data_2010667 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e47 _journal_page_last e48 _publ_section_title ; A pseudosymmetric triclinic modification of triphenyltin isopropylxanthate ; loop_ _publ_author_name 'Ng, Seik Weng' 'Rae, A. David' _chemical_formula_moiety 'C22 H22 O S2 Sn' _chemical_formula_sum 'C22 H22 O S2 Sn' _chemical_formula_iupac '[Sn (C6 H5)3 (C4 H7 O S2)]' _chemical_formula_weight 485.21 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3136(3) _cell_length_b 12.1240(10) _cell_length_c 27.139(3) _cell_angle_alpha 100.346(9) _cell_angle_beta 93.422(7) _cell_angle_gamma 97.605(7) _cell_volume 3297.0(6) _cell_formula_units_Z 6 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.466 _diffrn_ambient_temperature 298(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 -.05401(5) -.04852(4) .32132(2) .0508(2) Uani d . 1 . . Sn S1a -.2730(2) -.0788(2) .35070(10) .0630(10) Uani d . 1 . . S S2a -.3982(2) .0743(2) .42410(10) .0720(10) Uani d . 1 . . S O1a -.1910(4) .1328(3) .3766(2) .058000 Uani d . 1 . . O C1a -.0483(5) -.2180(3) .2821(2) .050(2) Uani d . 1 . . C C2a -.0331(6) -.3039(4) .3080(2) .060(3) Uani d . 1 . . C C3a -.0338(6) -.4142(3) .2822(2) .073(3) Uani d . 1 . . C C4a -.0497(7) -.4371(4) .2310(2) .082(3) Uani d . 1 . . C C5a -.0649(7) -.3532(5) .2047(2) .086(2) Uani d . 1 . . C C6a -.0642(6) -.2428(4) .2304(2) .0680(10) Uani d . 1 . . C C7a .0791(5) .0049(4) .3870(2) .054(3) Uani d . 1 . . C C8a .1748(6) .0973(5) .3908(2) .073(2) Uani d . 1 . . C C9a .2605(5) .1331(5) .4340(2) .089(3) Uani d . 1 . . C C10a .2494(6) .0760(6) .4729(2) .090(4) Uani d . 1 . . C C11a .1553(7) -.0157(6) .4699(2) .097(4) Uani d . 1 . . C C12a .0695(6) -.0516(4) .4266(2) .076(4) Uani d . 1 . . C C13a -.0365(5) .0674(4) .2707(2) .055(3) Uani d . 1 . . C C14a .0842(5) .1022(5) .2551(2) .069(2) Uani d . 1 . . C C15a .0976(6) .1821(5) .2241(2) .083(2) Uani d . 1 . . C C16a -.0098(7) .2260(5) .2090(2) .090(3) Uani d . 1 . . C C17a -.1303(6) .1925(5) .2240(2) .098(4) Uani d . 1 . . C C18a -.1437(5) .1127(5) .2551(2) .076(3) Uani d . 1 . . C C19a -.2847(5) .0554(4) .3861(2) .057000 Uani d . 1 . . C C20a -.1823(8) .2532(5) .4015(3) .072000 Uani d . 1 . . C C21a -.0796(10) .2759(7) .4441(3) .0900(10) Uani d . 1 . . C C22a -.1551(9) .3209(6) .3603(3) .0790(10) Uani d . 1 . . C Sn1b .45148(5) .44430(4) .32264(2) .0483(2) Uani d . 1 . . Sn S1b .2352(2) .4106(2) .35390(10) .0630(10) Uani d . 1 . . S S2b .1034(2) .5718(2) .42110(10) .0700(10) Uani d . 1 . . S O1b .3103(4) .6236(3) .3722(2) .058000 Uani d . 1 . . O C1b .4689(5) .2732(3) .2888(2) .050(2) Uani d . 1 . . C C2b .4556(6) .1868(4) .3157(2) .062(3) Uani d . 1 . . C C3b .4609(6) .0757(3) .2922(2) .075(3) Uani d . 1 . . C C4b .4793(7) .0525(3) .2423(2) .079(3) Uani d . 1 . . C C5b .4926(7) .1368(5) .2151(2) .082(2) Uani d . 1 . . C C6b .4874(6) .2480(4) .2385(2) .066(2) Uani d . 1 . . C C7b .5851(5) .5101(4) .3874(2) .054(3) Uani d . 1 . . C C8b .6803(6) .6023(5) .3898(2) .076(2) Uani d . 1 . . C C9b .7656(5) .6419(5) .4330(3) .093(3) Uani d . 1 . . C C10b .7544(6) .5889(6) .4731(2) .089(3) Uani d . 1 . . C C11b .6607(7) .4974(6) .4714(2) .092(4) Uani d . 1 . . C C12b .5754(6) .4577(4) .4283(2) .073(4) Uani d . 1 . . C C13b .4463(5) .5457(4) .2661(2) .057(3) Uani d . 1 . . C C14b .5548(5) .6150(5) .2564(2) .065(2) Uani d . 1 . . C C15b .5457(6) .6798(5) .2192(2) .079(2) Uani d . 1 . . C C16b .4284(7) .6745(6) .1923(2) .094(4) Uani d . 1 . . C C17b .3198(6) .6064(6) .2014(2) .107(5) Uani d . 1 . . C C18b .3287(5) .5415(5) .2386(2) .083(4) Uani d . 1 . . C C19b .2183(5) .5481(4) .3843(2) .0560(10) Uani d . 1 . . C C20b .3153(8) .7452(5) .3943(3) .070000 Uani d . 1 . . C C21b .4131(9) .7734(7) .4385(3) .0870(10) Uani d . 1 . . C C22b .3480(9) .8076(6) .3517(3) .0790(10) Uani d . 1 . . C Sn1c .27912(5) .12792(4) .04668(2) .0486(2) Uani d . 1 . . Sn S1c .0956(2) .2174(2) .08000(10) .0600(10) Uani d . 1 . . S S2c .0248(2) .4436(2) .08010(10) .0750(10) Uani d . 1 . . S O1c .2013(5) .3498(4) .0256(2) .0560(10) Uani d . 1 . . O C1c .2293(5) -.0301(4) .0702(2) .053(3) Uani d . 1 . . C C2c .2281(6) -.0334(4) .1206(2) .071(4) Uani d . 1 . . C C3c .1892(7) -.1350(6) .1363(2) .091(6) Uani d . 1 . . C C4c .1521(6) -.2319(4) .1015(3) .087(5) Uani d . 1 . . C C5c .1527(6) -.2304(4) .0514(2) .083(4) Uani d . 1 . . C C6c .1916(6) -.1288(4) .0356(2) .069(3) Uani d . 1 . . C C7c .4572(4) .2256(4) .0836(2) .050(2) Uani d . 1 . . C C8c .4591(5) .3324(4) .1117(2) .060(2) Uani d . 1 . . C C9c .5771(6) .3959(4) .1342(2) .072(2) Uani d . 1 . . C C10c .6913(5) .3518(5) .1283(2) .079(3) Uani d . 1 . . C C11c .6914(4) .2462(6) .1006(2) .079(4) Uani d . 1 . . C C12c .5735(5) .1826(4) .0781(2) .063(3) Uani d . 1 . . C C13c .2829(5) .1067(4) -.0330(2) .053(3) Uani d . 1 . . C C14c .1716(5) .0674(5) -.0652(2) .066(4) Uani d . 1 . . C C15c .1779(6) .0534(5) -.1170(2) .085(5) Uani d . 1 . . C C16c .2954(7) .0790(6) -.1359(2) .088(5) Uani d . 1 . . C C17c .4068(6) .1180(5) -.1046(2) .081(4) Uani d . 1 . . C C18c .4006(5) .1320(5) -.0528(2) .065(3) Uani d . 1 . . C C19c .1150(7) .3474(6) .0599(3) .0540(10) Uani d . 1 . . C C20c .2287(8) .4487(6) .0007(3) .0800(10) Uani d . 1 . . C C21c .3368(9) .5290(7) .0322(4) .104(2) Uani d . 1 . . C C22c .2552(13) .3978(9) -.0526(3) .1110(10) Uani d . 1 . . C H1C2a -.0215 -.2869 .3455 .072 Uani c . 1 . . H H1C3a -.0227 -.4763 .3011 .091 Uani c . 1 . . H H1C4a -.0501 -.5163 .2125 .100 Uani c . 1 . . H H1C5a -.0764 -.3708 .1671 .117 Uani c . 1 . . H H1C6a -.0754 -.1812 .2112 .082 Uani c . 1 . . H H1C8a .1828 .1391 .3622 .097 Uani c . 1 . . H H1C9a .3298 .2004 .4366 .123 Uani c . 1 . . H H1C10a .3109 .1018 .5039 .111 Uani c . 1 . . H H1C11a .1479 -.0571 .4985 .138 Uani c . 1 . . H H1C12a .0004 -.1189 .4243 .100 Uani c . 1 . . H H1C14a .1629 .0699 .2662 .089 Uani c . 1 . . H H1C15a .1855 .2071 .2129 .107 Uani c . 1 . . H H1C16a -.0002 .2833 .1867 .113 Uani c . 1 . . H H1C17a -.2085 .2252 .2127 .139 Uani c . 1 . . H H1C18a -.2320 .0881 .2661 .096 Uani c . 1 . . H H1C20a -.2686 .2668 .4146 .077 Uani c . 1 . . H H1C21a -.1059 .2278 .4692 .096 Uani c . 1 . . H H2C21a .0055 .2575 .4313 .090 Uani c . 1 . . H H3C21a -.0691 .3577 .4604 .110 Uani c . 1 . . H H1C22a -.2292 .3000 .3333 .076 Uani c . 1 . . H H2C22a -.1463 .4037 .3747 .096 Uani c . 1 . . H H3C22a -.0717 .3034 .3457 .082 Uani c . 1 . . H H1C2b .4421 .2040 .3523 .075 Uani c . 1 . . H H1C3b .4512 .0132 .3119 .097 Uani c . 1 . . H H1C4b .4831 -.0274 .2255 .096 Uani c . 1 . . H H1C5b .5061 .1190 .1785 .109 Uani c . 1 . . H H1C6b .4972 .3100 .2186 .081 Uani c . 1 . . H H1C8b .6884 .6411 .3603 .102 Uani c . 1 . . H H1C9b .8346 .7090 .4345 .129 Uani c . 1 . . H H1C10b .8157 .6174 .5041 .110 Uani c . 1 . . H H1C11b .6533 .4591 .5010 .129 Uani c . 1 . . H H1C12b .5067 .3906 .4270 .095 Uani c . 1 . . H H1C14b .6408 .6187 .2762 .081 Uani c . 1 . . H H1C15b .6248 .7300 .2123 .098 Uani c . 1 . . H H1C16b .4219 .7211 .1656 .118 Uani c . 1 . . H H1C17b .2341 .6031 .1815 .154 Uani c . 1 . . H H1C18b .2492 .4915 .2453 .106 Uani c . 1 . . H H1C20b .2271 .7594 .4051 .075 Uani c . 1 . . H H1C21b .3837 .7287 .4644 .092 Uani c . 1 . . H H2C21b .5000 .7543 .4279 .087 Uani c . 1 . . H H3C21b .4217 .8562 .4529 .106 Uani c . 1 . . H H1C22b .2770 .7834 .3236 .077 Uani c . 1 . . H H2C22b .3551 .8911 .3643 .096 Uani c . 1 . . H H3C22b .4335 .7891 .3393 .082 Uani c . 1 . . H H1C2c .2553 .0377 .1461 .095 Uani c . 1 . . H H1C3c .1884 -.1370 .1730 .132 Uani c . 1 . . H H1C4c .1242 -.3048 .1128 .114 Uani c . 1 . . H H1C5c .1253 -.3018 .0261 .116 Uani c . 1 . . H H1C6c .1921 -.1275 -.0011 .094 Uani c . 1 . . H H1C8c .3752 .3646 .1160 .078 Uani c . 1 . . H H1C9c .5780 .4734 .1546 .097 Uani c . 1 . . H H1C10c .7760 .3974 .1444 .104 Uani c . 1 . . H H1C11c .7757 .2145 .0965 .112 Uani c . 1 . . H H1C12c .5734 .1051 .0578 .081 Uani c . 1 . . H H1C14c .0855 .0487 -.0512 .077 Uani c . 1 . . H H1C15c .0968 .0248 -.1402 .111 Uani c . 1 . . H H1C16c .2999 .0690 -.1731 .113 Uani c . 1 . . H H1C17c .4925 .1365 -.1189 .103 Uani c . 1 . . H H1C18c .4822 .1606 -.0298 .076 Uani c . 1 . . H H1C20c .1484 .4866 -.0006 .084 Uani c . 1 . . H H1C21c .3070 .5561 .0660 .101 Uani c . 1 . . H H2C21c .4151 .4896 .0360 .113 Uani c . 1 . . H H3C21c .3609 .5952 .0155 .134 Uani c . 1 . . H H1C22c .1754 .3458 -.0696 .111 Uani c . 1 . . H H2C22c .2767 .4599 -.0718 .147 Uani c . 1 . . H H3C22c .3308 .3543 -.0514 .115 Uani c . 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 .0499(3) .0448(3) .0560(3) .0070(2) .0018(3) .0059(2) S1a .0550(10) .0440(10) .0880(10) .000000 .0140(10) .0090(10) S2a .0680(10) .0750(10) .0710(10) .0020(10) .0260(10) .0100(10) O1a .0530(10) .0460(10) .0730(10) -.0030(10) .0130(10) .0060(10) C1a .045(3) .052(2) .051(3) .004(2) -.002(2) .0090(10) C2a .063(4) .054(2) .063(4) .010(2) -.002(3) .014(2) C3a .079(5) .054(2) .085(4) .013(2) -.001(4) .010(2) C4a .089(4) .062(2) .086(3) .018(2) -.010(3) -.006(2) C5a .113(5) .076(2) .064(2) .032(3) -.009(2) -.007(2) C6a .085(3) .067(2) .051(2) .020(2) -.001(2) .0050(10) C7a .052(3) .050(4) .059(3) .012(3) .005(2) .008(2) C8a .063(3) .071(4) .077(2) -.007(3) -.002(2) .008(3) C9a .071(3) .094(5) .089(3) -.004(3) -.012(2) -.003(3) C10a .082(4) .102(5) .078(3) .020(4) -.019(3) -.004(3) C11a .110(6) .104(6) .073(3) .012(5) -.023(3) .020(4) C12a .088(4) .075(5) .065(2) .006(3) -.009(2) .022(3) C13a .055(5) .054(4) .059(3) .012(2) .005(2) .011(3) C14a .063(4) .077(3) .072(2) .009(2) .013(2) .022(2) C15a .092(4) .081(3) .077(3) .000(3) .017(3) .026(2) C16a .123(5) .078(6) .081(4) .022(3) .021(3) .034(4) C17a .109(4) .112(9) .097(5) .048(4) .020(3) .056(6) C18a .069(5) .092(7) .079(4) .029(2) .008(2) .037(4) C19a .0540(10) .0490(10) .0670(10) -.002000 .0160(10) .0080(10) C20a .0660(10) .0480(10) .0910(10) -.0040(10) .0060(10) -.0020(10) C21a .086(2) .066(2) .102(2) -.010(2) -.0100(10) -.007(2) C22a .0630(10) .0480(10) .122(2) -.0080(10) .0050(10) .0180(10) Sn1b .0470(3) .0443(3) .0544(3) .0058(2) .0040(2) .0115(2) S1b .0550(10) .0440(10) .0880(10) .000000 .0140(10) .0090(10) S2b .0660(10) .0710(10) .0720(10) .0030(10) .0260(10) .0080(10) O1b .0520(10) .0450(10) .0730(10) -.0030(10) .0140(10) .0070(10) C1b .045(3) .052(2) .052(3) .004(2) -.002(2) .0100(10) C2b .068(4) .054(2) .065(4) .010(2) .001(4) .016(2) C3b .084(6) .054(2) .088(5) .013(2) .002(5) .014(2) C4b .085(4) .060(2) .086(4) .018(2) -.006(3) -.002(2) C5b .103(4) .074(2) .067(2) .029(2) .003(2) -.001(2) C6b .078(3) .066(2) .056(2) .018(2) .008(2) .0080(10) C7b .051(3) .050(4) .060(3) .011(3) .005(2) .007(2) C8b .068(3) .071(3) .080(2) -.011(3) -.004(2) .010(3) C9b .077(3) .093(5) .092(3) -.010(3) -.014(2) -.001(3) C10b .079(3) .100(5) .079(3) .017(3) -.017(2) -.006(3) C11b .100(5) .103(5) .069(3) .013(4) -.017(3) .015(3) C12b .080(4) .074(5) .062(2) .007(3) -.005(2) .018(3) C13b .056(5) .056(4) .059(3) .011(2) .004(2) .011(3) C14b .066(4) .065(3) .066(2) .007(2) .010(2) .016(2) C15b .098(4) .071(4) .072(3) .008(2) .016(2) .023(2) C16b .111(6) .103(8) .083(4) .027(4) .011(3) .045(5) C17b .090(7) .153(12) .094(5) .021(4) -.006(3) .065(7) C18b .066(7) .112(8) .076(4) .006(3) -.008(3) .038(4) C19b .0530(10) .0470(10) .0670(10) -.002000 .0160(10) .0070(10) C20b .0640(10) .0460(10) .0930(10) -.0040(10) .0070(10) .0010(10) C21b .082(2) .0610(10) .103(2) -.0090(10) -.0070(10) -.0060(10) C22b .0610(10) .0500(10) .123(2) -.0080(10) .0060(10) .0230(10) Sn1c .0511(3) .0454(3) .0499(3) .0052(2) .0090(2) .0106(2) S1c .061(2) .0620(10) .065(2) .0150(10) .0250(10) .0230(10) S2c .071(2) .0640(10) .095(2) .0250(10) .0260(10) .0130(10) O1c .051(2) .0540(10) .069(2) .0100(10) .0170(10) .0210(10) C1c .046(5) .044(3) .070(5) .008(2) -.001(4) .010(3) C2c .085(6) .057(3) .071(7) .010(3) .000(4) .015(3) C3c .112(11) .075(4) .093(8) .011(5) .009(6) .037(4) C4c .080(8) .060(2) .126(8) .002(3) -.002(5) .040(4) C5c .085(6) .044(2) .115(6) .002(2) -.017(5) .014(3) C6c .077(5) .046(2) .079(4) .009(2) -.006(4) .005(3) C7c .056(4) .051(3) .046(3) .004(2) .004(2) .016(2) C8c .074(3) .057(3) .050(3) .011(2) .001(2) .011(2) C9c .097(4) .058(3) .057(3) -.006(3) -.013(3) .015(2) C10c .072(3) .093(6) .065(4) -.018(3) -.012(3) .029(3) C11c .058(3) .112(7) .070(5) .013(4) -.002(2) .022(4) C12c .065(3) .070(4) .057(3) .018(4) .000(2) .014(2) C13c .059(5) .047(4) .057(3) .011(3) .012(2) .013(2) C14c .068(5) .065(6) .062(3) .009(3) .005(2) .007(3) C15c .099(6) .092(9) .060(3) .019(4) .000(3) .004(3) C16c .120(7) .091(7) .058(3) .027(5) .021(3) .013(2) C17c .097(6) .081(5) .071(3) .019(4) .035(3) .017(3) C18c .066(5) .063(4) .068(3) .013(2) .021(2) .014(2) C19c .050(2) .0530(10) .063(2) .0120(10) .0140(10) .0140(10) C20c .081(2) .0670(10) .109(3) .0160(10) .035(2) .044(2) C21c .075(3) .0620(10) .183(6) .0020(10) .033(3) .044(2) C22c .145(5) .108(3) .110(3) .043(3) .067(3) .068(3) H1C2a .096 .063 .063 .024 -.001 .020 H1C3a .115 .058 .106 .024 .006 .020 H1C4a .115 .067 .107 .026 -.015 -.015 H1C5a .182 .102 .065 .062 -.014 -.016 H1C6a .125 .081 .047 .036 .007 .011 H1C8a .093 .091 .093 -.039 -.011 .025 H1C9a .097 .127 .116 -.037 -.025 .002 H1C10a .099 .131 .089 .025 -.032 -.011 H1C11a .174 .148 .086 -.007 -.045 .046 H1C12a .126 .094 .077 -.020 -.020 .044 H1C14a .059 .126 .097 .021 .023 .049 H1C15a .102 .124 .098 -.013 .023 .046 H1C16a .168 .091 .096 .030 .031 .048 H1C17a .138 .187 .141 .089 .036 .107 H1C18a .063 .144 .103 .038 .009 .065 H1C20a .075 .053 .092 .002 .012 -.011 H1C21a .098 .085 .086 -.009 -.009 -.007 H2C21a .075 .065 .117 -.014 -.014 .008 H3C21a .107 .071 .126 -.011 -.018 -.020 H1C22a .060 .051 .116 -.006 .009 .025 H2C22a .076 .046 .159 -.010 -.004 .015 H3C22a .059 .058 .128 -.011 .008 .031 H1C2b .104 .063 .067 .023 .010 .026 H1C3b .126 .057 .114 .023 .016 .026 H1C4b .109 .065 .107 .025 -.010 -.009 H1C5b .164 .097 .069 .055 .014 -.004 H1C6b .115 .078 .058 .031 .027 .017 H1C8b .101 .094 .097 -.045 -.014 .029 H1C9b .108 .128 .123 -.046 -.030 .006 H1C10b .095 .128 .089 .021 -.029 -.014 H1C11b .156 .148 .078 -.004 -.036 .038 H1C12b .115 .095 .071 -.017 -.014 .039 H1C14b .061 .101 .082 -.003 .008 .033 H1C15b .121 .089 .085 -.009 .021 .032 H1C16b .146 .131 .098 .038 .017 .066 H1C17b .102 .254 .130 .021 -.020 .117 H1C18b .066 .161 .092 -.012 -.020 .058 H1C20b .071 .049 .095 .002 .013 -.007 H1C21b .094 .078 .087 -.007 -.006 -.009 H2C21b .072 .061 .116 -.014 -.011 .008 H3C21b .102 .064 .130 -.010 -.015 -.019 H1C22b .061 .056 .116 -.006 .010 .030 H2C22b .073 .048 .161 -.010 -.002 .024 H3C22b .059 .062 .128 -.011 .011 .035 H1C2c .144 .068 .070 .013 -.007 .008 H1C3c .200 .110 .099 .018 .021 .054 H1C4c .107 .073 .171 -.003 -.003 .063 H1C5c .143 .046 .145 -.001 -.037 .005 H1C6c .140 .059 .076 .015 -.006 -.001 H1C8c .092 .083 .061 .034 .001 .002 H1C9c .150 .059 .071 -.002 -.029 .008 H1C10c .087 .131 .083 -.039 -.025 .041 H1C11c .065 .178 .096 .037 -.003 .022 H1C12c .096 .080 .070 .040 -.006 .006 H1C14c .064 .082 .077 .001 .003 .002 H1C15c .116 .134 .070 .020 -.015 -.006 H1C16c .163 .122 .059 .038 .027 .015 H1C17c .114 .110 .092 .017 .057 .021 H1C18c .060 .086 .084 .010 .021 .012 H1C20c .089 .068 .109 .022 .025 .045 H1C21c .075 .053 .171 .000 .006 .018 H2C21c .065 .068 .211 -.002 .034 .044 H3C21c .101 .073 .246 .004 .057 .071 H1C22c .166 .117 .076 .052 .041 .053 H2C22c .199 .137 .152 .059 .098 .102 H3C22c .138 .112 .128 .042 .087 .069 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 Sn1a S1a . . 2.4430(10) yes Sn1a C1a . . 2.148(3) yes Sn1a C7a . . 2.131(3) yes Sn1a C13a . . 2.134(3) yes S1a C19a . . 1.758(5) no S2a C19a . . 1.617(5) no O1a C19a . . 1.326(6) no O1a C20a . . 1.484(6) no C1a C2a . . 1.376(2) no C1a C6a . . 1.376(2) no C2a C3a . . 1.393(3) no C3a C4a . . 1.363(3) no C4a C5a . . 1.363(3) no C5a C6a . . 1.393(3) no C7a C8a . . 1.376(2) no C7a C12a . . 1.376(2) no C8a C9a . . 1.393(3) no C9a C10a . . 1.363(3) no C10a C11a . . 1.363(3) no C11a C12a . . 1.393(3) no C13a C14a . . 1.376(2) no C13a C18a . . 1.376(2) no C14a C15a . . 1.393(3) no C15a C16a . . 1.363(3) no C16a C17a . . 1.363(3) no C17a C18a . . 1.393(3) no C20a C21a . . 1.481(9) no C20a C22a . . 1.520(9) no Sn1b S1b . . 2.4440(10) yes Sn1b C1b . . 2.148(3) yes Sn1b C7b . . 2.131(3) yes Sn1b C13b . . 2.133(3) yes S1b C19b . . 1.757(5) no S2b C19b . . 1.616(5) no O1b C19b . . 1.328(6) no O1b C20b . . 1.482(6) no C1b C2b . . 1.376(2) no C1b C6b . . 1.376(2) no C2b C3b . . 1.393(3) no C3b C4b . . 1.363(3) no C4b C5b . . 1.363(3) no C5b C6b . . 1.393(3) no C7b C8b . . 1.376(2) no C7b C12b . . 1.376(2) no C8b C9b . . 1.393(3) no C9b C10b . . 1.363(3) no C10b C11b . . 1.363(3) no C11b C12b . . 1.393(3) no C13b C14b . . 1.376(2) no C13b C18b . . 1.376(2) no C14b C15b . . 1.393(3) no C15b C16b . . 1.363(3) no C16b C17b . . 1.363(3) no C17b C18b . . 1.393(3) no C20b C21b . . 1.480(9) no C20b C22b . . 1.520(9) no Sn1c S1c . . 2.444(2) yes Sn1c C1c . . 2.136(4) yes Sn1c C7c . . 2.135(4) yes Sn1c C13c . . 2.135(4) yes S1c C19c . . 1.750(7) no S2c C19c . . 1.626(7) no O1c C19c . . 1.326(7) no O1c C20c . . 1.483(6) no C1c C2c . . 1.376(2) no C1c C6c . . 1.376(2) no C2c C3c . . 1.393(3) no C3c C4c . . 1.363(3) no C4c C5c . . 1.363(3) no C5c C6c . . 1.393(3) no C7c C8c . . 1.376(2) no C7c C12c . . 1.376(2) no C8c C9c . . 1.393(3) no C9c C10c . . 1.363(3) no C10c C11c . . 1.363(3) no C11c C12c . . 1.393(3) no C13c C14c . . 1.376(2) no C13c C18c . . 1.376(2) no C14c C15c . . 1.393(3) no C15c C16c . . 1.363(3) no C16c C17c . . 1.363(3) no C17c C18c . . 1.393(3) no C20c C21c . . 1.490(9) no C20c C22c . . 1.523(9) no Sn1a O1a . . 2.995(4) no Sn1b O1b . . 2.945(4) no Sn1c O1c . . 3.045(4) no