# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
J.Kubel
P.J.W.Elder
H.A.Jenkins
I.Vargas-Baca
_publ_contact_author_name        'Ignacio Vargas-Baca'
_publ_contact_author_email       vargas@chemistry.mcmaster.ca

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 785131'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H52 N4 O4 Te4'
_chemical_formula_sum            'C32 H52 N4 O4 Te4'
_chemical_formula_weight         1067.18

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'
N N 0.0061 0.0033 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I4(1)/a '
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   13.7474(6)
_cell_length_b                   13.7474(6)
_cell_length_c                   20.6961(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3911.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      33.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_max          0.234
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_T_max  0.7762
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            37738
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         33.86
_reflns_number_total             3805
_reflns_number_gt                3317
_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    'WINGX (Farrugia, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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^)+(0.0272P)^2^+12.5697P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3805
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Te1 Te 0.600617(9) 0.924551(9) 0.142030(7) 0.01536(4) Uani 1 1 d . . .
O1 O 0.46212(11) 1.01559(12) 0.15672(8) 0.0200(3) Uani 1 1 d . . .
N1 N 0.73927(12) 0.85161(12) 0.14004(9) 0.0162(3) Uani 1 1 d . . .
C1 C 0.67553(14) 0.99316(14) 0.21816(10) 0.0147(3) Uani 1 1 d . . .
C2 C 0.63681(14) 1.07905(14) 0.25711(10) 0.0160(3) Uani 1 1 d . . .
C3 C 0.71161(17) 1.11081(17) 0.30795(13) 0.0248(4) Uani 1 1 d . . .
H3A H 0.7207 1.0584 0.3395 0.037 Uiso 1 1 calc R . .
H3B H 0.6881 1.1693 0.3301 0.037 Uiso 1 1 calc R . .
H3C H 0.7737 1.1250 0.2867 0.037 Uiso 1 1 calc R . .
C4 C 0.54284(17) 1.05164(17) 0.29292(12) 0.0229(4) Uani 1 1 d . . .
H4A H 0.4929 1.0330 0.2615 0.034 Uiso 1 1 calc R . .
H4B H 0.5200 1.1075 0.3181 0.034 Uiso 1 1 calc R . .
H4C H 0.5557 0.9969 0.3220 0.034 Uiso 1 1 calc R . .
C5 C 0.61783(17) 1.16527(15) 0.21108(12) 0.0211(4) Uani 1 1 d . . .
H5A H 0.6780 1.1818 0.1882 0.032 Uiso 1 1 calc R . .
H5B H 0.5958 1.2216 0.2361 0.032 Uiso 1 1 calc R . .
H5C H 0.5676 1.1472 0.1797 0.032 Uiso 1 1 calc R . .
C6 C 0.76515(14) 0.95286(15) 0.22680(10) 0.0166(3) Uani 1 1 d . . .
C7 C 0.79955(14) 0.87574(14) 0.18611(11) 0.0163(3) Uani 1 1 d . . .
C8 C 0.89636(15) 0.82858(17) 0.19294(12) 0.0222(4) Uani 1 1 d . . .
H8A H 0.8878 0.7582 0.1982 0.033 Uiso 1 1 calc R . .
H8B H 0.9297 0.8550 0.2309 0.033 Uiso 1 1 calc R . .
H8C H 0.9354 0.8414 0.1542 0.033 Uiso 1 1 calc R . .
H6A H 0.8080(19) 0.9726(19) 0.2587(14) 0.012(6) 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
Te1 0.01325(6) 0.01616(6) 0.01667(7) -0.00436(4) -0.00165(4) -0.00008(4)
O1 0.0165(6) 0.0213(7) 0.0221(8) -0.0073(6) -0.0077(6) 0.0030(5)
N1 0.0147(7) 0.0144(7) 0.0196(8) -0.0033(6) 0.0020(6) 0.0002(5)
C1 0.0165(8) 0.0136(7) 0.0140(8) -0.0006(6) -0.0007(7) -0.0022(6)
C2 0.0160(8) 0.0160(8) 0.0159(9) -0.0034(7) -0.0002(7) 0.0000(6)
C3 0.0252(10) 0.0245(10) 0.0246(11) -0.0111(9) -0.0046(9) 0.0022(8)
C4 0.0223(9) 0.0275(10) 0.0188(10) -0.0030(8) 0.0055(8) -0.0023(8)
C5 0.0250(10) 0.0146(8) 0.0236(11) -0.0015(8) 0.0014(8) 0.0004(7)
C6 0.0159(8) 0.0177(8) 0.0162(9) -0.0005(7) -0.0015(7) 0.0011(6)
C7 0.0148(8) 0.0160(8) 0.0182(9) 0.0005(7) 0.0000(7) 0.0007(6)
C8 0.0145(8) 0.0266(10) 0.0254(11) 0.0017(9) -0.0010(8) 0.0053(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
Te1 C1 2.105(2) . ?
Te1 N1 2.1541(17) . ?
Te1 O1 2.2987(15) . ?
O1 N1 1.355(2) 12_766 ?
N1 C7 1.306(3) . ?
N1 O1 1.355(2) 15_565 ?
C1 C6 1.363(3) . ?
C1 C2 1.526(3) . ?
C2 C3 1.535(3) . ?
C2 C4 1.536(3) . ?
C2 C5 1.543(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.434(3) . ?
C6 H6A 0.93(3) . ?
C7 C8 1.487(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C1 Te1 N1 77.88(7) . . ?
C1 Te1 O1 93.57(7) . . ?
N1 Te1 O1 171.45(6) . . ?
N1 O1 Te1 107.20(11) 12_766 . ?
C7 N1 O1 121.08(17) . 15_565 ?
C7 N1 Te1 115.43(14) . . ?
O1 N1 Te1 123.44(13) 15_565 . ?
C6 C1 C2 124.11(18) . . ?
C6 C1 Te1 111.00(14) . . ?
C2 C1 Te1 124.85(14) . . ?
C1 C2 C3 110.41(17) . . ?
C1 C2 C4 111.01(16) . . ?
C3 C2 C4 107.60(19) . . ?
C1 C2 C5 109.11(17) . . ?
C3 C2 C5 108.54(17) . . ?
C4 C2 C5 110.12(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C7 121.45(19) . . ?
C1 C6 H6A 123.4(17) . . ?
C7 C6 H6A 115.2(17) . . ?
N1 C7 C6 114.02(18) . . ?
N1 C7 C8 121.78(19) . . ?
C6 C7 C8 124.16(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.118