# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_120302d
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H52 O8 Sn4 Te2'
_chemical_formula_weight         1222.64

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'
Te Te -0.5308 1.6751 '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                   8.7526(9)
_cell_length_b                   10.1334(8)
_cell_length_c                   12.2013(14)
_cell_angle_alpha                68.1350(10)
_cell_angle_beta                 86.462(2)
_cell_angle_gamma                70.9680(10)
_cell_volume                     947.23(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1513
_cell_measurement_theta_min      2.428
_cell_measurement_theta_max      26.474

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2873
_exptl_absorpt_correction_T_max  0.7322
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            4620
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3236
_reflns_number_gt                1713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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^)+(0.1171P)^2^+16.1091P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3236
_refine_ls_number_parameters     188
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2803
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.036
_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
Sn2 Sn 0.88272(18) 0.87326(18) 0.72885(16) 0.0558(5) Uani 1 1 d U . .
Sn1 Sn 0.7332(2) 0.5184(2) 0.66634(18) 0.0696(6) Uani 1 1 d U . .
Te1 Te 0.52752(15) 0.88954(15) 0.62342(13) 0.0421(5) Uani 1 1 d U . .
O1 O 0.3998(17) 0.7936(16) 0.5811(14) 0.058(3) Uani 1 1 d U . .
H1A H 0.3156 0.8570 0.5447 0.087 Uiso 1 1 calc R . .
O2 O 0.6628(16) 0.9807(16) 0.6530(13) 0.051(2) Uani 1 1 d U . .
O3 O 0.6827(17) 0.7043(16) 0.6952(14) 0.053(2) Uani 1 1 d U . .
O4 O 0.3853(16) 1.0820(15) 0.5282(13) 0.047(2) Uani 1 1 d U . .
C1 C 0.289(3) 0.958(2) 0.9353(19) 0.076(4) Uani 1 1 d DU . .
H1 H 0.2625 1.0269 0.9720 0.091 Uiso 1 1 calc R . .
C2 C 0.256(2) 0.837(3) 0.9795(16) 0.077(4) Uani 1 1 d DU . .
H2 H 0.2033 0.8208 1.0496 0.092 Uiso 1 1 calc R . .
C3 C 0.292(3) 0.724(2) 0.931(2) 0.078(4) Uani 1 1 d DU . .
H3 H 0.2627 0.6377 0.9669 0.094 Uiso 1 1 calc R . .
C4 C 0.372(3) 0.748(2) 0.829(2) 0.070(3) Uani 1 1 d DU . .
H4 H 0.4010 0.6765 0.7943 0.084 Uiso 1 1 calc R . .
C5 C 0.408(3) 0.881(2) 0.7786(17) 0.062(3) Uani 1 1 d DU . .
C6 C 0.373(3) 0.986(2) 0.821(2) 0.066(3) Uani 1 1 d DU . .
C7 C 0.400(3) 1.111(3) 0.775(2) 0.077(5) Uani 1 1 d U . .
H7A H 0.5074 1.0932 0.7481 0.116 Uiso 1 1 calc R . .
H7B H 0.3895 1.1559 0.8326 0.116 Uiso 1 1 calc R . .
H7C H 0.3227 1.1765 0.7089 0.116 Uiso 1 1 calc R . .
C8 C 0.860(3) 0.732(3) 0.895(2) 0.077(5) Uani 1 1 d U . .
H8A H 0.7514 0.7294 0.9015 0.115 Uiso 1 1 calc R . .
H8B H 0.8850 0.7675 0.9521 0.115 Uiso 1 1 calc R . .
H8C H 0.9342 0.6326 0.9088 0.115 Uiso 1 1 calc R . .
C9 C 0.924(3) 1.068(3) 0.724(3) 0.076(5) Uani 1 1 d U . .
H9A H 0.8229 1.1430 0.7230 0.115 Uiso 1 1 calc R . .
H9B H 0.9784 1.1057 0.6543 0.115 Uiso 1 1 calc R . .
H9C H 0.9911 1.0440 0.7930 0.115 Uiso 1 1 calc R . .
C10 C 1.018(3) 0.778(3) 0.618(2) 0.070(5) Uani 1 1 d U . .
H10A H 0.9608 0.8214 0.5413 0.105 Uiso 1 1 calc R . .
H10B H 1.0373 0.6714 0.6498 0.105 Uiso 1 1 calc R . .
H10C H 1.1200 0.7964 0.6097 0.105 Uiso 1 1 calc R . .
C11 C 0.942(3) 0.398(3) 0.777(2) 0.070(5) Uani 1 1 d U . .
H11A H 1.0340 0.4127 0.7333 0.106 Uiso 1 1 calc R . .
H11B H 0.9533 0.2931 0.8084 0.106 Uiso 1 1 calc R . .
H11C H 0.9356 0.4328 0.8411 0.106 Uiso 1 1 calc R . .
C12 C 0.771(4) 0.573(3) 0.485(3) 0.087(5) Uani 1 1 d U . .
H12A H 0.6802 0.5722 0.4450 0.131 Uiso 1 1 calc R . .
H12B H 0.8678 0.5010 0.4751 0.131 Uiso 1 1 calc R . .
H12C H 0.7811 0.6718 0.4519 0.131 Uiso 1 1 calc R . .
C13 C 0.547(3) 0.430(3) 0.719(3) 0.080(5) Uani 1 1 d U . .
H13A H 0.4470 0.5106 0.7110 0.120 Uiso 1 1 calc R . .
H13B H 0.5688 0.3629 0.8008 0.120 Uiso 1 1 calc R . .
H13C H 0.5383 0.3765 0.6711 0.120 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn2 0.0383(9) 0.0599(10) 0.0735(12) -0.0310(9) -0.0072(8) -0.0128(7)
Sn1 0.0720(12) 0.0574(11) 0.0798(14) -0.0255(9) -0.0217(10) -0.0172(9)
Te1 0.0290(7) 0.0491(8) 0.0465(9) -0.0145(6) 0.0027(6) -0.0144(6)
O1 0.043(5) 0.061(5) 0.069(6) -0.018(5) -0.012(5) -0.021(5)
O2 0.037(4) 0.059(4) 0.061(4) -0.024(3) -0.008(3) -0.018(3)
O3 0.042(3) 0.057(3) 0.063(4) -0.023(3) -0.010(3) -0.018(3)
O4 0.034(4) 0.059(4) 0.054(4) -0.024(4) -0.005(4) -0.017(3)
C1 0.057(5) 0.080(5) 0.068(5) -0.013(5) -0.003(5) -0.010(5)
C2 0.058(5) 0.080(5) 0.070(5) -0.012(5) -0.003(5) -0.009(5)
C3 0.058(5) 0.080(5) 0.071(5) -0.008(5) -0.004(5) -0.011(5)
C4 0.051(4) 0.074(4) 0.066(4) -0.012(4) -0.003(4) -0.011(4)
C5 0.046(4) 0.068(4) 0.063(4) -0.018(4) -0.004(4) -0.013(4)
C6 0.048(4) 0.071(4) 0.065(4) -0.014(4) -0.004(4) -0.012(4)
C7 0.054(7) 0.081(7) 0.070(7) -0.012(7) -0.004(7) -0.006(6)
C8 0.060(8) 0.077(8) 0.080(8) -0.021(8) -0.018(8) -0.011(7)
C9 0.064(9) 0.075(9) 0.079(9) -0.026(8) -0.007(8) -0.011(8)
C10 0.053(8) 0.074(8) 0.080(8) -0.028(7) -0.004(8) -0.015(7)
C11 0.063(9) 0.071(9) 0.073(9) -0.023(8) -0.012(8) -0.019(8)
C12 0.085(9) 0.079(8) 0.084(9) -0.031(8) -0.012(8) -0.007(8)
C13 0.067(8) 0.072(7) 0.090(8) -0.014(7) -0.013(7) -0.022(7)

_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
Sn2 O2 1.962(14) . ?
Sn2 C8 2.04(3) . ?
Sn2 C10 2.05(2) . ?
Sn2 C9 2.10(3) . ?
Sn2 O3 2.955(13) . ?
Sn1 O3 1.950(14) . ?
Sn1 C13 2.06(3) . ?
Sn1 C11 2.07(2) . ?
Sn1 C12 2.10(3) . ?
Te1 O3 1.842(14) . ?
Te1 O2 1.844(13) . ?
Te1 O4 1.900(14) . ?
Te1 O1 1.902(14) . ?
Te1 O4 1.913(14) 2_676 ?
Te1 C5 2.092(17) . ?
Te1 Te1 2.961(3) 2_676 ?
O4 Te1 1.913(14) 2_676 ?
C1 C2 1.26(3) . ?
C1 C6 1.51(3) . ?
C2 C3 1.41(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.39(3) . ?
C5 C6 1.30(3) . ?
C6 C7 1.27(3) . ?

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
O2 Sn2 C8 106.6(8) . . ?
O2 Sn2 C10 107.0(9) . . ?
C8 Sn2 C10 117.4(11) . . ?
O2 Sn2 C9 94.6(8) . . ?
C8 Sn2 C9 114.0(11) . . ?
C10 Sn2 C9 114.1(11) . . ?
O2 Sn2 O3 59.9(5) . . ?
C8 Sn2 O3 74.6(8) . . ?
C10 Sn2 O3 79.0(8) . . ?
C9 Sn2 O3 154.3(8) . . ?
O3 Sn1 C13 109.2(9) . . ?
O3 Sn1 C11 97.7(9) . . ?
C13 Sn1 C11 113.6(11) . . ?
O3 Sn1 C12 106.5(9) . . ?
C13 Sn1 C12 113.8(12) . . ?
C11 Sn1 C12 114.5(11) . . ?
O3 Te1 O2 89.7(6) . . ?
O3 Te1 O4 171.2(6) . . ?
O2 Te1 O4 89.4(6) . . ?
O3 Te1 O1 89.2(6) . . ?
O2 Te1 O1 174.7(6) . . ?
O4 Te1 O1 90.9(6) . . ?
O3 Te1 O4 93.1(6) . 2_676 ?
O2 Te1 O4 88.0(6) . 2_676 ?
O4 Te1 O4 78.1(6) . 2_676 ?
O1 Te1 O4 86.9(6) . 2_676 ?
O3 Te1 C5 93.7(8) . . ?
O2 Te1 C5 93.4(8) . . ?
O4 Te1 C5 95.1(7) . . ?
O1 Te1 C5 91.9(8) . . ?
O4 Te1 C5 173.1(7) 2_676 . ?
O3 Te1 Te1 132.0(5) . 2_676 ?
O2 Te1 Te1 88.3(5) . 2_676 ?
O4 Te1 Te1 39.2(4) . 2_676 ?
O1 Te1 Te1 88.6(5) . 2_676 ?
O4 Te1 Te1 38.9(4) 2_676 2_676 ?
C5 Te1 Te1 134.3(6) . 2_676 ?
Te1 O2 Sn2 124.5(7) . . ?
Te1 O3 Sn1 130.9(8) . . ?
Te1 O3 Sn2 85.9(5) . . ?
Sn1 O3 Sn2 133.5(6) . . ?
Te1 O4 Te1 101.9(6) . 2_676 ?
C2 C1 C6 118.1(16) . . ?
C1 C2 C3 125.3(17) . . ?
C4 C3 C2 116.6(15) . . ?
C3 C4 C5 118.8(16) . . ?
C6 C5 C4 124.8(17) . . ?
C6 C5 Te1 124.3(15) . . ?
C4 C5 Te1 110.9(14) . . ?
C7 C6 C5 126(2) . . ?
C7 C6 C1 118(2) . . ?
C5 C6 C1 116.3(15) . . ?

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
O3 Te1 O2 Sn2 2.2(10) . . . . ?
O4 Te1 O2 Sn2 -169.0(10) . . . . ?
O1 Te1 O2 Sn2 -76(7) . . . . ?
O4 Te1 O2 Sn2 -90.9(10) 2_676 . . . ?
C5 Te1 O2 Sn2 95.9(11) . . . . ?
Te1 Te1 O2 Sn2 -129.8(9) 2_676 . . . ?
C8 Sn2 O2 Te1 -62.0(12) . . . . ?
C10 Sn2 O2 Te1 64.4(12) . . . . ?
C9 Sn2 O2 Te1 -178.7(12) . . . . ?
O3 Sn2 O2 Te1 -1.6(7) . . . . ?
O2 Te1 O3 Sn1 -149.4(11) . . . . ?
O4 Te1 O3 Sn1 -65(4) . . . . ?
O1 Te1 O3 Sn1 25.4(11) . . . . ?
O4 Te1 O3 Sn1 -61.5(10) 2_676 . . . ?
C5 Te1 O3 Sn1 117.2(11) . . . . ?
Te1 Te1 O3 Sn1 -62.0(11) 2_676 . . . ?
O2 Te1 O3 Sn2 -1.2(5) . . . . ?
O4 Te1 O3 Sn2 83(4) . . . . ?
O1 Te1 O3 Sn2 173.6(6) . . . . ?
O4 Te1 O3 Sn2 86.7(5) 2_676 . . . ?
C5 Te1 O3 Sn2 -94.6(7) . . . . ?
Te1 Te1 O3 Sn2 86.2(5) 2_676 . . . ?
C13 Sn1 O3 Te1 -69.2(13) . . . . ?
C11 Sn1 O3 Te1 172.5(12) . . . . ?
C12 Sn1 O3 Te1 54.0(14) . . . . ?
C13 Sn1 O3 Sn2 157.1(11) . . . . ?
C11 Sn1 O3 Sn2 38.8(12) . . . . ?
C12 Sn1 O3 Sn2 -79.6(12) . . . . ?
O2 Sn2 O3 Te1 1.3(6) . . . . ?
C8 Sn2 O3 Te1 121.5(9) . . . . ?
C10 Sn2 O3 Te1 -115.8(9) . . . . ?
C9 Sn2 O3 Te1 8(2) . . . . ?
O2 Sn2 O3 Sn1 148.0(12) . . . . ?
C8 Sn2 O3 Sn1 -91.8(12) . . . . ?
C10 Sn2 O3 Sn1 30.9(12) . . . . ?
C9 Sn2 O3 Sn1 154.6(19) . . . . ?
O3 Te1 O4 Te1 4(4) . . . 2_676 ?
O2 Te1 O4 Te1 88.0(7) . . . 2_676 ?
O1 Te1 O4 Te1 -86.7(7) . . . 2_676 ?
O4 Te1 O4 Te1 0.000(2) 2_676 . . 2_676 ?
C5 Te1 O4 Te1 -178.6(7) . . . 2_676 ?
C6 C1 C2 C3 0.5(18) . . . . ?
C1 C2 C3 C4 1.2(19) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
C3 C4 C5 Te1 -179.4(16) . . . . ?
O3 Te1 C5 C6 128(2) . . . . ?
O2 Te1 C5 C6 38(2) . . . . ?
O4 Te1 C5 C6 -52(2) . . . . ?
O1 Te1 C5 C6 -143(2) . . . . ?
O4 Te1 C5 C6 -63(7) 2_676 . . . ?
Te1 Te1 C5 C6 -53(2) 2_676 . . . ?
O3 Te1 C5 C4 -52.4(17) . . . . ?
O2 Te1 C5 C4 -142.3(16) . . . . ?
O4 Te1 C5 C4 128.0(16) . . . . ?
O1 Te1 C5 C4 36.9(17) . . . . ?
O4 Te1 C5 C4 117(6) 2_676 . . . ?
Te1 Te1 C5 C4 126.8(14) 2_676 . . . ?
C4 C5 C6 C7 -178(3) . . . . ?
Te1 C5 C6 C7 2(4) . . . . ?
C4 C5 C6 C1 1(4) . . . . ?
Te1 C5 C6 C1 -179.0(14) . . . . ?
C2 C1 C6 C7 177(2) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10C O1 0.96 2.45 3.39(3) 167.7 1_655

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         2.434
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.302


_database_code_depnum_ccdc_archive 'CCDC 917172'