
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BAXSUO
_audit_creation_date 1999-11-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BAXSUO
_chemical_formula_sum 'C90 H116 K2 Sn2'
_chemical_formula_moiety
;
C72 H98 Sn2 2-,2(K1 1+),3(C6 H6)
;
_journal_coden_Cambridge 4
_journal_volume 120
_journal_year 1998
_journal_page_first 12682
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Lihung Pu"
"M.O.Senge"
"M.M.Olmstead"
"P.P.Power"
_chemical_name_systematic
;
Di-potassium 1,2-bis(2,6-bis(2,4,6-tri-isopropylphenyl)benzene)-distannate 
benzene solvate
;
_chemical_melting_point 501.15
_cell_volume   8451.839
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.189
_exptl_special_details
;
Melting point range 501.15-503.15K
air-sensitive

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 140
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0479
_refine_ls_wR_factor_gt 0.0479
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 41 21 2'
_symmetry_Int_Tables_number 92
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,1/2+x,1/4+z
3 1/2+x,1/2-y,3/4-z
4 -x,-y,1/2+z
5 y,x,-z
6 1/2+y,1/2-x,3/4+z
7 1/2-x,1/2+y,1/4-z
8 -y,-x,1/2-z
_cell_length_a 17.021(3)
_cell_length_b 17.021(3)
_cell_length_c 29.173(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.33
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.4614(1) 0.5340(1) 0.2975(1)
K1 K 0.6008(1) 0.3992(1) 0.25000
K2 K 0.3261(1) 0.6739(1) 0.25000
C1 C 0.3693(4) 0.4438(4) 0.3180(2)
C2 C 0.2942(4) 0.4676(4) 0.3341(2)
C3 C 0.2491(4) 0.4192(4) 0.3619(2)
C4 C 0.2748(4) 0.3449(5) 0.3746(2)
C5 C 0.3441(4) 0.3176(4) 0.3570(2)
C6 C 0.3908(4) 0.3652(4) 0.3282(2)
C7 C 0.4597(4) 0.3230(3) 0.3070(2)
C8 C 0.4494(4) 0.2906(4) 0.2628(2)
C9 C 0.5080(4) 0.2410(4) 0.2450(3)
C10 C 0.5755(4) 0.2221(4) 0.2700(2)
C11 C 0.5835(4) 0.2554(4) 0.3130(2)
C12 C 0.5271(4) 0.3057(4) 0.3322(2)
C13 C 0.2557(4) 0.5425(4) 0.3195(2)
C14 C 0.2065(4) 0.5407(5) 0.2805(2)
C15 C 0.1615(4) 0.6080(5) 0.2707(3)
C16 C 0.1619(5) 0.6744(6) 0.2984(3)
C17 C 0.2110(5) 0.6747(5) 0.3362(3)
C18 C 0.2583(4) 0.6100(4) 0.3470(2)
C19 C 0.3739(4) 0.3054(5) 0.2355(2)
C20 C 0.3130(5) 0.2419(6) 0.2479(3)
C21 C 0.3862(5) 0.3105(5) 0.1837(2)
C22 C 0.6374(4) 0.1667(4) 0.2504(3)
C23 C 0.6073(6) 0.0843(4) 0.2488(4)
C24 C 0.6682(5) 0.1938(4) 0.2046(3)
C25 C 0.5404(4) 0.3386(4) 0.3803(2)
C26 C 0.6183(5) 0.3845(5) 0.3839(2)
C27 C 0.5382(5) 0.2740(5) 0.4169(2)
C28 C 0.1982(4) 0.4703(4) 0.2507(3)
C29 C 0.2170(5) 0.4857(5) 0.2002(3)
C30 C 0.1160(5) 0.4340(6) 0.2548(4)
C31 C 0.1073(7) 0.7435(7) 0.2867(3)
C32 C 0.119(1) 0.8154(8) 0.3162(4)
C33 C 0.0219(7) 0.7146(10) 0.2916(5)
C34 C 0.3087(4) 0.6123(5) 0.3899(2)
C35 C 0.3548(5) 0.6876(5) 0.3952(3)
C36 C 0.2572(5) 0.5988(5) 0.4323(2)
C37 C 0.4701(6) -0.0166(6) 0.3771(3)
C38 C 0.3971(7) -0.0519(4) 0.3717(3)
C39 C 0.3374(5) -0.0127(6) 0.3486(3)
C40 C 0.3508(6) 0.0618(5) 0.3307(2)
C41 C 0.4239(7) 0.0971(4) 0.3361(3)
C42 C 0.4835(5) 0.0580(6) 0.3592(3)
C43 C 0.5134(9) 0.5134(9) 0.50000
C44 C 0.4667(8) 0.5000(9) 0.4614(4)
C45 C 0.4110(8) 0.4449(8) 0.4617(4)
C46 C 0.3959(10) 0.3959(10) 0.50000
H1 H 0.19950 0.43730 0.37250
H2 H 0.24480 0.31360 0.39500
H3 H 0.36110 0.26600 0.36440
H4 H 0.50150 0.21970 0.21510
H5 H 0.62930 0.24360 0.33040
H6 H 0.12950 0.60810 0.24400
H7 H 0.21270 0.71990 0.35530
H8 H 0.35220 0.35710 0.24580
H9 H 0.30410 0.24220 0.28110
H10 H 0.33280 0.19020 0.23860
H11 H 0.26350 0.25280 0.23200
H12 H 0.42590 0.35060 0.17700
H13 H 0.33660 0.32470 0.16890
H14 H 0.40410 0.25950 0.17220
H15 H 0.68280 0.16710 0.27220
H16 H 0.59260 0.06740 0.27970
H17 H 0.64840 0.04960 0.23680
H18 H 0.56120 0.08190 0.22870
H19 H 0.68910 0.24720 0.20760
H20 H 0.62540 0.19350 0.18220
H21 H 0.71000 0.15840 0.19440
H22 H 0.49660 0.37600 0.38700
H23 H 0.61650 0.43010 0.36340
H24 H 0.66200 0.35030 0.37500
H25 H 0.62580 0.40230 0.41550
H26 H 0.54240 0.29780 0.44730
H27 H 0.58220 0.23780 0.41210
H28 H 0.48860 0.24510 0.41450
H29 H 0.23660 0.43020 0.26190
H30 H 0.18080 0.52540 0.18810
H31 H 0.21110 0.43680 0.18280
H32 H 0.27110 0.50470 0.19750
H33 H 0.11380 0.38530 0.23690
H34 H 0.07680 0.47110 0.24310
H35 H 0.10480 0.42240 0.28700
H36 H 0.11640 0.75860 0.25400
H37 H 0.17520 0.82750 0.31830
H38 H 0.09820 0.80540 0.34700
H39 H 0.09120 0.86000 0.30260
H40 H 0.00960 0.67850 0.26640
H41 H -0.01390 0.75960 0.29050
H42 H 0.01570 0.68720 0.32090
H43 H 0.34710 0.56800 0.38810
H44 H 0.38940 0.68350 0.42200
H45 H 0.31840 0.73160 0.39950
H46 H 0.38650 0.69650 0.36770
H47 H 0.21950 0.64200 0.43530
H48 H 0.29050 0.59660 0.45970
H49 H 0.22870 0.54900 0.42910
H50 H 0.51090 -0.04330 0.39290
H51 H 0.38790 -0.10280 0.38390
H52 H 0.28750 -0.03690 0.34490
H53 H 0.31010 0.08860 0.31490
H54 H 0.43310 0.14810 0.32390
H55 H 0.53340 0.08210 0.36290
H56 H 0.55290 0.55290 0.50000
H57 H 0.47470 0.53050 0.43460
H58 H 0.38000 0.43810 0.43490
H59 H 0.35640 0.35640 0.50000
Sn1G Sn 0.4660(1) 0.5386(1) 0.2025(1)
C1G C 1.5562(4) 1.6307(4) 0.1820(2)
C2G C 2.5324(4) 2.7058(4) 0.1659(2)
C3G C 3.5808(4) 3.7509(4) 0.1381(2)
C4G C 4.6551(4) 4.7252(5) 0.1254(2)
C5G C 5.6824(4) 5.6559(4) 0.1430(2)
C6G C 6.6348(4) 6.6092(4) 0.1718(2)
C7G C 7.6770(4) 7.5403(3) 0.1930(2)
C8G C 8.7094(4) 8.5506(4) 0.2372(2)
C9G C 9.7590(4) 9.4920(4) 0.2550(3)
C10G C 10.7779(4) 10.4245(4) 0.2300(2)
C11G C 11.7446(4) 11.4165(4) 0.1870(2)
C12G C 12.6943(4) 12.4729(4) 0.1678(2)
C25G C 13.6614(4) 13.4596(4) 0.1197(2)
C26G C 14.6155(5) 14.3817(5) 0.1161(2)
H23G H 15.56990 15.38350 0.13660
H24G H 16.64970 16.33800 0.12500
H25G H 17.59770 17.37420 0.08450
C27G C 18.7260(5) 18.4618(5) 0.0831(2)
H26G H 19.70220 19.45760 0.05270
H27G H 20.76220 20.41780 0.08790
H28G H 21.75490 21.51140 0.08550
H22G H 22.62400 22.50340 0.11300
H5G H 23.75640 23.37070 0.16960
C22G C 24.8333(4) 24.3626(4) 0.2496(3)
C23G C 25.9157(6) 25.3927(4) 0.2512(4)
H16G H 26.93260 26.40740 0.22030
H17G H 27.95040 27.35160 0.26320
H18G H 28.91810 28.43880 0.27130
C24G C 29.8062(5) 29.3318(4) 0.2954(3)
H19G H 30.75280 30.31090 0.29240
H20G H 31.80650 31.37460 0.31780
H21G H 32.84160 32.29000 0.30560
H15G H 33.83290 33.31720 0.22780
H4G H 34.78030 34.49850 0.28490
C19G C 35.6946(4) 35.6261(5) 0.2645(2)
C20G C 36.7581(5) 36.6870(6) 0.2521(3)
H9G H 37.75780 37.69590 0.21890
H10G H 38.80980 38.66720 0.26140
H11G H 39.74720 39.73650 0.26800
C21G C 40.6895(5) 40.6138(5) 0.3163(2)
H12G H 41.64940 41.57410 0.32300
H13G H 42.67530 42.66340 0.33110
H14G H 43.74050 43.59590 0.32780
H8G H 44.64290 44.64780 0.25420
H3G H 45.73400 45.63890 0.13560
H2G H 46.68640 46.75520 0.10500
H1G H 47.56270 47.80050 0.12750
C13G C 48.4575(4) 48.7443(4) 0.1805(2)
C14G C 49.4593(4) 49.7935(5) 0.2195(2)
C15G C 50.3920(4) 50.8385(5) 0.2293(3)
C16G C 51.3256(5) 51.8381(6) 0.2016(3)
C17G C 52.3253(5) 52.7890(5) 0.1638(3)
C18G C 53.3900(4) 53.7417(4) 0.1530(2)
C34G C 54.3877(4) 54.6913(5) 0.1101(2)
C35G C 55.3124(5) 55.6452(5) 0.1048(3)
H44G H 56.31650 56.61060 0.07800
H45G H 57.26840 57.68160 0.10050
H46G H 58.30350 58.61350 0.13230
C36G C 59.4012(5) 59.7428(5) 0.0677(2)
H47G H 60.35800 60.78050 0.06470
H48G H 61.40340 61.70950 0.04030
H49G H 62.45100 62.77130 0.07090
H43G H 63.43200 63.65290 0.11190
H7G H 64.28010 64.78730 0.14470
C31G C 65.2565(7) 65.8927(7) 0.2133(3)
C32G C 66.1846(10) 66.8810(8) 0.1838(4)
H37G H 67.17250 67.82480 0.18170
H38G H 68.19460 68.90180 0.15300
H39G H 69.14000 69.90880 0.19740
C33G C 70.2854(7) 70.9781(10) 0.2084(5)
H40G H 71.32150 71.99040 0.23360
H41G H 72.24040 73.01390 0.20950
H42G H 73.31280 73.98430 0.17910
H36G H 74.24140 74.88360 0.24600
H6G H 75.39190 75.87050 0.25600
C28G C 76.5297(4) 76.8018(4) 0.2493(3)
C29G C 77.5143(5) 77.7830(5) 0.2998(3)
H30G H 78.47460 78.81920 0.31190
H31G H 79.56320 79.78890 0.31720
H32G H 80.49530 80.72890 0.30250
C30G C 81.5660(5) 81.8840(6) 0.2452(4)
H33G H 82.61470 82.88620 0.26310
H34G H 83.52890 83.92320 0.25690
H35G H 84.57760 84.89520 0.21300
H29G H 85.56980 85.76340 0.23810
C45D C 0.4449(8) 0.4110(8) 0.5383(4)
C44D C 0.5000(8) 0.4667(9) 1.5386(4)
H57D H 0.53050 0.47470 2.56540
H58D H 0.43810 0.38000 3.56510
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.274 1_555 1_555
C1 C2 1.421 1_555 1_555
C2 C3 1.388 1_555 1_555
C3 C4 1.389 1_555 1_555
C4 C5 1.368 1_555 1_555
C5 C6 1.412 1_555 1_555
C6 C1 1.419 1_555 1_555
C7 C6 1.508 1_555 1_555
C8 C7 1.413 1_555 1_555
C9 C8 1.406 1_555 1_555
C10 C9 1.398 1_555 1_555
C11 C10 1.383 1_555 1_555
C12 C7 1.394 1_555 1_555
C13 C2 1.495 1_555 1_555
C14 C13 1.413 1_555 1_555
C15 C14 1.407 1_555 1_555
C16 C15 1.389 1_555 1_555
C17 C16 1.384 1_555 1_555
C18 C13 1.402 1_555 1_555
C19 C8 1.533 1_555 1_555
C20 C19 1.541 1_555 1_555
C21 C19 1.528 1_555 1_555
C22 C10 1.525 1_555 1_555
C23 C22 1.494 1_555 1_555
C24 C22 1.508 1_555 1_555
C25 C12 1.528 1_555 1_555
C26 C25 1.543 1_555 1_555
C27 C25 1.533 1_555 1_555
C28 C14 1.487 1_555 1_555
C29 C28 1.530 1_555 1_555
C30 C28 1.534 1_555 1_555
C31 C16 1.537 1_555 1_555
C32 C31 1.509 1_555 1_555
C33 C31 1.541 1_555 1_555
C34 C18 1.518 1_555 1_555
C35 C34 1.511 1_555 1_555
C36 C34 1.533 1_555 1_555
C37 C38 1.389 1_555 1_555
C38 C39 1.390 1_555 1_555
C39 C40 1.390 1_555 1_555
C40 C41 1.391 1_555 1_555
C41 C42 1.388 1_555 1_555
C42 C37 1.392 1_555 1_555
C43 C44 1.397 1_555 1_555
C44 C45 1.334 1_555 1_555
C45 C46 1.418 1_555 1_555
C46 H59 0.951 1_555 1_555
H1 C3 0.950 1_555 1_555
H2 C4 0.948 1_555 1_555
H3 C5 0.950 1_555 1_555
H4 C9 0.951 1_555 1_555
H5 C11 0.952 1_555 1_555
H6 C15 0.950 1_555 1_555
H7 C17 0.950 1_555 1_555
H8 C19 1.001 1_555 1_555
H9 C20 0.980 1_555 1_555
H10 C20 0.981 1_555 1_555
H11 C20 0.980 1_555 1_555
H12 C21 0.980 1_555 1_555
H13 C21 0.979 1_555 1_555
H14 C21 0.979 1_555 1_555
H15 C22 1.001 1_555 1_555
H16 C23 0.979 1_555 1_555
H17 C23 0.980 1_555 1_555
H18 C23 0.980 1_555 1_555
H19 C24 0.980 1_555 1_555
H20 C24 0.979 1_555 1_555
H21 C24 0.979 1_555 1_555
H22 C25 1.000 1_555 1_555
H23 C26 0.980 1_555 1_555
H24 C26 0.980 1_555 1_555
H25 C26 0.979 1_555 1_555
H26 C27 0.978 1_555 1_555
H27 C27 0.980 1_555 1_555
H28 C27 0.980 1_555 1_555
H29 C28 1.000 1_555 1_555
H30 C29 0.980 1_555 1_555
H31 C29 0.980 1_555 1_555
H32 C29 0.979 1_555 1_555
H33 C30 0.980 1_555 1_555
H34 C30 0.980 1_555 1_555
H35 C30 0.979 1_555 1_555
H36 C31 1.000 1_555 1_555
H37 C32 0.980 1_555 1_555
H38 C32 0.981 1_555 1_555
H39 C32 0.979 1_555 1_555
H40 C33 0.981 1_555 1_555
H41 C33 0.979 1_555 1_555
H42 C33 0.979 1_555 1_555
H43 C34 0.999 1_555 1_555
H44 C35 0.981 1_555 1_555
H45 C35 0.980 1_555 1_555
H46 C35 0.979 1_555 1_555
H47 C36 0.980 1_555 1_555
H48 C36 0.981 1_555 1_555
H49 C36 0.981 1_555 1_555
H50 C37 0.949 1_555 1_555
H51 C38 0.950 1_555 1_555
H52 C39 0.950 1_555 1_555
H53 C40 0.949 1_555 1_555
H54 C41 0.951 1_555 1_555
H55 C42 0.949 1_555 1_555
H56 C43 0.951 1_555 1_555
H57 C44 0.948 1_555 1_555
H58 C45 0.950 1_555 1_555
Sn1G Sn1 2.774 1_555 1_555
C1G Sn1G 26.272 1_555 1_555
C2G C1G 24.722 1_555 1_555
C3G C2G 25.210 1_555 1_555
C4G C3G 24.688 1_555 1_555
C5G C4G 23.600 1_555 1_555
C6G C1G 121.050 1_555 1_555
C7G C6G 23.796 1_555 1_555
C8G C7G 24.620 1_555 1_555
C9G C8G 24.004 1_555 1_555
C10G C9G 23.521 1_555 1_555
C11G C10G 23.610 1_555 1_555
C12G C7G 119.760 1_555 1_555
C25G C12G 23.558 1_555 1_555
C26G C25G 22.585 1_555 1_555
H23G C26G 23.559 1_555 1_555
H24G C26G 48.038 1_555 1_555
H25G C26G 71.916 1_555 1_555
C27G C25G 121.168 1_555 1_555
H26G C27G 23.752 1_555 1_555
H27G C27G 48.059 1_555 1_555
H28G C27G 73.159 1_555 1_555
H22G C25G 216.721 1_555 1_555
H5G C11G 288.448 1_555 1_555
C22G C10G 336.924 1_555 1_555
C23G C22G 25.433 1_555 1_555
H16G C23G 24.468 1_555 1_555
H17G C23G 48.076 1_555 1_555
H18G C23G 72.802 1_555 1_555
C24G C22G 119.667 1_555 1_555
H19G C24G 23.181 1_555 1_555
H20G C24G 48.668 1_555 1_555
H21G C24G 72.144 1_555 1_555
H15G C22G 216.092 1_555 1_555
H4G C9G 602.118 1_555 1_555
C19G C8G 650.658 1_555 1_555
C20G C19G 25.571 1_555 1_555
H9G C20G 24.194 1_555 1_555
H10G C20G 48.535 1_555 1_555
H11G C20G 72.684 1_555 1_555
C21G C19G 120.157 1_555 1_555
H12G C21G 23.112 1_555 1_555
H13G C21G 48.577 1_555 1_555
H14G C21G 72.618 1_555 1_555
H8G C19G 216.283 1_555 1_555
H3G C5G 963.270 1_555 1_555
H2G C4G 1011.734 1_555 1_555
H1G C3G 1059.518 1_555 1_555
C13G C2G 1106.844 1_555 1_555
C14G C13G 24.718 1_555 1_555
C15G C14G 23.843 1_555 1_555
C16G C15G 23.295 1_555 1_555
C17G C16G 23.510 1_555 1_555
C18G C13G 119.518 1_555 1_555
C34G C18G 23.478 1_555 1_555
C35G C34G 22.613 1_555 1_555
H44G C35G 23.722 1_555 1_555
H45G C35G 48.061 1_555 1_555
H46G C35G 71.730 1_555 1_555
C36G C34G 121.146 1_555 1_555
H47G C36G 24.025 1_555 1_555
H48G C36G 47.777 1_555 1_555
H49G C36G 73.157 1_555 1_555
H43G C34G 216.715 1_555 1_555
H7G C17G 288.292 1_555 1_555
C31G C16G 336.828 1_555 1_555
C32G C31G 23.093 1_555 1_555
H37G C32G 23.255 1_555 1_555
H38G C32G 48.522 1_555 1_555
H39G C32G 72.018 1_555 1_555
C33G C31G 121.734 1_555 1_555
H40G C33G 24.666 1_555 1_555
H41G C33G 48.042 1_555 1_555
H42G C33G 72.624 1_555 1_555
H36G C31G 216.353 1_555 1_555
H6G C15G 602.168 1_555 1_555
C28G C14G 650.874 1_555 1_555
C29G C28G 23.706 1_555 1_555
H30G C29G 24.049 1_555 1_555
H31G C29G 48.808 1_555 1_555
H32G C29G 71.335 1_555 1_555
C30G C28G 121.784 1_555 1_555
H33G C30G 24.696 1_555 1_555
H34G C30G 48.178 1_555 1_555
H35G C30G 72.494 1_555 1_555
H29G C28G 216.665 1_555 1_555
C45D C46 1.418 1_555 1_555
C44D C43 30.310 1_555 1_555
H57D C44D 29.960 1_555 1_555
H58D C45D 88.302 1_555 1_555
C11 C12 1.403 1_555 1_555
C17 C18 1.400 1_555 1_555
C5G C6G 22.952 1_555 1_555
C11G C12G 24.185 1_555 1_555
C17G C18G 24.320 1_555 1_555
C45D C44D 29.212 1_555 1_555
#END

data_CSD_CIF_DAYWEH
_audit_creation_date 2012-11-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DAYWEH
_database_code_depnum_ccdc_archive 'CCDC 892557'
_chemical_formula_sum 'C54 H72 N4 Sn2'
_chemical_formula_moiety
;
C54 H72 N4 Sn2
;
_journal_coden_Cambridge 182
_journal_volume 48
_journal_year 2012
_journal_page_first 9855
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"C.Jones"
"A.Sidiropoulos"
"N.Holzmann"
"G.Frenking"
"A.Stasch"
_chemical_name_systematic
;
1,2-bis(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)distannene
;
_cell_volume   2584.012
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.304
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0393
_refine_ls_wR_factor_gt 0.0393
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.8057(6)
_cell_length_b 12.2283(5)
_cell_length_c 15.4273(7)
_cell_angle_alpha 90
_cell_angle_beta 97.181(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.061488(16) 0.52140(2) 0.074089(14)
N1 N -0.05977(18) 0.3954(2) 0.21348(16)
C1 C -0.0571(2) 0.4837(3) 0.1601(2)
N2 N -0.13363(19) 0.5461(2) 0.17992(17)
C2 C -0.1360(2) 0.4030(3) 0.2642(2)
H1 H -0.15230 0.35110 0.30590
C3 C -0.1816(3) 0.4968(3) 0.2434(2)
H2 H -0.23670 0.52480 0.26730
C4 C 0.0125(2) 0.3095(3) 0.2263(2)
C5 C 0.0842(3) 0.3199(4) 0.2981(2)
C6 C 0.1510(3) 0.2338(5) 0.3123(3)
H3 H 0.20130 0.23730 0.36020
C7 C 0.1449(4) 0.1446(5) 0.2584(4)
H4 H 0.19030 0.08650 0.27020
C8 C 0.0743(4) 0.1375(4) 0.1877(3)
H5 H 0.07260 0.07550 0.15040
C9 C 0.0043(3) 0.2209(3) 0.1696(2)
C10 C 0.0921(3) 0.4186(4) 0.3575(3)
H6 H 0.03800 0.46990 0.33580
C11 C 0.1885(5) 0.4787(7) 0.3541(4)
H7 H 0.24290 0.43060 0.37590
H8 H 0.19010 0.54450 0.39060
H9 H 0.19430 0.49970 0.29360
C12 C 0.0796(4) 0.3874(5) 0.4511(3)
H10 H 0.01240 0.36290 0.45350
H11 H 0.09330 0.45110 0.48920
H12 H 0.12490 0.32820 0.47070
C13 C -0.0766(3) 0.2137(3) 0.0955(2)
H13 H -0.09060 0.28960 0.07320
C14 C -0.0515(4) 0.1445(4) 0.0190(3)
H14 H 0.00760 0.17330 -0.00190
H15 H -0.10580 0.14710 -0.02850
H16 H -0.04030 0.06860 0.03820
C15 C -0.1699(3) 0.1698(4) 0.1277(3)
H17 H -0.15870 0.09490 0.14920
H18 H -0.22320 0.17020 0.07930
H19 H -0.18740 0.21640 0.17500
C16 C -0.1587(2) 0.6524(3) 0.1438(2)
C17 C -0.1012(2) 0.7421(3) 0.1750(2)
C18 C -0.1277(3) 0.8438(3) 0.1395(2)
H20 H -0.09050 0.90640 0.15920
C19 C -0.2070(3) 0.8556(3) 0.0761(2)
H21 H -0.22300 0.92560 0.05180
C20 C -0.2631(3) 0.7662(3) 0.0481(2)
H22 H -0.31790 0.77570 0.00500
C21 C -0.2408(2) 0.6625(3) 0.0816(2)
C22 C -0.0164(3) 0.7294(3) 0.2469(2)
H23 H 0.01110 0.65440 0.24140
C23 C 0.0661(3) 0.8108(4) 0.2402(3)
H24 H 0.08640 0.80700 0.18160
H25 H 0.12160 0.79280 0.28380
H26 H 0.04320 0.88490 0.25080
C24 C -0.0520(3) 0.7368(4) 0.3365(2)
H27 H -0.07970 0.80950 0.34390
H28 H 0.00300 0.72460 0.38220
H29 H -0.10210 0.68110 0.34100
C25 C -0.3060(3) 0.5660(3) 0.0530(3)
H30 H -0.26870 0.49780 0.07080
C26 C -0.3353(3) 0.5613(4) -0.0455(3)
H31 H -0.37960 0.62200 -0.06350
H32 H -0.36830 0.49180 -0.06090
H33 H -0.27680 0.56710 -0.07530
C27 C -0.3978(3) 0.5674(4) 0.1003(3)
H34 H -0.37840 0.56590 0.16360
H35 H -0.43800 0.50310 0.08280
H36 H -0.43540 0.63400 0.08450
Sn1B Sn -0.061488(16) 0.47860(2) -0.074089(14)
N1B N 0.05977(18) 0.6046(2) -0.21348(16)
C1B C 0.0571(2) 0.5163(3) -0.1601(2)
N2B N 0.13363(19) 0.4539(2) -0.17992(17)
C2B C 0.1360(2) 0.5970(3) -0.2642(2)
H1B H 0.15230 0.64890 -0.30590
C3B C 0.1816(3) 0.5032(3) -0.2434(2)
H2B H 0.23670 0.47520 -0.26730
C4B C -0.0125(2) 0.6905(3) -0.2263(2)
C5B C -0.0842(3) 0.6801(4) -0.2981(2)
C6B C -0.1510(3) 0.7662(5) -0.3123(3)
H3B H -0.20130 0.76270 -0.36020
C7B C -0.1449(4) 0.8554(5) -0.2584(4)
H4B H -0.19030 0.91350 -0.27020
C8B C -0.0743(4) 0.8625(4) -0.1877(3)
H5B H -0.07260 0.92450 -0.15040
C9B C -0.0043(3) 0.7791(3) -0.1696(2)
C10B C -0.0921(3) 0.5814(4) -0.3575(3)
H6B H -0.03800 0.53010 -0.33580
C11B C -0.1885(5) 0.5213(7) -0.3541(4)
H7B H -0.24290 0.56940 -0.37590
H8B H -0.19010 0.45550 -0.39060
H9B H -0.19430 0.50030 -0.29360
C12B C -0.0796(4) 0.6126(5) -0.4511(3)
H10B H -0.01240 0.63710 -0.45350
H11B H -0.09330 0.54890 -0.48920
H12B H -0.12490 0.67180 -0.47070
C13B C 0.0766(3) 0.7863(3) -0.0955(2)
H13B H 0.09060 0.71040 -0.07320
C14B C 0.0515(4) 0.8555(4) -0.0190(3)
H14B H -0.00760 0.82670 0.00190
H15B H 0.10580 0.85290 0.02850
H16B H 0.04030 0.93140 -0.03820
C15B C 0.1699(3) 0.8302(4) -0.1277(3)
H17B H 0.15870 0.90510 -0.14920
H18B H 0.22320 0.82980 -0.07930
H19B H 0.18740 0.78360 -0.17500
C16B C 0.1587(2) 0.3476(3) -0.1438(2)
C17B C 0.1012(2) 0.2579(3) -0.1750(2)
C18B C 0.1277(3) 0.1562(3) -0.1395(2)
H20B H 0.09050 0.09360 -0.15920
C19B C 0.2070(3) 0.1444(3) -0.0761(2)
H21B H 0.22300 0.07440 -0.05180
C20B C 0.2631(3) 0.2338(3) -0.0481(2)
H22B H 0.31790 0.22430 -0.00500
C21B C 0.2408(2) 0.3375(3) -0.0816(2)
C22B C 0.0164(3) 0.2706(3) -0.2469(2)
H23B H -0.01110 0.34560 -0.24140
C23B C -0.0661(3) 0.1892(4) -0.2402(3)
H24B H -0.08640 0.19300 -0.18160
H25B H -0.12160 0.20720 -0.28380
H26B H -0.04320 0.11510 -0.25080
C24B C 0.0520(3) 0.2632(4) -0.3365(2)
H27B H 0.07970 0.19050 -0.34390
H28B H -0.00300 0.27540 -0.38220
H29B H 0.10210 0.31890 -0.34100
C25B C 0.3060(3) 0.4340(3) -0.0530(3)
H30B H 0.26870 0.50220 -0.07080
C26B C 0.3353(3) 0.4387(4) 0.0455(3)
H31B H 0.37960 0.37800 0.06350
H32B H 0.36830 0.50820 0.06090
H33B H 0.27680 0.43290 0.07530
C27B C 0.3978(3) 0.4326(4) -0.1003(3)
H34B H 0.37840 0.43410 -0.16360
H35B H 0.43800 0.49690 -0.08280
H36B H 0.43540 0.36600 -0.08450
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.280 1_555 1_555
N1 C1 1.361 1_555 1_555
C1 N2 1.369 1_555 1_555
N2 C3 1.387 1_555 1_555
C2 N1 1.391 1_555 1_555
H1 C2 0.951 1_555 1_555
C3 C2 1.328 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 N1 1.445 1_555 1_555
C5 C4 1.396 1_555 1_555
C6 C5 1.399 1_555 1_555
H3 C6 0.950 1_555 1_555
C7 C6 1.368 1_555 1_555
H4 C7 0.950 1_555 1_555
C8 C7 1.372 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 C4 1.388 1_555 1_555
C10 C5 1.511 1_555 1_555
H6 C10 1.000 1_555 1_555
C11 C10 1.527 1_555 1_555
H7 C11 0.980 1_555 1_555
H8 C11 0.981 1_555 1_555
H9 C11 0.981 1_555 1_555
C12 C10 1.524 1_555 1_555
H10 C12 0.980 1_555 1_555
H11 C12 0.980 1_555 1_555
H12 C12 0.979 1_555 1_555
C13 C9 1.498 1_555 1_555
H13 C13 1.000 1_555 1_555
C14 C13 1.527 1_555 1_555
H14 C14 0.980 1_555 1_555
H15 C14 0.981 1_555 1_555
H16 C14 0.981 1_555 1_555
C15 C13 1.534 1_555 1_555
H17 C15 0.980 1_555 1_555
H18 C15 0.981 1_555 1_555
H19 C15 0.980 1_555 1_555
C16 N2 1.439 1_555 1_555
C17 C16 1.403 1_555 1_555
C18 C17 1.389 1_555 1_555
H20 C18 0.950 1_555 1_555
C19 C18 1.381 1_555 1_555
H21 C19 0.949 1_555 1_555
C20 C19 1.378 1_555 1_555
H22 C20 0.950 1_555 1_555
C21 C16 1.396 1_555 1_555
C22 C17 1.517 1_555 1_555
H23 C22 1.000 1_555 1_555
C23 C22 1.526 1_555 1_555
H24 C23 0.980 1_555 1_555
H25 C23 0.979 1_555 1_555
H26 C23 0.980 1_555 1_555
C24 C22 1.527 1_555 1_555
H27 C24 0.980 1_555 1_555
H28 C24 0.981 1_555 1_555
H29 C24 0.979 1_555 1_555
C25 C21 1.516 1_555 1_555
H30 C25 1.000 1_555 1_555
C26 C25 1.524 1_555 1_555
H31 C26 0.980 1_555 1_555
H32 C26 0.979 1_555 1_555
H33 C26 0.981 1_555 1_555
C27 C25 1.540 1_555 1_555
H34 C27 0.980 1_555 1_555
H35 C27 0.981 1_555 1_555
H36 C27 0.980 1_555 1_555
Sn1B Sn1 2.722 1_555 1_555
N1B C1B 1.361 1_555 1_555
C1B Sn1B 2.280 1_555 1_555
N2B C1B 1.369 1_555 1_555
C2B N1B 1.391 1_555 1_555
H1B C2B 0.951 1_555 1_555
C3B N2B 1.387 1_555 1_555
H2B C3B 0.950 1_555 1_555
C4B N1B 1.445 1_555 1_555
C5B C4B 1.396 1_555 1_555
C6B C5B 1.399 1_555 1_555
H3B C6B 0.950 1_555 1_555
C7B C6B 1.368 1_555 1_555
H4B C7B 0.950 1_555 1_555
C8B C7B 1.372 1_555 1_555
H5B C8B 0.950 1_555 1_555
C9B C4B 1.388 1_555 1_555
C10B C5B 1.511 1_555 1_555
H6B C10B 1.000 1_555 1_555
C11B C10B 1.527 1_555 1_555
H7B C11B 0.980 1_555 1_555
H8B C11B 0.981 1_555 1_555
H9B C11B 0.981 1_555 1_555
C12B C10B 1.524 1_555 1_555
H10B C12B 0.980 1_555 1_555
H11B C12B 0.980 1_555 1_555
H12B C12B 0.979 1_555 1_555
C13B C9B 1.498 1_555 1_555
H13B C13B 1.000 1_555 1_555
C14B C13B 1.527 1_555 1_555
H14B C14B 0.980 1_555 1_555
H15B C14B 0.981 1_555 1_555
H16B C14B 0.981 1_555 1_555
C15B C13B 1.534 1_555 1_555
H17B C15B 0.980 1_555 1_555
H18B C15B 0.981 1_555 1_555
H19B C15B 0.980 1_555 1_555
C16B N2B 1.439 1_555 1_555
C17B C16B 1.403 1_555 1_555
C18B C17B 1.389 1_555 1_555
H20B C18B 0.950 1_555 1_555
C19B C18B 1.381 1_555 1_555
H21B C19B 0.949 1_555 1_555
C20B C19B 1.378 1_555 1_555
H22B C20B 0.950 1_555 1_555
C21B C16B 1.396 1_555 1_555
C22B C17B 1.517 1_555 1_555
H23B C22B 1.000 1_555 1_555
C23B C22B 1.526 1_555 1_555
H24B C23B 0.980 1_555 1_555
H25B C23B 0.979 1_555 1_555
H26B C23B 0.980 1_555 1_555
C24B C22B 1.527 1_555 1_555
H27B C24B 0.980 1_555 1_555
H28B C24B 0.981 1_555 1_555
H29B C24B 0.979 1_555 1_555
C25B C21B 1.516 1_555 1_555
H30B C25B 1.000 1_555 1_555
C26B C25B 1.524 1_555 1_555
H31B C26B 0.980 1_555 1_555
H32B C26B 0.979 1_555 1_555
H33B C26B 0.981 1_555 1_555
C27B C25B 1.540 1_555 1_555
H34B C27B 0.980 1_555 1_555
H35B C27B 0.981 1_555 1_555
H36B C27B 0.980 1_555 1_555
C8 C9 1.409 1_555 1_555
C20 C21 1.389 1_555 1_555
C2B C3B 1.328 1_555 1_555
C8B C9B 1.409 1_555 1_555
C20B C21B 1.389 1_555 1_555
#END

data_CSD_CIF_EFOYAZ
_audit_creation_date 2002-08-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EFOYAZ
_database_code_depnum_ccdc_archive 'CCDC 187521'
_chemical_formula_sum 'C60 H74 Sn2'
_chemical_formula_moiety
;
C60 H74 Sn2
;
_journal_coden_Cambridge 4
_journal_volume 124
_journal_year 2002
_journal_page_first 5930
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"A.D.Phillips"
"R.J.Wright"
"M.M.Olmstead"
"P.P.Power"
_chemical_name_systematic
;
bis(2,6-bis(2,6-Di-isopropylphenyl)phenyl)-distannyne
;
_chemical_melting_point 481.15
_cell_volume   5229.566
_exptl_crystal_colour 'dark blue-green'
_exptl_crystal_density_diffrn 1.311
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'plates'
_diffrn_ambient_temperature 91
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0317
_refine_ls_wR_factor_gt 0.0317
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-z
7 -1/2-x,y,-1/2+z
8 x,-1/2-y,-1/2+z
_cell_length_a 20.4324(11)
_cell_length_b 15.7584(9)
_cell_length_c 16.2418(9)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.4424(1) 0.5006(1) 0.0386(1)
C1 C 0.4132(1) 0.4126(2) 0.1364(2)
C2 C 0.4535(1) 0.3496(2) 0.1703(2)
C3 C 0.4289(1) 0.2965(2) 0.2317(2)
C4 C 0.3648(1) 0.3053(2) 0.2596(2)
C5 C 0.3252(1) 0.3683(2) 0.2272(2)
C6 C 0.3489(1) 0.4220(2) 0.1658(2)
C7 C 0.3077(1) 0.4926(2) 0.1323(2)
C8 C 0.2620(1) 0.4770(2) 0.0687(2)
C9 C 0.2242(1) 0.5443(2) 0.0396(2)
C10 C 0.2312(2) 0.6252(2) 0.0725(2)
C11 C 0.2762(2) 0.6402(2) 0.1335(2)
C12 C 0.3146(1) 0.5750(2) 0.1650(2)
C13 C 0.2539(2) 0.3889(2) 0.0327(2)
C14 C 0.2577(3) 0.3892(3) -0.0615(2)
C15 C 0.1899(2) 0.3488(2) 0.0619(3)
C16 C 0.3610(2) 0.5937(2) 0.2365(2)
C17 C 0.3223(2) 0.6004(2) 0.3169(2)
C18 C 0.4018(2) 0.6735(2) 0.2231(2)
C19 C 0.5224(1) 0.3396(2) 0.1399(2)
C20 C 0.5723(1) 0.3926(2) 0.1711(2)
C21 C 0.6354(1) 0.3827(2) 0.1408(2)
C22 C 0.6491(2) 0.3235(2) 0.0801(2)
C23 C 0.6003(2) 0.2723(2) 0.0494(2)
C24 C 0.5362(1) 0.2783(2) 0.0795(2)
C25 C 0.5579(2) 0.4575(2) 0.2382(2)
C26 C 0.5663(2) 0.4176(2) 0.3227(2)
C27 C 0.5998(2) 0.5380(2) 0.2322(2)
C28 C 0.4837(2) 0.2187(2) 0.0459(2)
C29 C 0.4639(2) 0.2431(2) -0.0417(2)
C30 C 0.5051(2) 0.1255(2) 0.0490(2)
H1 H 0.45620 0.25390 0.25480
H2 H 0.34830 0.26820 0.30070
H3 H 0.28170 0.37490 0.24690
H4 H 0.19340 0.53470 -0.00320
H5 H 0.20460 0.67030 0.05280
H6 H 0.28130 0.69610 0.15450
H7 H 0.29060 0.35310 0.05360
H8 H 0.22080 0.42140 -0.08390
H9 H 0.25600 0.33070 -0.08190
H10 H 0.29890 0.41570 -0.07880
H11 H 0.19000 0.34510 0.12210
H12 H 0.18580 0.29170 0.03850
H13 H 0.15290 0.38380 0.04380
H14 H 0.39180 0.54460 0.24180
H15 H 0.29200 0.64840 0.31350
H16 H 0.35260 0.60920 0.36290
H17 H 0.29760 0.54790 0.32570
H18 H 0.42710 0.66770 0.17210
H19 H 0.43180 0.68110 0.26960
H20 H 0.37280 0.72280 0.21890
H21 H 0.66970 0.41700 0.16190
H22 H 0.69250 0.31820 0.05960
H23 H 0.61010 0.23240 0.00740
H24 H 0.51100 0.47480 0.23260
H25 H 0.53690 0.36870 0.32780
H26 H 0.55570 0.45950 0.36520
H27 H 0.61170 0.39880 0.32940
H28 H 0.58290 0.58090 0.27030
H29 H 0.59810 0.56010 0.17580
H30 H 0.64520 0.52450 0.24660
H31 H 0.44410 0.22470 0.08160
H32 H 0.50280 0.24370 -0.07700
H33 H 0.44390 0.29960 -0.04130
H34 H 0.43240 0.20170 -0.06290
H35 H 0.46920 0.08930 0.02960
H36 H 0.51620 0.11010 0.10580
H37 H 0.54340 0.11740 0.01360
Sn1D Sn 0.5576(1) 0.4994(1) -0.0386(1)
C1D C 0.5868(1) 0.5874(2) -0.1364(2)
C2D C 0.5465(1) 0.6504(2) -0.1703(2)
C3D C 0.5711(1) 0.7035(2) -0.2317(2)
C4D C 0.6352(1) 0.6947(2) -0.2596(2)
C5D C 0.6748(1) 0.6317(2) -0.2272(2)
C6D C 0.6511(1) 0.5780(2) -0.1658(2)
C7D C 0.6923(1) 0.5074(2) -0.1323(2)
C8D C 0.7380(1) 0.5230(2) -0.0687(2)
C9D C 0.7758(1) 0.4557(2) -0.0396(2)
C10D C 0.7688(2) 0.3748(2) -0.0725(2)
C11D C 0.7238(2) 0.3598(2) -0.1335(2)
C12D C 0.6854(1) 0.4250(2) -0.1650(2)
C16D C 0.6390(2) 0.4063(2) -0.2365(2)
C17D C 0.6777(2) 0.3996(2) -0.3169(2)
H15D H 0.70800 0.35160 -0.31350
H16D H 0.64740 0.39080 -0.36290
H17D H 0.70240 0.45210 -0.32570
C18D C 0.5982(2) 0.3265(2) -0.2231(2)
H18D H 0.57290 0.33230 -0.17210
H19D H 0.56820 0.31890 -0.26960
H20D H 0.62720 0.27720 -0.21890
H14D H 0.60820 0.45540 -0.24180
H6D H 0.71870 0.30390 -0.15450
H5D H 0.79540 0.32970 -0.05280
H4D H 0.80660 0.46530 0.00320
C13D C 0.7461(2) 0.6111(2) -0.0327(2)
C14D C 0.7423(3) 0.6108(3) 0.0615(2)
H8D H 0.77920 0.57860 0.08390
H9D H 0.74400 0.66930 0.08190
H10D H 0.70110 0.58430 0.07880
C15D C 0.8101(2) 0.6512(2) -0.0619(3)
H11D H 0.81000 0.65490 -0.12210
H12D H 0.81420 0.70830 -0.03850
H13D H 0.84710 0.61620 -0.04380
H7D H 0.70940 0.64690 -0.05360
H3D H 0.71830 0.62510 -0.24690
H2D H 0.65170 0.73180 -0.30070
H1D H 0.54380 0.74610 -0.25480
C19D C 0.4776(1) 0.6604(2) -0.1399(2)
C20D C 0.4277(1) 0.6074(2) -0.1711(2)
C21D C 0.3646(1) 0.6173(2) -0.1408(2)
C22D C 0.3509(2) 0.6765(2) -0.0801(2)
C23D C 0.3997(2) 0.7277(2) -0.0494(2)
C24D C 0.4638(1) 0.7217(2) -0.0795(2)
C28D C 0.5163(2) 0.7813(2) -0.0459(2)
C29D C 0.5361(2) 0.7569(2) 0.0417(2)
H32D H 0.49720 0.75630 0.07700
H33D H 0.55610 0.70040 0.04130
H34D H 0.56760 0.79830 0.06290
C30D C 0.4949(2) 0.8745(2) -0.0490(2)
H35D H 0.53080 0.91070 -0.02960
H36D H 0.48380 0.88990 -0.10580
H37D H 0.45660 0.88260 -0.01360
H31D H 0.55590 0.77530 -0.08160
H23D H 0.38990 0.76760 -0.00740
H22D H 0.30750 0.68180 -0.05960
H21D H 0.33030 0.58300 -0.16190
C25D C 0.4421(2) 0.5425(2) -0.2382(2)
C26D C 0.4337(2) 0.5824(2) -0.3227(2)
H25D H 0.46310 0.63130 -0.32780
H26D H 0.44430 0.54050 -0.36520
H27D H 0.38830 0.60120 -0.32940
C27D C 0.4002(2) 0.4620(2) -0.2322(2)
H28D H 0.41710 0.41910 -0.27030
H29D H 0.40190 0.43990 -0.17580
H30D H 0.35480 0.47550 -0.24660
H24D H 0.48900 0.52520 -0.23260
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.191 1_555 1_555
C1 C2 1.402 1_555 1_555
C2 C3 1.395 1_555 1_555
C3 C4 1.393 1_555 1_555
C4 C5 1.385 1_555 1_555
C5 C6 1.395 1_555 1_555
C6 C1 1.406 1_555 1_555
C7 C6 1.497 1_555 1_555
C8 C7 1.414 1_555 1_555
C9 C8 1.395 1_555 1_555
C10 C9 1.390 1_555 1_555
C11 C10 1.372 1_555 1_555
C12 C7 1.410 1_555 1_555
C13 C8 1.515 1_555 1_555
C14 C13 1.532 1_555 1_555
C15 C13 1.528 1_555 1_555
C16 C12 1.528 1_555 1_555
C17 C16 1.530 1_555 1_555
C18 C16 1.524 1_555 1_555
C19 C2 1.500 1_555 1_555
C20 C19 1.412 1_555 1_555
C21 C20 1.389 1_555 1_555
C22 C21 1.386 1_555 1_555
C23 C22 1.376 1_555 1_555
C24 C19 1.405 1_555 1_555
C25 C20 1.523 1_555 1_555
C26 C25 1.519 1_555 1_555
C27 C25 1.534 1_555 1_555
C28 C24 1.527 1_555 1_555
C29 C28 1.528 1_555 1_555
C30 C28 1.533 1_555 1_555
H1 C3 0.950 1_555 1_555
H2 C4 0.949 1_555 1_555
H3 C5 0.950 1_555 1_555
H4 C9 0.950 1_555 1_555
H5 C10 0.950 1_555 1_555
H6 C11 0.950 1_555 1_555
H7 C13 0.998 1_555 1_555
H8 C14 0.979 1_555 1_555
H9 C14 0.980 1_555 1_555
H10 C14 0.981 1_555 1_555
H11 C15 0.979 1_555 1_555
H12 C15 0.980 1_555 1_555
H13 C15 0.981 1_555 1_555
H14 C16 1.001 1_555 1_555
H15 C17 0.979 1_555 1_555
H16 C17 0.980 1_555 1_555
H17 C17 0.980 1_555 1_555
H18 C18 0.981 1_555 1_555
H19 C18 0.980 1_555 1_555
H20 C18 0.979 1_555 1_555
H21 C21 0.949 1_555 1_555
H22 C22 0.951 1_555 1_555
H23 C23 0.949 1_555 1_555
H24 C25 1.000 1_555 1_555
H25 C26 0.981 1_555 1_555
H26 C26 0.979 1_555 1_555
H27 C26 0.980 1_555 1_555
H28 C27 0.979 1_555 1_555
H29 C27 0.981 1_555 1_555
H30 C27 0.980 1_555 1_555
H31 C28 1.000 1_555 1_555
H32 C29 0.980 1_555 1_555
H33 C29 0.980 1_555 1_555
H34 C29 0.979 1_555 1_555
H35 C30 0.981 1_555 1_555
H36 C30 0.981 1_555 1_555
H37 C30 0.979 1_555 1_555
Sn1D Sn1 2.667 1_555 1_555
C1D Sn1D 2.191 1_555 1_555
C2D C1D 1.402 1_555 1_555
C3D C2D 1.395 1_555 1_555
C4D C3D 1.393 1_555 1_555
C5D C4D 1.385 1_555 1_555
C6D C1D 1.406 1_555 1_555
C7D C6D 1.497 1_555 1_555
C8D C7D 1.414 1_555 1_555
C9D C8D 1.395 1_555 1_555
C10D C9D 1.390 1_555 1_555
C11D C10D 1.372 1_555 1_555
C12D C7D 1.410 1_555 1_555
C16D C12D 1.528 1_555 1_555
C17D C16D 1.530 1_555 1_555
H15D C17D 0.979 1_555 1_555
H16D C17D 0.980 1_555 1_555
H17D C17D 0.980 1_555 1_555
C18D C16D 1.524 1_555 1_555
H18D C18D 0.981 1_555 1_555
H19D C18D 0.980 1_555 1_555
H20D C18D 0.979 1_555 1_555
H14D C16D 1.001 1_555 1_555
H6D C11D 0.950 1_555 1_555
H5D C10D 0.950 1_555 1_555
H4D C9D 0.950 1_555 1_555
C13D C8D 1.515 1_555 1_555
C14D C13D 1.532 1_555 1_555
H8D C14D 0.979 1_555 1_555
H9D C14D 0.980 1_555 1_555
H10D C14D 0.981 1_555 1_555
C15D C13D 1.528 1_555 1_555
H11D C15D 0.979 1_555 1_555
H12D C15D 0.980 1_555 1_555
H13D C15D 0.981 1_555 1_555
H7D C13D 0.998 1_555 1_555
H3D C5D 0.950 1_555 1_555
H2D C4D 0.949 1_555 1_555
H1D C3D 0.950 1_555 1_555
C19D C2D 1.500 1_555 1_555
C20D C19D 1.412 1_555 1_555
C21D C20D 1.389 1_555 1_555
C22D C21D 1.386 1_555 1_555
C23D C22D 1.376 1_555 1_555
C24D C19D 1.405 1_555 1_555
C28D C24D 1.527 1_555 1_555
C29D C28D 1.528 1_555 1_555
H32D C29D 0.980 1_555 1_555
H33D C29D 0.980 1_555 1_555
H34D C29D 0.979 1_555 1_555
C30D C28D 1.533 1_555 1_555
H35D C30D 0.981 1_555 1_555
H36D C30D 0.981 1_555 1_555
H37D C30D 0.979 1_555 1_555
H31D C28D 1.000 1_555 1_555
H23D C23D 0.949 1_555 1_555
H22D C22D 0.951 1_555 1_555
H21D C21D 0.949 1_555 1_555
C25D C20D 1.523 1_555 1_555
C26D C25D 1.519 1_555 1_555
H25D C26D 0.981 1_555 1_555
H26D C26D 0.979 1_555 1_555
H27D C26D 0.980 1_555 1_555
C27D C25D 1.534 1_555 1_555
H28D C27D 0.979 1_555 1_555
H29D C27D 0.981 1_555 1_555
H30D C27D 0.980 1_555 1_555
H24D C25D 1.000 1_555 1_555
C11 C12 1.390 1_555 1_555
C23 C24 1.401 1_555 1_555
C5D C6D 1.395 1_555 1_555
C11D C12D 1.390 1_555 1_555
C23D C24D 1.401 1_555 1_555
#END

data_CSD_CIF_FABJUP
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABJUP
_database_code_depnum_ccdc_archive 'CCDC 771267'
_chemical_formula_sum 'C72 H84 Cl2 Sn2'
_chemical_formula_moiety
;
C60 H72 Cl2 Sn2,2(C6 H6)
;
_journal_coden_Cambridge 1475
_journal_volume 1
_journal_year 2010
_journal_page_first 461
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"Yang Peng"
"R.C.Fischer"
"W.A.Merrill"
"J.Fischer"
"Lihung Pu"
"B.D.Ellis"
"J.C.Fettinger"
"R.H.Herber"
"P.P.Power"
_chemical_name_systematic
;
1,2-bis(5'-chloro-2,2'',6,6''-tetraisopropyl-1,1':3',1''-terphenyl-2'-yl)dista
nnane benzene solvate
;
_cell_volume   3144.094
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.329
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 90
_diffrn_special_details
;
twin

;
_refine_special_details
;
Solvent C31,C32,C33,C35,C36 disordered by symmetry over two sites with 
occupancy 0.50.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0792
_refine_ls_wR_factor_gt 0.0792
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'I 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,z
7 -1/2-x,-1/2-y,-1/2-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.908(4)
_cell_length_b 11.003(3)
_cell_length_c 19.380(5)
_cell_angle_alpha 90
_cell_angle_beta 98.493(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn -0.08699(7) 0.00000 0.97081(6)
Cl1 Cl -0.4469(2) 0.00000 1.13953(16)
C1 C -0.1960(9) 0.00000 1.0328(7)
C2 C -0.2853(8) 0.00000 0.9941(7)
C3 C -0.3608(9) 0.00000 1.0268(7)
H1 H -0.41980 0.00000 1.00030
C4 C -0.3498(8) 0.00000 1.0984(6)
C5 C -0.2640(8) 0.00000 1.1396(7)
H2 H -0.25810 0.00000 1.18910
C6 C -0.1884(8) 0.00000 1.1061(7)
C7 C -0.2979(8) 0.00000 0.9151(7)
C8 C -0.3041(6) -0.1101(9) 0.8785(5)
C9 C -0.3204(6) -0.1077(10) 0.8055(5)
H3 H -0.32400 -0.18230 0.78060
C10 C -0.3313(9) 0.00000 0.7687(7)
H4 H -0.34590 0.00000 0.71930
C11 C -0.2989(7) -0.2318(9) 0.9155(5)
H5 H -0.27650 -0.21590 0.96590
C12 C -0.2300(12) -0.3166(14) 0.8888(9)
H6 H -0.17190 -0.27430 0.89050
H7 H -0.22170 -0.38930 0.91820
H8 H -0.25230 -0.34030 0.84060
C13 C -0.3923(9) -0.2885(13) 0.9116(6)
H9 H -0.41410 -0.31310 0.86350
H10 H -0.38880 -0.35990 0.94210
H11 H -0.43430 -0.22910 0.92680
C14 C -0.0959(8) 0.00000 1.1470(6)
C15 C -0.0511(6) -0.1106(10) 1.1666(5)
C16 C 0.0353(7) -0.1075(12) 1.2011(6)
H12 H 0.06630 -0.18230 1.21150
C17 C 0.0801(12) 0.00000 1.2216(9)
H13 H 0.13880 0.00000 1.24860
C18 C -0.0991(7) -0.2321(10) 1.1473(7)
H14 H -0.15410 -0.21560 1.11240
C19 C -0.0393(11) -0.3193(13) 1.1153(12)
H15 H 0.02080 -0.32140 1.14360
H16 H -0.06620 -0.40070 1.11360
H17 H -0.03370 -0.29260 1.06790
C20 C -0.1295(10) -0.2869(19) 1.2114(8)
H18 H -0.07630 -0.31150 1.24430
H19 H -0.16440 -0.22660 1.23350
H20 H -0.16760 -0.35810 1.19790
C21 C 0.2745(9) 0.4343(19) 0.9358(7)
H21? H 0.22940 0.41090 0.96310
C22 C 0.3218(11) 0.3462(15) 0.9045(10)
H22 H 0.30910 0.26260 0.91040
C23 C 0.3878(9) 0.3805(18) 0.8646(8)
H23 H 0.42000 0.32020 0.84320
C24 C 0.4064(9) 0.4994(19) 0.8560(8)
H24? H 0.45160 0.52340 0.82870
C25 C 0.3591(13) 0.4090(16) 0.8873(11)
H25? H 0.37210 0.67450 0.88130
C26 C 0.2931(11) 0.5567(17) 0.9273(9)
H26? H 0.26080 0.61690 0.94870
Sn1A Sn 0.08699(7) 0.00000 1.02919(6)
Cl1A Cl 0.4469(2) 0.00000 2.86047(16)
C1A C 0.1960(9) 0.00000 4.9672(7)
C2A C 0.2853(8) 0.00000 7.0059(7)
C3A C 0.3608(9) 0.00000 8.9732(7)
H1A H 0.41980 0.00000 10.99970
C4A C 0.3498(8) 0.00000 12.9016(6)
C5A C 0.2640(8) 0.00000 14.8604(7)
H2A H 0.25810 0.00000 16.81090
C6A C 0.1884(8) 0.00000 18.8939(7)
C7A C 0.2979(8) 0.00000 21.0849(7)
C8A C 0.3041(6) -0.1101(9) 23.1215(5)
C8D C 0.3041(6) 0.1101(9) 1.1215(5)
C8E C -0.3041(6) 0.1101(9) -23.1215(5)
C9A C 0.3204(6) -0.1077(10) 25.1945(5)
C9D C 0.3204(6) 0.1077(10) 1.1945(5)
C9E C -0.3204(6) 0.1077(10) -25.1945(5)
H3A H 0.32400 -0.18230 27.21940
H3D H 0.32400 0.18230 1.21940
H3E H -0.32400 0.18230 -27.21940
C10A C 0.3313(9) 0.00000 29.2313(7)
H4A H 0.34590 0.00000 31.28070
C11D C 0.2989(7) 0.2318(9) 1.0845(5)
C11A C 0.2989(7) -0.2318(9) 33.0845(5)
C11E C -0.2989(7) 0.2318(9) -33.0845(5)
H5D H 0.27650 0.21590 1.03410
H5A H 0.27650 -0.21590 35.03410
H5E H -0.27650 0.21590 -35.03410
C12D C 0.2300(12) 0.3166(14) 1.1112(9)
C12A C 0.2300(12) -0.3166(14) 37.1112(9)
C12E C -0.2300(12) 0.3166(14) -37.1112(9)
H6D H 0.17190 0.27430 1.10950
H6A H 0.17190 -0.27430 39.10950
H6E H -0.17190 0.27430 -39.10950
H7D H 0.22170 0.38930 1.08180
H7A H 0.22170 -0.38930 41.08180
H7E H -0.22170 0.38930 -41.08180
H8D H 0.25230 0.34030 1.15940
H8A H 0.25230 -0.34030 43.15940
H8E H -0.25230 0.34030 -43.15940
C13D C 0.3923(9) 0.2885(13) 1.0884(6)
C13A C 0.3923(9) -0.2885(13) 45.0884(6)
C13E C -0.3923(9) 0.2885(13) -45.0884(6)
H9D H 0.41410 0.31310 1.13650
H9A H 0.41410 -0.31310 47.13650
H9E H -0.41410 0.31310 -47.13650
H10D H 0.38880 0.35990 1.05790
H10A H 0.38880 -0.35990 49.05790
H10E H -0.38880 0.35990 -49.05790
H11D H 0.43430 0.22910 1.07320
H11A H 0.43430 -0.22910 51.07320
H11E H -0.43430 0.22910 -51.07320
C14A C 0.0959(8) 0.00000 52.8530(6)
C15A C 0.0511(6) -0.1106(10) 54.8334(5)
C15D C 0.0511(6) 0.1106(10) 0.8334(5)
C15E C -0.0511(6) 0.1106(10) -54.8334(5)
C16A C -0.0353(7) -0.1075(12) 56.7989(6)
C16D C -0.0353(7) 0.1075(12) 0.7989(6)
C16E C 0.0353(7) 0.1075(12) -56.7989(6)
H12A H -0.06630 -0.18230 58.78850
H12D H -0.06630 0.18230 0.78850
H12E H 0.06630 0.18230 -58.78850
C17A C -0.0801(12) 0.00000 60.7784(9)
H13A H -0.13880 0.00000 62.75140
C18D C 0.0991(7) 0.2321(10) 0.8527(7)
C18A C 0.0991(7) -0.2321(10) 64.8527(7)
C18E C -0.0991(7) 0.2321(10) -64.8527(7)
H14D H 0.15410 0.21560 0.88760
H14A H 0.15410 -0.21560 66.88760
H14E H -0.15410 0.21560 -66.88760
C19D C 0.0393(11) 0.3193(13) 0.8847(12)
C19A C 0.0393(11) -0.3193(13) 68.8847(12)
C19E C -0.0393(11) 0.3193(13) -68.8847(12)
H15D H -0.02080 0.32140 0.85640
H15A H -0.02080 -0.32140 70.85640
H15E H 0.02080 0.32140 -70.85640
H16D H 0.06620 0.40070 0.88640
H16A H 0.06620 -0.40070 72.88640
H16E H -0.06620 0.40070 -72.88640
H17D H 0.03370 0.29260 0.93210
H17A H 0.03370 -0.29260 74.93210
H17E H -0.03370 0.29260 -74.93210
C20D C 0.1295(10) 0.2869(19) 0.7886(8)
C20A C 0.1295(10) -0.2869(19) 76.7886(8)
C20E C -0.1295(10) 0.2869(19) -76.7886(8)
H18D H 0.07630 0.31150 0.75570
H18A H 0.07630 -0.31150 78.75570
H18E H -0.07630 0.31150 -78.75570
H19D H 0.16440 0.22660 0.76650
H19A H 0.16440 -0.22660 80.76650
H19E H -0.16440 0.22660 -80.76650
H20D H 0.16760 0.35810 0.80210
H20A H 0.16760 -0.35810 82.80210
H20E H -0.16760 0.35810 -82.80210
C21E C 0.2745(9) 0.5657(19) -83.0642(7)
C22E C 0.3218(11) 0.6538(15) -83.0955(10)
H22E H 0.30910 0.73740 -83.08960
C23E C 0.3878(9) 0.6195(18) -83.1354(8)
H23E H 0.42000 0.67980 -83.15680
C25E C 0.3591(13) 0.5910(16) -83.1127(11)
C26E C 0.2931(11) 0.4433(17) -83.0727(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.159 1_555 1_555
Cl1 C4 1.753 1_555 1_555
C1 C2 1.428 1_555 1_555
C2 C3 1.371 1_555 1_555
C3 H1 0.951 1_555 1_555
C4 C3 1.373 1_555 1_555
C5 C4 1.404 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.408 1_555 1_555
C7 C2 1.515 1_555 1_555
C8 C7 1.400 1_555 1_555
C9 C8 1.400 1_555 1_555
H3 C9 0.950 1_555 1_555
C10 C9 1.380 1_555 1_555
H4 C10 0.950 1_555 1_555
C11 C8 1.516 1_555 1_555
H5 C11 1.000 1_555 1_555
C12 C11 1.533 1_555 1_555
H6 C12 0.980 1_555 1_555
H7 C12 0.979 1_555 1_555
H8 C12 0.979 1_555 1_555
C13 C11 1.517 1_555 1_555
H9 C13 0.979 1_555 1_555
H10 C13 0.980 1_555 1_555
H11 C13 0.980 1_555 1_555
C14 C6 1.486 1_555 1_555
C15 C14 1.413 1_555 1_555
C16 C15 1.361 1_555 1_555
H12 C16 0.951 1_555 1_555
C17 C16 1.387 1_555 1_555
H13 C17 0.951 1_555 1_555
C18 C15 1.536 1_555 1_555
H14 C18 0.999 1_555 1_555
C19 C18 1.504 1_555 1_555
H15 C19 0.979 1_555 1_555
H16 C19 0.980 1_555 1_555
H17 C19 0.980 1_555 1_555
C20 C18 1.509 1_555 1_555
H18 C20 0.980 1_555 1_555
H19 C20 0.980 1_555 1_555
H20 C20 0.980 1_555 1_555
C21 C22 1.390 1_555 1_555
C22 H22 0.949 1_555 1_555
C23 C22 1.390 1_555 1_555
H23 C23 0.949 1_555 1_555
C24 C23 1.353 1_555 1_555
C25 C21 1.703 1_555 1_555
C26 C21 1.390 1_555 1_555
Sn1A Sn1 2.672 1_555 1_555
Cl1A C4A 194.816 1_555 1_555
C1A Sn1A 76.096 1_555 1_555
C2A C1A 39.335 1_555 1_555
C3A C2A 37.976 1_555 1_555
H1A C3A 39.153 1_555 1_555
C4A C3A 76.157 1_555 1_555
C5A C4A 38.171 1_555 1_555
H2A C5A 37.814 1_555 1_555
C6A C1A 269.916 1_555 1_555
C7A C2A 272.823 1_555 1_555
C8A C7A 39.474 1_555 1_555
C8D C7A 386.906 1_555 1_555
C8E C7 465.817 1_555 1_555
C9A C8A 40.140 1_555 1_555
C9D C8D 1.400 1_555 1_555
C9E C10 503.192 1_555 1_555
H3A C9A 39.243 1_555 1_555
H3D C9D 0.950 1_555 1_555
H3E C9E 39.243 1_555 1_555
C10A C9A 78.218 1_555 1_555
H4A C10A 39.686 1_555 1_555
C11D C8D 1.516 1_555 1_555
C11A C8A 193.099 1_555 1_555
C11E C8E 193.099 1_555 1_555
H5D C11D 1.000 1_555 1_555
H5A C11A 37.834 1_555 1_555
H5E C11E 37.834 1_555 1_555
C12D C11D 1.533 1_555 1_555
C12A C11A 78.201 1_555 1_555
C12E C11E 78.201 1_555 1_555
H6D C12D 0.980 1_555 1_555
H6A C12A 38.867 1_555 1_555
H6E C12E 38.867 1_555 1_555
H7D C12D 0.979 1_555 1_555
H7A C12A 76.973 1_555 1_555
H7E C12E 76.973 1_555 1_555
H8D C12D 0.979 1_555 1_555
H8A C12A 117.166 1_555 1_555
H8E C12E 117.166 1_555 1_555
C13D C11D 1.517 1_555 1_555
C13A C11A 232.435 1_555 1_555
C13E C11E 232.435 1_555 1_555
H9D C13D 0.979 1_555 1_555
H9A C13A 39.646 1_555 1_555
H9E C13E 39.646 1_555 1_555
H10D C13D 0.980 1_555 1_555
H10A C13A 76.941 1_555 1_555
H10E C13E 76.941 1_555 1_555
H11D C13D 0.980 1_555 1_555
H11A C13A 115.896 1_555 1_555
H11E C13E 115.896 1_555 1_555
C14A C6A 658.332 1_555 1_555
C15A C14A 38.504 1_555 1_555
C15D C14A 1008.042 1_555 1_555
C15E C14 1085.000 1_555 1_555
C16A C15A 38.303 1_555 1_555
C16D C15D 1.361 1_555 1_555
C16E C17 1124.339 1_555 1_555
H12A C16A 38.638 1_555 1_555
H12D C16D 0.951 1_555 1_555
H12E C16E 38.638 1_555 1_555
C17A C16A 77.233 1_555 1_555
H13A C17A 38.376 1_555 1_555
C18D C15D 1.536 1_555 1_555
C18A C15A 194.074 1_555 1_555
C18E C15E 194.074 1_555 1_555
H14D C18D 0.999 1_555 1_555
H14A C18A 39.324 1_555 1_555
H14E C18E 39.324 1_555 1_555
C19D C18D 1.504 1_555 1_555
C19A C18A 78.283 1_555 1_555
C19E C18E 78.283 1_555 1_555
H15D C19D 0.979 1_555 1_555
H15A C19A 38.354 1_555 1_555
H15E C19E 38.354 1_555 1_555
H16D C19D 0.980 1_555 1_555
H16A C19A 77.500 1_555 1_555
H16E C19E 77.500 1_555 1_555
H17D C19D 0.980 1_555 1_555
H17A C19A 117.211 1_555 1_555
H17E C19E 117.211 1_555 1_555
C20D C18D 1.509 1_555 1_555
C20A C18A 231.252 1_555 1_555
C20E C18E 231.252 1_555 1_555
H18D C20D 0.980 1_555 1_555
H18A C20A 38.249 1_555 1_555
H18E C20E 38.249 1_555 1_555
H19D C20D 0.980 1_555 1_555
H19A C20A 77.019 1_555 1_555
H19E C20E 77.019 1_555 1_555
H20D C20D 0.980 1_555 1_555
H20A C20A 116.462 1_555 1_555
H20E C20E 116.462 1_555 1_555
C21E C21 1627.921 1_555 1_555
C22E C26 1628.425 1_555 1_555
H22E C22E 0.949 1_555 1_555
C23E C24 1627.713 1_555 1_555
H23E C23E 0.949 1_555 1_555
C25E C24 1627.210 1_555 1_555
C26E C21 1628.126 1_555 1_555
C5 C6 1.381 1_555 1_555
C22 C25 0.976 1_555 1_555
C22 C26E 1627.415 1_555 1_555
C23 C25 0.728 1_555 1_555
C24 C25 1.407 1_555 1_555
C25 C26E 1627.000 1_555 1_555
C26 C21E 1627.714 1_555 1_555
C26 C25E 1628.841 1_555 1_555
C26 C26E 1627.920 1_555 1_555
C5A C6A 78.344 1_555 1_555
C8E C9E 40.140 1_555 1_555
C9D C10A 543.331 1_555 1_555
C15E C16E 38.303 1_555 1_555
C16D C17A 1162.502 1_555 1_555
C21E C22E 1.390 1_555 1_555
C21E C25E 1.703 1_555 1_555
C21E C26E 1.390 1_555 1_555
C22E C23E 1.390 1_555 1_555
C22E C25E 0.976 1_555 1_555
C23E C25E 0.728 1_555 1_555
#END

data_CSD_CIF_FABKAW
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABKAW
_database_code_depnum_ccdc_archive 'CCDC 771268'
_chemical_formula_sum 'C78 H102 Ge2 Sn2'
_chemical_formula_moiety
;
C66 H90 Ge2 Sn2,2(C6 H6)
;
_journal_coden_Cambridge 1475
_journal_volume 1
_journal_year 2010
_journal_page_first 461
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"Yang Peng"
"R.C.Fischer"
"W.A.Merrill"
"J.Fischer"
"Lihung Pu"
"B.D.Ellis"
"J.C.Fettinger"
"R.H.Herber"
"P.P.Power"
_chemical_name_systematic
;
(1λ²,2λ²-Distannane-1,2-diylbis(2,2'',6,6''-tetraisopropyl-1,1':3',1''-t
erphenyl-2',5'-diyl))bis(trimethylgermane) benzene solvate
;
_cell_volume   3563.147
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.325
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 90
_diffrn_special_details
;
twin

;
_refine_special_details
;
The molecule is partially disordered over two sites with occupancies 
0.92:0.08.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0706
_refine_ls_wR_factor_gt 0.0706
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 12.753(3)
_cell_length_b 11.666(3)
_cell_length_c 23.950(5)
_cell_angle_alpha 90
_cell_angle_beta 90.305(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ge 1.17
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.02490(4) 1.07101(4) 0.052510(18)
Ge1 Ge 0.41545(8) 0.77605(9) 0.19677(4)
C1 C 0.1447(5) 0.9567(5) 0.0885(2)
C2 C 0.2503(5) 0.9822(5) 0.0795(2)
C3 C 0.3295(5) 0.9240(5) 0.1088(2)
H1 H 0.40080 0.94170 0.10140
C4 C 0.3057(5) 0.8409(5) 0.1486(2)
C5 C 0.2007(5) 0.8157(5) 0.1577(2)
H2 H 0.18270 0.75860 0.18420
C6 C 0.1204(5) 0.8732(5) 0.1284(2)
C7 C 0.5085(6) 0.9033(7) 0.2174(4)
H3 H 0.56530 0.87470 0.24130
H4 H 0.46850 0.96160 0.23760
H5 H 0.53820 0.93720 0.18350
C8 C 0.4949(7) 0.6604(8) 0.1590(4)
H6 H 0.55550 0.63870 0.18200
H7 H 0.51910 0.69030 0.12310
H8 H 0.45060 0.59290 0.15260
C9 C 0.3512(3) 0.7155(6) 0.2634(2)
H9 H 0.31790 0.64180 0.25480
H10 H 0.29820 0.76950 0.27690
H11 H 0.40500 0.70440 0.29230
C10 C 0.2804(3) 1.0816(3) 0.04315(13)
C11 C 0.3047(3) 1.0666(3) -0.01452(13)
C12 C 0.3369(3) 1.1607(3) -0.04420(13)
H12 H 0.35380 1.15150 -0.08250
C13 C 0.3456(6) 1.2678(7) -0.0207(3)
H13 H 0.36810 1.33080 -0.04270
C14 C 0.3216(5) 1.2840(6) 0.0352(3)
H14 H 0.32800 1.35800 0.05140
C15 C 0.2879(5) 1.1917(5) 0.0676(2)
C16 C 0.2994(5) 0.9490(5) -0.0409(2)
H15 H 0.25630 0.89830 -0.01640
C17 C 0.2488(7) 0.9516(6) -0.0990(3)
H16 H 0.18410 0.99680 -0.09770
H17 H 0.23250 0.87320 -0.11090
H18 H 0.29750 0.98650 -0.12550
C18 C 0.4083(6) 0.8985(6) -0.0450(3)
H19 H 0.45320 0.95030 -0.06640
H20 H 0.40460 0.82390 -0.06380
H21 H 0.43760 0.88840 -0.00740
C19 C 0.2654(6) 1.2106(6) 0.1292(3)
H22 H 0.22560 1.14230 0.14290
C20 C 0.1980(7) 1.3162(7) 0.1400(3)
H23 H 0.23830 1.38540 0.13120
H24 H 0.17740 1.31800 0.17930
H25 H 0.13520 1.31320 0.11630
C21 C 0.3679(6) 1.2169(8) 0.1626(3)
H26 H 0.40910 1.28270 0.14990
H27 H 0.40810 1.14630 0.15700
H28 H 0.35200 1.22570 0.20240
C22 C 0.0086(5) 0.8498(5) 0.1443(2)
C23 C -0.0371(5) 0.9133(5) 0.1877(2)
C24 C -0.1378(5) 0.8850(6) 0.2056(3)
H29 H -0.16940 0.92800 0.23460
C25 C -0.1919(5) 0.7951(6) 0.1814(3)
H30 H -0.26000 0.77520 0.19410
C26 C -0.1459(5) 0.7350(6) 0.1390(3)
H31 H -0.18420 0.67390 0.12230
C27 C -0.0465(5) 0.7586(5) 0.1191(2)
C28 C 0.0239(5) 1.0081(5) 0.2171(3)
H32 H 0.08140 1.03290 0.19160
C29 C -0.0426(6) 1.1137(6) 0.2303(3)
H33 H -0.07190 1.14490 0.19560
H34 H 0.00140 1.17190 0.24840
H35 H -0.09980 1.09200 0.25540
C30 C 0.0752(6) 0.9603(6) 0.2707(3)
H36 H 0.11200 1.02210 0.29030
H37 H 0.12530 0.90000 0.26080
H38 H 0.02090 0.92820 0.29490
C31 C 0.0022(5) 0.6886(5) 0.0721(2)
H39 H 0.05740 0.73710 0.05440
C32 C -0.0768(6) 0.6568(6) 0.0267(3)
H40 H -0.12630 0.60010 0.04130
H41 H -0.03980 0.62430 -0.00540
H42 H -0.11520 0.72550 0.01490
C33 C 0.0562(6) 0.5816(6) 0.0954(3)
H43 H 0.11040 0.60450 0.12230
H44 H 0.08870 0.53890 0.06470
H45 H 0.00440 0.53300 0.11390
C34 C 0.2043(6) 0.8467(7) 0.4586(3)
H46 H 0.13580 0.81840 0.46560
C35 C 0.2768(7) 0.8516(7) 0.5013(4)
H47 H 0.25810 0.82600 0.53750
C36 C 0.3751(8) 0.8927(7) 0.4920(5)
H48 H 0.42430 0.89840 0.52190
C37 C 0.4021(7) 0.9255(7) 0.4394(5)
H49 H 0.47190 0.94960 0.43230
C38 C 0.3301(8) 0.9245(7) 0.3962(4)
H50 H 0.34860 0.95220 0.36030
C39 C 0.2302(7) 0.8822(7) 0.4062(3)
H51 H 0.18020 0.87810 0.37670
C40? C -0.0116(6) 0.6453(10) 0.1402(6)
C41? C -0.0783(7) 0.7262(10) 0.1128(8)
C42? C -0.1789(7) 0.7381(15) 0.1319(11)
C43? C -0.2163(7) 0.676(2) 0.1756(10)
C44? C -0.1528(8) 0.596(2) 0.2022(7)
C45? C -0.0508(7) 0.5795(15) 0.1849(5)
C46? C -0.0367(11) 0.7997(7) 0.0660(9)
C47? C -0.1144(14) 0.8102(8) 0.0173(11)
C48? C -0.0102(14) 0.9178(7) 0.0872(11)
C49? C 0.0190(11) 0.4934(16) 0.2160(3)
C50? C 0.1304(5) 0.5458(5) 0.0866(3)
C51? C -0.0352(14) 0.3804(18) 0.2268(3)
C52? C 0.0569(13) 0.5464(19) 0.2709(3)
C53? C 0.2749(5) 0.4279(11) 0.0432(6)
C54? C 0.2918(7) 0.3204(10) 0.0681(8)
C55? C 0.3344(8) 0.2321(14) 0.0363(11)
C56? C 0.3617(8) 0.2500(19) -0.0189(11)
C57? C 0.3439(9) 0.354(2) -0.0425(8)
C58? C 0.3019(8) 0.4460(17) -0.0138(6)
C59? C 0.2684(10) 0.3009(7) 0.1297(8)
C60? C 0.2184(14) 0.1852(6) 0.1416(10)
C61? C 0.1015(5) 0.6314(6) 0.1241(4)
C62? C 0.3702(12) 0.3159(9) 0.1639(10)
C63? C 0.2847(12) 0.5626(19) -0.0407(4)
C64? C 0.2454(16) 0.553(2) -0.1007(4)
C65? C 0.3841(13) 0.635(2) -0.0370(5)
C66? C 0.1774(6) 0.6970(7) 0.1521(4)
C67? C 0.2841(6) 0.6779(7) 0.1442(4)
C68? C 0.3130(5) 0.5925(9) 0.1068(4)
C69? C 0.2382(5) 0.5262(8) 0.0785(4)
C70? C 0.3325(11) 0.7563(14) 0.2671(5)
C71? C 0.4146(11) 0.9091(10) 0.1680(7)
C72? C 0.5168(7) 0.6663(12) 0.1905(7)
Ge2? Ge 0.3893(8) 0.7552(10) 0.1907(5)
H52? H -0.22420 0.79140 0.11390
H53? H -0.28610 0.68790 0.18800
H54? H -0.17970 0.55230 0.23240
H55? H 0.02910 0.76370 0.05170
H56? H -0.14220 0.73430 0.00790
H57? H -0.07850 0.84230 -0.01530
H58? H -0.17220 0.86090 0.02800
H59? H -0.07270 0.95250 0.10380
H60? H 0.01380 0.96550 0.05610
H61? H 0.04540 0.91230 0.11550
H62? H 0.08180 0.47790 0.19240
H63? H -0.08910 0.39100 0.25540
H64? H 0.01630 0.32400 0.23990
H65? H -0.06810 0.35300 0.19230
H66? H -0.00270 0.55570 0.29620
H67? H 0.08850 0.62140 0.26350
H68? H 0.10930 0.49600 0.28820
H69? H 0.34490 0.15880 0.05270
H70? H 0.39260 0.19000 -0.04000
H71? H 0.36110 0.36410 -0.08070
H72? H 0.21810 0.36170 0.14180
H73? H 0.15210 0.17900 0.12100
H74? H 0.20490 0.17830 0.18170
H75? H 0.26590 0.12390 0.12980
H76? H 0.35630 0.29910 0.20330
H77? H 0.39520 0.39500 0.16030
H78? H 0.42370 0.26310 0.14990
H79? H 0.22920 0.60290 -0.01890
H80? H 0.30230 0.52560 -0.12460
H81? H 0.22200 0.62850 -0.11370
H82? H 0.18670 0.49890 -0.10240
H83? H 0.40700 0.64030 0.00200
H84? H 0.36960 0.71210 -0.05140
H85? H 0.43940 0.59930 -0.05930
H86? H 0.15550 0.75570 0.17700
H87? H 0.38530 0.57880 0.10020
H88? H 0.38170 0.79570 0.29210
H89? H 0.32260 0.67730 0.27990
H90? H 0.26500 0.79640 0.26720
H91? H 0.45910 0.94730 0.19580
H92? H 0.34770 0.95000 0.16480
H93? H 0.44990 0.90910 0.13180
H94? H 0.55440 0.67960 0.15550
H95? H 0.49960 0.58470 0.19370
H96? H 0.56110 0.68930 0.22210
Sn2? Sn 0.0101(5) 0.4265(6) 0.0558(3)
Sn1B Sn -0.02490(4) 0.92899(4) -0.052510(18)
Ge1B Ge -0.41545(8) 1.22395(9) -0.19677(4)
C1B C -0.1447(5) 1.0433(5) -0.0885(2)
C2B C -0.2503(5) 1.0178(5) -0.0795(2)
C3B C -0.3295(5) 1.0760(5) -0.1088(2)
H1B H -0.40080 1.05830 -0.10140
C4B C -0.3057(5) 1.1591(5) -0.1486(2)
C5B C -0.2007(5) 1.1843(5) -0.1577(2)
H2B H -0.18270 1.24140 -0.18420
C6B C -0.1204(5) 1.1268(5) -0.1284(2)
C7B C -0.5085(6) 1.0967(7) -0.2174(4)
H3B H -0.56530 1.12530 -0.24130
H4B H -0.46850 1.03840 -0.23760
H5B H -0.53820 1.06280 -0.18350
C8B C -0.4949(7) 1.3396(8) -0.1590(4)
H6B H -0.55550 1.36130 -0.18200
H7B H -0.51910 1.30970 -0.12310
H8B H -0.45060 1.40710 -0.15260
C9B C -0.3512(3) 1.2845(6) -0.2634(2)
H9B H -0.31790 1.35820 -0.25480
H10B H -0.29820 1.23050 -0.27690
H11B H -0.40500 1.29560 -0.29230
C10B C -0.2804(3) 0.9184(3) -0.04315(13)
C11B C -0.3047(3) 0.9334(3) 0.01452(13)
C12B C -0.3369(3) 0.8393(3) 0.04420(13)
H12B H -0.35380 0.84850 0.08250
C13B C -0.3456(6) 0.7322(7) 0.0207(3)
H13B H -0.36810 0.66920 0.04270
C14B C -0.3216(5) 0.7160(6) -0.0352(3)
H14B H -0.32800 0.64200 -0.05140
C15B C -0.2879(5) 0.8083(5) -0.0676(2)
C16B C -0.2994(5) 1.0510(5) 0.0409(2)
H15B H -0.25630 1.10170 0.01640
C17B C -0.2488(7) 1.0484(6) 0.0990(3)
H16B H -0.18410 1.00320 0.09770
H17B H -0.23250 1.12680 0.11090
H18B H -0.29750 1.01350 0.12550
C18B C -0.4083(6) 1.1015(6) 0.0450(3)
H19B H -0.45320 1.04970 0.06640
H20B H -0.40460 1.17610 0.06380
H21B H -0.43760 1.11160 0.00740
C19B C -0.2654(6) 0.7894(6) -0.1292(3)
H22B H -0.22560 0.85770 -0.14290
C20B C -0.1980(7) 0.6838(7) -0.1400(3)
H23B H -0.23830 0.61460 -0.13120
H24B H -0.17740 0.68200 -0.17930
H25B H -0.13520 0.68680 -0.11630
C21B C -0.3679(6) 0.7831(8) -0.1626(3)
H26B H -0.40910 0.71730 -0.14990
H27B H -0.40810 0.85370 -0.15700
H28B H -0.35200 0.77430 -0.20240
C22B C -0.0086(5) 1.1502(5) -0.1443(2)
C23B C 0.0371(5) 1.0867(5) -0.1877(2)
C24B C 0.1378(5) 1.1150(6) -0.2056(3)
H29B H 0.16940 1.07200 -0.23460
C25B C 0.1919(5) 1.2049(6) -0.1814(3)
H30B H 0.26000 1.22480 -0.19410
C26B C 0.1459(5) 1.2650(6) -0.1390(3)
H31B H 0.18420 1.32610 -0.12230
C27B C 0.0465(5) 1.2414(5) -0.1191(2)
C28B C -0.0239(5) 0.9919(5) -0.2171(3)
H32B H -0.08140 0.96710 -0.19160
C29B C 0.0426(6) 0.8863(6) -0.2303(3)
H33B H 0.07190 0.85510 -0.19560
H34B H -0.00140 0.82810 -0.24840
H35B H 0.09980 0.90800 -0.25540
C30B C -0.0752(6) 1.0397(6) -0.2707(3)
H36B H -0.11200 0.97790 -0.29030
H37B H -0.12530 1.10000 -0.26080
H38B H -0.02090 1.07180 -0.29490
C31B C -0.0022(5) 1.3114(5) -0.0721(2)
H39B H -0.05740 1.26290 -0.05440
C32B C 0.0768(6) 1.3432(6) -0.0267(3)
H40B H 0.12630 1.39990 -0.04130
H41B H 0.03980 1.37570 0.00540
H42B H 0.11520 1.27450 -0.01490
C33B C -0.0562(6) 1.4184(6) -0.0954(3)
H43B H -0.11040 1.39550 -0.12230
H44B H -0.08870 1.46110 -0.06470
H45B H -0.00440 1.46700 -0.11390
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.200 1_555 1_555
Ge1 C4 1.961 1_555 1_555
C1 C2 1.397 1_555 1_555
C2 C3 1.402 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.394 1_555 1_555
C5 C4 1.389 1_555 1_555
H2 C5 0.949 1_555 1_555
C6 C1 1.400 1_555 1_555
C7 Ge1 1.962 1_555 1_555
H3 C7 0.979 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.981 1_555 1_555
C8 Ge1 1.917 1_555 1_555
H6 C8 0.980 1_555 1_555
H7 C8 0.979 1_555 1_555
H8 C8 0.981 1_555 1_555
C9 Ge1 1.932 1_555 1_555
H9 C9 0.980 1_555 1_555
H10 C9 0.980 1_555 1_555
H11 C9 0.981 1_555 1_555
C10 C2 1.501 1_555 1_555
C11 C10 1.428 1_555 1_555
C12 C11 1.372 1_555 1_555
H12 C12 0.949 1_555 1_555
C13 C12 1.375 1_555 1_555
H13 C13 0.950 1_555 1_555
C14 C13 1.388 1_555 1_555
H14 C14 0.950 1_555 1_555
C15 C10 1.415 1_555 1_555
C16 C11 1.512 1_555 1_555
H15 C16 1.000 1_555 1_555
C17 C16 1.531 1_555 1_555
H16 C17 0.980 1_555 1_555
H17 C17 0.980 1_555 1_555
H18 C17 0.979 1_555 1_555
C18 C16 1.512 1_555 1_555
H19 C18 0.979 1_555 1_555
H20 C18 0.981 1_555 1_555
H21 C18 0.980 1_555 1_555
C19 C15 1.521 1_555 1_555
H22 C19 1.001 1_555 1_555
C20 C19 1.525 1_555 1_555
H23 C20 0.981 1_555 1_555
H24 C20 0.979 1_555 1_555
H25 C20 0.980 1_555 1_555
C21 C19 1.531 1_555 1_555
H26 C21 0.980 1_555 1_555
H27 C21 0.980 1_555 1_555
H28 C21 0.981 1_555 1_555
C22 C6 1.503 1_555 1_555
C23 C22 1.405 1_555 1_555
C24 C23 1.396 1_555 1_555
H29 C24 0.948 1_555 1_555
C25 C24 1.381 1_555 1_555
H30 C25 0.951 1_555 1_555
C26 C25 1.369 1_555 1_555
H31 C26 0.951 1_555 1_555
C27 C22 1.409 1_555 1_555
C28 C23 1.523 1_555 1_555
H32 C28 1.000 1_555 1_555
C29 C28 1.530 1_555 1_555
H33 C29 0.980 1_555 1_555
H34 C29 0.980 1_555 1_555
H35 C29 0.981 1_555 1_555
C30 C28 1.542 1_555 1_555
H36 C30 0.979 1_555 1_555
H37 C30 0.980 1_555 1_555
H38 C30 0.980 1_555 1_555
C31 C27 1.525 1_555 1_555
H39 C31 0.999 1_555 1_555
C32 C31 1.524 1_555 1_555
H40 C32 0.980 1_555 1_555
H41 C32 0.980 1_555 1_555
H42 C32 0.980 1_555 1_555
C33 C31 1.530 1_555 1_555
H43 C33 0.980 1_555 1_555
H44 C33 0.982 1_555 1_555
H45 C33 0.978 1_555 1_555
C34 H46 0.950 1_555 1_555
C35 C34 1.376 1_555 1_555
H47 C35 0.949 1_555 1_555
C36 C35 1.362 1_555 1_555
H48 C36 0.952 1_555 1_555
C37 C36 1.363 1_555 1_555
H49 C37 0.950 1_555 1_555
C38 C37 1.380 1_555 1_555
H50 C38 0.949 1_555 1_555
C39 C34 1.364 1_555 1_555
H51 C39 0.950 1_555 1_555
Sn1B Sn1 3.075 1_555 1_555
Ge1B C4B 1.961 1_555 1_555
C1B Sn1B 2.200 1_555 1_555
C2B C1B 1.397 1_555 1_555
C3B C2B 1.402 1_555 1_555
H1B C3B 0.950 1_555 1_555
C4B C3B 1.394 1_555 1_555
C5B C4B 1.389 1_555 1_555
H2B C5B 0.949 1_555 1_555
C6B C1B 1.400 1_555 1_555
C7B Ge1B 1.962 1_555 1_555
H3B C7B 0.979 1_555 1_555
H4B C7B 0.980 1_555 1_555
H5B C7B 0.981 1_555 1_555
C8B Ge1B 1.917 1_555 1_555
H6B C8B 0.980 1_555 1_555
H7B C8B 0.979 1_555 1_555
H8B C8B 0.981 1_555 1_555
C9B Ge1B 1.932 1_555 1_555
H9B C9B 0.980 1_555 1_555
H10B C9B 0.980 1_555 1_555
H11B C9B 0.981 1_555 1_555
C10B C2B 1.501 1_555 1_555
C11B C10B 1.428 1_555 1_555
C12B C11B 1.372 1_555 1_555
H12B C12B 0.949 1_555 1_555
C13B C12B 1.375 1_555 1_555
H13B C13B 0.950 1_555 1_555
C14B C13B 1.388 1_555 1_555
H14B C14B 0.950 1_555 1_555
C15B C10B 1.415 1_555 1_555
C16B C11B 1.512 1_555 1_555
H15B C16B 1.000 1_555 1_555
C17B C16B 1.531 1_555 1_555
H16B C17B 0.980 1_555 1_555
H17B C17B 0.980 1_555 1_555
H18B C17B 0.979 1_555 1_555
C18B C16B 1.512 1_555 1_555
H19B C18B 0.979 1_555 1_555
H20B C18B 0.981 1_555 1_555
H21B C18B 0.980 1_555 1_555
C19B C15B 1.521 1_555 1_555
H22B C19B 1.001 1_555 1_555
C20B C19B 1.525 1_555 1_555
H23B C20B 0.981 1_555 1_555
H24B C20B 0.979 1_555 1_555
H25B C20B 0.980 1_555 1_555
C21B C19B 1.531 1_555 1_555
H26B C21B 0.980 1_555 1_555
H27B C21B 0.980 1_555 1_555
H28B C21B 0.981 1_555 1_555
C22B C6B 1.503 1_555 1_555
C23B C22B 1.405 1_555 1_555
C24B C23B 1.396 1_555 1_555
H29B C24B 0.948 1_555 1_555
C25B C24B 1.381 1_555 1_555
H30B C25B 0.951 1_555 1_555
C26B C25B 1.369 1_555 1_555
H31B C26B 0.951 1_555 1_555
C27B C22B 1.409 1_555 1_555
C28B C23B 1.523 1_555 1_555
H32B C28B 1.000 1_555 1_555
C29B C28B 1.530 1_555 1_555
H33B C29B 0.980 1_555 1_555
H34B C29B 0.980 1_555 1_555
H35B C29B 0.981 1_555 1_555
C30B C28B 1.542 1_555 1_555
H36B C30B 0.979 1_555 1_555
H37B C30B 0.980 1_555 1_555
H38B C30B 0.980 1_555 1_555
C31B C27B 1.525 1_555 1_555
H39B C31B 0.999 1_555 1_555
C32B C31B 1.524 1_555 1_555
H40B C32B 0.980 1_555 1_555
H41B C32B 0.980 1_555 1_555
H42B C32B 0.980 1_555 1_555
C33B C31B 1.530 1_555 1_555
H43B C33B 0.980 1_555 1_555
H44B C33B 0.982 1_555 1_555
H45B C33B 0.978 1_555 1_555
C5 C6 1.408 1_555 1_555
C14 C15 1.396 1_555 1_555
C26 C27 1.384 1_555 1_555
C38 C39 1.388 1_555 1_555
C5B C6B 1.408 1_555 1_555
C14B C15B 1.396 1_555 1_555
C26B C27B 1.384 1_555 1_555
#END

data_CSD_CIF_FABKIE
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABKIE
_database_code_depnum_ccdc_archive 'CCDC 771270'
_chemical_formula_sum 'C80 H106 Si2 Sn2'
_chemical_formula_moiety
;
C66 H90 Si2 Sn2,2(C7 H8)
;
_journal_coden_Cambridge 1475
_journal_volume 1
_journal_year 2010
_journal_page_first 461
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"Yang Peng"
"R.C.Fischer"
"W.A.Merrill"
"J.Fischer"
"Lihung Pu"
"B.D.Ellis"
"J.C.Fettinger"
"R.H.Herber"
"P.P.Power"
_chemical_name_systematic
;
(1λ²,2λ²-Distannane-1,2-diylbis(2,2'',6,6''-tetraisopropyl-1,1':3',1''-t
erphenyl-2',5'-diyl))bis(trimethylsilane) toluene solvate
;
_cell_volume   3616.308
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.25
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 90
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.024
_refine_ls_wR_factor_gt 0.024
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 12.7007(4)
_cell_length_b 11.7079(4)
_cell_length_c 24.3198(8)
_cell_angle_alpha 90
_cell_angle_beta 90.138(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Si 1.20
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.023124(7) 1.071707(7) 0.948900(3)
Si1 Si 0.40785(3) 0.79793(3) 0.798207(14)
C1 C 0.14409(9) 0.96205(10) 0.91074(5)
C2 C 0.11799(9) 0.88103(9) 0.87017(4)
C3 C 0.19689(9) 0.82889(10) 0.83883(5)
H1 H 0.1768(12) 0.7755(13) 0.8114(6)
C4 C 0.30348(9) 0.85544(10) 0.84552(5)
C5 C 0.32852(9) 0.9364(1) 0.88633(5)
H2 H 0.3995(13) 0.9612(14) 0.8913(6)
C6 C 0.25084(9) 0.98958(9) 0.91797(4)
C7 C 0.00523(9) 0.85707(10) 0.85597(4)
C8 C -0.04938(9) 0.76655(10) 0.88169(5)
C9 C -0.15054(10) 0.73912(11) 0.86313(5)
H3 H -0.1892(13) 0.6769(15) 0.8791(7)
C10 C -0.19659(10) 0.80076(12) 0.82089(5)
H4 H -0.2632(15) 0.7785(16) 0.8097(7)
C11 C -0.14381(10) 0.89178(12) 0.79696(5)
H5 H -0.1797(14) 0.9345(13) 0.7697(7)
C12 C -0.04254(10) 0.92154(10) 0.81381(5)
C13 C 0.00235(10) 0.69765(10) 0.92726(5)
C14 C -0.07533(12) 0.66232(13) 0.97252(6)
H6 H -0.1176(14) 0.7243(16) 0.9849(7)
H7 H -0.0375(13) 0.6296(15) 1.0025(7)
H8 H -0.1278(16) 0.6051(18) 0.9593(8)
C15 C 0.05722(12) 0.59158(12) 0.90393(6)
H9 H 0.0917(14) 0.5488(15) 0.9332(7)
H10 H 0.1119(14) 0.6111(16) 0.8761(7)
H11 H 0.0033(16) 0.5407(17) 0.8873(8)
C16 C 0.01634(10) 1.01823(11) 0.78512(5)
H12 H 0.0539(12) 0.7468(13) 0.9433(6)
C17 C -0.05100(13) 1.12422(13) 0.77571(7)
H13 H -0.1075(17) 1.1057(18) 0.7522(8)
H14 H -0.0091(15) 1.1841(17) 0.7608(8)
H15 H -0.0808(16) 1.1504(18) 0.8088(8)
C18 C 0.06164(13) 0.97539(14) 0.73029(6)
H16 H 0.1123(19) 0.9116(19) 0.7363(9)
H17 H 0.0997(16) 1.0345(19) 0.7111(8)
H18 H 0.0034(18) 0.9475(17) 0.7056(9)
C19 C 0.28077(9) 1.08627(10) 0.95543(5)
H19 H 0.0730(13) 1.0410(14) 0.8068(7)
C20 C 0.28957(9) 1.19717(10) 0.93275(5)
C21 C 0.32367(10) 1.28635(11) 0.96632(5)
H20 H 0.3279(13) 1.3602(15) 0.9520(7)
C22 C 0.34778(10) 1.26766(11) 1.02121(5)
H21 H 0.3673(14) 1.3285(16) 1.0423(7)
C23 C 0.33686(10) 1.15941(11) 1.04353(5)
H22 H 0.3518(12) 1.1464(13) 1.0814(6)
C24 C 0.30373(9) 1.06717(9) 1.01141(5)
C25 C 0.26611(11) 1.22015(11) 0.87236(5)
H23 H 0.2289(13) 1.1567(15) 0.8582(7)
C26 C 0.36865(14) 1.22951(16) 0.83951(7)
H24 H 0.4070(16) 1.2961(19) 0.8526(8)
H25 H 0.3560(16) 1.2418(18) 0.8002(9)
H26 H 0.4116(16) 1.1678(18) 0.8439(8)
C27 C 0.19696(15) 1.32578(14) 0.86390(7)
H27 H 0.1304(17) 1.3207(18) 0.8860(9)
H28 H 0.1785(16) 1.3345(18) 0.8260(8)
H29 H 0.2372(17) 1.3960(19) 0.8741(8)
C28 C 0.2999(1) 0.94833(10) 1.03655(5)
C29 C 0.25404(17) 0.94813(14) 1.09469(6)
H30 H 0.3051(18) 0.982(2) 1.1191(9)
H31 H 0.2409(16) 0.8702(19) 1.1059(8)
H32 H 0.1868(19) 0.989(2) 1.0974(9)
C30 C 0.41027(13) 0.89629(14) 1.03706(8)
H33 H 0.4584(18) 0.9430(18) 1.0586(9)
H34 H 0.4410(18) 0.887(2) 1.0004(10)
H35 H 0.4080(16) 0.8262(19) 1.0540(8)
C31 C 0.34663(12) 0.71627(14) 0.74057(6)
H36 H 0.2587(12) 0.9005(13) 1.0129(6)
H37 H 0.3999(18) 0.7016(19) 0.7142(9)
H38 H 0.2952(16) 0.7584(18) 0.7243(8)
H39 H 0.3156(16) 0.6455(19) 0.7555(8)
C32 C 0.48532(15) 0.92193(13) 0.77166(8)
H40 H 0.5172(18) 0.9591(19) 0.8018(9)
H41 H 0.4394(18) 0.979(2) 0.7532(9)
H42 H 0.5374(19) 0.898(2) 0.7473(10)
C33 C 0.49725(11) 0.69846(13) 0.83560(6)
H43 H 0.5535(16) 0.6693(17) 0.8121(8)
H44 H 0.4568(17) 0.6349(19) 0.8492(8)
H45 H 0.5252(18) 0.732(2) 0.8674(9)
C34 C 0.69055(12) 0.37769(12) 0.98128(6)
C35 C 0.78736(13) 0.35825(14) 0.95649(7)
H46 H 0.8406(15) 0.3262(17) 0.9766(8)
C36 C 0.80364(15) 0.38281(16) 0.90116(7)
H47 H 0.8703(17) 0.3693(18) 0.8853(8)
C37 C 0.72311(18) 0.42618(14) 0.87009(7)
H48 H 0.738(2) 0.440(2) 0.8339(11)
C38 C 0.62590(17) 0.44416(13) 0.89369(7)
H49 H 0.5686(18) 0.475(2) 0.8707(9)
C39 C 0.60907(14) 0.42035(12) 0.94887(7)
H50 H 0.5443(18) 0.4302(17) 0.9649(9)
C40 C 0.67197(19) 0.35039(18) 1.04091(7)
H51 H 0.719(2) 0.296(3) 1.0546(12)
H52 H 0.603(2) 0.328(3) 1.0479(11)
H53 H 0.688(2) 0.412(2) 1.0672(12)
Sn1B Sn -0.023124(7) 0.928293(7) 1.051100(3)
Si1B Si -0.40785(3) 1.20207(3) 1.201793(14)
C1B C -0.14409(9) 1.03795(10) 1.08926(5)
C2B C -0.11799(9) 1.11897(9) 1.12983(4)
C3B C -0.19689(9) 1.17111(10) 1.16117(5)
H1B H -0.1768(12) 1.2245(13) 1.1886(6)
C4B C -0.30348(9) 1.14456(10) 1.15448(5)
C5B C -0.32852(9) 1.0636(1) 1.11367(5)
H2B H -0.3995(13) 1.0388(14) 1.1087(6)
C6B C -0.25084(9) 1.01042(9) 1.08203(4)
C7B C -0.00523(9) 1.14293(10) 1.14403(4)
C8B C 0.04938(9) 1.23345(10) 1.11831(5)
C9B C 0.15054(10) 1.26088(11) 1.13687(5)
H3B H 0.1892(13) 1.3231(15) 1.1209(7)
C10B C 0.19659(10) 1.19924(12) 1.17911(5)
H4B H 0.2632(15) 1.2215(16) 1.1903(7)
C11B C 0.14381(10) 1.10822(12) 1.20304(5)
H5B H 0.1797(14) 1.0655(13) 1.2303(7)
C12B C 0.04254(10) 1.07846(10) 1.18619(5)
C13B C -0.00235(10) 1.30235(10) 1.07274(5)
C14B C 0.07533(12) 1.33768(13) 1.02748(6)
H6B H 0.1176(14) 1.2757(16) 1.0151(7)
H7B H 0.0375(13) 1.3704(15) 0.9975(7)
H8B H 0.1278(16) 1.3949(18) 1.0407(8)
C15B C -0.05722(12) 1.40842(12) 1.09607(6)
H9B H -0.0917(14) 1.4512(15) 1.0668(7)
H10B H -0.1119(14) 1.3889(16) 1.1239(7)
H11B H -0.0033(16) 1.4593(17) 1.1127(8)
C16B C -0.01634(10) 0.98177(11) 1.21488(5)
H12B H -0.0539(12) 1.2532(13) 1.0567(6)
C17B C 0.05100(13) 0.87578(13) 1.22429(7)
H13B H 0.1075(17) 0.8943(18) 1.2478(8)
H14B H 0.0091(15) 0.8159(17) 1.2392(8)
H15B H 0.0808(16) 0.8496(18) 1.1912(8)
C18B C -0.06164(13) 1.02461(14) 1.26971(6)
H16B H -0.1123(19) 1.0884(19) 1.2637(9)
H17B H -0.0997(16) 0.9655(19) 1.2889(8)
H18B H -0.0034(18) 1.0525(17) 1.2944(9)
C19B C -0.28077(9) 0.91373(10) 1.04457(5)
H19B H -0.0730(13) 0.9590(14) 1.1932(7)
C20B C -0.28957(9) 0.80283(10) 1.06725(5)
C21B C -0.32367(10) 0.71365(11) 1.03368(5)
H20B H -0.3279(13) 0.6398(15) 1.0480(7)
C22B C -0.34778(10) 0.73234(11) 0.97879(5)
H21B H -0.3673(14) 0.6715(16) 0.9577(7)
C23B C -0.33686(10) 0.84059(11) 0.95647(5)
H22B H -0.3518(12) 0.8536(13) 0.9186(6)
C24B C -0.30373(9) 0.93283(9) 0.98859(5)
C25B C -0.26611(11) 0.77985(11) 1.12764(5)
H23B H -0.2289(13) 0.8433(15) 1.1418(7)
C26B C -0.36865(14) 0.77049(16) 1.16049(7)
H24B H -0.4070(16) 0.7039(19) 1.1474(8)
H25B H -0.3560(16) 0.7582(18) 1.1998(9)
H26B H -0.4116(16) 0.8322(18) 1.1561(8)
C27B C -0.19696(15) 0.67422(14) 1.13610(7)
H27B H -0.1304(17) 0.6793(18) 1.1140(9)
H28B H -0.1785(16) 0.6655(18) 1.1740(8)
H29B H -0.2372(17) 0.6040(19) 1.1259(8)
C28B C -0.2999(1) 1.05167(10) 0.96345(5)
C29B C -0.25404(17) 1.05187(14) 0.90531(6)
H30B H -0.3051(18) 1.018(2) 0.8809(9)
H31B H -0.2409(16) 1.1298(19) 0.8941(8)
H32B H -0.1868(19) 1.011(2) 0.9026(9)
C30B C -0.41027(13) 1.10371(14) 0.96294(8)
H33B H -0.4584(18) 1.0570(18) 0.9414(9)
H34B H -0.4410(18) 1.113(2) 0.9996(10)
H35B H -0.4080(16) 1.1738(19) 0.9460(8)
C31B C -0.34663(12) 1.28373(14) 1.25943(6)
H36B H -0.2587(12) 1.0995(13) 0.9871(6)
H37B H -0.3999(18) 1.2984(19) 1.2858(9)
H38B H -0.2952(16) 1.2416(18) 1.2757(8)
H39B H -0.3156(16) 1.3545(19) 1.2445(8)
C32B C -0.48532(15) 1.07807(13) 1.22834(8)
H40B H -0.5172(18) 1.0409(19) 1.1982(9)
H41B H -0.4394(18) 1.021(2) 1.2468(9)
H42B H -0.5374(19) 1.102(2) 1.2527(10)
C33B C -0.49725(11) 1.30154(13) 1.16440(6)
H43B H -0.5535(16) 1.3307(17) 1.1879(8)
H44B H -0.4568(17) 1.3651(19) 1.1508(8)
H45B H -0.5252(18) 1.268(2) 1.1326(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.208 1_555 1_555
Si1 C4 1.882 1_555 1_555
C1 C2 1.408 1_555 1_555
C2 C3 1.401 1_555 1_555
C3 H1 0.949 1_555 1_555
C4 C3 1.398 1_555 1_555
C5 C4 1.408 1_555 1_555
H2 C5 0.955 1_555 1_555
C6 C1 1.404 1_555 1_555
C7 C2 1.499 1_555 1_555
C8 C7 1.413 1_555 1_555
C9 C8 1.398 1_555 1_555
H3 C9 0.961 1_555 1_555
C10 C9 1.384 1_555 1_555
H4 C10 0.926 1_555 1_555
C11 C10 1.388 1_555 1_555
H5 C11 0.947 1_555 1_555
C12 C7 1.409 1_555 1_555
C13 C8 1.519 1_555 1_555
C14 C13 1.537 1_555 1_555
H6 C14 0.952 1_555 1_555
H7 C14 0.953 1_555 1_555
H8 C14 0.998 1_555 1_555
C15 C13 1.534 1_555 1_555
H9 C15 0.974 1_555 1_555
H10 C15 0.997 1_555 1_555
H11 C15 0.993 1_555 1_555
C16 C12 1.526 1_555 1_555
H12 C13 0.954 1_555 1_555
C17 C16 1.524 1_555 1_555
H13 C17 0.942 1_555 1_555
H14 C17 0.952 1_555 1_555
H15 C17 0.941 1_555 1_555
C18 C16 1.538 1_555 1_555
H16 C18 0.996 1_555 1_555
H17 C18 0.965 1_555 1_555
H18 C18 1.006 1_555 1_555
C19 C6 1.501 1_555 1_555
H19 C16 0.930 1_555 1_555
C20 C19 1.415 1_555 1_555
C21 C20 1.394 1_555 1_555
H20 C21 0.934 1_555 1_555
C22 C21 1.386 1_555 1_555
H21 C22 0.912 1_555 1_555
C23 C22 1.386 1_555 1_555
H22 C23 0.952 1_555 1_555
C24 C19 1.409 1_555 1_555
C25 C20 1.522 1_555 1_555
H23 C25 0.945 1_555 1_555
C26 C25 1.533 1_555 1_555
H24 C26 0.972 1_555 1_555
H25 C26 0.980 1_555 1_555
H26 C26 0.911 1_555 1_555
C27 C25 1.530 1_555 1_555
H27 C27 1.005 1_555 1_555
H28 C27 0.956 1_555 1_555
H29 C27 0.999 1_555 1_555
C28 C24 1.521 1_555 1_555
C29 C28 1.531 1_555 1_555
H30 C29 0.964 1_555 1_555
H31 C29 0.967 1_555 1_555
H32 C29 0.981 1_555 1_555
C30 C28 1.528 1_555 1_555
H33 C30 0.972 1_555 1_555
H34 C30 0.980 1_555 1_555
H35 C30 0.919 1_555 1_555
C31 Si1 1.865 1_555 1_555
H36 C28 0.957 1_555 1_555
H37 C31 0.949 1_555 1_555
H38 C31 0.908 1_555 1_555
H39 C31 0.987 1_555 1_555
C32 Si1 1.870 1_555 1_555
H40 C32 0.943 1_555 1_555
H41 C32 0.993 1_555 1_555
H42 C32 0.932 1_555 1_555
C33 Si1 1.862 1_555 1_555
H43 C33 0.978 1_555 1_555
H44 C33 0.963 1_555 1_555
H45 C33 0.936 1_555 1_555
C34 C35 1.389 1_555 1_555
C35 H46 0.914 1_555 1_555
C36 C35 1.392 1_555 1_555
H47 C36 0.945 1_555 1_555
C37 C36 1.368 1_555 1_555
H48 C37 0.915 1_555 1_555
C38 C37 1.379 1_555 1_555
H49 C38 0.985 1_555 1_555
C39 C34 1.392 1_555 1_555
H50 C39 0.918 1_555 1_555
C40 C34 1.504 1_555 1_555
H51 C40 0.934 1_555 1_555
H52 C40 0.930 1_555 1_555
H53 C40 0.985 1_555 1_555
Sn1B Sn1 3.058 1_555 1_555
Si1B C4B 1.882 1_555 1_555
C1B Sn1B 2.208 1_555 1_555
C2B C1B 1.408 1_555 1_555
C3B C2B 1.401 1_555 1_555
H1B C3B 0.949 1_555 1_555
C4B C3B 1.398 1_555 1_555
C5B C4B 1.408 1_555 1_555
H2B C5B 0.955 1_555 1_555
C6B C1B 1.404 1_555 1_555
C7B C2B 1.499 1_555 1_555
C8B C7B 1.413 1_555 1_555
C9B C8B 1.398 1_555 1_555
H3B C9B 0.961 1_555 1_555
C10B C9B 1.384 1_555 1_555
H4B C10B 0.926 1_555 1_555
C11B C10B 1.388 1_555 1_555
H5B C11B 0.947 1_555 1_555
C12B C7B 1.409 1_555 1_555
C13B C8B 1.519 1_555 1_555
C14B C13B 1.537 1_555 1_555
H6B C14B 0.952 1_555 1_555
H7B C14B 0.953 1_555 1_555
H8B C14B 0.998 1_555 1_555
C15B C13B 1.534 1_555 1_555
H9B C15B 0.974 1_555 1_555
H10B C15B 0.997 1_555 1_555
H11B C15B 0.993 1_555 1_555
C16B C12B 1.526 1_555 1_555
H12B C13B 0.954 1_555 1_555
C17B C16B 1.524 1_555 1_555
H13B C17B 0.942 1_555 1_555
H14B C17B 0.952 1_555 1_555
H15B C17B 0.941 1_555 1_555
C18B C16B 1.538 1_555 1_555
H16B C18B 0.996 1_555 1_555
H17B C18B 0.965 1_555 1_555
H18B C18B 1.006 1_555 1_555
C19B C6B 1.501 1_555 1_555
H19B C16B 0.930 1_555 1_555
C20B C19B 1.415 1_555 1_555
C21B C20B 1.394 1_555 1_555
H20B C21B 0.934 1_555 1_555
C22B C21B 1.386 1_555 1_555
H21B C22B 0.912 1_555 1_555
C23B C22B 1.386 1_555 1_555
H22B C23B 0.952 1_555 1_555
C24B C19B 1.409 1_555 1_555
C25B C20B 1.522 1_555 1_555
H23B C25B 0.945 1_555 1_555
C26B C25B 1.533 1_555 1_555
H24B C26B 0.972 1_555 1_555
H25B C26B 0.980 1_555 1_555
H26B C26B 0.911 1_555 1_555
C27B C25B 1.530 1_555 1_555
H27B C27B 1.005 1_555 1_555
H28B C27B 0.956 1_555 1_555
H29B C27B 0.999 1_555 1_555
C28B C24B 1.521 1_555 1_555
C29B C28B 1.531 1_555 1_555
H30B C29B 0.964 1_555 1_555
H31B C29B 0.967 1_555 1_555
H32B C29B 0.981 1_555 1_555
C30B C28B 1.528 1_555 1_555
H33B C30B 0.972 1_555 1_555
H34B C30B 0.980 1_555 1_555
H35B C30B 0.919 1_555 1_555
C31B Si1B 1.865 1_555 1_555
H36B C28B 0.957 1_555 1_555
H37B C31B 0.949 1_555 1_555
H38B C31B 0.908 1_555 1_555
H39B C31B 0.987 1_555 1_555
C32B Si1B 1.870 1_555 1_555
H40B C32B 0.943 1_555 1_555
H41B C32B 0.993 1_555 1_555
H42B C32B 0.932 1_555 1_555
C33B Si1B 1.862 1_555 1_555
H43B C33B 0.978 1_555 1_555
H44B C33B 0.963 1_555 1_555
H45B C33B 0.936 1_555 1_555
C5 C6 1.399 1_555 1_555
C11 C12 1.393 1_555 1_555
C23 C24 1.397 1_555 1_555
C38 C39 1.388 1_555 1_555
C5B C6B 1.399 1_555 1_555
C11B C12B 1.393 1_555 1_555
C23B C24B 1.397 1_555 1_555
#END

data_CSD_CIF_FABKOK
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABKOK
_database_code_depnum_ccdc_archive 'CCDC 771271'
_chemical_formula_sum 'C76 H94 O2 Sn2'
_chemical_formula_moiety
;
C62 H78 O2 Sn2,2(C7 H8)
;
_journal_coden_Cambridge 1475
_journal_volume 1
_journal_year 2010
_journal_page_first 461
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"Yang Peng"
"R.C.Fischer"
"W.A.Merrill"
"J.Fischer"
"Lihung Pu"
"B.D.Ellis"
"J.C.Fettinger"
"R.H.Herber"
"P.P.Power"
_chemical_name_systematic
;
1,2-bis(2,2'',6,6''-tetraisopropyl-5'-methoxy-1,1':3',1''-terphenyl-2'-yl)-1λ
²,2λ²-distannane toluene solvate
;
_cell_volume   1666.457
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.272
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 90
_diffrn_special_details
;
twin

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0623
_refine_ls_wR_factor_gt 0.0623
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.851(2)
_cell_length_b 12.507(2)
_cell_length_c 13.880(3)
_cell_angle_alpha 96.444(3)
_cell_angle_beta 97.785(3)
_cell_angle_gamma 114.634(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.94861(6) 0.89425(5) 0.94080(4)
O1 O 0.9131(6) 0.8097(5) 0.4770(4)
C1 C 0.9382(7) 0.8694(7) 0.7825(5)
C2 C 0.9908(7) 0.9650(7) 0.7304(6)
C3 C 0.9799(7) 0.9396(7) 0.6287(6)
H1 H 1.01550 1.00360 0.59390
C4 C 0.9177(7) 0.8219(7) 0.5768(5)
C5 C 0.8659(8) 0.7275(7) 0.6273(6)
H2 H 0.82350 0.64690 0.59270
C6 C 0.8772(7) 0.7528(7) 0.7291(6)
C7 C 0.8571(9) 0.6916(8) 0.4212(6)
H3 H 0.91510 0.65270 0.44300
H4 H 0.85470 0.69490 0.35080
H5 H 0.76300 0.64560 0.43120
C8 C 0.8190(7) 0.6481(6) 0.7824(5)
C9 C 0.6823(8) 0.6064(7) 0.7950(6)
C10 C 0.6305(9) 0.5088(8) 0.8452(6)
H6 H 0.53830 0.48000 0.85560
C11 C 0.7120(9) 0.4551(6) 0.8790(6)
H7 H 0.67500 0.38820 0.91050
C12 C 0.8466(9) 0.4988(7) 0.8668(7)
H8 H 0.90230 0.46200 0.89110
C13 C 0.9039(8) 0.5962(7) 0.8197(6)
C14 C 0.5859(8) 0.6605(7) 0.7569(6)
H9 H 0.64040 0.72980 0.72660
C15 C 0.5325(10) 0.7068(9) 0.8388(7)
H10 H 0.46770 0.63920 0.86350
H11 H 0.48480 0.75250 0.81330
H12 H 0.61020 0.75890 0.89290
C16 C 0.4664(9) 0.5687(8) 0.6759(7)
H13 H 0.50360 0.54270 0.62220
H14 H 0.40770 0.60510 0.65000
H15 H 0.41150 0.49940 0.70360
C17 C 1.0536(8) 0.6425(7) 0.8078(6)
H16 H 1.07990 0.72050 0.78470
C18 C 1.0667(11) 0.5546(9) 0.7277(7)
H17 H 1.16460 0.58000 0.72530
H18 H 1.01630 0.55360 0.66320
H19 H 1.02770 0.47400 0.74340
C19 C 1.1532(9) 0.6645(10) 0.9044(7)
H20 H 1.13690 0.71400 0.95630
H21 H 1.24870 0.70590 0.89530
H22 H 1.13820 0.58760 0.92370
C20 C 1.0606(8) 1.0920(7) 0.7864(6)
C21 C 1.2014(8) 1.1459(7) 0.8245(6)
C22 C 1.2620(9) 1.2641(7) 0.8780(6)
H23 H 1.35830 1.30240 0.90600
C23 C 1.1816(10) 1.3256(7) 0.8903(6)
H24 H 1.22390 1.40630 0.92470
C24 C 1.0428(9) 1.2702(7) 0.8531(6)
H25 H 0.98900 1.31230 0.86400
C25 C 0.9774(8) 1.1531(7) 0.7992(6)
C26 C 1.2935(8) 1.0845(8) 0.8079(6)
H26 H 1.23060 0.99780 0.78190
C27 C 1.3715(9) 1.1314(9) 0.7272(7)
H27 H 1.30540 1.12070 0.66720
H28 H 1.42520 1.08720 0.71300
H29 H 1.43420 1.21670 0.74950
C28 C 1.3882(9) 1.0905(9) 0.9015(7)
H30 H 1.45960 1.17300 0.92500
H31 H 1.43210 1.03770 0.88750
H32 H 1.33390 1.06470 0.95270
C29 C 0.8240(8) 1.0960(7) 0.7527(6)
H33 H 0.79290 1.00780 0.73380
C30 C 0.7995(10) 1.1422(9) 0.6591(7)
H34 H 0.83930 1.22980 0.67420
H35 H 0.69980 1.10930 0.63310
H36 H 0.84360 1.11750 0.60970
C31 C 0.7388(9) 1.1151(10) 0.8242(7)
H37 H 0.75410 1.08240 0.88320
H38 H 0.64050 1.07430 0.79250
H39 H 0.76650 1.20100 0.84340
C32 C 0.3303(9) 0.7724(7) 0.5600(6)
C33 C 0.2716(9) 0.6739(7) 0.4843(7)
H40 H 0.17400 0.62710 0.46940
C34 C 0.3541(13) 0.6422(9) 0.4292(7)
H41 H 0.31250 0.57550 0.37600
C35 C 0.4937(12) 0.7068(10) 0.4517(9)
H42 H 0.54940 0.68420 0.41480
C36 C 0.5558(10) 0.8054(10) 0.5280(8)
H43 H 0.65350 0.85110 0.54290
C37 C 0.4723(9) 0.8371(8) 0.5832(7)
H44 H 0.51410 0.90350 0.63670
C38 C 0.2412(10) 0.8109(10) 0.6153(8)
H45 H 0.29900 0.86970 0.67510
H46 H 0.17090 0.74100 0.63390
H47 H 0.19570 0.84700 0.57300
Sn1A Sn 1.05139(6) 1.10575(5) 1.05920(4)
O1A O 1.0869(6) 1.1903(5) 1.5230(4)
C1A C 1.0618(7) 1.1306(7) 1.2175(5)
C2A C 1.0092(7) 1.0350(7) 1.2696(6)
C3A C 1.0201(7) 1.0604(7) 1.3713(6)
H1A H 0.98450 0.99640 1.40610
C4A C 1.0823(7) 1.1781(7) 1.4232(5)
C5A C 1.1341(8) 1.2725(7) 1.3727(6)
H2A H 1.17650 1.35310 1.40730
C6A C 1.1228(7) 1.2472(7) 1.2709(6)
C7A C 1.1429(9) 1.3084(8) 1.5788(6)
H3A H 1.08490 1.34730 1.55700
H4A H 1.14530 1.30510 1.64920
H5A H 1.23700 1.35440 1.56880
C8A C 1.1810(7) 1.3519(6) 1.2176(5)
C9A C 1.3177(8) 1.3936(7) 1.2050(6)
C10A C 1.3695(9) 1.4912(8) 1.1548(6)
H6A H 1.46170 1.52000 1.14440
C11A C 1.2880(9) 1.5449(6) 1.1210(6)
H7A H 1.32500 1.61180 1.08950
C12A C 1.1534(9) 1.5012(7) 1.1332(7)
H8A H 1.09770 1.53800 1.10890
C13A C 1.0961(8) 1.4038(7) 1.1803(6)
C14A C 1.4141(8) 1.3395(7) 1.2431(6)
H9A H 1.35960 1.27020 1.27340
C15A C 1.4675(10) 1.2932(9) 1.1612(7)
H10A H 1.53230 1.36080 1.13650
H11A H 1.51520 1.24750 1.18670
H12A H 1.38980 1.24110 1.10710
C16A C 1.5336(9) 1.4313(8) 1.3241(7)
H13A H 1.49640 1.45730 1.37780
H14A H 1.59230 1.39490 1.35000
H15A H 1.58850 1.50060 1.29640
C17A C 0.9464(8) 1.3575(7) 1.1922(6)
H16A H 0.92010 1.27950 1.21530
C18A C 0.9333(11) 1.4454(9) 1.2723(7)
H17A H 0.83540 1.42000 1.27470
H18A H 0.98370 1.44640 1.33680
H19A H 0.97230 1.52600 1.25660
C19A C 0.8468(9) 1.3355(10) 1.0956(7)
H20A H 0.86310 1.28600 1.04370
H21A H 0.75130 1.29410 1.10470
H22A H 0.86180 1.41240 1.07630
C20A C 0.9394(8) 0.9080(7) 1.2136(6)
C21A C 0.7986(8) 0.8541(7) 1.1755(6)
C22A C 0.7380(9) 0.7359(7) 1.1220(6)
H23A H 0.64170 0.69760 1.09400
C23A C 0.8184(10) 0.6744(7) 1.1097(6)
H24A H 0.77610 0.59370 1.07530
C24A C 0.9572(9) 0.7298(7) 1.1469(6)
H25A H 1.01100 0.68770 1.13600
C25A C 1.0226(8) 0.8469(7) 1.2008(6)
C26A C 0.7065(8) 0.9155(8) 1.1921(6)
H26A H 0.76940 1.00220 1.21810
C27A C 0.6285(9) 0.8686(9) 1.2728(7)
H27A H 0.69460 0.87930 1.33280
H28A H 0.57480 0.91280 1.28700
H29A H 0.56580 0.78330 1.25050
C28A C 0.6118(9) 0.9095(9) 1.0985(7)
H30A H 0.54040 0.82700 1.07500
H31A H 0.56790 0.96230 1.11250
H32A H 0.66610 0.93530 1.04730
C29A C 1.1760(8) 0.9040(7) 1.2473(6)
H33A H 1.20710 0.99220 1.26620
C30A C 1.2005(10) 0.8578(9) 1.3409(7)
H34A H 1.16070 0.77020 1.32580
H35A H 1.30020 0.89070 1.36690
H36A H 1.15640 0.88250 1.39030
C31A C 1.2612(9) 0.8849(10) 1.1758(7)
H37A H 1.24590 0.91760 1.11680
H38A H 1.35950 0.92570 1.20750
H39A H 1.23350 0.79900 1.15660
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.165 1_555 1_555
O1 C4 1.368 1_555 1_555
C1 C2 1.420 1_555 1_555
C2 C3 1.389 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.394 1_555 1_555
C5 C4 1.393 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.391 1_555 1_555
C7 O1 1.421 1_555 1_555
H3 C7 0.980 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.980 1_555 1_555
C8 C6 1.522 1_555 1_555
C9 C8 1.396 1_555 1_555
C10 C9 1.420 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 C10 1.381 1_555 1_555
H7 C11 0.950 1_555 1_555
C12 C11 1.372 1_555 1_555
H8 C12 0.950 1_555 1_555
C13 C8 1.408 1_555 1_555
C14 C9 1.534 1_555 1_555
H9 C14 1.000 1_555 1_555
C15 C14 1.508 1_555 1_555
H10 C15 0.981 1_555 1_555
H11 C15 0.981 1_555 1_555
H12 C15 0.980 1_555 1_555
C16 C14 1.529 1_555 1_555
H13 C16 0.980 1_555 1_555
H14 C16 0.979 1_555 1_555
H15 C16 0.980 1_555 1_555
C17 C13 1.520 1_555 1_555
H16 C17 0.999 1_555 1_555
C18 C17 1.537 1_555 1_555
H17 C18 0.980 1_555 1_555
H18 C18 0.980 1_555 1_555
H19 C18 0.981 1_555 1_555
C19 C17 1.523 1_555 1_555
H20 C19 0.979 1_555 1_555
H21 C19 0.980 1_555 1_555
H22 C19 0.981 1_555 1_555
C20 C2 1.504 1_555 1_555
C21 C20 1.382 1_555 1_555
C22 C21 1.407 1_555 1_555
H23 C22 0.950 1_555 1_555
C23 C22 1.397 1_555 1_555
H24 C23 0.951 1_555 1_555
C24 C23 1.362 1_555 1_555
H25 C24 0.950 1_555 1_555
C25 C20 1.421 1_555 1_555
C26 C21 1.518 1_555 1_555
H26 C26 1.000 1_555 1_555
C27 C26 1.518 1_555 1_555
H27 C27 0.979 1_555 1_555
H28 C27 0.979 1_555 1_555
H29 C27 0.980 1_555 1_555
C28 C26 1.517 1_555 1_555
H30 C28 0.980 1_555 1_555
H31 C28 0.979 1_555 1_555
H32 C28 0.981 1_555 1_555
C29 C25 1.520 1_555 1_555
H33 C29 1.000 1_555 1_555
C30 C29 1.515 1_555 1_555
H34 C30 0.980 1_555 1_555
H35 C30 0.980 1_555 1_555
H36 C30 0.979 1_555 1_555
C31 C29 1.509 1_555 1_555
H37 C31 0.980 1_555 1_555
H38 C31 0.980 1_555 1_555
H39 C31 0.980 1_555 1_555
C32 C33 1.379 1_555 1_555
C33 H40 0.951 1_555 1_555
C34 C33 1.399 1_555 1_555
H41 C34 0.950 1_555 1_555
C35 C34 1.356 1_555 1_555
H42 C35 0.949 1_555 1_555
C36 C35 1.385 1_555 1_555
H43 C36 0.950 1_555 1_555
C37 C32 1.379 1_555 1_555
H44 C37 0.950 1_555 1_555
C38 C32 1.504 1_555 1_555
H45 C38 0.980 1_555 1_555
H46 C38 0.980 1_555 1_555
H47 C38 0.979 1_555 1_555
Sn1A Sn1 2.648 1_555 1_555
O1A C4A 1.368 1_555 1_555
C1A Sn1A 2.165 1_555 1_555
C2A C1A 1.420 1_555 1_555
C3A C2A 1.389 1_555 1_555
H1A C3A 0.950 1_555 1_555
C4A C3A 1.394 1_555 1_555
C5A C4A 1.393 1_555 1_555
H2A C5A 0.950 1_555 1_555
C6A C1A 1.391 1_555 1_555
C7A O1A 1.421 1_555 1_555
H3A C7A 0.980 1_555 1_555
H4A C7A 0.980 1_555 1_555
H5A C7A 0.980 1_555 1_555
C8A C6A 1.522 1_555 1_555
C9A C8A 1.396 1_555 1_555
C10A C9A 1.420 1_555 1_555
H6A C10A 0.950 1_555 1_555
C11A C10A 1.381 1_555 1_555
H7A C11A 0.950 1_555 1_555
C12A C11A 1.372 1_555 1_555
H8A C12A 0.950 1_555 1_555
C13A C8A 1.408 1_555 1_555
C14A C9A 1.534 1_555 1_555
H9A C14A 1.000 1_555 1_555
C15A C14A 1.508 1_555 1_555
H10A C15A 0.981 1_555 1_555
H11A C15A 0.981 1_555 1_555
H12A C15A 0.980 1_555 1_555
C16A C14A 1.529 1_555 1_555
H13A C16A 0.980 1_555 1_555
H14A C16A 0.979 1_555 1_555
H15A C16A 0.980 1_555 1_555
C17A C13A 1.520 1_555 1_555
H16A C17A 0.999 1_555 1_555
C18A C17A 1.537 1_555 1_555
H17A C18A 0.980 1_555 1_555
H18A C18A 0.980 1_555 1_555
H19A C18A 0.981 1_555 1_555
C19A C17A 1.523 1_555 1_555
H20A C19A 0.979 1_555 1_555
H21A C19A 0.980 1_555 1_555
H22A C19A 0.981 1_555 1_555
C20A C2A 1.504 1_555 1_555
C21A C20A 1.382 1_555 1_555
C22A C21A 1.407 1_555 1_555
H23A C22A 0.950 1_555 1_555
C23A C22A 1.397 1_555 1_555
H24A C23A 0.951 1_555 1_555
C24A C23A 1.362 1_555 1_555
H25A C24A 0.950 1_555 1_555
C25A C20A 1.421 1_555 1_555
C26A C21A 1.518 1_555 1_555
H26A C26A 1.000 1_555 1_555
C27A C26A 1.518 1_555 1_555
H27A C27A 0.979 1_555 1_555
H28A C27A 0.979 1_555 1_555
H29A C27A 0.980 1_555 1_555
C28A C26A 1.517 1_555 1_555
H30A C28A 0.980 1_555 1_555
H31A C28A 0.979 1_555 1_555
H32A C28A 0.981 1_555 1_555
C29A C25A 1.520 1_555 1_555
H33A C29A 1.000 1_555 1_555
C30A C29A 1.515 1_555 1_555
H34A C30A 0.980 1_555 1_555
H35A C30A 0.980 1_555 1_555
H36A C30A 0.979 1_555 1_555
C31A C29A 1.509 1_555 1_555
H37A C31A 0.980 1_555 1_555
H38A C31A 0.980 1_555 1_555
H39A C31A 0.980 1_555 1_555
C5 C6 1.390 1_555 1_555
C12 C13 1.398 1_555 1_555
C24 C25 1.397 1_555 1_555
C36 C37 1.409 1_555 1_555
C5A C6A 1.390 1_555 1_555
C12A C13A 1.398 1_555 1_555
C24A C25A 1.397 1_555 1_555
#END

data_CSD_CIF_FABKUQ
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABKUQ
_database_code_depnum_ccdc_archive 'CCDC 771272'
_chemical_formula_sum 'C82 H106 Sn2'
_chemical_formula_moiety
;
C68 H90 Sn2,2(C7 H8)
;
_journal_coden_Cambridge 1475
_journal_volume 1
_journal_year 2010
_journal_page_first 461
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"Yang Peng"
"R.C.Fischer"
"W.A.Merrill"
"J.Fischer"
"Lihung Pu"
"B.D.Ellis"
"J.C.Fettinger"
"R.H.Herber"
"P.P.Power"
_chemical_name_systematic
;
1,2-bis(5'-t-butyl-2,2'',6,6''-tetraisopropyl-1,1':3',1''-terphenyl-2'-yl)-1λ
²,2λ²-distannane toluene solvate
;
_cell_volume   1805.904
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.222
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 90
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0328
_refine_ls_wR_factor_gt 0.0328
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.5215(6)
_cell_length_b 12.0825(7)
_cell_length_c 15.3370(9)
_cell_angle_alpha 103.218(1)
_cell_angle_beta 107.001(1)
_cell_angle_gamma 91.541(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.526570(15) 0.530503(11) 0.592512(10)
C1 C 0.59481(19) 0.70373(17) 0.67756(14)
C2 C 0.61597(19) 0.79743(17) 0.64174(13)
C3 C 0.6677(2) 0.90351(17) 0.70290(14)
H1 H 0.680(3) 0.959(2) 0.6774(18)
C4 C 0.70355(19) 0.92092(16) 0.80095(14)
C5 C 0.68015(19) 0.82749(17) 0.83580(13)
H2 H 0.704(3) 0.836(2) 0.9006(19)
C6 C 0.62647(19) 0.72043(17) 0.77555(14)
C7 C 0.58856(19) 0.77995(16) 0.53772(13)
C8 C 0.4601(2) 0.78999(17) 0.48009(14)
C9 C 0.4375(2) 0.77007(19) 0.38326(15)
H3 H 0.360(3) 0.773(2) 0.3468(19)
C10 C 0.5392(2) 0.74216(19) 0.34376(15)
H4 H 0.526(3) 0.730(3) 0.277(2)
C11 C 0.6655(2) 0.73242(19) 0.40128(15)
H5 H 0.730(3) 0.715(2) 0.3743(19)
C12 C 0.6928(2) 0.75025(17) 0.49844(14)
C13 C 0.6080(2) 0.62144(17) 0.81596(13)
C14 C 0.4846(2) 0.59410(17) 0.82838(13)
C15 C 0.4716(2) 0.50320(19) 0.86857(15)
H6 H 0.398(3) 0.482(3) 0.883(2)
C16 C 0.5789(2) 0.44069(19) 0.89649(15)
H7 H 0.573(3) 0.375(3) 0.926(2)
C17 C 0.6998(2) 0.46709(19) 0.88306(15)
H8 H 0.775(3) 0.422(2) 0.902(2)
C18 C 0.7167(2) 0.55679(17) 0.84230(14)
C19 C 0.7702(2) 1.03727(18) 0.86504(14)
C20 C 0.8120(2) 1.0363(2) 0.96932(15)
H9 H 0.869(3) 0.980(3) 0.985(2)
H10 H 0.724(3) 1.030(3) 0.985(2)
H11 H 0.862(3) 1.106(3) 1.004(2)
C21 C 0.6730(3) 1.1293(2) 0.85005(18)
H12 H 0.598(3) 1.112(3) 0.868(2)
H13 H 0.641(3) 1.136(3) 0.789(2)
H14 H 0.715(3) 1.204(3) 0.890(2)
C22 C 0.8954(3) 1.0688(2) 0.84070(19)
H15 H 0.941(3) 1.139(3) 0.883(2)
H16 H 0.875(3) 1.076(3) 0.781(2)
H17 H 0.955(3) 1.010(3) 0.844(2)
C23 C 0.3478(2) 0.82437(19) 0.52180(15)
H18 H 0.372(3) 0.820(3) 0.582(2)
C24 C 0.2175(3) 0.7481(3) 0.4688(3)
H19 H 0.152(4) 0.761(3) 0.496(3)
H20 H 0.242(5) 0.665(5) 0.479(4)
H21 H 0.177(5) 0.759(4) 0.401(4)
C25 C 0.3256(4) 0.9483(3) 0.5245(3)
H22 H 0.257(4) 0.964(4) 0.549(3)
H23 H 0.395(5) 1.001(4) 0.556(3)
H24 H 0.303(4) 0.968(3) 0.462(3)
C26 C 0.8321(2) 0.7394(2) 0.56007(15)
H25 H 0.825(3) 0.726(2) 0.6186(19)
C27 C 0.8940(2) 0.6356(2) 0.51721(19)
H26 H 0.976(3) 0.629(3) 0.559(2)
H27 H 0.836(3) 0.564(3) 0.500(2)
H28 H 0.910(3) 0.642(3) 0.455(2)
C28 C 0.9238(2) 0.8489(2) 0.5815(2)
H29 H 0.887(3) 0.917(3) 0.614(2)
H30 H 0.934(4) 0.871(3) 0.528(3)
H31 H 1.010(4) 0.838(3) 0.614(3)
C29 C 0.8505(2) 0.5839(2) 0.82875(17)
H32 H 0.839(3) 0.628(2) 0.789(2)
C30 C 0.9562(3) 0.6359(3) 0.9234(2)
H33 H 1.042(4) 0.653(3) 0.916(3)
H34 H 0.935(4) 0.694(4) 0.961(3)
H35 H 0.973(4) 0.582(4) 0.967(3)
C31 C 0.8957(3) 0.4778(3) 0.7740(3)
H36 H 0.827(4) 0.451(3) 0.713(3)
H37 H 0.975(4) 0.491(3) 0.766(3)
H38 H 0.917(4) 0.416(4) 0.813(3)
C32 C 0.3656(2) 0.66212(19) 0.80108(15)
H39 H 0.391(2) 0.719(2) 0.7741(18)
C33 C 0.2457(3) 0.5866(3) 0.7279(2)
H40 H 0.173(3) 0.630(3) 0.713(2)
H41 H 0.220(3) 0.524(3) 0.751(2)
H42 H 0.267(4) 0.555(3) 0.672(3)
C34 C 0.3267(3) 0.7212(3) 0.88777(19)
H43 H 0.244(3) 0.768(3) 0.869(2)
H44 H 0.394(4) 0.763(3) 0.933(3)
H45 H 0.294(3) 0.665(3) 0.919(3)
C35 C 0.2659(2) 0.0887(2) 0.80170(17)
C36 C 0.3204(3) 0.1569(2) 0.89278(17)
H46 H 0.389(4) 0.126(4) 0.941(3)
C37 C 0.2812(3) 0.2648(2) 0.91999(18)
H47 H 0.309(4) 0.301(4) 0.980(3)
C38 C 0.1839(3) 0.3055(2) 0.85621(18)
H48 H 0.154(3) 0.379(3) 0.872(2)
C39 C 0.1267(3) 0.2383(2) 0.76487(18)
H49 H 0.060(3) 0.270(3) 0.720(2)
C40 C 0.1673(2) 0.1314(2) 0.73898(17)
H50 H 0.133(3) 0.090(2) 0.681(2)
C41 C 0.3115(4) -0.0280(3) 0.7730(3)
H51 H 0.246(5) -0.087(4) 0.733(4)
H52 H 0.359(6) -0.031(5) 0.741(4)
H53 H 0.362(5) -0.051(4) 0.821(4)
Sn1A Sn 0.473430(15) 0.469497(11) 0.407488(10)
C1A C 0.40519(19) 0.29627(17) 0.32244(14)
C2A C 0.38403(19) 0.20257(17) 0.35826(13)
C3A C 0.3323(2) 0.09649(17) 0.29710(14)
H1A H 0.320(3) 0.041(2) 0.3226(18)
C4A C 0.29645(19) 0.07908(16) 0.19905(14)
C5A C 0.31985(19) 0.17251(17) 0.16420(13)
H2A H 0.296(3) 0.164(2) 0.0994(19)
C6A C 0.37353(19) 0.27957(17) 0.22445(14)
C7A C 0.41144(19) 0.22005(16) 0.46228(13)
C8A C 0.5399(2) 0.21001(17) 0.51991(14)
C9A C 0.5625(2) 0.22993(19) 0.61674(15)
H3A H 0.640(3) 0.227(2) 0.6532(19)
C10A C 0.4608(2) 0.25784(19) 0.65624(15)
H4A H 0.474(3) 0.270(3) 0.723(2)
C11A C 0.3345(2) 0.26758(19) 0.59872(15)
H5A H 0.270(3) 0.285(2) 0.6257(19)
C12A C 0.3072(2) 0.24975(17) 0.50156(14)
C13A C 0.3920(2) 0.37856(17) 0.18404(13)
C14A C 0.5154(2) 0.40590(17) 0.17162(13)
C15A C 0.5284(2) 0.49680(19) 0.13143(15)
H6A H 0.602(3) 0.518(3) 0.117(2)
C16A C 0.4211(2) 0.55931(19) 0.10351(15)
H7A H 0.427(3) 0.625(3) 0.074(2)
C17A C 0.3002(2) 0.53291(19) 0.11694(15)
H8A H 0.225(3) 0.578(2) 0.098(2)
C18A C 0.2833(2) 0.44321(17) 0.15770(14)
C19A C 0.2298(2) -0.03727(18) 0.13496(14)
C20A C 0.1880(2) -0.0363(2) 0.03068(15)
H9A H 0.131(3) 0.020(3) 0.015(2)
H10A H 0.276(3) -0.030(3) 0.015(2)
H11A H 0.138(3) -0.106(3) -0.004(2)
C21A C 0.3270(3) -0.1293(2) 0.14995(18)
H12A H 0.402(3) -0.112(3) 0.132(2)
H13A H 0.359(3) -0.136(3) 0.211(2)
H14A H 0.285(3) -0.204(3) 0.110(2)
C22A C 0.1046(3) -0.0688(2) 0.15930(19)
H15A H 0.059(3) -0.139(3) 0.117(2)
H16A H 0.125(3) -0.076(3) 0.219(2)
H17A H 0.045(3) -0.010(3) 0.156(2)
C23A C 0.6522(2) 0.17563(19) 0.47820(15)
H18A H 0.628(3) 0.180(3) 0.418(2)
C24A C 0.7825(3) 0.2519(3) 0.5312(3)
H19A H 0.848(4) 0.239(3) 0.504(3)
H20A H 0.758(5) 0.335(5) 0.521(4)
H21A H 0.823(5) 0.241(4) 0.599(4)
C25A C 0.6744(4) 0.0517(3) 0.4755(3)
H22A H 0.743(4) 0.036(4) 0.451(3)
H23A H 0.605(5) -0.001(4) 0.444(3)
H24A H 0.697(4) 0.032(3) 0.538(3)
C26A C 0.1679(2) 0.2606(2) 0.43993(15)
H25A H 0.175(3) 0.274(2) 0.3814(19)
C27A C 0.1060(2) 0.3644(2) 0.48279(19)
H26A H 0.024(3) 0.371(3) 0.441(2)
H27A H 0.164(3) 0.436(3) 0.500(2)
H28A H 0.090(3) 0.358(3) 0.545(2)
C28A C 0.0762(2) 0.1511(2) 0.4185(2)
H29A H 0.113(3) 0.083(3) 0.386(2)
H30A H 0.066(4) 0.129(3) 0.472(3)
H31A H -0.010(4) 0.162(3) 0.386(3)
C29A C 0.1495(2) 0.4161(2) 0.17125(17)
H32A H 0.161(3) 0.372(2) 0.211(2)
C30A C 0.0438(3) 0.3641(3) 0.0766(2)
H33A H -0.042(4) 0.347(3) 0.084(3)
H34A H 0.065(4) 0.306(4) 0.039(3)
H35A H 0.027(4) 0.418(4) 0.033(3)
C31A C 0.1043(3) 0.5222(3) 0.2260(3)
H36A H 0.173(4) 0.549(3) 0.287(3)
H37A H 0.025(4) 0.509(3) 0.234(3)
H38A H 0.083(4) 0.584(4) 0.187(3)
C32A C 0.6344(2) 0.33788(19) 0.19892(15)
H39A H 0.609(2) 0.281(2) 0.2259(18)
C33A C 0.7543(3) 0.4134(3) 0.2721(2)
H40A H 0.827(3) 0.370(3) 0.287(2)
H41A H 0.780(3) 0.476(3) 0.249(2)
H42A H 0.733(4) 0.445(3) 0.328(3)
C34A C 0.6733(3) 0.2788(3) 0.11223(19)
H43A H 0.756(3) 0.232(3) 0.131(2)
H44A H 0.606(4) 0.237(3) 0.067(3)
H45A H 0.706(3) 0.335(3) 0.081(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.173 1_555 1_555
C1 C2 1.406 1_555 1_555
C2 C3 1.390 1_555 1_555
C3 H1 0.874 1_555 1_555
C4 C3 1.403 1_555 1_555
C5 C4 1.399 1_555 1_555
H2 C5 0.931 1_555 1_555
C6 C1 1.405 1_555 1_555
C7 C2 1.499 1_555 1_555
C8 C7 1.408 1_555 1_555
C9 C8 1.395 1_555 1_555
H3 C9 0.850 1_555 1_555
C10 C9 1.390 1_555 1_555
H4 C10 0.968 1_555 1_555
C11 C10 1.389 1_555 1_555
H5 C11 0.899 1_555 1_555
C12 C7 1.415 1_555 1_555
C13 C6 1.500 1_555 1_555
C14 C13 1.408 1_555 1_555
C15 C14 1.398 1_555 1_555
H6 C15 0.911 1_555 1_555
C16 C15 1.393 1_555 1_555
H7 C16 1.008 1_555 1_555
C17 C16 1.387 1_555 1_555
H8 C17 0.984 1_555 1_555
C18 C13 1.415 1_555 1_555
C19 C4 1.532 1_555 1_555
C20 C19 1.533 1_555 1_555
H9 C20 0.945 1_555 1_555
H10 C20 1.027 1_555 1_555
H11 C20 0.936 1_555 1_555
C21 C19 1.541 1_555 1_555
H12 C21 0.942 1_555 1_555
H13 C21 0.921 1_555 1_555
H14 C21 0.976 1_555 1_555
C22 C19 1.531 1_555 1_555
H15 C22 0.957 1_555 1_555
H16 C22 0.902 1_555 1_555
H17 C22 0.960 1_555 1_555
C23 C8 1.525 1_555 1_555
H18 C23 0.898 1_555 1_555
C24 C23 1.526 1_555 1_555
H19 C24 0.904 1_555 1_555
H20 C24 1.078 1_555 1_555
H21 C24 1.042 1_555 1_555
C25 C23 1.515 1_555 1_555
H22 C25 0.912 1_555 1_555
H23 C25 0.894 1_555 1_555
H24 C25 1.003 1_555 1_555
C26 C12 1.522 1_555 1_555
H25 C26 0.971 1_555 1_555
C27 C26 1.532 1_555 1_555
H26 C27 0.930 1_555 1_555
H27 C27 0.982 1_555 1_555
H28 C27 1.035 1_555 1_555
C28 C26 1.529 1_555 1_555
H29 C28 1.009 1_555 1_555
H30 C28 0.952 1_555 1_555
H31 C28 0.928 1_555 1_555
C29 C18 1.520 1_555 1_555
H32 C29 0.883 1_555 1_555
C30 C29 1.530 1_555 1_555
H33 C30 0.965 1_555 1_555
H34 C30 0.880 1_555 1_555
H35 C30 1.019 1_555 1_555
C31 C29 1.533 1_555 1_555
H36 C31 0.978 1_555 1_555
H37 C31 0.893 1_555 1_555
H38 C31 1.049 1_555 1_555
C32 C14 1.525 1_555 1_555
H39 C32 0.949 1_555 1_555
C33 C32 1.525 1_555 1_555
H40 C33 0.942 1_555 1_555
H41 C33 0.969 1_555 1_555
H42 C33 0.948 1_555 1_555
C34 C32 1.531 1_555 1_555
H43 C34 1.056 1_555 1_555
H44 C34 0.878 1_555 1_555
H45 C34 1.020 1_555 1_555
C35 C36 1.392 1_555 1_555
C36 H46 1.018 1_555 1_555
C37 C36 1.387 1_555 1_555
H47 C37 0.881 1_555 1_555
C38 C37 1.381 1_555 1_555
H48 C38 0.953 1_555 1_555
C39 C38 1.394 1_555 1_555
H49 C39 0.983 1_555 1_555
C40 C35 1.393 1_555 1_555
H50 C40 0.878 1_555 1_555
C41 C35 1.513 1_555 1_555
H51 C41 0.941 1_555 1_555
H52 C41 0.793 1_555 1_555
H53 C41 0.880 1_555 1_555
Sn1A Sn1 2.646 1_555 1_555
C1A Sn1A 2.173 1_555 1_555
C2A C1A 1.406 1_555 1_555
C3A C2A 1.390 1_555 1_555
H1A C3A 0.874 1_555 1_555
C4A C3A 1.403 1_555 1_555
C5A C4A 1.399 1_555 1_555
H2A C5A 0.931 1_555 1_555
C6A C1A 1.405 1_555 1_555
C7A C2A 1.499 1_555 1_555
C8A C7A 1.408 1_555 1_555
C9A C8A 1.395 1_555 1_555
H3A C9A 0.850 1_555 1_555
C10A C9A 1.390 1_555 1_555
H4A C10A 0.968 1_555 1_555
C11A C10A 1.389 1_555 1_555
H5A C11A 0.899 1_555 1_555
C12A C7A 1.415 1_555 1_555
C13A C6A 1.500 1_555 1_555
C14A C13A 1.408 1_555 1_555
C15A C14A 1.398 1_555 1_555
H6A C15A 0.911 1_555 1_555
C16A C15A 1.393 1_555 1_555
H7A C16A 1.008 1_555 1_555
C17A C16A 1.387 1_555 1_555
H8A C17A 0.984 1_555 1_555
C18A C13A 1.415 1_555 1_555
C19A C4A 1.532 1_555 1_555
C20A C19A 1.533 1_555 1_555
H9A C20A 0.945 1_555 1_555
H10A C20A 1.027 1_555 1_555
H11A C20A 0.936 1_555 1_555
C21A C19A 1.541 1_555 1_555
H12A C21A 0.942 1_555 1_555
H13A C21A 0.921 1_555 1_555
H14A C21A 0.976 1_555 1_555
C22A C19A 1.531 1_555 1_555
H15A C22A 0.957 1_555 1_555
H16A C22A 0.902 1_555 1_555
H17A C22A 0.960 1_555 1_555
C23A C8A 1.525 1_555 1_555
H18A C23A 0.898 1_555 1_555
C24A C23A 1.526 1_555 1_555
H19A C24A 0.904 1_555 1_555
H20A C24A 1.078 1_555 1_555
H21A C24A 1.042 1_555 1_555
C25A C23A 1.515 1_555 1_555
H22A C25A 0.912 1_555 1_555
H23A C25A 0.894 1_555 1_555
H24A C25A 1.003 1_555 1_555
C26A C12A 1.522 1_555 1_555
H25A C26A 0.971 1_555 1_555
C27A C26A 1.532 1_555 1_555
H26A C27A 0.930 1_555 1_555
H27A C27A 0.982 1_555 1_555
H28A C27A 1.035 1_555 1_555
C28A C26A 1.529 1_555 1_555
H29A C28A 1.009 1_555 1_555
H30A C28A 0.952 1_555 1_555
H31A C28A 0.928 1_555 1_555
C29A C18A 1.520 1_555 1_555
H32A C29A 0.883 1_555 1_555
C30A C29A 1.530 1_555 1_555
H33A C30A 0.965 1_555 1_555
H34A C30A 0.880 1_555 1_555
H35A C30A 1.019 1_555 1_555
C31A C29A 1.533 1_555 1_555
H36A C31A 0.978 1_555 1_555
H37A C31A 0.893 1_555 1_555
H38A C31A 1.049 1_555 1_555
C32A C14A 1.525 1_555 1_555
H39A C32A 0.949 1_555 1_555
C33A C32A 1.525 1_555 1_555
H40A C33A 0.942 1_555 1_555
H41A C33A 0.969 1_555 1_555
H42A C33A 0.948 1_555 1_555
C34A C32A 1.531 1_555 1_555
H43A C34A 1.056 1_555 1_555
H44A C34A 0.878 1_555 1_555
H45A C34A 1.020 1_555 1_555
C5 C6 1.398 1_555 1_555
C11 C12 1.396 1_555 1_555
C17 C18 1.401 1_555 1_555
C39 C40 1.379 1_555 1_555
C5A C6A 1.398 1_555 1_555
C11A C12A 1.396 1_555 1_555
C17A C18A 1.401 1_555 1_555
#END

data_CSD_CIF_FABLEB
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABLEB
_database_code_depnum_ccdc_archive 'CCDC 771274'
_chemical_formula_sum 'C84.64 H123.6 O0.16 Sn2'
_chemical_formula_moiety
;
C84 H122 Sn2,0.16(C4 H10 O1)
;
_journal_coden_Cambridge 1475
_journal_volume 1
_journal_year 2010
_journal_page_first 461
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"Yang Peng"
"R.C.Fischer"
"W.A.Merrill"
"J.Fischer"
"Lihung Pu"
"B.D.Ellis"
"J.C.Fettinger"
"R.H.Herber"
"P.P.Power"
_chemical_name_systematic
;
1,2-bis(2,2'',4,4',4'',6,6',6''-octaisopropyl-1,1':3',1''-terphenyl-2'-yl)-1λ
²,2λ²-distannane diethyl ether solvate
;
_cell_volume  11829.502
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.164
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 90
_refine_special_details
;
Some of the tin atoms and isopropyl groups are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0716
_refine_ls_wR_factor_gt 0.0716
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 15.1577(10)
_cell_length_b 22.7946(15)
_cell_length_c 36.174(3)
_cell_angle_alpha 75.115(1)
_cell_angle_beta 84.218(1)
_cell_angle_gamma 78.732(1)
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.68787(4) 0.80620(2) 0.356588(19)
Sn2 Sn 0.54104(4) 0.76710(2) 0.398912(17)
C1 C 0.7073(5) 0.9029(3) 0.3391(2)
C2 C 0.6828(5) 0.9440(3) 0.36267(19)
C3 C 0.7054(4) 1.0033(3) 0.3510(2)
C4 C 0.7519(4) 1.0197(3) 0.3156(2)
H1 H 0.76460 1.06040 0.30720
C5 C 0.7801(4) 0.9793(3) 0.2924(2)
C6 C 0.7583(4) 0.9196(3) 0.3048(2)
C7 C 0.6853(5) 1.0496(3) 0.3757(2)
H2 H 0.65410 1.03010 0.40020
C8 C 0.6209(5) 1.1091(3) 0.3560(2)
H3 H 0.65020 1.12930 0.33200
H4 H 0.60700 1.13720 0.37300
H5 H 0.56500 1.09810 0.35050
C9 C 0.7692(5) 1.0672(4) 0.3857(2)
H6 H 0.81260 1.02970 0.39560
H7 H 0.75370 1.09090 0.40530
H8 H 0.79590 1.09230 0.36270
C10 C 0.8341(4) 1.0002(3) 0.2549(2)
H9 H 0.86290 0.96280 0.24570
C11 C 0.9079(5) 1.0337(4) 0.2595(2)
H10 H 0.88080 1.07310 0.26550
H11 H 0.94520 1.04140 0.23560
H12 H 0.94550 1.00830 0.28030
C12 C 0.7723(5) 1.0427(3) 0.2239(2)
H13 H 0.72590 1.02090 0.21970
H14 H 0.80810 1.05450 0.20000
H15 H 0.74340 1.07990 0.23230
C13 C 0.6318(6) 0.9240(3) 0.4007(2)
C14 C 0.5381(5) 0.9427(3) 0.4038(2)
C15 C 0.4914(5) 0.9232(3) 0.4390(2)
H16 H 0.42770 0.93420 0.44070
C16 C 0.5346(6) 0.8892(3) 0.4708(2)
C17 C 0.6265(8) 0.8714(4) 0.4677(2)
H17 H 0.65690 0.84610 0.48950
C18 C 0.6778(6) 0.8895(5) 0.4328(3)
C19 C 0.4840(5) 0.9815(3) 0.37010(19)
H18 H 0.52710 1.00160 0.35040
C20 C 0.4402(5) 0.9419(4) 0.3514(2)
H19 H 0.48710 0.91230 0.34200
H20 H 0.40550 0.96840 0.33000
H21 H 0.39990 0.91950 0.37040
C21 C 0.4127(5) 1.0333(3) 0.3809(2)
H22 H 0.36360 1.01540 0.39670
H23 H 0.38880 1.06220 0.35760
H24 H 0.44040 1.05530 0.39530
C22 C 0.4833(7) 0.8720(4) 0.5101(2)
H25 H 0.49670 0.82630 0.52070
C23 C 0.3726(10) 0.8953(7) 0.5081(5)
H26 H 0.34350 0.88110 0.53340
H27 H 0.34990 0.87820 0.48940
H28 H 0.35920 0.94050 0.50020
C24 C 0.5135(9) 0.9039(6) 0.5372(4)
H29 H 0.57880 0.89200 0.53920
H30 H 0.48330 0.89170 0.56250
H31 H 0.49790 0.94870 0.52730
C25? C 0.4833(7) 0.8720(4) 0.5101(2)
H32? H 0.42770 0.85690 0.50660
C26? C 0.457(2) 0.9257(12) 0.5282(8)
H33? H 0.51080 0.94290 0.52970
H34? H 0.43040 0.91190 0.55400
H35? H 0.41330 0.95750 0.51260
C27? C 0.5535(15) 0.8135(10) 0.5375(7)
H36? H 0.57700 0.78210 0.52320
H37? H 0.52040 0.79510 0.56100
H38? H 0.60370 0.82950 0.54420
C28 C 0.7804(9) 0.8855(7) 0.4364(6)
H39 H 0.80440 0.90310 0.40990
C29 C 0.8274(13) 0.8193(8) 0.4465(5)
H40 H 0.89220 0.81730 0.44040
H41 H 0.80370 0.79590 0.43170
H42 H 0.81670 0.80160 0.47390
C30 C 0.8136(12) 0.9190(8) 0.4614(5)
H43 H 0.77330 0.95860 0.46030
H44 H 0.87460 0.92630 0.45230
H45 H 0.81460 0.89400 0.48780
C31? C 0.7718(9) 0.8505(5) 0.4279(4)
H46? H 0.78600 0.85210 0.40010
C32? C 0.8278(15) 0.8888(9) 0.4402(7)
H47? H 0.79340 0.90820 0.45970
H48? H 0.84360 0.92080 0.41810
H49? H 0.88290 0.86240 0.45100
C33? C 0.7940(11) 0.7851(6) 0.4506(5)
H50? H 0.85840 0.76960 0.44670
H51? H 0.75890 0.75970 0.44210
H52? H 0.77940 0.78320 0.47780
C34 C 0.7969(4) 0.8697(3) 0.2836(2)
C35 C 0.8798(5) 0.8324(3) 0.2950(2)
C36 C 0.9164(5) 0.7841(3) 0.2774(2)
H53 H 0.97150 0.75820 0.28570
C37 C 0.8735(5) 0.7733(3) 0.2481(2)
C38 C 0.7919(5) 0.8108(3) 0.2375(2)
H54 H 0.76100 0.80320 0.21810
C39 C 0.7534(5) 0.8596(3) 0.2542(2)
C40 C 0.9349(5) 0.8453(3) 0.3240(2)
H55 H 0.89680 0.87770 0.33560
C41 C 0.9653(6) 0.7897(4) 0.3562(3)
H56 H 0.91330 0.77070 0.36800
H57 H 0.99250 0.80280 0.37560
H58 H 1.00980 0.75960 0.34600
C42 C 1.0172(6) 0.8714(4) 0.3028(3)
H59 H 1.05770 0.83940 0.29260
H60 H 1.04910 0.88470 0.32060
H61 H 0.99730 0.90670 0.28160
C43 C 0.9145(5) 0.7228(3) 0.2282(2)
H62 H 0.86890 0.72050 0.21070
C44 C 0.9337(11) 0.6612(6) 0.2555(4)
H63 H 0.95080 0.62930 0.24110
H64 H 0.87980 0.65360 0.27200
H65 H 0.98330 0.66020 0.27120
C45 C 0.9938(10) 0.7397(8) 0.2042(5)
H66 H 0.98190 0.78380 0.19170
H67 H 1.00680 0.71590 0.18470
H68 H 1.04560 0.73060 0.22020
C46? C 0.9145(5) 0.7228(3) 0.2282(2)
H69? H 0.90270 0.74350 0.20080
C47? C 0.8702(12) 0.6692(8) 0.2345(7)
H70? H 0.91190 0.63560 0.22650
H71? H 0.81650 0.68040 0.21950
H72? H 0.85260 0.65590 0.26180
C48? C 1.0143(8) 0.707(1) 0.2269(7)
H73? H 1.03390 0.68050 0.25170
H74? H 1.03970 0.74490 0.22160
H75? H 1.03530 0.68520 0.20670
C49 C 0.6675(4) 0.9005(3) 0.2385(2)
H76 H 0.65640 0.93690 0.25000
C50 C 0.5852(5) 0.8687(4) 0.2496(2)
H77 H 0.59500 0.83150 0.23980
H78 H 0.53170 0.89700 0.23850
H79 H 0.57610 0.85740 0.27760
C51 C 0.6756(5) 0.9250(4) 0.1951(2)
H80 H 0.73040 0.94310 0.18800
H81 H 0.62290 0.95670 0.18670
H82 H 0.67870 0.89110 0.18270
C52 C 0.4841(4) 0.6854(3) 0.39832(18)
C53 C 0.5376(4) 0.6275(3) 0.39802(19)
C54 C 0.4968(5) 0.5767(3) 0.4010(2)
C55 C 0.4028(5) 0.5855(3) 0.4039(2)
H83 H 0.37490 0.55080 0.40630
C56 C 0.3483(4) 0.6410(3) 0.40364(19)
C57 C 0.3885(5) 0.6918(3) 0.40249(19)
C58 C 0.5508(5) 0.5137(4) 0.4017(3)
H84 H 0.61600 0.51680 0.40020
C59 C 0.5314(6) 0.4670(4) 0.4397(3)
H85 H 0.54470 0.48180 0.46130
H86 H 0.56930 0.42680 0.44000
H87 H 0.46780 0.46290 0.44180
C60 C 0.5347(6) 0.4895(4) 0.3689(3)
H88 H 0.47380 0.47960 0.37190
H89 H 0.57900 0.45210 0.36820
H90 H 0.54060 0.52070 0.34490
C61 C 0.2462(4) 0.6462(4) 0.4037(2)
H91 H 0.21770 0.68950 0.40400
C62 C 0.2118(5) 0.6030(4) 0.4400(2)
H92 H 0.23440 0.56000 0.43920
H93 H 0.14580 0.61060 0.44140
H94 H 0.23330 0.61090 0.46270
C63 C 0.2190(5) 0.6322(4) 0.3678(2)
H95 H 0.23800 0.66200 0.34510
H96 H 0.15350 0.63530 0.36880
H97 H 0.24820 0.59040 0.36650
C64 C 0.6375(4) 0.6249(3) 0.3928(2)
C65 C 0.6891(5) 0.6132(3) 0.4250(2)
C66 C 0.7817(5) 0.6152(3) 0.4186(2)
H98 H 0.81700 0.60800 0.44020
C67 C 0.8233(5) 0.6270(3) 0.3826(2)
C68 C 0.7702(5) 0.6366(3) 0.3512(2)
H99 H 0.79810 0.64480 0.32620
C69 C 0.6790(4) 0.6346(3) 0.3553(2)
C70 C 0.6500(5) 0.5959(3) 0.4652(2)
H100 H 0.58410 0.59710 0.46370
C71 C 0.6913(6) 0.5300(4) 0.4854(2)
H101 H 0.69280 0.50260 0.46840
H102 H 0.65480 0.51610 0.50880
H103 H 0.75270 0.52910 0.49210
C72 C 0.6597(6) 0.6412(4) 0.4885(2)
H104 H 0.72330 0.63720 0.49340
H105 H 0.62480 0.63200 0.51300
H106 H 0.63730 0.68340 0.47420
C73 C 0.9245(5) 0.6284(4) 0.3766(2)
H107 H 0.93340 0.66310 0.35400
C74 C 0.9762(8) 0.5692(5) 0.3676(4)
H108 H 0.96850 0.53430 0.38940
H109 H 1.04030 0.57190 0.36300
H110 H 0.95330 0.56320 0.34470
C75 C 0.9607(7) 0.6410(5) 0.4114(3)
H111 H 0.96120 0.60480 0.43300
H112 H 0.92180 0.67680 0.41830
H113 H 1.02200 0.64950 0.40500
C76? C 0.9245(5) 0.6284(4) 0.3766(2)
H114? H 0.94060 0.66030 0.38790
C77? C 0.958(2) 0.6379(15) 0.3336(4)
H115? H 0.95880 0.60010 0.32540
H116? H 1.01870 0.64780 0.33040
H117? H 0.91700 0.67200 0.31800
C78? C 0.9714(19) 0.5624(8) 0.3972(7)
H118? H 0.96070 0.55650 0.42490
H119? H 1.03630 0.55770 0.39070
H120? H 0.94660 0.53160 0.38880
C79 C 0.6274(5) 0.6419(3) 0.3201(2)
H121 H 0.56660 0.63180 0.32960
C80 C 0.6696(5) 0.5972(4) 0.2967(2)
H122 H 0.72760 0.60750 0.28510
H123 H 0.62970 0.59960 0.27640
H124 H 0.67910 0.55530 0.31320
C81 C 0.6117(6) 0.7080(3) 0.2948(2)
H125 H 0.66970 0.72180 0.28740
H126 H 0.57350 0.73550 0.30920
H127 H 0.58190 0.70900 0.27180
C82 C 0.3342(5) 0.7525(3) 0.4048(2)
C83 C 0.3077(5) 0.7625(4) 0.4421(3)
C84 C 0.2563(7) 0.8186(4) 0.4451(3)
H128 H 0.23820 0.82570 0.46980
C85 C 0.2310(7) 0.8642(4) 0.4131(3)
C86 C 0.2539(6) 0.8541(4) 0.3770(3)
H129 H 0.23310 0.88500 0.35500
C87 C 0.3079(5) 0.7984(3) 0.3726(2)
C88 C 0.3338(6) 0.7132(4) 0.4786(2)
H130 H 0.35560 0.67330 0.47110
C89 C 0.4100(7) 0.7262(5) 0.4977(3)
H131 H 0.39040 0.76470 0.50590
H132 H 0.46220 0.73010 0.47950
H133 H 0.42650 0.69220 0.52000
C90 C 0.2538(6) 0.7043(5) 0.5072(3)
H134 H 0.27190 0.66930 0.52890
H135 H 0.20470 0.69600 0.49470
H136 H 0.23330 0.74170 0.51650
C91 C 0.1528(10) 0.9208(6) 0.4104(6)
H137 H 0.13670 0.91520 0.43840
C92 C 0.1943(13) 0.9756(9) 0.4044(7)
H138 H 0.21430 0.98840 0.37740
H139 H 0.24630 0.96590 0.42040
H140 H 0.15020 1.00910 0.41150
C93 C 0.0623(12) 0.9275(11) 0.3975(8)
H141 H 0.02190 0.91330 0.41950
H142 H 0.06400 0.90270 0.37890
H143 H 0.04020 0.97090 0.38550
C94? C 0.1807(12) 0.9284(7) 0.4203(6)
H144? H 0.19160 0.96090 0.39660
C95? C 0.1974(14) 0.9512(10) 0.4538(6)
H145? H 0.16870 0.99450 0.45040
H146? H 0.26240 0.94740 0.45570
H147? H 0.17210 0.92650 0.47740
C96? C 0.0837(14) 0.9199(13) 0.4208(7)
H148? H 0.04980 0.93230 0.44290
H149? H 0.08210 0.87640 0.42270
H150? H 0.05650 0.94540 0.39720
C97 C 0.3291(5) 0.7871(4) 0.3329(2)
H151 H 0.36640 0.74500 0.33570
C98 C 0.3809(6) 0.8318(4) 0.3066(3)
H152 H 0.34460 0.87330 0.30220
H153 H 0.39530 0.82020 0.28210
H154 H 0.43690 0.83130 0.31820
C99 C 0.2405(7) 0.7878(6) 0.3141(3)
H155 H 0.20800 0.83030 0.30650
H156 H 0.20260 0.76270 0.33260
H157 H 0.25530 0.77080 0.29150
Sn3 Sn 0.02635(3) 0.31701(2) 0.302378(13)
Sn4 Sn 0.12735(3) 0.26365(2) 0.249392(13)
C100 C 0.0760(4) 0.3258(3) 0.35550(18)
C101 C 0.1609(4) 0.3418(3) 0.3558(2)
C102 C 0.1854(4) 0.3543(4) 0.3885(2)
C103 C 0.1247(5) 0.3492(4) 0.4208(2)
H158 H 0.14240 0.35570 0.44370
C104 C 0.0409(4) 0.3352(3) 0.4205(2)
C105 C 0.0161(4) 0.3232(3) 0.38780(18)
C106 C 0.2749(5) 0.3731(6) 0.3910(3)
H159 H 0.30590 0.37910 0.36490
C107 C 0.2607(6) 0.4356(6) 0.4026(3)
H160 H 0.21950 0.46660 0.38530
H161 H 0.31880 0.44920 0.40090
H162 H 0.23490 0.43030 0.42900
C108 C 0.3360(6) 0.3224(7) 0.4184(4)
H163 H 0.31660 0.32350 0.44490
H164 H 0.39840 0.32920 0.41340
H165 H 0.33210 0.28210 0.41440
C109 C -0.0228(5) 0.3349(4) 0.45630(19)
H166 H -0.08150 0.32630 0.45050
C110 C 0.0148(7) 0.2827(6) 0.4908(3)
H167 H 0.00820 0.24270 0.48700
H168 H -0.01880 0.28920 0.51440
H169 H 0.07860 0.28330 0.49270
C111 C -0.0414(6) 0.3974(4) 0.4668(3)
H170 H -0.08700 0.39650 0.48810
H171 H -0.06340 0.43000 0.44460
H172 H 0.01440 0.40550 0.47450
C112 C 0.2209(4) 0.3447(3) 0.31997(19)
C113 C 0.2870(4) 0.2935(3) 0.3168(2)
C114 C 0.3397(4) 0.2955(3) 0.2830(2)
H173 H 0.38190 0.26000 0.28010
C115 C 0.3321(4) 0.3485(3) 0.2529(2)
C116 C 0.2699(4) 0.3987(3) 0.2573(2)
H174 H 0.26520 0.43520 0.23720
C117 C 0.2133(5) 0.3985(3) 0.2899(2)
C118 C 0.3001(4) 0.2362(3) 0.3489(2)
H175 H 0.27300 0.24800 0.37290
C119 C 0.2518(5) 0.1862(4) 0.3432(2)
H176 H 0.18670 0.20130 0.34310
H177 H 0.26480 0.14920 0.36410
H178 H 0.27310 0.17600 0.31870
C120 C 0.4002(4) 0.2086(3) 0.3554(2)
H179 H 0.42750 0.19280 0.33330
H180 H 0.40500 0.17480 0.37860
H181 H 0.43170 0.24060 0.35840
C121 C 0.3966(5) 0.3476(4) 0.2178(2)
H182 H 0.39960 0.30700 0.21150
C122 C 0.3647(6) 0.3978(4) 0.1825(2)
H183 H 0.30250 0.39620 0.17820
H184 H 0.40360 0.39120 0.16010
H185 H 0.36760 0.43830 0.18650
C123 C 0.4922(5) 0.3511(4) 0.2265(3)
H186 H 0.53440 0.34250 0.20540
H187 H 0.50960 0.32060 0.25030
H188 H 0.49360 0.39250 0.22950
C124 C 0.1458(5) 0.4575(3) 0.2925(2)
H189 H 0.10490 0.44720 0.31580
C125 C 0.0892(6) 0.4826(3) 0.2589(3)
H190 H 0.12740 0.49560 0.23590
H191 H 0.04480 0.51820 0.26310
H192 H 0.05780 0.45070 0.25560
C126 C 0.1975(6) 0.5070(4) 0.2978(3)
H193 H 0.23600 0.51950 0.27480
H194 H 0.23490 0.48980 0.32000
H195 H 0.15430 0.54310 0.30210
C127 C -0.0758(4) 0.3110(3) 0.38357(18)
C128 C -0.1448(4) 0.3610(3) 0.36970(19)
C129 C -0.2273(4) 0.3495(3) 0.3623(2)
H196 H -0.27300 0.38360 0.35280
C130 C -0.2453(5) 0.2913(4) 0.3682(2)
C131 C -0.1786(5) 0.2423(4) 0.3837(2)
H197 H -0.19050 0.20150 0.38890
C132 C -0.0950(5) 0.2509(3) 0.3920(2)
C133 C -0.1326(4) 0.4271(3) 0.3655(2)
H198 H -0.07220 0.42620 0.37470
C134 C -0.1358(6) 0.4642(3) 0.3231(2)
H199 H -0.19440 0.46530 0.31340
H200 H -0.08780 0.44440 0.30770
H201 H -0.12730 0.50640 0.32120
C135 C -0.2038(5) 0.4587(3) 0.3899(2)
H202 H -0.26330 0.46260 0.38020
H203 H -0.19160 0.49970 0.38890
H204 H -0.20260 0.43410 0.41650
C136 C -0.3352(6) 0.2780(5) 0.3609(3)
H205 H -0.32300 0.24010 0.35090
C137 C -0.3902(6) 0.3287(6) 0.3320(3)
H206 H -0.40590 0.36610 0.34160
H207 H -0.44540 0.31530 0.32800
H208 H -0.35470 0.33750 0.30760
C138 C -0.3902(6) 0.2635(5) 0.3992(3)
H209 H -0.35580 0.22890 0.41720
H210 H -0.44710 0.25250 0.39500
H211 H -0.40290 0.29990 0.40990
C139 C -0.0253(6) 0.1960(3) 0.4097(2)
H212 H 0.03010 0.21120 0.41330
C140 C -0.0004(6) 0.1510(3) 0.3837(3)
H213 H -0.05320 0.13340 0.38160
H214 H 0.04820 0.11780 0.39470
H215 H 0.01960 0.17300 0.35820
C141 C -0.0621(8) 0.1618(6) 0.4496(3)
H216 H -0.08710 0.19170 0.46470
H217 H -0.01300 0.13190 0.46300
H218 H -0.10940 0.14020 0.44600
C142 C 0.0722(4) 0.2217(3) 0.21057(19)
C143 C -0.0111(4) 0.2479(3) 0.19357(19)
C144 C -0.0413(4) 0.2210(3) 0.1684(2)
C145 C 0.0136(5) 0.1694(4) 0.1585(2)
H219 H -0.00780 0.15050 0.14140
C146 C 0.0992(4) 0.1451(3) 0.1731(2)
C147 C 0.1263(4) 0.1714(3) 0.2000(2)
C148 C -0.1323(5) 0.2466(4) 0.1496(2)
H220 H -0.16390 0.28110 0.16100
C149 C -0.1183(6) 0.2727(5) 0.1065(2)
H221 H -0.08420 0.30640 0.10190
H222 H -0.17700 0.28820 0.09520
H223 H -0.08480 0.24010 0.09480
C150 C -0.1916(5) 0.1985(4) 0.1575(3)
H224 H -0.25070 0.21730 0.14720
H225 H -0.19900 0.18170 0.18520
H226 H -0.16390 0.16520 0.14520
C151 C 0.1574(5) 0.0903(4) 0.1608(2)
H227 H 0.21770 0.08360 0.17160
C152 C 0.1715(5) 0.1036(5) 0.1169(3)
H228 H 0.11430 0.10610 0.10560
H229 H 0.21610 0.07040 0.10980
H230 H 0.19310 0.14290 0.10720
C153 C 0.1177(5) 0.0312(4) 0.1768(3)
H231 H 0.11310 0.02220 0.20480
H232 H 0.15690 -0.00320 0.16860
H233 H 0.05760 0.03700 0.16720
C154 C -0.0655(4) 0.3048(3) 0.20414(18)
C155 C -0.1394(4) 0.2983(3) 0.23183(19)
C156 C -0.1876(4) 0.3505(3) 0.24122(18)
H234 H -0.23650 0.34630 0.25970
C157 C -0.1681(5) 0.4098(3) 0.22473(19)
C158 C -0.0956(4) 0.4140(3) 0.19837(18)
H235 H -0.08090 0.45360 0.18680
C159 C -0.0428(4) 0.3625(3) 0.18803(19)
C160 C -0.1657(4) 0.2361(3) 0.2495(2)
H236 H -0.13520 0.20740 0.23350
C161 C -0.1335(5) 0.2097(3) 0.2896(2)
H237 H -0.06750 0.20120 0.28860
H238 H -0.15650 0.17140 0.30100
H239 H -0.15560 0.23950 0.30520
C162 C -0.2678(5) 0.2386(4) 0.2491(3)
H240 H -0.29910 0.26000 0.26830
H241 H -0.28060 0.19660 0.25520
H242 H -0.28870 0.26100 0.22370
C163 C -0.2301(5) 0.4653(3) 0.2339(2)
H243 H -0.24900 0.45410 0.26170
C164 C -0.1855(6) 0.5217(3) 0.2269(2)
H244 H -0.12950 0.51070 0.24050
H245 H -0.22630 0.55440 0.23630
H246 H -0.17170 0.53650 0.19940
C165 C -0.3147(5) 0.4799(4) 0.2114(2)
H247 H -0.35730 0.51340 0.21920
H248 H -0.34270 0.44310 0.21650
H249 H -0.29870 0.49260 0.18390
C166 C 0.0335(5) 0.3731(3) 0.1576(2)
H250 H 0.06950 0.33180 0.15630
C167 C 0.0972(5) 0.4113(3) 0.1665(2)
H251 H 0.06550 0.45370 0.16460
H252 H 0.14930 0.41160 0.14810
H253 H 0.11780 0.39330 0.19250
C168 C -0.0055(5) 0.4042(4) 0.1178(2)
H254 H -0.05310 0.38310 0.11400
H255 H 0.04250 0.40150 0.09770
H256 H -0.03060 0.44760 0.11660
C169 C 0.2187(4) 0.1498(3) 0.21590(19)
C170 C 0.2915(4) 0.1762(3) 0.19651(19)
C171 C 0.3747(4) 0.1612(3) 0.21288(19)
H257 H 0.42360 0.17920 0.19930
C172 C 0.3880(4) 0.1207(3) 0.24842(19)
C173 C 0.3151(4) 0.0944(3) 0.2665(2)
H258 H 0.32300 0.06610 0.29080
C174 C 0.2319(4) 0.1069(3) 0.2514(2)
C175 C 0.2844(5) 0.2178(3) 0.15572(19)
H259 H 0.22190 0.22110 0.14790
C176 C 0.2986(6) 0.2815(3) 0.1539(2)
H260 H 0.26200 0.29680 0.17460
H261 H 0.28090 0.30880 0.12910
H262 H 0.36240 0.28080 0.15700
C177 C 0.3498(5) 0.1886(4) 0.1274(2)
H263 H 0.33560 0.21110 0.10110
H264 H 0.34380 0.14540 0.13120
H265 H 0.41170 0.19080 0.13180
C178 C 0.4788(4) 0.1027(3) 0.26619(19)
H266 H 0.46730 0.09730 0.29450
C179 C 0.5399(4) 0.1493(3) 0.2529(2)
H267 H 0.55770 0.15260 0.22570
H268 H 0.59380 0.13630 0.26790
H269 H 0.50830 0.18950 0.25630
C180 C 0.5245(5) 0.0394(3) 0.2593(2)
H270 H 0.54680 0.04450 0.23250
H271 H 0.48070 0.01150 0.26510
H272 H 0.57500 0.02220 0.27610
C181 C 0.1573(5) 0.0722(3) 0.2720(2)
H273 H 0.10520 0.08380 0.25510
C182 C 0.1242(5) 0.0875(4) 0.3099(2)
H274 H 0.17140 0.07060 0.32830
H275 H 0.07020 0.06950 0.31970
H276 H 0.10950 0.13240 0.30620
C183 C 0.1916(5) 0.0016(3) 0.2784(3)
H277 H 0.21430 -0.00790 0.25390
H278 H 0.14190 -0.02050 0.28910
H279 H 0.24020 -0.01120 0.29630
Sn5 Sn 0.42424(5) 0.74623(4) 0.08314(2)
Sn6 Sn 0.26130(5) 0.77659(4) 0.05648(2)
Sn7? Sn 0.39192(12) 0.71527(11) 0.04950(7)
Sn8? Sn 0.28177(11) 0.76553(10) 0.09821(5)
Sn9? Sn 0.3834(14) 0.6899(9) 0.0646(6)
Sn10? Sn 0.2845(7) 0.8090(5) 0.0630(3)
C184 C 0.5457(5) 0.6948(4) 0.0568(3)
C185 C 0.5947(5) 0.6509(3) 0.0859(2)
C186 C 0.6818(4) 0.6231(3) 0.0774(2)
C187 C 0.7183(4) 0.6421(3) 0.04013(19)
H280 H 0.77920 0.62530 0.03450
C188 C 0.6712(5) 0.6834(3) 0.0113(2)
C189 C 0.5814(5) 0.7103(3) 0.0193(2)
C190 C 0.7388(5) 0.5727(3) 0.1058(2)
H281 H 0.70110 0.56280 0.13020
C191 C 0.7668(5) 0.5139(3) 0.0918(2)
H282 H 0.71430 0.50390 0.08250
H283 H 0.79100 0.47990 0.11290
H284 H 0.81310 0.52000 0.07090
C192 C 0.8216(5) 0.5926(4) 0.1150(2)
H285 H 0.86280 0.59850 0.09220
H286 H 0.85180 0.56070 0.13580
H287 H 0.80410 0.63140 0.12290
C193 C 0.7211(5) 0.7000(4) -0.0283(2)
H288 H 0.67730 0.72860 -0.04650
C194 C 0.7573(7) 0.6431(5) -0.0438(2)
H289 H 0.80160 0.61480 -0.02670
H290 H 0.78600 0.65570 -0.06940
H291 H 0.70750 0.62230 -0.04530
C195 C 0.7980(6) 0.7335(4) -0.0263(3)
H292 H 0.77450 0.76920 -0.01560
H293 H 0.82500 0.74740 -0.05210
H294 H 0.84390 0.70530 -0.00990
C196 C 0.5474(5) 0.6339(4) 0.1265(3)
C197 C 0.5524(6) 0.6657(4) 0.1544(3)
C198 C 0.5024(6) 0.6499(4) 0.1890(3)
H295 H 0.50410 0.67210 0.20780
C199 C 0.4516(6) 0.6048(5) 0.1973(3)
C200 C 0.4488(5) 0.5733(4) 0.1701(3)
H296 H 0.41360 0.54160 0.17550
C201 C 0.4964(6) 0.5863(4) 0.1344(3)
C202 C 0.6129(6) 0.7127(3) 0.1496(3)
H297 H 0.64520 0.71700 0.12370
C203 C 0.5590(9) 0.7759(6) 0.1523(4)
H298 H 0.51350 0.78960 0.13300
H299 H 0.59980 0.80580 0.14760
H300 H 0.52920 0.77280 0.17780
C204 C 0.6826(8) 0.6917(5) 0.1799(3)
H301 H 0.65230 0.69090 0.20520
H302 H 0.72540 0.72030 0.17470
H303 H 0.71510 0.65020 0.17940
C205 C 0.3988(6) 0.5844(4) 0.2351(3)
H304 H 0.33720 0.58020 0.22970
C206 C 0.3900(8) 0.6331(5) 0.2613(3)
H305 H 0.35280 0.61990 0.28460
H306 H 0.36180 0.67400 0.24690
H307 H 0.45000 0.63500 0.26820
C207 C 0.4447(6) 0.5244(4) 0.2585(3)
H308 H 0.45460 0.49340 0.24350
H309 H 0.40680 0.51110 0.28160
H310 H 0.50270 0.52950 0.26590
C208 C 0.4962(6) 0.5478(4) 0.1056(3)
H311 H 0.53090 0.56590 0.08180
C209 C 0.4030(6) 0.5444(5) 0.0945(3)
H312 H 0.36950 0.52370 0.11710
H313 H 0.40950 0.52120 0.07470
H314 H 0.37030 0.58630 0.08450
C210 C 0.5444(6) 0.4798(4) 0.1216(3)
H315 H 0.60460 0.47990 0.12930
H316 H 0.54990 0.45700 0.10170
H317 H 0.50900 0.46000 0.14380
C211 C 0.5234(5) 0.7516(4) -0.0118(2)
C212 C 0.4690(6) 0.7272(4) -0.0310(3)
C213 C 0.4107(6) 0.7655(4) -0.0576(3)
H318 H 0.37220 0.74810 -0.06920
C214 C 0.4070(5) 0.8289(3) -0.0676(2)
C215 C 0.4616(5) 0.8527(3) -0.0493(2)
H319 H 0.45900 0.89610 -0.05570
C216 C 0.5212(4) 0.8159(3) -0.0213(2)
C217 C 0.4835(11) 0.6574(6) -0.0338(5)
H320 H 0.52110 0.63160 -0.01230
C218 C 0.3917(11) 0.6331(10) -0.0295(6)
H321 H 0.36070 0.64950 -0.05350
H322 H 0.35370 0.64680 -0.00870
H323 H 0.40360 0.58790 -0.02370
C219 C 0.5291(12) 0.6420(9) -0.0720(5)
H324 H 0.51700 0.60210 -0.07360
H325 H 0.59430 0.64020 -0.07220
H326 H 0.50440 0.67420 -0.09390
C220? C 0.4628(9) 0.6571(6) -0.0131(4)
H327? H 0.50330 0.63830 0.00860
C221? C 0.3654(9) 0.6434(8) -0.0025(5)
H328? H 0.33030 0.65740 -0.02550
H329? H 0.33680 0.66510 0.01690
H330? H 0.36800 0.59890 0.00770
C222? C 0.4987(12) 0.6333(9) -0.0497(5)
H331? H 0.48290 0.59270 -0.04710
H332? H 0.56440 0.63010 -0.05270
H333? H 0.47140 0.66230 -0.07230
C223 C 0.3466(5) 0.8681(4) -0.0991(2)
H334 H 0.29370 0.84720 -0.09790
C224 C 0.3093(6) 0.9330(4) -0.0950(3)
H335 H 0.28340 0.93140 -0.06890
H336 H 0.26240 0.95240 -0.11330
H337 H 0.35790 0.95720 -0.10020
C225 C 0.3929(5) 0.8712(4) -0.1390(3)
H338 H 0.44250 0.89430 -0.14220
H339 H 0.34920 0.89210 -0.15850
H340 H 0.41670 0.82940 -0.14190
C226 C 0.5811(5) 0.8454(3) -0.0039(2)
H341 H 0.61980 0.81170 0.01410
C227 C 0.5296(7) 0.8902(5) 0.0194(3)
H342 H 0.49690 0.92650 0.00210
H343 H 0.57230 0.90300 0.03300
H344 H 0.48680 0.86960 0.03790
C228 C 0.6427(6) 0.8795(4) -0.0334(2)
H345 H 0.67650 0.85170 -0.04860
H346 H 0.68490 0.89410 -0.02050
H347 H 0.60680 0.91480 -0.05030
C229 C 0.1370(4) 0.8090(3) 0.0881(2)
C230 C 0.1209(5) 0.8593(3) 0.1047(2)
C231 C 0.0323(4) 0.8849(3) 0.11343(19)
C232 C -0.0376(4) 0.8599(3) 0.10498(19)
H348 H -0.09760 0.87720 0.11150
C233 C -0.0240(4) 0.8111(3) 0.08756(18)
C234 C 0.0657(5) 0.7850(3) 0.07960(18)
C235 C 0.0094(6) 0.9387(4) 0.1325(2)
H349 H 0.06640 0.95410 0.13320
C236 C -0.0556(7) 0.9912(5) 0.1108(3)
H350 H -0.04100 0.99650 0.08330
H351 H -0.05160 1.02910 0.11820
H352 H -0.11700 0.98250 0.11680
C237 C -0.0264(7) 0.9153(5) 0.1751(3)
H353 H -0.02800 0.94710 0.18910
H354 H 0.01380 0.87760 0.18750
H355 H -0.08720 0.90650 0.17540
C238 C -0.1060(5) 0.7903(4) 0.0780(2)
H356 H -0.08460 0.75710 0.06400
C239 C -0.1671(6) 0.8431(4) 0.0516(2)
H357 H -0.18810 0.87660 0.06450
H358 H -0.21900 0.82790 0.04580
H359 H -0.13300 0.85840 0.02770
C240 C -0.1603(5) 0.7631(4) 0.1144(2)
H360 H -0.12250 0.72700 0.12990
H361 H -0.21330 0.75060 0.10740
H362 H -0.17970 0.79420 0.12930
C241 C 0.2005(5) 0.8820(4) 0.1131(2)
C242 C 0.2370(5) 0.8585(4) 0.1494(2)
C243 C 0.3150(6) 0.8779(5) 0.1563(3)
H363 H 0.34120 0.86050 0.18030
C244 C 0.3549(6) 0.9206(4) 0.1298(3)
C245 C 0.3174(5) 0.9438(3) 0.0943(2)
H364 H 0.34420 0.97380 0.07570
C246 C 0.2418(5) 0.9249(3) 0.0848(2)
C247 C 0.1992(7) 0.8093(5) 0.1796(3)
H365 H 0.13530 0.81120 0.17410
C248 C 0.2533(10) 0.7427(5) 0.1785(4)
H366 H 0.31750 0.74130 0.18100
H367 H 0.24480 0.73370 0.15420
H368 H 0.23090 0.71190 0.19980
C249 C 0.2007(10) 0.8160(7) 0.2206(3)
H369 H 0.26320 0.81100 0.22740
H370 H 0.17130 0.78440 0.23840
H371 H 0.16850 0.85700 0.22240
C250? C 0.1992(7) 0.8093(5) 0.1796(3)
H372? H 0.15280 0.79280 0.16940
C251? C 0.2617(15) 0.7575(9) 0.2066(7)
H373? H 0.32330 0.75370 0.19520
H374? H 0.24040 0.71830 0.21040
H375? H 0.26090 0.76760 0.23140
C252? C 0.155(2) 0.8559(13) 0.2049(9)
H376? H 0.20200 0.87400 0.21230
H377? H 0.12450 0.83380 0.22790
H378? H 0.11110 0.88870 0.19000
C253 C 0.4371(6) 0.9422(4) 0.1397(3)
H379 H 0.46400 0.90890 0.16150
C254 C 0.5094(6) 0.9480(5) 0.1086(3)
H380 H 0.52860 0.90840 0.10170
H381 H 0.56080 0.95970 0.11750
H382 H 0.48630 0.97960 0.08610
C255 C 0.4068(6) 0.9992(4) 0.1553(4)
H383 H 0.45870 1.00970 0.16470
H384 H 0.36150 0.99100 0.17640
H385 H 0.38070 1.03380 0.13490
C256 C 0.2024(5) 0.9523(3) 0.0459(2)
H386 H 0.15920 0.92600 0.04300
C257 C 0.2708(6) 0.9547(4) 0.0121(2)
H387 H 0.30810 0.98540 0.01180
H388 H 0.23920 0.96610 -0.01170
H389 H 0.30910 0.91410 0.01450
C258 C 0.1496(6) 1.0171(4) 0.0432(3)
H390 H 0.19060 1.04440 0.04510
H391 H 0.10330 1.01630 0.06420
H392 H 0.12090 1.03230 0.01860
C259 C 0.0844(5) 0.7326(3) 0.0601(2)
C260 C 0.0893(6) 0.7460(4) 0.0194(2)
C261 C 0.1105(7) 0.6982(4) 0.0017(3)
H393 H 0.11250 0.70740 -0.02540
C262 C 0.1289(6) 0.6378(4) 0.0215(2)
C263 C 0.1248(5) 0.6245(4) 0.0610(2)
H394 H 0.13550 0.58270 0.07520
C264 C 0.1049(5) 0.6720(4) 0.0806(2)
C265 C 0.0662(7) 0.8125(4) -0.0066(3)
H395 H 0.05070 0.84170 0.01050
C266 C 0.1437(9) 0.8309(5) -0.0330(3)
H396 H 0.19710 0.82390 -0.01820
H397 H 0.12900 0.87470 -0.04600
H398 H 0.15580 0.80620 -0.05200
C267 C -0.0175(9) 0.8193(5) -0.0300(3)
H399 H -0.03510 0.86250 -0.04370
H400 H -0.06750 0.80600 -0.01250
H401 H -0.00260 0.79360 -0.04850
C268 C 0.1438(8) 0.5860(4) 0.0002(3)
H402 H 0.17680 0.60130 -0.02470
C269 C 0.1996(8) 0.5287(4) 0.0198(3)
H403 H 0.17070 0.51260 0.04480
H404 H 0.25900 0.53690 0.02330
H405 H 0.20660 0.49840 0.00430
C270 C 0.0521(9) 0.5763(5) -0.0097(3)
H406 H 0.06170 0.54880 -0.02710
H407 H 0.01700 0.61620 -0.02220
H408 H 0.01940 0.55790 0.01380
C271 C 0.1014(5) 0.6543(3) 0.1247(2)
H409 H 0.08810 0.69340 0.13350
C272 C 0.1919(5) 0.6171(4) 0.1413(3)
H410 H 0.20350 0.57650 0.13560
H411 H 0.18860 0.61210 0.16910
H412 H 0.24090 0.63940 0.12970
C273 C 0.0267(5) 0.6183(4) 0.1412(3)
H413 H -0.03120 0.64320 0.13260
H414 H 0.02580 0.60840 0.16920
H415 H 0.03710 0.58010 0.13250
C274 C 0.7883(19) 0.8490(12) 0.5585(8)
H416 H 0.81520 0.82320 0.54100
H417 H 0.73280 0.83550 0.57100
H418 H 0.83090 0.84530 0.57800
C275 C 0.766(2) 0.9193(14) 0.5349(9)
H419 H 0.73330 0.92410 0.51160
H420 H 0.73170 0.94650 0.55080
O1 O 0.8588(15) 0.9287(10) 0.5261(6)
C276 C 0.837(2) 0.9961(18) 0.4995(12)
H421 H 0.80470 1.02700 0.51330
H422 H 0.80480 0.99830 0.47650
C277 C 0.942(3) 0.999(2) 0.4908(14)
H423 H 0.97080 0.99120 0.51500
H424 H 0.94890 1.03950 0.47480
H425 H 0.96950 0.96700 0.47720
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 Sn2 2.735 1_555 1_555
Sn2 C52 2.206 1_555 1_555
C1 Sn1 2.201 1_555 1_555
C2 C1 1.398 1_555 1_555
C3 C2 1.408 1_555 1_555
C4 C3 1.397 1_555 1_555
H1 C4 0.950 1_555 1_555
C5 C4 1.381 1_555 1_555
C6 C1 1.400 1_555 1_555
C7 C3 1.520 1_555 1_555
H2 C7 1.001 1_555 1_555
C8 C7 1.558 1_555 1_555
H3 C8 0.980 1_555 1_555
H4 C8 0.978 1_555 1_555
H5 C8 0.981 1_555 1_555
C9 C7 1.509 1_555 1_555
H6 C9 0.981 1_555 1_555
H7 C9 0.982 1_555 1_555
H8 C9 0.981 1_555 1_555
C10 C5 1.528 1_555 1_555
H9 C10 1.000 1_555 1_555
C11 C10 1.516 1_555 1_555
H10 C11 0.980 1_555 1_555
H11 C11 0.980 1_555 1_555
H12 C11 0.980 1_555 1_555
C12 C10 1.540 1_555 1_555
H13 C12 0.981 1_555 1_555
H14 C12 0.978 1_555 1_555
H15 C12 0.982 1_555 1_555
C13 C2 1.516 1_555 1_555
C14 C13 1.403 1_555 1_555
C15 C14 1.404 1_555 1_555
H16 C15 0.949 1_555 1_555
C16 C15 1.359 1_555 1_555
C17 C16 1.374 1_555 1_555
H17 C17 0.950 1_555 1_555
C18 C13 1.390 1_555 1_555
C19 C14 1.518 1_555 1_555
H18 C19 1.000 1_555 1_555
C20 C19 1.533 1_555 1_555
H19 C20 0.979 1_555 1_555
H20 C20 0.979 1_555 1_555
H21 C20 0.981 1_555 1_555
C21 C19 1.539 1_555 1_555
H22 C21 0.980 1_555 1_555
H23 C21 0.979 1_555 1_555
H24 C21 0.980 1_555 1_555
C22 C16 1.546 1_555 1_555
H25 C22 1.001 1_555 1_555
C23 C22 1.661 1_555 1_555
H26 C23 0.979 1_555 1_555
H27 C23 0.981 1_555 1_555
H28 C23 0.981 1_555 1_555
C24 C22 1.512 1_555 1_555
H29 C24 0.979 1_555 1_555
H30 C24 0.979 1_555 1_555
H31 C24 0.981 1_555 1_555
C28 C18 1.557 1_555 1_555
H39 C28 1.001 1_555 1_555
C29 C28 1.506 1_555 1_555
H40 C29 0.980 1_555 1_555
H41 C29 0.980 1_555 1_555
H42 C29 0.979 1_555 1_555
C30 C28 1.500 1_555 1_555
H43 C30 0.980 1_555 1_555
H44 C30 0.981 1_555 1_555
H45 C30 0.978 1_555 1_555
C34 C6 1.524 1_555 1_555
C35 C34 1.407 1_555 1_555
C36 C35 1.406 1_555 1_555
H53 C36 0.950 1_555 1_555
C37 C36 1.394 1_555 1_555
C38 C37 1.386 1_555 1_555
H54 C38 0.950 1_555 1_555
C39 C34 1.395 1_555 1_555
C40 C35 1.522 1_555 1_555
H55 C40 0.999 1_555 1_555
C41 C40 1.516 1_555 1_555
H56 C41 0.981 1_555 1_555
H57 C41 0.983 1_555 1_555
H58 C41 0.980 1_555 1_555
C42 C40 1.537 1_555 1_555
H59 C42 0.981 1_555 1_555
H60 C42 0.980 1_555 1_555
H61 C42 0.980 1_555 1_555
C43 C37 1.512 1_555 1_555
H62 C43 1.000 1_555 1_555
C44 C43 1.489 1_555 1_555
H63 C44 0.980 1_555 1_555
H64 C44 0.979 1_555 1_555
H65 C44 0.980 1_555 1_555
C45 C43 1.465 1_555 1_555
H66 C45 0.980 1_555 1_555
H67 C45 0.979 1_555 1_555
H68 C45 0.980 1_555 1_555
C49 C39 1.513 1_555 1_555
H76 C49 0.999 1_555 1_555
C50 C49 1.532 1_555 1_555
H77 C50 0.980 1_555 1_555
H78 C50 0.981 1_555 1_555
H79 C50 0.981 1_555 1_555
C51 C49 1.526 1_555 1_555
H80 C51 0.981 1_555 1_555
H81 C51 0.981 1_555 1_555
H82 C51 0.980 1_555 1_555
C52 C53 1.410 1_555 1_555
C53 C54 1.392 1_555 1_555
C54 C55 1.397 1_555 1_555
C55 H83 0.949 1_555 1_555
C56 C55 1.367 1_555 1_555
C57 C52 1.424 1_555 1_555
C58 C54 1.503 1_555 1_555
H84 C58 1.000 1_555 1_555
C59 C58 1.549 1_555 1_555
H85 C59 0.979 1_555 1_555
H86 C59 0.980 1_555 1_555
H87 C59 0.980 1_555 1_555
C60 C58 1.490 1_555 1_555
H88 C60 0.982 1_555 1_555
H89 C60 0.981 1_555 1_555
H90 C60 0.980 1_555 1_555
C61 C56 1.529 1_555 1_555
H91 C61 0.999 1_555 1_555
C62 C61 1.538 1_555 1_555
H92 C62 0.980 1_555 1_555
H93 C62 0.980 1_555 1_555
H94 C62 0.983 1_555 1_555
C63 C61 1.527 1_555 1_555
H95 C63 0.980 1_555 1_555
H96 C63 0.979 1_555 1_555
H97 C63 0.980 1_555 1_555
C64 C53 1.498 1_555 1_555
C65 C64 1.408 1_555 1_555
C66 C65 1.407 1_555 1_555
H98 C66 0.953 1_555 1_555
C67 C66 1.374 1_555 1_555
C68 C67 1.405 1_555 1_555
H99 C68 0.948 1_555 1_555
C69 C64 1.419 1_555 1_555
C70 C65 1.498 1_555 1_555
H100 C70 1.000 1_555 1_555
C71 C70 1.531 1_555 1_555
H101 C71 0.979 1_555 1_555
H102 C71 0.979 1_555 1_555
H103 C71 0.980 1_555 1_555
C72 C70 1.526 1_555 1_555
H104 C72 0.980 1_555 1_555
H105 C72 0.981 1_555 1_555
H106 C72 0.980 1_555 1_555
C73 C67 1.533 1_555 1_555
H107 C73 1.000 1_555 1_555
C74 C73 1.517 1_555 1_555
H108 C74 0.982 1_555 1_555
H109 C74 0.980 1_555 1_555
H110 C74 0.980 1_555 1_555
C75 C73 1.535 1_555 1_555
H111 C75 0.979 1_555 1_555
H112 C75 0.981 1_555 1_555
H113 C75 0.979 1_555 1_555
C79 C69 1.517 1_555 1_555
H121 C79 0.999 1_555 1_555
C80 C79 1.498 1_555 1_555
H122 C80 0.980 1_555 1_555
H123 C80 0.982 1_555 1_555
H124 C80 0.980 1_555 1_555
C81 C79 1.536 1_555 1_555
H125 C81 0.980 1_555 1_555
H126 C81 0.982 1_555 1_555
H127 C81 0.979 1_555 1_555
C82 C57 1.483 1_555 1_555
C83 C82 1.431 1_555 1_555
C84 C83 1.385 1_555 1_555
H128 C84 0.953 1_555 1_555
C85 C84 1.372 1_555 1_555
C86 C85 1.382 1_555 1_555
H129 C86 0.951 1_555 1_555
C87 C82 1.384 1_555 1_555
C88 C83 1.527 1_555 1_555
H130 C88 1.001 1_555 1_555
C89 C88 1.516 1_555 1_555
H131 C89 0.980 1_555 1_555
H132 C89 0.980 1_555 1_555
H133 C89 0.979 1_555 1_555
C90 C88 1.522 1_555 1_555
H134 C90 0.982 1_555 1_555
H135 C90 0.980 1_555 1_555
H136 C90 0.979 1_555 1_555
C91 C85 1.562 1_555 1_555
H137 C91 0.999 1_555 1_555
C92 C91 1.464 1_555 1_555
H138 C92 0.980 1_555 1_555
H139 C92 0.981 1_555 1_555
H140 C92 0.981 1_555 1_555
C93 C91 1.461 1_555 1_555
H141 C93 0.980 1_555 1_555
H142 C93 0.979 1_555 1_555
H143 C93 0.979 1_555 1_555
C97 C87 1.515 1_555 1_555
H151 C97 1.000 1_555 1_555
C98 C97 1.491 1_555 1_555
H152 C98 0.980 1_555 1_555
H153 C98 0.981 1_555 1_555
H154 C98 0.981 1_555 1_555
C99 C97 1.561 1_555 1_555
H155 C99 0.980 1_555 1_555
H156 C99 0.980 1_555 1_555
H157 C99 0.980 1_555 1_555
Sn3 Sn4 2.716 1_555 1_555
Sn4 C142 2.196 1_555 1_555
C100 Sn3 2.202 1_555 1_555
C101 C100 1.406 1_555 1_555
C102 C101 1.386 1_555 1_555
C103 C102 1.407 1_555 1_555
H158 C103 0.951 1_555 1_555
C104 C103 1.371 1_555 1_555
C105 C100 1.402 1_555 1_555
C106 C102 1.518 1_555 1_555
H159 C106 1.000 1_555 1_555
C107 C106 1.556 1_555 1_555
H160 C107 0.980 1_555 1_555
H161 C107 0.981 1_555 1_555
H162 C107 0.982 1_555 1_555
C108 C106 1.534 1_555 1_555
H163 C108 0.979 1_555 1_555
H164 C108 0.980 1_555 1_555
H165 C108 0.980 1_555 1_555
C109 C104 1.535 1_555 1_555
H166 C109 1.001 1_555 1_555
C110 C109 1.554 1_555 1_555
H167 C110 0.981 1_555 1_555
H168 C110 0.979 1_555 1_555
H169 C110 0.979 1_555 1_555
C111 C109 1.534 1_555 1_555
H170 C111 0.981 1_555 1_555
H171 C111 0.979 1_555 1_555
H172 C111 0.981 1_555 1_555
C112 C101 1.501 1_555 1_555
C113 C112 1.403 1_555 1_555
C114 C113 1.387 1_555 1_555
H173 C114 0.950 1_555 1_555
C115 C114 1.398 1_555 1_555
C116 C115 1.366 1_555 1_555
H174 C116 0.950 1_555 1_555
C117 C112 1.409 1_555 1_555
C118 C113 1.503 1_555 1_555
H175 C118 1.000 1_555 1_555
C119 C118 1.535 1_555 1_555
H176 C119 0.980 1_555 1_555
H177 C119 0.979 1_555 1_555
H178 C119 0.981 1_555 1_555
C120 C118 1.541 1_555 1_555
H179 C120 0.981 1_555 1_555
H180 C120 0.981 1_555 1_555
H181 C120 0.979 1_555 1_555
C121 C115 1.524 1_555 1_555
H182 C121 1.000 1_555 1_555
C122 C121 1.527 1_555 1_555
H183 C122 0.980 1_555 1_555
H184 C122 0.979 1_555 1_555
H185 C122 0.980 1_555 1_555
C123 C121 1.535 1_555 1_555
H186 C123 0.980 1_555 1_555
H187 C123 0.980 1_555 1_555
H188 C123 0.982 1_555 1_555
C124 C117 1.540 1_555 1_555
H189 C124 1.000 1_555 1_555
C125 C124 1.484 1_555 1_555
H190 C125 0.979 1_555 1_555
H191 C125 0.982 1_555 1_555
H192 C125 0.980 1_555 1_555
C126 C124 1.553 1_555 1_555
H193 C126 0.979 1_555 1_555
H194 C126 0.981 1_555 1_555
H195 C126 0.982 1_555 1_555
C127 C105 1.502 1_555 1_555
C128 C127 1.411 1_555 1_555
C129 C128 1.391 1_555 1_555
H196 C129 0.950 1_555 1_555
C130 C129 1.365 1_555 1_555
C131 C130 1.391 1_555 1_555
H197 C131 0.950 1_555 1_555
C132 C127 1.406 1_555 1_555
C133 C128 1.521 1_555 1_555
H198 C133 1.000 1_555 1_555
C134 C133 1.550 1_555 1_555
H199 C134 0.981 1_555 1_555
H200 C134 0.981 1_555 1_555
H201 C134 0.979 1_555 1_555
C135 C133 1.514 1_555 1_555
H202 C135 0.980 1_555 1_555
H203 C135 0.979 1_555 1_555
H204 C135 0.981 1_555 1_555
C136 C130 1.514 1_555 1_555
H205 C136 0.998 1_555 1_555
C137 C136 1.517 1_555 1_555
H206 C137 0.980 1_555 1_555
H207 C137 0.980 1_555 1_555
H208 C137 0.982 1_555 1_555
C138 C136 1.537 1_555 1_555
H209 C138 0.981 1_555 1_555
H210 C138 0.980 1_555 1_555
H211 C138 0.981 1_555 1_555
C139 C132 1.517 1_555 1_555
H212 C139 1.001 1_555 1_555
C140 C139 1.534 1_555 1_555
H213 C140 0.980 1_555 1_555
H214 C140 0.980 1_555 1_555
H215 C140 0.980 1_555 1_555
C141 C139 1.559 1_555 1_555
H216 C141 0.977 1_555 1_555
H217 C141 0.979 1_555 1_555
H218 C141 0.981 1_555 1_555
C142 C143 1.415 1_555 1_555
C143 C144 1.377 1_555 1_555
C144 C145 1.406 1_555 1_555
C145 H219 0.952 1_555 1_555
C146 C145 1.406 1_555 1_555
C147 C142 1.388 1_555 1_555
C148 C144 1.541 1_555 1_555
H220 C148 0.999 1_555 1_555
C149 C148 1.528 1_555 1_555
H221 C149 0.978 1_555 1_555
H222 C149 0.980 1_555 1_555
H223 C149 0.980 1_555 1_555
C150 C148 1.505 1_555 1_555
H224 C150 0.980 1_555 1_555
H225 C150 0.980 1_555 1_555
H226 C150 0.981 1_555 1_555
C151 C146 1.521 1_555 1_555
H227 C151 0.999 1_555 1_555
C152 C151 1.539 1_555 1_555
H228 C152 0.981 1_555 1_555
H229 C152 0.980 1_555 1_555
H230 C152 0.981 1_555 1_555
C153 C151 1.536 1_555 1_555
H231 C153 0.979 1_555 1_555
H232 C153 0.979 1_555 1_555
H233 C153 0.980 1_555 1_555
C154 C143 1.511 1_555 1_555
C155 C154 1.429 1_555 1_555
C156 C155 1.372 1_555 1_555
H234 C156 0.949 1_555 1_555
C157 C156 1.406 1_555 1_555
C158 C157 1.382 1_555 1_555
H235 C158 0.951 1_555 1_555
C159 C154 1.389 1_555 1_555
C160 C155 1.511 1_555 1_555
H236 C160 1.000 1_555 1_555
C161 C160 1.511 1_555 1_555
H237 C161 0.980 1_555 1_555
H238 C161 0.979 1_555 1_555
H239 C161 0.981 1_555 1_555
C162 C160 1.539 1_555 1_555
H240 C162 0.981 1_555 1_555
H241 C162 0.979 1_555 1_555
H242 C162 0.980 1_555 1_555
C163 C157 1.511 1_555 1_555
H243 C163 0.999 1_555 1_555
C164 C163 1.520 1_555 1_555
H244 C164 0.981 1_555 1_555
H245 C164 0.981 1_555 1_555
H246 C164 0.980 1_555 1_555
C165 C163 1.524 1_555 1_555
H247 C165 0.980 1_555 1_555
H248 C165 0.981 1_555 1_555
H249 C165 0.981 1_555 1_555
C166 C159 1.524 1_555 1_555
H250 C166 1.002 1_555 1_555
C167 C166 1.526 1_555 1_555
H251 C167 0.980 1_555 1_555
H252 C167 0.980 1_555 1_555
H253 C167 0.980 1_555 1_555
C168 C166 1.552 1_555 1_555
H254 C168 0.980 1_555 1_555
H255 C168 0.980 1_555 1_555
H256 C168 0.980 1_555 1_555
C169 C147 1.511 1_555 1_555
C170 C169 1.399 1_555 1_555
C171 C170 1.391 1_555 1_555
H257 C171 0.949 1_555 1_555
C172 C171 1.384 1_555 1_555
C173 C172 1.386 1_555 1_555
H258 C173 0.950 1_555 1_555
C174 C169 1.406 1_555 1_555
C175 C170 1.537 1_555 1_555
H259 C175 0.999 1_555 1_555
C176 C175 1.493 1_555 1_555
H260 C176 0.982 1_555 1_555
H261 C176 0.980 1_555 1_555
H262 C176 0.981 1_555 1_555
C177 C175 1.537 1_555 1_555
H263 C177 0.981 1_555 1_555
H264 C177 0.980 1_555 1_555
H265 C177 0.980 1_555 1_555
C178 C172 1.516 1_555 1_555
H266 C178 1.001 1_555 1_555
C179 C178 1.500 1_555 1_555
H267 C179 0.981 1_555 1_555
H268 C179 0.981 1_555 1_555
H269 C179 0.979 1_555 1_555
C180 C178 1.544 1_555 1_555
H270 C180 0.979 1_555 1_555
H271 C180 0.979 1_555 1_555
H272 C180 0.981 1_555 1_555
C181 C174 1.529 1_555 1_555
H273 C181 1.000 1_555 1_555
C182 C181 1.514 1_555 1_555
H274 C182 0.980 1_555 1_555
H275 C182 0.981 1_555 1_555
H276 C182 0.981 1_555 1_555
C183 C181 1.556 1_555 1_555
H277 C183 0.979 1_555 1_555
H278 C183 0.980 1_555 1_555
H279 C183 0.981 1_555 1_555
Sn5 Sn6 2.642 1_555 1_555
Sn6 C229 2.205 1_555 1_555
C184 Sn5 2.247 1_555 1_555
C185 C184 1.410 1_555 1_555
C186 C185 1.389 1_555 1_555
C187 C186 1.398 1_555 1_555
H280 C187 0.951 1_555 1_555
C188 C187 1.366 1_555 1_555
C189 C184 1.392 1_555 1_555
C190 C186 1.519 1_555 1_555
H281 C190 1.001 1_555 1_555
C191 C190 1.522 1_555 1_555
H282 C191 0.981 1_555 1_555
H283 C191 0.979 1_555 1_555
H284 C191 0.980 1_555 1_555
C192 C190 1.509 1_555 1_555
H285 C192 0.980 1_555 1_555
H286 C192 0.981 1_555 1_555
H287 C192 0.978 1_555 1_555
C193 C188 1.543 1_555 1_555
H288 C193 0.999 1_555 1_555
C194 C193 1.527 1_555 1_555
H289 C194 0.979 1_555 1_555
H290 C194 0.980 1_555 1_555
H291 C194 0.979 1_555 1_555
C195 C193 1.530 1_555 1_555
H292 C195 0.980 1_555 1_555
H293 C195 0.980 1_555 1_555
H294 C195 0.981 1_555 1_555
C196 C185 1.557 1_555 1_555
C197 C196 1.401 1_555 1_555
C198 C197 1.398 1_555 1_555
H295 C198 0.951 1_555 1_555
C199 C198 1.358 1_555 1_555
C200 C199 1.367 1_555 1_555
H296 C200 0.950 1_555 1_555
C201 C196 1.407 1_555 1_555
C202 C197 1.508 1_555 1_555
H297 C202 1.003 1_555 1_555
C203 C202 1.533 1_555 1_555
H298 C203 0.981 1_555 1_555
H299 C203 0.980 1_555 1_555
H300 C203 0.977 1_555 1_555
C204 C202 1.521 1_555 1_555
H301 C204 0.979 1_555 1_555
H302 C204 0.979 1_555 1_555
H303 C204 0.981 1_555 1_555
C205 C199 1.525 1_555 1_555
H304 C205 1.000 1_555 1_555
C206 C205 1.614 1_555 1_555
H305 C206 0.979 1_555 1_555
H306 C206 0.981 1_555 1_555
H307 C206 0.979 1_555 1_555
C207 C205 1.491 1_555 1_555
H308 C207 0.977 1_555 1_555
H309 C207 0.981 1_555 1_555
H310 C207 0.981 1_555 1_555
C208 C201 1.525 1_555 1_555
H311 C208 1.000 1_555 1_555
C209 C208 1.528 1_555 1_555
H312 C209 0.980 1_555 1_555
H313 C209 0.981 1_555 1_555
H314 C209 0.981 1_555 1_555
C210 C208 1.566 1_555 1_555
H315 C210 0.981 1_555 1_555
H316 C210 0.979 1_555 1_555
H317 C210 0.979 1_555 1_555
C211 C189 1.502 1_555 1_555
C212 C211 1.402 1_555 1_555
C213 C212 1.381 1_555 1_555
H318 C213 0.948 1_555 1_555
C214 C213 1.388 1_555 1_555
C215 C214 1.374 1_555 1_555
H319 C215 0.950 1_555 1_555
C216 C211 1.411 1_555 1_555
C217 C212 1.591 1_555 1_555
H320 C217 0.999 1_555 1_555
C218 C217 1.575 1_555 1_555
H321 C218 0.980 1_555 1_555
H322 C218 0.979 1_555 1_555
H323 C218 0.981 1_555 1_555
C219 C217 1.572 1_555 1_555
H324 C219 0.979 1_555 1_555
H325 C219 0.980 1_555 1_555
H326 C219 0.980 1_555 1_555
C223 C214 1.517 1_555 1_555
H334 C223 1.002 1_555 1_555
C224 C223 1.516 1_555 1_555
H335 C224 0.980 1_555 1_555
H336 C224 0.980 1_555 1_555
H337 C224 0.980 1_555 1_555
C225 C223 1.531 1_555 1_555
H338 C225 0.981 1_555 1_555
H339 C225 0.981 1_555 1_555
H340 C225 0.979 1_555 1_555
C226 C216 1.498 1_555 1_555
H341 C226 1.001 1_555 1_555
C227 C226 1.536 1_555 1_555
H342 C227 0.979 1_555 1_555
H343 C227 0.979 1_555 1_555
H344 C227 0.979 1_555 1_555
C228 C226 1.507 1_555 1_555
H345 C228 0.981 1_555 1_555
H346 C228 0.980 1_555 1_555
H347 C228 0.980 1_555 1_555
C229 C230 1.396 1_555 1_555
C230 C231 1.395 1_555 1_555
C231 C232 1.390 1_555 1_555
C232 H348 0.950 1_555 1_555
C233 C232 1.386 1_555 1_555
C234 C229 1.395 1_555 1_555
C235 C231 1.523 1_555 1_555
H349 C235 0.999 1_555 1_555
C236 C235 1.494 1_555 1_555
H350 C236 0.979 1_555 1_555
H351 C236 0.982 1_555 1_555
H352 C236 0.981 1_555 1_555
C237 C235 1.574 1_555 1_555
H353 C237 0.981 1_555 1_555
H354 C237 0.982 1_555 1_555
H355 C237 0.979 1_555 1_555
C238 C233 1.513 1_555 1_555
H356 C238 1.001 1_555 1_555
C239 C238 1.540 1_555 1_555
H357 C239 0.980 1_555 1_555
H358 C239 0.980 1_555 1_555
H359 C239 0.981 1_555 1_555
C240 C238 1.535 1_555 1_555
H360 C240 0.981 1_555 1_555
H361 C240 0.979 1_555 1_555
H362 C240 0.981 1_555 1_555
C241 C230 1.488 1_555 1_555
C242 C241 1.409 1_555 1_555
C243 C242 1.406 1_555 1_555
H363 C243 0.949 1_555 1_555
C244 C243 1.366 1_555 1_555
C245 C244 1.390 1_555 1_555
H364 C245 0.950 1_555 1_555
C246 C241 1.411 1_555 1_555
C247 C242 1.508 1_555 1_555
H365 C247 0.999 1_555 1_555
C248 C247 1.586 1_555 1_555
H366 C248 0.980 1_555 1_555
H367 C248 0.978 1_555 1_555
H368 C248 0.982 1_555 1_555
C249 C247 1.532 1_555 1_555
H369 C249 0.980 1_555 1_555
H370 C249 0.981 1_555 1_555
H371 C249 0.981 1_555 1_555
C253 C244 1.531 1_555 1_555
H379 C253 1.000 1_555 1_555
C254 C253 1.489 1_555 1_555
H380 C254 0.980 1_555 1_555
H381 C254 0.979 1_555 1_555
H382 C254 0.981 1_555 1_555
C255 C253 1.519 1_555 1_555
H383 C255 0.980 1_555 1_555
H384 C255 0.980 1_555 1_555
H385 C255 0.980 1_555 1_555
C256 C246 1.516 1_555 1_555
H386 C256 0.999 1_555 1_555
C257 C256 1.518 1_555 1_555
H387 C257 0.979 1_555 1_555
H388 C257 0.979 1_555 1_555
H389 C257 0.980 1_555 1_555
C258 C256 1.520 1_555 1_555
H390 C258 0.980 1_555 1_555
H391 C258 0.980 1_555 1_555
H392 C258 0.981 1_555 1_555
C259 C234 1.505 1_555 1_555
C260 C259 1.422 1_555 1_555
C261 C260 1.371 1_555 1_555
H393 C261 0.947 1_555 1_555
C262 C261 1.367 1_555 1_555
C263 C262 1.380 1_555 1_555
H394 C263 0.950 1_555 1_555
C264 C259 1.381 1_555 1_555
C265 C260 1.559 1_555 1_555
H395 C265 1.001 1_555 1_555
C266 C265 1.493 1_555 1_555
H396 C266 0.980 1_555 1_555
H397 C266 0.980 1_555 1_555
H398 C266 0.978 1_555 1_555
C267 C265 1.556 1_555 1_555
H399 C267 0.980 1_555 1_555
H400 C267 0.981 1_555 1_555
H401 C267 0.980 1_555 1_555
C268 C262 1.539 1_555 1_555
H402 C268 1.000 1_555 1_555
C269 C268 1.462 1_555 1_555
H403 C269 0.978 1_555 1_555
H404 C269 0.981 1_555 1_555
H405 C269 0.980 1_555 1_555
C270 C268 1.540 1_555 1_555
H406 C270 0.979 1_555 1_555
H407 C270 0.981 1_555 1_555
H408 C270 0.978 1_555 1_555
C271 C264 1.540 1_555 1_555
H409 C271 0.999 1_555 1_555
C272 C271 1.553 1_555 1_555
H410 C272 0.978 1_555 1_555
H411 C272 0.980 1_555 1_555
H412 C272 0.980 1_555 1_555
C273 C271 1.512 1_555 1_555
H413 C273 0.979 1_555 1_555
H414 C273 0.979 1_555 1_555
H415 C273 0.979 1_555 1_555
C274 H416 0.979 1_555 1_555
H417 C274 0.980 1_555 1_555
H418 C274 0.981 1_555 1_555
C275 C274 1.598 1_555 1_555
H419 C275 0.992 1_555 1_555
H420 C275 0.991 1_555 1_555
O1 C275 1.455 1_555 1_555
C276 O1 1.582 1_555 1_555
H421 C276 0.991 1_555 1_555
H422 C276 0.992 1_555 1_555
C277 C276 1.602 1_555 1_555
H423 C277 0.977 1_555 1_555
H424 C277 0.974 1_555 1_555
H425 C277 0.986 1_555 1_555
C5 C6 1.412 1_555 1_555
C17 C18 1.424 1_555 1_555
C38 C39 1.401 1_555 1_555
C56 C57 1.400 1_555 1_555
C68 C69 1.384 1_555 1_555
C86 C87 1.407 1_555 1_555
C104 C105 1.383 1_555 1_555
C116 C117 1.386 1_555 1_555
C131 C132 1.392 1_555 1_555
C146 C147 1.397 1_555 1_555
C158 C159 1.399 1_555 1_555
C173 C174 1.374 1_555 1_555
C188 C189 1.414 1_555 1_555
C200 C201 1.405 1_555 1_555
C215 C216 1.413 1_555 1_555
C233 C234 1.407 1_555 1_555
C245 C246 1.402 1_555 1_555
C263 C264 1.411 1_555 1_555
#END

data_CSD_CIF_NUVXUX
_audit_creation_date 1998-10-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NUVXUX
_chemical_formula_sum 'C96 H146 K1 O6 Sn2'
_chemical_formula_moiety
;
C72 H98 Sn2 1-,C24 H48 K1 O6 1+
;
_journal_coden_Cambridge 4
_journal_volume 119
_journal_year 1997
_journal_page_first 11705
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.M.Olmstead"
"R.S.Simons"
"P.P.Power"
_chemical_name_systematic
;
hexakis(Tetrahydrofuran)-potassium 
bis(2,6-bis(2,4,6-tri-isopropylphenyl)phenyl)-di-tin
;
_chemical_melting_point 393.15
_cell_volume   4642.984
_exptl_crystal_colour 'orange-green'
_exptl_crystal_density_diffrn 1.196
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 130
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.061
_refine_ls_wR_factor_gt 0.061
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.036(3)
_cell_length_b 21.742(4)
_cell_length_c 17.034(3)
_cell_angle_alpha 90
_cell_angle_beta 105.91(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.63
O 0.68
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.4760(1) 0.5253(1) 0.0689(1)
K1 K 1.00000 0.50000 0.50000
C1 C 0.3047(4) 0.5442(2) 0.0055(3)
C2 C 0.2729(4) 0.6033(2) -0.0272(3)
C3 C 0.1656(4) 0.6160(3) -0.0664(3)
C4 C 0.0877(5) 0.5718(3) -0.0745(3)
C5 C 0.1172(4) 0.5149(3) -0.0386(3)
C6 C 0.2235(4) 0.5018(2) 0.0023(3)
C7 C 0.3483(4) 0.6564(2) -0.0140(3)
C8 C 0.3645(5) 0.6902(2) 0.0590(3)
C9 C 0.4272(5) 0.7432(3) 0.0693(3)
C10 C 0.4734(5) 0.7637(2) 0.0095(3)
C11 C 0.4583(5) 0.7289(3) -0.0605(4)
C12 C 0.3969(4) 0.6755(2) -0.0734(3)
C13 C 0.3801(5) 0.6396(3) -0.1524(3)
C14 C 0.2870(6) 0.6660(3) -0.2185(4)
C15 C 0.4798(5) 0.6370(3) -0.1829(4)
C16 C 0.5406(6) 0.8221(3) 0.0196(4)
C17 C 0.5841(8) 0.8436(4) 0.1056(5)
C18 C 0.4803(9) 0.8722(4) -0.0344(7)
C19 C 0.3128(5) 0.6715(3) 0.1243(3)
C20 C 0.3912(6) 0.6724(3) 0.2104(4)
C21 C 0.2135(5) 0.7107(3) 0.1205(4)
C22 C 0.2401(4) 0.4415(3) 0.0471(3)
C23 C 0.2495(4) 0.4410(3) 0.1319(3)
C24 C 0.2461(4) 0.3849(3) 0.1703(3)
C25 C 0.2322(5) 0.3296(3) 0.1291(4)
C26 C 0.2275(5) 0.3309(3) 0.0467(4)
C27 C 0.2322(4) 0.3855(2) 0.0052(3)
C28 C 0.2254(5) 0.3835(3) -0.0847(3)
C29 C 0.3070(5) 0.3382(3) -0.1022(4)
C30 C 0.1127(6) 0.3684(3) -0.1372(4)
C31 C 0.2211(6) 0.2698(3) 0.1717(4)
C32 C 0.3063(7) 0.2233(3) 0.1666(5)
C33 C 0.1097(6) 0.2444(3) 0.1393(5)
C34 C 0.2617(4) 0.5002(3) 0.1804(3)
C35 C 0.3274(5) 0.4931(3) 0.2694(4)
C36 C 0.1548(5) 0.5294(3) 0.1760(4)
O1 O 1.0527(7) 0.4209(3) 0.3965(4)
C37 C 1.1273(14) 0.3770(8) 0.4319(10)
C38 C 1.0991(15) 0.3210(6) 0.3844(10)
C39 C 1.0258(10) 0.3363(7) 0.3161(10)
C40 C 1.0039(14) 0.4023(6) 0.3188(7)
O2 O 1.1030(6) 0.5927(3) 0.4480(4)
C41 C 1.1151(12) 0.5919(5) 0.3720(7)
C42 C 1.1564(8) 0.6495(4) 0.3525(5)
C43 C 1.1740(7) 0.6872(4) 0.4278(6)
C44 C 1.1550(11) 0.6450(5) 0.4900(6)
O3 O 0.8188(8) 0.5229(9) 0.3925(7)
C45 C 0.8052(16) 0.5378(10) 0.3120(11)
C46 C 0.7229(19) 0.5267(18) 0.2803(16)
C47 C 0.6501(12) 0.5216(12) 0.3315(13)
C48 C 0.7150(14) 0.5105(14) 0.3970(13)
H1 H 0.1461(4) 0.6559(3) -0.0879(3)
H2 H 0.0158(5) 0.5801(3) -0.1037(3)
H3 H 0.0643(4) 0.4842(3) -0.0418(3)
H4 H 0.4386(5) 0.7659(3) 0.1186(3)
H5 H 0.4909(5) 0.7418(3) -0.1012(4)
H6 H 0.3611(5) 0.5964(3) -0.1416(3)
H7 H 0.2774(6) 0.6423(3) -0.2689(4)
H8 H 0.3018(6) 0.7091(3) -0.2284(4)
H9 H 0.2218(6) 0.6637(3) -0.2005(4)
H10 H 0.4645(5) 0.6133(3) -0.2338(4)
H11 H 0.5378(5) 0.6172(3) -0.1416(4)
H12 H 0.5012(5) 0.6788(3) -0.1929(4)
H13 H 0.6036(6) 0.8122(3) -0.0009(4)
H14 H 0.6227(8) 0.8098(4) 0.1391(5)
H15 H 0.5253(8) 0.8569(4) 0.1271(5)
H16 H 0.6329(8) 0.8781(4) 0.1071(5)
H17 H 0.4528(9) 0.8566(4) -0.0902(7)
H18 H 0.5281(9) 0.9070(4) -0.0343(7)
H19 H 0.4207(9) 0.8858(4) -0.0139(7)
H20 H 0.2881(5) 0.6281(3) 0.1126(3)
H21 H 0.3538(6) 0.6600(3) 0.2505(4)
H22 H 0.4198(6) 0.7140(3) 0.2230(4)
H23 H 0.4499(6) 0.6437(3) 0.2124(4)
H24 H 0.1816(5) 0.6976(3) 0.1636(4)
H25 H 0.1616(5) 0.7054(3) 0.0671(4)
H26 H 0.2340(5) 0.7541(3) 0.1284(4)
H27 H 0.2538(4) 0.3846(3) 0.2274(3)
H28 H 0.2209(5) 0.2932(3) 0.0176(4)
H29 H 0.2438(5) 0.4254(3) -0.1008(3)
H30 H 0.3008(5) 0.3379(3) -0.1608(4)
H31 H 0.2931(5) 0.2968(3) -0.0847(4)
H32 H 0.3791(5) 0.3510(3) -0.0721(4)
H33 H 0.1119(6) 0.3675(3) -0.1949(4)
H34 H 0.0629(6) 0.3998(3) -0.1289(4)
H35 H 0.0911(6) 0.3281(3) -0.1215(4)
H36 H 0.2316(6) 0.2794(3) 0.2308(4)
H37 H 0.3771(7) 0.2417(3) 0.1883(5)
H38 H 0.2967(7) 0.2116(3) 0.1094(5)
H39 H 0.3001(7) 0.1868(3) 0.1986(5)
H40 H 0.1036(6) 0.2058(3) 0.1673(5)
H41 H 0.0951(6) 0.2368(3) 0.0806(5)
H42 H 0.0581(6) 0.2742(3) 0.1490(5)
H43 H 0.3012(4) 0.5297(3) 0.1542(3)
H44 H 0.3323(5) 0.5329(3) 0.2972(4)
H45 H 0.3992(5) 0.4786(3) 0.2712(4)
H46 H 0.2928(5) 0.4632(3) 0.2968(4)
H47 H 0.1658(5) 0.5675(3) 0.2080(4)
H48 H 0.1116(5) 0.5008(3) 0.1981(4)
H49 H 0.1177(5) 0.5387(3) 0.1190(4)
H50 H 1.1268(14) 0.3698(8) 0.4892(10)
H51 H 1.1995(14) 0.3908(8) 0.4315(10)
H52 H 1.1626(15) 0.3033(6) 0.3715(10)
H53 H 1.0701(15) 0.2901(6) 0.4153(10)
H54 H 0.9596(10) 0.3125(7) 0.3113(10)
H55 H 1.0521(10) 0.3270(7) 0.2681(10)
H56 H 1.0330(14) 0.4249(6) 0.2792(7)
H57 H 0.9261(14) 0.4098(6) 0.3054(7)
H58 H 1.0454(12) 0.5837(5) 0.3322(7)
H59 H 1.1646(12) 0.5584(5) 0.3676(7)
H60 H 1.1047(8) 0.6698(4) 0.3061(5)
H61 H 1.2242(8) 0.6433(4) 0.3380(5)
H62 H 1.2478(7) 0.7033(4) 0.4447(6)
H63 H 1.1236(7) 0.7222(4) 0.4189(6)
H64 H 1.2235(11) 0.6330(5) 0.5290(6)
H65 H 1.1097(11) 0.6650(5) 0.5207(6)
H66 H 0.8190(16) 0.5821(10) 0.3064(11)
H67 H 0.8548(16) 0.5138(10) 0.2892(11)
H68 H 0.7221(19) 0.4873(18) 0.2511(16)
H69 H 0.6953(19) 0.5588(18) 0.2386(16)
H70 H 0.6112(12) 0.5604(12) 0.3331(13)
H71 H 0.5985(12) 0.4875(12) 0.3138(13)
H72 H 0.7095(14) 0.4668(14) 0.4114(13)
H73 H 0.6991(14) 0.5361(14) 0.4403(13)
Sn1B Sn 0.5240(1) 0.4747(1) -0.0689(1)
C1B C 0.6953(4) 0.4558(2) -0.0055(3)
C2B C 0.7271(4) 0.3967(2) 0.0272(3)
C3B C 0.8344(4) 0.3840(3) 0.0664(3)
C4B C 0.9123(5) 0.4282(3) 0.0745(3)
C5B C 0.8828(4) 0.4851(3) 0.0386(3)
C6B C 0.7765(4) 0.4982(2) -0.0023(3)
C22B C 0.7599(4) 0.5585(3) -0.0471(3)
C23B C 0.7505(4) 0.5590(3) -0.1319(3)
C24B C 0.7539(4) 0.6151(3) -0.1703(3)
C25B C 0.7678(5) 0.6704(3) -0.1291(4)
C26B C 0.7725(5) 0.6691(3) -0.0467(4)
C27B C 0.7678(4) 0.6145(2) -0.0052(3)
C28B C 0.7746(5) 0.6165(3) 0.0847(3)
C29B C 0.6930(5) 0.6618(3) 0.1022(4)
H30B H 0.6992(5) 0.6621(3) 0.1608(4)
H31B H 0.7069(5) 0.7032(3) 0.0847(4)
H32B H 0.6209(5) 0.6490(3) 0.0721(4)
C30B C 0.8873(6) 0.6316(3) 0.1372(4)
H33B H 0.8881(6) 0.6325(3) 0.1949(4)
H34B H 0.9371(6) 0.6002(3) 0.1289(4)
H35B H 0.9089(6) 0.6719(3) 0.1215(4)
H29B H 0.7562(5) 0.5746(3) 0.1008(3)
H28B H 0.7791(5) 0.7068(3) -0.0176(4)
C31B C 0.7789(6) 0.7302(3) -0.1717(4)
C32B C 0.6937(7) 0.7767(3) -0.1666(5)
H37B H 0.6229(7) 0.7583(3) -0.1883(5)
H38B H 0.7033(7) 0.7884(3) -0.1094(5)
H39B H 0.6999(7) 0.8132(3) -0.1986(5)
C33B C 0.8903(6) 0.7556(3) -0.1393(5)
H40B H 0.8964(6) 0.7942(3) -0.1673(5)
H41B H 0.9049(6) 0.7632(3) -0.0806(5)
H42B H 0.9419(6) 0.7258(3) -0.1490(5)
H36B H 0.7684(6) 0.7206(3) -0.2308(4)
H27B H 0.7462(4) 0.6154(3) -0.2274(3)
C34B C 0.7383(4) 0.4998(3) -0.1804(3)
C35B C 0.6726(5) 0.5069(3) -0.2694(4)
H44B H 0.6677(5) 0.4671(3) -0.2972(4)
H45B H 0.6008(5) 0.5214(3) -0.2712(4)
H46B H 0.7072(5) 0.5368(3) -0.2968(4)
C36B C 0.8452(5) 0.4706(3) -0.1760(4)
H47B H 0.8342(5) 0.4325(3) -0.2080(4)
H48B H 0.8884(5) 0.4992(3) -0.1981(4)
H49B H 0.8823(5) 0.4613(3) -0.1190(4)
H43B H 0.6988(4) 0.4703(3) -0.1542(3)
H3B H 0.9357(4) 0.5158(3) 0.0418(3)
H2B H 0.9842(5) 0.4199(3) 0.1037(3)
H1B H 0.8539(4) 0.3441(3) 0.0879(3)
C7B C 0.6517(4) 0.3436(2) 0.0140(3)
C8B C 0.6355(5) 0.3098(2) -0.0590(3)
C9B C 0.5728(5) 0.2568(3) -0.0693(3)
C10B C 0.5266(5) 0.2363(2) -0.0095(3)
C11B C 0.5417(5) 0.2711(3) 0.0605(4)
C12B C 0.6031(4) 0.3245(2) 0.0734(3)
C13B C 0.6199(5) 0.3604(3) 0.1524(3)
C14B C 0.7130(6) 0.3340(3) 0.2185(4)
H7B H 0.7226(6) 0.3577(3) 0.2689(4)
H8B H 0.6982(6) 0.2909(3) 0.2284(4)
H9B H 0.7782(6) 0.3363(3) 0.2005(4)
C15B C 0.5202(5) 0.3630(3) 0.1829(4)
H10B H 0.5355(5) 0.3867(3) 0.2338(4)
H11B H 0.4622(5) 0.3828(3) 0.1416(4)
H12B H 0.4988(5) 0.3212(3) 0.1929(4)
H6B H 0.6389(5) 0.4036(3) 0.1416(3)
H5B H 0.5091(5) 0.2582(3) 0.1012(4)
C16B C 0.4594(6) 0.1779(3) -0.0196(4)
C17B C 0.4159(8) 0.1564(4) -0.1056(5)
H14B H 0.3773(8) 0.1902(4) -0.1391(5)
H15B H 0.4747(8) 0.1431(4) -0.1271(5)
H16B H 0.3671(8) 0.1219(4) -0.1071(5)
C18B C 0.5197(9) 0.1278(4) 0.0344(7)
H17B H 0.5472(9) 0.1434(4) 0.0902(7)
H18B H 0.4719(9) 0.0930(4) 0.0343(7)
H19B H 0.5793(9) 0.1142(4) 0.0139(7)
H13B H 0.3964(6) 0.1878(3) 0.0009(4)
H4B H 0.5614(5) 0.2341(3) -0.1186(3)
C19B C 0.6872(5) 0.3285(3) -0.1243(3)
C20B C 0.6088(6) 0.3276(3) -0.2104(4)
H21B H 0.6462(6) 0.3400(3) -0.2505(4)
H22B H 0.5802(6) 0.2860(3) -0.2230(4)
H23B H 0.5501(6) 0.3563(3) -0.2124(4)
C21B C 0.7865(5) 0.2893(3) -0.1205(4)
H24B H 0.8184(5) 0.3024(3) -0.1636(4)
H25B H 0.8384(5) 0.2946(3) -0.0671(4)
H26B H 0.7660(5) 0.2459(3) -0.1284(4)
H20B H 0.7119(5) 0.3719(3) -0.1126(3)
O1B O 0.9473(7) 0.5791(3) 0.6035(4)
C37B C 0.8727(14) 0.6230(8) 0.5681(10)
C38B C 0.9009(15) 0.6790(6) 0.6156(10)
C39B C 0.9742(10) 0.6637(7) 0.6839(10)
C40B C 0.9961(14) 0.5977(6) 0.6812(7)
H56B H 0.9670(14) 0.5751(6) 0.7208(7)
H57B H 1.0739(14) 0.5902(6) 0.6946(7)
H54B H 1.0404(10) 0.6875(7) 0.6887(10)
H55B H 0.9479(10) 0.6730(7) 0.7319(10)
H52B H 0.8374(15) 0.6967(6) 0.6285(10)
H53B H 0.9299(15) 0.7099(6) 0.5847(10)
H50B H 0.8732(14) 0.6302(8) 0.5108(10)
H51B H 0.8005(14) 0.6092(8) 0.5685(10)
O2B O 0.8970(6) 0.4073(3) 0.5520(4)
C41B C 0.8849(12) 0.4081(5) 0.6280(7)
C42B C 0.8436(8) 0.3505(4) 0.6475(5)
C43B C 0.8260(7) 0.3128(4) 0.5722(6)
C44B C 0.8450(11) 0.3550(5) 0.5100(6)
H64B H 0.7765(11) 0.3670(5) 0.4710(6)
H65B H 0.8903(11) 0.3350(5) 0.4793(6)
H62B H 0.7522(7) 0.2967(4) 0.5553(6)
H63B H 0.8764(7) 0.2778(4) 0.5811(6)
H60B H 0.8953(8) 0.3302(4) 0.6939(5)
H61B H 0.7758(8) 0.3567(4) 0.6620(5)
H58B H 0.9546(12) 0.4163(5) 0.6678(7)
H59B H 0.8354(12) 0.4416(5) 0.6324(7)
O3B O 1.1812(8) 0.4771(9) 0.6075(7)
C45B C 1.1948(16) 0.4622(10) 0.6880(11)
C46B C 1.2771(19) 0.4733(18) 0.7197(16)
C47B C 1.3499(12) 0.4784(12) 0.6685(13)
C48B C 1.2850(14) 0.4895(14) 0.6030(13)
H72B H 1.2905(14) 0.5332(14) 0.5886(13)
H73B H 1.3009(14) 0.4639(14) 0.5597(13)
H70B H 1.3888(12) 0.4396(12) 0.6669(13)
H71B H 1.4015(12) 0.5125(12) 0.6862(13)
H68B H 1.2779(19) 0.5127(18) 0.7489(16)
H69B H 1.3047(19) 0.4412(18) 0.7614(16)
H66B H 1.1810(16) 0.4179(10) 0.6936(11)
H67B H 1.1452(16) 0.4862(10) 0.7108(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.236 1_555 1_555
K1 O1 2.684 1_555 1_555
C1 C2 1.417 1_555 1_555
C2 C3 1.402 1_555 1_555
C3 C4 1.377 1_555 1_555
C4 C5 1.387 1_555 1_555
C5 C6 1.399 1_555 1_555
C6 C1 1.393 1_555 1_555
C7 C2 1.493 1_555 1_555
C8 C7 1.410 1_555 1_555
C9 C8 1.396 1_555 1_555
C10 C9 1.391 1_555 1_555
C11 C10 1.380 1_555 1_555
C12 C7 1.396 1_555 1_555
C13 C12 1.519 1_555 1_555
C14 C13 1.523 1_555 1_555
C15 C13 1.527 1_555 1_555
C16 C10 1.525 1_555 1_555
C17 C16 1.494 1_555 1_555
C18 C16 1.501 1_555 1_555
C19 C8 1.506 1_555 1_555
C20 C19 1.541 1_555 1_555
C21 C19 1.536 1_555 1_555
C22 C6 1.502 1_555 1_555
C23 C22 1.416 1_555 1_555
C24 C23 1.390 1_555 1_555
C25 C24 1.379 1_555 1_555
C26 C25 1.388 1_555 1_555
C27 C22 1.401 1_555 1_555
C28 C27 1.510 1_555 1_555
C29 C28 1.538 1_555 1_555
C30 C28 1.532 1_555 1_555
C31 C25 1.515 1_555 1_555
C32 C31 1.522 1_555 1_555
C33 C31 1.510 1_555 1_555
C34 C23 1.514 1_555 1_555
C35 C34 1.531 1_555 1_555
C36 C34 1.514 1_555 1_555
O1 C37 1.378 1_555 1_555
C37 C38 1.452 1_555 1_555
C38 C39 1.330 1_555 1_555
C39 C40 1.466 1_555 1_555
C40 O1 1.363 1_555 1_555
O2 K1 2.702 1_555 1_555
C41 O2 1.347 1_555 1_555
C42 C41 1.438 1_555 1_555
C43 C42 1.486 1_555 1_555
C44 O2 1.414 1_555 1_555
O3 K1 2.609 1_555 1_555
C45 O3 1.372 1_555 1_555
C46 C45 1.088 1_555 1_555
C47 C46 1.459 1_555 1_555
C48 O3 1.402 1_555 1_555
H1 C3 0.949 1_555 1_555
H2 C4 0.950 1_555 1_555
H3 C5 0.950 1_555 1_555
H4 C9 0.950 1_555 1_555
H5 C11 0.949 1_555 1_555
H6 C13 1.001 1_555 1_555
H7 C14 0.979 1_555 1_555
H8 C14 0.981 1_555 1_555
H9 C14 0.981 1_555 1_555
H10 C15 0.981 1_555 1_555
H11 C15 0.980 1_555 1_555
H12 C15 0.979 1_555 1_555
H13 C16 1.000 1_555 1_555
H14 C17 0.981 1_555 1_555
H15 C17 0.979 1_555 1_555
H16 C17 0.979 1_555 1_555
H17 C18 0.980 1_555 1_555
H18 C18 0.980 1_555 1_555
H19 C18 0.981 1_555 1_555
H20 C19 0.999 1_555 1_555
H21 C20 0.980 1_555 1_555
H22 C20 0.979 1_555 1_555
H23 C20 0.981 1_555 1_555
H24 C21 0.980 1_555 1_555
H25 C21 0.980 1_555 1_555
H26 C21 0.980 1_555 1_555
H27 C24 0.950 1_555 1_555
H28 C26 0.950 1_555 1_555
H29 C28 0.999 1_555 1_555
H30 C29 0.979 1_555 1_555
H31 C29 0.981 1_555 1_555
H32 C29 0.980 1_555 1_555
H33 C30 0.980 1_555 1_555
H34 C30 0.979 1_555 1_555
H35 C30 0.980 1_555 1_555
H36 C31 1.000 1_555 1_555
H37 C32 0.981 1_555 1_555
H38 C32 0.981 1_555 1_555
H39 C32 0.979 1_555 1_555
H40 C33 0.979 1_555 1_555
H41 C33 0.979 1_555 1_555
H42 C33 0.980 1_555 1_555
H43 C34 1.001 1_555 1_555
H44 C35 0.980 1_555 1_555
H45 C35 0.980 1_555 1_555
H46 C35 0.979 1_555 1_555
H47 C36 0.980 1_555 1_555
H48 C36 0.981 1_555 1_555
H49 C36 0.980 1_555 1_555
H50 C37 0.990 1_555 1_555
H51 C37 0.990 1_555 1_555
H52 C38 0.991 1_555 1_555
H53 C38 0.990 1_555 1_555
H54 C39 0.990 1_555 1_555
H55 C39 0.990 1_555 1_555
H56 C40 0.990 1_555 1_555
H57 C40 0.990 1_555 1_555
H58 C41 0.990 1_555 1_555
H59 C41 0.989 1_555 1_555
H60 C42 0.991 1_555 1_555
H61 C42 0.990 1_555 1_555
H62 C43 0.990 1_555 1_555
H63 C43 0.990 1_555 1_555
H64 C44 0.991 1_555 1_555
H65 C44 0.990 1_555 1_555
H66 C45 0.989 1_555 1_555
H67 C45 0.989 1_555 1_555
H68 C46 0.989 1_555 1_555
H69 C46 0.990 1_555 1_555
H70 C47 0.988 1_555 1_555
H71 C47 0.991 1_555 1_555
H72 C48 0.989 1_555 1_555
H73 C48 0.990 1_555 1_555
Sn1B Sn1 2.814 1_555 1_555
C1B Sn1B 2.236 1_555 1_555
C2B C1B 1.417 1_555 1_555
C3B C2B 1.402 1_555 1_555
C4B C3B 1.377 1_555 1_555
C5B C4B 1.387 1_555 1_555
C6B C1B 1.393 1_555 1_555
C22B C6B 1.502 1_555 1_555
C23B C22B 1.416 1_555 1_555
C24B C23B 1.390 1_555 1_555
C25B C24B 1.379 1_555 1_555
C26B C25B 1.388 1_555 1_555
C27B C22B 1.401 1_555 1_555
C28B C27B 1.510 1_555 1_555
C29B C28B 1.538 1_555 1_555
H30B C29B 0.979 1_555 1_555
H31B C29B 0.981 1_555 1_555
H32B C29B 0.980 1_555 1_555
C30B C28B 1.532 1_555 1_555
H33B C30B 0.980 1_555 1_555
H34B C30B 0.979 1_555 1_555
H35B C30B 0.980 1_555 1_555
H29B C28B 0.999 1_555 1_555
H28B C26B 0.950 1_555 1_555
C31B C25B 1.515 1_555 1_555
C32B C31B 1.522 1_555 1_555
H37B C32B 0.981 1_555 1_555
H38B C32B 0.981 1_555 1_555
H39B C32B 0.979 1_555 1_555
C33B C31B 1.510 1_555 1_555
H40B C33B 0.979 1_555 1_555
H41B C33B 0.979 1_555 1_555
H42B C33B 0.980 1_555 1_555
H36B C31B 1.000 1_555 1_555
H27B C24B 0.950 1_555 1_555
C34B C23B 1.514 1_555 1_555
C35B C34B 1.531 1_555 1_555
H44B C35B 0.980 1_555 1_555
H45B C35B 0.980 1_555 1_555
H46B C35B 0.979 1_555 1_555
C36B C34B 1.514 1_555 1_555
H47B C36B 0.980 1_555 1_555
H48B C36B 0.981 1_555 1_555
H49B C36B 0.980 1_555 1_555
H43B C34B 1.001 1_555 1_555
H3B C5B 0.950 1_555 1_555
H2B C4B 0.950 1_555 1_555
H1B C3B 0.949 1_555 1_555
C7B C2B 1.493 1_555 1_555
C8B C7B 1.410 1_555 1_555
C9B C8B 1.396 1_555 1_555
C10B C9B 1.391 1_555 1_555
C11B C10B 1.380 1_555 1_555
C12B C7B 1.396 1_555 1_555
C13B C12B 1.519 1_555 1_555
C14B C13B 1.523 1_555 1_555
H7B C14B 0.979 1_555 1_555
H8B C14B 0.981 1_555 1_555
H9B C14B 0.981 1_555 1_555
C15B C13B 1.527 1_555 1_555
H10B C15B 0.981 1_555 1_555
H11B C15B 0.980 1_555 1_555
H12B C15B 0.979 1_555 1_555
H6B C13B 1.001 1_555 1_555
H5B C11B 0.949 1_555 1_555
C16B C10B 1.525 1_555 1_555
C17B C16B 1.494 1_555 1_555
H14B C17B 0.981 1_555 1_555
H15B C17B 0.979 1_555 1_555
H16B C17B 0.979 1_555 1_555
C18B C16B 1.501 1_555 1_555
H17B C18B 0.980 1_555 1_555
H18B C18B 0.980 1_555 1_555
H19B C18B 0.981 1_555 1_555
H13B C16B 1.000 1_555 1_555
H4B C9B 0.950 1_555 1_555
C19B C8B 1.506 1_555 1_555
C20B C19B 1.541 1_555 1_555
H21B C20B 0.980 1_555 1_555
H22B C20B 0.979 1_555 1_555
H23B C20B 0.981 1_555 1_555
C21B C19B 1.536 1_555 1_555
H24B C21B 0.980 1_555 1_555
H25B C21B 0.980 1_555 1_555
H26B C21B 0.980 1_555 1_555
H20B C19B 0.999 1_555 1_555
O1B K1 2.684 1_555 1_555
C37B O1B 1.378 1_555 1_555
C38B C37B 1.452 1_555 1_555
C39B C38B 1.330 1_555 1_555
C40B O1B 1.363 1_555 1_555
H56B C40B 0.990 1_555 1_555
H57B C40B 0.990 1_555 1_555
H54B C39B 0.990 1_555 1_555
H55B C39B 0.990 1_555 1_555
H52B C38B 0.991 1_555 1_555
H53B C38B 0.990 1_555 1_555
H50B C37B 0.990 1_555 1_555
H51B C37B 0.990 1_555 1_555
O2B K1 2.702 1_555 1_555
C41B O2B 1.347 1_555 1_555
C42B C41B 1.438 1_555 1_555
C43B C42B 1.486 1_555 1_555
C44B O2B 1.414 1_555 1_555
H64B C44B 0.991 1_555 1_555
H65B C44B 0.990 1_555 1_555
H62B C43B 0.990 1_555 1_555
H63B C43B 0.990 1_555 1_555
H60B C42B 0.991 1_555 1_555
H61B C42B 0.990 1_555 1_555
H58B C41B 0.990 1_555 1_555
H59B C41B 0.989 1_555 1_555
O3B K1 2.609 1_555 1_555
C45B O3B 1.372 1_555 1_555
C46B C45B 1.088 1_555 1_555
C47B C46B 1.459 1_555 1_555
C48B O3B 1.402 1_555 1_555
H72B C48B 0.989 1_555 1_555
H73B C48B 0.990 1_555 1_555
H70B C47B 0.988 1_555 1_555
H71B C47B 0.991 1_555 1_555
H68B C46B 0.989 1_555 1_555
H69B C46B 0.990 1_555 1_555
H66B C45B 0.989 1_555 1_555
H67B C45B 0.989 1_555 1_555
C11 C12 1.393 1_555 1_555
C26 C27 1.392 1_555 1_555
C43 C44 1.473 1_555 1_555
C47 C48 1.225 1_555 1_555
C5B C6B 1.399 1_555 1_555
C26B C27B 1.392 1_555 1_555
C11B C12B 1.393 1_555 1_555
C39B C40B 1.466 1_555 1_555
C43B C44B 1.473 1_555 1_555
C47B C48B 1.225 1_555 1_555
#END

data_CSD_CIF_NUVYAE
_audit_creation_date 1998-10-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NUVYAE
_chemical_formula_sum 'C112 H162 K1 O11 Sn2'
_chemical_formula_moiety
;
C32 H48 K1 O9 1+,C72 H98 Sn2 1-,2(C4 H8 O1)
;
_journal_coden_Cambridge 4
_journal_volume 119
_journal_year 1997
_journal_page_first 11705
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.M.Olmstead"
"R.S.Simons"
"P.P.Power"
_chemical_name_systematic
;
(Dibenzo-18-crown-6)-tris(tetrahydrofuran)-potassium 
bis(2,6-bis(2,4,6-tri-isopropylphenyl)phenyl)-di-tin tetrahydrofuran solvate
;
_chemical_melting_point 398.15
_cell_volume   5444.379
_exptl_crystal_colour 'red-green'
_exptl_crystal_density_diffrn 1.196
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 130
_refine_special_details
;
The Sn1 moiety is disordered equally over two positions. C53 and C69 are 
disordered over two positions.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0882
_refine_ls_wR_factor_gt 0.0882
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 15.111(3)
_cell_length_b 15.812(3)
_cell_length_c 23.189(5)
_cell_angle_alpha 81.16(3)
_cell_angle_beta 84.07(3)
_cell_angle_gamma 87.92(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.93
O 0.68
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.3130(1) 0.7066(1) 0.2921(1)
O1 O 0.4202(4) 0.8469(4) 0.2911(3)
O2 O 0.2415(4) 0.8398(4) 0.3462(3)
O3 O 0.1316(4) 0.7080(4) 0.3302(3)
O4 O 0.1871(4) 0.5984(4) 0.2623(2)
O5 O 0.3680(4) 0.5964(4) 0.2143(2)
O6 O 0.4831(4) 0.7258(4) 0.2332(3)
C1 C 0.5453(6) 0.7678(6) 0.2576(4)
C2 C 0.6347(7) 0.7513(7) 0.2528(5)
C3 C 0.6925(8) 0.7986(8) 0.2783(5)
C4 C 0.6581(7) 0.8612(7) 0.3091(5)
C5 C 0.5680(6) 0.8770(6) 0.3147(4)
C6 C 0.5109(6) 0.8328(6) 0.2888(4)
C7 C 0.3831(7) 0.9064(7) 0.3284(5)
C8 C 0.2862(7) 0.9173(7) 0.3231(5)
C9 C 0.1477(6) 0.8507(7) 0.3423(5)
C10 C 0.1022(6) 0.7705(7) 0.3668(4)
C11 C 0.0926(6) 0.6291(6) 0.3438(4)
C12 C 0.0285(6) 0.6065(7) 0.3899(4)
C13 C -0.0060(7) 0.5247(7) 0.3991(5)
C14 C 0.0220(6) 0.4666(7) 0.3619(4)
C15 C 0.0867(6) 0.4888(6) 0.3165(4)
C16 C 0.1228(5) 0.5700(6) 0.3058(4)
C17 C 0.2236(6) 0.5369(6) 0.2260(4)
C18 C 0.2950(6) 0.5796(6) 0.1831(4)
C19 C 0.4422(6) 0.6261(6) 0.1738(4)
C20 C 0.5141(6) 0.6518(6) 0.2072(4)
O7 O 0.2499(7) 0.8064(7) 0.1952(5)
C21 C 0.1629(13) 0.8028(14) 0.1790(9)
C22 C 0.1475(21) 0.8668(25) 0.1362(16)
C23 C 0.2359(19) 0.8847(20) 0.1122(12)
C24 C 0.3101(11) 0.8516(12) 0.1508(8)
O8 O 0.3072(8) 0.5385(8) 0.3703(6)
C25 C 0.2558(13) 0.4997(13) 0.4239(9)
C26 C 0.3193(18) 0.4368(19) 0.4502(12)
C27 C 0.4076(15) 0.4384(16) 0.4116(10)
C28 C 0.3839(12) 0.4948(13) 0.3563(8)
O9 O 0.4256(9) 0.6974(9) 0.3902(6)
C29 C 0.3643(18) 0.6921(19) 0.4408(12)
C30 C 0.4200(21) 0.6993(22) 0.4893(14)
C31 C 0.5119(17) 0.6520(18) 0.4711(11)
C32 C 0.5178(13) 0.6791(14) 0.4037(9)
O10 O 0.8668(9) 0.7009(10) 0.2166(6)
C33 C 0.9437(15) 0.6536(16) 0.2313(10)
C34 C 0.9866(13) 0.6304(13) 0.1744(8)
C35 C 0.9494(12) 0.7024(12) 0.1273(8)
C36 C 0.8918(11) 0.7552(12) 0.1665(7)
O11 O 0.6275(18) 0.5106(24) 0.3809(16)
C37 C 0.7001(25) 0.5585(23) 0.3976(14)
C38 C 0.7505(19) 0.5830(18) 0.3473(13)
C39 C 0.7531(18) 0.4978(20) 0.3308(13)
C40 C 0.6651(24) 0.4473(21) 0.3459(17)
Sn1 Sn 0.4139(1) 0.5238(1) 0.0195(1)
C41 C 0.3476(9) 0.4666(8) -0.0500(6)
C42 C 0.3215(9) 0.3784(8) -0.0450(5)
C43 C 0.2802(10) 0.3541(9) -0.0910(6)
C44 C 0.2595(12) 0.4117(10) -0.1387(7)
C45 C 0.2789(11) 0.4972(10) -0.1419(7)
C46 C 0.3233(9) 0.5238(7) -0.0972(6)
C47 C 0.3323(9) 0.6198(8) -0.1029(6)
C48 C 0.2671(9) 0.6686(9) -0.0739(7)
C49 C 0.2683(10) 0.7571(9) -0.0877(7)
C50 C 0.3301(10) 0.8006(9) -0.1299(7)
C51 C 0.396(1) 0.7505(9) -0.1557(7)
C52 C 0.4002(9) 0.6617(9) -0.1417(7)
C53 C 0.4735(9) 0.6106(10) -0.1717(7)
C54 C 0.4557(15) 0.6010(15) -0.2329(8)
C55 C 0.5643(13) 0.6443(20) -0.1707(15)
C56 C 0.3257(12) 0.896(1) -0.1480(8)
C57 C 0.2324(15) 0.9255(15) -0.1654(11)
C58 C 0.3516(15) 0.9441(13) -0.1024(10)
C59 C 0.1968(10) 0.6270(11) -0.0281(6)
C60 C 0.1112(13) 0.6146(19) -0.0549(10)
C61 C 0.1778(13) 0.6731(13) 0.0247(7)
C62 C 0.3266(8) 0.3172(8) 0.0096(6)
C63 C 0.2594(8) 0.3174(9) 0.0558(6)
C64 C 0.2580(11) 0.2550(11) 0.1031(7)
C65 C 0.3232(11) 0.1914(11) 0.1092(7)
C66 C 0.3910(11) 0.1909(11) 0.0648(7)
C67 C 0.3947(9) 0.2518(10) 0.0144(6)
C68 C 0.4678(13) 0.2449(18) -0.0341(10)
C69 C 0.4536(12) 0.1785(12) -0.0720(8)
C70 C 0.5602(10) 0.2365(12) -0.0112(8)
C71 C 0.3175(10) 0.1239(15) 0.1634(10)
C72 C 0.3944(12) 0.0790(15) 0.1817(10)
C73 C 0.2277(11) 0.0816(12) 0.1795(8)
C74 C 0.1799(10) 0.3810(12) 0.0516(8)
C75 C 0.1577(13) 0.4237(12) 0.1027(8)
C76 C 0.1009(11) 0.3359(14) 0.0335(9)
C77? C 0.3624(10) 0.5246(9) -0.0692(6)
C78? C 0.3151(9) 0.4498(8) -0.0743(5)
C79? C 0.2872(11) 0.441(1) -0.1296(6)
C80? C 0.3008(11) 0.5034(10) -0.1767(7)
C81? C 0.3407(10) 0.5797(9) -0.1709(6)
C82? C 0.3714(10) 0.5898(8) -0.1175(6)
C83? C 0.4074(8) 0.6769(8) -0.1146(7)
C84? C 0.3506(8) 0.7374(9) -0.0896(7)
C85? C 0.3797(10) 0.8204(9) -0.0934(8)
C86? C 0.4651(11) 0.8456(9) -0.1172(8)
C87? C 0.5188(10) 0.7843(9) -0.1411(7)
C88? C 0.4937(8) 0.6998(8) -0.1388(6)
C89? C 0.5596(14) 0.6376(20) -0.1640(12)
C90? C 0.5575(13) 0.6420(15) -0.2297(8)
C91? C 0.6526(10) 0.6441(11) -0.1483(8)
C92? C 0.4981(15) 0.9349(11) -0.1224(9)
C93? C 0.4661(22) 0.9818(17) -0.0721(11)
C94? C 0.4974(26) 0.9862(19) -0.1803(11)
C95? C 0.2562(10) 0.7141(14) -0.0630(8)
C96? C 0.1886(13) 0.7532(17) -0.1052(9)
C97? C 0.2340(14) 0.7450(16) -0.0037(8)
C98? C 0.2833(9) 0.3857(7) -0.0236(6)
C99? C 0.2072(10) 0.4031(9) 0.0144(7)
C100? C 0.1696(13) 0.3376(11) 0.0539(9)
C101? C 0.2016(13) 0.2545(11) 0.0583(9)
C102? C 0.2772(11) 0.2381(11) 0.0231(8)
C103? C 0.3182(9) 0.3009(8) -0.0178(7)
C104? C 0.3984(9) 0.2762(10) -0.0575(7)
C105? C 0.3727(13) 0.2135(12) -0.0965(8)
C106? C 0.4748(14) 0.2395(20) -0.0214(12)
C107? C 0.1552(15) 0.1795(16) 0.0983(11)
C108? C 0.1900(19) 0.1497(21) 0.1525(11)
C109? C 0.0591(14) 0.1694(18) 0.0925(12)
C110? C 0.1684(11) 0.4945(10) 0.0109(7)
C111? C 0.1218(14) 0.5154(14) 0.0657(8)
C112? C 0.1074(12) 0.5121(13) -0.0395(7)
Sn2 Sn 0.0827(1) 1.0176(1) 0.4667(1)
C113 C 0.1088(5) 1.1383(5) 0.4999(3)
C114 C 0.1590(5) 1.1391(5) 0.5484(3)
C115 C 0.1781(5) 1.2167(5) 0.5664(3)
C116 C 0.1514(5) 1.2941(5) 0.5366(4)
C117 C 0.1068(5) 1.2945(5) 0.4874(3)
C118 C 0.0857(5) 1.2188(5) 0.4688(3)
C119 C 0.0461(5) 1.2265(5) 0.4114(3)
C120 C -0.0459(5) 1.2368(6) 0.4088(3)
C121 C -0.0798(6) 1.2543(6) 0.3540(4)
C122 C -0.0244(6) 1.2621(6) 0.3015(4)
C123 C 0.0661(6) 1.2497(6) 0.3056(4)
C124 C 0.1030(5) 1.2325(5) 0.3586(3)
C125 C 0.2030(5) 1.2191(5) 0.3596(4)
C126 C 0.2513(7) 1.3027(7) 0.3400(6)
C127 C 0.2405(10) 1.155(1) 0.3221(8)
C128 C -0.0598(7) 1.2841(8) 0.2423(5)
C129 C -0.0037(12) 1.2316(12) 0.1976(7)
C130 C -0.0535(12) 1.3769(10) 0.2214(7)
C131 C -0.1091(5) 1.2353(6) 0.4642(4)
C132 C -0.1949(6) 1.1878(6) 0.4625(4)
C133 C -0.1324(6) 1.3271(6) 0.4760(4)
C134 C 0.2018(5) 1.0595(5) 0.5785(3)
C135 C 0.1643(5) 1.0150(5) 0.6322(3)
C136 C 0.2140(6) 0.9486(6) 0.6610(4)
C137 C 0.2985(6) 0.9250(6) 0.6395(4)
C138 C 0.3328(6) 0.9681(5) 0.5861(4)
C139 C 0.2869(5) 1.0337(5) 0.5551(3)
C140 C 0.3303(6) 1.0797(6) 0.4971(4)
C141 C 0.3682(7) 1.0183(7) 0.4561(4)
C142 C 0.3994(7) 1.1423(7) 0.5070(5)
C143 C 0.3540(8) 0.8535(7) 0.6737(5)
C144 C 0.3963(9) 0.7896(9) 0.6387(6)
C145 C 0.4479(10) 0.8933(11) 0.6892(7)
C146 C 0.0742(6) 1.0418(6) 0.6599(4)
C147 C 0.0843(6) 1.0996(7) 0.7053(4)
C148 C 0.0193(7) 0.9632(7) 0.6882(5)
C149? C -0.164(1) 1.2937(12) 0.2381(8)
C150? C 0.3457(10) 0.8634(17) 0.7386(8)
H1 H 0.6582(7) 0.7071(7) 0.2319(5)
H2 H 0.7548(8) 0.7873(8) 0.2742(5)
H3 H 0.6965(7) 0.8938(7) 0.3266(5)
H4 H 0.5447(6) 0.9197(6) 0.3372(4)
H5 H 0.4124(7) 0.9623(7) 0.3168(5)
H6 H 0.3933(7) 0.8848(7) 0.3696(5)
H7 H 0.2618(7) 0.9636(7) 0.3448(5)
H8 H 0.2760(7) 0.9339(7) 0.2814(5)
H9 H 0.1362(6) 0.8673(7) 0.3008(5)
H10 H 0.1241(6) 0.8970(7) 0.3643(5)
H11 H 0.1171(6) 0.7511(7) 0.4074(4)
H12 H 0.0369(6) 0.7794(7) 0.3676(4)
H13 H 0.0082(6) 0.6465(7) 0.4153(4)
H14 H -0.0494(7) 0.5087(7) 0.4312(5)
H15 H -0.0032(6) 0.4114(7) 0.3678(4)
H16 H 0.1071(6) 0.4479(6) 0.2918(4)
H17 H 0.1765(6) 0.5171(6) 0.2049(4)
H18 H 0.2486(6) 0.4867(6) 0.2505(4)
H19 H 0.3152(6) 0.5421(6) 0.1537(4)
H20 H 0.2717(6) 0.6339(6) 0.1624(4)
H21 H 0.4236(6) 0.6757(6) 0.1458(4)
H22 H 0.4647(6) 0.5801(6) 0.1513(4)
H23 H 0.5282(6) 0.6042(6) 0.2381(4)
H24 H 0.5687(6) 0.6655(6) 0.1804(4)
H25 H 0.1551(13) 0.7474(14) 0.1654(9)
H26 H 0.1193(13) 0.8065(14) 0.2135(9)
H27 H 0.1179(21) 0.9166(25) 0.1519(16)
H28 H 0.1115(21) 0.8484(25) 0.1072(16)
H29 H 0.2411(19) 0.9476(20) 0.1019(12)
H30 H 0.2466(19) 0.8601(20) 0.0752(12)
H31 H 0.3540(11) 0.8135(12) 0.1322(8)
H32 H 0.3407(11) 0.8980(12) 0.1646(8)
H33 H 0.2023(13) 0.4717(13) 0.4151(9)
H34 H 0.2375(13) 0.5427(13) 0.4499(9)
H35 H 0.2941(18) 0.3789(19) 0.4552(12)
H36 H 0.3296(18) 0.4495(19) 0.4894(12)
H37 H 0.4550(15) 0.4637(16) 0.4296(10)
H38 H 0.4268(15) 0.3803(16) 0.4039(10)
H39 H 0.4323(12) 0.5353(13) 0.3411(8)
H40 H 0.3752(12) 0.4594(13) 0.3257(8)
H41 H 0.3333(18) 0.6368(19) 0.4478(12)
H42 H 0.3195(18) 0.7393(19) 0.4369(12)
H43 H 0.3916(21) 0.6706(22) 0.5273(14)
H44 H 0.4296(21) 0.7600(22) 0.4922(14)
H45 H 0.5624(17) 0.6734(18) 0.4884(11)
H46 H 0.5086(17) 0.5891(18) 0.4823(11)
H47 H 0.5545(13) 0.7307(14) 0.3916(9)
H48 H 0.5444(13) 0.6324(14) 0.3832(9)
H49 H 0.9283(15) 0.6015(16) 0.2596(10)
H50 H 0.9840(15) 0.6884(16) 0.2487(10)
H51 H 0.9689(13) 0.5728(13) 0.1686(8)
H52 H 1.0523(13) 0.6319(13) 0.1726(8)
H53 H 0.9979(12) 0.7366(12) 0.1040(8)
H54 H 0.9139(12) 0.6779(12) 0.1006(8)
H55 H 0.9258(11) 0.8032(12) 0.1752(7)
H56 H 0.8389(11) 0.7788(12) 0.1472(7)
H57 H 0.6764(25) 0.6088(23) 0.4153(14)
H58 H 0.7349(25) 0.5216(23) 0.4259(14)
H59 H 0.8098(19) 0.6029(18) 0.3532(13)
H60 H 0.7205(19) 0.6262(18) 0.3198(13)
H61 H 0.8008(18) 0.4638(20) 0.3504(13)
H62 H 0.7696(18) 0.5029(20) 0.2879(13)
H63 H 0.6329(24) 0.4438(21) 0.3113(17)
H64 H 0.6728(24) 0.3899(21) 0.3690(17)
H65 H 0.266(1) 0.2957(9) -0.0892(6)
H66 H 0.2319(12) 0.3927(10) -0.1694(7)
H67 H 0.2626(11) 0.5378(10) -0.1739(7)
H68 H 0.225(1) 0.7898(9) -0.0674(7)
H69 H 0.4398(10) 0.7781(9) -0.1841(7)
H70 H 0.4731(9) 0.5516(10) -0.1487(7)
H71 H 0.3954(42) 0.58(1) -0.2323(13)
H72 H 0.499(7) 0.5602(81) -0.2482(28)
H73 H 0.461(11) 0.6566(25) -0.2581(18)
H74 H 0.6091(14) 0.6035(44) -0.1843(57)
H75 H 0.5732(36) 0.6522(83) -0.1306(18)
H76 H 0.5703(33) 0.6993(45) -0.1966(48)
H77 H 0.3689(12) 0.9103(10) -0.1835(8)
H78 H 0.1898(28) 0.920(11) -0.1303(15)
H79 H 0.2139(55) 0.8897(78) -0.1928(65)
H80 H 0.2342(32) 0.9854(39) -0.1843(74)
H81 H 0.350(11) 1.0056(15) -0.1171(30)
H82 H 0.4119(46) 0.9263(81) -0.0930(55)
H83 H 0.3099(69) 0.9321(87) -0.0670(28)
H84 H 0.2203(10) 0.5686(11) -0.0134(6)
H85 H 0.0761(63) 0.6682(40) -0.0582(81)
H86 H 0.0766(64) 0.5693(89) -0.0297(46)
H87 H 0.1257(13) 0.598(13) -0.0939(38)
H88 H 0.1323(73) 0.6424(55) 0.0525(31)
H89 H 0.1564(95) 0.7315(34) 0.0120(11)
H90 H 0.2325(26) 0.6751(85) 0.0437(39)
H91 H 0.2104(11) 0.2550(11) 0.1333(7)
H92 H 0.4365(11) 0.1479(11) 0.0686(7)
H93 H 0.4672(13) 0.3011(18) -0.0606(10)
H94 H 0.4062(67) 0.1982(42) -0.0970(45)
H95 H 0.4366(94) 0.1246(28) -0.0471(8)
H96 H 0.5088(30) 0.1695(68) -0.0966(46)
H97 H 0.5626(30) 0.2742(61) 0.0184(41)
H98 H 0.6058(12) 0.2530(78) -0.0438(13)
H99 H 0.5710(36) 0.1771(21) 0.0064(50)
H100 H 0.3114(13) 0.1636(15) 0.1933(10)
H101 H 0.3789(24) 0.0407(82) 0.2185(40)
H102 H 0.4385(45) 0.1198(16) 0.1878(72)
H103 H 0.4192(65) 0.0453(85) 0.1515(35)
H104 H 0.2022(44) 0.0732(84) 0.1436(9)
H105 H 0.1876(31) 0.1184(44) 0.2012(55)
H106 H 0.2354(17) 0.0261(42) 0.2039(52)
H107 H 0.1975(10) 0.4270(12) 0.0182(8)
H108 H 0.1075(64) 0.4637(70) 0.0957(27)
H109 H 0.2093(34) 0.4553(79) 0.1096(40)
H110 H 0.1414(96) 0.3810(14) 0.1371(15)
H111 H 0.1226(16) 0.2990(76) 0.0045(51)
H112 H 0.0589(51) 0.3789(14) 0.0164(61)
H113 H 0.0708(62) 0.3010(77) 0.0681(15)
H114? H 0.2583(11) 0.3902(10) -0.1338(6)
H115? H 0.2833(11) 0.4952(10) -0.2136(7)
H116? H 0.3468(10) 0.6247(9) -0.2032(6)
H117? H 0.3398(10) 0.8620(9) -0.0791(8)
H118? H 0.5757(10) 0.8007(9) -0.1600(7)
H119? H 0.5393(14) 0.5791(20) -0.1459(12)
H120? H 0.574(10) 0.6995(32) -0.2494(10)
H121? H 0.4975(29) 0.629(10) -0.2381(9)
H122? H 0.6001(76) 0.5999(70) -0.2440(13)
H123? H 0.6899(21) 0.5981(48) -0.1625(48)
H124? H 0.6521(14) 0.6389(79) -0.1056(8)
H125? H 0.6768(31) 0.6996(33) -0.1666(44)
H126? H 0.5630(15) 0.9257(11) -0.1181(9)
H127? H 0.501(11) 1.0334(85) -0.0744(62)
H128? H 0.473(15) 0.9445(57) -0.0349(11)
H129? H 0.4032(49) 0.998(14) -0.0741(63)
H130? H 0.525(19) 1.0412(81) -0.1803(40)
H131? H 0.4358(28) 0.996(17) -0.1897(58)
H132? H 0.530(18) 0.9556(89) -0.2096(21)
H133? H 0.2513(10) 0.6504(14) -0.0571(8)
H134? H 0.1293(24) 0.7318(91) -0.0905(42)
H135? H 0.2055(68) 0.7373(97) -0.1441(22)
H136? H 0.1880(88) 0.8157(18) -0.1080(62)
H137? H 0.2739(79) 0.7163(85) 0.0243(23)
H138? H 0.1722(38) 0.732(10) 0.0110(37)
H139? H 0.242(11) 0.8071(23) -0.0084(17)
H140? H 0.1192(13) 0.3501(11) 0.0794(9)
H141? H 0.3019(11) 0.1817(11) 0.0271(8)
H142? H 0.4200(9) 0.3294(10) -0.0835(7)
H143? H 0.3299(72) 0.2413(31) -0.1228(43)
H144? H 0.3457(86) 0.1631(42) -0.0720(9)
H145? H 0.4260(19) 0.1957(70) -0.1199(46)
H146? H 0.4850(62) 0.2777(48) 0.0066(43)
H147? H 0.5291(27) 0.2345(85) -0.0478(13)
H148? H 0.4588(41) 0.1828(42) -0.0001(48)
H149? H 0.1795(15) 0.1325(16) 0.0765(11)
H150? H 0.1488(84) 0.109(13) 0.1767(47)
H151? H 0.197(16) 0.1983(29) 0.1731(52)
H152? H 0.2478(81) 0.121(15) 0.1452(13)
H153? H 0.0521(18) 0.1228(90) 0.0701(81)
H154? H 0.0349(36) 0.2228(48) 0.0721(83)
H155? H 0.0268(27) 0.156(14) 0.1316(12)
H156? H 0.2195(11) 0.5342(10) 0.0002(7)
H157? H 0.0956(91) 0.5733(41) 0.0588(18)
H158? H 0.1640(26) 0.513(10) 0.0954(22)
H159? H 0.0745(71) 0.4742(62) 0.0797(38)
H160? H 0.1375(41) 0.4924(85) -0.0747(20)
H161? H 0.0944(80) 0.5737(17) -0.0479(44)
H162? H 0.0517(41) 0.4814(76) -0.0278(26)
H163 H 0.2099(5) 1.2159(5) 0.5997(3)
H164 H 0.1635(5) 1.3462(5) 0.5496(4)
H165 H 0.0902(5) 1.3477(5) 0.4658(3)
H166 H -0.1423(6) 1.2610(6) 0.3526(4)
H167 H 0.1048(6) 1.2531(6) 0.2703(4)
H168 H 0.2152(5) 1.1976(5) 0.4009(4)
H169 H 0.2288(44) 1.3446(20) 0.3653(26)
H170 H 0.241(5) 1.3246(31) 0.2993(14)
H171 H 0.3152(10) 1.2929(14) 0.3427(39)
H172 H 0.1992(39) 1.1076(39) 0.3258(42)
H173 H 0.2978(40) 1.1329(58) 0.3349(35)
H174 H 0.2489(76) 1.1823(22) 0.2811(10)
H175 H -0.0334(48) 1.2357(71) 0.1617(24)
H176 H 0.0009(76) 1.1715(20) 0.2154(23)
H177 H 0.0560(31) 1.2552(55) 0.1882(46)
H178 H -0.0787(78) 1.3905(16) 0.1838(28)
H179 H 0.0091(13) 1.3932(18) 0.2165(53)
H180 H -0.0867(70) 1.4085(10) 0.2502(27)
H181 H -0.0779(5) 1.2052(6) 0.4977(4)
H182 H -0.2336(19) 1.2231(18) 0.4366(22)
H183 H -0.2257(22) 1.1762(36) 0.5021(6)
H184 H -0.1805(6) 1.1336(19) 0.4477(26)
H185 H -0.1779(32) 1.3254(7) 0.5095(18)
H186 H -0.1551(41) 1.3605(13) 0.4413(11)
H187 H -0.0789(11) 1.3539(16) 0.4849(28)
H188 H 0.1886(6) 0.9181(6) 0.6971(4)
H189 H 0.3902(6) 0.9520(5) 0.5701(4)
H190 H 0.2824(6) 1.1144(6) 0.4772(4)
H191 H 0.3214(14) 0.9801(32) 0.4501(26)
H192 H 0.4170(33) 0.9843(34) 0.4734(15)
H193 H 0.3906(45) 1.0509(7) 0.4183(12)
H194 H 0.4485(25) 1.1106(8) 0.5256(30)
H195 H 0.3719(14) 1.1819(31) 0.5326(27)
H196 H 0.4223(37) 1.1747(34) 0.4693(6)
H197 H 0.31840 0.82400 0.70880
H198? H 0.40760 0.88930 0.66640
H199 H 0.3503(10) 0.7601(49) 0.6231(40)
H200 H 0.4307(60) 0.7479(41) 0.6637(13)
H201 H 0.4361(56) 0.8186(12) 0.6062(29)
H202 H 0.0409(6) 1.0746(6) 0.6283(4)
H203 H 0.0254(6) 1.1156(38) 0.7227(23)
H204 H 0.1156(42) 1.1514(21) 0.6864(7)
H205 H 0.1186(41) 1.0693(17) 0.7361(16)
H206 H 0.0476(27) 0.9335(27) 0.722(2)
H207 H 0.0164(42) 0.9243(23) 0.6594(11)
H208 H -0.0411(16) 0.9819(8) 0.7011(29)
H209 H -0.12080 1.26920 0.24620
H210? H -0.03060 1.25110 0.21480
H211? H -0.1939(10) 1.2444(12) 0.2621(12)
H212? H -0.1762(10) 1.2962(30) 0.1972(7)
H213? H -0.1863(11) 1.3464(12) 0.2525(18)
Sn1A Sn 0.5861(1) 0.4762(1) -0.0195(1)
C41A C 0.6524(9) 0.5334(8) 0.0500(6)
C42A C 0.6785(9) 0.6216(8) 0.0450(5)
C43A C 0.7198(10) 0.6459(9) 0.0910(6)
C44A C 0.7405(12) 0.5883(10) 0.1387(7)
C45A C 0.7211(11) 0.5028(10) 0.1419(7)
C46A C 0.6767(9) 0.4762(7) 0.0972(6)
C47A C 0.6677(9) 0.3802(8) 0.1029(6)
C48A C 0.7329(9) 0.3314(9) 0.0739(7)
C49A C 0.7317(10) 0.2429(9) 0.0877(7)
C50A C 0.6699(10) 0.1994(9) 0.1299(7)
C51A C 0.604(1) 0.2495(9) 0.1557(7)
C52A C 0.5998(9) 0.3383(9) 0.1417(7)
C53A C 0.5265(9) 0.3894(10) 0.1717(7)
C54A C 0.5443(15) 0.3990(15) 0.2329(8)
H71A H 0.6046(42) 0.42(1) 0.2323(13)
H72A H 0.501(7) 0.4398(81) 0.2482(28)
H73A H 0.539(11) 0.3434(25) 0.2581(18)
C55A C 0.4357(13) 0.3557(20) 0.1707(15)
H74A H 0.3909(14) 0.3965(44) 0.1843(57)
H75A H 0.4268(36) 0.3478(83) 0.1306(18)
H76A H 0.4297(33) 0.3007(45) 0.1966(48)
H70A H 0.5269(9) 0.4484(10) 0.1487(7)
H69A H 0.5602(10) 0.2219(9) 0.1841(7)
C56A C 0.6743(12) 0.104(1) 0.1480(8)
C57A C 0.7676(15) 0.0745(15) 0.1654(11)
H78A H 0.8102(28) 0.080(11) 0.1303(15)
H79A H 0.7861(55) 0.1103(78) 0.1928(65)
H80A H 0.7658(32) 0.0146(39) 0.1843(74)
C58A C 0.6484(15) 0.0559(13) 0.1024(10)
H81A H 0.650(11) -0.0056(15) 0.1171(30)
H82A H 0.5881(46) 0.0737(81) 0.0930(55)
H83A H 0.6901(69) 0.0679(87) 0.0670(28)
H77A H 0.6311(12) 0.0897(10) 0.1835(8)
H68A H 0.775(1) 0.2102(9) 0.0674(7)
C59A C 0.8032(10) 0.3730(11) 0.0281(6)
C60A C 0.8888(13) 0.3854(19) 0.0549(10)
H85A H 0.9239(63) 0.3318(40) 0.0582(81)
H86A H 0.9234(64) 0.4307(89) 0.0297(46)
H87A H 0.8743(13) 0.402(13) 0.0939(38)
C61A C 0.8222(13) 0.3269(13) -0.0247(7)
H88A H 0.8677(73) 0.3576(55) -0.0525(31)
H89A H 0.8436(95) 0.2685(34) -0.0120(11)
H90A H 0.7675(26) 0.3249(85) -0.0437(39)
H84A H 0.7797(10) 0.4314(11) 0.0134(6)
H67A H 0.7374(11) 0.4622(10) 0.1739(7)
H66A H 0.7681(12) 0.6073(10) 0.1694(7)
H65A H 0.734(1) 0.7043(9) 0.0892(6)
C62A C 0.6734(8) 0.6828(8) -0.0096(6)
C63A C 0.7406(8) 0.6826(9) -0.0558(6)
C64A C 0.7420(11) 0.7450(11) -0.1031(7)
C65A C 0.6768(11) 0.8086(11) -0.1092(7)
C66A C 0.6090(11) 0.8091(11) -0.0648(7)
C67A C 0.6053(9) 0.7482(10) -0.0144(6)
C68A C 0.5322(13) 0.7551(18) 0.0341(10)
C69A C 0.5464(12) 0.8215(12) 0.0720(8)
H94A H 0.5938(67) 0.8018(42) 0.0970(45)
H95A H 0.5634(94) 0.8754(28) 0.0471(8)
H96A H 0.4912(30) 0.8305(68) 0.0966(46)
C70A C 0.4398(10) 0.7635(12) 0.0112(8)
H97A H 0.4374(30) 0.7258(61) -0.0184(41)
H98A H 0.3942(12) 0.7470(78) 0.0438(13)
H99A H 0.4290(36) 0.8229(21) -0.0064(50)
H93A H 0.5328(13) 0.6989(18) 0.0606(10)
H92A H 0.5635(11) 0.8521(11) -0.0686(7)
C71A C 0.6825(10) 0.8761(15) -0.1634(10)
C72A C 0.6056(12) 0.9210(15) -0.1817(10)
H101A H 0.6211(24) 0.9593(82) -0.2185(40)
H102A H 0.5615(45) 0.8802(16) -0.1878(72)
H103A H 0.5808(65) 0.9547(85) -0.1515(35)
C73A C 0.7723(11) 0.9184(12) -0.1795(8)
H104A H 0.7978(44) 0.9268(84) -0.1436(9)
H105A H 0.8124(31) 0.8816(44) -0.2012(55)
H106A H 0.7646(17) 0.9739(42) -0.2039(52)
H100A H 0.6886(13) 0.8364(15) -0.1933(10)
H91A H 0.7896(11) 0.7450(11) -0.1333(7)
C74A C 0.8201(10) 0.6190(12) -0.0516(8)
C75A C 0.8423(13) 0.5763(12) -0.1027(8)
H108A H 0.8925(64) 0.5363(70) -0.0957(27)
H109A H 0.7907(34) 0.5447(79) -0.1096(40)
H110A H 0.8586(96) 0.6190(14) -0.1371(15)
C76A C 0.8991(11) 0.6641(14) -0.0335(9)
H111A H 0.8774(16) 0.7010(76) -0.0045(51)
H112A H 0.9411(51) 0.6211(14) -0.0164(61)
H113A H 0.9292(62) 0.6990(77) -0.0681(15)
H107A H 0.8025(10) 0.5730(12) -0.0182(8)
Sn2A Sn -0.0827(1) 0.9824(1) 0.5333(1)
C113A C -0.1088(5) 0.8617(5) 0.5001(3)
C114A C -0.1590(5) 0.8609(5) 0.4516(3)
C115A C -0.1781(5) 0.7833(5) 0.4336(3)
C116A C -0.1514(5) 0.7059(5) 0.4634(4)
C117A C -0.1068(5) 0.7055(5) 0.5126(3)
C118A C -0.0857(5) 0.7812(5) 0.5312(3)
C119A C -0.0461(5) 0.7735(5) 0.5886(3)
C120A C 0.0459(5) 0.7632(6) 0.5912(3)
C121A C 0.0798(6) 0.7457(6) 0.6460(4)
C122A C 0.0244(6) 0.7379(6) 0.6985(4)
C123A C -0.0661(6) 0.7503(6) 0.6944(4)
C124A C -0.1030(5) 0.7675(5) 0.6414(3)
C125A C -0.2030(5) 0.7809(5) 0.6404(4)
C126A C -0.2513(7) 0.6973(7) 0.6600(6)
H169A H -0.2288(44) 0.6554(20) 0.6347(26)
H170A H -0.241(5) 0.6754(31) 0.7007(14)
H171A H -0.3152(10) 0.7071(14) 0.6573(39)
C127A C -0.2405(10) 0.845(1) 0.6779(8)
H172A H -0.1992(39) 0.8924(39) 0.6742(42)
H173A H -0.2978(40) 0.8671(58) 0.6651(35)
H174A H -0.2489(76) 0.8177(22) 0.7189(10)
H168A H -0.2152(5) 0.8024(5) 0.5991(4)
H167A H -0.1048(6) 0.7469(6) 0.7297(4)
C128A C 0.0598(7) 0.7159(8) 0.7577(5)
C129A C 0.0037(12) 0.7684(12) 0.8024(7)
H175A H 0.0334(48) 0.7643(71) 0.8383(24)
H176A H -0.0009(76) 0.8285(20) 0.7846(23)
H177A H -0.0560(31) 0.7448(55) 0.8118(46)
C130A C 0.0535(12) 0.6231(10) 0.7786(7)
H178A H 0.0787(78) 0.6095(16) 0.8162(28)
H179A H -0.0091(13) 0.6068(18) 0.7835(53)
H180A H 0.0867(70) 0.5915(10) 0.7498(27)
H209A H 0.12080 0.73080 0.75380
H166A H 0.1423(6) 0.7390(6) 0.6474(4)
C131A C 0.1091(5) 0.7647(6) 0.5358(4)
C132A C 0.1949(6) 0.8122(6) 0.5375(4)
H182A H 0.2336(19) 0.7769(18) 0.5634(22)
H183A H 0.2257(22) 0.8238(36) 0.4979(6)
H184A H 0.1805(6) 0.8664(19) 0.5523(26)
C133A C 0.1324(6) 0.6729(6) 0.5240(4)
H185A H 0.1779(32) 0.6746(7) 0.4905(18)
H186A H 0.1551(41) 0.6395(13) 0.5587(11)
H187A H 0.0789(11) 0.6461(16) 0.5151(28)
H181A H 0.0779(5) 0.7948(6) 0.5023(4)
H165A H -0.0902(5) 0.6523(5) 0.5342(3)
H164A H -0.1635(5) 0.6538(5) 0.4504(4)
H163A H -0.2099(5) 0.7841(5) 0.4003(3)
C134A C -0.2018(5) 0.9405(5) 0.4215(3)
C135A C -0.1643(5) 0.9850(5) 0.3678(3)
C136A C -0.2140(6) 1.0514(6) 0.3390(4)
C137A C -0.2985(6) 1.0750(6) 0.3605(4)
C138A C -0.3328(6) 1.0319(5) 0.4139(4)
C139A C -0.2869(5) 0.9663(5) 0.4449(3)
C140A C -0.3303(6) 0.9203(6) 0.5029(4)
C141A C -0.3682(7) 0.9817(7) 0.5439(4)
H191A H -0.3214(14) 1.0199(32) 0.5499(26)
H192A H -0.4170(33) 1.0157(34) 0.5266(15)
H193A H -0.3906(45) 0.9491(7) 0.5817(12)
C142A C -0.3994(7) 0.8577(7) 0.4930(5)
H194A H -0.4485(25) 0.8894(8) 0.4744(30)
H195A H -0.3719(14) 0.8181(31) 0.4674(27)
H196A H -0.4223(37) 0.8253(34) 0.5307(6)
H190A H -0.2824(6) 0.8856(6) 0.5228(4)
H189A H -0.3902(6) 1.0480(5) 0.4299(4)
C143A C -0.3540(8) 1.1465(7) 0.3263(5)
C144A C -0.3963(9) 1.2104(9) 0.3613(6)
H199A H -0.3503(10) 1.2399(49) 0.3769(40)
H200A H -0.4307(60) 1.2521(41) 0.3363(13)
H201A H -0.4361(56) 1.1814(12) 0.3938(29)
C145A C -0.4479(10) 1.1067(11) 0.3108(7)
H197A H -0.31840 1.17600 0.29120
H188A H -0.1886(6) 1.0819(6) 0.3029(4)
C146A C -0.0742(6) 0.9582(6) 0.3401(4)
C147A C -0.0843(6) 0.9004(7) 0.2947(4)
H203A H -0.0254(6) 0.8844(38) 0.2773(23)
H204A H -0.1156(42) 0.8486(21) 0.3136(7)
H205A H -0.1186(41) 0.9307(17) 0.2639(16)
C148A C -0.0193(7) 1.0368(7) 0.3118(5)
H206A H -0.0476(27) 1.0665(27) 0.278(2)
H207A H -0.0164(42) 1.0757(23) 0.3406(11)
H208A H 0.0411(16) 1.0181(8) 0.2989(29)
H202A H -0.0409(6) 0.9254(6) 0.3717(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.790 1_555 1_555
O1 C6 1.377 1_555 1_555
O2 K1 2.747 1_555 1_555
O3 K1 2.792 1_555 1_555
O4 K1 2.810 1_555 1_555
O5 K1 2.745 1_555 1_555
O6 K1 2.787 1_555 1_555
C1 O6 1.384 1_555 1_555
C2 C1 1.363 1_555 1_555
C3 C2 1.401 1_555 1_555
C4 C3 1.365 1_555 1_555
C5 C4 1.372 1_555 1_555
C6 C1 1.401 1_555 1_555
C7 O1 1.435 1_555 1_555
C8 O2 1.424 1_555 1_555
C9 O2 1.432 1_555 1_555
C10 O3 1.429 1_555 1_555
C11 O3 1.377 1_555 1_555
C12 C11 1.379 1_555 1_555
C13 C12 1.390 1_555 1_555
C14 C13 1.381 1_555 1_555
C15 C14 1.373 1_555 1_555
C16 O4 1.361 1_555 1_555
C17 O4 1.441 1_555 1_555
C18 O5 1.434 1_555 1_555
C19 O5 1.430 1_555 1_555
C20 O6 1.439 1_555 1_555
O7 K1 2.773 1_555 1_555
C21 O7 1.410 1_555 1_555
C22 C21 1.336 1_555 1_555
C23 C22 1.414 1_555 1_555
C24 O7 1.423 1_555 1_555
O8 K1 2.977 1_555 1_555
C25 O8 1.458 1_555 1_555
C26 C25 1.465 1_555 1_555
C27 C26 1.527 1_555 1_555
C28 O8 1.364 1_555 1_555
O9 K1 2.962 1_555 1_555
C29 O9 1.412 1_555 1_555
C30 C29 1.493 1_555 1_555
C31 C30 1.602 1_555 1_555
C32 O9 1.468 1_555 1_555
O10 C33 1.402 1_555 1_555
C33 C34 1.500 1_555 1_555
C34 C35 1.582 1_555 1_555
C35 C36 1.516 1_555 1_555
C36 O10 1.362 1_555 1_555
O11 C37 1.472 1_555 1_555
C37 C38 1.338 1_555 1_555
C38 C39 1.454 1_555 1_555
C39 C40 1.557 1_555 1_555
C40 O11 1.448 1_555 1_555
Sn1 C41 2.295 1_555 1_555
C41 C42 1.447 1_555 1_555
C42 C43 1.399 1_555 1_555
C43 C44 1.376 1_555 1_555
C44 C45 1.383 1_555 1_555
C45 C46 1.414 1_555 1_555
C46 C41 1.380 1_555 1_555
C47 C46 1.513 1_555 1_555
C48 C47 1.409 1_555 1_555
C49 C48 1.387 1_555 1_555
C50 C49 1.398 1_555 1_555
C51 C50 1.394 1_555 1_555
C52 C47 1.406 1_555 1_555
C53 C52 1.521 1_555 1_555
C54 C53 1.502 1_555 1_555
C55 C53 1.493 1_555 1_555
C56 C50 1.503 1_555 1_555
C57 C56 1.543 1_555 1_555
C58 C56 1.485 1_555 1_555
C59 C48 1.514 1_555 1_555
C60 C59 1.523 1_555 1_555
C61 C59 1.516 1_555 1_555
C62 C42 1.478 1_555 1_555
C63 C62 1.398 1_555 1_555
C64 C63 1.357 1_555 1_555
C65 C64 1.384 1_555 1_555
C66 C65 1.376 1_555 1_555
C67 C62 1.432 1_555 1_555
C68 C67 1.506 1_555 1_555
C69 C68 1.503 1_555 1_555
C70 C68 1.539 1_555 1_555
C71 C65 1.516 1_555 1_555
C72 C71 1.408 1_555 1_555
C73 C71 1.521 1_555 1_555
C74 C63 1.540 1_555 1_555
C75 C74 1.456 1_555 1_555
C76 C74 1.539 1_555 1_555
Sn2 C113 2.227 1_555 1_555
C113 C114 1.422 1_555 1_555
C114 C115 1.404 1_555 1_555
C115 C116 1.378 1_555 1_555
C116 C117 1.383 1_555 1_555
C117 C118 1.391 1_555 1_555
C118 C113 1.414 1_555 1_555
C119 C118 1.501 1_555 1_555
C120 C119 1.400 1_555 1_555
C121 C120 1.404 1_555 1_555
C122 C121 1.396 1_555 1_555
C123 C122 1.385 1_555 1_555
C124 C119 1.414 1_555 1_555
C125 C124 1.520 1_555 1_555
C126 C125 1.518 1_555 1_555
C127 C125 1.494 1_555 1_555
C128 C122 1.511 1_555 1_555
C129 C128 1.586 1_555 1_555
C130 C128 1.476 1_555 1_555
C131 C120 1.517 1_555 1_555
C132 C131 1.529 1_555 1_555
C133 C131 1.540 1_555 1_555
C134 C114 1.501 1_555 1_555
C135 C134 1.407 1_555 1_555
C136 C135 1.394 1_555 1_555
C137 C136 1.382 1_555 1_555
C138 C137 1.378 1_555 1_555
C139 C134 1.414 1_555 1_555
C140 C139 1.523 1_555 1_555
C141 C140 1.518 1_555 1_555
C142 C140 1.522 1_555 1_555
C143 C137 1.550 1_555 1_555
C144 C143 1.479 1_555 1_555
C145 C143 1.667 1_555 1_555
C146 C135 1.519 1_555 1_555
C147 C146 1.519 1_555 1_555
C148 C146 1.541 1_555 1_555
H1 C2 0.949 1_555 1_555
H2 C3 0.950 1_555 1_555
H3 C4 0.950 1_555 1_555
H4 C5 0.951 1_555 1_555
H5 C7 0.990 1_555 1_555
H6 C7 0.990 1_555 1_555
H7 C8 0.990 1_555 1_555
H8 C8 0.989 1_555 1_555
H9 C9 0.989 1_555 1_555
H10 C9 0.991 1_555 1_555
H11 C10 0.991 1_555 1_555
H12 C10 0.990 1_555 1_555
H13 C12 0.951 1_555 1_555
H14 C13 0.949 1_555 1_555
H15 C14 0.950 1_555 1_555
H16 C15 0.951 1_555 1_555
H17 C17 0.990 1_555 1_555
H18 C17 0.990 1_555 1_555
H19 C18 0.989 1_555 1_555
H20 C18 0.989 1_555 1_555
H21 C19 0.990 1_555 1_555
H22 C19 0.989 1_555 1_555
H23 C20 0.990 1_555 1_555
H24 C20 0.990 1_555 1_555
H25 C21 0.990 1_555 1_555
H26 C21 0.990 1_555 1_555
H27 C22 0.991 1_555 1_555
H28 C22 0.990 1_555 1_555
H29 C23 0.991 1_555 1_555
H30 C23 0.991 1_555 1_555
H31 C24 0.990 1_555 1_555
H32 C24 0.991 1_555 1_555
H33 C25 0.989 1_555 1_555
H34 C25 0.990 1_555 1_555
H35 C26 0.990 1_555 1_555
H36 C26 0.989 1_555 1_555
H37 C27 0.991 1_555 1_555
H38 C27 0.990 1_555 1_555
H39 C28 0.990 1_555 1_555
H40 C28 0.990 1_555 1_555
H41 C29 0.990 1_555 1_555
H42 C29 0.989 1_555 1_555
H43 C30 0.990 1_555 1_555
H44 C30 0.989 1_555 1_555
H45 C31 0.991 1_555 1_555
H46 C31 0.990 1_555 1_555
H47 C32 0.991 1_555 1_555
H48 C32 0.990 1_555 1_555
H49 C33 0.990 1_555 1_555
H50 C33 0.990 1_555 1_555
H51 C34 0.991 1_555 1_555
H52 C34 0.990 1_555 1_555
H53 C35 0.989 1_555 1_555
H54 C35 0.989 1_555 1_555
H55 C36 0.989 1_555 1_555
H56 C36 0.990 1_555 1_555
H57 C37 0.989 1_555 1_555
H58 C37 0.989 1_555 1_555
H59 C38 0.990 1_555 1_555
H60 C38 0.991 1_555 1_555
H61 C39 0.990 1_555 1_555
H62 C39 0.992 1_555 1_555
H63 C40 0.990 1_555 1_555
H64 C40 0.990 1_555 1_555
H65 C43 0.949 1_555 1_555
H66 C44 0.952 1_555 1_555
H67 C45 0.950 1_555 1_555
H68 C49 0.951 1_555 1_555
H69 C51 0.951 1_555 1_555
H70 C53 1.001 1_555 1_555
H71 C54 0.979 1_555 1_555
H72 C54 0.981 1_555 1_555
H73 C54 0.979 1_555 1_555
H74 C55 0.980 1_555 1_555
H75 C55 0.980 1_555 1_555
H76 C55 0.979 1_555 1_555
H77 C56 0.999 1_555 1_555
H78 C57 0.979 1_555 1_555
H79 C57 0.980 1_555 1_555
H80 C57 0.981 1_555 1_555
H81 C58 0.980 1_555 1_555
H82 C58 0.980 1_555 1_555
H83 C58 0.980 1_555 1_555
H84 C59 1.000 1_555 1_555
H85 C60 0.980 1_555 1_555
H86 C60 0.981 1_555 1_555
H87 C60 0.981 1_555 1_555
H88 C61 0.980 1_555 1_555
H89 C61 0.979 1_555 1_555
H90 C61 0.980 1_555 1_555
H91 C64 0.951 1_555 1_555
H92 C66 0.950 1_555 1_555
H93 C68 1.000 1_555 1_555
H94 C69 0.980 1_555 1_555
H95 C69 0.980 1_555 1_555
H96 C69 0.980 1_555 1_555
H97 C70 0.980 1_555 1_555
H98 C70 0.979 1_555 1_555
H99 C70 0.980 1_555 1_555
H100 C71 1.000 1_555 1_555
H101 C72 0.980 1_555 1_555
H102 C72 0.979 1_555 1_555
H103 C72 0.980 1_555 1_555
H104 C73 0.981 1_555 1_555
H105 C73 0.980 1_555 1_555
H106 C73 0.978 1_555 1_555
H107 C74 0.999 1_555 1_555
H108 C75 0.980 1_555 1_555
H109 C75 0.981 1_555 1_555
H110 C75 0.979 1_555 1_555
H111 C76 0.980 1_555 1_555
H112 C76 0.980 1_555 1_555
H113 C76 0.981 1_555 1_555
H163 C115 0.949 1_555 1_555
H164 C116 0.950 1_555 1_555
H165 C117 0.950 1_555 1_555
H166 C121 0.950 1_555 1_555
H167 C123 0.951 1_555 1_555
H168 C125 0.999 1_555 1_555
H169 C126 0.980 1_555 1_555
H170 C126 0.980 1_555 1_555
H171 C126 0.979 1_555 1_555
H172 C127 0.981 1_555 1_555
H173 C127 0.979 1_555 1_555
H174 C127 0.979 1_555 1_555
H175 C129 0.978 1_555 1_555
H176 C129 0.979 1_555 1_555
H177 C129 0.979 1_555 1_555
H178 C130 0.978 1_555 1_555
H179 C130 0.980 1_555 1_555
H180 C130 0.981 1_555 1_555
H181 C131 0.999 1_555 1_555
H182 C132 0.980 1_555 1_555
H183 C132 0.980 1_555 1_555
H184 C132 0.980 1_555 1_555
H185 C133 0.981 1_555 1_555
H186 C133 0.978 1_555 1_555
H187 C133 0.981 1_555 1_555
H188 C136 0.951 1_555 1_555
H189 C138 0.949 1_555 1_555
H190 C140 1.000 1_555 1_555
H191 C141 0.981 1_555 1_555
H192 C141 0.980 1_555 1_555
H193 C141 0.980 1_555 1_555
H194 C142 0.980 1_555 1_555
H195 C142 0.981 1_555 1_555
H196 C142 0.979 1_555 1_555
H197 C143 0.990 1_555 1_555
H199 C144 0.979 1_555 1_555
H200 C144 0.980 1_555 1_555
H201 C144 0.980 1_555 1_555
H202 C146 1.000 1_555 1_555
H203 C147 0.980 1_555 1_555
H204 C147 0.981 1_555 1_555
H205 C147 0.981 1_555 1_555
H206 C148 0.979 1_555 1_555
H207 C148 0.980 1_555 1_555
H208 C148 0.980 1_555 1_555
H209 C128 0.951 1_555 1_555
Sn1A Sn1 2.781 1_555 1_555
C41A Sn1A 2.295 1_555 1_555
C42A C41A 1.447 1_555 1_555
C43A C42A 1.399 1_555 1_555
C44A C43A 1.376 1_555 1_555
C45A C44A 1.383 1_555 1_555
C46A C41A 1.380 1_555 1_555
C47A C46A 1.513 1_555 1_555
C48A C47A 1.409 1_555 1_555
C49A C48A 1.387 1_555 1_555
C50A C49A 1.398 1_555 1_555
C51A C50A 1.394 1_555 1_555
C52A C47A 1.406 1_555 1_555
C53A C52A 1.521 1_555 1_555
C54A C53A 1.502 1_555 1_555
H71A C54A 0.979 1_555 1_555
H72A C54A 0.981 1_555 1_555
H73A C54A 0.979 1_555 1_555
C55A C53A 1.493 1_555 1_555
H74A C55A 0.980 1_555 1_555
H75A C55A 0.980 1_555 1_555
H76A C55A 0.979 1_555 1_555
H70A C53A 1.001 1_555 1_555
H69A C51A 0.951 1_555 1_555
C56A C50A 1.503 1_555 1_555
C57A C56A 1.543 1_555 1_555
H78A C57A 0.979 1_555 1_555
H79A C57A 0.980 1_555 1_555
H80A C57A 0.981 1_555 1_555
C58A C56A 1.485 1_555 1_555
H81A C58A 0.980 1_555 1_555
H82A C58A 0.980 1_555 1_555
H83A C58A 0.980 1_555 1_555
H77A C56A 0.999 1_555 1_555
H68A C49A 0.951 1_555 1_555
C59A C48A 1.514 1_555 1_555
C60A C59A 1.523 1_555 1_555
H85A C60A 0.980 1_555 1_555
H86A C60A 0.981 1_555 1_555
H87A C60A 0.981 1_555 1_555
C61A C59A 1.516 1_555 1_555
H88A C61A 0.980 1_555 1_555
H89A C61A 0.979 1_555 1_555
H90A C61A 0.980 1_555 1_555
H84A C59A 1.000 1_555 1_555
H67A C45A 0.950 1_555 1_555
H66A C44A 0.952 1_555 1_555
H65A C43A 0.949 1_555 1_555
C62A C42A 1.478 1_555 1_555
C63A C62A 1.398 1_555 1_555
C64A C63A 1.357 1_555 1_555
C65A C64A 1.384 1_555 1_555
C66A C65A 1.376 1_555 1_555
C67A C62A 1.432 1_555 1_555
C68A C67A 1.506 1_555 1_555
C69A C68A 1.503 1_555 1_555
H94A C69A 0.980 1_555 1_555
H95A C69A 0.980 1_555 1_555
H96A C69A 0.980 1_555 1_555
C70A C68A 1.539 1_555 1_555
H97A C70A 0.980 1_555 1_555
H98A C70A 0.979 1_555 1_555
H99A C70A 0.980 1_555 1_555
H93A C68A 1.000 1_555 1_555
H92A C66A 0.950 1_555 1_555
C71A C65A 1.516 1_555 1_555
C72A C71A 1.408 1_555 1_555
H101A C72A 0.980 1_555 1_555
H102A C72A 0.979 1_555 1_555
H103A C72A 0.980 1_555 1_555
C73A C71A 1.521 1_555 1_555
H104A C73A 0.981 1_555 1_555
H105A C73A 0.980 1_555 1_555
H106A C73A 0.978 1_555 1_555
H100A C71A 1.000 1_555 1_555
H91A C64A 0.951 1_555 1_555
C74A C63A 1.540 1_555 1_555
C75A C74A 1.456 1_555 1_555
H108A C75A 0.980 1_555 1_555
H109A C75A 0.981 1_555 1_555
H110A C75A 0.979 1_555 1_555
C76A C74A 1.539 1_555 1_555
H111A C76A 0.980 1_555 1_555
H112A C76A 0.980 1_555 1_555
H113A C76A 0.981 1_555 1_555
H107A C74A 0.999 1_555 1_555
Sn2A Sn2 2.825 1_555 1_555
C113A Sn2A 2.227 1_555 1_555
C114A C113A 1.422 1_555 1_555
C115A C114A 1.404 1_555 1_555
C116A C115A 1.378 1_555 1_555
C117A C116A 1.383 1_555 1_555
C118A C113A 1.414 1_555 1_555
C119A C118A 1.501 1_555 1_555
C120A C119A 1.400 1_555 1_555
C121A C120A 1.404 1_555 1_555
C122A C121A 1.396 1_555 1_555
C123A C122A 1.385 1_555 1_555
C124A C119A 1.414 1_555 1_555
C125A C124A 1.520 1_555 1_555
C126A C125A 1.518 1_555 1_555
H169A C126A 0.980 1_555 1_555
H170A C126A 0.980 1_555 1_555
H171A C126A 0.979 1_555 1_555
C127A C125A 1.494 1_555 1_555
H172A C127A 0.981 1_555 1_555
H173A C127A 0.979 1_555 1_555
H174A C127A 0.979 1_555 1_555
H168A C125A 0.999 1_555 1_555
H167A C123A 0.951 1_555 1_555
C128A C122A 1.511 1_555 1_555
C129A C128A 1.586 1_555 1_555
H175A C129A 0.978 1_555 1_555
H176A C129A 0.979 1_555 1_555
H177A C129A 0.979 1_555 1_555
C130A C128A 1.476 1_555 1_555
H178A C130A 0.978 1_555 1_555
H179A C130A 0.980 1_555 1_555
H180A C130A 0.981 1_555 1_555
H209A C128A 0.951 1_555 1_555
H166A C121A 0.950 1_555 1_555
C131A C120A 1.517 1_555 1_555
C132A C131A 1.529 1_555 1_555
H182A C132A 0.980 1_555 1_555
H183A C132A 0.980 1_555 1_555
H184A C132A 0.980 1_555 1_555
C133A C131A 1.540 1_555 1_555
H185A C133A 0.981 1_555 1_555
H186A C133A 0.978 1_555 1_555
H187A C133A 0.981 1_555 1_555
H181A C131A 0.999 1_555 1_555
H165A C117A 0.950 1_555 1_555
H164A C116A 0.950 1_555 1_555
H163A C115A 0.949 1_555 1_555
C134A C114A 1.501 1_555 1_555
C135A C134A 1.407 1_555 1_555
C136A C135A 1.394 1_555 1_555
C137A C136A 1.382 1_555 1_555
C138A C137A 1.378 1_555 1_555
C139A C134A 1.414 1_555 1_555
C140A C139A 1.523 1_555 1_555
C141A C140A 1.518 1_555 1_555
H191A C141A 0.981 1_555 1_555
H192A C141A 0.980 1_555 1_555
H193A C141A 0.980 1_555 1_555
C142A C140A 1.522 1_555 1_555
H194A C142A 0.980 1_555 1_555
H195A C142A 0.981 1_555 1_555
H196A C142A 0.979 1_555 1_555
H190A C140A 1.000 1_555 1_555
H189A C138A 0.949 1_555 1_555
C143A C137A 1.550 1_555 1_555
C144A C143A 1.479 1_555 1_555
H199A C144A 0.979 1_555 1_555
H200A C144A 0.980 1_555 1_555
H201A C144A 0.980 1_555 1_555
C145A C143A 1.667 1_555 1_555
H197A C143A 0.990 1_555 1_555
H188A C136A 0.951 1_555 1_555
C146A C135A 1.519 1_555 1_555
C147A C146A 1.519 1_555 1_555
H203A C147A 0.980 1_555 1_555
H204A C147A 0.981 1_555 1_555
H205A C147A 0.981 1_555 1_555
C148A C146A 1.541 1_555 1_555
H206A C148A 0.979 1_555 1_555
H207A C148A 0.980 1_555 1_555
H208A C148A 0.980 1_555 1_555
H202A C146A 1.000 1_555 1_555
C5 C6 1.369 1_555 1_555
C7 C8 1.484 1_555 1_555
C9 C10 1.471 1_555 1_555
C11 C16 1.413 1_555 1_555
C15 C16 1.390 1_555 1_555
C17 C18 1.495 1_555 1_555
C19 C20 1.499 1_555 1_555
C23 C24 1.534 1_555 1_555
C27 C28 1.513 1_555 1_555
C31 C32 1.550 1_555 1_555
C51 C52 1.392 1_555 1_555
C66 C67 1.393 1_555 1_555
C123 C124 1.387 1_555 1_555
C138 C139 1.377 1_555 1_555
C45A C46A 1.414 1_555 1_555
C51A C52A 1.392 1_555 1_555
C66A C67A 1.393 1_555 1_555
C117A C118A 1.391 1_555 1_555
C123A C124A 1.387 1_555 1_555
C138A C139A 1.377 1_555 1_555
#END

data_CSD_CIF_SENSIO
_audit_creation_date 2007-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SENSIO
_database_code_depnum_ccdc_archive 'CCDC 624216'
_chemical_formula_sum 'C70 H100 O1 Si2 Sn2'
_chemical_formula_moiety
;
C66 H90 Si2 Sn2,C4 H10 O1
;
_journal_coden_Cambridge 4
_journal_volume 128
_journal_year 2006
_journal_page_first 11366
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.C.Fischer"
"Lihung Pu"
"J.C.Fettinger"
"M.A.Brynda"
"P.P.Power"
_chemical_name_systematic
;
bis(2,6-bis(2,6-Di-isopropylphenyl)-4-(trimethylsilyl)phenyl)-di-tin diethyl 
ether solvate
;
_chemical_melting_point 456.15
_cell_volume   3306.569
_exptl_crystal_colour 'dichroic green/dark orange'
_exptl_crystal_density_diffrn 1.257
_exptl_special_details
;
Melts with decomposition.
air- and moisture-sensitive

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 90
_refine_special_details
;
The solvent molecule has imposed disorder.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0557
_refine_ls_wR_factor_gt 0.0557
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.605(3)
_cell_length_b 24.573(5)
_cell_length_c 12.733(3)
_cell_angle_alpha 90
_cell_angle_beta 114.407(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 1.02317(4) 0.45639(2) 0.42482(4)
Si1 Si 0.49635(17) 0.29155(8) 0.24253(16)
C1 C 0.8397(5) 0.4136(2) 0.3637(5)
C2 C 0.7400(5) 0.4200(2) 0.2560(5)
C3 C 0.6353(5) 0.3840(2) 0.2215(5)
H1 H 0.56640 0.38920 0.14860
C4 C 0.6309(5) 0.3415(2) 0.2915(5)
C5 C 0.7334(5) 0.3352(2) 0.3966(5)
H2 H 0.73310 0.30590 0.44520
C6 C 0.8353(5) 0.3696(2) 0.4330(5)
C7 C 0.7459(5) 0.4600(2) 0.1709(5)
C8 C 0.6803(5) 0.5100(2) 0.1484(5)
C9 C 0.6892(5) 0.5453(3) 0.0674(5)
H3 H 0.64330 0.57850 0.05140
C10 C 0.7632(6) 0.5331(3) 0.0095(6)
H4 H 0.77020 0.55830 -0.04420
C11 C 0.8266(5) 0.4846(3) 0.0294(5)
H5 H 0.87610 0.47630 -0.01210
C12 C 0.8202(5) 0.4471(2) 0.1094(5)
C13 C 0.5971(6) 0.5238(2) 0.2128(5)
H6 H 0.55140 0.48980 0.21600
C14 C 0.6752(6) 0.5402(3) 0.3328(6)
H7 H 0.74160 0.51310 0.36950
H8 H 0.62180 0.54280 0.37540
H9 H 0.71400 0.57570 0.33330
C15 C 0.4960(6) 0.5671(3) 0.1488(6)
H10 H 0.43420 0.56890 0.18280
H11 H 0.45290 0.55720 0.06710
H12 H 0.53670 0.60260 0.15580
C16 C 0.8816(6) 0.3918(2) 0.1208(5)
H13 H 0.89490 0.37680 0.19800
C17 C 1.0121(6) 0.3934(3) 0.1148(6)
H14 H 1.05380 0.35800 0.13820
H15 H 1.06460 0.42170 0.16680
H16 H 1.00040 0.40150 0.03570
C18 C 0.7939(6) 0.3529(3) 0.0295(6)
H17 H 0.71280 0.35050 0.03610
H18 H 0.83280 0.31670 0.04110
H19 H 0.77970 0.36630 -0.04730
C19 C 0.9534(5) 0.3594(2) 0.5457(5)
C20 C 1.0514(5) 0.3277(2) 0.5372(5)
C21 C 1.1558(6) 0.3163(3) 0.6377(5)
H20 H 1.22330 0.29570 0.63410
C22 C 1.1642(6) 0.3342(3) 0.7430(5)
H21 H 1.23540 0.32460 0.81140
C23 C 1.0685(6) 0.3664(3) 0.7497(5)
H22 H 1.07800 0.38040 0.82230
C24 C 0.9592(6) 0.3784(2) 0.6516(5)
C25 C 1.0402(5) 0.3039(2) 0.4231(5)
H23 H 0.97670 0.32620 0.35990
C26 C 1.1646(6) 0.3061(3) 0.4084(6)
H24 H 1.19700 0.34340 0.42060
H25 H 1.14970 0.29420 0.33030
H26 H 1.22660 0.28190 0.46490
C27 C 0.9893(6) 0.2456(3) 0.4096(5)
H27 H 1.04910 0.22280 0.47110
H28 H 0.97890 0.23120 0.33450
H29 H 0.90730 0.24560 0.41470
C28 C 0.8531(6) 0.4096(3) 0.6608(6)
H30 H 0.80980 0.43040 0.58730
C29 C 0.8970(7) 0.4501(3) 0.7582(5)
H31 H 0.92480 0.43080 0.83190
H32 H 0.82700 0.47460 0.74980
H33 H 0.96760 0.47140 0.75640
C30 C 0.7561(6) 0.3708(3) 0.6721(6)
H34 H 0.72440 0.34620 0.60560
H35 H 0.68560 0.39180 0.67470
H36 H 0.79620 0.34960 0.74310
C31 C 0.5490(6) 0.2262(3) 0.2008(6)
H37 H 0.47770 0.20080 0.17140
H38 H 0.61760 0.21040 0.26840
H39 H 0.57920 0.23330 0.14070
C32 C 0.3601(6) 0.3207(3) 0.1191(6)
H40 H 0.37920 0.32150 0.05100
H41 H 0.34410 0.35780 0.13810
H42 H 0.28490 0.29820 0.10300
C33 C 0.4549(6) 0.2753(3) 0.3650(6)
H43 H 0.43480 0.30900 0.39510
H44 H 0.52680 0.25730 0.42610
H45 H 0.38130 0.25110 0.33860
C34? C 0.3647(15) 0.4357(6) 0.3272(14)
H46? H 0.29000 0.44260 0.34260
H47? H 0.36390 0.39780 0.30270
H48? H 0.36380 0.46010 0.26600
C35? C 0.4823(15) 0.4458(6) 0.4350(13)
H49? H 0.48630 0.41990 0.49600
H50? H 0.55830 0.44030 0.41930
O1? O 0.4794(14) 0.5003(8) 0.4724(10)
C36? C 0.5796(16) 0.5140(7) 0.5726(14)
H51? H 0.65940 0.50720 0.56400
H52? H 0.57950 0.49060 0.63580
C37? C 0.575(2) 0.5726(8) 0.6039(19)
H53? H 0.54450 0.59490 0.53380
H54? H 0.66000 0.58460 0.65610
H55? H 0.51750 0.57660 0.64220
Sn1B Sn 0.97683(4) 0.54361(2) 0.57518(4)
Si1B Si 1.50365(17) 0.70845(8) 0.75747(16)
C1B C 1.1603(5) 0.5864(2) 0.6363(5)
C2B C 1.2600(5) 0.5800(2) 0.7440(5)
C3B C 1.3647(5) 0.6160(2) 0.7785(5)
H1B H 1.43360 0.61080 0.85140
C4B C 1.3691(5) 0.6585(2) 0.7085(5)
C5B C 1.2666(5) 0.6648(2) 0.6034(5)
H2B H 1.26690 0.69410 0.55480
C6B C 1.1647(5) 0.6304(2) 0.5670(5)
C7B C 1.2541(5) 0.5400(2) 0.8291(5)
C8B C 1.3197(5) 0.4900(2) 0.8516(5)
C9B C 1.3108(5) 0.4547(3) 0.9326(5)
H3B H 1.35670 0.42150 0.94860
C10B C 1.2368(6) 0.4669(3) 0.9905(6)
H4B H 1.22980 0.44170 1.04420
C11B C 1.1734(5) 0.5154(3) 0.9706(5)
H5B H 1.12390 0.52370 1.01210
C12B C 1.1798(5) 0.5529(2) 0.8906(5)
C13B C 1.4029(6) 0.4762(2) 0.7872(5)
H6B H 1.44860 0.51020 0.78400
C14B C 1.3248(6) 0.4598(3) 0.6672(6)
H7B H 1.25840 0.48690 0.63050
H8B H 1.37820 0.45720 0.62460
H9B H 1.28600 0.42430 0.66670
C15B C 1.5040(6) 0.4329(3) 0.8512(6)
H10B H 1.56580 0.43110 0.81720
H11B H 1.54710 0.44280 0.93290
H12B H 1.46330 0.39740 0.84420
C16B C 1.1184(6) 0.6082(2) 0.8792(5)
H13B H 1.10510 0.62320 0.80200
C17B C 0.9879(6) 0.6066(3) 0.8852(6)
H14B H 0.94620 0.64200 0.86180
H15B H 0.93540 0.57830 0.83320
H16B H 0.99960 0.59850 0.96430
C18B C 1.2061(6) 0.6471(3) 0.9705(6)
H17B H 1.28720 0.64950 0.96390
H18B H 1.16720 0.68330 0.95890
H19B H 1.22030 0.63370 1.04730
C19B C 1.0466(5) 0.6406(2) 0.4543(5)
C20B C 0.9486(5) 0.6723(2) 0.4628(5)
C21B C 0.8442(6) 0.6837(3) 0.3623(5)
H20B H 0.77670 0.70430 0.36590
C22B C 0.8358(6) 0.6658(3) 0.2570(5)
H21B H 0.76460 0.67540 0.18860
C23B C 0.9315(6) 0.6336(3) 0.2503(5)
H22B H 0.92200 0.61960 0.17770
C24B C 1.0408(6) 0.6216(2) 0.3484(5)
C25B C 0.9598(5) 0.6961(2) 0.5769(5)
H23B H 1.02330 0.67380 0.64010
C26B C 0.8354(6) 0.6939(3) 0.5916(6)
H24B H 0.80300 0.65660 0.57940
H25B H 0.85030 0.70580 0.66970
H26B H 0.77340 0.71810 0.53510
C27B C 1.0107(6) 0.7544(3) 0.5904(5)
H27B H 0.95090 0.77720 0.52890
H28B H 1.02110 0.76880 0.66550
H29B H 1.09270 0.75440 0.58530
C28B C 1.1469(6) 0.5904(3) 0.3392(6)
H30B H 1.19020 0.56960 0.41270
C29B C 1.1030(7) 0.5499(3) 0.2418(5)
H31B H 1.07520 0.56920 0.16810
H32B H 1.17300 0.52540 0.25020
H33B H 1.03240 0.52860 0.24360
C30B C 1.2439(6) 0.6292(3) 0.3279(6)
H34B H 1.27560 0.65380 0.39440
H35B H 1.31440 0.60820 0.32530
H36B H 1.20380 0.65040 0.25690
C31B C 1.4510(6) 0.7738(3) 0.7992(6)
H37B H 1.52230 0.79920 0.82860
H38B H 1.38240 0.78960 0.73160
H39B H 1.42080 0.76670 0.85930
C32B C 1.6399(6) 0.6793(3) 0.8809(6)
H40B H 1.62080 0.67850 0.94900
H41B H 1.65590 0.64220 0.86190
H42B H 1.71510 0.70180 0.89700
C33B C 1.5451(6) 0.7247(3) 0.6350(6)
H43B H 1.56520 0.69100 0.60490
H44B H 1.47320 0.74270 0.57390
H45B H 1.61870 0.74890 0.66140
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.208 1_555 1_555
Si1 C4 1.879 1_555 1_555
C1 C2 1.390 1_555 1_555
C2 C3 1.418 1_555 1_555
C3 H1 0.951 1_555 1_555
C4 C3 1.388 1_555 1_555
C5 C4 1.384 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.410 1_555 1_555
C7 C2 1.485 1_555 1_555
C8 C7 1.411 1_555 1_555
C9 C8 1.384 1_555 1_555
H3 C9 0.949 1_555 1_555
C10 C9 1.376 1_555 1_555
H4 C10 0.951 1_555 1_555
C11 C10 1.368 1_555 1_555
H5 C11 0.950 1_555 1_555
C12 C7 1.420 1_555 1_555
C13 C8 1.541 1_555 1_555
H6 C13 0.999 1_555 1_555
C14 C13 1.474 1_555 1_555
H7 C14 0.979 1_555 1_555
H8 C14 0.980 1_555 1_555
H9 C14 0.981 1_555 1_555
C15 C13 1.544 1_555 1_555
H10 C15 0.980 1_555 1_555
H11 C15 0.981 1_555 1_555
H12 C15 0.978 1_555 1_555
C16 C12 1.513 1_555 1_555
H13 C16 1.000 1_555 1_555
C17 C16 1.548 1_555 1_555
H14 C17 0.980 1_555 1_555
H15 C17 0.980 1_555 1_555
H16 C17 0.980 1_555 1_555
C18 C16 1.524 1_555 1_555
H17 C18 0.981 1_555 1_555
H18 C18 0.981 1_555 1_555
H19 C18 0.979 1_555 1_555
C19 C6 1.541 1_555 1_555
C20 C19 1.419 1_555 1_555
C21 C20 1.379 1_555 1_555
H20 C21 0.950 1_555 1_555
C22 C21 1.376 1_555 1_555
H21 C22 0.950 1_555 1_555
C23 C22 1.395 1_555 1_555
H22 C23 0.949 1_555 1_555
C24 C19 1.402 1_555 1_555
C25 C20 1.521 1_555 1_555
H23 C25 1.000 1_555 1_555
C26 C25 1.531 1_555 1_555
H24 C26 0.978 1_555 1_555
H25 C26 0.981 1_555 1_555
H26 C26 0.980 1_555 1_555
C27 C25 1.532 1_555 1_555
H27 C27 0.980 1_555 1_555
H28 C27 0.979 1_555 1_555
H29 C27 0.980 1_555 1_555
C28 C24 1.496 1_555 1_555
H30 C28 1.000 1_555 1_555
C29 C28 1.505 1_555 1_555
H31 C29 0.980 1_555 1_555
H32 C29 0.981 1_555 1_555
H33 C29 0.980 1_555 1_555
C30 C28 1.527 1_555 1_555
H34 C30 0.980 1_555 1_555
H35 C30 0.979 1_555 1_555
H36 C30 0.979 1_555 1_555
C31 Si1 1.872 1_555 1_555
H37 C31 0.979 1_555 1_555
H38 C31 0.979 1_555 1_555
H39 C31 0.980 1_555 1_555
C32 Si1 1.852 1_555 1_555
H40 C32 0.980 1_555 1_555
H41 C32 0.980 1_555 1_555
H42 C32 0.981 1_555 1_555
C33 Si1 1.855 1_555 1_555
H43 C33 0.980 1_555 1_555
H44 C33 0.980 1_555 1_555
H45 C33 0.979 1_555 1_555
Sn1B Sn1 3.066 1_555 1_555
Si1B C4B 1.879 1_555 1_555
C1B Sn1B 2.208 1_555 1_555
C2B C1B 1.390 1_555 1_555
C3B C2B 1.418 1_555 1_555
H1B C3B 0.951 1_555 1_555
C4B C3B 1.388 1_555 1_555
C5B C4B 1.384 1_555 1_555
H2B C5B 0.950 1_555 1_555
C6B C1B 1.410 1_555 1_555
C7B C2B 1.485 1_555 1_555
C8B C7B 1.411 1_555 1_555
C9B C8B 1.384 1_555 1_555
H3B C9B 0.949 1_555 1_555
C10B C9B 1.376 1_555 1_555
H4B C10B 0.951 1_555 1_555
C11B C10B 1.368 1_555 1_555
H5B C11B 0.950 1_555 1_555
C12B C7B 1.420 1_555 1_555
C13B C8B 1.541 1_555 1_555
H6B C13B 0.999 1_555 1_555
C14B C13B 1.474 1_555 1_555
H7B C14B 0.979 1_555 1_555
H8B C14B 0.980 1_555 1_555
H9B C14B 0.981 1_555 1_555
C15B C13B 1.544 1_555 1_555
H10B C15B 0.980 1_555 1_555
H11B C15B 0.981 1_555 1_555
H12B C15B 0.978 1_555 1_555
C16B C12B 1.513 1_555 1_555
H13B C16B 1.000 1_555 1_555
C17B C16B 1.548 1_555 1_555
H14B C17B 0.980 1_555 1_555
H15B C17B 0.980 1_555 1_555
H16B C17B 0.980 1_555 1_555
C18B C16B 1.524 1_555 1_555
H17B C18B 0.981 1_555 1_555
H18B C18B 0.981 1_555 1_555
H19B C18B 0.979 1_555 1_555
C19B C6B 1.541 1_555 1_555
C20B C19B 1.419 1_555 1_555
C21B C20B 1.379 1_555 1_555
H20B C21B 0.950 1_555 1_555
C22B C21B 1.376 1_555 1_555
H21B C22B 0.950 1_555 1_555
C23B C22B 1.395 1_555 1_555
H22B C23B 0.949 1_555 1_555
C24B C19B 1.402 1_555 1_555
C25B C20B 1.521 1_555 1_555
H23B C25B 1.000 1_555 1_555
C26B C25B 1.531 1_555 1_555
H24B C26B 0.978 1_555 1_555
H25B C26B 0.981 1_555 1_555
H26B C26B 0.980 1_555 1_555
C27B C25B 1.532 1_555 1_555
H27B C27B 0.980 1_555 1_555
H28B C27B 0.979 1_555 1_555
H29B C27B 0.980 1_555 1_555
C28B C24B 1.496 1_555 1_555
H30B C28B 1.000 1_555 1_555
C29B C28B 1.505 1_555 1_555
H31B C29B 0.980 1_555 1_555
H32B C29B 0.981 1_555 1_555
H33B C29B 0.980 1_555 1_555
C30B C28B 1.527 1_555 1_555
H34B C30B 0.980 1_555 1_555
H35B C30B 0.979 1_555 1_555
H36B C30B 0.979 1_555 1_555
C31B Si1B 1.872 1_555 1_555
H37B C31B 0.979 1_555 1_555
H38B C31B 0.979 1_555 1_555
H39B C31B 0.980 1_555 1_555
C32B Si1B 1.852 1_555 1_555
H40B C32B 0.980 1_555 1_555
H41B C32B 0.980 1_555 1_555
H42B C32B 0.981 1_555 1_555
C33B Si1B 1.855 1_555 1_555
H43B C33B 0.980 1_555 1_555
H44B C33B 0.980 1_555 1_555
H45B C33B 0.979 1_555 1_555
C5 C6 1.369 1_555 1_555
C11 C12 1.398 1_555 1_555
C23 C24 1.395 1_555 1_555
C5B C6B 1.369 1_555 1_555
C11B C12B 1.398 1_555 1_555
C23B C24B 1.395 1_555 1_555
#END

data_CSD_CIF_ULETUA
_audit_creation_date 2004-01-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ULETUA
_database_code_depnum_ccdc_archive 'CCDC 221953'
_chemical_formula_sum 'C88 H130 K1 O7 Sn2'
_chemical_formula_moiety
;
C24 H48 K1 O6 1+,C60 H74 Sn2 1-,C4 H8 O1
;
_journal_coden_Cambridge 4
_journal_volume 125
_journal_year 2003
_journal_page_first 11626
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Lihung Pu"
"A.D.Phillips"
"A.F.Richards"
"M.Stender"
"R.S.Simons"
"M.M.Olmstead"
"P.P.Power"
_chemical_name_systematic
;
hexakis(Tetrahydrofuran)-potassium 
bis(2,6-bis(2,6-di-isopropylphenyl)phenyl)-di-tin tetrahydrofuran solvate
;
_chemical_melting_point 425.15
_cell_volume   4516.021
_exptl_crystal_colour 'dichroic orange-green'
_exptl_special_details
;
Melts with decomposition.
highly air- and moisture-sensitive

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 143
_refine_special_details
;
Tetrahydrofurans are all disordered, coordinated have occupancies 
0.665:0.335, 0.58:0.42 and the uncoordinated molecule 0.31:0.19.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0546
_refine_ls_wR_factor_gt 0.0546
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,z
4 1/2+x,1/2-y,z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-z
8 -1/2-x,-1/2+y,-z
_cell_length_a 17.433(2)
_cell_length_b 18.014(3)
_cell_length_c 14.4750(18)
_cell_angle_alpha 90
_cell_angle_beta 96.551(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.13
O 0.68
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 1.04888(2) 0.50000 0.42934(3)
K1 K 0.50000 0.50000 0.00000
C1 C 0.9571(4) 0.50000 0.3069(4)
C2 C 0.9318(3) 0.5668(3) 0.2630(3)
C3 C 0.8802(3) 0.5661(3) 0.1805(4)
H1 H 0.86290 0.61160 0.15230
C4 C 0.8549(5) 0.50000 0.1405(6)
H2 H 0.81990 0.50000 0.08530
C5 C 0.9635(3) 0.6405(3) 0.2974(3)
C6 C 1.0336(3) 0.6657(3) 0.2666(4)
C7 C 1.0598(4) 0.7363(4) 0.2935(5)
H3 H 1.10640 0.75400 0.27320
C8 C 1.0201(4) 0.7812(4) 0.3484(5)
H4 H 1.03890 0.82950 0.36490
C9 C 0.9531(4) 0.7560(3) 0.3796(5)
H5 H 0.92640 0.78690 0.41860
C10 C 0.9235(3) 0.6854(3) 0.3546(4)
C11 C 1.0775(4) 0.6193(4) 0.2054(4)
H6 H 1.05600 0.56780 0.20480
C12 C 1.0664(6) 0.6488(8) 0.1056(6)
H7 H 1.01140 0.64770 0.08210
H8 H 1.09530 0.61760 0.06610
H9 H 1.08550 0.69990 0.10460
C13 C 1.1631(4) 0.6149(5) 0.2392(5)
H10 H 1.17000 0.60070 0.30500
H11 H 1.18700 0.66340 0.23180
H12 H 1.18760 0.57780 0.20270
C14 C 0.8477(3) 0.6609(3) 0.3872(4)
H13 H 0.84430 0.60570 0.38070
C15 C 0.7793(4) 0.6944(5) 0.3248(5)
H14 H 0.78360 0.68170 0.25980
H15 H 0.77980 0.74860 0.33190
H16 H 0.73090 0.67450 0.34290
C16 C 0.8406(4) 0.6799(4) 0.4890(4)
H17 H 0.88700 0.66300 0.52800
H18 H 0.79510 0.65530 0.50860
H19 H 0.83540 0.73380 0.49550
O1 O 0.4070(5) 0.6012(5) 0.0551(9)
C17 C 0.4381(10) 0.6682(11) 0.0906(18)
H20 H 0.47130 0.69100 0.04730
H21 H 0.46900 0.66040 0.15160
C18 C 0.3321(11) 0.5957(12) 0.071(2)
H22 H 0.32650 0.58000 0.13510
H23 H 0.30240 0.56190 0.02600
C19 C 0.3733(12) 0.7135(10) 0.1002(17)
H24 H 0.36640 0.72090 0.16660
H25 H 0.37850 0.76250 0.07070
C20 C 0.3111(13) 0.6732(16) 0.054(3)
H26 H 0.30480 0.68440 -0.01340
H27 H 0.26240 0.68500 0.07980
C21? C 0.4194(16) 0.6284(18) 0.1393(14)
H28? H 0.46990 0.65420 0.14780
H29? H 0.42060 0.58780 0.18550
C22? C 0.3392(17) 0.6372(18) 0.0080(16)
H30? H 0.29400 0.60360 0.00300
H31? H 0.34830 0.65380 -0.05500
C23? C 0.3596(17) 0.6787(18) 0.1528(15)
H32? H 0.32030 0.65380 0.18610
H33? H 0.38080 0.72120 0.19100
C24? C 0.3276(18) 0.7027(15) 0.0706(17)
H34? H 0.35420 0.74760 0.05080
H35? H 0.27210 0.71390 0.07170
O2 O 0.5959(7) 0.50000 0.1604(7)
C25 C 0.646(1) 0.5594(5) 0.2034(10)
H36 H 0.62880 0.60990 0.18380
H37 H 0.70140 0.55230 0.19620
C26? C 0.5945(17) 0.5598(5) 0.2221(17)
H38? H 0.54990 0.55840 0.25870
H39? H 0.59790 0.60870 0.19160
C27 C 0.6237(16) 0.5362(5) 0.3046(13)
H40 H 0.66220 0.55570 0.35430
H41 H 0.57210 0.55570 0.31430
C28? C 0.6727(17) 0.5353(5) 0.280(2)
H42? H 0.71730 0.55460 0.25070
H43? H 0.67560 0.55460 0.34420
O3 O 0.3079(13) 0.50000 0.4236(19)
C29 C 0.3502(13) 0.4396(15) 0.391(3)
H44 H 0.34730 0.43910 0.32330
H45 H 0.33380 0.39180 0.41510
C30? C 0.3506(9) 0.4333(9) 0.4326(16)
H46? H 0.32390 0.39220 0.39750
H47? H 0.36470 0.41920 0.49810
C31 C 0.4264(13) 0.4619(5) 0.435(2)
H48 H 0.43550 0.44270 0.49940
H49 H 0.46690 0.44270 0.39910
C32? C 0.4178(12) 0.4617(5) 0.3880(19)
H50? H 0.42250 0.44810 0.32300
H51? H 0.46500 0.47630 0.42770
Sn1D Sn 0.95112(2) 0.50000 0.57066(3)
C1D C 1.0429(4) 0.50000 0.6931(4)
C2D C 1.0682(3) 0.4332(3) 0.7370(3)
C3D C 1.1198(3) 0.4339(3) 0.8195(4)
H1D H 1.13710 0.38840 0.84770
C4D C 1.1451(5) 0.50000 0.8595(6)
C3F C 1.1198(3) 0.5661(3) 0.8195(4)
C2F C 1.0682(3) 0.5668(3) 0.7370(3)
C5F C 1.0365(3) 0.6405(3) 0.7026(3)
C6F C 0.9664(3) 0.6657(3) 0.7334(4)
C7F C 0.9402(4) 0.7363(4) 0.7065(5)
H3F H 0.89360 0.75400 0.72680
C8F C 0.9799(4) 0.7812(4) 0.6516(5)
H4F H 0.96110 0.82950 0.63510
C9F C 1.0469(4) 0.7560(3) 0.6204(5)
H5F H 1.07360 0.78690 0.58140
C10F C 1.0765(3) 0.6854(3) 0.6454(4)
C14F C 1.1523(3) 0.6609(3) 0.6128(4)
H13F H 1.15570 0.60570 0.61930
C15F C 1.2207(4) 0.6944(5) 0.6752(5)
H14F H 1.21640 0.68170 0.74020
H15F H 1.22020 0.74860 0.66810
H16F H 1.26910 0.67450 0.65710
C16F C 1.1594(4) 0.6799(4) 0.5110(4)
H17F H 1.11300 0.66300 0.47200
H18F H 1.20490 0.65530 0.49140
H19F H 1.16460 0.73380 0.50450
C11F C 0.9225(4) 0.6193(4) 0.7946(4)
H6F H 0.94400 0.56780 0.79520
C12F C 0.9336(6) 0.6488(8) 0.8944(6)
H7F H 0.98860 0.64770 0.91790
H8F H 0.90470 0.61760 0.93390
H9F H 0.91450 0.69990 0.89540
C13F C 0.8369(4) 0.6149(5) 0.7608(5)
H10F H 0.83000 0.60070 0.69500
H11F H 0.81300 0.66340 0.76820
H12F H 0.81240 0.57780 0.79730
H1F H 1.13710 0.61160 0.84770
H2D H 1.18010 0.50000 0.91470
C5D C 1.0365(3) 0.3595(3) 0.7026(3)
C6D C 0.9664(3) 0.3343(3) 0.7334(4)
C7D C 0.9402(4) 0.2637(4) 0.7065(5)
H3D H 0.89360 0.24600 0.72680
C8D C 0.9799(4) 0.2188(4) 0.6516(5)
H4D H 0.96110 0.17050 0.63510
C9D C 1.0469(4) 0.2440(3) 0.6204(5)
H5D H 1.07360 0.21310 0.58140
C10D C 1.0765(3) 0.3146(3) 0.6454(4)
C14D C 1.1523(3) 0.3391(3) 0.6128(4)
H13D H 1.15570 0.39430 0.61930
C15D C 1.2207(4) 0.3056(5) 0.6752(5)
H14D H 1.21640 0.31830 0.74020
H15D H 1.22020 0.25140 0.66810
H16D H 1.26910 0.32550 0.65710
C16D C 1.1594(4) 0.3201(4) 0.5110(4)
H17D H 1.11300 0.33700 0.47200
H18D H 1.20490 0.34470 0.49140
H19D H 1.16460 0.26620 0.50450
C11D C 0.9225(4) 0.3807(4) 0.7946(4)
H6D H 0.94400 0.43220 0.79520
C12D C 0.9336(6) 0.3512(8) 0.8944(6)
H7D H 0.98860 0.35230 0.91790
H8D H 0.90470 0.38240 0.93390
H9D H 0.91450 0.30010 0.89540
C13D C 0.8369(4) 0.3851(5) 0.7608(5)
H10D H 0.83000 0.39930 0.69500
H11D H 0.81300 0.33660 0.76820
H12D H 0.81240 0.42220 0.79730
C3B C 0.8802(3) 0.4339(3) 0.1805(4)
C2B C 0.9318(3) 1.4332(3) 0.2630(3)
C5B C 0.9635(3) 2.3595(3) 0.2974(3)
C6B C 1.0336(3) 3.3343(3) 0.2666(4)
C7B C 1.0598(4) 4.2637(4) 0.2935(5)
H3B H 1.10640 5.24600 0.27320
C8B C 1.0201(4) 6.2188(4) 0.3484(5)
H4B H 1.03890 7.17050 0.36490
C9B C 0.9531(4) 8.2440(3) 0.3796(5)
H5B H 0.92640 9.21310 0.41860
C10B C 0.9235(3) 10.3146(3) 0.3546(4)
C14B C 0.8477(3) 11.3391(3) 0.3872(4)
H13B H 0.84430 12.39430 0.38070
C15B C 0.7793(4) 13.3056(5) 0.3248(5)
H14B H 0.78360 14.31830 0.25980
H15B H 0.77980 15.25140 0.33190
H16B H 0.73090 16.32550 0.34290
C16B C 0.8406(4) 17.3201(4) 0.4890(4)
H17B H 0.88700 18.33700 0.52800
H18B H 0.79510 19.34470 0.50860
H19B H 0.83540 20.26620 0.49550
C11B C 1.0775(4) 21.3807(4) 0.2054(4)
H6B H 1.05600 22.43220 0.20480
C12B C 1.0664(6) 23.3512(8) 0.1056(6)
H7B H 1.01140 24.35230 0.08210
H8B H 1.09530 25.38240 0.06610
H9B H 1.08550 26.30010 0.10460
C13B C 1.1631(4) 27.3851(5) 0.2392(5)
H10B H 1.17000 28.39930 0.30500
H11B H 1.18700 29.33660 0.23180
H12B H 1.18760 30.42220 0.20270
H1B H 0.86290 31.38840 0.15230
O1B O 0.4070(5) 32.3988(5) 0.0551(9)
C17B C 0.4381(10) 33.3318(11) 0.0906(18)
H20B H 0.47130 34.30900 0.04730
H21B H 0.46900 35.33960 0.15160
C19B C 0.3733(12) 36.2865(10) 0.1002(17)
H24B H 0.36640 37.27910 0.16660
H25B H 0.37850 38.23750 0.07070
C20B C 0.3111(13) 39.3268(16) 0.054(3)
C18B C 0.3321(11) 40.4043(12) 0.071(2)
H22B H 0.32650 41.42000 0.13510
H23B H 0.30240 42.43810 0.02600
H26B H 0.30480 43.31560 -0.01340
H27B H 0.26240 44.31500 0.07980
O1D O 0.5930(5) 0.3988(5) -0.0551(9)
C17D C 0.5619(10) 0.3318(11) -0.0906(18)
H20D H 0.52870 0.30900 -0.04730
H21D H 0.53100 0.33960 -0.15160
C19D C 0.6267(12) 0.2865(10) -0.1002(17)
H24D H 0.63360 0.27910 -0.16660
H25D H 0.62150 0.23750 -0.07070
C20D C 0.6889(13) 0.3268(16) -0.054(3)
C18D C 0.6679(11) 0.4043(12) -0.071(2)
H22D H 0.67350 0.42000 -0.13510
H23D H 0.69760 0.43810 -0.02600
H26D H 0.69520 0.31560 0.01340
H27D H 0.73760 0.31500 -0.07980
O1F O 0.5930(5) -44.3988(5) -0.0551(9)
C17F C 0.5619(10) -44.3318(11) -0.0906(18)
H20F H 0.52870 -44.30900 -0.04730
H21F H 0.53100 -44.33960 -0.15160
C19F C 0.6267(12) -44.2865(10) -0.1002(17)
H24F H 0.63360 -44.27910 -0.16660
H25F H 0.62150 -44.23750 -0.07070
C20F C 0.6889(13) -44.3268(16) -0.054(3)
C18F C 0.6679(11) -44.4043(12) -0.071(2)
H22F H 0.67350 -44.42000 -0.13510
H23F H 0.69760 -44.43810 -0.02600
H26F H 0.69520 -44.31560 0.01340
H27F H 0.73760 -44.31500 -0.07980
C27B C 0.6237(16) 45.4638(5) 0.3046(13)
C25B C 0.646(1) 46.4406(5) 0.2034(10)
H36B H 0.62880 47.39010 0.18380
H37B H 0.70140 48.44770 0.19620
H40B H 0.66220 49.44430 0.35430
H41B H 0.57210 50.44430 0.31430
O2D O 0.4041(7) 0.50000 -0.1604(7)
C25D C 0.354(1) 0.4406(5) -0.2034(10)
H36D H 0.37120 0.39010 -0.18380
H37D H 0.29860 0.44770 -0.19620
C27D C 0.3763(16) 0.4638(5) -0.3046(13)
C27F C 0.3763(16) -50.4638(5) -0.3046(13)
C25F C 0.354(1) -50.4406(5) -0.2034(10)
H36F H 0.37120 -50.39010 -0.18380
H37F H 0.29860 -50.44770 -0.19620
H40F H 0.33780 -50.44430 -0.35430
H41F H 0.42790 -50.44430 -0.31430
H40D H 0.33780 0.44430 -0.35430
H41D H 0.42790 0.44430 -0.31430
C31B C 0.4264(13) 51.5381(5) 0.435(2)
C29B C 0.3502(13) 52.5604(15) 0.391(3)
H44B H 0.34730 53.56090 0.32330
H45B H 0.33380 54.60820 0.41510
H48B H 0.43550 55.55730 0.49940
H49B H 0.46690 56.55730 0.39910
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 C1 2.248 1_555 1_555
K1 O1 2.624 1_555 1_555
C1 C2 1.408 1_555 1_555
C2 C3 1.411 1_555 1_555
C3 H1 0.949 1_555 1_555
C4 C3 1.375 1_555 1_555
H2 C4 0.948 1_555 1_555
C5 C2 1.501 1_555 1_555
C6 C5 1.422 1_555 1_555
C7 C6 1.392 1_555 1_555
H3 C7 0.950 1_555 1_555
C8 C7 1.375 1_555 1_555
H4 C8 0.951 1_555 1_555
C9 C8 1.376 1_555 1_555
H5 C9 0.951 1_555 1_555
C10 C5 1.399 1_555 1_555
C11 C6 1.491 1_555 1_555
H6 C11 1.000 1_555 1_555
C12 C11 1.531 1_555 1_555
H7 C12 0.980 1_555 1_555
H8 C12 0.981 1_555 1_555
H9 C12 0.980 1_555 1_555
C13 C11 1.519 1_555 1_555
H10 C13 0.980 1_555 1_555
H11 C13 0.979 1_555 1_555
H12 C13 0.980 1_555 1_555
C14 C10 1.519 1_555 1_555
H13 C14 1.000 1_555 1_555
C15 C14 1.535 1_555 1_555
H14 C15 0.979 1_555 1_555
H15 C15 0.982 1_555 1_555
H16 C15 0.980 1_555 1_555
C16 C14 1.531 1_555 1_555
H17 C16 0.981 1_555 1_555
H18 C16 0.978 1_555 1_555
H19 C16 0.981 1_555 1_555
O1 C17 1.397 1_555 1_555
C17 H20 0.990 1_555 1_555
H21 C17 0.990 1_555 1_555
C18 O1 1.355 1_555 1_555
H22 C18 0.985 1_555 1_555
H23 C18 0.993 1_555 1_555
C19 C17 1.413 1_555 1_555
H24 C19 0.991 1_555 1_555
H25 C19 0.989 1_555 1_555
C20 C18 1.457 1_555 1_555
H26 C20 0.990 1_555 1_555
H27 C20 0.989 1_555 1_555
O2 K1 2.702 1_555 1_555
C25 O2 1.473 1_555 1_555
H36 C25 0.989 1_555 1_555
H37 C25 0.991 1_555 1_555
C27 C25 1.613 1_555 1_555
H40 C27 0.991 1_555 1_555
H41 C27 0.991 1_555 1_555
O3 C29 1.425 1_555 1_555
C29 H44 0.976 1_555 1_555
H45 C29 0.984 1_555 1_555
C31 C29 1.462 1_555 1_555
H48 C31 0.990 1_555 1_555
H49 C31 0.986 1_555 1_555
Sn1D Sn1 2.808 1_555 1_555
C1D Sn1D 2.248 1_555 1_555
C2D C1D 1.408 1_555 1_555
C3D C2D 1.411 1_555 1_555
H1D C3D 0.949 1_555 1_555
C4D C3D 1.375 1_555 1_555
C3F C4D 1.375 1_555 1_555
C2F C1D 1.408 1_555 1_555
C5F C2F 1.501 1_555 1_555
C6F C5F 1.422 1_555 1_555
C7F C6F 1.392 1_555 1_555
H3F C7F 0.950 1_555 1_555
C8F C7F 1.375 1_555 1_555
H4F C8F 0.951 1_555 1_555
C9F C8F 1.376 1_555 1_555
H5F C9F 0.951 1_555 1_555
C10F C5F 1.399 1_555 1_555
C14F C10F 1.519 1_555 1_555
H13F C14F 1.000 1_555 1_555
C15F C14F 1.535 1_555 1_555
H14F C15F 0.979 1_555 1_555
H15F C15F 0.982 1_555 1_555
H16F C15F 0.980 1_555 1_555
C16F C14F 1.531 1_555 1_555
H17F C16F 0.981 1_555 1_555
H18F C16F 0.978 1_555 1_555
H19F C16F 0.981 1_555 1_555
C11F C6F 1.491 1_555 1_555
H6F C11F 1.000 1_555 1_555
C12F C11F 1.531 1_555 1_555
H7F C12F 0.980 1_555 1_555
H8F C12F 0.981 1_555 1_555
H9F C12F 0.980 1_555 1_555
C13F C11F 1.519 1_555 1_555
H10F C13F 0.980 1_555 1_555
H11F C13F 0.979 1_555 1_555
H12F C13F 0.980 1_555 1_555
H1F C3F 0.949 1_555 1_555
H2D C4D 0.948 1_555 1_555
C5D C2D 1.501 1_555 1_555
C6D C5D 1.422 1_555 1_555
C7D C6D 1.392 1_555 1_555
H3D C7D 0.950 1_555 1_555
C8D C7D 1.375 1_555 1_555
H4D C8D 0.951 1_555 1_555
C9D C8D 1.376 1_555 1_555
H5D C9D 0.951 1_555 1_555
C10D C5D 1.399 1_555 1_555
C14D C10D 1.519 1_555 1_555
H13D C14D 1.000 1_555 1_555
C15D C14D 1.535 1_555 1_555
H14D C15D 0.979 1_555 1_555
H15D C15D 0.982 1_555 1_555
H16D C15D 0.980 1_555 1_555
C16D C14D 1.531 1_555 1_555
H17D C16D 0.981 1_555 1_555
H18D C16D 0.978 1_555 1_555
H19D C16D 0.981 1_555 1_555
C11D C6D 1.491 1_555 1_555
H6D C11D 1.000 1_555 1_555
C12D C11D 1.531 1_555 1_555
H7D C12D 0.980 1_555 1_555
H8D C12D 0.981 1_555 1_555
H9D C12D 0.980 1_555 1_555
C13D C11D 1.519 1_555 1_555
H10D C13D 0.980 1_555 1_555
H11D C13D 0.979 1_555 1_555
H12D C13D 0.980 1_555 1_555
C3B C4 1.375 1_555 1_555
C2B C1 16.827 1_555 1_555
C5B C2B 16.701 1_555 1_555
C6B C5B 17.612 1_555 1_555
C7B C6B 16.752 1_555 1_555
H3B C7B 17.718 1_555 1_555
C8B C7B 35.237 1_555 1_555
H4B C8B 17.148 1_555 1_555
C9B C8B 36.505 1_555 1_555
H5B C9B 17.474 1_555 1_555
C10B C5B 143.308 1_555 1_555
C14B C10B 18.512 1_555 1_555
H13B C14B 19.009 1_555 1_555
C15B C14B 35.453 1_555 1_555
H14B C15B 18.268 1_555 1_555
H15B C15B 35.052 1_555 1_555
H16B C15B 54.408 1_555 1_555
C16B C14B 107.752 1_555 1_555
H17B C16B 18.342 1_555 1_555
H18B C16B 36.482 1_555 1_555
H19B C16B 53.071 1_555 1_555
C11B C6B 325.090 1_555 1_555
H6B C11B 18.945 1_555 1_555
C12B C11B 35.526 1_555 1_555
H7B C12B 18.060 1_555 1_555
H8B C12B 36.599 1_555 1_555
H9B C12B 53.123 1_555 1_555
C13B C11B 108.174 1_555 1_555
H10B C13B 18.294 1_555 1_555
H11B C13B 35.157 1_555 1_555
H12B C13B 54.715 1_555 1_555
H1B C3B 557.615 1_555 1_555
O1B K1 574.628 1_555 1_555
C17B O1B 16.822 1_555 1_555
H20B C17B 17.626 1_555 1_555
H21B C17B 36.182 1_555 1_555
C19B C17B 53.238 1_555 1_555
H24B C19B 17.908 1_555 1_555
H25B C19B 35.148 1_555 1_555
C20B C19B 54.781 1_555 1_555
C18B O1B 144.217 1_555 1_555
H22B C18B 18.321 1_555 1_555
H23B C18B 36.645 1_555 1_555
H26B C20B 71.861 1_555 1_555
H27B C20B 89.863 1_555 1_555
O1D K1 2.624 1_555 1_555
C17D O1D 1.397 1_555 1_555
H20D C17D 0.990 1_555 1_555
H21D C17D 0.990 1_555 1_555
C19D C17D 1.413 1_555 1_555
H24D C19D 0.991 1_555 1_555
H25D C19D 0.989 1_555 1_555
C20D C19D 1.409 1_555 1_555
C18D O1D 1.355 1_555 1_555
H22D C18D 0.985 1_555 1_555
H23D C18D 0.993 1_555 1_555
H26D C20D 0.990 1_555 1_555
H27D C20D 0.989 1_555 1_555
O1F K1 808.809 1_555 1_555
C17F O1F 1.397 1_555 1_555
H20F C17F 0.990 1_555 1_555
H21F C17F 0.990 1_555 1_555
C19F C17F 1.413 1_555 1_555
H24F C19F 0.991 1_555 1_555
H25F C19F 0.989 1_555 1_555
C20F C19F 1.409 1_555 1_555
C18F O1F 1.355 1_555 1_555
H22F C18F 0.985 1_555 1_555
H23F C18F 0.993 1_555 1_555
H26F C20F 0.990 1_555 1_555
H27F C20F 0.989 1_555 1_555
C27B C27 809.326 1_555 1_555
C25B O2 827.575 1_555 1_555
H36B C25B 17.109 1_555 1_555
H37B C25B 36.169 1_555 1_555
H40B C27B 71.711 1_555 1_555
H41B C27B 89.724 1_555 1_555
O2D K1 2.702 1_555 1_555
C25D O2D 1.473 1_555 1_555
H36D C25D 0.989 1_555 1_555
H37D C25D 0.991 1_555 1_555
C27D C25D 1.613 1_555 1_555
C27F C27D 917.410 1_555 1_555
C25F O2D 917.645 1_555 1_555
H36F C25F 0.989 1_555 1_555
H37F C25F 0.991 1_555 1_555
H40F C27F 0.991 1_555 1_555
H41F C27F 0.991 1_555 1_555
H40D C27D 0.991 1_555 1_555
H41D C27D 0.991 1_555 1_555
C31B C31 920.087 1_555 1_555
C29B O3 937.816 1_555 1_555
H44B C29B 18.049 1_555 1_555
H45B C29B 36.892 1_555 1_555
H48B C31B 72.408 1_555 1_555
H49B C31B 90.421 1_555 1_555
C9 C10 1.404 1_555 1_555
C19 C20 1.409 1_555 1_555
C3F C2F 1.411 1_555 1_555
C9F C10F 1.404 1_555 1_555
C9D C10D 1.404 1_555 1_555
C3B C2B 18.057 1_555 1_555
C9B C10B 37.305 1_555 1_555
C20B C18B 19.415 1_555 1_555
C20D C18D 1.457 1_555 1_555
C20F C18F 1.457 1_555 1_555
C27B C25B 17.665 1_555 1_555
C27F C25F 1.613 1_555 1_555
C31B C29B 18.469 1_555 1_555
#END
