Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

loop_
_publ_author_name
'Jens Beckmann'
'D. Dakternieks'
'Andrew Duthie'
'Cassandra Mitchell'

_publ_contact_author_name        'Dr Jens Beckmann'
_publ_contact_author_address     
;
Centre for Chiral and Molecular Structure
Deakin University
Waurn Ponds Campus
Geelong
Victoria
3217
AUSTRALIA
;

_publ_contact_author_email       BECKMANN@DEAKIN.EDU.AU

_publ_section_title              
;
Diorganotin Dications Stabilized by Neutral Ligands
in the Solid-State: [R2Sn(H2O)2(OPPh3)2](O3SCF3)2 (R = Me, Bu)
;

data_compoundone
_database_code_CSD               207870

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 F6 O10 P2 S2 Sn'
_chemical_formula_weight         1039.47

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 '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 '

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

_cell_length_a                   13.3965(7)
_cell_length_b                   13.6189(7)
_cell_length_c                   14.0117(7)
_cell_angle_alpha                64.9720(10)
_cell_angle_beta                 89.6460(10)
_cell_angle_gamma                82.3290(10)
_cell_volume                     2292.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7568
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.13
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   (SADABS,Bruker,2000)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17842
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.53
_reflns_number_total             9991
_reflns_number_gt                8232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0588P)^2^+1.0179P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       '< 0.0001'
_refine_ls_number_reflns         9991
_refine_ls_number_parameters     629
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.1187(3) 0.9628(4) -0.0824(3) 0.0619(9) Uani 1 1 d D . .
C2 C 0.4562(3) 1.6057(3) 0.0702(3) 0.0512(7) Uani 1 1 d D . .
C3 C 0.2686(4) 0.4110(5) 0.7226(5) 0.0998(15) Uani 1 1 d . . .
C4 C 0.141(2) 0.502(2) 0.297(2) 0.201(13) Uani 0.50 1 d P A 1
C4' C 0.0851(11) 0.5092(8) 0.2622(18) 0.146(10) Uani 0.50 1 d P A -1
C10 C 0.1861(2) 1.0459(2) 0.2534(2) 0.0450(6) Uani 1 1 d . . .
C11 C 0.2444(3) 1.0310(3) 0.3417(3) 0.0573(8) Uani 1 1 d . . .
H11 H 0.2628 0.9610 0.3950 0.069 Uiso 1 1 calc R . .
C12 C 0.2750(3) 1.1207(3) 0.3504(3) 0.0649(9) Uani 1 1 d . . .
H12 H 0.3134 1.1108 0.4096 0.078 Uiso 1 1 calc R . .
C13 C 0.2482(3) 1.2240(3) 0.2709(3) 0.0665(9) Uani 1 1 d . . .
H13 H 0.2684 1.2841 0.2766 0.080 Uiso 1 1 calc R . .
C14 C 0.1916(3) 1.2387(3) 0.1828(3) 0.0666(9) Uani 1 1 d . . .
H14 H 0.1741 1.3087 0.1291 0.080 Uiso 1 1 calc R . .
C15 C 0.1608(2) 1.1499(3) 0.1741(3) 0.0577(8) Uani 1 1 d . . .
H15 H 0.1228 1.1604 0.1144 0.069 Uiso 1 1 calc R . .
C20 C 0.2476(2) 0.8215(3) 0.2847(3) 0.0511(7) Uani 1 1 d . . .
C21 C 0.2583(3) 0.7395(3) 0.3856(3) 0.0691(9) Uani 1 1 d . . .
H21 H 0.2093 0.7386 0.4331 0.083 Uiso 1 1 calc R . .
C22 C 0.3420(4) 0.6577(4) 0.4174(4) 0.0916(13) Uani 1 1 d . . .
H22 H 0.3489 0.6027 0.4859 0.110 Uiso 1 1 calc R . .
C23 C 0.4129(3) 0.6592(4) 0.3478(5) 0.0959(15) Uani 1 1 d . . .
H23 H 0.4686 0.6047 0.3690 0.115 Uiso 1 1 calc R . .
C24 C 0.4041(3) 0.7392(4) 0.2470(5) 0.0878(14) Uani 1 1 d . . .
H24 H 0.4535 0.7387 0.2002 0.105 Uiso 1 1 calc R . .
C25 C 0.3204(3) 0.8223(3) 0.2138(4) 0.0715(10) Uani 1 1 d . . .
H25 H 0.3140 0.8770 0.1451 0.086 Uiso 1 1 calc R . .
C30 C 0.0422(2) 0.8908(2) 0.3247(2) 0.0478(6) Uani 1 1 d . . .
C31 C -0.0075(2) 0.9562(3) 0.3686(3) 0.0604(8) Uani 1 1 d . . .
H31 H 0.0151 1.0211 0.3592 0.072 Uiso 1 1 calc R . .
C32 C -0.0908(3) 0.9246(4) 0.4263(3) 0.0787(11) Uani 1 1 d . . .
H32 H -0.1242 0.9687 0.4557 0.094 Uiso 1 1 calc R . .
C33 C -0.1245(3) 0.8294(4) 0.4405(4) 0.0883(13) Uani 1 1 d . . .
H33 H -0.1801 0.8084 0.4804 0.106 Uiso 1 1 calc R . .
C34 C -0.0768(3) 0.7646(4) 0.3963(4) 0.0891(13) Uani 1 1 d . . .
H34 H -0.1003 0.7000 0.4056 0.107 Uiso 1 1 calc R . .
C35 C 0.0067(3) 0.7957(3) 0.3374(3) 0.0689(10) Uani 1 1 d . . .
H35 H 0.0387 0.7524 0.3065 0.083 Uiso 1 1 calc R . .
C40 C 0.5743(2) 1.1516(2) 0.2085(2) 0.0468(6) Uani 1 1 d . . .
C41 C 0.4827(3) 1.1566(3) 0.1601(3) 0.0614(8) Uani 1 1 d . . .
H41 H 0.4319 1.2149 0.1478 0.074 Uiso 1 1 calc R . .
C42 C 0.4665(3) 1.0754(3) 0.1301(4) 0.0788(11) Uani 1 1 d . . .
H42 H 0.4046 1.0785 0.0987 0.095 Uiso 1 1 calc R . .
C43 C 0.5425(4) 0.9897(4) 0.1469(3) 0.0797(12) Uani 1 1 d . . .
H43 H 0.5323 0.9362 0.1247 0.096 Uiso 1 1 calc R . .
C44 C 0.6335(3) 0.9829(3) 0.1965(3) 0.0706(10) Uani 1 1 d . . .
H44 H 0.6836 0.9237 0.2096 0.085 Uiso 1 1 calc R . .
C45 C 0.6505(3) 1.0639(3) 0.2266(3) 0.0606(8) Uani 1 1 d . . .
H45 H 0.7123 1.0601 0.2588 0.073 Uiso 1 1 calc R . .
C50 C 0.7237(2) 1.2589(2) 0.2611(2) 0.0502(7) Uani 1 1 d . . .
C51 C 0.7820(3) 1.2800(3) 0.1744(3) 0.0735(10) Uani 1 1 d . . .
H51 H 0.7525 1.2923 0.1097 0.088 Uiso 1 1 calc R . .
C52 C 0.8842(3) 1.2827(4) 0.1843(4) 0.0896(13) Uani 1 1 d . . .
H52 H 0.9233 1.2974 0.1261 0.107 Uiso 1 1 calc R . .
C53 C 0.9282(3) 1.2638(4) 0.2801(4) 0.0844(12) Uani 1 1 d . . .
H53 H 0.9972 1.2639 0.2869 0.101 Uiso 1 1 calc R . .
C54 C 0.8715(3) 1.2451(4) 0.3642(4) 0.0849(12) Uani 1 1 d . . .
H54 H 0.9013 1.2338 0.4284 0.102 Uiso 1 1 calc R . .
C55 C 0.7687(3) 1.2424(3) 0.3554(3) 0.0676(9) Uani 1 1 d . . .
H55 H 0.7302 1.2295 0.4138 0.081 Uiso 1 1 calc R . .
C60 C 0.5301(2) 1.2406(2) 0.3630(2) 0.0452(6) Uani 1 1 d . . .
C61 C 0.5469(2) 1.1410(3) 0.4515(2) 0.0533(7) Uani 1 1 d . . .
H61 H 0.5904 1.0830 0.4491 0.064 Uiso 1 1 calc R . .
C62 C 0.4993(3) 1.1276(3) 0.5434(3) 0.0620(8) Uani 1 1 d . . .
H62 H 0.5118 1.0613 0.6031 0.074 Uiso 1 1 calc R . .
C63 C 0.4332(3) 1.2132(3) 0.5455(3) 0.0692(9) Uani 1 1 d . . .
H63 H 0.4012 1.2045 0.6071 0.083 Uiso 1 1 calc R . .
C64 C 0.4142(3) 1.3104(3) 0.4586(3) 0.0728(10) Uani 1 1 d . . .
H64 H 0.3682 1.3668 0.4607 0.087 Uiso 1 1 calc R . .
C65 C 0.4631(3) 1.3257(3) 0.3668(3) 0.0590(8) Uani 1 1 d . . .
H65 H 0.4510 1.3928 0.3080 0.071 Uiso 1 1 calc R . .
O1 O 0.11384(16) 0.96524(19) 0.12659(16) 0.0569(5) Uani 1 1 d . . .
O2 O 0.54255(17) 1.37012(16) 0.15833(16) 0.0568(5) Uani 1 1 d . . .
O3 O 0.0241(2) 1.1757(2) -0.0683(2) 0.0669(6) Uani 1 1 d D . .
O4 O 0.34522(18) 1.4516(2) 0.0162(2) 0.0646(6) Uani 1 1 d D . .
O5 O 0.3707(2) 0.2466(3) 0.8665(4) 0.1248(14) Uani 1 1 d . . .
O6 O 0.2487(3) 0.3561(4) 0.9170(3) 0.1211(13) Uani 1 1 d . . .
O7 O 0.1944(2) 0.2421(3) 0.8422(3) 0.0984(10) Uani 1 1 d . . .
O8 O 0.2165(4) 0.5095(4) 0.1319(5) 0.194(3) Uani 1 1 d . . .
O9 O 0.1472(4) 0.6783(3) 0.1313(5) 0.187(3) Uani 1 1 d . . .
O10 O 0.0572(10) 0.529(2) 0.1179(13) 0.322(14) Uani 0.50 1 d P A 1
O10' O 0.2629(6) 0.5242(7) 0.2620(8) 0.134(3) Uani 0.50 1 d P A -1
F1 F 0.1854(3) 0.4714(3) 0.6889(4) 0.1739(18) Uani 1 1 d . . .
F2 F 0.2935(4) 0.3683(4) 0.6529(3) 0.1780(18) Uani 1 1 d . . .
F3 F 0.3380(3) 0.4748(3) 0.7166(3) 0.1451(13) Uani 1 1 d . . .
F4 F 0.1009(4) 0.4105(3) 0.3179(4) 0.202(2) Uani 1 1 d . . .
F5 F 0.0397(5) 0.5590(4) 0.3091(5) 0.218(3) Uani 1 1 d . . .
F6 F 0.1879(13) 0.5443(15) 0.3299(16) 0.310(10) Uani 0.50 1 d P A 1
F6' F -0.0003(7) 0.5316(10) 0.1878(12) 0.212(6) Uani 0.50 1 d P A -1
S1 S 0.27171(7) 0.30105(8) 0.85138(8) 0.0667(2) Uani 1 1 d . . .
S2 S 0.1427(3) 0.5668(4) 0.1505(4) 0.1109(14) Uani 0.50 1 d P A 1
S2' S 0.1814(2) 0.5689(2) 0.1837(3) 0.0632(7) Uani 0.50 1 d P A -1
Sn1 Sn 0.0000 1.0000 0.0000 0.03883(8) Uani 1 2 d S . .
Sn2 Sn 0.5000 1.5000 0.0000 0.03665(8) Uani 1 2 d S . .
P1 P 0.14456(5) 0.93229(6) 0.24007(6) 0.04360(16) Uani 1 1 d . . .
P2 P 0.59054(6) 1.26211(6) 0.24206(6) 0.04400(16) Uani 1 1 d . . .
H1A H 0.094(4) 0.938(4) -0.125(3) 0.117(19) Uiso 1 1 d D . .
H1B H 0.166(2) 0.912(3) -0.040(3) 0.099(15) Uiso 1 1 d D . .
H1C H 0.148(3) 1.018(3) -0.125(4) 0.16(3) Uiso 1 1 d D . .
H2A H 0.426(3) 1.574(4) 0.130(2) 0.110(17) Uiso 1 1 d D . .
H2B H 0.411(4) 1.657(4) 0.025(4) 0.18(3) Uiso 1 1 d D . .
H2C H 0.508(2) 1.624(4) 0.095(3) 0.103(15) Uiso 1 1 d D . .
H3A H 0.0752(17) 1.201(3) -0.092(3) 0.071(12) Uiso 1 1 d D . .
H3B H -0.021(2) 1.228(2) -0.087(3) 0.088(15) Uiso 1 1 d D . .
H4A H 0.300(2) 1.473(4) 0.045(3) 0.096(15) Uiso 1 1 d D . .
H4B H 0.313(3) 1.431(3) -0.020(3) 0.085(14) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0547(19) 0.080(2) 0.054(2) -0.0339(19) 0.0127(16) -0.0030(18)
C2 0.064(2) 0.0469(16) 0.0510(19) -0.0285(15) 0.0069(15) -0.0078(15)
C3 0.085(3) 0.108(4) 0.105(4) -0.041(3) 0.013(3) -0.026(3)
C4 0.25(3) 0.20(2) 0.28(3) -0.19(2) 0.15(2) -0.12(2)
C4' 0.111(11) 0.030(4) 0.27(2) -0.038(7) 0.132(14) -0.007(5)
C10 0.0413(14) 0.0485(15) 0.0483(16) -0.0235(13) 0.0027(12) -0.0068(12)
C11 0.0608(19) 0.0520(18) 0.060(2) -0.0259(16) -0.0109(15) -0.0058(14)
C12 0.065(2) 0.072(2) 0.072(2) -0.043(2) -0.0028(17) -0.0140(17)
C13 0.0593(19) 0.061(2) 0.094(3) -0.045(2) 0.0116(19) -0.0170(16)
C14 0.067(2) 0.0498(18) 0.075(2) -0.0176(17) 0.0067(18) -0.0127(16)
C15 0.0570(18) 0.0562(18) 0.0538(19) -0.0168(15) -0.0010(14) -0.0108(14)
C20 0.0469(15) 0.0564(17) 0.064(2) -0.0388(16) 0.0028(13) -0.0099(13)
C21 0.069(2) 0.067(2) 0.066(2) -0.0276(19) -0.0081(17) 0.0075(17)
C22 0.085(3) 0.076(3) 0.096(3) -0.029(3) -0.021(3) 0.018(2)
C23 0.066(3) 0.079(3) 0.153(5) -0.065(3) -0.014(3) 0.008(2)
C24 0.060(2) 0.093(3) 0.141(5) -0.078(3) 0.025(3) -0.012(2)
C25 0.061(2) 0.077(2) 0.093(3) -0.051(2) 0.0196(19) -0.0156(18)
C30 0.0449(15) 0.0555(17) 0.0426(16) -0.0206(13) 0.0000(12) -0.0067(12)
C31 0.0554(18) 0.065(2) 0.064(2) -0.0310(17) 0.0064(15) -0.0091(15)
C32 0.060(2) 0.099(3) 0.081(3) -0.043(2) 0.0223(19) -0.010(2)
C33 0.063(2) 0.119(4) 0.088(3) -0.043(3) 0.029(2) -0.037(2)
C34 0.094(3) 0.099(3) 0.096(3) -0.051(3) 0.035(3) -0.054(3)
C35 0.078(2) 0.072(2) 0.069(2) -0.038(2) 0.0174(19) -0.0288(19)
C40 0.0510(16) 0.0446(15) 0.0412(15) -0.0147(12) 0.0076(12) -0.0078(12)
C41 0.0614(19) 0.0525(18) 0.065(2) -0.0197(16) 0.0039(16) -0.0093(15)
C42 0.080(3) 0.073(3) 0.086(3) -0.031(2) -0.001(2) -0.029(2)
C43 0.106(3) 0.073(3) 0.079(3) -0.041(2) 0.028(2) -0.043(2)
C44 0.078(2) 0.0523(19) 0.087(3) -0.0343(19) 0.029(2) -0.0107(17)
C45 0.0567(19) 0.0542(18) 0.071(2) -0.0270(17) 0.0094(16) -0.0065(14)
C50 0.0514(16) 0.0452(15) 0.0514(17) -0.0186(13) 0.0031(13) -0.0056(12)
C51 0.063(2) 0.093(3) 0.058(2) -0.027(2) 0.0108(17) -0.0103(19)
C52 0.063(2) 0.117(4) 0.091(3) -0.044(3) 0.026(2) -0.019(2)
C53 0.053(2) 0.100(3) 0.111(4) -0.054(3) 0.010(2) -0.016(2)
C54 0.062(2) 0.119(4) 0.088(3) -0.056(3) -0.003(2) -0.020(2)
C55 0.060(2) 0.084(3) 0.061(2) -0.033(2) 0.0030(16) -0.0137(18)
C60 0.0464(15) 0.0478(15) 0.0406(15) -0.0181(13) 0.0010(11) -0.0065(12)
C61 0.0560(17) 0.0506(17) 0.0457(17) -0.0137(14) 0.0014(13) -0.0060(13)
C62 0.073(2) 0.063(2) 0.0426(18) -0.0124(15) 0.0057(15) -0.0188(17)
C63 0.073(2) 0.086(3) 0.053(2) -0.031(2) 0.0194(17) -0.023(2)
C64 0.075(2) 0.075(2) 0.068(2) -0.035(2) 0.0153(19) 0.0029(19)
C65 0.067(2) 0.0524(18) 0.0500(19) -0.0174(15) 0.0045(15) 0.0022(15)
O1 0.0535(12) 0.0760(15) 0.0443(12) -0.0266(11) -0.0018(9) -0.0166(10)
O2 0.0727(14) 0.0436(11) 0.0410(11) -0.0089(9) -0.0010(10) 0.0037(10)
O3 0.0607(15) 0.0472(13) 0.0814(18) -0.0150(12) 0.0048(13) -0.0133(12)
O4 0.0523(13) 0.0822(17) 0.0800(18) -0.0511(15) 0.0155(12) -0.0223(12)
O5 0.071(2) 0.089(2) 0.195(4) -0.045(3) -0.003(2) -0.0006(17)
O6 0.128(3) 0.176(4) 0.122(3) -0.108(3) 0.043(2) -0.076(3)
O7 0.0862(19) 0.109(2) 0.129(3) -0.067(2) 0.0286(18) -0.0571(17)
O8 0.225(5) 0.128(3) 0.275(6) -0.120(4) 0.183(5) -0.068(3)
O9 0.134(3) 0.059(2) 0.291(7) -0.006(3) 0.046(4) 0.001(2)
O10 0.102(9) 0.72(4) 0.226(15) -0.30(2) -0.008(9) -0.027(15)
O10' 0.108(6) 0.128(6) 0.150(8) -0.054(6) -0.029(5) 0.025(5)
F1 0.115(3) 0.136(3) 0.189(4) 0.001(3) -0.033(3) 0.009(2)
F2 0.224(5) 0.229(5) 0.116(3) -0.099(3) 0.059(3) -0.064(4)
F3 0.150(3) 0.114(2) 0.154(3) -0.025(2) 0.020(2) -0.073(2)
F4 0.249(5) 0.103(3) 0.252(5) -0.063(3) 0.155(5) -0.061(3)
F5 0.237(6) 0.166(4) 0.284(6) -0.126(4) 0.168(5) -0.044(4)
F6 0.281(18) 0.35(2) 0.47(3) -0.34(2) -0.076(16) -0.017(14)
F6' 0.084(6) 0.235(12) 0.328(17) -0.122(12) 0.051(8) -0.062(6)
S1 0.0551(5) 0.0668(5) 0.0888(7) -0.0398(5) 0.0091(4) -0.0216(4)
S2 0.088(3) 0.105(2) 0.131(4) -0.048(2) 0.028(2) 0.010(2)
S2' 0.0545(15) 0.0473(10) 0.090(2) -0.0315(12) 0.0210(12) -0.0085(10)
Sn1 0.03961(14) 0.04349(15) 0.03547(14) -0.01779(11) 0.00441(10) -0.00962(10)
Sn2 0.04146(14) 0.03311(13) 0.03532(14) -0.01453(10) 0.00357(10) -0.00542(9)
P1 0.0431(4) 0.0507(4) 0.0406(4) -0.0221(3) 0.0000(3) -0.0094(3)
P2 0.0492(4) 0.0398(4) 0.0361(4) -0.0109(3) 0.0013(3) -0.0017(3)

_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
C1 Sn1 2.092(3) . ?
C2 Sn2 2.086(3) . ?
C3 F1 1.255(6) . ?
C3 F3 1.334(6) . ?
C3 F2 1.352(6) . ?
C3 S1 1.788(6) . ?
C4 C4' 0.86(4) . ?
C4 F6 1.13(3) . ?
C4 F4 1.34(2) . ?
C4 F5 1.51(3) . ?
C4 S2' 1.59(3) . ?
C4 O10' 1.73(3) . ?
C4 S2 1.86(3) . ?
C4' F4 1.225(12) . ?
C4' F5 1.233(16) . ?
C4' F6' 1.46(3) . ?
C4' S2 1.664(17) . ?
C4' S2' 1.743(11) . ?
C4' F6 1.90(3) . ?
C10 C15 1.379(4) . ?
C10 C11 1.392(4) . ?
C10 P1 1.793(3) . ?
C11 C12 1.390(5) . ?
C12 C13 1.376(5) . ?
C13 C14 1.378(5) . ?
C14 C15 1.381(5) . ?
C20 C21 1.375(5) . ?
C20 C25 1.386(5) . ?
C20 P1 1.797(3) . ?
C21 C22 1.396(5) . ?
C22 C23 1.354(7) . ?
C23 C24 1.364(7) . ?
C24 C25 1.406(6) . ?
C30 C35 1.381(4) . ?
C30 C31 1.383(4) . ?
C30 P1 1.796(3) . ?
C31 C32 1.381(5) . ?
C32 C33 1.364(6) . ?
C33 C34 1.372(6) . ?
C34 C35 1.390(5) . ?
C40 C41 1.385(4) . ?
C40 C45 1.398(4) . ?
C40 P2 1.795(3) . ?
C41 C42 1.380(5) . ?
C42 C43 1.382(6) . ?
C43 C44 1.380(6) . ?
C44 C45 1.382(5) . ?
C50 C55 1.372(5) . ?
C50 C51 1.386(5) . ?
C50 P2 1.798(3) . ?
C51 C52 1.384(6) . ?
C52 C53 1.375(6) . ?
C53 C54 1.348(6) . ?
C54 C55 1.389(5) . ?
C60 C61 1.387(4) . ?
C60 C65 1.388(4) . ?
C60 P2 1.800(3) . ?
C61 C62 1.386(4) . ?
C62 C63 1.377(5) . ?
C63 C64 1.360(5) . ?
C64 C65 1.388(5) . ?
O1 P1 1.501(2) . ?
O1 Sn1 2.197(2) . ?
O2 P2 1.500(2) . ?
O2 Sn2 2.1912(19) . ?
O3 Sn1 2.238(2) . ?
O4 Sn2 2.240(2) . ?
O5 S1 1.400(3) . ?
O6 S1 1.422(3) . ?
O7 S1 1.429(3) . ?
O8 S2 1.270(6) . ?
O8 S2' 1.339(5) . ?
O9 S2' 1.366(5) . ?
O9 S2 1.436(6) . ?
O10 F6' 1.253(16) . ?
O10 S2 1.468(16) . ?
O10 S2' 2.146(15) . ?
O10' S2' 1.428(8) . ?
O10' F6 1.457(19) . ?
O10' S2 2.094(9) . ?
F6 S2' 1.931(18) . ?
F6' S2 2.049(9) . ?
S2 S2' 0.710(4) . ?
Sn1 C1 2.092(3) 2_575 ?
Sn1 O1 2.197(2) 2_575 ?
Sn1 O3 2.238(2) 2_575 ?
Sn2 C2 2.086(3) 2_685 ?
Sn2 O2 2.1912(19) 2_685 ?
Sn2 O4 2.240(2) 2_685 ?

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
F1 C3 F3 107.8(5) . . ?
F1 C3 F2 106.6(5) . . ?
F3 C3 F2 105.8(5) . . ?
F1 C3 S1 116.2(4) . . ?
F3 C3 S1 111.4(4) . . ?
F2 C3 S1 108.5(4) . . ?
C4' C4 F6 144(3) . . ?
C4' C4 F4 63.3(17) . . ?
F6 C4 F4 145(3) . . ?
C4' C4 F5 55(2) . . ?
F6 C4 F5 96.1(15) . . ?
F4 C4 F5 90.6(15) . . ?
C4' C4 S2' 85(3) . . ?
F6 C4 S2' 88.7(18) . . ?
F4 C4 S2' 120.7(17) . . ?
F5 C4 S2' 111(2) . . ?
C4' C4 O10' 134(3) . . ?
F6 C4 O10' 56.6(15) . . ?
F4 C4 O10' 126.7(16) . . ?
F5 C4 O10' 142.6(16) . . ?
S2' C4 O10' 50.6(7) . . ?
C4' C4 S2 63(2) . . ?
F6 C4 S2 109(2) . . ?
F4 C4 S2 103.5(16) . . ?
F5 C4 S2 99.2(19) . . ?
S2' C4 S2 22.0(4) . . ?
O10' C4 S2 71.2(9) . . ?
C4 C4' F4 78(2) . . ?
C4 C4' F5 91(3) . . ?
F4 C4' F5 111.4(15) . . ?
C4 C4' F6' 170(3) . . ?
F4 C4' F6' 108.4(15) . . ?
F5 C4' F6' 94.0(10) . . ?
C4 C4' S2 89(2) . . ?
F4 C4' S2 121.9(9) . . ?
F5 C4' S2 125.2(8) . . ?
F6' C4' S2 81.6(13) . . ?
C4 C4' S2' 66(2) . . ?
F4 C4' S2' 117.5(7) . . ?
F5 C4' S2' 117.3(10) . . ?
F6' C4' S2' 104.9(13) . . ?
S2 C4' S2' 23.9(2) . . ?
C4 C4' F6 20.2(19) . . ?
F4 C4' F6 95.4(16) . . ?
F5 C4' F6 75.1(13) . . ?
F6' C4' F6 156.2(10) . . ?
S2 C4' F6 87.5(10) . . ?
S2' C4' F6 63.9(9) . . ?
C15 C10 C11 119.3(3) . . ?
C15 C10 P1 119.4(2) . . ?
C11 C10 P1 121.3(2) . . ?
C12 C11 C10 120.1(3) . . ?
C13 C12 C11 119.8(3) . . ?
C12 C13 C14 120.2(3) . . ?
C13 C14 C15 120.2(3) . . ?
C10 C15 C14 120.4(3) . . ?
C21 C20 C25 119.5(3) . . ?
C21 C20 P1 123.0(3) . . ?
C25 C20 P1 117.4(3) . . ?
C20 C21 C22 120.7(4) . . ?
C23 C22 C21 119.4(5) . . ?
C22 C23 C24 121.2(4) . . ?
C23 C24 C25 120.1(4) . . ?
C20 C25 C24 119.1(4) . . ?
C35 C30 C31 119.6(3) . . ?
C35 C30 P1 118.1(2) . . ?
C31 C30 P1 122.0(2) . . ?
C32 C31 C30 119.8(3) . . ?
C33 C32 C31 120.6(4) . . ?
C32 C33 C34 120.3(4) . . ?
C33 C34 C35 119.8(4) . . ?
C30 C35 C34 120.0(4) . . ?
C41 C40 C45 119.7(3) . . ?
C41 C40 P2 117.6(2) . . ?
C45 C40 P2 122.7(2) . . ?
C42 C41 C40 120.3(3) . . ?
C41 C42 C43 119.9(4) . . ?
C44 C43 C42 120.3(4) . . ?
C43 C44 C45 120.2(4) . . ?
C44 C45 C40 119.6(3) . . ?
C55 C50 C51 119.0(3) . . ?
C55 C50 P2 123.1(3) . . ?
C51 C50 P2 117.8(3) . . ?
C52 C51 C50 119.9(4) . . ?
C53 C52 C51 120.2(4) . . ?
C54 C53 C52 120.1(4) . . ?
C53 C54 C55 120.3(4) . . ?
C50 C55 C54 120.5(4) . . ?
C61 C60 C65 119.3(3) . . ?
C61 C60 P2 122.0(2) . . ?
C65 C60 P2 118.7(2) . . ?
C62 C61 C60 120.4(3) . . ?
C63 C62 C61 119.4(3) . . ?
C64 C63 C62 120.8(3) . . ?
C63 C64 C65 120.4(3) . . ?
C60 C65 C64 119.7(3) . . ?
P1 O1 Sn1 151.82(13) . . ?
P2 O2 Sn2 158.67(14) . . ?
S2 O8 S2' 31.4(2) . . ?
S2' O9 S2 29.23(19) . . ?
F6' O10 S2 97.4(11) . . ?
F6' O10 S2' 93.4(10) . . ?
S2 O10 S2' 6.8(4) . . ?
S2' O10' F6 84.0(7) . . ?
S2' O10' C4 59.6(12) . . ?
F6 O10' C4 40.2(8) . . ?
S2' O10' S2 8.1(2) . . ?
F6 O10' S2 86.2(7) . . ?
C4 O10' S2 57.3(11) . . ?
C4' F4 C4 39.1(16) . . ?
C4' F5 C4 34.9(15) . . ?
C4 F6 O10' 83.2(15) . . ?
C4 F6 C4' 15.3(17) . . ?
O10' F6 C4' 91.2(8) . . ?
C4 F6 S2' 55.6(15) . . ?
O10' F6 S2' 47.3(6) . . ?
C4' F6 S2' 54.2(6) . . ?
O10 F6' C4' 91.8(10) . . ?
O10 F6' S2 45.3(8) . . ?
C4' F6' S2 53.5(6) . . ?
O5 S1 O6 114.4(3) . . ?
O5 S1 O7 116.1(2) . . ?
O6 S1 O7 114.1(2) . . ?
O5 S1 C3 103.7(3) . . ?
O6 S1 C3 103.1(3) . . ?
O7 S1 C3 103.3(2) . . ?
S2' S2 O8 79.6(6) . . ?
S2' S2 O9 69.9(6) . . ?
O8 S2 O9 121.1(4) . . ?
S2' S2 O10 159.0(12) . . ?
O8 S2 O10 100.8(8) . . ?
O9 S2 O10 124.8(10) . . ?
S2' S2 C4' 84.3(11) . . ?
O8 S2 C4' 118.2(5) . . ?
O9 S2 C4' 107.6(6) . . ?
O10 S2 C4' 77.0(11) . . ?
S2' S2 C4 57.3(10) . . ?
O8 S2 C4 103.5(9) . . ?
O9 S2 C4 100.4(8) . . ?
O10 S2 C4 102.8(11) . . ?
C4' S2 C4 27.7(10) . . ?
S2' S2 F6' 127.9(9) . . ?
O8 S2 F6' 128.8(6) . . ?
O9 S2 F6' 109.5(5) . . ?
O10 S2 F6' 37.3(6) . . ?
C4' S2 F6' 45.0(9) . . ?
C4 S2 F6' 72.6(10) . . ?
S2' S2 O10' 16.6(5) . . ?
O8 S2 O10' 69.2(4) . . ?
O9 S2 O10' 86.5(4) . . ?
O10 S2 O10' 145.3(10) . . ?
C4' S2 O10' 79.2(9) . . ?
C4 S2 O10' 51.6(9) . . ?
F6' S2 O10' 124.1(6) . . ?
S2 S2' O8 68.9(6) . . ?
S2 S2' O9 80.8(6) . . ?
O8 S2' O9 121.3(5) . . ?
S2 S2' O10' 155.3(7) . . ?
O8 S2' O10' 94.1(5) . . ?
O9 S2' O10' 123.8(5) . . ?
S2 S2' C4 100.7(13) . . ?
O8 S2' C4 115.7(8) . . ?
O9 S2' C4 118.6(9) . . ?
O10' S2' C4 69.8(13) . . ?
S2 S2' C4' 71.8(11) . . ?
O8 S2' C4' 109.4(6) . . ?
O9 S2' C4' 106.7(4) . . ?
O10' S2' C4' 98.9(9) . . ?
C4 S2' C4' 29.6(13) . . ?
S2 S2' F6 132.9(8) . . ?
O8 S2' F6 134.1(6) . . ?
O9 S2' F6 103.5(6) . . ?
O10' S2' F6 48.6(5) . . ?
C4 S2' F6 35.7(10) . . ?
C4' S2' F6 62.0(10) . . ?
S2 S2' O10 14.2(8) . . ?
O8 S2' O10 70.4(5) . . ?
O9 S2' O10 91.4(7) . . ?
O10' S2' O10 143.8(8) . . ?
C4 S2' O10 87.4(12) . . ?
C4' S2' O10 59.3(10) . . ?
F6 S2' O10 121.2(7) . . ?
C1 Sn1 C1 180.0 2_575 . ?
C1 Sn1 O1 93.37(12) 2_575 . ?
C1 Sn1 O1 86.63(13) . . ?
C1 Sn1 O1 86.63(13) 2_575 2_575 ?
C1 Sn1 O1 93.37(12) . 2_575 ?
O1 Sn1 O1 180.0 . 2_575 ?
C1 Sn1 O3 91.03(14) 2_575 2_575 ?
C1 Sn1 O3 88.97(14) . 2_575 ?
O1 Sn1 O3 91.28(9) . 2_575 ?
O1 Sn1 O3 88.72(9) 2_575 2_575 ?
C1 Sn1 O3 88.97(14) 2_575 . ?
C1 Sn1 O3 91.03(15) . . ?
O1 Sn1 O3 88.72(9) . . ?
O1 Sn1 O3 91.28(9) 2_575 . ?
O3 Sn1 O3 180.000(1) 2_575 . ?
C2 Sn2 C2 180.000(1) . 2_685 ?
C2 Sn2 O2 87.99(11) . . ?
C2 Sn2 O2 92.01(11) 2_685 . ?
C2 Sn2 O2 92.01(11) . 2_685 ?
C2 Sn2 O2 87.99(11) 2_685 2_685 ?
O2 Sn2 O2 180.000(1) . 2_685 ?
C2 Sn2 O4 90.06(12) . . ?
C2 Sn2 O4 89.94(12) 2_685 . ?
O2 Sn2 O4 88.70(10) . . ?
O2 Sn2 O4 91.30(10) 2_685 . ?
C2 Sn2 O4 89.94(12) . 2_685 ?
C2 Sn2 O4 90.06(12) 2_685 2_685 ?
O2 Sn2 O4 91.30(10) . 2_685 ?
O2 Sn2 O4 88.70(10) 2_685 2_685 ?
O4 Sn2 O4 180.0 . 2_685 ?
O1 P1 C10 109.41(14) . . ?
O1 P1 C30 112.02(13) . . ?
C10 P1 C30 108.21(14) . . ?
O1 P1 C20 110.73(14) . . ?
C10 P1 C20 107.75(13) . . ?
C30 P1 C20 108.59(15) . . ?
O2 P2 C40 111.30(13) . . ?
O2 P2 C50 111.70(14) . . ?
C40 P2 C50 107.54(14) . . ?
O2 P2 C60 107.98(13) . . ?
C40 P2 C60 108.55(13) . . ?
C50 P2 C60 109.73(14) . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.063

#===END

data_compoundtwo
_database_code_CSD               207871

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H52 F6 O10 P2 S2 Sn'
_chemical_formula_weight         1123.63

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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   'P2(1)/c  '

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                   12.126(3)
_cell_length_b                   20.297(4)
_cell_length_c                   10.295(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.037(4)
_cell_angle_gamma                90.00
_cell_volume                     2530.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6212
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.09

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   (SADABS,Bruker,2000)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15183
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.52
_reflns_number_total             5690
_reflns_number_gt                4650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0554P)^2^+1.0524P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       '< 0.0001'
_refine_ls_number_reflns         5690
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.0882(2) 0.58887(15) 0.4835(3) 0.0571(7) Uani 1 1 d . A .
H1A H 0.1224 0.5883 0.4005 0.069 Uiso 1 1 calc R . .
H1B H 0.0349 0.6246 0.4801 0.069 Uiso 1 1 calc R . .
C2 C 0.1758(4) 0.6056(2) 0.5859(5) 0.0788(11) Uani 1 1 d . . .
C3 C 0.2380(8) 0.6678(5) 0.5312(9) 0.090(3) Uani 0.70 1 d P A 1
H3A H 0.2696 0.6567 0.4494 0.109 Uiso 0.50 1 calc PR A 1
H3B H 0.1863 0.7038 0.5158 0.109 Uiso 0.50 1 calc PR A 1
C4 C 0.3268(7) 0.6880(4) 0.6278(11) 0.142(4) Uani 0.70 1 d P A 1
H4A H 0.3662 0.7249 0.5945 0.213 Uiso 0.50 1 calc PR A 1
H4B H 0.3769 0.6519 0.6437 0.213 Uiso 0.50 1 calc PR A 1
H4C H 0.2948 0.7003 0.7075 0.213 Uiso 0.50 1 calc PR A 1
C3' C 0.2347(15) 0.6716(10) 0.5949(15) 0.064(4) Uani 0.30 1 d P A -1
H3'1 H 0.1829 0.7074 0.5779 0.077 Uiso 0.50 1 calc PR A -1
H3'2 H 0.2702 0.6777 0.6807 0.077 Uiso 0.50 1 calc PR A -1
C4' C 0.3195(11) 0.6696(6) 0.4926(13) 0.073(3) Uani 0.30 1 d P A -1
H4'1 H 0.3542 0.7119 0.4872 0.110 Uiso 0.50 1 calc PR A -1
H4'2 H 0.2838 0.6587 0.4099 0.110 Uiso 0.50 1 calc PR A -1
H4'3 H 0.3742 0.6369 0.5156 0.110 Uiso 0.50 1 calc PR A -1
C5 C 0.7467(4) 0.3848(3) 0.9444(4) 0.0897(13) Uani 1 1 d . B .
C10 C -0.1562(2) 0.67360(15) 0.6226(3) 0.0533(7) Uani 1 1 d . . .
C11 C -0.0929(3) 0.66060(19) 0.7360(3) 0.0694(9) Uani 1 1 d . . .
H11 H -0.0980 0.6198 0.7766 0.083 Uiso 1 1 calc R . .
C12 C -0.0229(3) 0.7079(2) 0.7885(4) 0.0859(12) Uani 1 1 d . . .
H12 H 0.0204 0.6988 0.8636 0.103 Uiso 1 1 calc R . .
C13 C -0.0165(3) 0.7680(3) 0.7307(5) 0.0937(14) Uani 1 1 d . . .
H13 H 0.0312 0.7997 0.7668 0.112 Uiso 1 1 calc R . .
C14 C -0.0794(4) 0.7825(2) 0.6203(5) 0.0887(12) Uani 1 1 d . . .
H14 H -0.0755 0.8241 0.5829 0.106 Uiso 1 1 calc R . .
C15 C -0.1492(3) 0.73492(18) 0.5638(4) 0.0702(9) Uani 1 1 d . . .
H15 H -0.1907 0.7441 0.4874 0.084 Uiso 1 1 calc R . .
C20 C -0.3058(2) 0.63698(15) 0.4015(3) 0.0541(7) Uani 1 1 d . . .
C21 C -0.3946(3) 0.67836(18) 0.4080(4) 0.0765(10) Uani 1 1 d . . .
H21 H -0.4163 0.6928 0.4884 0.092 Uiso 1 1 calc R . .
C22 C -0.4521(4) 0.6988(2) 0.2954(5) 0.0970(14) Uani 1 1 d . . .
H22 H -0.5115 0.7276 0.2993 0.116 Uiso 1 1 calc R . .
C23 C -0.4203(4) 0.6759(2) 0.1786(5) 0.0957(14) Uani 1 1 d . . .
H23 H -0.4592 0.6893 0.1029 0.115 Uiso 1 1 calc R . .
C24 C -0.3334(4) 0.6339(2) 0.1693(4) 0.0917(13) Uani 1 1 d . . .
H24 H -0.3135 0.6186 0.0887 0.110 Uiso 1 1 calc R . .
C25 C -0.2751(3) 0.6144(2) 0.2822(3) 0.0720(9) Uani 1 1 d . . .
H25 H -0.2152 0.5861 0.2775 0.086 Uiso 1 1 calc R . .
C30 C -0.3366(2) 0.58081(15) 0.6525(3) 0.0515(7) Uani 1 1 d . . .
C31 C -0.3844(3) 0.52041(19) 0.6293(4) 0.0704(9) Uani 1 1 d . . .
H31 H -0.3587 0.4934 0.5645 0.085 Uiso 1 1 calc R . .
C32 C -0.4706(4) 0.4994(2) 0.7015(5) 0.0883(13) Uani 1 1 d . . .
H32 H -0.5027 0.4585 0.6848 0.106 Uiso 1 1 calc R . .
C33 C -0.5086(4) 0.5382(3) 0.7964(4) 0.0925(13) Uani 1 1 d . . .
H33 H -0.5669 0.5241 0.8446 0.111 Uiso 1 1 calc R . .
C34 C -0.4602(4) 0.5985(3) 0.8211(4) 0.1021(15) Uani 1 1 d . . .
H34 H -0.4857 0.6250 0.8869 0.123 Uiso 1 1 calc R . .
C35 C -0.3741(3) 0.6204(2) 0.7491(4) 0.0767(10) Uani 1 1 d . . .
H35 H -0.3421 0.6614 0.7659 0.092 Uiso 1 1 calc R . .
F1 F 0.6460(2) 0.4062(2) 0.9342(4) 0.1585(14) Uani 1 1 d . . .
F2 F 0.7429(4) 0.3451(2) 1.0410(5) 0.196(2) Uani 1 1 d . . .
F3 F 0.7634(4) 0.3536(2) 0.8443(5) 0.226(3) Uani 1 1 d . . .
O1 O -0.15991(16) 0.55067(10) 0.5130(2) 0.0563(5) Uani 1 1 d . A .
O3 O 0.0245(3) 0.49655(16) 0.7184(2) 0.0685(7) Uani 1 1 d . A .
O5 O 0.9467(4) 0.4178(2) 1.0044(7) 0.0952(13) Uani 0.70 1 d P B 2
O5' O 0.9249(16) 0.4317(8) 0.896(2) 0.157(7) Uani 0.30 1 d P B -2
O6 O 0.8401(4) 0.4857(3) 0.8581(4) 0.0750(11) Uani 0.70 1 d P B 2
O6' O 0.784(2) 0.5071(8) 0.940(4) 0.27(2) Uani 0.30 1 d P B -2
O7 O 0.8082(5) 0.4843(3) 1.0878(5) 0.0864(14) Uani 0.70 1 d P B 2
O7' O 0.864(2) 0.4397(11) 1.0964(14) 0.190(11) Uani 0.30 1 d P B -2
P1 P -0.23294(6) 0.60742(4) 0.54698(7) 0.04636(17) Uani 1 1 d . . .
S1 S 0.84305(7) 0.45088(5) 0.97606(7) 0.0631(2) Uani 1 1 d . . .
Sn1 Sn 0.0000 0.5000 0.5000 0.03860(9) Uani 1 2 d S . .
H2A H 0.232(3) 0.5680(16) 0.599(3) 0.061(9) Uiso 1 1 d . . .
H2B H 0.149(4) 0.611(3) 0.656(5) 0.13(2) Uiso 1 1 d . . .
H1 H -0.013(4) 0.482(2) 0.748(5) 0.087(18) Uiso 1 1 d . . .
H2 H 0.078(4) 0.510(2) 0.768(5) 0.103(17) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0541(17) 0.0530(17) 0.0649(18) 0.0058(14) 0.0082(14) -0.0058(13)
C2 0.064(2) 0.068(2) 0.104(3) -0.008(2) -0.001(2) -0.0163(19)
C3 0.089(6) 0.082(5) 0.100(6) -0.017(6) -0.005(6) -0.027(4)
C4 0.101(6) 0.125(7) 0.195(10) 0.020(6) -0.039(6) -0.045(5)
C3' 0.056(7) 0.069(8) 0.069(9) -0.027(9) 0.014(8) -0.019(6)
C4' 0.059(7) 0.083(9) 0.079(8) -0.005(7) 0.019(6) -0.028(6)
C5 0.075(3) 0.118(4) 0.077(3) -0.008(3) 0.013(2) -0.027(2)
C10 0.0425(14) 0.0598(18) 0.0584(16) -0.0133(14) 0.0109(12) -0.0018(12)
C11 0.067(2) 0.079(2) 0.0617(19) -0.0174(17) 0.0013(15) 0.0021(17)
C12 0.071(2) 0.112(4) 0.074(2) -0.037(2) -0.0041(19) -0.004(2)
C13 0.073(3) 0.114(4) 0.096(3) -0.056(3) 0.021(2) -0.028(2)
C14 0.095(3) 0.075(3) 0.098(3) -0.019(2) 0.026(2) -0.031(2)
C15 0.067(2) 0.070(2) 0.075(2) -0.0097(18) 0.0094(16) -0.0168(17)
C20 0.0484(16) 0.0507(17) 0.0627(18) 0.0037(14) -0.0015(13) -0.0070(13)
C21 0.080(2) 0.062(2) 0.085(3) -0.0037(18) -0.0159(19) 0.0129(18)
C22 0.095(3) 0.071(3) 0.121(4) 0.006(3) -0.033(3) 0.013(2)
C23 0.109(4) 0.085(3) 0.089(3) 0.030(2) -0.033(3) -0.023(3)
C24 0.099(3) 0.112(4) 0.063(2) 0.016(2) -0.003(2) -0.017(3)
C25 0.066(2) 0.090(3) 0.061(2) 0.0087(18) 0.0041(16) -0.0062(18)
C30 0.0405(14) 0.0590(17) 0.0552(16) 0.0039(13) 0.0058(11) 0.0042(12)
C31 0.069(2) 0.067(2) 0.076(2) -0.0069(18) 0.0191(18) -0.0103(17)
C32 0.081(3) 0.086(3) 0.099(3) 0.007(2) 0.022(2) -0.027(2)
C33 0.075(3) 0.123(4) 0.083(3) 0.000(3) 0.031(2) -0.026(3)
C34 0.085(3) 0.135(4) 0.091(3) -0.033(3) 0.045(2) -0.018(3)
C35 0.067(2) 0.085(3) 0.081(2) -0.020(2) 0.0253(18) -0.0093(18)
F1 0.0731(18) 0.226(4) 0.176(3) 0.004(3) -0.0037(19) -0.043(2)
F2 0.239(5) 0.146(3) 0.196(4) 0.066(3) -0.034(3) -0.098(3)
F3 0.235(5) 0.243(5) 0.212(4) -0.162(4) 0.111(4) -0.139(4)
O1 0.0431(10) 0.0585(13) 0.0679(13) -0.0109(10) 0.0070(9) 0.0059(9)
O3 0.0680(17) 0.101(2) 0.0373(11) -0.0012(12) 0.0079(11) -0.0175(15)
O5 0.063(2) 0.104(3) 0.117(4) 0.008(3) -0.012(3) 0.011(2)
O5' 0.176(15) 0.131(12) 0.176(15) -0.013(11) 0.115(13) -0.049(12)
O6 0.067(2) 0.107(4) 0.0510(19) 0.024(2) 0.0040(16) -0.009(2)
O6' 0.22(2) 0.089(11) 0.48(5) -0.062(17) -0.21(3) 0.055(12)
O7 0.095(3) 0.108(4) 0.058(3) -0.019(2) 0.025(2) -0.008(3)
O7' 0.28(3) 0.205(19) 0.071(8) 0.026(11) -0.081(13) -0.137(19)
P1 0.0378(3) 0.0495(4) 0.0521(4) -0.0043(3) 0.0055(3) 0.0023(3)
S1 0.0642(5) 0.0798(6) 0.0456(4) -0.0009(4) 0.0048(3) -0.0034(4)
Sn1 0.03646(14) 0.04559(16) 0.03413(13) -0.00118(10) 0.00543(9) -0.00231(10)

_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
C1 C2 1.497(5) . ?
C1 Sn1 2.108(3) . ?
C2 C3' 1.517(19) . ?
C2 C3 1.588(11) . ?
C3 C4 1.484(11) . ?
C3' C4' 1.511(17) . ?
C5 F3 1.235(5) . ?
C5 F2 1.283(5) . ?
C5 F1 1.295(5) . ?
C5 S1 1.797(4) . ?
C10 C11 1.388(5) . ?
C10 C15 1.389(5) . ?
C10 P1 1.789(3) . ?
C11 C12 1.373(5) . ?
C12 C13 1.362(7) . ?
C13 C14 1.366(7) . ?
C14 C15 1.391(5) . ?
C20 C21 1.370(5) . ?
C20 C25 1.381(5) . ?
C20 P1 1.801(3) . ?
C21 C22 1.385(6) . ?
C22 C23 1.364(7) . ?
C23 C24 1.362(6) . ?
C24 C25 1.385(5) . ?
C30 C31 1.372(5) . ?
C30 C35 1.375(4) . ?
C30 P1 1.788(3) . ?
C31 C32 1.381(5) . ?
C32 C33 1.354(6) . ?
C33 C34 1.376(6) . ?
C34 C35 1.385(5) . ?
O1 P1 1.505(2) . ?
O1 Sn1 2.2053(19) . ?
O3 Sn1 2.254(2) . ?
O5 O5' 1.16(2) . ?
O5 S1 1.441(4) . ?
O5 O7' 1.48(3) . ?
O5' S1 1.378(13) . ?
O5' O6 1.54(2) . ?
O6 O6' 1.19(4) . ?
O6 S1 1.404(4) . ?
O6' S1 1.385(15) . ?
O6' O7 1.60(4) . ?
O7 O7' 1.13(3) . ?
O7 S1 1.420(4) . ?
O7' S1 1.272(12) . ?
Sn1 C1 2.108(3) 3_566 ?
Sn1 O1 2.2053(19) 3_566 ?
Sn1 O3 2.254(2) 3_566 ?

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
C2 C1 Sn1 118.8(2) . . ?
C1 C2 C3' 123.9(8) . . ?
C1 C2 C3 105.3(5) . . ?
C3' C2 C3 24.5(5) . . ?
C4 C3 C2 108.9(8) . . ?
C4' C3' C2 105.6(11) . . ?
F3 C5 F2 109.9(6) . . ?
F3 C5 F1 107.5(5) . . ?
F2 C5 F1 101.7(4) . . ?
F3 C5 S1 113.5(3) . . ?
F2 C5 S1 112.2(3) . . ?
F1 C5 S1 111.4(4) . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 P1 118.4(3) . . ?
C15 C10 P1 121.7(3) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C12 C11 120.2(4) . . ?
C12 C13 C14 121.0(4) . . ?
C13 C14 C15 119.9(4) . . ?
C10 C15 C14 119.3(4) . . ?
C21 C20 C25 119.7(3) . . ?
C21 C20 P1 121.1(3) . . ?
C25 C20 P1 119.1(3) . . ?
C20 C21 C22 120.4(4) . . ?
C23 C22 C21 118.9(4) . . ?
C24 C23 C22 122.0(4) . . ?
C23 C24 C25 118.8(4) . . ?
C20 C25 C24 120.2(4) . . ?
C31 C30 C35 119.7(3) . . ?
C31 C30 P1 117.9(2) . . ?
C35 C30 P1 122.2(3) . . ?
C30 C31 C32 120.4(4) . . ?
C33 C32 C31 120.4(4) . . ?
C32 C33 C34 119.5(4) . . ?
C33 C34 C35 120.9(4) . . ?
C30 C35 C34 119.1(4) . . ?
P1 O1 Sn1 154.27(13) . . ?
O5' O5 S1 62.8(8) . . ?
O5' O5 O7' 114.3(11) . . ?
S1 O5 O7' 51.6(7) . . ?
O5 O5' S1 68.5(7) . . ?
O5 O5' O6 122.1(11) . . ?
S1 O5' O6 57.2(7) . . ?
O6' O6 S1 64.0(13) . . ?
O6' O6 O5' 118.4(14) . . ?
S1 O6 O5' 55.6(5) . . ?
O6 O6' S1 65.7(10) . . ?
O6 O6' O7 119.2(12) . . ?
S1 O6' O7 56.1(11) . . ?
O7' O7 S1 58.5(8) . . ?
O7' O7 O6' 112.3(12) . . ?
S1 O7 O6' 54.1(8) . . ?
O7 O7' S1 72.1(11) . . ?
O7 O7' O5 127.8(12) . . ?
S1 O7' O5 62.6(10) . . ?
O1 P1 C30 110.58(13) . . ?
O1 P1 C10 112.15(13) . . ?
C30 P1 C10 109.17(14) . . ?
O1 P1 C20 109.27(14) . . ?
C30 P1 C20 106.06(14) . . ?
C10 P1 C20 109.42(15) . . ?
O7' S1 O5' 114.5(15) . . ?
O7' S1 O6' 119.0(19) . . ?
O5' S1 O6' 117(2) . . ?
O7' S1 O6 157.9(8) . . ?
O5' S1 O6 67.3(9) . . ?
O6' S1 O6 50.4(19) . . ?
O7' S1 O7 49.4(13) . . ?
O5' S1 O7 150.9(9) . . ?
O6' S1 O7 69.8(17) . . ?
O6 S1 O7 117.7(3) . . ?
O7' S1 O5 65.9(14) . . ?
O5' S1 O5 48.7(9) . . ?
O6' S1 O5 150.3(13) . . ?
O6 S1 O5 113.1(3) . . ?
O7 S1 O5 110.7(3) . . ?
O7' S1 C5 97.9(7) . . ?
O5' S1 C5 99.4(7) . . ?
O6' S1 C5 104.3(9) . . ?
O6 S1 C5 103.5(2) . . ?
O7 S1 C5 106.6(3) . . ?
O5 S1 C5 103.9(3) . . ?
C1 Sn1 C1 180.0 . 3_566 ?
C1 Sn1 O1 86.73(10) . 3_566 ?
C1 Sn1 O1 93.27(10) 3_566 3_566 ?
C1 Sn1 O1 93.27(10) . . ?
C1 Sn1 O1 86.73(10) 3_566 . ?
O1 Sn1 O1 180.0 3_566 . ?
C1 Sn1 O3 86.20(12) . 3_566 ?
C1 Sn1 O3 93.80(12) 3_566 3_566 ?
O1 Sn1 O3 91.38(10) 3_566 3_566 ?
O1 Sn1 O3 88.62(10) . 3_566 ?
C1 Sn1 O3 93.80(12) . . ?
C1 Sn1 O3 86.20(12) 3_566 . ?
O1 Sn1 O3 88.62(10) 3_566 . ?
O1 Sn1 O3 91.38(10) . . ?
O3 Sn1 O3 180.000(1) 3_566 . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.063

#===END