# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Edward Tiekink'
_publ_contact_author_email       EDWARD.TIEKINK@UTSA.EDU

_publ_section_title              
;
The influence of crystal packing effects upon the
molecular structures of Ph3Sn(CH2)nSnPh3, n = 1 to 8, as determined
by X-ray crystallography and DFT molecular orbital calculations.
Supramolecular aggregation patterns sustained by C-H... pi interactions
;
loop_
_publ_author_name
'Edward Tiekink'
'Ryan Phillip Anthony Bettens'
'D Dakternieks'
'Andrew Duthie'
'Fong Sheen Kuan'

# Attachment '1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 713895'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H32 Sn2'
_chemical_formula_sum            'C37 H32 Sn2'
_chemical_formula_weight         714.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.581(5)
_cell_length_b                   13.149(4)
_cell_length_c                   24.190(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.75(4)
_cell_angle_gamma                90
_cell_volume                     6215(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      7.3
_cell_measurement_theta_max      8.6

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
The application of an empirical absorption correction did not result
in an improved Rint and hence, an absorption correction was not
applied.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ

_diffrn_standards_number         3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_%        1.4

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
6 1 4
7 -1 2
6 3 2

_diffrn_reflns_number            14666
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.0
_diffrn_reflns_theta_max         27.5
_reflns_number_total             14260
_reflns_number_gt                7824
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14260
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_ref         0.115
_refine_ls_wR_factor_gt          0.091
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_restrained_S_all      1.00
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.520902(19) 0.75262(3) 0.134469(15) 0.03330(10) Uani 1 1 d . . .
Sn2 Sn 0.608284(18) 0.86007(3) 0.014301(15) 0.03097(10) Uani 1 1 d . . .
Sn3 Sn 0.082177(19) 0.29783(3) 0.122098(15) 0.03144(10) Uani 1 1 d . . .
Sn4 Sn 0.034636(19) 0.17038(3) 0.251842(15) 0.03235(10) Uani 1 1 d . . .
C1 C 0.5170(3) 0.8245(5) 0.0544(2) 0.0359(13) Uani 1 1 d . . .
H1A H 0.4889 0.7804 0.0288 0.043 Uiso 1 1 calc R . .
H1B H 0.4915 0.8890 0.0577 0.043 Uiso 1 1 calc R . .
C2 C 0.0753(3) 0.2967(5) 0.2106(2) 0.0387(13) Uani 1 1 d . . .
H2A H 0.1222 0.3081 0.2274 0.046 Uiso 1 1 calc R . .
H2B H 0.0479 0.3568 0.2199 0.046 Uiso 1 1 calc R . .
C11 C 0.4239(3) 0.7725(4) 0.1702(2) 0.0353(13) Uani 1 1 d . . .
C12 C 0.3850(3) 0.8600(5) 0.1644(2) 0.0500(17) Uani 1 1 d . . .
H12 H 0.4023 0.9165 0.1453 0.060 Uiso 1 1 calc R . .
C13 C 0.3215(4) 0.8670(6) 0.1856(3) 0.066(2) Uani 1 1 d . . .
H13 H 0.2956 0.9278 0.1810 0.079 Uiso 1 1 calc R . .
C14 C 0.2959(3) 0.7866(6) 0.2131(3) 0.059(2) Uani 1 1 d . . .
H14 H 0.2521 0.7915 0.2276 0.071 Uiso 1 1 calc R . .
C15 C 0.3329(4) 0.6991(6) 0.2201(3) 0.061(2) Uani 1 1 d . . .
H15 H 0.3150 0.6433 0.2394 0.073 Uiso 1 1 calc R . .
C16 C 0.3970(3) 0.6919(5) 0.1987(3) 0.0458(15) Uani 1 1 d . . .
H16 H 0.4227 0.6310 0.2037 0.055 Uiso 1 1 calc R . .
C21 C 0.5302(3) 0.5917(5) 0.1266(2) 0.0397(14) Uani 1 1 d . . .
C22 C 0.4896(4) 0.5387(6) 0.0863(3) 0.061(2) Uani 1 1 d . . .
H22 H 0.4604 0.5756 0.0606 0.073 Uiso 1 1 calc R . .
C23 C 0.4913(5) 0.4359(7) 0.0833(4) 0.083(3) Uani 1 1 d . . .
H23 H 0.4644 0.4024 0.0547 0.099 Uiso 1 1 calc R . .
C24 C 0.5313(5) 0.3782(6) 0.1210(4) 0.078(3) Uani 1 1 d . . .
H24 H 0.5309 0.3061 0.1192 0.094 Uiso 1 1 calc R . .
C25 C 0.5710(4) 0.4276(6) 0.1603(4) 0.063(2) Uani 1 1 d . . .
H25 H 0.5999 0.3895 0.1858 0.076 Uiso 1 1 calc R . .
C26 C 0.5702(3) 0.5328(5) 0.1641(3) 0.0470(16) Uani 1 1 d . . .
H26 H 0.5975 0.5655 0.1928 0.056 Uiso 1 1 calc R . .
C31 C 0.5985(3) 0.8129(4) 0.1918(2) 0.0339(12) Uani 1 1 d . . .
C32 C 0.5800(3) 0.8719(5) 0.2358(2) 0.0427(14) Uani 1 1 d . . .
H32 H 0.5329 0.8843 0.2406 0.051 Uiso 1 1 calc R . .
C33 C 0.6294(4) 0.9130(5) 0.2732(3) 0.0535(17) Uani 1 1 d . . .
H33 H 0.6159 0.9522 0.3036 0.064 Uiso 1 1 calc R . .
C34 C 0.6986(4) 0.8971(5) 0.2662(3) 0.0575(19) Uani 1 1 d . . .
H34 H 0.7324 0.9268 0.2911 0.069 Uiso 1 1 calc R . .
C35 C 0.7174(3) 0.8384(5) 0.2232(3) 0.0484(16) Uani 1 1 d . . .
H35 H 0.7645 0.8262 0.2188 0.058 Uiso 1 1 calc R . .
C36 C 0.6685(3) 0.7963(5) 0.1859(2) 0.0398(14) Uani 1 1 d . . .
H36 H 0.6825 0.7559 0.1561 0.048 Uiso 1 1 calc R . .
C41 C 0.5825(3) 0.8608(4) -0.0732(2) 0.0344(12) Uani 1 1 d . . .
C42 C 0.6284(3) 0.8266(5) -0.1111(2) 0.0398(14) Uani 1 1 d . . .
H42 H 0.6717 0.8000 -0.0982 0.048 Uiso 1 1 calc R . .
C43 C 0.6108(4) 0.8317(6) -0.1673(3) 0.0527(18) Uani 1 1 d . . .
H43 H 0.6424 0.8095 -0.1928 0.063 Uiso 1 1 calc R . .
C44 C 0.5483(4) 0.8681(6) -0.1864(3) 0.0573(18) Uani 1 1 d . . .
H44 H 0.5370 0.8713 -0.2252 0.069 Uiso 1 1 calc R . .
C45 C 0.5018(3) 0.9000(5) -0.1505(3) 0.0508(16) Uani 1 1 d . . .
H45 H 0.4583 0.9247 -0.1640 0.061 Uiso 1 1 calc R . .
C46 C 0.5191(3) 0.8959(5) -0.0936(2) 0.0394(14) Uani 1 1 d . . .
H46 H 0.4868 0.9174 -0.0685 0.047 Uiso 1 1 calc R . .
C51 C 0.6875(3) 0.7536(4) 0.0365(2) 0.0312(12) Uani 1 1 d . . .
C52 C 0.7555(3) 0.7869(5) 0.0459(2) 0.0377(13) Uani 1 1 d . . .
H52 H 0.7670 0.8552 0.0377 0.045 Uiso 1 1 calc R . .
C53 C 0.7892(3) 0.6224(5) 0.0797(2) 0.0461(16) Uani 1 1 d . . .
H53 H 0.8237 0.5779 0.0949 0.055 Uiso 1 1 calc R . .
C54 C 0.8054(3) 0.7214(5) 0.0670(2) 0.0430(15) Uani 1 1 d . . .
H54 H 0.8513 0.7445 0.0728 0.052 Uiso 1 1 calc R . .
C55 C 0.7229(3) 0.5881(5) 0.0702(2) 0.0456(15) Uani 1 1 d . . .
H55 H 0.7118 0.5198 0.0788 0.055 Uiso 1 1 calc R . .
C56 C 0.6726(3) 0.6534(5) 0.0482(2) 0.0399(14) Uani 1 1 d . . .
H56 H 0.6273 0.6288 0.0410 0.048 Uiso 1 1 calc R . .
C61 C 0.6443(3) 1.0099(5) 0.0358(2) 0.0354(13) Uani 1 1 d . . .
C62 C 0.6478(3) 1.0828(5) -0.0051(3) 0.0427(15) Uani 1 1 d . . .
H62 H 0.6365 1.0650 -0.0426 0.051 Uiso 1 1 calc R . .
C63 C 0.6680(3) 1.1826(5) 0.0082(3) 0.0569(19) Uani 1 1 d . . .
H63 H 0.6715 1.2313 -0.0205 0.068 Uiso 1 1 calc R . .
C64 C 0.6825(4) 1.2104(6) 0.0623(4) 0.063(2) Uani 1 1 d . . .
H64 H 0.6948 1.2785 0.0714 0.076 Uiso 1 1 calc R . .
C65 C 0.6790(4) 1.1380(6) 0.1034(3) 0.064(2) Uani 1 1 d . . .
H65 H 0.6895 1.1565 0.1409 0.077 Uiso 1 1 calc R . .
C66 C 0.6608(3) 1.0399(5) 0.0908(3) 0.0508(16) Uani 1 1 d . . .
H66 H 0.6592 0.9912 0.1197 0.061 Uiso 1 1 calc R . .
C71 C -0.0169(3) 0.3279(5) 0.0824(2) 0.0349(13) Uani 1 1 d . . .
C72 C -0.0314(3) 0.4217(5) 0.0571(2) 0.0424(15) Uani 1 1 d . . .
H72 H 0.0030 0.4726 0.0578 0.051 Uiso 1 1 calc R . .
C73 C -0.0943(4) 0.4416(6) 0.0314(2) 0.0514(18) Uani 1 1 d . . .
H73 H -0.1034 0.5062 0.0150 0.062 Uiso 1 1 calc R . .
C74 C -0.1444(3) 0.3681(6) 0.0294(2) 0.055(2) Uani 1 1 d . . .
H74 H -0.1877 0.3821 0.0110 0.066 Uiso 1 1 calc R . .
C75 C -0.1323(3) 0.2739(6) 0.0538(3) 0.0521(18) Uani 1 1 d . . .
H75 H -0.1671 0.2234 0.0528 0.063 Uiso 1 1 calc R . .
C76 C -0.0677(3) 0.2548(5) 0.0799(2) 0.0403(14) Uani 1 1 d . . .
H76 H -0.0586 0.1901 0.0963 0.048 Uiso 1 1 calc R . .
C81 C 0.1197(3) 0.1608(4) 0.0872(2) 0.0317(12) Uani 1 1 d . . .
C82 C 0.0843(3) 0.1134(5) 0.0422(2) 0.0398(14) Uani 1 1 d . . .
H82 H 0.0408 0.1388 0.0291 0.048 Uiso 1 1 calc R . .
C83 C 0.1112(3) 0.0307(5) 0.0165(3) 0.0449(15) Uani 1 1 d . . .
H83 H 0.0860 -0.0004 -0.0138 0.054 Uiso 1 1 calc R . .
C84 C 0.1751(3) -0.0079(5) 0.0345(3) 0.0478(16) Uani 1 1 d . . .
H84 H 0.1939 -0.0646 0.0165 0.057 Uiso 1 1 calc R . .
C85 C 0.2104(3) 0.0373(5) 0.0785(3) 0.0470(16) Uani 1 1 d . . .
H85 H 0.2542 0.0120 0.0911 0.056 Uiso 1 1 calc R . .
C86 C 0.1828(3) 0.1200(5) 0.1050(2) 0.0396(14) Uani 1 1 d . . .
H86 H 0.2076 0.1493 0.1361 0.047 Uiso 1 1 calc R . .
C91 C 0.1545(3) 0.4158(4) 0.1085(2) 0.0334(12) Uani 1 1 d . . .
C92 C 0.2134(3) 0.3981(5) 0.0805(2) 0.0412(14) Uani 1 1 d . . .
H92 H 0.2191 0.3344 0.0629 0.049 Uiso 1 1 calc R . .
C93 C 0.2638(3) 0.4723(6) 0.0779(3) 0.0520(17) Uani 1 1 d . . .
H93 H 0.3039 0.4584 0.0591 0.062 Uiso 1 1 calc R . .
C94 C 0.2559(3) 0.5645(5) 0.1022(3) 0.0515(17) Uani 1 1 d . . .
H94 H 0.2909 0.6145 0.1012 0.062 Uiso 1 1 calc R . .
C95 C 0.1970(4) 0.5850(5) 0.1283(3) 0.0530(17) Uani 1 1 d . . .
H95 H 0.1906 0.6504 0.1439 0.064 Uiso 1 1 calc R . .
C96 C 0.1472(3) 0.5116(5) 0.1321(2) 0.0423(14) Uani 1 1 d . . .
H96 H 0.1074 0.5265 0.1510 0.051 Uiso 1 1 calc R . .
C101 C -0.0443(3) 0.0881(4) 0.2055(2) 0.0343(12) Uani 1 1 d . . .
C102 C -0.0284(3) 0.0181(4) 0.1655(2) 0.0416(14) Uani 1 1 d . . .
H102 H 0.0180 0.0086 0.1574 0.050 Uiso 1 1 calc R . .
C103 C -0.0792(4) -0.0381(5) 0.1370(3) 0.0523(17) Uani 1 1 d . . .
H103 H -0.0673 -0.0867 0.1102 0.063 Uiso 1 1 calc R . .
C104 C -0.1462(4) -0.0241(6) 0.1473(3) 0.064(2) Uani 1 1 d . . .
H104 H -0.1810 -0.0619 0.1272 0.077 Uiso 1 1 calc R . .
C105 C -0.1632(3) 0.0444(6) 0.1865(3) 0.065(2) Uani 1 1 d . . .
H105 H -0.2100 0.0539 0.1935 0.077 Uiso 1 1 calc R . .
C106 C -0.1129(3) 0.1009(5) 0.2164(2) 0.0447(15) Uani 1 1 d . . .
H106 H -0.1252 0.1477 0.2439 0.054 Uiso 1 1 calc R . .
C111 C 0.1155(3) 0.0668(4) 0.2748(2) 0.0333(12) Uani 1 1 d . . .
C112 C 0.1835(3) 0.0890(5) 0.2659(2) 0.0417(14) Uani 1 1 d . . .
H112 H 0.1943 0.1502 0.2475 0.050 Uiso 1 1 calc R . .
C113 C 0.2350(3) 0.0230(6) 0.2834(3) 0.0591(19) Uani 1 1 d . . .
H113 H 0.2810 0.0398 0.2772 0.071 Uiso 1 1 calc R . .
C114 C 0.2214(4) -0.0657(6) 0.3095(3) 0.061(2) Uani 1 1 d . . .
H114 H 0.2575 -0.1104 0.3216 0.073 Uiso 1 1 calc R . .
C115 C 0.1539(4) -0.0894(5) 0.3182(3) 0.0541(18) Uani 1 1 d . . .
H115 H 0.1433 -0.1512 0.3360 0.065 Uiso 1 1 calc R . .
C116 C 0.1026(3) -0.0239(5) 0.3012(2) 0.0420(14) Uani 1 1 d . . .
H116 H 0.0567 -0.0412 0.3076 0.050 Uiso 1 1 calc R . .
C121 C -0.0102(3) 0.2211(4) 0.3252(2) 0.0342(13) Uani 1 1 d . . .
C122 C 0.0128(3) 0.1833(5) 0.3771(2) 0.0385(13) Uani 1 1 d . . .
H122 H 0.0487 0.1345 0.3802 0.046 Uiso 1 1 calc R . .
C123 C -0.0175(4) 0.2179(5) 0.4244(3) 0.0509(17) Uani 1 1 d . . .
H123 H -0.0026 0.1911 0.4596 0.061 Uiso 1 1 calc R . .
C124 C -0.0677(4) 0.2889(5) 0.4210(3) 0.057(2) Uani 1 1 d . . .
H124 H -0.0866 0.3126 0.4538 0.069 Uiso 1 1 calc R . .
C125 C -0.0916(3) 0.3269(5) 0.3703(3) 0.0520(17) Uani 1 1 d . . .
H125 H -0.1272 0.3762 0.3680 0.062 Uiso 1 1 calc R . .
C126 C -0.0631(3) 0.2922(5) 0.3226(2) 0.0412(14) Uani 1 1 d . . .
H126 H -0.0801 0.3174 0.2875 0.049 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C21 2.133(6) . ?
Sn1 C31 2.142(5) . ?
Sn1 C11 2.154(6) . ?
Sn1 C1 2.152(5) . ?
Sn2 C61 2.144(6) . ?
Sn2 C1 2.140(5) . ?
Sn2 C51 2.131(5) . ?
Sn2 C41 2.144(5) . ?
Sn3 C91 2.140(6) . ?
Sn3 C81 2.139(5) . ?
Sn3 C71 2.144(5) . ?
Sn3 C2 2.153(6) . ?
Sn4 C2 2.121(6) . ?
Sn4 C111 2.135(6) . ?
Sn4 C121 2.136(5) . ?
Sn4 C101 2.142(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.385(8) . ?
C11 C12 1.382(8) . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.393(9) . ?
C21 C22 1.404(9) . ?
C22 C23 1.355(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.404(8) . ?
C31 C32 1.385(8) . ?
C32 C33 1.390(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.364(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.385(8) . ?
C41 C42 1.399(8) . ?
C42 C43 1.381(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.367(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.364(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.383(8) . ?
C51 C52 1.407(7) . ?
C52 C54 1.375(8) . ?
C52 H52 0.9500 . ?
C53 C55 1.379(9) . ?
C53 C54 1.379(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.387(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.381(8) . ?
C61 C66 1.405(8) . ?
C62 C63 1.402(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.367(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.382(8) . ?
C71 C72 1.398(8) . ?
C72 C73 1.368(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.390(8) . ?
C81 C82 1.399(8) . ?
C82 C83 1.373(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.366(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.395(8) . ?
C91 C92 1.394(8) . ?
C92 C93 1.393(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.361(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.377(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.380(9) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.385(8) . ?
C101 C106 1.396(8) . ?
C102 C103 1.387(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.364(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.365(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.398(8) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.384(8) . ?
C111 C112 1.393(8) . ?
C112 C113 1.377(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.360(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.366(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.394(8) . ?
C121 C122 1.399(7) . ?
C122 C123 1.400(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.354(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.377(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.392(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Sn1 C31 111.3(2) . . ?
C21 Sn1 C11 103.8(2) . . ?
C31 Sn1 C11 107.6(2) . . ?
C21 Sn1 C1 110.7(2) . . ?
C31 Sn1 C1 113.7(2) . . ?
C11 Sn1 C1 109.1(2) . . ?
C61 Sn2 C1 111.2(2) . . ?
C61 Sn2 C51 108.7(2) . . ?
C1 Sn2 C51 111.0(2) . . ?
C61 Sn2 C41 106.7(2) . . ?
C1 Sn2 C41 107.4(2) . . ?
C51 Sn2 C41 111.8(2) . . ?
C91 Sn3 C81 107.6(2) . . ?
C91 Sn3 C71 112.7(2) . . ?
C81 Sn3 C71 107.6(2) . . ?
C91 Sn3 C2 104.0(2) . . ?
C81 Sn3 C2 115.6(2) . . ?
C71 Sn3 C2 109.5(2) . . ?
C2 Sn4 C111 109.1(2) . . ?
C2 Sn4 C121 109.5(2) . . ?
C111 Sn4 C121 108.7(2) . . ?
C2 Sn4 C101 115.5(2) . . ?
C111 Sn4 C101 108.1(2) . . ?
C121 Sn4 C101 105.7(2) . . ?
Sn2 C1 Sn1 121.5(2) . . ?
Sn2 C1 H1A 107.0 . . ?
Sn1 C1 H1A 107.0 . . ?
Sn2 C1 H1B 107.0 . . ?
Sn1 C1 H1B 107.0 . . ?
H1A C1 H1B 106.7 . . ?
Sn4 C2 Sn3 121.5(3) . . ?
Sn4 C2 H2A 106.9 . . ?
Sn3 C2 H2A 106.9 . . ?
Sn4 C2 H2B 106.9 . . ?
Sn3 C2 H2B 106.9 . . ?
H2A C2 H2B 106.7 . . ?
C16 C11 C12 117.5(5) . . ?
C16 C11 Sn1 118.7(4) . . ?
C12 C11 Sn1 123.7(4) . . ?
C11 C12 C13 121.5(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.9(6) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C26 C21 C22 116.4(6) . . ?
C26 C21 Sn1 122.8(5) . . ?
C22 C21 Sn1 120.4(5) . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 121.7(8) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 118.3(8) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 121.0(8) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 121.4(7) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C36 C31 C32 118.2(5) . . ?
C36 C31 Sn1 122.2(4) . . ?
C32 C31 Sn1 119.6(4) . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.4(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.6(6) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C46 C41 C42 118.2(5) . . ?
C46 C41 Sn2 120.0(4) . . ?
C42 C41 Sn2 121.7(4) . . ?
C43 C42 C41 119.9(6) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.8(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 119.1(6) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 121.2(6) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C56 C51 C52 118.2(5) . . ?
C56 C51 Sn2 121.2(4) . . ?
C52 C51 Sn2 120.1(4) . . ?
C54 C52 C51 120.5(6) . . ?
C54 C52 H52 119.7 . . ?
C51 C52 H52 119.8 . . ?
C55 C53 C54 120.0(6) . . ?
C55 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C52 120.4(6) . . ?
C53 C54 H54 119.8 . . ?
C52 C54 H54 119.8 . . ?
C53 C55 C56 119.9(6) . . ?
C53 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 121.0(6) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C62 C61 C66 117.6(6) . . ?
C62 C61 Sn2 119.7(4) . . ?
C66 C61 Sn2 122.6(5) . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.4(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.1(7) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 120.9(7) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 121.2(7) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C76 C71 C72 118.0(5) . . ?
C76 C71 Sn3 121.3(4) . . ?
C72 C71 Sn3 120.8(5) . . ?
C73 C72 C71 121.3(6) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C74 C73 C72 120.0(6) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.8(6) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C76 118.5(7) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
C71 C76 C75 121.5(6) . . ?
C71 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C86 C81 C82 117.0(5) . . ?
C86 C81 Sn3 121.6(4) . . ?
C82 C81 Sn3 121.2(4) . . ?
C83 C82 C81 121.3(6) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 120.7(6) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C85 C84 C83 118.9(6) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C84 C85 C86 120.4(6) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C81 C86 C85 121.6(6) . . ?
C81 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
C96 C91 C92 117.4(6) . . ?
C96 C91 Sn3 120.3(4) . . ?
C92 C91 Sn3 122.0(4) . . ?
C93 C92 C91 121.1(6) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C94 C93 C92 120.3(6) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 119.7(6) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
C94 C95 C96 120.7(6) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C95 C96 C91 120.9(6) . . ?
C95 C96 H96 119.6 . . ?
C91 C96 H96 119.6 . . ?
C102 C101 C106 118.3(5) . . ?
C102 C101 Sn4 120.9(4) . . ?
C106 C101 Sn4 120.7(4) . . ?
C101 C102 C103 121.0(6) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 120.3(6) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C105 119.8(6) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C104 C105 C106 120.9(7) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C101 C106 C105 119.6(6) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C116 C111 C112 117.2(5) . . ?
C116 C111 Sn4 121.0(4) . . ?
C112 C111 Sn4 121.7(4) . . ?
C113 C112 C111 120.5(6) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 121.5(6) . . ?
C114 C113 H113 119.3 . . ?
C112 C113 H113 119.3 . . ?
C113 C114 C115 118.6(6) . . ?
C113 C114 H114 120.7 . . ?
C115 C114 H114 120.7 . . ?
C114 C115 C116 120.2(7) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 122.0(6) . . ?
C111 C116 H116 119.0 . . ?
C115 C116 H116 119.0 . . ?
C126 C121 C122 118.3(5) . . ?
C126 C121 Sn4 121.1(4) . . ?
C122 C121 Sn4 120.6(4) . . ?
C121 C122 C123 119.3(6) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 H122 120.3 . . ?
C124 C123 C122 121.3(6) . . ?
C124 C123 H123 119.4 . . ?
C122 C123 H123 119.4 . . ?
C123 C124 C125 120.6(6) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 C126 119.2(6) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
C121 C126 C125 121.3(6) . . ?
C121 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C61 Sn2 C1 Sn1 -90.4(3) . . . . ?
C51 Sn2 C1 Sn1 30.7(4) . . . . ?
C41 Sn2 C1 Sn1 153.2(3) . . . . ?
C21 Sn1 C1 Sn2 -83.7(3) . . . . ?
C31 Sn1 C1 Sn2 42.5(4) . . . . ?
C11 Sn1 C1 Sn2 162.6(3) . . . . ?
C111 Sn4 C2 Sn3 89.9(3) . . . . ?
C121 Sn4 C2 Sn3 -151.2(3) . . . . ?
C101 Sn4 C2 Sn3 -32.1(4) . . . . ?
C91 Sn3 C2 Sn4 -162.0(3) . . . . ?
C81 Sn3 C2 Sn4 -44.3(4) . . . . ?
C71 Sn3 C2 Sn4 77.3(4) . . . . ?
C21 Sn1 C11 C16 21.8(5) . . . . ?
C31 Sn1 C11 C16 -96.3(5) . . . . ?
C1 Sn1 C11 C16 139.9(5) . . . . ?
C21 Sn1 C11 C12 -155.3(5) . . . . ?
C31 Sn1 C11 C12 86.6(5) . . . . ?
C1 Sn1 C11 C12 -37.2(6) . . . . ?
C16 C11 C12 C13 -0.6(9) . . . . ?
Sn1 C11 C12 C13 176.6(5) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C13 C14 C15 C16 -0.2(11) . . . . ?
C12 C11 C16 C15 0.6(9) . . . . ?
Sn1 C11 C16 C15 -176.7(5) . . . . ?
C14 C15 C16 C11 -0.2(10) . . . . ?
C31 Sn1 C21 C26 14.9(5) . . . . ?
C11 Sn1 C21 C26 -100.6(5) . . . . ?
C1 Sn1 C21 C26 142.4(5) . . . . ?
C31 Sn1 C21 C22 -172.3(5) . . . . ?
C11 Sn1 C21 C22 72.2(5) . . . . ?
C1 Sn1 C21 C22 -44.8(6) . . . . ?
C26 C21 C22 C23 -2.0(11) . . . . ?
Sn1 C21 C22 C23 -175.2(7) . . . . ?
C21 C22 C23 C24 2.2(14) . . . . ?
C22 C23 C24 C25 -2.1(14) . . . . ?
C23 C24 C25 C26 2.0(13) . . . . ?
C24 C25 C26 C21 -1.9(11) . . . . ?
C22 C21 C26 C25 1.8(9) . . . . ?
Sn1 C21 C26 C25 174.9(5) . . . . ?
C21 Sn1 C31 C36 55.5(5) . . . . ?
C11 Sn1 C31 C36 168.6(5) . . . . ?
C1 Sn1 C31 C36 -70.4(5) . . . . ?
C21 Sn1 C31 C32 -125.7(4) . . . . ?
C11 Sn1 C31 C32 -12.5(5) . . . . ?
C1 Sn1 C31 C32 108.5(5) . . . . ?
C36 C31 C32 C33 -0.2(9) . . . . ?
Sn1 C31 C32 C33 -179.1(5) . . . . ?
C31 C32 C33 C34 1.3(10) . . . . ?
C32 C33 C34 C35 -1.8(11) . . . . ?
C33 C34 C35 C36 1.4(10) . . . . ?
C32 C31 C36 C35 -0.2(9) . . . . ?
Sn1 C31 C36 C35 178.6(5) . . . . ?
C34 C35 C36 C31 -0.3(10) . . . . ?
C61 Sn2 C41 C46 -83.8(5) . . . . ?
C1 Sn2 C41 C46 35.6(5) . . . . ?
C51 Sn2 C41 C46 157.5(5) . . . . ?
C61 Sn2 C41 C42 96.2(5) . . . . ?
C1 Sn2 C41 C42 -144.5(5) . . . . ?
C51 Sn2 C41 C42 -22.5(5) . . . . ?
C46 C41 C42 C43 2.2(9) . . . . ?
Sn2 C41 C42 C43 -177.7(5) . . . . ?
C41 C42 C43 C44 -1.2(10) . . . . ?
C42 C43 C44 C45 -0.2(12) . . . . ?
C43 C44 C45 C46 0.6(11) . . . . ?
C42 C41 C46 C45 -1.9(9) . . . . ?
Sn2 C41 C46 C45 178.1(5) . . . . ?
C44 C45 C46 C41 0.5(10) . . . . ?
C61 Sn2 C51 C56 154.3(4) . . . . ?
C1 Sn2 C51 C56 31.8(5) . . . . ?
C41 Sn2 C51 C56 -88.2(5) . . . . ?
C61 Sn2 C51 C52 -18.1(5) . . . . ?
C1 Sn2 C51 C52 -140.7(4) . . . . ?
C41 Sn2 C51 C52 99.4(4) . . . . ?
C56 C51 C52 C54 -0.9(8) . . . . ?
Sn2 C51 C52 C54 171.8(4) . . . . ?
C55 C53 C54 C52 1.3(9) . . . . ?
C51 C52 C54 C53 -0.8(9) . . . . ?
C54 C53 C55 C56 -0.3(9) . . . . ?
C52 C51 C56 C55 2.0(8) . . . . ?
Sn2 C51 C56 C55 -170.6(4) . . . . ?
C53 C55 C56 C51 -1.4(9) . . . . ?
C1 Sn2 C61 C62 -117.9(4) . . . . ?
C51 Sn2 C61 C62 119.7(4) . . . . ?
C41 Sn2 C61 C62 -1.1(5) . . . . ?
C1 Sn2 C61 C66 58.0(5) . . . . ?
C51 Sn2 C61 C66 -64.4(5) . . . . ?
C41 Sn2 C61 C66 174.9(5) . . . . ?
C66 C61 C62 C63 0.7(8) . . . . ?
Sn2 C61 C62 C63 176.8(4) . . . . ?
C61 C62 C63 C64 -2.0(10) . . . . ?
C62 C63 C64 C65 1.9(11) . . . . ?
C63 C64 C65 C66 -0.6(11) . . . . ?
C64 C65 C66 C61 -0.7(11) . . . . ?
C62 C61 C66 C65 0.6(9) . . . . ?
Sn2 C61 C66 C65 -175.4(5) . . . . ?
C91 Sn3 C71 C76 171.0(4) . . . . ?
C81 Sn3 C71 C76 52.6(5) . . . . ?
C2 Sn3 C71 C76 -73.7(5) . . . . ?
C91 Sn3 C71 C72 -7.6(5) . . . . ?
C81 Sn3 C71 C72 -126.0(4) . . . . ?
C2 Sn3 C71 C72 107.7(4) . . . . ?
C76 C71 C72 C73 1.0(8) . . . . ?
Sn3 C71 C72 C73 179.7(4) . . . . ?
C71 C72 C73 C74 -0.9(9) . . . . ?
C72 C73 C74 C75 0.9(9) . . . . ?
C73 C74 C75 C76 -0.8(9) . . . . ?
C72 C71 C76 C75 -1.0(8) . . . . ?
Sn3 C71 C76 C75 -179.7(4) . . . . ?
C74 C75 C76 C71 0.9(9) . . . . ?
C91 Sn3 C81 C86 59.3(5) . . . . ?
C71 Sn3 C81 C86 -179.0(4) . . . . ?
C2 Sn3 C81 C86 -56.3(5) . . . . ?
C91 Sn3 C81 C82 -115.1(4) . . . . ?
C71 Sn3 C81 C82 6.5(5) . . . . ?
C2 Sn3 C81 C82 129.2(4) . . . . ?
C86 C81 C82 C83 -0.6(8) . . . . ?
Sn3 C81 C82 C83 174.1(4) . . . . ?
C81 C82 C83 C84 -0.5(9) . . . . ?
C82 C83 C84 C85 0.6(9) . . . . ?
C83 C84 C85 C86 0.4(9) . . . . ?
C82 C81 C86 C85 1.6(8) . . . . ?
Sn3 C81 C86 C85 -173.0(4) . . . . ?
C84 C85 C86 C81 -1.5(9) . . . . ?
C81 Sn3 C91 C96 -173.1(4) . . . . ?
C71 Sn3 C91 C96 68.5(5) . . . . ?
C2 Sn3 C91 C96 -50.0(5) . . . . ?
C81 Sn3 C91 C92 1.0(5) . . . . ?
C71 Sn3 C91 C92 -117.4(4) . . . . ?
C2 Sn3 C91 C92 124.1(5) . . . . ?
C96 C91 C92 C93 2.2(8) . . . . ?
Sn3 C91 C92 C93 -172.1(5) . . . . ?
C91 C92 C93 C94 -1.0(10) . . . . ?
C92 C93 C94 C95 -1.5(10) . . . . ?
C93 C94 C95 C96 2.8(10) . . . . ?
C94 C95 C96 C91 -1.6(9) . . . . ?
C92 C91 C96 C95 -0.9(8) . . . . ?
Sn3 C91 C96 C95 173.5(5) . . . . ?
C2 Sn4 C101 C102 79.7(5) . . . . ?
C111 Sn4 C101 C102 -42.8(5) . . . . ?
C121 Sn4 C101 C102 -159.1(4) . . . . ?
C2 Sn4 C101 C106 -102.7(5) . . . . ?
C111 Sn4 C101 C106 134.8(5) . . . . ?
C121 Sn4 C101 C106 18.5(5) . . . . ?
C106 C101 C102 C103 -0.2(9) . . . . ?
Sn4 C101 C102 C103 177.4(5) . . . . ?
C101 C102 C103 C104 1.2(10) . . . . ?
C102 C103 C104 C105 -1.1(11) . . . . ?
C103 C104 C105 C106 0.1(12) . . . . ?
C102 C101 C106 C105 -0.8(9) . . . . ?
Sn4 C101 C106 C105 -178.4(5) . . . . ?
C104 C105 C106 C101 0.9(11) . . . . ?
C2 Sn4 C111 C116 -178.2(4) . . . . ?
C121 Sn4 C111 C116 62.4(5) . . . . ?
C101 Sn4 C111 C116 -51.9(5) . . . . ?
C2 Sn4 C111 C112 4.1(5) . . . . ?
C121 Sn4 C111 C112 -115.2(5) . . . . ?
C101 Sn4 C111 C112 130.4(5) . . . . ?
C116 C111 C112 C113 -0.8(9) . . . . ?
Sn4 C111 C112 C113 176.9(5) . . . . ?
C111 C112 C113 C114 0.5(10) . . . . ?
C112 C113 C114 C115 0.2(11) . . . . ?
C113 C114 C115 C116 -0.6(10) . . . . ?
C112 C111 C116 C115 0.4(8) . . . . ?
Sn4 C111 C116 C115 -177.4(4) . . . . ?
C114 C115 C116 C111 0.3(9) . . . . ?
C2 Sn4 C121 C126 58.9(5) . . . . ?
C111 Sn4 C121 C126 178.0(4) . . . . ?
C101 Sn4 C121 C126 -66.1(5) . . . . ?
C2 Sn4 C121 C122 -121.5(5) . . . . ?
C111 Sn4 C121 C122 -2.3(5) . . . . ?
C101 Sn4 C121 C122 113.6(5) . . . . ?
C126 C121 C122 C123 -0.3(8) . . . . ?
Sn4 C121 C122 C123 180.0(4) . . . . ?
C121 C122 C123 C124 -1.3(9) . . . . ?
C122 C123 C124 C125 1.8(10) . . . . ?
C123 C124 C125 C126 -0.6(10) . . . . ?
C122 C121 C126 C125 1.5(9) . . . . ?
Sn4 C121 C126 C125 -178.8(5) . . . . ?
C124 C125 C126 C121 -1.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.44
# 0.85 A from Sn3
_refine_diff_density_min         -1.17
# 0.95 A from Sn3
_refine_diff_density_rms         0.131

# Attachment '2.CIF'

data_2(reduced)
_database_code_depnum_ccdc_archive 'CCDC 713896'

# This is the same structure as previously reported but the cell has
# been reduced in the present refinement.

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H34 Sn2'
_chemical_formula_sum            'C38 H34 Sn2'
_chemical_formula_weight         728.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.898(4)
_cell_length_b                   17.096(7)
_cell_length_c                   18.254(9)
_cell_angle_alpha                78.80(4)
_cell_angle_beta                 80.02(4)
_cell_angle_gamma                80.76(4)
_cell_volume                     2360.6(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17
_cell_measurement_theta_min      7.3
_cell_measurement_theta_max      9.7

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1086
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_process_details   
;
DIFABS (Walker & Stuart, 1983)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11213
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.0
_diffrn_reflns_theta_max         27.5
_reflns_number_total             10828
_reflns_number_gt                8298
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+1.4093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrd
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10851
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.077
_refine_ls_wR_factor_gt          0.069
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.00878(3) 0.571779(12) 0.263902(12) 0.02600(6) Uani 1 1 d . . .
Sn2 Sn 0.39104(3) 0.763440(12) 0.087012(12) 0.02562(6) Uani 1 1 d . . .
Sn3 Sn 0.69048(3) 0.089862(12) 0.401165(11) 0.02639(6) Uani 1 1 d . . .
C1 C 0.1526(5) 0.6364(2) 0.16631(18) 0.0352(7) Uani 1 1 d . . .
H1A H 0.2354 0.5973 0.1400 0.042 Uiso 1 1 calc R . .
H1B H 0.0712 0.6647 0.1313 0.042 Uiso 1 1 calc R . .
C2 C 0.2520(5) 0.6969(2) 0.18467(18) 0.0360(7) Uani 1 1 d . . .
H2A H 0.3353 0.6684 0.2188 0.043 Uiso 1 1 calc R . .
H2B H 0.1696 0.7352 0.2121 0.043 Uiso 1 1 calc R . .
C3 C 0.5447(5) 0.0347(2) 0.50496(19) 0.0362(8) Uani 1 1 d . . .
H3A H 0.6243 0.0144 0.5428 0.043 Uiso 1 1 calc R . .
H3B H 0.4559 0.0762 0.5249 0.043 Uiso 1 1 calc R . .
C11 C -0.1061(4) 0.48342(18) 0.22929(17) 0.0271(6) Uani 1 1 d . . .
C12 C -0.0587(4) 0.40162(19) 0.25328(18) 0.0326(7) Uani 1 1 d . . .
H12 H 0.0205 0.3847 0.2887 0.039 Uiso 1 1 calc R . .
C13 C -0.1258(5) 0.3447(2) 0.2261(2) 0.0402(8) Uani 1 1 d . . .
H13 H -0.0915 0.2891 0.2426 0.048 Uiso 1 1 calc R . .
C14 C -0.2419(5) 0.3683(2) 0.1754(2) 0.0448(9) Uani 1 1 d . . .
H14 H -0.2877 0.3291 0.1569 0.054 Uiso 1 1 calc R . .
C15 C -0.2916(5) 0.4489(2) 0.1514(2) 0.0402(8) Uani 1 1 d . . .
H15 H -0.3723 0.4653 0.1166 0.048 Uiso 1 1 calc R . .
C16 C -0.2244(4) 0.5059(2) 0.17790(19) 0.0339(7) Uani 1 1 d . . .
H16 H -0.2591 0.5614 0.1609 0.041 Uiso 1 1 calc R . .
C21 C 0.1866(4) 0.51601(18) 0.33982(17) 0.0278(6) Uani 1 1 d . . .
C22 C 0.3381(4) 0.4688(2) 0.3155(2) 0.0375(8) Uani 1 1 d . . .
H22 H 0.3641 0.4624 0.2640 0.045 Uiso 1 1 calc R . .
C23 C 0.4520(5) 0.4308(2) 0.3650(2) 0.0456(9) Uani 1 1 d . . .
H23 H 0.5558 0.3993 0.3472 0.055 Uiso 1 1 calc R . .
C24 C 0.4162(5) 0.4384(2) 0.4391(2) 0.0442(9) Uani 1 1 d . . .
H24 H 0.4939 0.4109 0.4728 0.053 Uiso 1 1 calc R . .
C25 C 0.2685(5) 0.4854(2) 0.4658(2) 0.0397(8) Uani 1 1 d . . .
H25 H 0.2449 0.4913 0.5174 0.048 Uiso 1 1 calc R . .
C26 C 0.1547(4) 0.5242(2) 0.41585(18) 0.0323(7) Uani 1 1 d . . .
H26 H 0.0530 0.5571 0.4338 0.039 Uiso 1 1 calc R . .
C31 C -0.1865(4) 0.65120(19) 0.31888(17) 0.0308(7) Uani 1 1 d . . .
C32 C -0.3617(4) 0.6409(2) 0.3291(2) 0.0390(8) Uani 1 1 d . . .
H32 H -0.3944 0.5962 0.3137 0.047 Uiso 1 1 calc R . .
C33 C -0.4880(5) 0.6951(3) 0.3616(2) 0.0509(10) Uani 1 1 d . . .
H33 H -0.6066 0.6876 0.3680 0.061 Uiso 1 1 calc R . .
C34 C -0.4419(5) 0.7601(3) 0.3846(2) 0.0530(11) Uani 1 1 d . . .
H34 H -0.5288 0.7979 0.4059 0.064 Uiso 1 1 calc R . .
C35 C -0.2712(5) 0.7700(2) 0.3765(2) 0.0492(10) Uani 1 1 d . . .
H35 H -0.2394 0.8139 0.3935 0.059 Uiso 1 1 calc R . .
C36 C -0.1437(5) 0.7162(2) 0.3437(2) 0.0387(8) Uani 1 1 d . . .
H36 H -0.0254 0.7240 0.3381 0.046 Uiso 1 1 calc R . .
C41 C 0.5874(4) 0.68739(18) 0.02905(18) 0.0285(6) Uani 1 1 d . . .
C42 C 0.5466(4) 0.6270(2) -0.0039(2) 0.0356(7) Uani 1 1 d . . .
H42 H 0.4287 0.6193 0.0001 0.043 Uiso 1 1 calc R . .
C43 C 0.6736(5) 0.5783(2) -0.0421(2) 0.0399(8) Uani 1 1 d . . .
H43 H 0.6424 0.5380 -0.0645 0.048 Uiso 1 1 calc R . .
C44 C 0.8466(5) 0.5879(2) -0.0480(2) 0.0417(8) Uani 1 1 d . . .
H44 H 0.9345 0.5538 -0.0736 0.050 Uiso 1 1 calc R . .
C45 C 0.8897(5) 0.6479(2) -0.0163(2) 0.0418(8) Uani 1 1 d . . .
H45 H 1.0078 0.6555 -0.0207 0.050 Uiso 1 1 calc R . .
C46 C 0.7623(4) 0.6966(2) 0.02180(19) 0.0358(7) Uani 1 1 d . . .
H46 H 0.7942 0.7373 0.0435 0.043 Uiso 1 1 calc R . .
C51 C 0.2094(4) 0.81771(18) 0.01223(17) 0.0274(6) Uani 1 1 d . . .
C52 C 0.2355(5) 0.80703(19) -0.06294(19) 0.0353(7) Uani 1 1 d . . .
H52 H 0.3395 0.7768 -0.0825 0.042 Uiso 1 1 calc R . .
C53 C 0.1117(6) 0.8399(2) -0.1094(2) 0.0444(9) Uani 1 1 d . . .
H53 H 0.1298 0.8313 -0.1602 0.053 Uiso 1 1 calc R . .
C54 C -0.0376(5) 0.8851(2) -0.0818(2) 0.0454(9) Uani 1 1 d . . .
H54 H -0.1224 0.9078 -0.1138 0.055 Uiso 1 1 calc R . .
C55 C -0.0645(5) 0.8976(2) -0.0088(2) 0.0426(8) Uani 1 1 d . . .
H55 H -0.1671 0.9294 0.0098 0.051 Uiso 1 1 calc R . .
C56 C 0.0575(4) 0.8638(2) 0.0382(2) 0.0375(8) Uani 1 1 d . . .
H56 H 0.0371 0.8723 0.0891 0.045 Uiso 1 1 calc R . .
C61 C 0.5003(4) 0.85549(19) 0.11910(17) 0.0274(6) Uani 1 1 d . . .
C62 C 0.6179(4) 0.8380(2) 0.17042(18) 0.0345(7) Uani 1 1 d . . .
H62 H 0.6501 0.7837 0.1923 0.041 Uiso 1 1 calc R . .
C63 C 0.6886(5) 0.8985(2) 0.1901(2) 0.0452(9) Uani 1 1 d . . .
H63 H 0.7698 0.8857 0.2248 0.054 Uiso 1 1 calc R . .
C64 C 0.6404(5) 0.9782(2) 0.1588(2) 0.0468(9) Uani 1 1 d . . .
H64 H 0.6892 1.0200 0.1719 0.056 Uiso 1 1 calc R . .
C65 C 0.5222(5) 0.9965(2) 0.1090(2) 0.0408(8) Uani 1 1 d . . .
H65 H 0.4883 1.0510 0.0882 0.049 Uiso 1 1 calc R . .
C66 C 0.4525(4) 0.93603(19) 0.08914(19) 0.0327(7) Uani 1 1 d . . .
H66 H 0.3709 0.9493 0.0546 0.039 Uiso 1 1 calc R . .
C71 C 0.8277(4) 0.18199(18) 0.41782(16) 0.0270(6) Uani 1 1 d . . .
C72 C 1.0074(4) 0.1721(2) 0.40483(18) 0.0327(7) Uani 1 1 d . . .
H72 H 1.0678 0.1258 0.3858 0.039 Uiso 1 1 calc R . .
C73 C 1.1005(4) 0.2277(2) 0.4189(2) 0.0393(8) Uani 1 1 d . . .
H73 H 1.2236 0.2193 0.4094 0.047 Uiso 1 1 calc R . .
C74 C 1.0170(5) 0.2951(2) 0.4463(2) 0.0416(8) Uani 1 1 d . . .
H74 H 1.0816 0.3332 0.4563 0.050 Uiso 1 1 calc R . .
C75 C 0.8381(5) 0.3070(2) 0.4592(2) 0.0407(8) Uani 1 1 d . . .
H75 H 0.7791 0.3536 0.4781 0.049 Uiso 1 1 calc R . .
C76 C 0.7439(4) 0.2512(2) 0.44476(18) 0.0330(7) Uani 1 1 d . . .
H76 H 0.6207 0.2603 0.4533 0.040 Uiso 1 1 calc R . .
C81 C 0.5259(4) 0.13974(19) 0.31755(17) 0.0282(6) Uani 1 1 d . . .
C82 C 0.5114(4) 0.2214(2) 0.28725(19) 0.0350(7) Uani 1 1 d . . .
H82 H 0.5764 0.2552 0.3037 0.042 Uiso 1 1 calc R . .
C83 C 0.4037(5) 0.2542(2) 0.2334(2) 0.0425(8) Uani 1 1 d . . .
H83 H 0.3957 0.3101 0.2134 0.051 Uiso 1 1 calc R . .
C84 C 0.3091(5) 0.2067(3) 0.2091(2) 0.0452(9) Uani 1 1 d . . .
H84 H 0.2360 0.2291 0.1720 0.054 Uiso 1 1 calc R . .
C85 C 0.3206(5) 0.1259(2) 0.2389(2) 0.0447(9) Uani 1 1 d . . .
H85 H 0.2544 0.0927 0.2224 0.054 Uiso 1 1 calc R . .
C86 C 0.4274(4) 0.0925(2) 0.29262(19) 0.0365(7) Uani 1 1 d . . .
H86 H 0.4335 0.0367 0.3127 0.044 Uiso 1 1 calc R . .
C91 C 0.8855(4) 0.00032(18) 0.36046(17) 0.0276(6) Uani 1 1 d . . .
C92 C 0.9430(4) 0.0019(2) 0.28401(18) 0.0340(7) Uani 1 1 d . . .
H92 H 0.8887 0.0421 0.2486 0.041 Uiso 1 1 calc R . .
C93 C 1.0768(5) -0.0530(2) 0.2579(2) 0.0392(8) Uani 1 1 d . . .
H93 H 1.1130 -0.0508 0.2052 0.047 Uiso 1 1 calc R . .
C94 C 1.1578(5) -0.1112(2) 0.3091(2) 0.0420(8) Uani 1 1 d . . .
H94 H 1.2508 -0.1491 0.2919 0.050 Uiso 1 1 calc R . .
C95 C 1.1026(5) -0.1138(3) 0.3848(2) 0.0540(11) Uani 1 1 d . . .
H95 H 1.1573 -0.1540 0.4201 0.065 Uiso 1 1 calc R . .
C96 C 0.9685(5) -0.0588(2) 0.4107(2) 0.0475(10) Uani 1 1 d . . .
H96 H 0.9327 -0.0614 0.4634 0.057 Uiso 1 1 calc R . .


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C11 2.125(3) . ?
Sn1 C21 2.129(3) . ?
Sn1 C31 2.133(3) . ?
Sn1 C1 2.149(3) . ?
Sn2 C41 2.129(3) . ?
Sn2 C61 2.129(3) . ?
Sn2 C51 2.131(3) . ?
Sn2 C2 2.147(3) . ?
Sn3 C91 2.135(3) . ?
Sn3 C81 2.138(3) . ?
Sn3 C71 2.144(3) . ?
Sn3 C3 2.169(3) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.527(6) 2_656 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C12 1.392(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.388(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.359(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.387(5) . ?
C31 C32 1.399(5) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.396(4) . ?
C42 C43 1.379(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.389(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.366(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.390(4) . ?
C61 C66 1.396(4) . ?
C62 C63 1.383(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.386(4) . ?
C71 C76 1.393(4) . ?
C72 C73 1.377(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.371(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.380(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.390(5) . ?
C81 C82 1.392(5) . ?
C82 C83 1.388(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.367(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.378(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.387(4) . ?
C91 C96 1.388(5) . ?
C92 C93 1.380(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.384(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.370(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.381(5) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Sn1 C21 110.34(12) . . ?
C11 Sn1 C31 110.12(13) . . ?
C21 Sn1 C31 108.94(12) . . ?
C11 Sn1 C1 108.73(12) . . ?
C21 Sn1 C1 107.62(13) . . ?
C31 Sn1 C1 111.06(14) . . ?
C41 Sn2 C61 110.51(12) . . ?
C41 Sn2 C51 108.05(13) . . ?
C61 Sn2 C51 108.94(12) . . ?
C41 Sn2 C2 111.85(14) . . ?
C61 Sn2 C2 109.90(12) . . ?
C51 Sn2 C2 107.48(13) . . ?
C91 Sn3 C81 109.89(12) . . ?
C91 Sn3 C71 105.46(12) . . ?
C81 Sn3 C71 108.86(12) . . ?
C91 Sn3 C3 108.39(13) . . ?
C81 Sn3 C3 111.37(13) . . ?
C71 Sn3 C3 112.70(12) . . ?
C2 C1 Sn1 113.6(2) . . ?
C2 C1 H1A 108.8 . . ?
Sn1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
Sn1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 Sn2 113.7(2) . . ?
C1 C2 H2A 108.8 . . ?
Sn2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
Sn2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C3 Sn3 113.4(3) 2_656 . ?
C3 C3 H3A 108.9 2_656 . ?
Sn3 C3 H3A 108.9 . . ?
C3 C3 H3B 108.9 2_656 . ?
Sn3 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C12 C11 C16 117.9(3) . . ?
C12 C11 Sn1 121.4(2) . . ?
C16 C11 Sn1 120.6(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C21 C26 117.4(3) . . ?
C22 C21 Sn1 120.8(2) . . ?
C26 C21 Sn1 121.7(2) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C36 C31 C32 117.9(3) . . ?
C36 C31 Sn1 120.8(2) . . ?
C32 C31 Sn1 121.3(3) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 C46 117.3(3) . . ?
C42 C41 Sn2 121.5(2) . . ?
C46 C41 Sn2 121.2(2) . . ?
C43 C42 C41 121.5(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C56 C51 C52 117.9(3) . . ?
C56 C51 Sn2 120.1(2) . . ?
C52 C51 Sn2 122.0(2) . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.1(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 121.1(3) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C62 C61 C66 118.2(3) . . ?
C62 C61 Sn2 121.8(2) . . ?
C66 C61 Sn2 120.0(2) . . ?
C63 C62 C61 121.0(3) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 119.7(3) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.9(3) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C72 C71 C76 117.5(3) . . ?
C72 C71 Sn3 119.8(2) . . ?
C76 C71 Sn3 122.6(2) . . ?
C73 C72 C71 121.6(3) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C74 C73 C72 120.6(3) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.2(3) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C74 C75 C76 120.4(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.8(3) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C86 C81 C82 117.7(3) . . ?
C86 C81 Sn3 121.5(2) . . ?
C82 C81 Sn3 120.8(2) . . ?
C83 C82 C81 121.1(3) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C84 C83 C82 120.3(4) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 119.3(3) . . ?
C83 C84 H84 120.3 . . ?
C85 C84 H84 120.3 . . ?
C84 C85 C86 120.8(3) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C81 120.7(3) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C92 C91 C96 117.5(3) . . ?
C92 C91 Sn3 122.0(2) . . ?
C96 C91 Sn3 120.4(2) . . ?
C93 C92 C91 122.0(3) . . ?
C93 C92 H92 119.0 . . ?
C91 C92 H92 119.0 . . ?
C92 C93 C94 119.5(3) . . ?
C92 C93 H93 120.3 . . ?
C94 C93 H93 120.3 . . ?
C95 C94 C93 119.3(3) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C96 121.0(3) . . ?
C94 C95 H95 119.5 . . ?
C96 C95 H95 119.5 . . ?
C95 C96 C91 120.8(3) . . ?
C95 C96 H96 119.6 . . ?
C91 C96 H96 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Sn1 C1 C2 -175.6(3) . . . . ?
C21 Sn1 C1 C2 -56.1(3) . . . . ?
C31 Sn1 C1 C2 63.1(3) . . . . ?
Sn1 C1 C2 Sn2 -178.67(15) . . . . ?
C41 Sn2 C2 C1 -63.5(3) . . . . ?
C61 Sn2 C2 C1 173.4(2) . . . . ?
C51 Sn2 C2 C1 55.0(3) . . . . ?
C91 Sn3 C3 C3 -60.1(4) . . . 2_656 ?
C81 Sn3 C3 C3 60.9(4) . . . 2_656 ?
C71 Sn3 C3 C3 -176.4(3) . . . 2_656 ?
C21 Sn1 C11 C12 -2.4(3) . . . . ?
C31 Sn1 C11 C12 -122.7(3) . . . . ?
C1 Sn1 C11 C12 115.4(3) . . . . ?
C21 Sn1 C11 C16 -178.5(2) . . . . ?
C31 Sn1 C11 C16 61.2(3) . . . . ?
C1 Sn1 C11 C16 -60.7(3) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
Sn1 C11 C12 C13 -175.5(2) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
Sn1 C11 C16 C15 175.9(3) . . . . ?
C11 Sn1 C21 C22 66.8(3) . . . . ?
C31 Sn1 C21 C22 -172.2(3) . . . . ?
C1 Sn1 C21 C22 -51.7(3) . . . . ?
C11 Sn1 C21 C26 -112.2(3) . . . . ?
C31 Sn1 C21 C26 8.8(3) . . . . ?
C1 Sn1 C21 C26 129.4(3) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
Sn1 C21 C22 C23 -178.4(3) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C22 C21 C26 C25 -1.2(5) . . . . ?
Sn1 C21 C26 C25 177.8(3) . . . . ?
C11 Sn1 C31 C36 -177.2(3) . . . . ?
C21 Sn1 C31 C36 61.7(3) . . . . ?
C1 Sn1 C31 C36 -56.7(3) . . . . ?
C11 Sn1 C31 C32 1.0(3) . . . . ?
C21 Sn1 C31 C32 -120.2(3) . . . . ?
C1 Sn1 C31 C32 121.5(3) . . . . ?
C36 C31 C32 C33 1.4(5) . . . . ?
Sn1 C31 C32 C33 -176.8(3) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C36 1.6(6) . . . . ?
C32 C31 C36 C35 -1.0(5) . . . . ?
Sn1 C31 C36 C35 177.2(3) . . . . ?
C34 C35 C36 C31 -0.5(6) . . . . ?
C61 Sn2 C41 C42 -174.0(3) . . . . ?
C51 Sn2 C41 C42 -54.9(3) . . . . ?
C2 Sn2 C41 C42 63.2(3) . . . . ?
C61 Sn2 C41 C46 5.3(3) . . . . ?
C51 Sn2 C41 C46 124.4(3) . . . . ?
C2 Sn2 C41 C46 -117.5(3) . . . . ?
C46 C41 C42 C43 0.0(5) . . . . ?
Sn2 C41 C42 C43 179.3(3) . . . . ?
C41 C42 C43 C44 0.6(6) . . . . ?
C42 C43 C44 C45 -1.1(6) . . . . ?
C43 C44 C45 C46 1.0(6) . . . . ?
C44 C45 C46 C41 -0.4(6) . . . . ?
C42 C41 C46 C45 -0.1(5) . . . . ?
Sn2 C41 C46 C45 -179.4(3) . . . . ?
C41 Sn2 C51 C56 173.2(3) . . . . ?
C61 Sn2 C51 C56 -66.7(3) . . . . ?
C2 Sn2 C51 C56 52.3(3) . . . . ?
C41 Sn2 C51 C52 -5.3(3) . . . . ?
C61 Sn2 C51 C52 114.8(3) . . . . ?
C2 Sn2 C51 C52 -126.2(3) . . . . ?
C56 C51 C52 C53 -1.5(5) . . . . ?
Sn2 C51 C52 C53 177.0(3) . . . . ?
C51 C52 C53 C54 1.3(5) . . . . ?
C52 C53 C54 C55 -0.2(6) . . . . ?
C53 C54 C55 C56 -0.8(6) . . . . ?
C54 C55 C56 C51 0.6(6) . . . . ?
C52 C51 C56 C55 0.5(5) . . . . ?
Sn2 C51 C56 C55 -178.0(3) . . . . ?
C41 Sn2 C61 C62 -64.3(3) . . . . ?
C51 Sn2 C61 C62 177.1(2) . . . . ?
C2 Sn2 C61 C62 59.6(3) . . . . ?
C41 Sn2 C61 C66 116.5(2) . . . . ?
C51 Sn2 C61 C66 -2.0(3) . . . . ?
C2 Sn2 C61 C66 -119.6(3) . . . . ?
C66 C61 C62 C63 -1.4(5) . . . . ?
Sn2 C61 C62 C63 179.4(3) . . . . ?
C61 C62 C63 C64 0.7(6) . . . . ?
C62 C63 C64 C65 0.4(6) . . . . ?
C63 C64 C65 C66 -0.8(6) . . . . ?
C64 C65 C66 C61 0.1(5) . . . . ?
C62 C61 C66 C65 1.0(5) . . . . ?
Sn2 C61 C66 C65 -179.8(3) . . . . ?
C91 Sn3 C71 C72 -2.6(3) . . . . ?
C81 Sn3 C71 C72 -120.4(2) . . . . ?
C3 Sn3 C71 C72 115.5(3) . . . . ?
C91 Sn3 C71 C76 -179.6(3) . . . . ?
C81 Sn3 C71 C76 62.5(3) . . . . ?
C3 Sn3 C71 C76 -61.6(3) . . . . ?
C76 C71 C72 C73 0.8(5) . . . . ?
Sn3 C71 C72 C73 -176.3(3) . . . . ?
C71 C72 C73 C74 0.0(5) . . . . ?
C72 C73 C74 C75 -0.5(6) . . . . ?
C73 C74 C75 C76 0.2(6) . . . . ?
C74 C75 C76 C71 0.7(5) . . . . ?
C72 C71 C76 C75 -1.2(5) . . . . ?
Sn3 C71 C76 C75 175.9(3) . . . . ?
C91 Sn3 C81 C86 61.8(3) . . . . ?
C71 Sn3 C81 C86 176.8(2) . . . . ?
C3 Sn3 C81 C86 -58.3(3) . . . . ?
C91 Sn3 C81 C82 -119.5(3) . . . . ?
C71 Sn3 C81 C82 -4.4(3) . . . . ?
C3 Sn3 C81 C82 120.4(3) . . . . ?
C86 C81 C82 C83 -0.7(5) . . . . ?
Sn3 C81 C82 C83 -179.4(3) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C82 C83 C84 C85 0.5(6) . . . . ?
C83 C84 C85 C86 -0.5(6) . . . . ?
C84 C85 C86 C81 -0.2(5) . . . . ?
C82 C81 C86 C85 0.7(5) . . . . ?
Sn3 C81 C86 C85 179.5(3) . . . . ?
C81 Sn3 C91 C92 26.9(3) . . . . ?
C71 Sn3 C91 C92 -90.3(3) . . . . ?
C3 Sn3 C91 C92 148.8(3) . . . . ?
C81 Sn3 C91 C96 -157.8(3) . . . . ?
C71 Sn3 C91 C96 85.0(3) . . . . ?
C3 Sn3 C91 C96 -35.9(3) . . . . ?
C96 C91 C92 C93 0.4(5) . . . . ?
Sn3 C91 C92 C93 175.8(3) . . . . ?
C91 C92 C93 C94 -0.6(6) . . . . ?
C92 C93 C94 C95 0.6(6) . . . . ?
C93 C94 C95 C96 -0.5(7) . . . . ?
C94 C95 C96 C91 0.4(7) . . . . ?
C92 C91 C96 C95 -0.3(6) . . . . ?
Sn3 C91 C96 C95 -175.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.85
_refine_diff_density_rms         0.105

# Attachment '3.CIF'

data_3
_database_code_depnum_ccdc_archive 'CCDC 713897'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H36 Sn2'
_chemical_formula_sum            'C39 H36 Sn2'
_chemical_formula_weight         742.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   44.70(4)
_cell_length_b                   6.650(8)
_cell_length_c                   17.806(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.97(7)
_cell_angle_gamma                90
_cell_volume                     5005(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19
_cell_measurement_theta_min      7.3
_cell_measurement_theta_max      9.6

_exptl_crystal_description       'trig. block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ

_diffrn_standards_number         3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_%        0.3

_diffrn_reflns_number            6324
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         27.5
_reflns_number_total             6241
_reflns_number_gt                4724
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         6241
_refine_ls_number_parameters     555
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_ref         0.079
_refine_ls_wR_factor_gt          0.070
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.283598(9) 0.56124(6) 0.78284(2) 0.02614(10) Uani 1 1 d . . .
Sn2 Sn 0.141453(8) 0.52397(7) 0.63334(2) 0.03089(11) Uani 1 1 d . . .
Sn3 Sn 0.505804(9) 0.50030(7) 0.17557(2) 0.03095(11) Uani 1 1 d . . .
C1 C 0.24406(15) 0.3600(11) 0.7374(4) 0.0356(15) Uani 1 1 d . . .
H1A H 0.2475 0.2749 0.6952 0.043 Uiso 1 1 calc R . .
H1B H 0.2427 0.2706 0.7806 0.043 Uiso 1 1 calc R . .
C2 C 0.21337(13) 0.4739(11) 0.7039(4) 0.0332(15) Uani 1 1 d . . .
H2A H 0.2141 0.5499 0.6567 0.040 Uiso 1 1 calc R . .
H2B H 0.2119 0.5732 0.7439 0.040 Uiso 1 1 calc R . .
C3 C 0.18362(15) 0.3468(12) 0.6801(4) 0.0397(17) Uani 1 1 d . . .
H3A H 0.1825 0.2711 0.7270 0.048 Uiso 1 1 calc R . .
H3B H 0.1847 0.2479 0.6395 0.048 Uiso 1 1 calc R . .
C4 C 0.5005(2) 0.3157(13) 0.0721(4) 0.0439(19) Uani 1 1 d . . .
H4A H 0.5182 0.2184 0.0844 0.053 Uiso 1 1 calc R . .
H4B H 0.4806 0.2381 0.0599 0.053 Uiso 1 1 calc R . .
C5 C 0.5000 0.4364(18) 0.0000 0.044(3) Uani 1 2 d S . .
H5A H 0.5189 0.5245 0.0146 0.053 Uiso 0.50 1 calc PR . .
H5B H 0.4811 0.5245 -0.0146 0.053 Uiso 0.50 1 calc PR . .
C11 C 0.27688(16) 0.7508(10) 0.8741(4) 0.0313(14) Uani 1 1 d . . .
C12 C 0.29954(18) 0.7501(12) 0.9502(4) 0.0399(17) Uani 1 1 d . . .
H12 H 0.3174 0.6635 0.9614 0.048 Uiso 1 1 calc R . .
C13 C 0.2961(2) 0.8743(13) 1.0088(4) 0.049(2) Uani 1 1 d . . .
H13 H 0.3118 0.8737 1.0598 0.058 Uiso 1 1 calc R . .
C14 C 0.2703(2) 0.9990(15) 0.9944(5) 0.056(2) Uani 1 1 d . . .
H14 H 0.2678 1.0821 1.0353 0.067 Uiso 1 1 calc R . .
C15 C 0.24792(18) 1.0017(14) 0.9191(5) 0.0510(18) Uani 1 1 d . . .
H15 H 0.2301 1.0882 0.9083 0.061 Uiso 1 1 calc R . .
C16 C 0.25135(17) 0.8802(11) 0.8600(4) 0.0382(16) Uani 1 1 d . . .
H16 H 0.2360 0.8851 0.8086 0.046 Uiso 1 1 calc R . .
C21 C 0.32799(14) 0.4203(10) 0.8420(3) 0.0288(13) Uani 1 1 d . . .
C22 C 0.35595(14) 0.5012(15) 0.8388(4) 0.0422(16) Uani 1 1 d . . .
H22 H 0.3554 0.6072 0.8027 0.051 Uiso 1 1 calc R . .
C23 C 0.38508(16) 0.4289(14) 0.8884(5) 0.051(2) Uani 1 1 d . . .
H23 H 0.4042 0.4872 0.8865 0.061 Uiso 1 1 calc R . .
C24 C 0.38588(18) 0.2716(14) 0.9402(4) 0.049(2) Uani 1 1 d . . .
H24 H 0.4055 0.2217 0.9743 0.058 Uiso 1 1 calc R . .
C25 C 0.35779(17) 0.1887(13) 0.9415(4) 0.0441(18) Uani 1 1 d . . .
H25 H 0.3582 0.0799 0.9764 0.053 Uiso 1 1 calc R . .
C26 C 0.32916(16) 0.2613(11) 0.8932(4) 0.0359(15) Uani 1 1 d . . .
H26 H 0.3101 0.2019 0.8949 0.043 Uiso 1 1 calc R . .
C31 C 0.28706(15) 0.7609(11) 0.6922(4) 0.0293(14) Uani 1 1 d . . .
C32 C 0.27238(17) 0.7213(12) 0.6117(4) 0.0390(16) Uani 1 1 d . . .
H32 H 0.2604 0.6014 0.5961 0.047 Uiso 1 1 calc R . .
C33 C 0.27501(17) 0.8548(13) 0.5539(4) 0.0411(17) Uani 1 1 d . . .
H33 H 0.2649 0.8251 0.4993 0.049 Uiso 1 1 calc R . .
C34 C 0.29220(16) 1.0290(14) 0.5753(4) 0.0451(18) Uani 1 1 d . . .
H34 H 0.2941 1.1199 0.5360 0.054 Uiso 1 1 calc R . .
C35 C 0.30683(17) 1.0705(14) 0.6557(4) 0.0462(18) Uani 1 1 d . . .
H35 H 0.3186 1.1912 0.6711 0.055 Uiso 1 1 calc R . .
C36 C 0.30441(16) 0.9377(11) 0.7135(4) 0.0390(16) Uani 1 1 d . . .
H36 H 0.3147 0.9676 0.7680 0.047 Uiso 1 1 calc R . .
C41 C 0.14722(16) 0.7148(12) 0.5413(4) 0.0344(15) Uani 1 1 d . . .
C42 C 0.17128(17) 0.8590(11) 0.5608(4) 0.0382(16) Uani 1 1 d . . .
H42 H 0.1846 0.8721 0.6143 0.046 Uiso 1 1 calc R . .
C43 C 0.17584(17) 0.9826(13) 0.5032(4) 0.0469(18) Uani 1 1 d . . .
H43 H 0.1923 1.0801 0.5176 0.056 Uiso 1 1 calc R . .
C44 C 0.15688(18) 0.9662(13) 0.4254(5) 0.048(2) Uani 1 1 d . . .
H44 H 0.1602 1.0510 0.3859 0.058 Uiso 1 1 calc R . .
C45 C 0.13307(18) 0.8252(14) 0.4055(4) 0.048(2) Uani 1 1 d . . .
H45 H 0.1196 0.8137 0.3520 0.058 Uiso 1 1 calc R . .
C46 C 0.12858(17) 0.6992(13) 0.4634(4) 0.0410(17) Uani 1 1 d . . .
H46 H 0.1123 0.6007 0.4486 0.049 Uiso 1 1 calc R . .
C51 C 0.10036(14) 0.3423(10) 0.5850(4) 0.0312(14) Uani 1 1 d . . .
C52 C 0.09851(15) 0.2032(12) 0.5253(4) 0.0361(15) Uani 1 1 d . . .
H52 H 0.1156 0.1914 0.5050 0.043 Uiso 1 1 calc R . .
C53 C 0.07228(15) 0.0821(11) 0.4950(4) 0.0380(15) Uani 1 1 d . . .
H53 H 0.0715 -0.0120 0.4543 0.046 Uiso 1 1 calc R . .
C54 C 0.04695(15) 0.0974(12) 0.5238(4) 0.0424(17) Uani 1 1 d . . .
H54 H 0.0287 0.0158 0.5025 0.051 Uiso 1 1 calc R . .
C55 C 0.04870(15) 0.2306(12) 0.5830(4) 0.0406(18) Uani 1 1 d . . .
H55 H 0.0316 0.2403 0.6035 0.049 Uiso 1 1 calc R . .
C56 C 0.07493(15) 0.3524(11) 0.6138(4) 0.0343(15) Uani 1 1 d . . .
H56 H 0.0756 0.4442 0.6552 0.041 Uiso 1 1 calc R . .
C61 C 0.13740(16) 0.7123(12) 0.7269(4) 0.0339(15) Uani 1 1 d . . .
C62 C 0.15828(17) 0.6860(14) 0.8042(4) 0.047(2) Uani 1 1 d . . .
H62 H 0.1733 0.5800 0.8148 0.057 Uiso 1 1 calc R . .
C63 C 0.15743(19) 0.8109(16) 0.8655(5) 0.056(2) Uani 1 1 d . . .
H63 H 0.1720 0.7910 0.9173 0.067 Uiso 1 1 calc R . .
C64 C 0.1360(2) 0.9613(15) 0.8523(4) 0.057(2) Uani 1 1 d . . .
H64 H 0.1356 1.0477 0.8945 0.068 Uiso 1 1 calc R . .
C65 C 0.1146(2) 0.9880(16) 0.7767(4) 0.064(3) Uani 1 1 d . . .
H65 H 0.0989 1.0899 0.7675 0.076 Uiso 1 1 calc R . .
C66 C 0.1159(2) 0.8684(13) 0.7149(4) 0.053(2) Uani 1 1 d . . .
H66 H 0.1018 0.8934 0.6630 0.064 Uiso 1 1 calc R . .
C71 C 0.46513(15) 0.6903(12) 0.1515(4) 0.0330(15) Uani 1 1 d . . .
C72 C 0.46516(17) 0.8577(12) 0.2000(4) 0.0424(17) Uani 1 1 d . . .
H72 H 0.4834 0.8865 0.2441 0.051 Uiso 1 1 calc R . .
C73 C 0.43880(16) 0.9810(14) 0.1841(4) 0.0458(18) Uani 1 1 d . . .
H73 H 0.4386 1.0901 0.2184 0.055 Uiso 1 1 calc R . .
C74 C 0.41268(18) 0.9440(14) 0.1177(4) 0.050(2) Uani 1 1 d . . .
H74 H 0.3947 1.0291 0.1059 0.060 Uiso 1 1 calc R . .
C75 C 0.41286(19) 0.7863(15) 0.0698(5) 0.051(2) Uani 1 1 d . . .
H75 H 0.3950 0.7624 0.0242 0.061 Uiso 1 1 calc R . .
C76 C 0.43850(17) 0.6606(13) 0.0862(4) 0.0436(19) Uani 1 1 d . . .
H76 H 0.4379 0.5504 0.0518 0.052 Uiso 1 1 calc R . .
C81 C 0.51109(15) 0.3246(10) 0.2791(3) 0.0273(14) Uani 1 1 d . . .
C82 C 0.48938(17) 0.3370(11) 0.3200(4) 0.0354(15) Uani 1 1 d . . .
H82 H 0.4726 0.4313 0.3032 0.043 Uiso 1 1 calc R . .
C83 C 0.49169(19) 0.2155(12) 0.3846(4) 0.0423(18) Uani 1 1 d . . .
H83 H 0.4764 0.2255 0.4110 0.051 Uiso 1 1 calc R . .
C84 C 0.51628(17) 0.0792(12) 0.4107(4) 0.0421(16) Uani 1 1 d . . .
H84 H 0.5179 -0.0039 0.4553 0.051 Uiso 1 1 calc R . .
C85 C 0.53839(14) 0.0639(12) 0.3721(4) 0.0384(15) Uani 1 1 d . . .
H85 H 0.5555 -0.0283 0.3904 0.046 Uiso 1 1 calc R . .
C86 C 0.53556(15) 0.1854(11) 0.3057(4) 0.0344(15) Uani 1 1 d . . .
H86 H 0.5505 0.1724 0.2784 0.041 Uiso 1 1 calc R . .
C91 C 0.54670(15) 0.6889(12) 0.1972(4) 0.0339(15) Uani 1 1 d . . .
C92 C 0.57177(17) 0.6831(12) 0.2680(5) 0.0454(18) Uani 1 1 d . . .
H92 H 0.5709 0.5918 0.3083 0.054 Uiso 1 1 calc R . .
C93 C 0.59822(19) 0.8073(15) 0.2819(5) 0.058(2) Uani 1 1 d . . .
H93 H 0.6149 0.8018 0.3312 0.069 Uiso 1 1 calc R . .
C94 C 0.59986(18) 0.9378(15) 0.2234(6) 0.060(2) Uani 1 1 d . . .
H94 H 0.6178 1.0216 0.2316 0.072 Uiso 1 1 calc R . .
C95 C 0.5751(2) 0.9457(15) 0.1527(5) 0.062(2) Uani 1 1 d . . .
H95 H 0.5760 1.0364 0.1123 0.075 Uiso 1 1 calc R . .
C96 C 0.54872(19) 0.8211(13) 0.1400(5) 0.0459(18) Uani 1 1 d . . .
H96 H 0.5319 0.8283 0.0910 0.055 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C31 2.134(7) . ?
Sn1 C21 2.137(6) . ?
Sn1 C11 2.153(7) . ?
Sn1 C1 2.154(7) . ?
Sn2 C51 2.132(7) . ?
Sn2 C61 2.139(7) . ?
Sn2 C3 2.148(7) . ?
Sn2 C41 2.154(7) . ?
Sn3 C81 2.129(6) . ?
Sn3 C71 2.140(7) . ?
Sn3 C91 2.146(7) . ?
Sn3 C4 2.161(7) . ?
C1 C2 1.510(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.509(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C4 1.509(9) 2_655 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C16 1.386(10) . ?
C11 C12 1.404(9) . ?
C12 C13 1.377(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.379(9) . ?
C21 C26 1.386(9) . ?
C22 C23 1.399(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.392(10) . ?
C31 C32 1.393(9) . ?
C32 C33 1.393(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.370(9) . ?
C41 C42 1.398(10) . ?
C42 C43 1.379(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.391(9) . ?
C51 C56 1.393(9) . ?
C52 C53 1.379(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.359(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.383(11) . ?
C61 C62 1.401(9) . ?
C62 C63 1.382(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.352(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(11) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.381(9) . ?
C71 C72 1.409(10) . ?
C72 C73 1.387(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.353(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(11) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.394(9) . ?
C81 C86 1.393(9) . ?
C82 C83 1.381(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.404(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.369(10) . ?
C91 C92 1.389(10) . ?
C92 C93 1.397(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(12) . ?
C93 H93 0.9500 . ?
C94 C95 1.381(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.399(11) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Sn1 C21 111.2(2) . . ?
C31 Sn1 C11 105.6(3) . . ?
C21 Sn1 C11 102.7(3) . . ?
C31 Sn1 C1 110.8(3) . . ?
C21 Sn1 C1 115.5(3) . . ?
C11 Sn1 C1 110.4(3) . . ?
C51 Sn2 C61 111.5(3) . . ?
C51 Sn2 C3 112.2(3) . . ?
C61 Sn2 C3 107.8(3) . . ?
C51 Sn2 C41 109.1(3) . . ?
C61 Sn2 C41 108.0(3) . . ?
C3 Sn2 C41 108.1(3) . . ?
C81 Sn3 C71 110.2(3) . . ?
C81 Sn3 C91 108.5(3) . . ?
C71 Sn3 C91 108.0(3) . . ?
C81 Sn3 C4 112.1(3) . . ?
C71 Sn3 C4 108.3(3) . . ?
C91 Sn3 C4 109.6(3) . . ?
C2 C1 Sn1 111.5(5) . . ?
C2 C1 H1A 109.3 . . ?
Sn1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
Sn1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 115.6(6) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 Sn2 112.5(5) . . ?
C2 C3 H3A 109.1 . . ?
Sn2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
Sn2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 Sn3 113.0(6) . . ?
C5 C4 H4A 109.0 . . ?
Sn3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
Sn3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C4 115.7(10) . 2_655 ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 2_655 . ?
C4 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 2_655 . ?
H5A C5 H5B 107.4 . . ?
C16 C11 C12 118.1(7) . . ?
C16 C11 Sn1 122.4(5) . . ?
C12 C11 Sn1 119.5(5) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.9(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.1(7) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C21 C26 118.9(6) . . ?
C22 C21 Sn1 121.2(5) . . ?
C26 C21 Sn1 119.3(5) . . ?
C21 C22 C23 120.7(8) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 120.5(7) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 118.3(6) . . ?
C36 C31 Sn1 119.4(5) . . ?
C32 C31 Sn1 122.3(5) . . ?
C33 C32 C31 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.4(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.0(7) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.8(8) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 120.5(6) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C46 C41 C42 118.0(7) . . ?
C46 C41 Sn2 122.8(6) . . ?
C42 C41 Sn2 119.2(5) . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.7(8) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.1(8) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.4(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.1(8) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C52 C51 C56 117.5(6) . . ?
C52 C51 Sn2 121.0(5) . . ?
C56 C51 Sn2 121.5(5) . . ?
C53 C52 C51 121.2(6) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 120.2(7) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 121.1(6) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 120.9(7) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C66 C61 C62 116.9(7) . . ?
C66 C61 Sn2 123.3(5) . . ?
C62 C61 Sn2 119.6(6) . . ?
C63 C62 C61 121.4(8) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 120.5(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.3(8) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 120.5(8) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 121.3(7) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C76 C71 C72 117.2(7) . . ?
C76 C71 Sn3 121.9(6) . . ?
C72 C71 Sn3 120.8(5) . . ?
C73 C72 C71 120.7(7) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 119.6(8) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C73 119.9(8) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.9(7) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C71 121.6(8) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?
C82 C81 C86 117.7(6) . . ?
C82 C81 Sn3 121.4(5) . . ?
C86 C81 Sn3 120.9(5) . . ?
C83 C82 C81 121.7(7) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 120.0(6) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0(6) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 119.7(6) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C81 C86 C85 121.0(6) . . ?
C81 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C96 C91 C92 117.7(7) . . ?
C96 C91 Sn3 120.0(5) . . ?
C92 C91 Sn3 122.4(6) . . ?
C91 C92 C93 122.1(8) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C94 C93 C92 119.3(8) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C95 119.4(8) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C94 C95 C96 120.5(8) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C95 121.1(7) . . ?
C91 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 Sn1 C1 C2 -58.1(5) . . . . ?
C21 Sn1 C1 C2 174.5(4) . . . . ?
C11 Sn1 C1 C2 58.6(5) . . . . ?
Sn1 C1 C2 C3 -172.4(5) . . . . ?
C1 C2 C3 Sn2 180.0(5) . . . . ?
C51 Sn2 C3 C2 171.9(5) . . . . ?
C61 Sn2 C3 C2 -65.0(6) . . . . ?
C41 Sn2 C3 C2 51.6(6) . . . . ?
C81 Sn3 C4 C5 -174.3(4) . . . . ?
C71 Sn3 C4 C5 63.9(5) . . . . ?
C91 Sn3 C4 C5 -53.8(5) . . . . ?
Sn3 C4 C5 C4 174.5(6) . . . 2_655 ?
C31 Sn1 C11 C16 59.8(6) . . . . ?
C21 Sn1 C11 C16 176.3(6) . . . . ?
C1 Sn1 C11 C16 -60.0(6) . . . . ?
C31 Sn1 C11 C12 -117.9(6) . . . . ?
C21 Sn1 C11 C12 -1.3(6) . . . . ?
C1 Sn1 C11 C12 122.3(6) . . . . ?
C16 C11 C12 C13 0.5(11) . . . . ?
Sn1 C11 C12 C13 178.2(6) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C13 C14 C15 C16 0.6(13) . . . . ?
C14 C15 C16 C11 0.8(12) . . . . ?
C12 C11 C16 C15 -1.3(11) . . . . ?
Sn1 C11 C16 C15 -179.0(6) . . . . ?
C31 Sn1 C21 C22 19.8(6) . . . . ?
C11 Sn1 C21 C22 -92.7(6) . . . . ?
C1 Sn1 C21 C22 147.1(6) . . . . ?
C31 Sn1 C21 C26 -169.2(5) . . . . ?
C11 Sn1 C21 C26 78.3(6) . . . . ?
C1 Sn1 C21 C26 -41.9(6) . . . . ?
C26 C21 C22 C23 -2.1(11) . . . . ?
Sn1 C21 C22 C23 168.9(6) . . . . ?
C21 C22 C23 C24 1.2(12) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C26 -0.8(12) . . . . ?
C24 C25 C26 C21 -0.2(11) . . . . ?
C22 C21 C26 C25 1.6(10) . . . . ?
Sn1 C21 C26 C25 -169.6(6) . . . . ?
C21 Sn1 C31 C36 -69.3(6) . . . . ?
C11 Sn1 C31 C36 41.4(6) . . . . ?
C1 Sn1 C31 C36 160.9(5) . . . . ?
C21 Sn1 C31 C32 111.0(6) . . . . ?
C11 Sn1 C31 C32 -138.3(6) . . . . ?
C1 Sn1 C31 C32 -18.8(6) . . . . ?
C36 C31 C32 C33 0.1(10) . . . . ?
Sn1 C31 C32 C33 179.8(5) . . . . ?
C31 C32 C33 C34 -0.1(11) . . . . ?
C32 C33 C34 C35 -0.3(11) . . . . ?
C33 C34 C35 C36 0.6(12) . . . . ?
C34 C35 C36 C31 -0.5(12) . . . . ?
C32 C31 C36 C35 0.2(11) . . . . ?
Sn1 C31 C36 C35 -179.5(6) . . . . ?
C51 Sn2 C41 C46 -6.3(7) . . . . ?
C61 Sn2 C41 C46 -127.6(6) . . . . ?
C3 Sn2 C41 C46 116.0(6) . . . . ?
C51 Sn2 C41 C42 174.9(5) . . . . ?
C61 Sn2 C41 C42 53.6(6) . . . . ?
C3 Sn2 C41 C42 -62.8(6) . . . . ?
C46 C41 C42 C43 0.5(11) . . . . ?
Sn2 C41 C42 C43 179.4(5) . . . . ?
C41 C42 C43 C44 -0.2(11) . . . . ?
C42 C43 C44 C45 0.4(12) . . . . ?
C43 C44 C45 C46 -0.9(12) . . . . ?
C42 C41 C46 C45 -1.1(11) . . . . ?
Sn2 C41 C46 C45 -179.9(5) . . . . ?
C44 C45 C46 C41 1.3(12) . . . . ?
C61 Sn2 C51 C52 -177.6(5) . . . . ?
C3 Sn2 C51 C52 -56.6(6) . . . . ?
C41 Sn2 C51 C52 63.1(6) . . . . ?
C61 Sn2 C51 C56 -0.2(6) . . . . ?
C3 Sn2 C51 C56 120.9(6) . . . . ?
C41 Sn2 C51 C56 -119.4(6) . . . . ?
C56 C51 C52 C53 1.0(10) . . . . ?
Sn2 C51 C52 C53 178.5(5) . . . . ?
C51 C52 C53 C54 0.1(11) . . . . ?
C52 C53 C54 C55 -1.1(11) . . . . ?
C53 C54 C55 C56 1.0(11) . . . . ?
C54 C55 C56 C51 0.1(11) . . . . ?
C52 C51 C56 C55 -1.1(10) . . . . ?
Sn2 C51 C56 C55 -178.6(5) . . . . ?
C51 Sn2 C61 C66 -67.1(7) . . . . ?
C3 Sn2 C61 C66 169.4(7) . . . . ?
C41 Sn2 C61 C66 52.8(7) . . . . ?
C51 Sn2 C61 C62 116.1(6) . . . . ?
C3 Sn2 C61 C62 -7.4(7) . . . . ?
C41 Sn2 C61 C62 -124.0(6) . . . . ?
C66 C61 C62 C63 -0.2(12) . . . . ?
Sn2 C61 C62 C63 176.8(7) . . . . ?
C61 C62 C63 C64 0.8(14) . . . . ?
C62 C63 C64 C65 0.6(15) . . . . ?
C63 C64 C65 C66 -2.6(15) . . . . ?
C64 C65 C66 C61 3.2(16) . . . . ?
C62 C61 C66 C65 -1.8(13) . . . . ?
Sn2 C61 C66 C65 -178.7(7) . . . . ?
C81 Sn3 C71 C76 -111.4(6) . . . . ?
C91 Sn3 C71 C76 130.2(6) . . . . ?
C4 Sn3 C71 C76 11.6(7) . . . . ?
C81 Sn3 C71 C72 71.8(6) . . . . ?
C91 Sn3 C71 C72 -46.6(6) . . . . ?
C4 Sn3 C71 C72 -165.2(5) . . . . ?
C76 C71 C72 C73 2.8(11) . . . . ?
Sn3 C71 C72 C73 179.8(6) . . . . ?
C71 C72 C73 C74 -2.8(11) . . . . ?
C72 C73 C74 C75 1.1(12) . . . . ?
C73 C74 C75 C76 0.6(13) . . . . ?
C74 C75 C76 C71 -0.5(13) . . . . ?
C72 C71 C76 C75 -1.2(11) . . . . ?
Sn3 C71 C76 C75 -178.1(6) . . . . ?
C71 Sn3 C81 C82 1.9(6) . . . . ?
C91 Sn3 C81 C82 120.0(6) . . . . ?
C4 Sn3 C81 C82 -118.9(6) . . . . ?
C71 Sn3 C81 C86 178.5(5) . . . . ?
C91 Sn3 C81 C86 -63.5(6) . . . . ?
C4 Sn3 C81 C86 57.7(6) . . . . ?
C86 C81 C82 C83 -0.3(10) . . . . ?
Sn3 C81 C82 C83 176.4(5) . . . . ?
C81 C82 C83 C84 0.9(11) . . . . ?
C82 C83 C84 C85 -0.3(11) . . . . ?
C83 C84 C85 C86 -0.8(11) . . . . ?
C82 C81 C86 C85 -0.8(10) . . . . ?
Sn3 C81 C86 C85 -177.5(5) . . . . ?
C84 C85 C86 C81 1.4(10) . . . . ?
C81 Sn3 C91 C96 -178.3(6) . . . . ?
C71 Sn3 C91 C96 -58.9(7) . . . . ?
C4 Sn3 C91 C96 59.0(7) . . . . ?
C81 Sn3 C91 C92 1.6(7) . . . . ?
C71 Sn3 C91 C92 121.1(6) . . . . ?
C4 Sn3 C91 C92 -121.1(6) . . . . ?
C96 C91 C92 C93 0.4(12) . . . . ?
Sn3 C91 C92 C93 -179.5(6) . . . . ?
C91 C92 C93 C94 -1.0(13) . . . . ?
C92 C93 C94 C95 1.1(13) . . . . ?
C93 C94 C95 C96 -0.6(14) . . . . ?
C92 C91 C96 C95 0.0(12) . . . . ?
Sn3 C91 C96 C95 180.0(6) . . . . ?
C94 C95 C96 C91 0.1(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.67
_refine_diff_density_rms         0.104

# Attachment '5.CIF'

data_5
_database_code_depnum_ccdc_archive 'CCDC 713898'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H40 Sn2'
_chemical_formula_sum            'C41 H40 Sn2'
_chemical_formula_weight         770.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.681(10)
_cell_length_b                   10.1230(15)
_cell_length_c                   18.193(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.44(3)
_cell_angle_gamma                90
_cell_volume                     3565(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      9.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_process_details   
;
DIFABS (Walker & Stuart, 1983)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ

_diffrn_standards_number         3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_%        1.4

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
6 1 4
7 -1 2
6 3 2

_diffrn_reflns_number            8900
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.0
_diffrn_reflns_theta_max         27.5
_reflns_number_total             8160
_reflns_number_gt                5183
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+1.2286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8160
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_ref         0.076
_refine_ls_wR_factor_gt          0.062
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.142247(14) 0.04275(3) 0.093418(15) 0.03046(7) Uani 1 1 d . . .
Sn2 Sn 0.417192(14) 0.65483(3) 0.302756(15) 0.02887(7) Uani 1 1 d . . .
C1 C 0.2388(2) 0.0884(4) 0.1637(2) 0.0387(10) Uani 1 1 d . . .
H1A H 0.2409 0.0430 0.2123 0.046 Uiso 1 1 calc R . .
H1B H 0.2767 0.0532 0.1404 0.046 Uiso 1 1 calc R . .
C2 C 0.2506(2) 0.2357(4) 0.1780(2) 0.0358(10) Uani 1 1 d . . .
H2A H 0.2117 0.2720 0.1993 0.043 Uiso 1 1 calc R . .
H2B H 0.2508 0.2807 0.1297 0.043 Uiso 1 1 calc R . .
C3 C 0.3182(2) 0.2661(4) 0.2310(2) 0.0334(9) Uani 1 1 d . . .
H3A H 0.3571 0.2280 0.2103 0.040 Uiso 1 1 calc R . .
H3B H 0.3176 0.2232 0.2798 0.040 Uiso 1 1 calc R . .
C4 C 0.3304(2) 0.4138(4) 0.2433(2) 0.0347(9) Uani 1 1 d . . .
H4A H 0.3350 0.4549 0.1951 0.042 Uiso 1 1 calc R . .
H4B H 0.2893 0.4529 0.2592 0.042 Uiso 1 1 calc R . .
C5 C 0.3939(2) 0.4477(4) 0.3010(2) 0.0359(9) Uani 1 1 d . . .
H5A H 0.4340 0.3975 0.2899 0.043 Uiso 1 1 calc R . .
H5B H 0.3861 0.4204 0.3511 0.043 Uiso 1 1 calc R . .
C11 C 0.1379(2) 0.1384(4) -0.0122(2) 0.0324(9) Uani 1 1 d . . .
C12 C 0.0855(2) 0.2261(4) -0.0403(2) 0.0421(11) Uani 1 1 d . . .
H12 H 0.0497 0.2421 -0.0127 0.050 Uiso 1 1 calc R . .
C13 C 0.0840(3) 0.2908(5) -0.1076(3) 0.0572(14) Uani 1 1 d . . .
H13 H 0.0473 0.3499 -0.1258 0.069 Uiso 1 1 calc R . .
C14 C 0.1355(3) 0.2696(5) -0.1480(3) 0.0641(16) Uani 1 1 d . . .
H14 H 0.1349 0.3153 -0.1937 0.077 Uiso 1 1 calc R . .
C15 C 0.1879(3) 0.1821(6) -0.1222(3) 0.0666(17) Uani 1 1 d . . .
H15 H 0.2231 0.1656 -0.1506 0.080 Uiso 1 1 calc R . .
C16 C 0.1892(2) 0.1183(5) -0.0546(2) 0.0450(11) Uani 1 1 d . . .
H16 H 0.2261 0.0593 -0.0367 0.054 Uiso 1 1 calc R . .
C21 C 0.1344(2) -0.1679(4) 0.0816(2) 0.0324(9) Uani 1 1 d . . .
C22 C 0.1001(2) -0.2269(4) 0.0166(2) 0.0391(10) Uani 1 1 d . . .
H22 H 0.0783 -0.1734 -0.0237 0.047 Uiso 1 1 calc R . .
C23 C 0.0974(2) -0.3633(4) 0.0099(3) 0.0466(11) Uani 1 1 d . . .
H23 H 0.0733 -0.4027 -0.0347 0.056 Uiso 1 1 calc R . .
C24 C 0.1294(3) -0.4414(5) 0.0676(3) 0.0549(13) Uani 1 1 d . . .
H24 H 0.1286 -0.5348 0.0623 0.066 Uiso 1 1 calc R . .
C25 C 0.1628(3) -0.3850(5) 0.1330(3) 0.0562(14) Uani 1 1 d . . .
H25 H 0.1840 -0.4392 0.1733 0.067 Uiso 1 1 calc R . .
C26 C 0.1654(2) -0.2483(4) 0.1400(2) 0.0448(11) Uani 1 1 d . . .
H26 H 0.1886 -0.2095 0.1852 0.054 Uiso 1 1 calc R . .
C31 C 0.0573(2) 0.1149(4) 0.1411(2) 0.0311(9) Uani 1 1 d . . .
C32 C 0.0095(2) 0.0291(4) 0.1620(2) 0.0391(10) Uani 1 1 d . . .
H32 H 0.0140 -0.0632 0.1548 0.047 Uiso 1 1 calc R . .
C33 C -0.0451(2) 0.0763(5) 0.1933(3) 0.0516(13) Uani 1 1 d . . .
H33 H -0.0773 0.0160 0.2077 0.062 Uiso 1 1 calc R . .
C34 C -0.0529(2) 0.2092(6) 0.2036(3) 0.0519(13) Uani 1 1 d . . .
H34 H -0.0903 0.2409 0.2252 0.062 Uiso 1 1 calc R . .
C35 C -0.0063(3) 0.2965(5) 0.1827(2) 0.0515(13) Uani 1 1 d . . .
H35 H -0.0117 0.3887 0.1895 0.062 Uiso 1 1 calc R . .
C36 C 0.0485(2) 0.2502(4) 0.1516(2) 0.0402(10) Uani 1 1 d . . .
H36 H 0.0804 0.3111 0.1373 0.048 Uiso 1 1 calc R . .
C41 C 0.4210(2) 0.7052(4) 0.1898(2) 0.0312(9) Uani 1 1 d . . .
C42 C 0.3612(2) 0.7438(4) 0.1416(2) 0.0494(12) Uani 1 1 d . . .
H42 H 0.3201 0.7583 0.1609 0.059 Uiso 1 1 calc R . .
C43 C 0.3603(3) 0.7615(5) 0.0659(3) 0.0658(16) Uani 1 1 d . . .
H43 H 0.3188 0.7881 0.0340 0.079 Uiso 1 1 calc R . .
C44 C 0.4183(4) 0.7410(6) 0.0372(3) 0.0769(19) Uani 1 1 d . . .
H44 H 0.4175 0.7526 -0.0147 0.092 Uiso 1 1 calc R . .
C45 C 0.4787(3) 0.7033(5) 0.0836(3) 0.0656(17) Uani 1 1 d . . .
H45 H 0.5193 0.6892 0.0634 0.079 Uiso 1 1 calc R . .
C46 C 0.4803(2) 0.6858(4) 0.1600(3) 0.0453(12) Uani 1 1 d . . .
H46 H 0.5222 0.6605 0.1916 0.054 Uiso 1 1 calc R . .
C51 C 0.3356(2) 0.7637(4) 0.3382(2) 0.0327(9) Uani 1 1 d . . .
C52 C 0.2813(2) 0.6988(5) 0.3615(2) 0.0457(12) Uani 1 1 d . . .
H52 H 0.2798 0.6051 0.3593 0.055 Uiso 1 1 calc R . .
C53 C 0.2289(2) 0.7655(6) 0.3882(3) 0.0539(13) Uani 1 1 d . . .
H53 H 0.1918 0.7182 0.4028 0.065 Uiso 1 1 calc R . .
C54 C 0.2317(3) 0.9002(6) 0.3930(3) 0.0611(15) Uani 1 1 d . . .
H54 H 0.1968 0.9470 0.4121 0.073 Uiso 1 1 calc R . .
C55 C 0.2850(3) 0.9685(5) 0.3701(3) 0.0643(15) Uani 1 1 d . . .
H55 H 0.2863 1.0622 0.3728 0.077 Uiso 1 1 calc R . .
C56 C 0.3368(3) 0.9001(5) 0.3432(3) 0.0489(12) Uani 1 1 d . . .
H56 H 0.3735 0.9478 0.3280 0.059 Uiso 1 1 calc R . .
C61 C 0.5130(2) 0.6980(4) 0.3743(2) 0.0312(9) Uani 1 1 d . . .
C62 C 0.5521(2) 0.5979(4) 0.4134(2) 0.0439(11) Uani 1 1 d . . .
H62 H 0.5368 0.5089 0.4072 0.053 Uiso 1 1 calc R . .
C63 C 0.6138(2) 0.6266(5) 0.4616(3) 0.0532(13) Uani 1 1 d . . .
H63 H 0.6401 0.5571 0.4880 0.064 Uiso 1 1 calc R . .
C64 C 0.6370(2) 0.7543(5) 0.4716(3) 0.0519(13) Uani 1 1 d . . .
H64 H 0.6794 0.7729 0.5040 0.062 Uiso 1 1 calc R . .
C65 C 0.5987(2) 0.8545(5) 0.4346(3) 0.0524(13) Uani 1 1 d . . .
H65 H 0.6139 0.9434 0.4419 0.063 Uiso 1 1 calc R . .
C66 C 0.5376(2) 0.8254(4) 0.3862(2) 0.0388(10) Uani 1 1 d . . .
H66 H 0.5117 0.8958 0.3604 0.047 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C11 2.140(4) . ?
Sn1 C1 2.140(4) . ?
Sn1 C31 2.146(4) . ?
Sn1 C21 2.146(4) . ?
Sn2 C61 2.133(4) . ?
Sn2 C41 2.132(4) . ?
Sn2 C51 2.142(4) . ?
Sn2 C5 2.145(4) . ?
C1 C2 1.524(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.527(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.520(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C12 1.387(6) . ?
C11 C16 1.392(5) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.389(5) . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.384(5) . ?
C31 C36 1.398(6) . ?
C32 C33 1.389(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.387(6) . ?
C41 C42 1.391(6) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.355(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.384(6) . ?
C51 C52 1.384(6) . ?
C52 C53 1.391(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.381(5) . ?
C61 C62 1.389(6) . ?
C62 C63 1.394(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Sn1 C1 109.01(16) . . ?
C11 Sn1 C31 107.56(15) . . ?
C1 Sn1 C31 110.93(16) . . ?
C11 Sn1 C21 111.66(15) . . ?
C1 Sn1 C21 108.33(16) . . ?
C31 Sn1 C21 109.37(14) . . ?
C61 Sn2 C41 110.94(15) . . ?
C61 Sn2 C51 109.82(15) . . ?
C41 Sn2 C51 109.07(15) . . ?
C61 Sn2 C5 111.85(15) . . ?
C41 Sn2 C5 105.34(15) . . ?
C51 Sn2 C5 109.71(16) . . ?
C2 C1 Sn1 113.8(3) . . ?
C2 C1 H1A 108.8 . . ?
Sn1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
Sn1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 113.1(3) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 112.7(3) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 114.2(3) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 Sn2 112.2(3) . . ?
C4 C5 H5A 109.2 . . ?
Sn2 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
Sn2 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C12 C11 C16 117.1(4) . . ?
C12 C11 Sn1 121.8(3) . . ?
C16 C11 Sn1 121.1(3) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.7(5) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 Sn1 121.9(3) . . ?
C26 C21 Sn1 119.5(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C31 C36 118.0(4) . . ?
C32 C31 Sn1 121.0(3) . . ?
C36 C31 Sn1 120.9(3) . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C46 C41 C42 118.0(4) . . ?
C46 C41 Sn2 121.5(3) . . ?
C42 C41 Sn2 120.1(3) . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.1(5) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C56 C51 C52 117.3(4) . . ?
C56 C51 Sn2 121.8(3) . . ?
C52 C51 Sn2 120.7(3) . . ?
C51 C52 C53 122.6(5) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C54 C53 C52 118.8(5) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 120.3(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.8(5) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C66 C61 C62 117.0(4) . . ?
C66 C61 Sn2 122.3(3) . . ?
C62 C61 Sn2 120.7(3) . . ?
C61 C62 C63 120.6(4) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 120.7(5) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.7(4) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 119.5(4) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C61 C66 C65 122.5(4) . . ?
C61 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Sn1 C1 C2 59.3(3) . . . . ?
C31 Sn1 C1 C2 -59.0(3) . . . . ?
C21 Sn1 C1 C2 -179.0(3) . . . . ?
Sn1 C1 C2 C3 177.4(3) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C2 C3 C4 C5 174.8(3) . . . . ?
C3 C4 C5 Sn2 170.7(3) . . . . ?
C61 Sn2 C5 C4 -173.1(3) . . . . ?
C41 Sn2 C5 C4 -52.5(3) . . . . ?
C51 Sn2 C5 C4 64.8(3) . . . . ?
C1 Sn1 C11 C12 -122.5(3) . . . . ?
C31 Sn1 C11 C12 -2.1(4) . . . . ?
C21 Sn1 C11 C12 117.9(3) . . . . ?
C1 Sn1 C11 C16 55.3(4) . . . . ?
C31 Sn1 C11 C16 175.7(3) . . . . ?
C21 Sn1 C11 C16 -64.3(3) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
Sn1 C11 C12 C13 178.0(3) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C14 C15 C16 C11 1.2(7) . . . . ?
C12 C11 C16 C15 -0.5(6) . . . . ?
Sn1 C11 C16 C15 -178.4(3) . . . . ?
C11 Sn1 C21 C22 -27.4(4) . . . . ?
C1 Sn1 C21 C22 -147.4(3) . . . . ?
C31 Sn1 C21 C22 91.5(3) . . . . ?
C11 Sn1 C21 C26 151.6(3) . . . . ?
C1 Sn1 C21 C26 31.5(4) . . . . ?
C31 Sn1 C21 C26 -89.5(3) . . . . ?
C26 C21 C22 C23 -0.6(6) . . . . ?
Sn1 C21 C22 C23 178.4(3) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C22 C23 C24 C25 1.8(7) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
C22 C21 C26 C25 0.8(7) . . . . ?
Sn1 C21 C26 C25 -178.1(4) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C11 Sn1 C31 C32 124.0(3) . . . . ?
C1 Sn1 C31 C32 -116.9(3) . . . . ?
C21 Sn1 C31 C32 2.6(4) . . . . ?
C11 Sn1 C31 C36 -55.7(4) . . . . ?
C1 Sn1 C31 C36 63.4(4) . . . . ?
C21 Sn1 C31 C36 -177.1(3) . . . . ?
C36 C31 C32 C33 -0.8(6) . . . . ?
Sn1 C31 C32 C33 179.5(3) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C34 C35 C36 C31 0.0(7) . . . . ?
C32 C31 C36 C35 0.5(6) . . . . ?
Sn1 C31 C36 C35 -179.8(3) . . . . ?
C61 Sn2 C41 C46 37.5(4) . . . . ?
C51 Sn2 C41 C46 158.6(3) . . . . ?
C5 Sn2 C41 C46 -83.8(3) . . . . ?
C61 Sn2 C41 C42 -150.3(3) . . . . ?
C51 Sn2 C41 C42 -29.2(4) . . . . ?
C5 Sn2 C41 C42 88.5(4) . . . . ?
C46 C41 C42 C43 0.5(7) . . . . ?
Sn2 C41 C42 C43 -172.0(4) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C43 C44 C45 -0.5(9) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C42 C41 C46 C45 -0.8(6) . . . . ?
Sn2 C41 C46 C45 171.6(3) . . . . ?
C44 C45 C46 C41 0.5(7) . . . . ?
C61 Sn2 C51 C56 57.7(4) . . . . ?
C41 Sn2 C51 C56 -64.0(4) . . . . ?
C5 Sn2 C51 C56 -178.9(4) . . . . ?
C61 Sn2 C51 C52 -118.2(3) . . . . ?
C41 Sn2 C51 C52 120.0(3) . . . . ?
C5 Sn2 C51 C52 5.1(4) . . . . ?
C56 C51 C52 C53 0.9(7) . . . . ?
Sn2 C51 C52 C53 177.0(3) . . . . ?
C51 C52 C53 C54 -1.3(8) . . . . ?
C52 C53 C54 C55 1.4(8) . . . . ?
C53 C54 C55 C56 -1.0(8) . . . . ?
C52 C51 C56 C55 -0.5(7) . . . . ?
Sn2 C51 C56 C55 -176.6(4) . . . . ?
C54 C55 C56 C51 0.5(8) . . . . ?
C41 Sn2 C61 C66 64.9(4) . . . . ?
C51 Sn2 C61 C66 -55.8(4) . . . . ?
C5 Sn2 C61 C66 -177.8(3) . . . . ?
C41 Sn2 C61 C62 -117.6(3) . . . . ?
C51 Sn2 C61 C62 121.7(3) . . . . ?
C5 Sn2 C61 C62 -0.3(4) . . . . ?
C66 C61 C62 C63 -0.7(6) . . . . ?
Sn2 C61 C62 C63 -178.3(3) . . . . ?
C61 C62 C63 C64 0.1(7) . . . . ?
C62 C63 C64 C65 0.9(8) . . . . ?
C63 C64 C65 C66 -1.3(7) . . . . ?
C62 C61 C66 C65 0.3(7) . . . . ?
Sn2 C61 C66 C65 177.8(3) . . . . ?
C64 C65 C66 C61 0.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.098

# Attachment '6.CIF'

data_6
_database_code_depnum_ccdc_archive 'CCDC 713899'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 Sn2'
_chemical_formula_sum            'C42 H42 Sn2'
_chemical_formula_weight         784.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.092(3)
_cell_length_b                   16.255(7)
_cell_length_c                   19.160(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.347(15)
_cell_angle_gamma                90
_cell_volume                     3631.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21
_cell_measurement_theta_min      7.2
_cell_measurement_theta_max      9.4

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_process_details   
;
DIFABS (Walker & Stuart, 1983)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ

_diffrn_standards_number         3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            4519
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.3
_diffrn_reflns_theta_max         27.5
_reflns_number_total             4172
_reflns_number_gt                2782
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0213P)²+2.3042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4172
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.069
_refine_ls_wR_factor_gt          0.059
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.164917(18) 0.063812(14) 0.454519(11) 0.03435(7) Uani 1 1 d . . .
C1 C 0.0939(3) -0.0523(2) 0.41080(18) 0.0434(8) Uani 1 1 d . . .
H1A H 0.1476 -0.0973 0.4319 0.052 Uiso 1 1 calc R . .
H1B H 0.0207 -0.0621 0.4234 0.052 Uiso 1 1 calc R . .
C2 C 0.0730(3) -0.0514(2) 0.32848(19) 0.0510(9) Uani 1 1 d . . .
H2A H 0.0293 -0.0013 0.3090 0.061 Uiso 1 1 calc R . .
H2B H 0.1479 -0.0485 0.3168 0.061 Uiso 1 1 calc R . .
C3 C 0.0079(3) -0.1263(2) 0.29100(19) 0.0520(10) Uani 1 1 d . . .
H3A H -0.0685 -0.1280 0.3008 0.062 Uiso 1 1 calc R . .
H3B H 0.0498 -0.1767 0.3118 0.062 Uiso 1 1 calc R . .
C11 C 0.2357(3) 0.0618(2) 0.56920(16) 0.0353(6) Uani 1 1 d . . .
C12 C 0.3076(3) 0.1243(2) 0.60300(18) 0.0432(8) Uani 1 1 d . . .
H12 H 0.3233 0.1689 0.5750 0.052 Uiso 1 1 calc R . .
C13 C 0.3573(3) 0.1231(2) 0.6769(2) 0.0534(10) Uani 1 1 d . . .
H13 H 0.4074 0.1662 0.6991 0.064 Uiso 1 1 calc R . .
C14 C 0.3343(3) 0.0598(3) 0.71828(19) 0.0532(9) Uani 1 1 d . . .
H14 H 0.3671 0.0598 0.7691 0.064 Uiso 1 1 calc R . .
C15 C 0.2632(3) -0.0040(3) 0.6858(2) 0.0517(10) Uani 1 1 d . . .
H15 H 0.2481 -0.0484 0.7142 0.062 Uiso 1 1 calc R . .
C16 C 0.2142(3) -0.0030(2) 0.61178(19) 0.0444(8) Uani 1 1 d . . .
H16 H 0.1655 -0.0468 0.5897 0.053 Uiso 1 1 calc R . .
C21 C 0.2998(3) 0.0922(2) 0.40533(16) 0.0337(7) Uani 1 1 d . . .
C22 C 0.3949(3) 0.0412(2) 0.41656(18) 0.0428(8) Uani 1 1 d . . .
H22 H 0.3990 -0.0066 0.4457 0.051 Uiso 1 1 calc R . .
C23 C 0.4849(3) 0.0591(3) 0.38568(19) 0.0501(9) Uani 1 1 d . . .
H23 H 0.5501 0.0241 0.3948 0.060 Uiso 1 1 calc R . .
C24 C 0.4793(3) 0.1266(3) 0.3424(2) 0.0518(9) Uani 1 1 d . . .
H24 H 0.5400 0.1385 0.3211 0.062 Uiso 1 1 calc R . .
C25 C 0.3851(3) 0.1774(2) 0.3300(2) 0.0519(9) Uani 1 1 d . . .
H25 H 0.3807 0.2244 0.2999 0.062 Uiso 1 1 calc R . .
C26 C 0.2961(3) 0.1605(2) 0.36145(18) 0.0406(8) Uani 1 1 d . . .
H26 H 0.2318 0.1963 0.3526 0.049 Uiso 1 1 calc R . .
C31 C 0.0388(3) 0.16022(19) 0.42796(17) 0.0358(7) Uani 1 1 d . . .
C32 C 0.0179(3) 0.2097(2) 0.4817(2) 0.0474(9) Uani 1 1 d . . .
H32 H 0.0615 0.2022 0.5304 0.057 Uiso 1 1 calc R . .
C33 C -0.0665(4) 0.2706(3) 0.4654(2) 0.0671(12) Uani 1 1 d . . .
H33 H -0.0797 0.3042 0.5029 0.081 Uiso 1 1 calc R . .
C34 C -0.1302(4) 0.2821(3) 0.3957(3) 0.0677(12) Uani 1 1 d . . .
H34 H -0.1875 0.3236 0.3848 0.081 Uiso 1 1 calc R . .
C35 C -0.1110(3) 0.2335(3) 0.3416(2) 0.0576(10) Uani 1 1 d . . .
H35 H -0.1554 0.2412 0.2931 0.069 Uiso 1 1 calc R . .
C36 C -0.0270(3) 0.1731(2) 0.35744(19) 0.0471(8) Uani 1 1 d . . .
H36 H -0.0142 0.1400 0.3195 0.057 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn C11 2.137(3) . ?
Sn C21 2.139(3) . ?
Sn C1 2.149(3) . ?
Sn C31 2.151(3) . ?
C1 C2 1.530(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.532(7) 2 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C12 1.382(5) . ?
C11 C16 1.398(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.385(4) . ?
C21 C22 1.388(5) . ?
C22 C23 1.400(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.382(5) . ?
C31 C36 1.391(4) . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Sn C21 108.17(12) . . ?
C11 Sn C1 113.41(13) . . ?
C21 Sn C1 106.90(13) . . ?
C11 Sn C31 108.67(12) . . ?
C21 Sn C31 108.28(12) . . ?
C1 Sn C31 111.24(13) . . ?
C2 C1 Sn 109.5(2) . . ?
C2 C1 H1A 109.8 . . ?
Sn C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
Sn C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C1 113.7(3) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C3 113.1(3) . 2 ?
C2 C3 H3A 109.0 . . ?
C3 C3 H3A 109.0 2 . ?
C2 C3 H3B 109.0 . . ?
C3 C3 H3B 109.0 2 . ?
H3A C3 H3B 107.8 . . ?
C12 C11 C16 118.1(3) . . ?
C12 C11 Sn 120.1(2) . . ?
C16 C11 Sn 121.7(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 Sn 122.3(2) . . ?
C22 C21 Sn 120.0(2) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.1(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 Sn 120.4(2) . . ?
C36 C31 Sn 121.8(3) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Sn C1 C2 -166.0(2) . . . . ?
C21 Sn C1 C2 -46.9(3) . . . . ?
C31 Sn C1 C2 71.1(3) . . . . ?
Sn C1 C2 C3 -172.2(3) . . . . ?
C1 C2 C3 C3 -177.6(4) . . . 2 ?
C21 Sn C11 C12 46.3(3) . . . . ?
C1 Sn C11 C12 164.7(3) . . . . ?
C31 Sn C11 C12 -71.0(3) . . . . ?
C21 Sn C11 C16 -131.6(3) . . . . ?
C1 Sn C11 C16 -13.2(3) . . . . ?
C31 Sn C11 C16 111.0(3) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
Sn C11 C12 C13 -178.0(3) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
Sn C11 C16 C15 178.4(3) . . . . ?
C11 Sn C21 C26 -120.7(3) . . . . ?
C1 Sn C21 C26 116.9(3) . . . . ?
C31 Sn C21 C26 -3.1(3) . . . . ?
C11 Sn C21 C22 59.8(3) . . . . ?
C1 Sn C21 C22 -62.7(3) . . . . ?
C31 Sn C21 C22 177.4(3) . . . . ?
C26 C21 C22 C23 1.2(5) . . . . ?
Sn C21 C22 C23 -179.2(3) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
Sn C21 C26 C25 -179.9(3) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C11 Sn C31 C32 1.6(3) . . . . ?
C21 Sn C31 C32 -115.7(3) . . . . ?
C1 Sn C31 C32 127.1(3) . . . . ?
C11 Sn C31 C36 -176.0(3) . . . . ?
C21 Sn C31 C36 66.7(3) . . . . ?
C1 Sn C31 C36 -50.5(3) . . . . ?
C36 C31 C32 C33 -0.1(5) . . . . ?
Sn C31 C32 C33 -177.8(3) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C32 C33 C34 C35 0.0(7) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
Sn C31 C36 C35 177.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.077


# Attachment '7.CIF'

data_7
_database_code_depnum_ccdc_archive 'CCDC 713900'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H44 Sn2'
_chemical_formula_sum            'C43 H44 Sn2'
_chemical_formula_weight         798.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.89(3)
_cell_length_b                   7.650(10)
_cell_length_c                   31.334(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.06(5)
_cell_angle_gamma                90
_cell_volume                     7680(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      9.7

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ

_diffrn_standards_number         3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_%        -13.4
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -2 -8
2 0 -12
-1 -3 -5

_diffrn_reflns_number            6865
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_av_sigmaI/netI    0.126
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         25.0
_reflns_number_total             6738
_reflns_number_gt                1951
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6738
_refine_ls_number_parameters     119
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.297
_refine_ls_R_factor_gt           0.120
_refine_ls_wR_factor_ref         0.394
_refine_ls_wR_factor_gt          0.327
_refine_ls_goodness_of_fit_ref   1.69
_refine_ls_restrained_S_all      1.69
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.61031(4) -0.2428(2) 0.40967(4) 0.0921(6) Uani 1 1 d . . .
Sn2 Sn 0.61992(4) 0.76229(19) 0.64638(5) 0.0921(6) Uani 1 1 d . . .
C1 C 0.5694(8) -0.095(3) 0.4408(8) 0.153(10) Uiso 1 1 d D . .
H1A H 0.5514 -0.0239 0.4187 0.183 Uiso 1 1 calc R . .
H1B H 0.5517 -0.1764 0.4520 0.183 Uiso 1 1 calc R . .
C2 C 0.5902(7) 0.022(3) 0.4774(8) 0.160(11) Uiso 1 1 d D . .
H2A H 0.6091 0.1003 0.4673 0.192 Uiso 1 1 calc R . .
H2B H 0.6063 -0.0482 0.5011 0.192 Uiso 1 1 calc R . .
C3 C 0.5584(7) 0.126(3) 0.4939(8) 0.146(9) Uiso 1 1 d D . .
H3A H 0.5407 0.1915 0.4703 0.176 Uiso 1 1 calc R . .
H3B H 0.5409 0.0504 0.5072 0.176 Uiso 1 1 calc R . .
C4 C 0.5840(9) 0.245(3) 0.5271(9) 0.174(12) Uiso 1 1 d D . .
H4A H 0.5993 0.1755 0.5513 0.209 Uiso 1 1 calc R . .
H4B H 0.6042 0.3037 0.5139 0.209 Uiso 1 1 calc R . .
C5 C 0.5597(8) 0.382(4) 0.5451(9) 0.172(11) Uiso 1 1 d D . .
H5A H 0.5372 0.3311 0.5563 0.207 Uiso 1 1 calc R . .
H5B H 0.5487 0.4708 0.5236 0.207 Uiso 1 1 calc R . .
C6 C 0.5942(10) 0.451(4) 0.5813(11) 0.257(18) Uiso 1 1 d D . .
H6A H 0.5997 0.3705 0.6059 0.309 Uiso 1 1 calc R . .
H6B H 0.6196 0.4655 0.5709 0.309 Uiso 1 1 calc R . .
C7 C 0.5797(8) 0.621(4) 0.5944(9) 0.151(10) Uiso 1 1 d D . .
H7A H 0.5534 0.6015 0.6029 0.181 Uiso 1 1 calc R . .
H7B H 0.5738 0.6959 0.5688 0.181 Uiso 1 1 calc R . .
C11 C 0.6437(4) -0.0876(18) 0.3737(4) 0.085(6) Uiso 1 1 d G . .
C12 C 0.6831(5) -0.1430(15) 0.3704(4) 0.121(8) Uiso 1 1 d G . .
H12 H 0.6943 -0.2456 0.3842 0.145 Uiso 1 1 calc R . .
C13 C 0.7059(3) -0.045(2) 0.3466(5) 0.133(8) Uiso 1 1 d G . .
H13 H 0.7323 -0.0821 0.3444 0.159 Uiso 1 1 calc R . .
C14 C 0.6892(5) 0.108(2) 0.3260(4) 0.124(8) Uiso 1 1 d G . .
H14 H 0.7045 0.1738 0.3101 0.149 Uiso 1 1 calc R . .
C15 C 0.6498(5) 0.1636(15) 0.3293(4) 0.102(7) Uiso 1 1 d G . .
H15 H 0.6386 0.2662 0.3155 0.122 Uiso 1 1 calc R . .
C16 C 0.6270(3) 0.0657(19) 0.3531(5) 0.131(8) Uiso 1 1 d G . .
H16 H 0.6006 0.1028 0.3553 0.157 Uiso 1 1 calc R . .
C21 C 0.5728(4) -0.4250(16) 0.3668(4) 0.083(6) Uiso 1 1 d G . .
C22 C 0.5752(4) -0.4394(17) 0.3232(5) 0.098(6) Uiso 1 1 d G . .
H22 H 0.5927 -0.3657 0.3120 0.118 Uiso 1 1 calc R . .
C23 C 0.5514(5) -0.564(2) 0.2964(3) 0.137(9) Uiso 1 1 d G . .
H23 H 0.5530 -0.5738 0.2672 0.164 Uiso 1 1 calc R . .
C24 C 0.5252(4) -0.6743(16) 0.3131(5) 0.118(8) Uiso 1 1 d G . .
H24 H 0.5093 -0.7577 0.2952 0.142 Uiso 1 1 calc R . .
C25 C 0.5228(4) -0.6598(17) 0.3567(5) 0.128(8) Uiso 1 1 d G . .
H25 H 0.5053 -0.7336 0.3679 0.154 Uiso 1 1 calc R . .
C26 C 0.5466(4) -0.535(2) 0.3836(3) 0.111(7) Uiso 1 1 d G . .
H26 H 0.5450 -0.5255 0.4127 0.134 Uiso 1 1 calc R . .
C31 C 0.6548(5) -0.398(3) 0.4546(6) 0.124(8) Uiso 1 1 d G . .
C32 C 0.6556(5) -0.575(3) 0.4454(5) 0.157(10) Uiso 1 1 d G . .
H32 H 0.6376 -0.6206 0.4207 0.188 Uiso 1 1 calc R . .
C33 C 0.6834(7) -0.685(2) 0.4731(8) 0.206(14) Uiso 1 1 d G . .
H33 H 0.6840 -0.8033 0.4669 0.247 Uiso 1 1 calc R . .
C34 C 0.7104(6) -0.617(4) 0.5100(7) 0.181(12) Uiso 1 1 d G . .
H34 H 0.7290 -0.6898 0.5285 0.217 Uiso 1 1 calc R . .
C35 C 0.7096(6) -0.439(4) 0.5192(5) 0.251(17) Uiso 1 1 d G . .
H35 H 0.7276 -0.3936 0.5439 0.301 Uiso 1 1 calc R . .
C36 C 0.6817(8) -0.330(2) 0.4916(8) 0.236(17) Uiso 1 1 d G . .
H36 H 0.6812 -0.2108 0.4978 0.283 Uiso 1 1 calc R . .
C41 C 0.6663(4) 0.9212(19) 0.6282(5) 0.095(6) Uiso 1 1 d G . .
C42 C 0.6921(5) 0.8652(16) 0.6014(5) 0.132(8) Uiso 1 1 d G . .
H42 H 0.6891 0.7532 0.5896 0.158 Uiso 1 1 calc R . .
C43 C 0.7224(4) 0.977(2) 0.5923(4) 0.124(8) Uiso 1 1 d G . .
H43 H 0.7397 0.9393 0.5743 0.149 Uiso 1 1 calc R . .
C44 C 0.7269(4) 1.144(2) 0.6099(5) 0.132(8) Uiso 1 1 d G . .
H44 H 0.7471 1.2189 0.6037 0.159 Uiso 1 1 calc R . .
C45 C 0.7010(5) 1.2003(16) 0.6367(5) 0.144(10) Uiso 1 1 d G . .
H45 H 0.7040 1.3123 0.6485 0.173 Uiso 1 1 calc R . .
C46 C 0.6708(4) 1.089(2) 0.6459(4) 0.109(7) Uiso 1 1 d G . .
H46 H 0.6535 1.1262 0.6638 0.131 Uiso 1 1 calc R . .
C51 C 0.5809(4) 0.9339(16) 0.6727(5) 0.077(5) Uiso 1 1 d G . .
C52 C 0.5547(4) 1.0476(19) 0.6446(3) 0.111(7) Uiso 1 1 d G . .
H52 H 0.5538 1.0450 0.6147 0.133 Uiso 1 1 calc R . .
C53 C 0.5300(4) 1.1653(17) 0.6611(5) 0.118(8) Uiso 1 1 d G . .
H53 H 0.5125 1.2414 0.6423 0.141 Uiso 1 1 calc R . .
C54 C 0.5314(4) 1.1693(17) 0.7058(5) 0.124(8) Uiso 1 1 d G . .
H54 H 0.5149 1.2481 0.7169 0.149 Uiso 1 1 calc R . .
C55 C 0.5576(5) 1.056(2) 0.7339(4) 0.123(8) Uiso 1 1 d G . .
H55 H 0.5586 1.0583 0.7638 0.147 Uiso 1 1 calc R . .
C56 C 0.5824(4) 0.9379(17) 0.7174(4) 0.126(8) Uiso 1 1 d G . .
H56 H 0.5999 0.8618 0.7362 0.151 Uiso 1 1 calc R . .
C61 C 0.6536(4) 0.5982(17) 0.6989(4) 0.075(5) Uiso 1 1 d G . .
C62 C 0.6354(3) 0.4587(19) 0.7160(4) 0.103(7) Uiso 1 1 d G . .
H62 H 0.6076 0.4299 0.7043 0.124 Uiso 1 1 calc R . .
C63 C 0.6587(5) 0.3621(16) 0.7506(4) 0.111(7) Uiso 1 1 d G . .
H63 H 0.6465 0.2687 0.7621 0.133 Uiso 1 1 calc R . .
C64 C 0.7001(4) 0.405(2) 0.7681(4) 0.126(8) Uiso 1 1 d G . .
H64 H 0.7157 0.3406 0.7912 0.151 Uiso 1 1 calc R . .
C65 C 0.7183(3) 0.545(2) 0.7510(5) 0.132(9) Uiso 1 1 d G . .
H65 H 0.7461 0.5735 0.7626 0.159 Uiso 1 1 calc R . .
C66 C 0.6951(4) 0.6413(16) 0.7164(5) 0.119(8) Uiso 1 1 d G . .
H66 H 0.7072 0.7347 0.7049 0.143 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C11 2.109(11) . ?
Sn1 C21 2.126(10) . ?
Sn1 C31 2.143(15) . ?
Sn1 C1 2.15(2) . ?
Sn2 C41 2.126(11) . ?
Sn2 C51 2.128(10) . ?
Sn2 C61 2.164(10) . ?
Sn2 C7 2.14(3) . ?
C1 C2 1.493(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.495(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.496(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.497(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.479(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Sn1 C21 109.2(6) . . ?
C11 Sn1 C31 107.6(6) . . ?
C21 Sn1 C31 105.4(8) . . ?
C11 Sn1 C1 113.7(9) . . ?
C21 Sn1 C1 107.3(7) . . ?
C31 Sn1 C1 113.3(9) . . ?
C41 Sn2 C51 106.4(6) . . ?
C41 Sn2 C61 105.1(5) . . ?
C51 Sn2 C61 108.2(5) . . ?
C41 Sn2 C7 116.3(8) . . ?
C51 Sn2 C7 106.4(8) . . ?
C61 Sn2 C7 114.0(8) . . ?
C2 C1 Sn1 115.9(17) . . ?
C2 C1 H1A 108.3 . . ?
Sn1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Sn1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 110(2) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 103.8(19) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 115(2) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 C6 99(2) . . ?
C4 C5 H5A 112.0 . . ?
C6 C5 H5A 112.0 . . ?
C4 C5 H5B 112.0 . . ?
C6 C5 H5B 112.0 . . ?
H5A C5 H5B 109.7 . . ?
C7 C6 C5 106(2) . . ?
C7 C6 H6A 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 Sn2 118.2(18) . . ?
C6 C7 H7A 107.8 . . ?
Sn2 C7 H7A 107.8 . . ?
C6 C7 H7B 107.8 . . ?
Sn2 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 Sn1 118.4(9) . . ?
C16 C11 Sn1 121.6(9) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 Sn1 121.3(8) . . ?
C26 C21 Sn1 118.7(8) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 Sn1 116.4(15) . . ?
C36 C31 Sn1 123.6(15) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 Sn2 124.0(10) . . ?
C46 C41 Sn2 116.0(10) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 Sn2 118.8(9) . . ?
C56 C51 Sn2 121.2(9) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 Sn2 123.3(8) . . ?
C66 C61 Sn2 116.7(8) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Sn1 C1 C2 -68(2) . . . . ?
C21 Sn1 C1 C2 170.8(19) . . . . ?
C31 Sn1 C1 C2 55(2) . . . . ?
Sn1 C1 C2 C3 175.9(18) . . . . ?
C1 C2 C3 C4 -175(2) . . . . ?
C2 C3 C4 C5 173(3) . . . . ?
C3 C4 C5 C6 171(3) . . . . ?
C4 C5 C6 C7 163(3) . . . . ?
C5 C6 C7 Sn2 179(2) . . . . ?
C41 Sn2 C7 C6 84(3) . . . . ?
C51 Sn2 C7 C6 -157(2) . . . . ?
C61 Sn2 C7 C6 -38(3) . . . . ?
C21 Sn1 C11 C12 -91.1(7) . . . . ?
C31 Sn1 C11 C12 22.8(10) . . . . ?
C1 Sn1 C11 C12 149.2(9) . . . . ?
C21 Sn1 C11 C16 88.3(8) . . . . ?
C31 Sn1 C11 C16 -157.8(9) . . . . ?
C1 Sn1 C11 C16 -31.5(10) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
Sn1 C11 C12 C13 179.4(9) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
Sn1 C11 C16 C15 -179.3(9) . . . . ?
C11 Sn1 C21 C22 5.3(8) . . . . ?
C31 Sn1 C21 C22 -110.1(8) . . . . ?
C1 Sn1 C21 C22 128.9(10) . . . . ?
C11 Sn1 C21 C26 -177.0(7) . . . . ?
C31 Sn1 C21 C26 67.6(8) . . . . ?
C1 Sn1 C21 C26 -53.4(10) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
Sn1 C21 C22 C23 177.7(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
Sn1 C21 C26 C25 -177.7(8) . . . . ?
C11 Sn1 C31 C32 -108.2(10) . . . . ?
C21 Sn1 C31 C32 8.3(10) . . . . ?
C1 Sn1 C31 C32 125.3(11) . . . . ?
C11 Sn1 C31 C36 72.1(10) . . . . ?
C21 Sn1 C31 C36 -171.4(9) . . . . ?
C1 Sn1 C31 C36 -54.4(13) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
Sn1 C31 C32 C33 -179.8(11) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
Sn1 C31 C36 C35 179.7(12) . . . . ?
C51 Sn2 C41 C42 -165.6(7) . . . . ?
C61 Sn2 C41 C42 79.8(8) . . . . ?
C7 Sn2 C41 C42 -47.3(11) . . . . ?
C51 Sn2 C41 C46 16.1(9) . . . . ?
C61 Sn2 C41 C46 -98.5(8) . . . . ?
C7 Sn2 C41 C46 134.4(10) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
Sn2 C41 C42 C43 -178.2(10) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
Sn2 C41 C46 C45 178.3(9) . . . . ?
C41 Sn2 C51 C52 70.2(8) . . . . ?
C61 Sn2 C51 C52 -177.3(7) . . . . ?
C7 Sn2 C51 C52 -54.4(10) . . . . ?
C41 Sn2 C51 C56 -107.5(8) . . . . ?
C61 Sn2 C51 C56 5.0(9) . . . . ?
C7 Sn2 C51 C56 127.9(10) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
Sn2 C51 C52 C53 -177.8(8) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
Sn2 C51 C56 C55 177.7(9) . . . . ?
C41 Sn2 C61 C62 -171.0(8) . . . . ?
C51 Sn2 C61 C62 75.6(8) . . . . ?
C7 Sn2 C61 C62 -42.5(11) . . . . ?
C41 Sn2 C61 C66 10.8(8) . . . . ?
C51 Sn2 C61 C66 -102.6(7) . . . . ?
C7 Sn2 C61 C66 139.3(9) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
Sn2 C61 C62 C63 -178.2(9) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
Sn2 C61 C66 C65 178.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.78
# 1.04 A from H6a
_refine_diff_density_min         -1.43
# 1.07 A from H46
_refine_diff_density_rms         0.273

_vrf_ABSTM02_7                   
;
PROBLEM: The ratio of Tmax/Tmin expected RT(exp) is > 1.30
RESPONSE:
Attempts to make a correction for absorption effects by either the
application of an
empirical correction (DIFABS) or based on measurement (psi-scans)
resulted in a higher value of R~int~ and R.
;
_vrf_PLAT026_7                   
;
PROBLEM: Ratio Observed / Unique Reflections too Low .... 29 Perc.
RESPONSE:
The crystals were extremely fragile, shattered easily and
diffracted poorly.
It was not possible to collect data at a reduced temperature, so as to
increase the number of observed data, as each crystal shattered.
;
_vrf_PLAT201_7                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 43
RESPONSE:
The data/parameter would have been far too low if anisotropic displacement
parameters had been introduced for the carbon atoms.
The aromatic rings were refined as regular hexagons.
The methylene-carbon atoms were refined with the distance constraint, C-C
= 1.50 +/- 0.01 \%A.
When treated anisotropically, many of the carbon atoms had non-positive
definite values.
;
_vrf_PLAT241_7                   
;
PROBLEM: Check High Ueq as Compared to Neighbors for C6
RESPONSE:
This atom along with many others were not modelled ideally owing to the
poor quality of the data.
;
# end Validation Reply Form

# Attachment '8.CIF'

data_8
_database_code_depnum_ccdc_archive 'CCDC 713901'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H46 Sn2'
_chemical_formula_sum            'C44 H46 Sn2'
_chemical_formula_weight         812.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.356(3)
_cell_length_b                   7.707(3)
_cell_length_c                   17.147(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.47(2)
_cell_angle_gamma                90
_cell_volume                     1880.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      7.3
_cell_measurement_theta_max      9.6

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_process_details   
;
DIFABS (Walker & Stuart, 1983)
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ

_diffrn_standards_number         3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_%        1.4
_diffrn_reflns_number            4803
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.0
_diffrn_reflns_theta_max         27.5
_reflns_number_total             4304
_reflns_number_gt                3028
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0295P)²+1.2678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4304
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.027
_refine_ls_wR_factor_ref         0.076
_refine_ls_wR_factor_gt          0.066
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.238667(15) 0.34701(3) 0.911927(13) 0.03332(7) Uani 1 1 d . . .
C1 C 0.3325(2) 0.5116(5) 0.9852(2) 0.0433(8) Uani 1 1 d . . .
H1A H 0.3003 0.5493 1.0300 0.052 Uiso 1 1 calc R . .
H1B H 0.3874 0.4411 1.0071 0.052 Uiso 1 1 calc R . .
C2 C 0.3688(3) 0.6717(5) 0.9483(2) 0.0487(9) Uani 1 1 d . . .
H2A H 0.3147 0.7400 0.9230 0.058 Uiso 1 1 calc R . .
H2B H 0.4066 0.6359 0.9067 0.058 Uiso 1 1 calc R . .
C3 C 0.4287(3) 0.7865(5) 1.0074(2) 0.0444(8) Uani 1 1 d . . .
H3A H 0.3896 0.8282 1.0470 0.053 Uiso 1 1 calc R . .
H3B H 0.4803 0.7157 1.0352 0.053 Uiso 1 1 calc R . .
C4 C 0.4709(3) 0.9419(5) 0.9705(2) 0.0478(9) Uani 1 1 d . . .
H4A H 0.4194 1.0115 0.9418 0.057 Uiso 1 1 calc R . .
H4B H 0.5110 0.9001 0.9316 0.057 Uiso 1 1 calc R . .
C11 C 0.3039(2) 0.2304(5) 0.81933(19) 0.0379(7) Uani 1 1 d . . .
C12 C 0.3800(3) 0.3047(6) 0.7899(2) 0.0543(10) Uani 1 1 d . . .
H12 H 0.4021 0.4152 0.8086 0.065 Uiso 1 1 calc R . .
C13 C 0.4247(3) 0.2193(7) 0.7331(3) 0.0676(13) Uani 1 1 d . . .
H13 H 0.4771 0.2719 0.7139 0.081 Uiso 1 1 calc R . .
C14 C 0.3939(3) 0.0623(6) 0.7051(2) 0.0598(11) Uani 1 1 d . . .
H14 H 0.4248 0.0051 0.6666 0.072 Uiso 1 1 calc R . .
C15 C 0.3183(3) -0.0140(6) 0.7324(3) 0.0630(11) Uani 1 1 d . . .
H15 H 0.2963 -0.1240 0.7129 0.076 Uiso 1 1 calc R . .
C16 C 0.2740(3) 0.0704(5) 0.7887(2) 0.0521(9) Uani 1 1 d . . .
H16 H 0.2214 0.0167 0.8070 0.063 Uiso 1 1 calc R . .
C21 C 0.1996(2) 0.1438(4) 0.98515(19) 0.0370(7) Uani 1 1 d . . .
C22 C 0.2432(3) 0.1284(5) 1.0623(2) 0.0463(8) Uani 1 1 d . . .
H22 H 0.2890 0.2116 1.0822 0.056 Uiso 1 1 calc R . .
C23 C 0.2211(3) -0.0054(6) 1.1106(2) 0.0576(11) Uani 1 1 d . . .
H23 H 0.2520 -0.0133 1.1629 0.069 Uiso 1 1 calc R . .
C24 C 0.1553(3) -0.1262(5) 1.0832(3) 0.0604(11) Uani 1 1 d . . .
H24 H 0.1405 -0.2183 1.1163 0.072 Uiso 1 1 calc R . .
C25 C 0.1103(3) -0.1136(5) 1.0070(3) 0.0589(11) Uani 1 1 d . . .
H25 H 0.0644 -0.1973 0.9878 0.071 Uiso 1 1 calc R . .
C26 C 0.1318(3) 0.0206(5) 0.9587(2) 0.0482(9) Uani 1 1 d . . .
H26 H 0.0999 0.0287 0.9067 0.058 Uiso 1 1 calc R . .
C31 C 0.1159(2) 0.4934(4) 0.86691(18) 0.0345(7) Uani 1 1 d . . .
C32 C 0.1179(3) 0.6178(5) 0.8089(2) 0.0452(8) Uani 1 1 d . . .
H32 H 0.1736 0.6338 0.7853 0.054 Uiso 1 1 calc R . .
C33 C 0.0396(3) 0.7197(6) 0.7848(2) 0.0566(10) Uani 1 1 d . . .
H33 H 0.0423 0.8042 0.7448 0.068 Uiso 1 1 calc R . .
C34 C -0.0415(3) 0.6993(5) 0.8182(2) 0.0517(10) Uani 1 1 d . . .
H34 H -0.0948 0.7700 0.8020 0.062 Uiso 1 1 calc R . .
C35 C -0.0449(2) 0.5758(5) 0.8751(2) 0.0461(9) Uani 1 1 d . . .
H35 H -0.1012 0.5599 0.8979 0.055 Uiso 1 1 calc R . .
C36 C 0.0330(2) 0.4733(5) 0.9001(2) 0.0387(7) Uani 1 1 d . . .
H36 H 0.0296 0.3890 0.9401 0.046 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn C21 2.128(3) . ?
Sn C1 2.136(3) . ?
Sn C11 2.143(3) . ?
Sn C31 2.149(3) . ?
C1 C2 1.509(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.524(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4 1.518(7) 3_677 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C12 1.385(5) . ?
C11 C16 1.387(5) . ?
C12 C13 1.399(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.354(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.393(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.385(5) . ?
C31 C36 1.393(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Sn C1 106.54(13) . . ?
C21 Sn C11 107.63(13) . . ?
C1 Sn C11 112.45(14) . . ?
C21 Sn C31 109.35(12) . . ?
C1 Sn C31 108.93(13) . . ?
C11 Sn C31 111.76(12) . . ?
C2 C1 Sn 117.7(2) . . ?
C2 C1 H1A 107.9 . . ?
Sn C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
Sn C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 C3 113.0(3) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 113.7(3) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C4 113.7(4) . 3_677 ?
C3 C4 H4A 108.8 . . ?
C4 C4 H4A 108.8 3_677 . ?
C3 C4 H4B 108.8 . . ?
C4 C4 H4B 108.8 3_677 . ?
H4A C4 H4B 107.7 . . ?
C12 C11 C16 116.7(3) . . ?
C12 C11 Sn 122.5(3) . . ?
C16 C11 Sn 120.7(3) . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 122.3(4) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
C26 C21 C22 117.4(3) . . ?
C26 C21 Sn 122.4(3) . . ?
C22 C21 Sn 120.2(3) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C31 C36 118.0(3) . . ?
C32 C31 Sn 121.9(2) . . ?
C36 C31 Sn 119.9(2) . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Sn C1 C2 -177.9(3) . . . . ?
C11 Sn C1 C2 64.5(3) . . . . ?
C31 Sn C1 C2 -60.0(3) . . . . ?
Sn C1 C2 C3 175.4(3) . . . . ?
C1 C2 C3 C4 176.3(3) . . . . ?
C2 C3 C4 C4 179.0(4) . . . 3_677 ?
C21 Sn C11 C12 -142.5(3) . . . . ?
C1 Sn C11 C12 -25.4(3) . . . . ?
C31 Sn C11 C12 97.4(3) . . . . ?
C21 Sn C11 C16 34.2(3) . . . . ?
C1 Sn C11 C16 151.2(3) . . . . ?
C31 Sn C11 C16 -85.9(3) . . . . ?
C16 C11 C12 C13 -1.0(6) . . . . ?
Sn C11 C12 C13 175.7(3) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C15 0.1(7) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C11 -0.4(7) . . . . ?
C12 C11 C16 C15 1.0(6) . . . . ?
Sn C11 C16 C15 -175.8(3) . . . . ?
C1 Sn C21 C26 173.8(3) . . . . ?
C11 Sn C21 C26 -65.3(3) . . . . ?
C31 Sn C21 C26 56.3(3) . . . . ?
C1 Sn C21 C22 -7.2(3) . . . . ?
C11 Sn C21 C22 113.6(3) . . . . ?
C31 Sn C21 C22 -124.8(3) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?
Sn C21 C22 C23 -178.1(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C22 C21 C26 C25 -1.2(6) . . . . ?
Sn C21 C26 C25 177.8(3) . . . . ?
C21 Sn C31 C32 -170.6(3) . . . . ?
C1 Sn C31 C32 73.3(3) . . . . ?
C11 Sn C31 C32 -51.6(3) . . . . ?
C21 Sn C31 C36 14.0(3) . . . . ?
C1 Sn C31 C36 -102.0(3) . . . . ?
C11 Sn C31 C36 133.1(3) . . . . ?
C36 C31 C32 C33 0.2(5) . . . . ?
Sn C31 C32 C33 -175.3(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
Sn C31 C36 C35 175.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.86
_refine_diff_density_rms         0.078


