data_8000038
_publ_section_title
;
 Generation of 9-Stannaphenanthrene and Its Reactivities
;
_chemical_formula_sum 'C86 H142 Si12 Sn2'
loop_
_publ_author_name
 'Yoshiyuki Mizuhata'
 'Nobuhiro Takeda'
 'Takahiro Sasamori'
 'Norihiro Tokitoh'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1088
_cell_measurement_temperature  93(2)
_diffrn_ambient_temperature    93(2)
_cell_length_a       12.8898(2)
_cell_length_b       17.9414(3)
_cell_length_c       22.3902(5)
_cell_angle_alpha    81.1212(8)
_cell_angle_beta     82.9007(9)
_cell_angle_gamma    72.8807(16)
_cell_volume          4872.49
_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
Sn1 1 0.61852(2) 0.040660(17) 0.788687(13) 1 0.01656(9) Uani d .
C1 1 0.5760(3) 0.0855(2) 0.69606(18) 1 0.0186(10) Uani d .
H1 1 0.6302 0.0545 0.6667 1 0.022 Uiso calc R
Sn2 1 0.61338(2) 0.195995(17) 0.701473(13) 1 0.01748(9) Uani d .
C2 1 0.6848(3) 0.1416(2) 0.78618(18) 1 0.0156(10) Uani d .
H2 1 0.7660 0.1243 0.7792 1 0.019 Uiso calc R
C3 1 0.4581(3) 0.0862(2) 0.82897(19) 1 0.0184(10) Uani d .
C4 1 0.4435(4) 0.0968(3) 0.8903(2) 1 0.0227(11) Uani d .
H3 1 0.5038 0.0760 0.9144 1 0.027 Uiso calc R
C5 1 0.3448(4) 0.1364(3) 0.9171(2) 1 0.0264(11) Uani d .
H4 1 0.3365 0.1414 0.9592 1 0.032 Uiso calc R
C6 1 0.2584(4) 0.1687(3) 0.8821(2) 1 0.0290(12) Uani d .
H5 1 0.1902 0.1971 0.8998 1 0.035 Uiso calc R
C7 1 0.2705(3) 0.1599(3) 0.8209(2) 1 0.0252(11) Uani d .
H6 1 0.2102 0.1839 0.7973 1 0.030 Uiso calc R
C8 1 0.3684(3) 0.1171(2) 0.7927(2) 1 0.0211(11) Uani d .
C9 1 0.3703(3) 0.1034(2) 0.7278(2) 1 0.0211(11) Uani d .
C10 1 0.2694(4) 0.1030(3) 0.7087(2) 1 0.0263(11) Uani d .
H7 1 0.2075 0.1106 0.7373 1 0.032 Uiso calc R
C11 1 0.2568(4) 0.0924(3) 0.6510(2) 1 0.0295(12) Uani d .
H8 1 0.1868 0.0958 0.6396 1 0.035 Uiso calc R
C12 1 0.4472(4) 0.0738(3) 0.6271(2) 1 0.0247(11) Uani d .
H9 1 0.5089 0.0621 0.5986 1 0.030 Uiso calc R
C13 1 0.4626(3) 0.0874(2) 0.68502(19) 1 0.0185(10) Uani d .
C14 1 0.4700(3) 0.2711(2) 0.7426(2) 1 0.0213(11) Uani d .
C15 1 0.3784(3) 0.3039(3) 0.7092(2) 1 0.0238(11) Uani d .
H10 1 0.3846 0.2972 0.6675 1 0.029 Uiso calc R
C16 1 0.2797(4) 0.3454(3) 0.7351(2) 1 0.0342(13) Uani d .
H11 1 0.2194 0.3690 0.7113 1 0.041 Uiso calc R
C17 1 0.2706(4) 0.3519(3) 0.7962(2) 1 0.0337(13) Uani d .
H12 1 0.2026 0.3788 0.8151 1 0.040 Uiso calc R
C18 1 0.3589(3) 0.3197(3) 0.8304(2) 1 0.0267(11) Uani d .
H13 1 0.3504 0.3242 0.8726 1 0.032 Uiso calc R
C19 1 0.4611(3) 0.2804(2) 0.8040(2) 1 0.0209(11) Uani d .
C20 1 0.5557(3) 0.2532(2) 0.84478(19) 1 0.0205(10) Uani d .
C21 1 0.5440(4) 0.2953(3) 0.89405(19) 1 0.0227(11) Uani d .
H14 1 0.4827 0.3400 0.8972 1 0.027 Uiso calc R
C22 1 0.6170(4) 0.2756(3) 0.9386(2) 1 0.0268(11) Uani d .
H15 1 0.6048 0.3049 0.9719 1 0.032 Uiso calc R
C23 1 0.7085(4) 0.2117(3) 0.9329(2) 1 0.0277(12) Uani d .
H16 1 0.7590 0.1954 0.9631 1 0.033 Uiso calc R
C24 1 0.7250(3) 0.1722(3) 0.88306(19) 1 0.0220(11) Uani d .
H17 1 0.7898 0.1304 0.8788 1 0.026 Uiso calc R
C25 1 0.6514(3) 0.1903(2) 0.83787(18) 1 0.0176(10) Uani d .
C26 1 0.7000(3) -0.0815(2) 0.81970(18) 1 0.0162(10) Uani d .
C27 1 0.6404(3) -0.1374(2) 0.82406(17) 1 0.0154(10) Uani d .
C28 1 0.6906(3) -0.2160(2) 0.84436(18) 1 0.0182(10) Uani d .
H18 1 0.6500 -0.2531 0.8477 1 0.022 Uiso calc R
C29 1 0.7979(3) -0.2423(2) 0.85991(18) 1 0.0188(10) Uani d .
C30 1 0.8541(3) -0.1869(2) 0.85504(18) 1 0.0191(10) Uani d .
H19 1 0.9272 -0.2036 0.8657 1 0.023 Uiso calc R
C31 1 0.8090(3) -0.1078(2) 0.83534(18) 1 0.0165(10) Uani d .
C32 1 0.5238(3) -0.1176(2) 0.80703(18) 1 0.0165(10) Uani d .
H20 1 0.5028 -0.0593 0.7954 1 0.020 Uiso calc R
C33 1 0.8541(4) -0.3289(2) 0.8778(2) 1 0.0243(11) Uani d .
H21 1 0.9318 -0.3302 0.8792 1 0.029 Uiso calc R
C34 1 0.8839(3) -0.0544(2) 0.82793(19) 1 0.0176(10) Uani d .
H22 1 0.8354 -0.0007 0.8160 1 0.021 Uiso calc R
Si1 1 0.42689(10) -0.13282(7) 0.87614(6) 1 0.0223(3) Uani d .
Si2 1 0.51560(10) -0.15809(8) 0.73540(6) 1 0.0243(3) Uani d .
Si3 1 0.86074(13) -0.39190(9) 0.81776(7) 1 0.0428(4) Uani d .
Si4 1 0.81341(11) -0.36672(8) 0.95796(6) 1 0.0321(4) Uani d .
Si5 1 0.98218(10) -0.07717(8) 0.75825(6) 1 0.0266(3) Uani d .
Si6 1 0.93305(10) -0.04709(8) 0.90275(6) 1 0.0260(3) Uani d .
C35 1 0.2913(3) -0.0592(3) 0.8671(2) 1 0.0299(12) Uani d .
H23 1 0.2655 -0.0618 0.8283 1 0.045 Uiso calc R
H24 1 0.2981 -0.0064 0.8679 1 0.045 Uiso calc R
H25 1 0.2391 -0.0708 0.9003 1 0.045 Uiso calc R
C36 1 0.4018(4) -0.2317(3) 0.8862(2) 1 0.0289(12) Uani d .
H26 1 0.4704 -0.2726 0.8928 1 0.043 Uiso calc R
H27 1 0.3726 -0.2387 0.8497 1 0.043 Uiso calc R
H28 1 0.3493 -0.2356 0.9213 1 0.043 Uiso calc R
C37 1 0.4805(3) -0.1174(3) 0.94563(19) 1 0.0262(11) Uani d .
H29 1 0.4317 -0.1272 0.9812 1 0.039 Uiso calc R
H30 1 0.4846 -0.0632 0.9419 1 0.039 Uiso calc R
H31 1 0.5533 -0.1538 0.9502 1 0.039 Uiso calc R
C38 1 0.3749(4) -0.1167(3) 0.7114(2) 1 0.0321(12) Uani d .
H32 1 0.3715 -0.1328 0.6720 1 0.048 Uiso calc R
H33 1 0.3548 -0.0592 0.7081 1 0.048 Uiso calc R
H34 1 0.3241 -0.1364 0.7416 1 0.048 Uiso calc R
C39 1 0.5477(4) -0.2672(3) 0.7403(2) 1 0.0337(13) Uani d .
H35 1 0.5047 -0.2867 0.7751 1 0.051 Uiso calc R
H36 1 0.6254 -0.2910 0.7454 1 0.051 Uiso calc R
H37 1 0.5298 -0.2812 0.7030 1 0.051 Uiso calc R
C40 1 0.6164(3) -0.1278(3) 0.6770(2) 1 0.0279(12) Uani d .
H38 1 0.6899 -0.1509 0.6904 1 0.042 Uiso calc R
H39 1 0.6000 -0.0703 0.6713 1 0.042 Uiso calc R
H40 1 0.6122 -0.1460 0.6385 1 0.042 Uiso calc R
C41 1 0.7367(4) -0.4284(3) 0.8259(3) 1 0.0561(17) Uani d .
H41 1 0.6711 -0.3840 0.8292 1 0.084 Uiso calc R
H42 1 0.7385 -0.4664 0.8625 1 0.084 Uiso calc R
H43 1 0.7358 -0.4537 0.7903 1 0.084 Uiso calc R
C42 1 0.9845(4) -0.4788(3) 0.8212(3) 1 0.0575(17) Uani d .
H44 1 0.9911 -0.5068 0.7860 1 0.086 Uiso calc R
H45 1 0.9776 -0.5142 0.8585 1 0.086 Uiso calc R
H46 1 1.0494 -0.4609 0.8209 1 0.086 Uiso calc R
C43 1 0.8756(5) -0.3331(3) 0.7423(2) 1 0.0587(17) Uani d .
H47 1 0.8155 -0.2846 0.7394 1 0.088 Uiso calc R
H48 1 0.8742 -0.3639 0.7101 1 0.088 Uiso calc R
H49 1 0.9450 -0.3200 0.7380 1 0.088 Uiso calc R
C44 1 0.8704(4) -0.4756(3) 0.9723(2) 1 0.0473(15) Uani d .
H50 1 0.8578 -0.4933 1.0155 1 0.071 Uiso calc R
H51 1 0.9489 -0.4901 0.9605 1 0.071 Uiso calc R
H52 1 0.8346 -0.5008 0.9484 1 0.071 Uiso calc R
C45 1 0.6630(4) -0.3435(3) 0.9747(2) 1 0.0514(16) Uani d .
H53 1 0.6319 -0.2865 0.9740 1 0.077 Uiso calc R
H54 1 0.6462 -0.3698 1.0149 1 0.077 Uiso calc R
H55 1 0.6317 -0.3619 0.9441 1 0.077 Uiso calc R
C46 1 0.8693(5) -0.3201(3) 1.0107(2) 1 0.0540(17) Uani d .
H56 1 0.8404 -0.2628 1.0030 1 0.081 Uiso calc R
H57 1 0.9489 -0.3349 1.0041 1 0.081 Uiso calc R
H58 1 0.8478 -0.3382 1.0527 1 0.081 Uiso calc R
C47 1 1.0857(4) -0.1745(3) 0.7670(2) 1 0.0483(15) Uani d .
H59 1 1.1324 -0.1819 0.7291 1 0.072 Uiso calc R
H60 1 1.0490 -0.2161 0.7764 1 0.072 Uiso calc R
H61 1 1.1303 -0.1768 0.8000 1 0.072 Uiso calc R
C48 1 1.0560(4) -0.0012(3) 0.7362(2) 1 0.0396(14) Uani d .
H62 1 1.1017 -0.0117 0.6984 1 0.059 Uiso calc R
H63 1 1.1021 -0.0027 0.7684 1 0.059 Uiso calc R
H64 1 1.0034 0.0508 0.7303 1 0.059 Uiso calc R
C49 1 0.8990(4) -0.0761(3) 0.6955(2) 1 0.0483(15) Uani d .
H65 1 0.8458 -0.0245 0.6887 1 0.072 Uiso calc R
H66 1 0.8607 -0.1167 0.7065 1 0.072 Uiso calc R
H67 1 0.9468 -0.0867 0.6584 1 0.072 Uiso calc R
C50 1 0.8111(4) -0.0294(3) 0.9587(2) 1 0.0361(13) Uani d .
H68 1 0.8320 -0.0214 0.9974 1 0.054 Uiso calc R
H69 1 0.7820 -0.0749 0.9649 1 0.054 Uiso calc R
H70 1 0.7553 0.0176 0.9433 1 0.054 Uiso calc R
C51 1 1.0353(4) -0.1365(3) 0.9350(2) 1 0.0440(15) Uani d .
H71 1 1.0959 -0.1525 0.9044 1 0.066 Uiso calc R
H72 1 1.0010 -0.1792 0.9473 1 0.066 Uiso calc R
H73 1 1.0628 -0.1250 0.9704 1 0.066 Uiso calc R
C52 1 0.9975(4) 0.0353(3) 0.8931(2) 1 0.0341(13) Uani d .
H74 1 0.9599 0.0778 0.8636 1 0.051 Uiso calc R
H75 1 1.0744 0.0161 0.8786 1 0.051 Uiso calc R
H76 1 0.9921 0.0550 0.9322 1 0.051 Uiso calc R
C53 1 0.7024(3) 0.2532(2) 0.62850(19) 1 0.0191(10) Uani d .
C54 1 0.7181(3) 0.2359(2) 0.56782(19) 1 0.0200(10) Uani d .
C55 1 0.7816(3) 0.2733(3) 0.52508(19) 1 0.0242(11) Uani d .
H77 1 0.7922 0.2614 0.4845 1 0.029 Uiso calc R
C56 1 0.8297(4) 0.3275(3) 0.5402(2) 1 0.0253(11) Uani d .
C57 1 0.8097(3) 0.3455(3) 0.59940(19) 1 0.0224(11) Uani d .
H78 1 0.8396 0.3836 0.6102 1 0.027 Uiso calc R
C58 1 0.7472(3) 0.3098(2) 0.64367(19) 1 0.0192(10) Uani d .
C59 1 0.6728(3) 0.1761(3) 0.54574(18) 1 0.0209(10) Uani d .
H79 1 0.6386 0.1518 0.5833 1 0.025 Uiso calc R
C60 1 0.8993(4) 0.3693(3) 0.4949(2) 1 0.0313(12) Uani d .
H80 1 0.9194 0.4033 0.5203 1 0.038 Uiso calc R
C61 1 0.7286(3) 0.3393(2) 0.70515(19) 1 0.0209(11) Uani d .
H81 1 0.6864 0.3061 0.7314 1 0.025 Uiso calc R
Si7 1 0.55538(11) 0.22458(8) 0.49587(6) 1 0.0293(3) Uani d .
Si8 1 0.78397(11) 0.09154(8) 0.51679(6) 1 0.0271(3) Uani d .
Si9 1 1.03578(12) 0.30108(10) 0.47183(7) 1 0.0415(4) Uani d .
Si10 1 0.81762(13) 0.44373(9) 0.43676(7) 1 0.0418(4) Uani d .
Si11 1 0.63124(11) 0.44381(8) 0.69867(6) 1 0.0281(3) Uani d .
Si12 1 0.85872(10) 0.32016(8) 0.74331(6) 1 0.0246(3) Uani d .
C62 1 0.4389(4) 0.2833(3) 0.5426(2) 1 0.0424(14) Uani d .
H82 1 0.4640 0.3190 0.5626 1 0.064 Uiso calc R
H83 1 0.4099 0.2478 0.5734 1 0.064 Uiso calc R
H84 1 0.3816 0.3140 0.5164 1 0.064 Uiso calc R
C63 1 0.5897(4) 0.2916(3) 0.4283(2) 1 0.0451(15) Uani d .
H85 1 0.5276 0.3113 0.4034 1 0.068 Uiso calc R
H86 1 0.6533 0.2625 0.4043 1 0.068 Uiso calc R
H87 1 0.6060 0.3359 0.4420 1 0.068 Uiso calc R
C64 1 0.5078(4) 0.1486(3) 0.4668(2) 1 0.0373(13) Uani d .
H88 1 0.4883 0.1127 0.5011 1 0.056 Uiso calc R
H89 1 0.5663 0.1187 0.4402 1 0.056 Uiso calc R
H90 1 0.4440 0.1746 0.4440 1 0.056 Uiso calc R
C65 1 0.8156(4) 0.1058(3) 0.4325(2) 1 0.0368(13) Uani d .
H91 1 0.8338 0.1557 0.4206 1 0.055 Uiso calc R
H92 1 0.7520 0.1068 0.4122 1 0.055 Uiso calc R
H93 1 0.8776 0.0625 0.4206 1 0.055 Uiso calc R
C66 1 0.7424(4) -0.0012(3) 0.5358(2) 1 0.0356(13) Uani d .
H94 1 0.8011 -0.0449 0.5214 1 0.053 Uiso calc R
H95 1 0.6763 0.0043 0.5161 1 0.053 Uiso calc R
H96 1 0.7281 -0.0116 0.5798 1 0.053 Uiso calc R
C67 1 0.9096(4) 0.0780(3) 0.5559(2) 1 0.0327(13) Uani d .
H97 1 0.9627 0.0282 0.5477 1 0.049 Uiso calc R
H98 1 0.8908 0.0773 0.5997 1 0.049 Uiso calc R
H99 1 0.9412 0.1215 0.5409 1 0.049 Uiso calc R
C68 1 1.0987(4) 0.2469(4) 0.5419(2) 1 0.0575(18) Uani d .
H100 1 1.0561 0.2116 0.5622 1 0.086 Uiso calc R
H101 1 1.0996 0.2844 0.5692 1 0.086 Uiso calc R
H102 1 1.1734 0.2160 0.5314 1 0.086 Uiso calc R
C69 1 1.0294(4) 0.2279(3) 0.4223(2) 1 0.0480(15) Uani d .
H103 1 1.1034 0.1983 0.4091 1 0.072 Uiso calc R
H104 1 0.9907 0.2554 0.3867 1 0.072 Uiso calc R
H105 1 0.9906 0.1916 0.4451 1 0.072 Uiso calc R
C70 1 1.1266(5) 0.3614(4) 0.4311(3) 1 0.071(2) Uani d .
H106 1 1.1361 0.3965 0.4582 1 0.107 Uiso calc R
H107 1 1.0932 0.3927 0.3950 1 0.107 Uiso calc R
H108 1 1.1977 0.3263 0.4191 1 0.107 Uiso calc R
C71 1 0.8087(5) 0.4033(3) 0.3661(2) 1 0.0526(16) Uani d .
H109 1 0.7825 0.3565 0.3768 1 0.079 Uiso calc R
H110 1 0.8809 0.3891 0.3441 1 0.079 Uiso calc R
H111 1 0.7579 0.4431 0.3404 1 0.079 Uiso calc R
C72 1 0.6791(4) 0.4861(3) 0.4731(2) 1 0.0481(15) Uani d .
H112 1 0.6848 0.5120 0.5075 1 0.072 Uiso calc R
H113 1 0.6445 0.4439 0.4875 1 0.072 Uiso calc R
H114 1 0.6350 0.5245 0.4435 1 0.072 Uiso calc R
C73 1 0.8822(5) 0.5259(4) 0.4155(3) 1 0.076(2) Uani d .
H115 1 0.8318 0.5707 0.3935 1 0.114 Uiso calc R
H116 1 0.9495 0.5083 0.3896 1 0.114 Uiso calc R
H117 1 0.8991 0.5418 0.4523 1 0.114 Uiso calc R
C74 1 0.5269(4) 0.4521(3) 0.6457(2) 1 0.0407(14) Uani d .
H118 1 0.4848 0.4147 0.6614 1 0.061 Uiso calc R
H119 1 0.5630 0.4402 0.6057 1 0.061 Uiso calc R
H120 1 0.4779 0.5057 0.6421 1 0.061 Uiso calc R
C75 1 0.5597(4) 0.4650(3) 0.7741(2) 1 0.0410(14) Uani d .
H121 1 0.5195 0.5209 0.7720 1 0.062 Uiso calc R
H122 1 0.6132 0.4523 0.8043 1 0.062 Uiso calc R
H123 1 0.5088 0.4331 0.7857 1 0.062 Uiso calc R
C76 1 0.7020(4) 0.5206(3) 0.6675(2) 1 0.0378(13) Uani d .
H124 1 0.7333 0.5122 0.6261 1 0.057 Uiso calc R
H125 1 0.7601 0.5171 0.6930 1 0.057 Uiso calc R
H126 1 0.6495 0.5728 0.6670 1 0.057 Uiso calc R
C77 1 0.9569(4) 0.3747(3) 0.7057(2) 1 0.0386(14) Uani d .
H127 1 1.0177 0.3645 0.7310 1 0.058 Uiso calc R
H128 1 0.9199 0.4312 0.7004 1 0.058 Uiso calc R
H129 1 0.9847 0.3571 0.6660 1 0.058 Uiso calc R
C78 1 0.8263(4) 0.3444(3) 0.8226(2) 1 0.0343(13) Uani d .
H130 1 0.8909 0.3214 0.8453 1 0.051 Uiso calc R
H131 1 0.7669 0.3231 0.8420 1 0.051 Uiso calc R
H132 1 0.8039 0.4017 0.8222 1 0.051 Uiso calc R
C79 1 0.9342(4) 0.2142(3) 0.7433(2) 1 0.0349(13) Uani d .
H133 1 0.9389 0.1996 0.7025 1 0.052 Uiso calc R
H134 1 0.8957 0.1823 0.7719 1 0.052 Uiso calc R
H135 1 1.0078 0.2051 0.7555 1 0.052 Uiso calc R
C80 1 0.8150(7) 0.3513(5) 0.0809(6) 1 0.122(4) Uani d .
H136 1 0.8799 0.3091 0.0802 1 0.147 Uiso calc R
C81 1 0.7884(7) 0.3886(5) 0.1305(5) 1 0.105(3) Uani d .
H137 1 0.8353 0.3752 0.1624 1 0.125 Uiso calc R
C82 1 0.6926(8) 0.4461(6) 0.1337(5) 1 0.134(4) Uani d .
H138 1 0.6702 0.4728 0.1686 1 0.160 Uiso calc R
C83 1 0.6241(8) 0.4664(5) 0.0825(5) 1 0.112(3) Uani d .
H139 1 0.5576 0.5067 0.0869 1 0.135 Uiso calc R
C84 1 0.6448(9) 0.4341(5) 0.0287(5) 1 0.120(4) Uani d .
H140 1 0.5976 0.4500 -0.0031 1 0.144 Uiso calc R
C85 1 0.7501(10) 0.3711(6) 0.0266(5) 1 0.132(4) Uani d .
H141 1 0.7754 0.3442 -0.0082 1 0.158 Uiso calc R
C92 1 0.3472(4) 0.0767(3) 0.6096(2) 1 0.0284(12) Uani d .
H142 1 0.3404 0.0679 0.5697 1 0.034 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 0.01405(17) 0.01897(18) 0.01726(18) -0.00026(14) -0.00061(13) -0.00686(14)
C1 0.016(2) 0.025(3) 0.016(2) -0.003(2) -0.0001(19) -0.009(2)
Sn2 0.01577(17) 0.02054(18) 0.01617(17) 0.00058(14) -0.00011(13) -0.00710(14)
C2 0.009(2) 0.018(2) 0.018(2) 0.0034(19) -0.0004(19) -0.0039(19)
C3 0.015(2) 0.019(2) 0.021(3) 0.004(2) 0.003(2) -0.008(2)
C4 0.021(3) 0.025(3) 0.022(3) 0.000(2) -0.004(2) -0.007(2)
C5 0.026(3) 0.033(3) 0.021(3) -0.005(2) 0.005(2) -0.011(2)
C6 0.019(3) 0.029(3) 0.036(3) -0.005(2) 0.007(2) -0.007(2)
C7 0.015(3) 0.029(3) 0.031(3) -0.002(2) -0.004(2) -0.007(2)
C8 0.016(2) 0.018(2) 0.030(3) 0.003(2) 0.005(2) -0.010(2)
C9 0.021(3) 0.019(3) 0.022(3) 0.004(2) -0.007(2) -0.004(2)
C10 0.016(3) 0.029(3) 0.033(3) 0.000(2) -0.003(2) -0.007(2)
C11 0.024(3) 0.032(3) 0.037(3) 0.005(2) -0.009(2) -0.018(2)
C12 0.021(3) 0.032(3) 0.024(3) 0.000(2) -0.003(2) -0.013(2)
C13 0.020(3) 0.016(2) 0.018(2) 0.005(2) -0.006(2) -0.005(2)
C14 0.019(3) 0.021(3) 0.023(3) 0.002(2) 0.004(2) -0.009(2)
C15 0.020(3) 0.027(3) 0.023(3) 0.002(2) -0.003(2) -0.006(2)
C16 0.020(3) 0.039(3) 0.034(3) 0.004(3) -0.003(2) 0.003(2)
C17 0.019(3) 0.034(3) 0.042(3) -0.006(3) 0.003(2) -0.001(2)
C18 0.024(3) 0.031(3) 0.024(3) -0.005(2) 0.002(2) -0.007(2)
C19 0.019(3) 0.018(3) 0.023(3) 0.002(2) -0.002(2) -0.003(2)
C20 0.024(3) 0.020(3) 0.017(3) 0.001(2) 0.001(2) -0.009(2)
C21 0.021(3) 0.025(3) 0.022(3) -0.002(2) 0.001(2) -0.008(2)
C22 0.034(3) 0.032(3) 0.021(3) -0.004(2) -0.003(2) -0.018(2)
C23 0.030(3) 0.032(3) 0.025(3) 0.002(2) -0.006(2) -0.014(2)
C24 0.017(3) 0.029(3) 0.021(3) 0.001(2) -0.003(2) -0.009(2)
C25 0.018(2) 0.022(3) 0.016(2) 0.002(2) 0.000(2) -0.013(2)
C26 0.014(2) 0.015(2) 0.017(2) -0.0025(19) 0.0021(19) -0.0032(19)
C27 0.017(2) 0.025(3) 0.006(2) -0.0056(19) 0.0016(18) -0.009(2)
C28 0.020(3) 0.019(3) 0.016(2) -0.005(2) 0.003(2) -0.007(2)
C29 0.014(2) 0.024(3) 0.015(2) -0.002(2) 0.0009(19) -0.002(2)
C30 0.014(2) 0.028(3) 0.014(2) 0.001(2) -0.0012(19) -0.005(2)
C31 0.015(2) 0.023(3) 0.010(2) -0.001(2) 0.0019(19) -0.005(2)
C32 0.012(2) 0.017(2) 0.022(3) 0.000(2) -0.0024(19) -0.0075(19)
C33 0.020(3) 0.019(3) 0.033(3) -0.003(2) -0.002(2) -0.005(2)
C34 0.011(2) 0.017(2) 0.024(3) 0.003(2) -0.006(2) -0.0037(19)
Si1 0.0180(7) 0.0252(7) 0.0235(7) 0.0008(6) -0.0004(6) -0.0083(6)
Si2 0.0241(7) 0.0292(8) 0.0235(7) -0.0046(6) -0.0031(6) -0.0124(6)
Si3 0.0484(10) 0.0328(9) 0.0464(10) -0.0142(8) -0.0003(8) -0.0070(8)
Si4 0.0301(8) 0.0282(8) 0.0310(8) 0.0054(7) -0.0010(7) -0.0027(7)
Si5 0.0215(7) 0.0271(8) 0.0325(8) -0.0047(6) 0.0059(6) -0.0118(6)
Si6 0.0211(7) 0.0285(8) 0.0299(8) -0.0040(6) -0.0060(6) -0.0077(6)
C35 0.022(3) 0.036(3) 0.031(3) 0.001(2) 0.002(2) -0.011(2)
C36 0.022(3) 0.036(3) 0.032(3) -0.001(2) -0.002(2) -0.014(2)
C37 0.027(3) 0.025(3) 0.024(3) 0.002(2) 0.003(2) -0.008(2)
C38 0.033(3) 0.040(3) 0.031(3) -0.009(2) -0.005(2) -0.020(3)
C39 0.035(3) 0.036(3) 0.035(3) -0.010(2) -0.004(2) -0.013(3)
C40 0.027(3) 0.034(3) 0.023(3) -0.009(2) -0.006(2) -0.006(2)
C41 0.067(4) 0.034(3) 0.074(5) -0.005(3) -0.026(4) -0.018(3)
C42 0.052(4) 0.039(4) 0.074(5) -0.025(3) 0.003(3) 0.004(3)
C43 0.086(5) 0.056(4) 0.030(3) -0.020(3) 0.009(3) -0.012(4)
C44 0.040(3) 0.036(3) 0.056(4) 0.011(3) -0.007(3) -0.003(3)
C45 0.042(3) 0.049(4) 0.044(4) 0.015(3) 0.017(3) -0.002(3)
C46 0.077(4) 0.047(4) 0.034(3) -0.008(3) -0.014(3) -0.006(3)
C47 0.042(3) 0.036(3) 0.061(4) -0.008(3) 0.027(3) -0.013(3)
C48 0.030(3) 0.038(3) 0.051(4) -0.002(3) 0.009(3) -0.016(3)
C49 0.047(4) 0.080(4) 0.026(3) -0.012(3) 0.009(3) -0.032(3)
C50 0.041(3) 0.043(3) 0.026(3) 0.000(3) -0.007(3) -0.015(3)
C51 0.042(3) 0.036(3) 0.057(4) -0.003(3) -0.021(3) -0.010(3)
C52 0.021(3) 0.037(3) 0.050(3) -0.016(3) -0.007(2) -0.010(2)
C53 0.011(2) 0.023(3) 0.020(3) 0.005(2) 0.0025(19) -0.005(2)
C54 0.016(2) 0.022(3) 0.021(3) 0.000(2) -0.003(2) -0.005(2)
C55 0.027(3) 0.033(3) 0.011(2) 0.000(2) -0.003(2) -0.005(2)
C56 0.023(3) 0.030(3) 0.020(3) 0.007(2) 0.000(2) -0.010(2)
C57 0.020(3) 0.023(3) 0.023(3) 0.005(2) 0.000(2) -0.009(2)
C58 0.014(2) 0.024(3) 0.018(2) 0.002(2) -0.002(2) -0.005(2)
C59 0.024(3) 0.029(3) 0.010(2) 0.001(2) -0.003(2) -0.008(2)
C60 0.043(3) 0.038(3) 0.018(3) 0.007(2) 0.002(2) -0.025(3)
C61 0.021(2) 0.020(3) 0.022(3) 0.003(2) 0.004(2) -0.012(2)
Si7 0.0282(8) 0.0384(9) 0.0211(8) -0.0014(6) -0.0055(6) -0.0087(7)
Si8 0.0285(8) 0.0327(8) 0.0192(7) -0.0038(6) -0.0010(6) -0.0073(6)
Si9 0.0351(9) 0.0647(11) 0.0281(8) -0.0010(8) 0.0083(7) -0.0259(8)
Si10 0.0623(11) 0.0416(9) 0.0248(8) 0.0129(7) -0.0061(8) -0.0274(8)
Si11 0.0292(8) 0.0219(7) 0.0318(8) -0.0013(6) 0.0058(6) -0.0097(6)
Si12 0.0246(7) 0.0279(8) 0.0246(8) -0.0018(6) 0.0012(6) -0.0143(6)
C62 0.032(3) 0.044(4) 0.047(4) -0.007(3) -0.013(3) -0.001(3)
C63 0.050(4) 0.054(4) 0.035(3) 0.008(3) -0.020(3) -0.021(3)
C64 0.040(3) 0.054(4) 0.023(3) -0.004(3) -0.009(2) -0.019(3)
C65 0.031(3) 0.051(4) 0.027(3) -0.006(3) -0.001(2) -0.008(3)
C66 0.044(3) 0.033(3) 0.030(3) -0.006(2) -0.001(3) -0.010(3)
C67 0.032(3) 0.032(3) 0.030(3) 0.002(2) -0.005(2) -0.004(2)
C68 0.030(3) 0.086(5) 0.046(4) -0.003(3) 0.001(3) -0.006(3)
C69 0.039(3) 0.057(4) 0.041(4) -0.001(3) 0.009(3) -0.011(3)
C70 0.074(5) 0.125(6) 0.042(4) -0.011(4) 0.018(3) -0.078(5)
C71 0.066(4) 0.067(4) 0.026(3) 0.004(3) -0.008(3) -0.024(3)
C72 0.068(4) 0.029(3) 0.040(3) 0.006(3) -0.015(3) -0.004(3)
C73 0.114(6) 0.074(5) 0.051(4) 0.037(4) -0.014(4) -0.062(4)
C74 0.041(3) 0.028(3) 0.048(4) 0.007(3) -0.005(3) -0.006(3)
C75 0.042(3) 0.023(3) 0.055(4) -0.006(3) 0.013(3) -0.011(3)
C76 0.043(3) 0.026(3) 0.043(3) -0.002(3) 0.008(3) -0.015(3)
C77 0.030(3) 0.046(3) 0.044(3) -0.001(3) -0.001(3) -0.022(3)
C78 0.039(3) 0.044(3) 0.025(3) -0.009(2) -0.001(2) -0.016(3)
C79 0.025(3) 0.033(3) 0.046(3) -0.006(3) -0.004(2) -0.006(2)
C80 0.075(6) 0.044(5) 0.247(14) -0.041(7) 0.051(8) -0.028(5)
C81 0.069(6) 0.090(7) 0.142(9) -0.029(6) 0.017(6) -0.007(5)
C82 0.111(8) 0.108(9) 0.157(11) -0.023(7) 0.071(7) -0.023(7)
C83 0.101(7) 0.055(6) 0.169(11) -0.007(7) 0.000(7) -0.012(5)
C84 0.150(9) 0.077(6) 0.153(9) -0.066(6) 0.076(7) -0.072(7)
C85 0.147(10) 0.124(9) 0.174(11) -0.087(8) 0.057(8) -0.108(8)
C92 0.034(3) 0.036(3) 0.022(3) 0.004(2) -0.014(2) -0.021(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn1 C3 2.128(4)
Sn1 C26 2.178(4)
Sn1 C1 2.180(4)
Sn1 C2 2.210(4)
Sn1 Sn2 3.1350(4)
C1 C13 1.502(5)
C1 Sn2 2.198(4)
C1 H1 1.0000
Sn2 C14 2.139(4)
Sn2 C2 2.175(4)
Sn2 C53 2.180(4)
C2 C25 1.502(6)
C2 H2 1.0000
C3 C4 1.399(6)
C3 C8 1.421(6)
C4 C5 1.376(6)
C4 H3 0.9500
C5 C6 1.374(6)
C5 H4 0.9500
C6 C7 1.387(6)
C6 H5 0.9500
C7 C8 1.401(6)
C7 H6 0.9500
C8 C9 1.506(6)
C9 C13 1.420(6)
C9 C10 1.421(6)
C10 C11 1.369(6)
C10 H7 0.9500
C11 C92 1.385(6)
C11 H8 0.9500
C12 C92 1.378(6)
C12 C13 1.402(6)
C12 H9 0.9500
C14 C19 1.397(6)
C14 C15 1.405(6)
C15 C16 1.379(6)
C15 H10 0.9500
C16 C17 1.380(6)
C16 H11 0.9500
C17 C18 1.380(6)
C17 H12 0.9500
C18 C19 1.404(6)
C18 H13 0.9500
C19 C20 1.532(6)
C20 C21 1.401(6)
C20 C25 1.416(6)
C21 C22 1.390(5)
C21 H14 0.9500
C22 C23 1.391(6)
C22 H15 0.9500
C23 C24 1.373(6)
C23 H16 0.9500
C24 C25 1.409(5)
C24 H17 0.9500
C26 C31 1.414(5)
C26 C27 1.418(5)
C27 C28 1.397(5)
C27 C32 1.523(5)
C28 C29 1.393(5)
C28 H18 0.9500
C29 C30 1.376(6)
C29 C33 1.521(6)
C30 C31 1.391(6)
C30 H19 0.9500
C31 C34 1.528(5)
C32 Si2 1.887(4)
C32 Si1 1.903(4)
C32 H20 1.0000
C33 Si3 1.863(5)
C33 Si4 1.887(5)
C33 H21 1.0000
C34 Si6 1.898(4)
C34 Si5 1.899(4)
C34 H22 1.0000
Si1 C37 1.867(4)
Si1 C35 1.867(4)
Si1 C36 1.870(4)
Si2 C38 1.859(4)
Si2 C40 1.863(4)
Si2 C39 1.866(5)
Si3 C43 1.868(5)
Si3 C42 1.874(5)
Si3 C41 1.877(5)
Si4 C45 1.862(5)
Si4 C44 1.866(5)
Si4 C46 1.866(5)
Si5 C48 1.856(5)
Si5 C47 1.859(5)
Si5 C49 1.864(5)
Si6 C51 1.862(5)
Si6 C50 1.867(5)
Si6 C52 1.871(5)
C35 H23 0.9800
C35 H24 0.9800
C35 H25 0.9800
C36 H26 0.9800
C36 H27 0.9800
C36 H28 0.9800
C37 H29 0.9800
C37 H30 0.9800
C37 H31 0.9800
C38 H32 0.9800
C38 H33 0.9800
C38 H34 0.9800
C39 H35 0.9800
C39 H36 0.9800
C39 H37 0.9800
C40 H38 0.9800
C40 H39 0.9800
C40 H40 0.9800
C41 H41 0.9800
C41 H42 0.9800
C41 H43 0.9800
C42 H44 0.9800
C42 H45 0.9800
C42 H46 0.9800
C43 H47 0.9800
C43 H48 0.9800
C43 H49 0.9800
C44 H50 0.9800
C44 H51 0.9800
C44 H52 0.9800
C45 H53 0.9800
C45 H54 0.9800
C45 H55 0.9800
C46 H56 0.9800
C46 H57 0.9800
C46 H58 0.9800
C47 H59 0.9800
C47 H60 0.9800
C47 H61 0.9800
C48 H62 0.9800
C48 H63 0.9800
C48 H64 0.9800
C49 H65 0.9800
C49 H66 0.9800
C49 H67 0.9800
C50 H68 0.9800
C50 H69 0.9800
C50 H70 0.9800
C51 H71 0.9800
C51 H72 0.9800
C51 H73 0.9800
C52 H74 0.9800
C52 H75 0.9800
C52 H76 0.9800
C53 C58 1.407(6)
C53 C54 1.417(6)
C54 C55 1.402(6)
C54 C59 1.529(6)
C55 C56 1.398(6)
C55 H77 0.9500
C56 C57 1.389(6)
C56 C60 1.527(6)
C57 C58 1.398(5)
C57 H78 0.9500
C58 C61 1.517(6)
C59 Si8 1.889(4)
C59 Si7 1.908(4)
C59 H79 1.0000
C60 Si10 1.886(5)
C60 Si9 1.888(5)
C60 H80 1.0000
C61 Si12 1.893(4)
C61 Si11 1.920(4)
C61 H81 1.0000
Si7 C62 1.865(5)
Si7 C63 1.875(5)
Si7 C64 1.877(5)
Si8 C66 1.867(5)
Si8 C67 1.872(4)
Si8 C65 1.875(5)
Si9 C68 1.857(5)
Si9 C69 1.870(5)
Si9 C70 1.884(5)
Si10 C72 1.861(5)
Si10 C71 1.868(5)
Si10 C73 1.871(5)
Si11 C75 1.858(5)
Si11 C74 1.860(5)
Si11 C76 1.872(4)
Si12 C78 1.861(5)
Si12 C79 1.863(5)
Si12 C77 1.865(5)
C62 H82 0.9800
C62 H83 0.9800
C62 H84 0.9800
C63 H85 0.9800
C63 H86 0.9800
C63 H87 0.9800
C64 H88 0.9800
C64 H89 0.9800
C64 H90 0.9800
C65 H91 0.9800
C65 H92 0.9800
C65 H93 0.9800
C66 H94 0.9800
C66 H95 0.9800
C66 H96 0.9800
C67 H97 0.9800
C67 H98 0.9800
C67 H99 0.9800
C68 H100 0.9800
C68 H101 0.9800
C68 H102 0.9800
C69 H103 0.9800
C69 H104 0.9800
C69 H105 0.9800
C70 H106 0.9800
C70 H107 0.9800
C70 H108 0.9800
C71 H109 0.9800
C71 H110 0.9800
C71 H111 0.9800
C72 H112 0.9800
C72 H113 0.9800
C72 H114 0.9800
C73 H115 0.9800
C73 H116 0.9800
C73 H117 0.9800
C74 H118 0.9800
C74 H119 0.9800
C74 H120 0.9800
C75 H121 0.9800
C75 H122 0.9800
C75 H123 0.9800
C76 H124 0.9800
C76 H125 0.9800
C76 H126 0.9800
C77 H127 0.9800
C77 H128 0.9800
C77 H129 0.9800
C78 H130 0.9800
C78 H131 0.9800
C78 H132 0.9800
C79 H133 0.9800
C79 H134 0.9800
C79 H135 0.9800
C80 C81 1.339(12)
C80 C85 1.501(12)
C80 H136 0.9500
C81 C82 1.359(10)
C81 H137 0.9500
C82 C83 1.470(11)
C82 H138 0.9500
C83 C84 1.379(11)
C83 H139 0.9500
C84 C85 1.490(12)
C84 H140 0.9500
C85 H141 0.9500
C92 H142 0.9500