data_snph3-ruzic-sort-10 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C34 H40 O2 Sn' 
_chemical_formula_sum 
 'C34 H40 O2 Sn' 
_chemical_formula_weight          599.35 
_chemical_compound_source         'synthesized by the authors'
 
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' 
 'O'  'O'   0.0106   0.0060 
 '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            orthorhombic 
_symmetry_space_group_name_H-M    'P b c a' 
_symmetry_space_group_name_Hall   '-P 2ac 2ab'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 '-x-1/2, y-1/2, z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    19.94500(10) 
_cell_length_b                    9.5970(2) 
_cell_length_c                    31.1680(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      5965.93(14) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     97506 
_cell_measurement_theta_min       1 
_cell_measurement_theta_max       27.5 
 
_exptl_crystal_description        bar 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.335 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2480 
_exptl_absorpt_coefficient_mu     0.884 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.871 
_exptl_absorpt_correction_T_max   0.916 
_exptl_absorpt_process_details    '(SORTAV; Blessing 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   'horizonally mounted graphite crystal' 
_diffrn_measurement_device_type   'Nonius KappaCCD' 
_diffrn_measurement_device  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method        'φ and ω scans to fill the Ewald sphere' 
_diffrn_detector_area_resol_mean  9 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             83228 
_diffrn_reflns_av_R_equivalents   0.0740 
_diffrn_reflns_av_sigmaI/netI     0.0413 
_diffrn_reflns_limit_h_min        -25 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -40 
_diffrn_reflns_limit_l_max        40 
_diffrn_reflns_theta_min          3.22 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              6826 
_reflns_number_gt                 4795 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection         
 'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement        'COLLECT and DENZO' 
_computing_data_reduction         'COLLECT and DENZO' 
_computing_structure_solution     'SIR92 (Altomare et al., 1994)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.0420P)²+1.9339P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6826 
_refine_ls_number_parameters      340 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0618 
_refine_ls_R_factor_gt            0.0337 
_refine_ls_wR_factor_ref          0.0847 
_refine_ls_wR_factor_gt           0.0748 
_refine_ls_goodness_of_fit_ref    1.034 
_refine_ls_restrained_S_all       1.034 
_refine_ls_shift/su_max           0.002 
_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 -0.023949(8) 0.388245(17) 0.141364(5) 0.02167(7) Uani 1 1 d . . . 
C11 C 0.01875(12) 0.2690(3) 0.08912(7) 0.0222(5) Uani 1 1 d . . . 
C12 C 0.07589(12) 0.1845(2) 0.09359(7) 0.0227(5) Uani 1 1 d . . . 
C13 C 0.10212(13) 0.1153(3) 0.05829(8) 0.0270(6) Uani 1 1 d . . . 
H13 H 0.1401 0.0599 0.0613 0.032 Uiso 1 1 calc R . . 
C14 C 0.07176(14) 0.1286(3) 0.01850(8) 0.0333(6) Uani 1 1 d . . . 
H14 H 0.0896 0.0824 -0.0051 0.040 Uiso 1 1 calc R . . 
C15 C 0.01535(14) 0.2096(3) 0.01367(8) 0.0337(7) Uani 1 1 d . . . 
H15 H -0.0050 0.2167 -0.0131 0.040 Uiso 1 1 calc R . . 
C16 C -0.01154(12) 0.2808(3) 0.04851(8) 0.0262(6) Uani 1 1 d . . . 
C17 C 0.10710(13) 0.1622(3) 0.13718(7) 0.0300(6) Uani 1 1 d . . . 
H17A H 0.1174 0.2515 0.1502 0.036 Uiso 1 1 calc R . . 
H17B H 0.0758 0.1134 0.1557 0.036 Uiso 1 1 calc R . . 
C18 C 0.19259(14) 0.0154(3) 0.17070(8) 0.0325(6) Uani 1 1 d . . . 
C19 C 0.19656(17) 0.1153(3) 0.20842(9) 0.0436(8) Uani 1 1 d . . . 
H19A H 0.2224 0.1956 0.2004 0.065 Uiso 1 1 calc R . . 
H19B H 0.2176 0.0696 0.2323 0.065 Uiso 1 1 calc R . . 
H19C H 0.1522 0.1440 0.2164 0.065 Uiso 1 1 calc R . . 
C110 C 0.14982(16) -0.1106(3) 0.18166(10) 0.0429(7) Uani 1 1 d . . . 
H11A H 0.1052 -0.0807 0.1886 0.064 Uiso 1 1 calc R . . 
H11B H 0.1689 -0.1583 0.2058 0.064 Uiso 1 1 calc R . . 
H11C H 0.1484 -0.1725 0.1575 0.064 Uiso 1 1 calc R . . 
C111 C 0.26209(15) -0.0277(4) 0.15666(10) 0.0501(8) Uani 1 1 d . . . 
H11O H 0.2587 -0.0953 0.1341 0.075 Uiso 1 1 calc R . . 
H11P H 0.2856 -0.0677 0.1805 0.075 Uiso 1 1 calc R . . 
H11Q H 0.2861 0.0524 0.1465 0.075 Uiso 1 1 calc R . . 
C112 C -0.07280(13) 0.3705(3) 0.04050(8) 0.0299(6) Uani 1 1 d . . . 
H11D H -0.0971 0.3849 0.0671 0.036 Uiso 1 1 calc R . . 
H11E H -0.0594 0.4607 0.0294 0.036 Uiso 1 1 calc R . . 
C113 C -0.17180(14) 0.3754(3) -0.00565(9) 0.0366(7) Uani 1 1 d . . . 
C114 C -0.22162(18) 0.4007(5) 0.02953(11) 0.0729(12) Uani 1 1 d . . . 
H11F H -0.2307 0.3147 0.0442 0.109 Uiso 1 1 calc R . . 
H11G H -0.2624 0.4364 0.0175 0.109 Uiso 1 1 calc R . . 
H11H H -0.2036 0.4671 0.0495 0.109 Uiso 1 1 calc R . . 
C115 C -0.15058(17) 0.5086(4) -0.02774(11) 0.0576(9) Uani 1 1 d . . . 
H11I H -0.1386 0.5769 -0.0066 0.086 Uiso 1 1 calc R . . 
H11J H -0.1870 0.5433 -0.0448 0.086 Uiso 1 1 calc R . . 
H11K H -0.1127 0.4903 -0.0459 0.086 Uiso 1 1 calc R . . 
C116 C -0.19917(17) 0.2772(4) -0.04009(11) 0.0657(10) Uani 1 1 d . . . 
H11L H -0.1649 0.2593 -0.0610 0.099 Uiso 1 1 calc R . . 
H11M H -0.2371 0.3197 -0.0539 0.099 Uiso 1 1 calc R . . 
H11N H -0.2127 0.1911 -0.0270 0.099 Uiso 1 1 calc R . . 
C21 C 0.02893(12) 0.3950(3) 0.20166(8) 0.0246(5) Uani 1 1 d . . . 
C22 C 0.07437(13) 0.4996(3) 0.21117(7) 0.0288(6) Uani 1 1 d . . . 
H22 H 0.0840 0.5669 0.1906 0.035 Uiso 1 1 calc R . . 
C23 C 0.10592(14) 0.5056(3) 0.25094(8) 0.0358(7) Uani 1 1 d . . . 
H23 H 0.1368 0.5758 0.2566 0.043 Uiso 1 1 calc R . . 
C24 C 0.09159(15) 0.4085(3) 0.28189(8) 0.0393(7) Uani 1 1 d . . . 
H24 H 0.1124 0.4127 0.3086 0.047 Uiso 1 1 calc R . . 
C25 C 0.04596(16) 0.3045(4) 0.27303(9) 0.0482(8) Uani 1 1 d . . . 
H25 H 0.0359 0.2385 0.2939 0.058 Uiso 1 1 calc R . . 
C26 C 0.01519(15) 0.2972(3) 0.23360(8) 0.0406(7) Uani 1 1 d . . . 
H26 H -0.0152 0.2259 0.2281 0.049 Uiso 1 1 calc R . . 
C31 C -0.03294(13) 0.6010(2) 0.12061(7) 0.0235(5) Uani 1 1 d . . . 
C32 C 0.02405(13) 0.6809(3) 0.11349(7) 0.0274(6) Uani 1 1 d . . . 
H32 H 0.0661 0.6405 0.1168 0.033 Uiso 1 1 calc R . . 
C33 C 0.01943(15) 0.8191(3) 0.10156(8) 0.0327(6) Uani 1 1 d . . . 
H33 H 0.0582 0.8711 0.0970 0.039 Uiso 1 1 calc R . . 
C34 C -0.04258(17) 0.8799(3) 0.09634(8) 0.0368(7) Uani 1 1 d . . . 
H34 H -0.0457 0.9731 0.0884 0.044 Uiso 1 1 calc R . . 
C35 C -0.09989(15) 0.8031(3) 0.10279(8) 0.0370(7) Uani 1 1 d . . . 
H35 H -0.1417 0.8438 0.0989 0.044 Uiso 1 1 calc R . . 
C36 C -0.09505(14) 0.6641(3) 0.11522(8) 0.0308(6) Uani 1 1 d . . . 
H36 H -0.1339 0.6129 0.1200 0.037 Uiso 1 1 calc R . . 
C41 C -0.12198(12) 0.3097(2) 0.15648(7) 0.0245(5) Uani 1 1 d . . . 
C42 C -0.15856(13) 0.3691(3) 0.18987(8) 0.0287(6) Uani 1 1 d . . . 
H42 H -0.1401 0.4419 0.2056 0.034 Uiso 1 1 calc R . . 
C43 C -0.22209(13) 0.3211(3) 0.19987(8) 0.0331(6) Uani 1 1 d . . . 
H43 H -0.2462 0.3628 0.2220 0.040 Uiso 1 1 calc R . . 
C44 C -0.24983(14) 0.2125(3) 0.17746(8) 0.0353(6) Uani 1 1 d . . . 
H44 H -0.2924 0.1800 0.1845 0.042 Uiso 1 1 calc R . . 
C45 C -0.21434(15) 0.1519(3) 0.14448(9) 0.0392(7) Uani 1 1 d . . . 
H45 H -0.2329 0.0779 0.1293 0.047 Uiso 1 1 calc R . . 
C46 C -0.15114(14) 0.2008(3) 0.13390(8) 0.0345(7) Uani 1 1 d . . . 
H46 H -0.1279 0.1600 0.1113 0.041 Uiso 1 1 calc R . . 
O1 O 0.16630(10) 0.0834(2) 0.13282(5) 0.0357(5) Uani 1 1 d . . . 
O2 O -0.11397(9) 0.30120(18) 0.01037(5) 0.0348(4) Uani 1 1 d . . . 
 
 
_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 C41 2.148(2) . ? 
Sn1 C31 2.150(2) . ? 
Sn1 C21 2.156(2) . ? 
Sn1 C11 2.165(2) . ? 
C11 C12 1.406(3) . ? 
C11 C16 1.407(3) . ? 
C12 C13 1.388(3) . ? 
C12 C17 1.510(3) . ? 
C13 C14 1.386(3) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.376(4) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.391(4) . ? 
C15 H15 0.9300 . ? 
C16 C112 1.515(3) . ? 
C17 O1 1.409(3) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 O1 1.447(3) . ? 
C18 C111 1.511(4) . ? 
C18 C110 1.519(4) . ? 
C18 C19 1.520(4) . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C110 H11A 0.9600 . ? 
C110 H11B 0.9600 . ? 
C110 H11C 0.9600 . ? 
C111 H11O 0.9600 . ? 
C111 H11P 0.9600 . ? 
C111 H11Q 0.9600 . ? 
C112 O2 1.414(3) . ? 
C112 H11D 0.9700 . ? 
C112 H11E 0.9700 . ? 
C113 O2 1.445(3) . ? 
C113 C114 1.500(4) . ? 
C113 C115 1.512(4) . ? 
C113 C116 1.529(4) . ? 
C114 H11F 0.9600 . ? 
C114 H11G 0.9600 . ? 
C114 H11H 0.9600 . ? 
C115 H11I 0.9600 . ? 
C115 H11J 0.9600 . ? 
C115 H11K 0.9600 . ? 
C116 H11L 0.9600 . ? 
C116 H11M 0.9600 . ? 
C116 H11N 0.9600 . ? 
C21 C22 1.384(3) . ? 
C21 C26 1.396(4) . ? 
C22 C23 1.392(3) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.372(4) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.379(4) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.375(4) . ? 
C25 H25 0.9300 . ? 
C26 H26 0.9300 . ? 
C31 C32 1.389(3) . ? 
C31 C36 1.389(4) . ? 
C32 C33 1.380(4) . ? 
C32 H32 0.9300 . ? 
C33 C34 1.377(4) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.375(4) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.392(4) . ? 
C35 H35 0.9300 . ? 
C36 H36 0.9300 . ? 
C41 C46 1.388(4) . ? 
C41 C42 1.393(3) . ? 
C42 C43 1.384(4) . ? 
C42 H42 0.9300 . ? 
C43 C44 1.371(4) . ? 
C43 H43 0.9300 . ? 
C44 C45 1.377(4) . ? 
C44 H44 0.9300 . ? 
C45 C46 1.385(4) . ? 
C45 H45 0.9300 . ? 
C46 H46 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 
C41 Sn1 C31 108.86(9) . . ? 
C41 Sn1 C21 105.35(9) . . ? 
C31 Sn1 C21 105.93(9) . . ? 
C41 Sn1 C11 109.74(9) . . ? 
C31 Sn1 C11 107.98(9) . . ? 
C21 Sn1 C11 118.63(9) . . ? 
C12 C11 C16 118.9(2) . . ? 
C12 C11 Sn1 123.32(16) . . ? 
C16 C11 Sn1 117.72(17) . . ? 
C13 C12 C11 120.2(2) . . ? 
C13 C12 C17 119.3(2) . . ? 
C11 C12 C17 120.4(2) . . ? 
C14 C13 C12 120.0(2) . . ? 
C14 C13 H13 120.0 . . ? 
C12 C13 H13 120.0 . . ? 
C15 C14 C13 120.5(2) . . ? 
C15 C14 H14 119.8 . . ? 
C13 C14 H14 119.8 . . ? 
C14 C15 C16 120.5(2) . . ? 
C14 C15 H15 119.7 . . ? 
C16 C15 H15 119.7 . . ? 
C15 C16 C11 119.8(2) . . ? 
C15 C16 C112 117.5(2) . . ? 
C11 C16 C112 122.7(2) . . ? 
O1 C17 C12 109.57(19) . . ? 
O1 C17 H17A 109.8 . . ? 
C12 C17 H17A 109.8 . . ? 
O1 C17 H17B 109.8 . . ? 
C12 C17 H17B 109.8 . . ? 
H17A C17 H17B 108.2 . . ? 
O1 C18 C111 102.7(2) . . ? 
O1 C18 C110 109.8(2) . . ? 
C111 C18 C110 111.2(2) . . ? 
O1 C18 C19 111.4(2) . . ? 
C111 C18 C19 110.4(2) . . ? 
C110 C18 C19 111.0(2) . . ? 
C18 C19 H19A 109.5 . . ? 
C18 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C18 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C18 C110 H11A 109.5 . . ? 
C18 C110 H11B 109.5 . . ? 
H11A C110 H11B 109.5 . . ? 
C18 C110 H11C 109.5 . . ? 
H11A C110 H11C 109.5 . . ? 
H11B C110 H11C 109.5 . . ? 
C18 C111 H11O 109.5 . . ? 
C18 C111 H11P 109.5 . . ? 
H11O C111 H11P 109.5 . . ? 
C18 C111 H11Q 109.5 . . ? 
H11O C111 H11Q 109.5 . . ? 
H11P C111 H11Q 109.5 . . ? 
O2 C112 C16 108.1(2) . . ? 
O2 C112 H11D 110.1 . . ? 
C16 C112 H11D 110.1 . . ? 
O2 C112 H11E 110.1 . . ? 
C16 C112 H11E 110.1 . . ? 
H11D C112 H11E 108.4 . . ? 
O2 C113 C114 110.9(2) . . ? 
O2 C113 C115 110.5(2) . . ? 
C114 C113 C115 112.4(3) . . ? 
O2 C113 C116 102.9(2) . . ? 
C114 C113 C116 112.1(3) . . ? 
C115 C113 C116 107.5(3) . . ? 
C113 C114 H11F 109.5 . . ? 
C113 C114 H11G 109.5 . . ? 
H11F C114 H11G 109.5 . . ? 
C113 C114 H11H 109.5 . . ? 
H11F C114 H11H 109.5 . . ? 
H11G C114 H11H 109.5 . . ? 
C113 C115 H11I 109.5 . . ? 
C113 C115 H11J 109.5 . . ? 
H11I C115 H11J 109.5 . . ? 
C113 C115 H11K 109.5 . . ? 
H11I C115 H11K 109.5 . . ? 
H11J C115 H11K 109.5 . . ? 
C113 C116 H11L 109.5 . . ? 
C113 C116 H11M 109.5 . . ? 
H11L C116 H11M 109.5 . . ? 
C113 C116 H11N 109.5 . . ? 
H11L C116 H11N 109.5 . . ? 
H11M C116 H11N 109.5 . . ? 
C22 C21 C26 117.6(2) . . ? 
C22 C21 Sn1 121.93(17) . . ? 
C26 C21 Sn1 120.35(19) . . ? 
C21 C22 C23 121.2(2) . . ? 
C21 C22 H22 119.4 . . ? 
C23 C22 H22 119.4 . . ? 
C24 C23 C22 120.2(3) . . ? 
C24 C23 H23 119.9 . . ? 
C22 C23 H23 119.9 . . ? 
C23 C24 C25 119.3(2) . . ? 
C23 C24 H24 120.4 . . ? 
C25 C24 H24 120.4 . . ? 
C26 C25 C24 120.7(3) . . ? 
C26 C25 H25 119.7 . . ? 
C24 C25 H25 119.7 . . ? 
C25 C26 C21 121.0(3) . . ? 
C25 C26 H26 119.5 . . ? 
C21 C26 H26 119.5 . . ? 
C32 C31 C36 118.0(2) . . ? 
C32 C31 Sn1 120.26(18) . . ? 
C36 C31 Sn1 121.67(19) . . ? 
C33 C32 C31 121.2(3) . . ? 
C33 C32 H32 119.4 . . ? 
C31 C32 H32 119.4 . . ? 
C34 C33 C32 119.9(3) . . ? 
C34 C33 H33 120.0 . . ? 
C32 C33 H33 120.0 . . ? 
C35 C34 C33 120.1(3) . . ? 
C35 C34 H34 119.9 . . ? 
C33 C34 H34 119.9 . . ? 
C34 C35 C36 119.8(3) . . ? 
C34 C35 H35 120.1 . . ? 
C36 C35 H35 120.1 . . ? 
C31 C36 C35 120.9(3) . . ? 
C31 C36 H36 119.6 . . ? 
C35 C36 H36 119.6 . . ? 
C46 C41 C42 117.9(2) . . ? 
C46 C41 Sn1 122.30(18) . . ? 
C42 C41 Sn1 119.81(18) . . ? 
C43 C42 C41 120.8(2) . . ? 
C43 C42 H42 119.6 . . ? 
C41 C42 H42 119.6 . . ? 
C44 C43 C42 120.5(2) . . ? 
C44 C43 H43 119.7 . . ? 
C42 C43 H43 119.7 . . ? 
C43 C44 C45 119.6(3) . . ? 
C43 C44 H44 120.2 . . ? 
C45 C44 H44 120.2 . . ? 
C44 C45 C46 120.2(3) . . ? 
C44 C45 H45 119.9 . . ? 
C46 C45 H45 119.9 . . ? 
C45 C46 C41 121.1(2) . . ? 
C45 C46 H46 119.5 . . ? 
C41 C46 H46 119.5 . . ? 
C17 O1 C18 117.84(19) . . ? 
C112 O2 C113 117.5(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.166 
_refine_diff_density_min   -0.674 
_refine_diff_density_rms    0.081 
