#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000039.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_8000039
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1088
_publ_section_title
;
 Generation of 9-Stannaphenanthrene and Its Reactivities
;
_chemical_formula_sum 'C59 H97 N O Si6 Sn'
loop_
_publ_author_name
 'Yoshiyuki Mizuhata'
 'Nobuhiro Takeda'
 'Takahiro Sasamori'
 'Norihiro Tokitoh'
_cell_measurement_temperature  93(2)
_diffrn_ambient_temperature    93(2)
_cell_length_a       9.8361(9)
_cell_length_b       15.5831(11)
_cell_length_c       21.8919(17)
_cell_angle_alpha    107.957(3)
_cell_angle_beta     96.281(3)
_cell_angle_gamma    88.936(7)
_cell_volume          3172.50
_symmetry_space_group_name_H-M    'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 1 0.63844(3) 0.506190(18) 0.236940(13) 1 0.01777(9) Uani d . . .
C1 1 0.7811(3) 0.3990(2) 0.21764(17) 1 0.0175(9) Uani d . . .
H1 1 0.8713 0.4257 0.2152 1 0.021 Uiso calc R . .
C2 1 0.7265(4) 0.3432(2) 0.14909(18) 1 0.0205(9) Uani d . . .
N1 1 0.6319(3) 0.3689(2) 0.11405(15) 1 0.0257(8) Uani d . . .
O1 1 0.5706(3) 0.45213(16) 0.14182(12) 1 0.0275(7) Uani d . . .
C3 1 0.5089(3) 0.4488(2) 0.28547(17) 1 0.0177(9) Uani d . . .
C4 1 0.3714(4) 0.4705(3) 0.28691(19) 1 0.0279(10) Uani d . . .
H2 1 0.3374 0.5173 0.2703 1 0.034 Uiso calc R . .
C5 1 0.2826(4) 0.4255(3) 0.3122(2) 1 0.0345(12) Uani d . . .
H3 1 0.1894 0.4424 0.3140 1 0.041 Uiso calc R . .
C6 1 0.3309(4) 0.3560(3) 0.3345(2) 1 0.0329(11) Uani d . . .
H4 1 0.2705 0.3239 0.3509 1 0.039 Uiso calc R . .
C7 1 0.4667(4) 0.3330(3) 0.33324(18) 1 0.0269(10) Uani d . . .
H5 1 0.4986 0.2844 0.3483 1 0.032 Uiso calc R . .
C8 1 0.5589(4) 0.3802(3) 0.31002(18) 1 0.0193(9) Uani d . . .
C9 1 0.7066(4) 0.3522(2) 0.31465(18) 1 0.0189(9) Uani d . . .
C10 1 0.7528(4) 0.3206(2) 0.36635(19) 1 0.0241(10) Uani d . . .
H6 1 0.6932 0.3241 0.3983 1 0.029 Uiso calc R . .
C11 1 0.8800(4) 0.2847(3) 0.3732(2) 1 0.0283(10) Uani d . . .
H7 1 0.9067 0.2635 0.4090 1 0.034 Uiso calc R . .
C12 1 0.9683(4) 0.2798(3) 0.3278(2) 1 0.0282(10) Uani d . . .
H8 1 1.0548 0.2522 0.3305 1 0.034 Uiso calc R . .
C13 1 0.9298(4) 0.3153(2) 0.2782(2) 1 0.0233(10) Uani d . . .
H9 1 0.9928 0.3133 0.2479 1 0.028 Uiso calc R . .
C14 1 0.8018(3) 0.3541(2) 0.27045(18) 1 0.0180(9) Uani d . . .
C15 1 0.6619(3) 0.6489(2) 0.27152(17) 1 0.0155(9) Uani d . A .
C16 1 0.7190(3) 0.6854(2) 0.33604(18) 1 0.0177(9) Uani d . . .
C17 1 0.7331(4) 0.7793(2) 0.36203(18) 1 0.0220(9) Uani d . A .
H10 1 0.7710 0.8044 0.4057 1 0.026 Uiso calc R . .
C18 1 0.6941(4) 0.8366(2) 0.32643(19) 1 0.0223(9) Uani d . . .
C19 1 0.6365(4) 0.7987(2) 0.26302(18) 1 0.0215(9) Uani d . A .
H11 1 0.6082 0.8375 0.2382 1 0.026 Uiso calc R . .
C20 1 0.6190(3) 0.7057(2) 0.23460(18) 1 0.0168(9) Uani d . . .
C21 1 0.7706(3) 0.6290(2) 0.37896(17) 1 0.0176(9) Uani d . . .
H12 1 0.7463 0.5655 0.3522 1 0.021 Uiso calc R . .
Si1 1 0.96463(10) 0.63231(7) 0.39044(5) 1 0.0209(3) Uani d . . .
C22 1 1.0246(4) 0.6035(3) 0.30894(18) 1 0.0279(10) Uani d . . .
H13 1 1.1244 0.6105 0.3134 1 0.042 Uiso calc R . .
H14 1 0.9824 0.6438 0.2860 1 0.042 Uiso calc R . .
H15 1 0.9986 0.5409 0.2845 1 0.042 Uiso calc R . .
C23 1 1.0417(4) 0.7454(3) 0.43783(19) 1 0.0327(11) Uani d . . .
H16 1 1.0020 0.7677 0.4789 1 0.049 Uiso calc R . .
H17 1 1.0225 0.7878 0.4131 1 0.049 Uiso calc R . .
H18 1 1.1408 0.7399 0.4463 1 0.049 Uiso calc R . .
C24 1 1.0260(4) 0.5492(3) 0.4315(2) 1 0.0323(11) Uani d . . .
H19 1 0.9831 0.4902 0.4082 1 0.048 Uiso calc R . .
H20 1 1.0017 0.5689 0.4759 1 0.048 Uiso calc R . .
H21 1 1.1256 0.5444 0.4321 1 0.048 Uiso calc R . .
Si2 1 0.67102(10) 0.64948(8) 0.45211(5) 1 0.0224(3) Uani d . . .
C25 1 0.6690(4) 0.5445(3) 0.47478(19) 1 0.0322(11) Uani d . . .
H22 1 0.7628 0.5236 0.4802 1 0.048 Uiso calc R . .
H23 1 0.6147 0.4980 0.4407 1 0.048 Uiso calc R . .
H24 1 0.6283 0.5563 0.5154 1 0.048 Uiso calc R . .
C26 1 0.7482(4) 0.7421(3) 0.52391(18) 1 0.0319(11) Uani d . . .
H25 1 0.6920 0.7510 0.5596 1 0.048 Uiso calc R . .
H26 1 0.7520 0.7981 0.5126 1 0.048 Uiso calc R . .
H27 1 0.8409 0.7257 0.5371 1 0.048 Uiso calc R . .
C27 1 0.4917(4) 0.6790(3) 0.43032(19) 1 0.0322(11) Uani d . . .
H28 1 0.4513 0.6316 0.3921 1 0.048 Uiso calc R . .
H29 1 0.4913 0.7365 0.4209 1 0.048 Uiso calc R . .
H30 1 0.4381 0.6843 0.4665 1 0.048 Uiso calc R . .
C28 1 0.7157(5) 0.9369(3) 0.3586(2) 0.882(4) 0.0206(13) Uani d PU A 1
H79 1 0.7543 0.9409 0.4036 0.882(4) 0.025 Uiso calc PR A 1
Si3 1 0.86016(17) 0.98308(9) 0.32634(8) 0.882(4) 0.0271(5) Uani d P A 1
C29 1 0.9684(6) 0.8898(5) 0.2833(4) 0.882(4) 0.0382(18) Uani d P A 1
H80 1 0.9135 0.8493 0.2458 0.882(4) 0.057 Uiso calc PR A 1
H81 1 1.0037 0.8560 0.3125 0.882(4) 0.057 Uiso calc PR A 1
H82 1 1.0451 0.9148 0.2689 0.882(4) 0.057 Uiso calc PR A 1
C30 1 0.7961(5) 1.0469(3) 0.2707(2) 0.882(4) 0.0347(13) Uani d P A 1
H83 1 0.7389 1.0070 0.2337 0.882(4) 0.052 Uiso calc PR A 1
H84 1 0.8737 1.0697 0.2554 0.882(4) 0.052 Uiso calc PR A 1
H85 1 0.7417 1.0977 0.2934 0.882(4) 0.052 Uiso calc PR A 1
C31 1 0.9691(5) 1.0579(3) 0.3976(3) 0.882(4) 0.0451(15) Uani d PU A 1
H86 1 1.0023 1.0234 0.4266 0.882(4) 0.068 Uiso calc PR A 1
H87 1 0.9150 1.1086 0.4206 0.882(4) 0.068 Uiso calc PR A 1
H88 1 1.0473 1.0809 0.3827 0.882(4) 0.068 Uiso calc PR A 1
Si4 1 0.5525(2) 1.00228(16) 0.37075(11) 0.882(4) 0.0305(5) Uani d P A 1
C32 1 0.4417(6) 0.9439(4) 0.4104(3) 0.882(4) 0.0481(17) Uani d PU A 1
H89 1 0.4919 0.9386 0.4503 0.882(4) 0.072 Uiso calc PR A 1
H90 1 0.4162 0.8836 0.3811 0.882(4) 0.072 Uiso calc PR A 1
H91 1 0.3589 0.9789 0.4208 0.882(4) 0.072 Uiso calc PR A 1
C33 1 0.4520(5) 1.0104(3) 0.2967(2) 0.882(4) 0.0461(16) Uani d P A 1
H92 1 0.3699 1.0457 0.3080 0.882(4) 0.069 Uiso calc PR A 1
H93 1 0.4252 0.9497 0.2683 0.882(4) 0.069 Uiso calc PR A 1
H94 1 0.5075 1.0401 0.2742 0.882(4) 0.069 Uiso calc PR A 1
C34 1 0.5983(7) 1.1181(5) 0.4253(4) 0.882(4) 0.0417(18) Uani d PU A 1
H95 1 0.6520 1.1143 0.4648 0.882(4) 0.063 Uiso calc PR A 1
H96 1 0.5146 1.1517 0.4364 0.882(4) 0.063 Uiso calc PR A 1
H97 1 0.6525 1.1493 0.4033 0.882(4) 0.063 Uiso calc PR A 1
C35 1 0.758(4) 0.944(3) 0.339(2) 0.118(4) 0.019(4) Uani d PU A 2
H98 1 0.7365 0.9542 0.2964 0.118(4) 0.023 Uiso calc PR A 2
Si5 1 0.9376(16) 0.9667(8) 0.3583(8) 0.118(4) 0.052(5) Uani d P A 2
C36 1 1.027(5) 0.882(4) 0.305(2) 0.118(4) 0.037(14) Uani d P A 2
H99 1 1.1255 0.8935 0.3160 0.118(4) 0.055 Uiso calc PR A 2
H100 1 1.0010 0.8827 0.2605 0.118(4) 0.055 Uiso calc PR A 2
H101 1 1.0037 0.8231 0.3085 0.118(4) 0.055 Uiso calc PR A 2
C37 1 0.979(4) 1.070(3) 0.348(2) 0.118(4) 0.059(10) Uani d PU A 2
H102 1 1.0769 1.0829 0.3594 0.118(4) 0.089 Uiso calc PR A 2
H103 1 0.9273 1.1187 0.3754 0.118(4) 0.089 Uiso calc PR A 2
H104 1 0.9543 1.0673 0.3024 0.118(4) 0.089 Uiso calc PR A 2
C38 1 1.002(5) 0.983(3) 0.450(2) 0.118(4) 0.10(2) Uani d P A 2
H105 1 1.1011 0.9960 0.4575 0.118(4) 0.154 Uiso calc PR A 2
H106 1 0.9838 0.9280 0.4604 0.118(4) 0.154 Uiso calc PR A 2
H107 1 0.9546 1.0338 0.4775 0.118(4) 0.154 Uiso calc PR A 2
Si6 1 0.625(3) 1.0064(17) 0.3874(14) 0.118(4) 0.082(9) Uani d P A 2
C39 1 0.674(9) 0.994(5) 0.481(4) 0.118(4) 0.25(6) Uani d P A 2
H108 1 0.6102 1.0299 0.5095 0.118(4) 0.369 Uiso calc PR A 2
H109 1 0.7676 1.0169 0.4969 0.118(4) 0.369 Uiso calc PR A 2
H110 1 0.6673 0.9309 0.4784 0.118(4) 0.369 Uiso calc PR A 2
C40 1 0.453(5) 0.966(3) 0.371(3) 0.118(4) 0.064(10) Uani d PU A 2
H111 1 0.3975 1.0056 0.4024 0.118(4) 0.096 Uiso calc PR A 2
H112 1 0.4501 0.9046 0.3746 0.118(4) 0.096 Uiso calc PR A 2
H113 1 0.4169 0.9645 0.3273 0.118(4) 0.096 Uiso calc PR A 2
C41 1 0.654(6) 1.126(4) 0.417(4) 0.118(4) 0.052(11) Uani d PU A 2
H114 1 0.5867 1.1546 0.4461 0.118(4) 0.077 Uiso calc PR A 2
H115 1 0.6460 1.1506 0.3801 0.118(4) 0.077 Uiso calc PR A 2
H116 1 0.7466 1.1395 0.4396 0.118(4) 0.077 Uiso calc PR A 2
C42 1 0.5547(3) 0.6707(2) 0.16556(17) 1 0.0180(9) Uani d . A .
H31 1 0.5578 0.6037 0.1559 1 0.022 Uiso calc R . .
Si7 1 0.66464(11) 0.69306(7) 0.10629(5) 1 0.0222(3) Uani d . . .
C43 1 0.8431(4) 0.6636(3) 0.1293(2) 1 0.0414(13) Uani d . A .
H32 1 0.8476 0.5988 0.1239 1 0.062 Uiso calc R . .
H33 1 0.8713 0.6977 0.1745 1 0.062 Uiso calc R . .
H34 1 0.9044 0.6787 0.1016 1 0.062 Uiso calc R . .
C44 1 0.5995(5) 0.6195(3) 0.02484(19) 1 0.0483(13) Uani d . A .
H35 1 0.5073 0.6381 0.0129 1 0.072 Uiso calc R . .
H36 1 0.5966 0.5568 0.0250 1 0.072 Uiso calc R . .
H37 1 0.6603 0.6248 -0.0065 1 0.072 Uiso calc R . .
C45 1 0.6686(4) 0.8123(3) 0.1070(2) 1 0.0351(11) Uani d . A .
H38 1 0.7235 0.8177 0.0735 1 0.053 Uiso calc R . .
H39 1 0.7093 0.8503 0.1494 1 0.053 Uiso calc R . .
H40 1 0.5752 0.8319 0.0984 1 0.053 Uiso calc R . .
Si8 1 0.36466(11) 0.69407(8) 0.15577(6) 1 0.0282(3) Uani d . . .
C46 1 0.2777(4) 0.5945(4) 0.0957(3) 1 0.079(2) Uani d . A .
H41 1 0.1786 0.6001 0.0967 1 0.118 Uiso calc R . .
H42 1 0.3079 0.5398 0.1060 1 0.118 Uiso calc R . .
H43 1 0.3007 0.5908 0.0525 1 0.118 Uiso calc R . .
C47 1 0.2948(5) 0.7122(4) 0.2342(3) 1 0.084(2) Uani d . A .
H44 1 0.3389 0.7655 0.2663 1 0.125 Uiso calc R . .
H45 1 0.3127 0.6592 0.2488 1 0.125 Uiso calc R . .
H46 1 0.1959 0.7214 0.2288 1 0.125 Uiso calc R . .
C48 1 0.3210(5) 0.7942(3) 0.1300(3) 1 0.0717(18) Uani d . A .
H47 1 0.2216 0.8018 0.1270 1 0.108 Uiso calc R . .
H48 1 0.3526 0.7861 0.0877 1 0.108 Uiso calc R . .
H49 1 0.3655 0.8478 0.1616 1 0.108 Uiso calc R . .
C49 1 0.7997(4) 0.2560(2) 0.12218(17) 1 0.0195(9) Uani d . . .
C50 1 0.7439(4) 0.1716(2) 0.11916(17) 1 0.0194(9) Uani d . . .
C51 1 0.8317(4) 0.1000(2) 0.11596(18) 1 0.0211(9) Uani d . . .
H50 1 0.7944 0.0437 0.1150 1 0.025 Uiso calc R . .
C52 1 0.9725(4) 0.1069(3) 0.11407(18) 1 0.0230(10) Uani d . . .
C53 1 1.0204(4) 0.1861(3) 0.10806(18) 1 0.0259(10) Uani d . . .
H51 1 1.1142 0.1901 0.1025 1 0.031 Uiso calc R . .
C54 1 0.9384(4) 0.2604(3) 0.10976(18) 1 0.0245(10) Uani d . . .
C55 1 0.5878(4) 0.1531(2) 0.11444(19) 1 0.0223(10) Uani d . . .
C56 1 0.5576(4) 0.0544(3) 0.1086(2) 1 0.0308(11) Uani d . . .
H52 1 0.4585 0.0444 0.1043 1 0.046 Uiso calc R . .
H53 1 0.5998 0.0412 0.1473 1 0.046 Uiso calc R . .
H54 1 0.5953 0.0146 0.0704 1 0.046 Uiso calc R . .
C57 1 0.5175(4) 0.1685(3) 0.05267(19) 1 0.0334(11) Uani d . . .
H55 1 0.5600 0.1307 0.0153 1 0.050 Uiso calc R . .
H56 1 0.5275 0.2321 0.0555 1 0.050 Uiso calc R . .
H57 1 0.4202 0.1525 0.0477 1 0.050 Uiso calc R . .
C58 1 0.5224(4) 0.2105(3) 0.17379(19) 1 0.0313(11) Uani d . . .
H58 1 0.5277 0.2743 0.1763 1 0.047 Uiso calc R . .
H59 1 0.5715 0.2019 0.2129 1 0.047 Uiso calc R . .
H60 1 0.4264 0.1921 0.1702 1 0.047 Uiso calc R . .
C59 1 1.0705(4) 0.0306(3) 0.1179(2) 1 0.0280(11) Uani d . . .
C60 1 1.1629(4) 0.0080(3) 0.0633(2) 1 0.0421(13) Uani d . . .
H61 1 1.2262 -0.0395 0.0678 1 0.063 Uiso calc R . .
H62 1 1.2152 0.0621 0.0656 1 0.063 Uiso calc R . .
H63 1 1.1066 -0.0129 0.0215 1 0.063 Uiso calc R . .
C61 1 0.9948(4) -0.0556(3) 0.1137(2) 1 0.0439(13) Uani d . . .
H64 1 0.9310 -0.0736 0.0741 1 0.066 Uiso calc R . .
H65 1 0.9437 -0.0452 0.1513 1 0.066 Uiso calc R . .
H66 1 1.0608 -0.1037 0.1130 1 0.066 Uiso calc R . .
C62 1 1.1605(4) 0.0622(3) 0.1827(2) 1 0.0412(12) Uani d . . .
H67 1 1.2249 0.0146 0.1860 1 0.062 Uiso calc R . .
H68 1 1.1027 0.0751 0.2181 1 0.062 Uiso calc R . .
H69 1 1.2115 0.1169 0.1854 1 0.062 Uiso calc R . .
C63 1 1.0089(4) 0.3382(3) 0.0939(2) 1 0.0325(11) Uani d . . .
C64 1 1.1287(4) 0.3787(3) 0.1443(2) 1 0.0490(14) Uani d . . .
H70 1 1.1794 0.4212 0.1300 1 0.073 Uiso calc R . .
H71 1 1.1895 0.3304 0.1498 1 0.073 Uiso calc R . .
H72 1 1.0943 0.4105 0.1856 1 0.073 Uiso calc R . .
C65 1 1.0607(5) 0.2961(3) 0.0273(2) 1 0.0547(15) Uani d . . .
H73 1 1.1023 0.3432 0.0141 1 0.082 Uiso calc R . .
H74 1 0.9837 0.2678 -0.0045 1 0.082 Uiso calc R . .
H75 1 1.1290 0.2504 0.0301 1 0.082 Uiso calc R . .
C66 1 0.9176(5) 0.4155(3) 0.0863(2) 1 0.0465(13) Uani d . . .
H76 1 0.8866 0.4486 0.1281 1 0.070 Uiso calc R . .
H77 1 0.8381 0.3909 0.0549 1 0.070 Uiso calc R . .
H78 1 0.9694 0.4563 0.0710 1 0.070 Uiso calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.02057(15) 0.01508(15) 0.01718(16) 0.00525(11) -0.00081(11) 0.00083(11)
C1 0.017(2) 0.017(2) 0.018(2) 0.0048(17) 0.0025(17) -0.0013(17)
C2 0.026(2) 0.017(2) 0.017(2) 0.0032(18) 0.0025(19) -0.0017(18)
N1 0.037(2) 0.0181(19) 0.019(2) 0.0040(16) -0.0026(17) 0.0044(16)
O1 0.0419(17) 0.0155(15) 0.0200(16) 0.0024(12) -0.0087(13) 0.0090(13)
C3 0.016(2) 0.016(2) 0.019(2) 0.0027(17) 0.0007(17) 0.0003(17)
C4 0.022(2) 0.024(2) 0.037(3) 0.008(2) 0.001(2) 0.0004(19)
C5 0.018(2) 0.039(3) 0.043(3) 0.008(2) 0.006(2) 0.000(2)
C6 0.023(2) 0.041(3) 0.037(3) 0.014(2) 0.009(2) -0.007(2)
C7 0.030(2) 0.029(2) 0.024(2) 0.011(2) 0.005(2) -0.003(2)
C8 0.020(2) 0.023(2) 0.014(2) 0.0043(18) 0.0016(17) -0.0019(18)
C9 0.020(2) 0.013(2) 0.022(2) 0.0038(18) 0.0004(18) -0.0011(17)
C10 0.026(2) 0.024(2) 0.024(2) 0.0095(19) 0.0006(19) -0.0019(19)
C11 0.032(2) 0.026(2) 0.028(3) 0.015(2) -0.007(2) -0.001(2)
C12 0.023(2) 0.026(2) 0.035(3) 0.011(2) -0.003(2) 0.0007(19)
C13 0.019(2) 0.019(2) 0.030(3) 0.0057(19) -0.0002(19) 0.0002(18)
C14 0.018(2) 0.015(2) 0.019(2) 0.0044(17) -0.0020(17) -0.0025(17)
C15 0.0144(19) 0.015(2) 0.016(2) 0.0030(17) 0.0034(17) 0.0018(16)
C16 0.0158(19) 0.020(2) 0.018(2) 0.0066(18) 0.0030(17) 0.0041(17)
C17 0.028(2) 0.019(2) 0.015(2) 0.0006(18) -0.0018(18) 0.0039(18)
C18 0.027(2) 0.015(2) 0.024(2) 0.0050(19) 0.0000(19) 0.0037(18)
C19 0.030(2) 0.017(2) 0.019(2) 0.0090(18) 0.0017(19) 0.0055(18)
C20 0.0150(19) 0.019(2) 0.018(2) 0.0075(18) 0.0046(17) 0.0035(17)
C21 0.021(2) 0.016(2) 0.015(2) 0.0041(17) 0.0014(17) 0.0028(17)
Si1 0.0196(6) 0.0223(6) 0.0207(6) 0.0076(5) 0.0001(5) 0.0023(5)
C22 0.022(2) 0.031(3) 0.032(3) 0.010(2) 0.0056(19) 0.0039(19)
C23 0.027(2) 0.033(3) 0.034(3) 0.007(2) -0.002(2) -0.002(2)
C24 0.024(2) 0.039(3) 0.037(3) 0.018(2) 0.001(2) 0.011(2)
Si2 0.0217(6) 0.0281(7) 0.0166(6) 0.0058(5) 0.0016(5) 0.0011(5)
C25 0.036(2) 0.040(3) 0.025(3) 0.014(2) 0.009(2) 0.001(2)
C26 0.034(2) 0.040(3) 0.018(2) 0.003(2) 0.004(2) -0.002(2)
C27 0.027(2) 0.040(3) 0.026(3) 0.005(2) 0.007(2) 0.005(2)
C28 0.035(3) 0.013(2) 0.014(3) 0.005(2) 0.004(2) 0.005(2)
Si3 0.0363(10) 0.0168(8) 0.0251(9) 0.0039(6) -0.0040(7) -0.0043(7)
C29 0.035(5) 0.034(4) 0.048(5) 0.015(3) 0.002(3) -0.002(4)
C30 0.047(3) 0.030(3) 0.027(3) 0.008(2) 0.005(2) -0.006(2)
C31 0.056(3) 0.030(3) 0.039(4) 0.002(3) -0.012(3) -0.008(3)
Si4 0.0427(13) 0.0186(9) 0.0282(10) 0.0025(7) 0.0100(10) 0.0092(11)
C32 0.062(4) 0.036(3) 0.049(4) 0.011(3) 0.023(3) 0.004(3)
C33 0.047(3) 0.047(4) 0.043(4) 0.014(3) 0.006(3) 0.025(3)
C34 0.057(5) 0.022(3) 0.046(4) 0.005(3) 0.021(4) 0.009(4)
C35 0.034(6) 0.013(5) 0.013(6) 0.006(6) 0.006(6) 0.005(6)
Si5 0.066(10) 0.030(7) 0.065(11) 0.022(7) 0.002(9) -0.010(7)
C36 0.03(3) 0.02(2) 0.04(3) -0.01(2) -0.01(2) 0.01(3)
C37 0.056(16) 0.038(16) 0.062(18) -0.008(17) -0.011(17) 0.019(15)
C38 0.12(5) 0.02(3) 0.13(5) 0.01(3) -0.06(4) -0.01(3)
Si6 0.101(19) 0.049(11) 0.11(2) 0.020(13) 0.062(17) -0.008(15)
C39 0.38(14) 0.21(9) 0.28(11) 0.22(9) 0.22(11) 0.22(10)
C40 0.065(17) 0.046(18) 0.067(19) -0.003(17) 0.012(18) 0.021(17)
C41 0.06(2) 0.027(17) 0.053(18) -0.010(16) 0.028(19) 0.005(19)
C42 0.023(2) 0.014(2) 0.018(2) 0.0061(17) -0.0010(17) 0.0007(17)
Si7 0.0266(6) 0.0226(6) 0.0169(6) 0.0061(5) -0.0002(5) -0.0034(5)
C43 0.031(3) 0.056(3) 0.046(3) 0.026(3) 0.014(2) 0.013(2)
C44 0.071(3) 0.047(3) 0.023(3) 0.004(2) 0.006(2) -0.026(3)
C45 0.040(3) 0.032(3) 0.039(3) 0.018(2) 0.006(2) -0.004(2)
Si8 0.0219(6) 0.0297(7) 0.0351(8) 0.0144(6) -0.0004(6) 0.0035(5)
C46 0.029(3) 0.071(4) 0.113(5) 0.003(4) -0.021(3) -0.003(3)
C47 0.036(3) 0.159(7) 0.088(5) 0.078(5) 0.026(3) 0.024(4)
C48 0.039(3) 0.064(4) 0.132(6) 0.060(4) 0.006(3) 0.018(3)
C49 0.026(2) 0.019(2) 0.012(2) 0.0038(17) 0.0032(18) 0.0032(18)
C50 0.022(2) 0.016(2) 0.017(2) 0.0016(18) 0.0022(18) 0.0018(18)
C51 0.024(2) 0.015(2) 0.023(2) 0.0045(18) 0.0011(18) -0.0014(18)
C52 0.023(2) 0.021(2) 0.022(2) 0.0002(19) 0.0029(18) -0.0009(18)
C53 0.018(2) 0.029(2) 0.027(3) 0.001(2) 0.0068(19) -0.0012(19)
C54 0.035(2) 0.019(2) 0.018(2) 0.0003(18) 0.0063(19) -0.0052(19)
C55 0.020(2) 0.017(2) 0.027(2) 0.0023(19) -0.0005(18) 0.0010(17)
C56 0.018(2) 0.027(2) 0.044(3) 0.007(2) -0.001(2) -0.0036(19)
C57 0.032(2) 0.028(3) 0.034(3) 0.005(2) -0.010(2) 0.001(2)
C58 0.021(2) 0.031(3) 0.039(3) 0.005(2) 0.004(2) -0.0041(19)
C59 0.018(2) 0.026(2) 0.039(3) 0.008(2) 0.002(2) 0.0062(19)
C60 0.025(2) 0.046(3) 0.046(3) 0.001(2) 0.003(2) 0.011(2)
C61 0.029(2) 0.022(3) 0.081(4) 0.018(3) 0.003(2) 0.011(2)
C62 0.031(2) 0.042(3) 0.050(3) 0.014(3) 0.000(2) 0.007(2)
C63 0.044(3) 0.023(2) 0.031(3) 0.005(2) 0.016(2) -0.005(2)
C64 0.052(3) 0.043(3) 0.050(3) 0.008(3) 0.015(3) -0.023(2)
C65 0.081(4) 0.042(3) 0.046(3) 0.010(3) 0.039(3) -0.007(3)
C66 0.074(3) 0.034(3) 0.039(3) 0.017(2) 0.021(3) -0.007(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn1 O1 2.031(2)
Sn1 C3 2.116(4)
Sn1 C15 2.126(3)
Sn1 C1 2.131(3)
C1 C14 1.520(5)
C1 C2 1.528(5)
C1 H1 1.0000
C2 N1 1.278(5)
C2 C49 1.509(5)
N1 O1 1.407(3)
C3 C4 1.389(5)
C3 C8 1.397(5)
C4 C5 1.389(5)
C4 H2 0.9500
C5 C6 1.376(6)
C5 H3 0.9500
C6 C7 1.377(5)
C6 H4 0.9500
C7 C8 1.407(5)
C7 H5 0.9500
C8 C9 1.511(5)
C9 C10 1.397(5)
C9 C14 1.425(5)
C10 C11 1.374(5)
C10 H6 0.9500
C11 C12 1.375(5)
C11 H7 0.9500
C12 C13 1.378(5)
C12 H8 0.9500
C13 C14 1.403(5)
C13 H9 0.9500
C15 C20 1.403(5)
C15 C16 1.406(5)
C16 C17 1.400(5)
C16 C21 1.517(5)
C17 C18 1.380(5)
C17 H10 0.9500
C18 C19 1.390(5)
C18 C28 1.510(6)
C18 C35 1.72(4)
C19 C20 1.395(5)
C19 H11 0.9500
C20 C42 1.509(5)
C21 Si1 1.897(3)
C21 Si2 1.908(3)
C21 H12 1.0000
Si1 C24 1.849(4)
Si1 C22 1.860(4)
Si1 C23 1.872(4)
C22 H13 0.9800
C22 H14 0.9800
C22 H15 0.9800
C23 H16 0.9800
C23 H17 0.9800
C23 H18 0.9800
C24 H19 0.9800
C24 H20 0.9800
C24 H21 0.9800
Si2 C25 1.851(4)
Si2 C27 1.863(4)
Si2 C26 1.874(4)
C25 H22 0.9800
C25 H23 0.9800
C25 H24 0.9800
C26 H25 0.9800
C26 H26 0.9800
C26 H27 0.9800
C27 H28 0.9800
C27 H29 0.9800
C27 H30 0.9800
C28 Si4 1.885(5)
C28 Si3 1.899(5)
C28 H79 1.0000
Si3 C30 1.851(5)
Si3 C29 1.858(7)
Si3 C31 1.870(5)
C29 H80 0.9800
C29 H81 0.9800
C29 H82 0.9800
C30 H83 0.9800
C30 H84 0.9800
C30 H85 0.9800
C31 H86 0.9800
C31 H87 0.9800
C31 H88 0.9800
Si4 C33 1.843(5)
Si4 C34 1.863(8)
Si4 C32 1.872(6)
C32 H89 0.9800
C32 H90 0.9800
C32 H91 0.9800
C33 H92 0.9800
C33 H93 0.9800
C33 H94 0.9800
C34 H95 0.9800
C34 H96 0.9800
C34 H97 0.9800
C35 Si5 1.79(4)
C35 Si6 1.84(4)
C35 H98 1.0000
Si5 C37 1.76(5)
Si5 C36 1.76(6)
Si5 C38 1.98(5)
C36 H99 0.9800
C36 H100 0.9800
C36 H101 0.9800
C37 H102 0.9800
C37 H103 0.9800
C37 H104 0.9800
C38 H105 0.9800
C38 H106 0.9800
C38 H107 0.9800
Si6 C40 1.78(5)
Si6 C41 1.80(7)
Si6 C39 2.11(8)
C39 H108 0.9800
C39 H109 0.9800
C39 H110 0.9800
C40 H111 0.9800
C40 H112 0.9800
C40 H113 0.9800
C41 H114 0.9800
C41 H115 0.9800
C41 H116 0.9800
C42 Si7 1.891(4)
C42 Si8 1.900(3)
C42 H31 1.0000
Si7 C44 1.849(4)
Si7 C45 1.855(4)
Si7 C43 1.862(4)
C43 H32 0.9800
C43 H33 0.9800
C43 H34 0.9800
C44 H35 0.9800
C44 H36 0.9800
C44 H37 0.9800
C45 H38 0.9800
C45 H39 0.9800
C45 H40 0.9800
Si8 C48 1.845(5)
Si8 C46 1.848(5)
Si8 C47 1.857(5)
C46 H41 0.9800
C46 H42 0.9800
C46 H43 0.9800
C47 H44 0.9800
C47 H45 0.9800
C47 H46 0.9800
C48 H47 0.9800
C48 H48 0.9800
C48 H49 0.9800
C49 C50 1.415(5)
C49 C54 1.427(5)
C50 C51 1.387(5)
C50 C55 1.554(5)
C51 C52 1.397(5)
C51 H50 0.9500
C52 C53 1.376(5)
C52 C59 1.534(5)
C53 C54 1.392(5)
C53 H51 0.9500
C54 C63 1.553(5)
C55 C58 1.532(5)
C55 C57 1.534(5)
C55 C56 1.535(5)
C56 H52 0.9800
C56 H53 0.9800
C56 H54 0.9800
C57 H55 0.9800
C57 H56 0.9800
C57 H57 0.9800
C58 H58 0.9800
C58 H59 0.9800
C58 H60 0.9800
C59 C61 1.522(5)
C59 C60 1.532(5)
C59 C62 1.533(5)
C60 H61 0.9800
C60 H62 0.9800
C60 H63 0.9800
C61 H64 0.9800
C61 H65 0.9800
C61 H66 0.9800
C62 H67 0.9800
C62 H68 0.9800
C62 H69 0.9800
C63 C64 1.522(6)
C63 C66 1.529(6)
C63 C65 1.541(5)
C64 H70 0.9800
C64 H71 0.9800
C64 H72 0.9800
C65 H73 0.9800
C65 H74 0.9800
C65 H75 0.9800
C66 H76 0.9800
C66 H77 0.9800
C66 H78 0.9800