#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011278.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_2011278 loop_ _publ_author_name 'Ng, Seik Weng' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Hook, James M.' _publ_section_title ; Hydrogen-bonded linear-chain dicyclohexylammonium tributyl(4-oxo-4H-pyran-2,6-dicarboxylato)stannate and methylphenylammonium tributyl(pyridine-2,6-dicarboxylato)stannate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 966 _journal_page_last 968 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '(C12 H24 N)[Sn(C7 H2 O6 )(C4 H9 )3 ]' _chemical_formula_moiety 'C12 H24 N + , C19 H29 O6 Sn - ' _chemical_formula_sum 'C31 H53 N O6 Sn' _chemical_formula_weight 654.43 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 98.4540(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 18.1212(3) _cell_length_b 18.0363(2) _cell_length_c 21.89370(10) _cell_measurement_temperature 298(2) _cell_volume 7078.00(10) _diffrn_ambient_temperature 298(2) _exptl_crystal_density_diffrn 1.228 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2011278 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Sn1a .38443(3) .24258(3) -.01880(2) .0833(2) Uani d . 1 . . Sn O1a .3738(3) .1835(3) .0718(2) .091(2) Uani d . 1 . . O O2a .4280(3) .2729(3) .1329(2) .0840(10) Uani d . 1 . . O O3a .3824(4) .1968(3) .3890(2) .111(2) Uani d . 1 . . O O4a .4461(4) .2755(3) .3372(2) .104(2) Uani d . 1 . . O O5a .3999(2) .2044(2) .2324(2) .0610(10) Uani d . 1 . . O O6a .3131(3) -.0031(3) .2297(2) .105(2) Uani d . 1 . . O N1a .4960(3) .3469(3) .2380(2) .0680(10) Uani d . 1 . . N C1a .3274(6) .1500(6) -.0637(4) .139(4) Uani d DU 1 . . C C2a .2441(7) .1542(8) -.0599(7) .212(5) Uani d DU 1 . . C C3a .2025(7) .0856(8) -.0853(8) .233(6) Uani d DU 1 . . C C4a .1195(7) .1001(9) -.0904(8) .254(8) Uani d DU 1 . . C C5a .5030(6) .2388(6) .0000(5) .141(4) Uani d DU 1 . . C C6a .5256(8) .1562(7) .0011(8) .233(6) Uani d DU 1 . . C C7a .6077(8) .1408(9) .0100(10) .301(8) Uani d DU 1 . . C C8a .6140(10) .0590(10) -.0070(10) .330(10) Uani d DU 1 . . C C9a .3191(7) .3291(6) .0063(5) .161(4) Uani d DU 1 . . C C10a .3240(10) .4106(8) -.0070(10) .312(8) Uani d DU 1 . . C C11a .4030(10) .4360(10) .0210(10) .340(10) Uani d DU 1 . . C C12a .408(2) .5120(10) -.014(2) .53(2) Uani d DU 1 . . C C13a .3950(4) .2137(4) .1231(3) .071(2) Uani d . 1 . . C C14a .3790(3) .1678(4) .1780(2) .055(2) Uani d . 1 . . C C15a .3483(4) .1013(4) .1748(3) .065(2) Uani d . 1 . . C C16a .3360(4) .0605(4) .2304(3) .074(2) Uani d . 1 . . C C17a .3549(4) .1038(4) .2862(3) .072(2) Uani d . 1 . . C C18a .3852(4) .1700(4) .2853(2) .064(2) Uani d . 1 . . C C19a .4082(5) .2209(5) .3417(3) .081(2) Uani d . 1 . . C C20a .4675(4) .4239(4) .2426(3) .081(2) Uani d D 1 . . C C21a .4933(4) .4564(4) .3065(4) .109(3) Uani d D 1 . . C C22a .4613(5) .5341(5) .3125(5) .147(4) Uani d D 1 . . C C23a .3763(5) .5325(6) .2983(6) .163(5) Uani d D 1 . . C C24a .3508(5) .5009(5) .2338(5) .158(5) Uani d D 1 . . C C25a .3823(4) .4225(4) .2285(4) .102(3) Uani d D 1 . . C C26a .5778(4) .3393(4) .2344(3) .081(2) Uani d D 1 . . C C27a .6010(4) .2601(4) .2505(5) .125(3) Uani d D 1 . . C C28a .6843(5) .2496(7) .2483(6) .165(5) Uani d D 1 . . C C29a .7005(5) .2689(6) .1840(6) .148(5) Uani d D 1 . . C C30a .6769(4) .3481(6) .1661(5) .133(4) Uani d D 1 . . C C31a .5945(4) .3611(5) .1709(3) .105(3) Uani d D 1 . . C Sn1b .88239(4) .27728(3) .45858(2) .1011(3) Uani d . 1 . . Sn O1b .8709(4) .2207(3) .3642(2) .113(2) Uani d . 1 . . O O2b .9337(4) .2965(3) .3101(2) .109(2) Uani d . 1 . . O O3b .8857(3) .1692(3) .0539(2) .106(2) Uani d . 1 . . O O4b .9351(4) .2662(3) .1076(2) .101(2) Uani d . 1 . . O O5b .9012(2) .2109(2) .2110(2) .0680(10) Uani d . 1 . . O O6b .8210(3) .0027(3) .2234(3) .111(2) Uani d . 1 . . O N1b .9903(3) .3531(3) .2080(2) .0710(10) Uani d . 1 . . N C1b .8083(7) .1914(8) .4868(5) .189(5) Uani d DU 1 . . C C2b .7364(9) .2010(10) .4416(9) .301(8) Uani d DU 1 . . C C3b .6870(10) .1340(10) .4470(10) .390(10) Uani d DU 1 . . C C4b .6170(10) .137(2) .3980(10) .47(2) Uani d DU 1 . . C C5b .9993(6) .2498(6) .4712(5) .133(3) Uani d DU 1 . . C C6b 1.0086(7) .1642(6) .4733(7) .192(5) Uani d DU 1 . . C C7b 1.0904(8) .1419(9) .4738(9) .256(7) Uani d DU 1 . . C C8b 1.0980(10) .0579(9) .4930(10) .330(10) Uani d DU 1 . . C C9b .8353(6) .3795(6) .4219(4) .151(4) Uani d DU 1 . . C C10b .8924(7) .4417(6) .4278(6) .174(4) Uani d DU 1 . . C C11b .8562(7) .5163(6) .4056(7) .202(5) Uani d DU 1 . . C C12b .9200(9) .5724(8) .4079(8) .249(8) Uani d DU 1 . . C C13b .8978(5) .2405(5) .3170(3) .087(2) Uani d . 1 . . C C14b .8822(4) .1849(4) .2653(2) .065(2) Uani d . 1 . . C C15b .8543(4) .1175(4) .2705(3) .073(2) Uani d . 1 . . C C16b .8415(4) .0668(4) .2189(3) .076(2) Uani d . 1 . . C C17b .8580(4) .0989(4) .1624(3) .073(2) Uani d . 1 . . C C18b .8863(4) .1665(4) .1600(2) .064(2) Uani d . 1 . . C C19b .9056(5) .2054(4) .1029(3) .082(2) Uani d . 1 . . C C20b .9556(3) .4269(4) .1938(3) .079(2) Uani d D 1 . . C C21b .9762(5) .4823(4) .2459(4) .127(4) Uani d D 1 . . C C22b .9406(5) .5584(4) .2278(6) .161(5) Uani d D 1 . . C C23b .8562(5) .5512(5) .2137(5) .141(4) Uani d D 1 . . C C24b .8342(5) .4945(5) .1631(5) .124(3) Uani d D 1 . . C C25b .8704(4) .4192(4) .1804(4) .100(3) Uani d D 1 . . C C26b 1.0735(4) .3487(4) .2144(3) .086(2) Uani d D 1 . . C C27b 1.1023(4) .3733(5) .1561(4) .117(3) Uani d D 1 . . C C28b 1.1876(4) .3627(6) .1608(5) .148(4) Uani d D 1 . . C C29b 1.2098(6) .2840(7) .1812(7) .198(8) Uani d D 1 . . C C30b 1.1831(6) .2621(7) .2417(7) .197(8) Uani d D 1 . . C C31b 1.0969(5) .2701(4) .2343(6) .149(5) Uani d D 1 . . C H1a1 .4704 .3255 .2042 .102 Uiso calc R 1 . . H H1a2 .4860 .3211 .2710 .102 Uiso calc R 1 . . H H1a3 .3349 .1491 -.1066 .209 Uiso calc R 1 . . H H1a4 .3477 .1046 -.0443 .209 Uiso calc R 1 . . H H2a1 .2372 .1608 -.0171 .318 Uiso calc R 1 . . H H2a2 .2232 .1972 -.0829 .318 Uiso calc R 1 . . H H3a1 .2162 .0438 -.0581 .350 Uiso calc R 1 . . H H3a2 .2154 .0738 -.1257 .350 Uiso calc R 1 . . H H4a1 .0926 .0571 -.1073 .382 Uiso calc R 1 . . H H4a2 .1065 .1418 -.1170 .382 Uiso calc R 1 . . H H4a3 .1069 .1104 -.0502 .382 Uiso calc R 1 . . H H5a1 .5246 .2650 -.0318 .211 Uiso calc R 1 . . H H5a2 .5205 .2618 .0395 .211 Uiso calc R 1 . . H H6a1 .5043 .1319 .0340 .349 Uiso calc R 1 . . H H6a2 .5035 .1338 -.0375 .349 Uiso calc R 1 . . H H7a1 .6295 .1492 .0528 .451 Uiso calc R 1 . . H H7a2 .6327 .1722 -.0163 .451 Uiso calc R 1 . . H H8a1 .6654 .0464 -.0061 .493 Uiso calc R 1 . . H H8a2 .5877 .0513 -.0481 .493 Uiso calc R 1 . . H H8a3 .5922 .0289 .0215 .493 Uiso calc R 1 . . H H9a1 .2682 .3155 -.0100 .242 Uiso calc R 1 . . H H9a2 .3228 .3257 .0508 .242 Uiso calc R 1 . . H H10a .2871 .4378 .0114 .468 Uiso calc R 1 . . H H10b .3159 .4193 -.0513 .468 Uiso calc R 1 . . H H11a .4410 .4016 .0117 .512 Uiso calc R 1 . . H H11b .4075 .4436 .0649 .512 Uiso calc R 1 . . H H12a .4547 .5352 .0004 .793 Uiso calc R 1 . . H H12b .3677 .5431 -.0067 .793 Uiso calc R 1 . . H H12c .4046 .5022 -.0577 .793 Uiso calc R 1 . . H H15a .3340 .0798 .1363 .098 Uiso calc R 1 . . H H17a .3453 .0844 .3236 .108 Uiso calc R 1 . . H H20a .4868 .4548 .2118 .122 Uiso calc R 1 . . H H21a .5474 .4588 .3137 .163 Uiso calc R 1 . . H H21b .4774 .4242 .3377 .163 Uiso calc R 1 . . H H22a .4764 .5524 .3541 .220 Uiso calc R 1 . . H H22b .4809 .5674 .2841 .220 Uiso calc R 1 . . H H23a .3569 .5824 .3007 .244 Uiso calc R 1 . . H H23b .3565 .5023 .3288 .244 Uiso calc R 1 . . H H24a .3678 .5329 .2031 .237 Uiso calc R 1 . . H H24b .2967 .4992 .2259 .237 Uiso calc R 1 . . H H25a .3626 .3897 .2573 .153 Uiso calc R 1 . . H H25b .3670 .4036 .1871 .153 Uiso calc R 1 . . H H26a .6055 .3725 .2651 .121 Uiso calc R 1 . . H H27a .5725 .2265 .2215 .187 Uiso calc R 1 . . H H27b .5903 .2484 .2916 .187 Uiso calc R 1 . . H H28a .7132 .2815 .2786 .247 Uiso calc R 1 . . H H28b .6985 .1986 .2581 .247 Uiso calc R 1 . . H H29a .6740 .2347 .1543 .223 Uiso calc R 1 . . H H29b .7535 .2633 .1826 .223 Uiso calc R 1 . . H H30a .6854 .3577 .1241 .200 Uiso calc R 1 . . H H30b .7072 .3825 .1931 .200 Uiso calc R 1 . . H H31a .5824 .4130 .1634 .157 Uiso calc R 1 . . H H31b .5637 .3320 .1397 .157 Uiso calc R 1 . . H H1b1 .9712 .3215 .1780 .107 Uiso calc R 1 . . H H1b2 .9764 .3368 .2435 .107 Uiso calc R 1 . . H H1b3 .8292 .1424 .4833 .284 Uiso calc R 1 . . H H1b4 .7997 .1991 .5290 .284 Uiso calc R 1 . . H H2b1 .7106 .2457 .4515 .451 Uiso calc R 1 . . H H2b2 .7476 .2055 .3998 .451 Uiso calc R 1 . . H H3b1 .6733 .1316 .4878 .582 Uiso calc R 1 . . H H3b2 .7153 .0889 .4407 .582 Uiso calc R 1 . . H H4b1 .5907 .0905 .3974 .705 Uiso calc R 1 . . H H4b2 .6305 .1465 .3582 .705 Uiso calc R 1 . . H H4b3 .5848 .1761 .4086 .705 Uiso calc R 1 . . H H5b1 1.0222 .2700 .4374 .200 Uiso calc R 1 . . H H5b2 1.0240 .2713 .5094 .200 Uiso calc R 1 . . H H6b1 .9912 .1450 .5100 .288 Uiso calc R 1 . . H H6b2 .9782 .1425 .4375 .288 Uiso calc R 1 . . H H7b1 1.1227 .1720 .5031 .384 Uiso calc R 1 . . H H7b2 1.1046 .1490 .4331 .384 Uiso calc R 1 . . H H8b1 1.1488 .0425 .4945 .497 Uiso calc R 1 . . H H8b2 1.0666 .0284 .4628 .497 Uiso calc R 1 . . H H8b3 1.0825 .0513 .5326 .497 Uiso calc R 1 . . H H9b1 .8153 .3727 .3787 .227 Uiso calc R 1 . . H H9b2 .7944 .3933 .4436 .227 Uiso calc R 1 . . H H10c .9314 .4297 .4035 .261 Uiso calc R 1 . . H H10d .9151 .4462 .4706 .261 Uiso calc R 1 . . H H11c .8301 .5118 .3638 .303 Uiso calc R 1 . . H H11d .8210 .5320 .4323 .303 Uiso calc R 1 . . H H12d .9003 .6198 .3939 .373 Uiso calc R 1 . . H H12e .9549 .5558 .3818 .373 Uiso calc R 1 . . H H12f .9450 .5767 .4496 .373 Uiso calc R 1 . . H H15b .8426 .1025 .3086 .109 Uiso calc R 1 . . H H17b .8486 .0713 .1262 .110 Uiso calc R 1 . . H H20b .9731 .4463 .1567 .118 Uiso calc R 1 . . H H21c 1.0300 .4875 .2545 .191 Uiso calc R 1 . . H H21d .9587 .4645 .2831 .191 Uiso calc R 1 . . H H22c .9536 .5932 .2614 .241 Uiso calc R 1 . . H H22d .9598 .5773 .1918 .241 Uiso calc R 1 . . H H23c .8367 .5362 .2507 .212 Uiso calc R 1 . . H H23d .8347 .5989 .2008 .212 Uiso calc R 1 . . H H24c .8496 .5119 .1250 .187 Uiso calc R 1 . . H H24d .7804 .4891 .1562 .187 Uiso calc R 1 . . H H25c .8571 .3845 .1467 .150 Uiso calc R 1 . . H H25d .8519 .3998 .2165 .150 Uiso calc R 1 . . H H26b 1.0941 .3824 .2477 .129 Uiso calc R 1 . . H H27c 1.0902 .4252 .1485 .176 Uiso calc R 1 . . H H27d 1.0776 .3449 .1213 .176 Uiso calc R 1 . . H H28c 1.2030 .3725 .1210 .221 Uiso calc R 1 . . H H28d 1.2129 .3978 .1904 .221 Uiso calc R 1 . . H H29c 1.2637 .2797 .1862 .296 Uiso calc R 1 . . H H29d 1.1891 .2497 .1491 .296 Uiso calc R 1 . . H H30c 1.2062 .2939 .2749 .296 Uiso calc R 1 . . H H30d 1.1972 .2113 .2520 .296 Uiso calc R 1 . . H H31c 1.0739 .2351 .2037 .223 Uiso calc R 1 . . H H31d 1.0799 .2589 .2733 .223 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 Sn1a .1075(4) .1069(4) .0382(2) -.0017(3) .0198(2) -.0033(2) O1a .129(4) .110(4) .034(2) -.027(3) .017(2) -.008(2) O2a .112(4) .091(3) .049(2) -.028(3) .012(2) .004(2) O3a .175(5) .123(4) .041(3) -.031(4) .040(3) -.008(2) O4a .147(5) .117(4) .050(3) -.038(4) .020(3) -.011(3) O5a .076(3) .075(3) .034(2) .000(2) .015(2) .001(2) O6a .154(5) .070(3) .098(4) -.015(3) .039(3) .005(3) N1a .066(4) .076(4) .063(3) -.010(3) .014(3) -.008(2) C1a .160(8) .178(8) .082(5) -.043(8) .023(6) -.029(6) C2a .230(10) .220(10) .182(9) -.040(10) .021(9) -.085(8) C3a .230(10) .240(10) .220(10) -.030(10) .020(10) -.090(10) C4a .220(10) .270(10) .270(10) .030(10) .020(10) -.100(10) C5a .145(8) .177(9) .105(7) -.009(7) .037(6) .007(6) C6a .190(10) .260(10) .250(10) .020(10) .050(10) .070(10) C7a .300(10) .300(10) .310(10) .000(10) .070(10) .040(10) C8a .34(2) .30(2) .35(2) .01(2) .05(2) .00(2) C9a .220(10) .172(9) .100(6) .050(9) .053(7) .021(6) C10a .330(10) .310(10) .300(10) .020(10) .080(10) -.010(10) C11a .33(2) .33(2) .36(2) .000(10) .060(10) .010(10) C12a .52(2) .52(2) .55(2) .03(2) .09(2) .00(2) C13a .082(5) .090(5) .044(4) .000(4) .020(3) .000(3) C14a .059(4) .071(4) .036(3) .007(3) .008(3) .001(2) C15a .074(4) .072(4) .051(3) .002(4) .016(3) -.003(3) C16a .095(5) .066(5) .066(4) .004(4) .025(4) .004(3) C17a .095(5) .072(5) .053(4) -.002(4) .023(3) .009(3) C18a .069(4) .087(5) .039(3) .011(4) .017(3) .005(3) C19a .105(6) .100(6) .040(4) .003(5) .020(4) -.004(3) C20a .083(6) .072(5) .092(5) -.005(4) .030(4) -.006(4) C21a .095(6) .109(7) .128(7) -.020(5) .033(5) -.047(5) C22a .114(8) .112(8) .220(10) -.010(6) .046(8) -.070(8) C23a .130(10) .105(8) .27(2) -.002(7) .080(10) -.064(9) C24a .113(8) .130(10) .24(2) .034(7) .069(9) -.005(9) C25a .081(6) .104(6) .123(7) .006(5) .024(5) -.006(5) C26a .069(5) .086(5) .086(5) -.001(4) .008(4) -.015(4) C27a .087(7) .113(7) .170(10) .021(6) .019(6) .024(6) C28a .115(9) .180(10) .200(10) .060(8) .024(9) .000(10) C29a .085(7) .140(10) .220(10) .012(7) .040(8) -.067(9) C30a .090(7) .150(9) .170(10) -.008(7) .065(6) -.028(8) C31a .078(6) .138(7) .107(6) -.001(5) .044(5) -.004(5) Sn1b .1472(6) .1153(5) .0449(3) -.0084(4) .0284(3) .0004(2) O1b .157(5) .143(5) .044(3) -.033(4) .032(3) -.011(3) O2b .165(6) .112(4) .054(3) -.031(4) .028(3) -.010(3) O3b .178(6) .098(4) .046(3) -.020(4) .026(3) -.007(2) O4b .170(6) .086(4) .051(3) -.027(4) .033(3) .000(2) O5b .089(3) .077(3) .040(2) -.006(2) .016(2) .000(2) O6b .143(5) .082(4) .120(4) -.016(4) .059(4) .007(3) N1b .077(4) .071(4) .068(3) -.006(3) .022(3) -.003(3) C1b .200(10) .270(10) .099(7) -.090(10) .024(7) -.003(8) C2b .320(10) .330(10) .270(10) -.090(10) .100(10) .040(10) C3b .40(2) .39(2) .37(2) -.050(10) .040(10) .020(10) C4b .48(2) .47(2) .46(2) .03(2) .05(2) .01(2) C5b .141(7) .169(8) .098(6) -.036(7) .044(6) -.009(6) C6b .178(9) .220(10) .186(9) .037(9) .037(8) -.024(9) C7b .250(10) .260(10) .250(10) .040(10) .030(10) -.040(10) C8b .34(2) .33(2) .32(2) .06(2) .060(10) -.03(2) C9b .190(10) .176(9) .082(6) .006(8) .010(6) .005(6) C10b .220(10) .164(9) .129(7) .004(8) .000(7) .033(7) C11b .240(10) .200(10) .149(9) .010(10) -.004(9) .018(9) C12b .30(2) .210(10) .220(10) -.040(10) .010(10) -.010(10) C13b .114(6) .101(6) .047(4) .000(5) .016(4) -.002(4) C14b .072(4) .086(5) .038(3) .003(4) .013(3) .011(3) C15b .073(5) .094(5) .055(4) .008(4) .022(3) .015(3) C16b .079(5) .077(5) .079(5) -.001(4) .030(4) .009(4) C17b .091(5) .073(5) .060(4) -.004(4) .025(3) -.005(3) C18b .074(4) .077(5) .041(3) .002(4) .008(3) -.001(3) C19b .122(6) .083(5) .043(4) .005(5) .025(4) .002(3) C20b .073(5) .077(5) .089(5) -.008(4) .022(4) .006(4) C21b .099(7) .099(7) .180(10) -.004(6) .000(6) -.046(6) C22b .095(8) .089(7) .30(2) .010(6) .019(8) -.046(8) C23b .107(8) .105(7) .220(10) .006(6) .033(8) -.017(8) C24b .084(6) .132(8) .156(9) .011(6) .014(6) .025(7) C25b .078(6) .094(6) .129(7) -.004(5) .020(5) .000(5) C26b .079(5) .082(5) .095(5) .005(4) .009(4) -.008(4) C27b .089(6) .152(8) .119(7) .003(6) .041(5) -.011(6) C28b .084(7) .190(10) .180(10) -.004(7) .046(7) -.032(9) C29b .109(9) .130(10) .35(2) .039(9) .020(10) -.070(10) C30b .120(10) .140(10) .33(2) .038(9) .010(10) .060(10) C31b .115(9) .087(7) .240(10) .016(6) .007(8) .023(7) 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 Sn1a C1a . 2.127(9) yes Sn1a C5a . 2.130(10) yes Sn1a C9a . 2.080(10) yes Sn1a O1a . 2.285(4) yes Sn1a O3a 4_565 2.292(4) yes O1a C13a . 1.256(8) no O2a C13a . 1.226(8) no O3a C19a . 1.274(8) no O4a C19a . 1.213(8) no O5a C14a . 1.365(6) no O5a C18a . 1.376(7) no O6a C16a . 1.220(8) no N1a C20a . 1.490(8) no N1a C26a . 1.501(8) no C1a C2a . 1.525(9) no C2a C3a . 1.513(9) no C3a C4a . 1.514(9) no C5a C6a . 1.544(9) no C6a C7a . 1.497(9) no C7a C8a . 1.530(10) no C9a C10a . 1.500(10) no C10a C11a . 1.540(10) no C11a C12a . 1.560(10) no C13a C14a . 1.523(8) no C14a C15a . 1.319(8) no C15a C16a . 1.467(9) no C16a C17a . 1.449(9) no C17a C18a . 1.315(9) no C18a C19a . 1.544(9) no C20a C21a . 1.525(7) no C20a C25a . 1.530(7) no C21a C22a . 1.529(8) no C22a C23a . 1.527(8) no C23a C24a . 1.530(9) no C24a C25a . 1.536(8) no C26a C27a . 1.516(7) no C26a C31a . 1.519(7) no C27a C28a . 1.530(8) no C28a C29a . 1.521(9) no C29a C30a . 1.527(8) no C30a C31a . 1.530(7) no Sn1b C1b . 2.200(10) yes Sn1b C5b . 2.150(10) yes Sn1b C9b . 2.140(10) yes Sn1b O1b . 2.286(5) yes Sn1b O3b 4_566 2.292(5) yes O1b C13b . 1.258(9) no O2b C13b . 1.223(9) no O3b C19b . 1.262(8) no O4b C19b . 1.218(8) no O5b C18b . 1.367(7) no O5b C14b . 1.369(7) no O6b C16b . 1.222(8) no N1b C20b . 1.486(8) no N1b C26b . 1.495(8) no C1b C2b . 1.530(10) no C2b C3b . 1.520(10) no C3b C4b . 1.540(10) no C5b C6b . 1.552(9) no C6b C7b . 1.534(9) no C7b C8b . 1.570(10) no C9b C10b . 1.519(9) no C10b C11b . 1.544(9) no C11b C12b . 1.531(9) no C13b C14b . 1.510(10) no C14b C15b . 1.327(9) no C15b C16b . 1.445(9) no C18b C19b . 1.520(9) no C20b C21b . 1.521(7) no C20b C25b . 1.534(7) no C21b C22b . 1.542(8) no C22b C23b . 1.519(8) no C23b C24b . 1.516(8) no C24b C25b . 1.532(8) no C26b C27b . 1.516(7) no C26b C31b . 1.524(7) no C27b C28b . 1.545(8) no C28b C29b . 1.524(9) no C29b C30b . 1.527(9) no C30b C31b . 1.552(9) no N1a H1a1 . .9000 no N1a H1a2 . .9000 no C1a H1a3 . .9700 no C1a H1a4 . .9700 no C2a H2a1 . .9700 no C2a H2a2 . .9700 no C3a H3a1 . .9700 no C3a H3a2 . .9700 no C4a H4a1 . .9600 no C4a H4a2 . .9600 no C4a H4a3 . .9600 no C5a H5a1 . .9700 no C5a H5a2 . .9700 no C6a H6a1 . .9700 no C6a H6a2 . .9700 no C7a H7a1 . .9700 no C7a H7a2 . .9700 no C8a H8a1 . .9600 no C8a H8a2 . .9600 no C8a H8a3 . .9600 no C9a H9a1 . .9700 no C9a H9a2 . .9700 no C10a H10a . .9700 no C10a H10b . .9700 no C11a H11a . .9700 no C11a H11b . .9700 no C12a H12a . .9600 no C12a H12b . .9600 no C12a H12c . .9600 no C15a H15a . .9300 no C17a H17a . .9300 no C20a H20a . .9800 no C21a H21a . .9700 no C21a H21b . .9700 no C22a H22a . .9700 no C22a H22b . .9700 no C23a H23a . .9700 no C23a H23b . .9700 no C24a H24a . .9700 no C24a H24b . .9700 no C25a H25a . .9700 no C25a H25b . .9700 no C26a H26a . .9800 no C27a H27a . .9700 no C27a H27b . .9700 no C28a H28a . .9700 no C28a H28b . .9700 no C29a H29a . .9700 no C29a H29b . .9700 no C30a H30a . .9700 no C30a H30b . .9700 no C31a H31a . .9700 no C31a H31b . .9700 no N1b H1b1 . .9000 no N1b H1b2 . .9000 no C1b H1b3 . .9700 no C1b H1b4 . .9700 no C2b H2b1 . .9700 no C2b H2b2 . .9700 no C3b H3b1 . .9700 no C3b H3b2 . .9700 no C4b H4b1 . .9600 no C4b H4b2 . .9600 no C4b H4b3 . .9600 no C5b H5b1 . .9700 no C5b H5b2 . .9700 no C6b H6b1 . .9700 no C6b H6b2 . .9700 no C7b H7b1 . .9700 no C7b H7b2 . .9700 no C8b H8b1 . .9600 no C8b H8b2 . .9600 no C8b H8b3 . .9600 no C9b H9b1 . .9700 no C9b H9b2 . .9700 no C10b H10c . .9700 no C10b H10d . .9700 no C11b H11c . .9700 no C11b H11d . .9700 no C12b H12d . .9600 no C12b H12e . .9600 no C12b H12f . .9600 no C15b H15b . .9300 no C17b H17b . .9300 no C20b H20b . .9800 no C21b H21c . .9700 no C21b H21d . .9700 no C22b H22c . .9700 no C22b H22d . .9700 no C23b H23c . .9700 no C23b H23d . .9700 no C24b H24c . .9700 no C24b H24d . .9700 no C25b H25c . .9700 no C25b H25d . .9700 no C26b H26b . .9800 no C27b H27c . .9700 no C27b H27d . .9700 no C28b H28c . .9700 no C28b H28d . .9700 no C29b H29c . .9700 no C29b H29d . .9700 no C30b H30c . .9700 no C30b H30d . .9700 no C31b H31c . .9700 no C31b H31d . .9700 no