#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000383.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_2000383 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1992 _journal_volume 48 _journal_page_first 2211 _journal_page_last 2213 loop_ _publ_author_name 'Ng, S.W.' 'Wei, C.' 'Kumar Das, V.G.' _chemical_formula_sum 'C39 H33 N1 O4 S2 Sn1' _chemical_formula_weight 762.5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall ? _cell_length_a 10.9026(7) _cell_length_b 19.6140(10) _cell_length_c 16.8211(9) _cell_angle_alpha 90. _cell_angle_beta 94.512(5) _cell_angle_gamma 90. _cell_volume 3585.8(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.412 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1552 _exptl_absorpt_coefficient_mu 0.864 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn1a .21344(6) .250 .29981(4) S2a .0611(3) .11380(10) .1959(2) S3a .3494(2) .30040(10) .4790(2) O4a .1280(9) .0593(5) .2333(5) O5a -.0592(7) .1284(5) .2219(5) O6a .2372(6) .2541(4) .1117(4) O7a .2785(6) .3289(4) .4048(4) N8a .1457(7) .1833(4) .1978(5) C9a .1726(8) .2045(5) .1226(6) C10a .1128(9) .1583(5) .0592(6) C11a .1130(10) .1664(7) -.0229(6) C12a .0450(10) .1194(7) -.0711(7) C13a -.0140(10) .0670(7) -.0386(7) C14a -.0140(10) .0571(6) .0451(8) C15a .0518(9) .1052(5) .0913(6) C16a .1010(10) .3328(6) .2549(6) C17a .1460(10) .3996(6) .2551(6) C18a .0710(10) .4523(7) .2219(8) C19a -.0500(10) .4387(7) .1935(8) C20a -.0920(10) .3735(7) .1916(7) C21a -.0181(9) .3194(7) .2241(6) C22a .1420(10) .1880(6) .3889(6) C23a .0210(10) .1988(7) .4116(7) C24a -.0220(10) .1608(8) .4756(8) C25a .0530(10) .1156(8) .5159(8) C26a .169(2) .1037(7) .4931(8) C27a .2160(10) .1388(7) .4284(8) C28a .4006(9) .2278(6) .2825(6) C29a .4920(10) .2773(7) .2893(6) C30a .6160(10) .2610(9) .2754(7) C31a .6430(10) .1950(10) .2561(8) C32a .5540(10) .1433(9) .2500(10) C33a .4320(10) .1612(7) .2645(8) C34a .4438(9) .3715(6) .5205(6) C35a .5490(10) .3837(6) .4678(6) C36a .6530(10) .3444(9) .4800(8) C37a .7540(10) .3560(10) .4350(10) C38a .748(2) .4110(10) .3790(10) C39a .643(2) .4504(9) .3680(10) C40a .5430(10) .4373(7) .4136(8) C41a .2400(10) .2947(6) .5562(6) C42a .1780(10) .3604(5) .5768(6) C43a .2240(10) .3984(6) .6441(7) C44a .1610(10) .4565(7) .6663(7) C45a .0510(10) .4755(7) .6222(7) C46a .0080(10) .4381(7) .5571(9) C47a .0710(10) .3808(6) .5331(8) Sn1b .51082(5) .24171(5) .80724(3) S2b .6811(2) .1059(2) .7293(2) S3b .3776(2) .30260(10) .9747(2) O4b .6217(8) .0510(4) .7660(5) O5b .7976(7) .1260(5) .7639(5) O6b .4887(6) .2319(4) .6161(4) O7b .4309(6) .3208(4) .8969(4) N8b .5888(7) .1709(5) .7186(5) C9b .5550(10) .1840(6) .6390(6) C10b .6128(9) .1366(5) .5845(6) C11b .5960(10) .1353(7) .5003(6) C12b .6640(10) .0845(7) .4642(8) C13b .7390(10) .0367(7) .5075(8) C14b .7530(10) .0397(7) .5899(8) C15b .6870(10) .0904(6) .6260(6) C16b .3267(9) .2083(5) .7730(5) C17b .2289(8) .2512(8) .7773(6) C18b .1080(10) .2306(8) .7521(6) C19b .0920(10) .1647(9) .7230(7) C20b .1900(10) .1197(7) .7224(7) C21b .3090(10) .1430(6) .7468(7) C22b .5970(10) .3287(6) .7601(6) C23b .7070(10) .3180(7) .7213(7) C24b .7640(10) .3721(8) .6850(7) C25b .7130(10) .4364(8) .6911(8) C26b .608(2) .4481(7) .7280(10) C27b .5490(10) .3934(6) .7645(8) C28b .6030(10) .1937(5) .9095(6) C29b .7200(10) .2140(6) .9364(6) C30b .7720(10) .1875(8) 1.0099(7) C31b .7030(10) .1427(8) 1.0521(8) C32b .5900(10) .1208(8) 1.0253(9) C33b .5330(10) .1472(6) .9514(7) C34b .5040(9) .3087(6) 1.0536(6) C35b .5620(9) .3771(6) 1.0573(7) C36b .5440(10) .4194(7) 1.1217(8) C37b .6020(10) .4844(7) 1.1266(9) C38b .6760(10) .5046(8) 1.0680(10) C39b .6920(10) .4643(8) 1.0050(10) C40b .6380(10) .3971(7) .9999(8) C41b .2924(9) .3805(5) 1.0008(6) C42b .1661(8) .3811(5) .9587(6) C43b .0690(10) .3605(6) 1.0009(7) C44b -.0520(10) .3613(7) .9636(7) C45b -.0710(10) .3797(7) .8863(7) C46b .0260(10) .4010(7) .8435(7) C47b .1450(10) .4012(6) .8803(6) H11a .156351 .202607 -.045330 H12a .041476 .124191 -.127460 H13a -.057968 .035543 -.073154 H14a -.055923 .020322 .067703 H17a .227147 .409244 .277369 H18a .102844 .497204 .218854 H19a -.103365 .474939 .175662 H20a -.172301 .363979 .168000 H21a -.049861 .274332 .224709 H23a -.031024 .231255 .384039 H24a -.103542 .167252 .490106 H25a .024730 .091966 .560321 H26a .219487 .070962 .521519 H27a .295875 .128988 .412356 H29a .471833 .322552 .303379 H30a .678607 .294955 .279422 H31a .725772 .183331 .246976 H32a .574012 .098043 .235418 H34a .476123 .360481 .573033 H35a .394723 .411471 .521931 H36a .657180 .309192 .518888 H37a .825291 .328413 .441544 H38a .816052 .420244 .349357 H39a .639302 .486351 .330505 H40a .471748 .464996 .407189 H41a .283324 .277943 .603474 H42a .177780 .263097 .538467 H43a .296812 .384424 .674040 H44a .192482 .483064 .710609 H45a .006751 .514377 .637726 H46a -.066713 .451446 .527919 H47a .041131 .355955 .487130 H11b .543677 .166300 .470585 H12b .658391 .082271 .407600 H13b .779306 .002110 .479945 H14b .805576 .008961 .620194 H17b .242604 .295976 .797587 H18b .039957 .260540 .755108 H19b .012637 .150095 .702943 H20b .177116 .073842 .705711 H21b .377015 .113069 .745029 H23b .742216 .273662 .720257 H24b .834950 .365005 .656794 H25b .753314 .474009 .668508 H26b .575108 .492884 .729834 H27b .476349 .401060 .791285 H29b .764251 .244957 .906272 H30b .852414 .200355 1.029959 H31b .737202 .126506 1.102260 H32b .548129 .088237 1.055026 H33b .452638 .133894 .931875 H34b .564755 .275750 1.043460 H35b .472329 .299278 1.103451 H36b .493168 .404994 1.162019 H37b .589260 .513827 1.170045 H38b .716079 .547579 1.072602