3) no N1 C1 . . 1.460(4) no N1 C2 . . 1.458(4) no C2 C3 . . 1.519(4) no O4 C3 . . 1.239(4) no O5 C3 . . 1.263(4) no C4 C5 . . 1.510(5) no C5 C6 . . 1.517(5) no C6 C7 . . 1.501(7) no C8 C9 . . 1.527(6) no C9 C10 . . 1.545(6) no C10 C11 . . 1.505(7) no C12 C13 . . 1.505(5) no C13 C14 . . 1.530(6) no C14 C15 . . 1.516(7) no C28 C29 . . 1.527(6) no C29 C30 . . 1.522(7) no C30 C31 . . 1.506(6) no C32 C33 . . 1.530(7) no C33 C34 . . 1.521(6) no C34 C35 . . 1.509(8) no C36 C37 . . 1.525(6) no C37 C38 . . 1.510(8) no C38 C39 . . 1.540(7) no C16A C17A . . 1.548(11) no C17A C18A . . 1.517(12) no C18A C19A . . 1.538(14) no C16B C17B . . 1.522(10) no C17B C18B . . 1.522(12) no C18B C19B . . 1.508(13) no C20A C21A . . 1.536(11) no C21A C22A . . 1.477(13) no C22A C23A . . 1.515(15) no C20B C21B . . 1.515(11) no C21B C22B . . 1.480(12) no C22B C23B . . 1.518(16) no C24A C25A . . 1.507(12) no C25A C26A . . 1.524(13) no C26A C27A . . 1.493(14) no C24B C25B . . 1.546(11) no C25B C26B . . 1.544(13) no C26B C27B . . 1.509(13) no N1 HN1 . . .950 no C1 H1a . . .950 no C1 H1b . . .950 no C2 H2a . . .950 no C2 H2b . . .950 no C4 H4a . . .950 no C4 H4b . . .950 no C5 H5a . . .950 no C5 H5b . . .950 no C6 H6a . . .950 no C6 H6b . . .950 no C7 H7a . . .950 no C7 H7b . . .950 no C7 H7c . . .950 no C8 H8a . . .950 no C8 H8b . . .950 no C9 H9a . . .950 no C9 H9b . . .950 no C10 H10a . . .950 no C10 H10b . . .950 no C11 H11a . . .950 no C11 H11b . . .950 no C11 H11c . . .950 no C12 H12a . . .950 no C12 H12b . . .950 no C13 H13a . . .950 no C13 H13b . . .950 no C14 H14a . . .950 no C14 H14b . . .950 no C15 H15a . . .950 no C15 H15b . . .950 no C15 H15c . . .950 no C28 H28a . . .950 no C28 H28b . . .950 no C29 H29a . . .950 no C29 H29b . . .950 no C30 H30a . . .950 no C30 H30b . . .950 no C31 H31a . . .950 no C31 H31b . . .950 no C31 H31c . . .950 no C32 H32a . . .950 no C32 H32b . . .950 no C33 H33a . . .950 no C33 H33b . . .950 no C34 H34a . . .950 no C34 H34b . . .950 no C35 H35a . . .950 no C35 H35b . . .950 no C35 H35c . . .950 no C36 H36a . . .950 no C36 H36b . . .950 no C37 H37a . . .950 no C37 H37b . . .950 no C38 H38a . . .950 no C38 H38b . . .950 no C39 H39a . . .950 no C39 H39b . . .950 no C39 H39c . . .950 no C16A H16Aa . . .950 no C16A H16Ab . . .950 no C17A H17Aa . . .950 no C17A H17Ab . . .950 no C18A H18Aa . . .950 no C18A H18Ab . . .950 no C19A H19Aa . . .950 no C19A H19Ab . . .950 no C19A H19Ac . . .950 no C16B H16Ba . . .950 no C16B H16Bb . . .950 no C17B H17Ba . . .950 no C17B H17Bb . . .950 no C18B H18Ba . . .950 no C18B H18Bb . . .950 no C19B H19Ba . . .950 no C19B H19Bb . . .950 no C19B H19Bc . . .950 no C20A H20Aa . . .950 no C20A H20Ab . . .950 no C21A H21Aa . . .950 no C21A H21Ab . . .950 no C22A H22Aa . . .950 no C22A H22AB . . .950 no C23A H23Aa . . .950 no C23A H23Ab . . .950 no C23A H23Ac . . .950 no C20B H20Ba . . .950 no C20B H20Bb . . .950 no C21B H21Ba . . .950 no C21B H21Bb . . .950 no C22B H22Ba . . .950 no C22B H22Bb . . .950 no C23B H23Bc . . .950 no C24A H24Aa . . .950 no C24A H24Ab . . .950 no C25A H25Aa . . .950 no C25A H25Ab . . .950 no C26A H26Aa . . .950 no C26A H26Ab . . .950 no C27A H27Aa . . .950 no C27A H27Ab . . .950 no C27A H27Ac . . .950 no C24B H24Ba . . .950 no C24B H24Bb . . .950 no C25B H25Ba . . .950 no C25B H25Bb . . .950 no C26B H26Ba . . .950 no C26B H26Bb . . .950 no C27B H27Ba . . .950 no C27B H27Bb . . .950 no C27B H27Bc . . .950 no