# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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data_Ce[ArOSeO]2(bipy)_Ar=2,4-tBu2C6H2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H88 Ce N2 O4 Se2'
_chemical_formula_sum            'C66 H88 Ce N2 O4 Se2'
_chemical_formula_weight         1271.42

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   22.8320(16)
_cell_length_b                   10.6765(7)
_cell_length_c                   26.0860(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2550(10)
_cell_angle_gamma                90.00
_cell_volume                     6214.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_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  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32803
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6370
_reflns_number_gt                5199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0190P)²+13.4504P] 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         6370
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Ce1 Ce 0.5000 0.385553(19) 0.2500 0.01299(6) Uani 1 2 d S . .
Se1 Se 0.536279(11) 0.15022(2) 0.196408(10) 0.01422(7) Uani 1 1 d . . .
C15 C 0.55558(10) 0.3726(2) 0.14125(10) 0.0155(5) Uani 1 1 d . . .
O2 O 0.53249(7) 0.42738(16) 0.17849(7) 0.0162(4) Uani 1 1 d . . .
C19 C 0.59786(11) 0.3718(3) 0.06408(10) 0.0189(6) Uani 1 1 d . . .
H19 H 0.6095 0.4167 0.0364 0.023 Uiso 1 1 calc R . .
C16 C 0.56364(11) 0.2418(2) 0.14254(10) 0.0153(5) Uani 1 1 d . . .
C20 C 0.57251(11) 0.4400(2) 0.09977(10) 0.0155(5) Uani 1 1 d . . .
C27 C 0.49478(12) 0.6091(3) 0.08755(11) 0.0236(6) Uani 1 1 d . . .
H27A H 0.4882 0.6999 0.0865 0.035 Uiso 1 1 calc R . .
H27B H 0.4805 0.5734 0.1173 0.035 Uiso 1 1 calc R . .
H27C H 0.4728 0.5715 0.0548 0.035 Uiso 1 1 calc R . .
C25 C 0.56200(11) 0.5820(2) 0.09397(10) 0.0189(6) Uani 1 1 d . . .
C17 C 0.58805(11) 0.1777(3) 0.10587(11) 0.0191(6) Uani 1 1 d . . .
H17 H 0.5917 0.0891 0.1078 0.023 Uiso 1 1 calc R . .
C18 C 0.60717(12) 0.2425(3) 0.06636(11) 0.0204(6) Uani 1 1 d . . .
C26 C 0.58174(14) 0.6364(3) 0.04592(12) 0.0272(7) Uani 1 1 d . . .
H26A H 0.6247 0.6215 0.0490 0.041 Uiso 1 1 calc R . .
H26B H 0.5739 0.7267 0.0440 0.041 Uiso 1 1 calc R . .
H26C H 0.5592 0.5959 0.0141 0.041 Uiso 1 1 calc R . .
C24 C 0.65952(14) 0.2568(3) -0.01034(12) 0.0335(8) Uani 1 1 d . . .
H24A H 0.6261 0.3025 -0.0323 0.050 Uiso 1 1 calc R . .
H24B H 0.6801 0.2072 -0.0327 0.050 Uiso 1 1 calc R . .
H24C H 0.6877 0.3166 0.0101 0.050 Uiso 1 1 calc R . .
C23 C 0.58835(14) 0.0824(3) -0.00521(12) 0.0356(8) Uani 1 1 d . . .
H23A H 0.5748 0.0226 0.0183 0.053 Uiso 1 1 calc R . .
H23B H 0.6060 0.0367 -0.0308 0.053 Uiso 1 1 calc R . .
H23C H 0.5541 0.1318 -0.0236 0.053 Uiso 1 1 calc R . .
C21 C 0.63549(13) 0.1700(3) 0.02687(11) 0.0263(7) Uani 1 1 d . . .
C28 C 0.59748(13) 0.6504(3) 0.14253(11) 0.0246(6) Uani 1 1 d . . .
H28A H 0.6405 0.6374 0.1450 0.037 Uiso 1 1 calc R . .
H28B H 0.5861 0.6173 0.1741 0.037 Uiso 1 1 calc R . .
H28C H 0.5885 0.7402 0.1395 0.037 Uiso 1 1 calc R . .
N1 N 0.44620(10) 0.5983(2) 0.21727(9) 0.0230(5) Uani 1 1 d . . .
C2 C 0.60889(10) 0.1247(2) 0.24821(10) 0.0145(5) Uani 1 1 d . . .
C1 C 0.61837(10) 0.1996(2) 0.29370(10) 0.0137(5) Uani 1 1 d . . .
C3 C 0.64694(11) 0.0276(2) 0.24155(10) 0.0148(5) Uani 1 1 d . . .
H3 H 0.6391 -0.0192 0.2099 0.018 Uiso 1 1 calc R . .
C6 C 0.66410(11) 0.1602(2) 0.33672(10) 0.0157(5) Uani 1 1 d . . .
C4 C 0.69658(11) -0.0018(2) 0.28084(11) 0.0151(5) Uani 1 1 d . . .
C33 C 0.39657(13) 0.5929(3) 0.17981(12) 0.0301(7) Uani 1 1 d . . .
H33 H 0.3778 0.5139 0.1718 0.036 Uiso 1 1 calc R . .
C29 C 0.47232(14) 0.7105(3) 0.22891(12) 0.0287(7) Uani 1 1 d . . .
C22 C 0.68836(14) 0.0916(3) 0.05671(12) 0.0382(8) Uani 1 1 d . . .
H22A H 0.7177 0.1469 0.0786 0.057 Uiso 1 1 calc R . .
H22B H 0.7074 0.0478 0.0316 0.057 Uiso 1 1 calc R . .
H22C H 0.6737 0.0303 0.0790 0.057 Uiso 1 1 calc R . .
O1 O 0.58470(7) 0.30207(16) 0.29455(7) 0.0163(4) Uani 1 1 d . . .
C5 C 0.70214(11) 0.0638(2) 0.32761(11) 0.0168(6) Uani 1 1 d . . .
H5 H 0.7343 0.0415 0.3556 0.020 Uiso 1 1 calc R . .
C7 C 0.74234(11) -0.1006(2) 0.27188(11) 0.0185(6) Uani 1 1 d . . .
C9 C 0.79129(12) -0.0364(3) 0.24906(12) 0.0258(7) Uani 1 1 d . . .
H9A H 0.8201 -0.0992 0.2425 0.039 Uiso 1 1 calc R . .
H9B H 0.8120 0.0260 0.2741 0.039 Uiso 1 1 calc R . .
H9C H 0.7730 0.0051 0.2160 0.039 Uiso 1 1 calc R . .
C11 C 0.67329(12) 0.2206(2) 0.39150(11) 0.0205(6) Uani 1 1 d . . .
C10 C 0.77230(13) -0.1655(3) 0.32283(12) 0.0298(7) Uani 1 1 d . . .
H10A H 0.7417 -0.2063 0.3383 0.045 Uiso 1 1 calc R . .
H10B H 0.7939 -0.1035 0.3475 0.045 Uiso 1 1 calc R . .
H10C H 0.8006 -0.2286 0.3154 0.045 Uiso 1 1 calc R . .
C8 C 0.71268(13) -0.2004(3) 0.23312(12) 0.0280(7) Uani 1 1 d . . .
H8A H 0.7418 -0.2662 0.2306 0.042 Uiso 1 1 calc R . .
H8B H 0.6985 -0.1622 0.1985 0.042 Uiso 1 1 calc R . .
H8C H 0.6787 -0.2368 0.2453 0.042 Uiso 1 1 calc R . .
C14 C 0.70893(14) 0.1341(3) 0.43414(11) 0.0288(7) Uani 1 1 d . . .
H14A H 0.6895 0.0519 0.4320 0.043 Uiso 1 1 calc R . .
H14B H 0.7101 0.1708 0.4688 0.043 Uiso 1 1 calc R . .
H14C H 0.7499 0.1247 0.4288 0.043 Uiso 1 1 calc R . .
C12 C 0.61269(14) 0.2467(3) 0.40681(12) 0.0324(7) Uani 1 1 d . . .
H12A H 0.5908 0.3109 0.3835 0.049 Uiso 1 1 calc R . .
H12B H 0.6199 0.2763 0.4432 0.049 Uiso 1 1 calc R . .
H12C H 0.5890 0.1694 0.4035 0.049 Uiso 1 1 calc R . .
C13 C 0.70920(16) 0.3421(3) 0.39289(13) 0.0374(8) Uani 1 1 d . . .
H13A H 0.7498 0.3227 0.3886 0.056 Uiso 1 1 calc R . .
H13B H 0.7113 0.3842 0.4266 0.056 Uiso 1 1 calc R . .
H13C H 0.6895 0.3972 0.3644 0.056 Uiso 1 1 calc R . .
C30 C 0.44942(18) 0.8185(3) 0.20207(15) 0.0426(9) Uani 1 1 d . . .
H30 H 0.4690 0.8966 0.2103 0.051 Uiso 1 1 calc R . .
C32 C 0.37095(15) 0.6967(3) 0.15188(14) 0.0405(9) Uani 1 1 d . . .
H32 H 0.3355 0.6891 0.1254 0.049 Uiso 1 1 calc R . .
C31 C 0.39833(19) 0.8110(3) 0.16362(16) 0.0497(11) Uani 1 1 d . . .
H31 H 0.3820 0.8841 0.1452 0.060 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
Ce1 O2 2.1947(17) 2_655 ?
Ce1 O2 2.1947(17) . ?
Ce1 O1 2.2205(17) 2_655 ?
Ce1 O1 2.2205(17) . ?
Ce1 N1 2.637(2) 2_655 ?
Ce1 N1 2.637(2) . ?
Ce1 Se1 3.0732(3) . ?
Ce1 Se1 3.0732(3) 2_655 ?
Se1 C16 1.922(3) . ?
Se1 C2 1.923(2) . ?
C15 O2 1.334(3) . ?
C15 C16 1.408(3) . ?
C15 C20 1.420(4) . ?
C19 C18 1.396(4) . ?
C19 C20 1.400(4) . ?
C16 C17 1.386(4) . ?
C20 C25 1.537(4) . ?
C27 C25 1.536(3) . ?
C25 C26 1.534(4) . ?
C25 C28 1.536(4) . ?
C17 C18 1.387(4) . ?
C18 C21 1.537(4) . ?
C24 C21 1.526(4) . ?
C23 C21 1.534(4) . ?
C21 C22 1.538(4) . ?
N1 C33 1.331(4) . ?
N1 C29 1.344(4) . ?
C2 C3 1.387(3) . ?
C2 C1 1.409(4) . ?
C1 O1 1.340(3) . ?
C1 C6 1.424(4) . ?
C3 C4 1.393(4) . ?
C6 C5 1.399(4) . ?
C6 C11 1.541(4) . ?
C4 C5 1.389(4) . ?
C4 C7 1.537(3) . ?
C33 C32 1.386(4) . ?
C29 C30 1.391(4) . ?
C29 C29 1.489(7) 2_655 ?
C7 C8 1.525(4) . ?
C7 C10 1.526(4) . ?
C7 C9 1.535(4) . ?
C11 C13 1.531(4) . ?
C11 C14 1.539(4) . ?
C11 C12 1.545(4) . ?
C30 C31 1.370(5) . ?
C32 C31 1.376(5) . ?

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 Ce1 O2 156.52(9) 2_655 . ?
O2 Ce1 O1 96.46(6) 2_655 2_655 ?
O2 Ce1 O1 92.91(6) . 2_655 ?
O2 Ce1 O1 92.91(6) 2_655 . ?
O2 Ce1 O1 96.46(6) . . ?
O1 Ce1 O1 132.67(9) 2_655 . ?
O2 Ce1 N1 76.57(6) 2_655 2_655 ?
O2 Ce1 N1 83.20(6) . 2_655 ?
O1 Ce1 N1 144.03(7) 2_655 2_655 ?
O1 Ce1 N1 83.24(7) . 2_655 ?
O2 Ce1 N1 83.20(6) 2_655 . ?
O2 Ce1 N1 76.57(6) . . ?
O1 Ce1 N1 83.24(7) 2_655 . ?
O1 Ce1 N1 144.03(7) . . ?
N1 Ce1 N1 61.02(11) 2_655 . ?
O2 Ce1 Se1 136.50(4) 2_655 . ?
O2 Ce1 Se1 66.88(4) . . ?
O1 Ce1 Se1 73.90(4) 2_655 . ?
O1 Ce1 Se1 67.73(4) . . ?
N1 Ce1 Se1 134.40(5) 2_655 . ?
N1 Ce1 Se1 135.16(5) . . ?
O2 Ce1 Se1 66.88(4) 2_655 2_655 ?
O2 Ce1 Se1 136.50(4) . 2_655 ?
O1 Ce1 Se1 67.73(4) 2_655 2_655 ?
O1 Ce1 Se1 73.90(4) . 2_655 ?
N1 Ce1 Se1 135.16(5) 2_655 2_655 ?
N1 Ce1 Se1 134.40(5) . 2_655 ?
Se1 Ce1 Se1 70.320(11) . 2_655 ?
C16 Se1 C2 102.74(10) . . ?
C16 Se1 Ce1 94.43(8) . . ?
C2 Se1 Ce1 94.11(8) . . ?
O2 C15 C16 119.1(2) . . ?
O2 C15 C20 123.1(2) . . ?
C16 C15 C20 117.7(2) . . ?
C15 O2 Ce1 141.87(16) . . ?
C18 C19 C20 124.5(3) . . ?
C17 C16 C15 122.9(2) . . ?
C17 C16 Se1 119.6(2) . . ?
C15 C16 Se1 117.46(18) . . ?
C19 C20 C15 117.5(2) . . ?
C19 C20 C25 121.7(2) . . ?
C15 C20 C25 120.8(2) . . ?
C26 C25 C27 107.4(2) . . ?
C26 C25 C28 107.4(2) . . ?
C27 C25 C28 109.9(2) . . ?
C26 C25 C20 112.8(2) . . ?
C27 C25 C20 109.2(2) . . ?
C28 C25 C20 110.1(2) . . ?
C16 C17 C18 120.2(2) . . ?
C17 C18 C19 117.1(2) . . ?
C17 C18 C21 119.4(3) . . ?
C19 C18 C21 123.5(2) . . ?
C24 C21 C23 109.2(3) . . ?
C24 C21 C18 112.3(2) . . ?
C23 C21 C18 109.1(2) . . ?
C24 C21 C22 107.6(2) . . ?
C23 C21 C22 109.2(3) . . ?
C18 C21 C22 109.4(2) . . ?
C33 N1 C29 118.2(3) . . ?
C33 N1 Ce1 117.75(19) . . ?
C29 N1 Ce1 122.75(19) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 Se1 119.18(19) . . ?
C1 C2 Se1 117.82(18) . . ?
O1 C1 C2 119.4(2) . . ?
O1 C1 C6 123.7(2) . . ?
C2 C1 C6 116.9(2) . . ?
C2 C3 C4 120.7(2) . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C11 119.9(2) . . ?
C1 C6 C11 122.7(2) . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 C7 122.8(2) . . ?
C3 C4 C7 121.1(2) . . ?
N1 C33 C32 123.4(3) . . ?
N1 C29 C30 121.5(3) . . ?
N1 C29 C29 115.68(18) . 2_655 ?
C30 C29 C29 122.8(2) . 2_655 ?
C1 O1 Ce1 139.28(16) . . ?
C4 C5 C6 125.2(2) . . ?
C8 C7 C10 108.3(2) . . ?
C8 C7 C9 108.2(2) . . ?
C10 C7 C9 108.2(2) . . ?
C8 C7 C4 111.1(2) . . ?
C10 C7 C4 111.9(2) . . ?
C9 C7 C4 109.1(2) . . ?
C13 C11 C14 107.0(2) . . ?
C13 C11 C6 110.1(2) . . ?
C14 C11 C6 111.5(2) . . ?
C13 C11 C12 110.2(2) . . ?
C14 C11 C12 106.7(2) . . ?
C6 C11 C12 111.2(2) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C32 C33 118.1(4) . . ?
C30 C31 C32 119.4(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 983005'
#######################################################################
#
#                 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_Hf[ArOSeO]2_Ar=2,4-tBuC6H2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H88 Hf1 O5 Se2, 4(C4 H8 O)'
_chemical_formula_sum            'C76 H120 Hf O9 Se2'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1514.13

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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_int_tables_number      15


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                   26.492(3)
_cell_length_b                   10.2565(10)
_cell_length_c                   30.459(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1420(10)
_cell_angle_gamma                90.00
_cell_volume                     7610.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.4
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            43101
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.52
_reflns_number_total             8717
_reflns_number_gt                7622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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. The crystal contained 
 disordered solvent likely to be four THF molecules per complex, which could 
 not be reasonably modelled. SQUEEZE was used to remove the effects of this 
 disordered solvent, and calculated total electron count in reasonable 
 agreement.  The formula therefor includes four THF molecules per complex. 
 One t-butyl group is rotationally disordered. 
;

_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)+(0.0369P)²+7.3443P] where P=(Fo²+2Fc²)/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         8717
_refine_ls_number_parameters     330
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_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
Hf1 Hf 0.5000 0.138507(13) 0.2500 0.02368(5) Uani 1 2 d S . .
Se1 Se 0.442543(10) -0.09545(2) 0.204085(8) 0.02546(6) Uani 1 1 d . . .
C15 C 0.37659(10) 0.1296(2) 0.17237(9) 0.0304(5) Uani 1 1 d . . .
O1 O 0.52686(7) 0.09476(16) 0.19902(6) 0.0293(4) Uani 1 1 d . . .
C17 C 0.33193(11) -0.0746(3) 0.13552(10) 0.0350(6) Uani 1 1 d . . .
H17 H 0.3344 -0.1664 0.1328 0.042 Uiso 1 1 calc R . .
C2 C 0.48202(10) -0.1007(2) 0.16281(8) 0.0264(5) Uani 1 1 d . . .
C16 C 0.37666(10) -0.0045(2) 0.16611(9) 0.0278(5) Uani 1 1 d . . .
C19 C 0.28292(12) 0.1238(3) 0.11504(11) 0.0419(7) Uani 1 1 d . . .
H19 H 0.2499 0.1688 0.0970 0.050 Uiso 1 1 calc R . .
C6 C 0.55123(11) -0.0078(3) 0.13884(9) 0.0333(6) Uani 1 1 d . . .
C1 C 0.52043(10) -0.0021(2) 0.16765(8) 0.0269(5) Uani 1 1 d . . .
C3 C 0.47306(11) -0.2030(2) 0.13076(8) 0.0312(5) Uani 1 1 d . . .
H3 H 0.4468 -0.2683 0.1286 0.037 Uiso 1 1 calc R . .
C21 C 0.23264(13) -0.0806(3) 0.07308(14) 0.0598(10) Uani 1 1 d . . .
C5 C 0.54070(12) -0.1114(3) 0.10701(10) 0.0381(6) Uani 1 1 d . . .
H5 H 0.5610 -0.1154 0.0873 0.046 Uiso 1 1 calc R . .
C4 C 0.50255(12) -0.2097(3) 0.10190(9) 0.0359(6) Uani 1 1 d . A .
C7 C 0.49295(14) -0.3196(3) 0.06488(10) 0.0465(7) Uani 1 1 d D . .
C18 C 0.28357(11) -0.0100(3) 0.10897(10) 0.0400(6) Uani 1 1 d . . .
C20 C 0.32698(11) 0.1973(3) 0.14560(10) 0.0393(6) Uani 1 1 d . . .
C25 C 0.32197(14) 0.3448(3) 0.15086(16) 0.0659(12) Uani 1 1 d . . .
C11 C 0.59439(13) 0.0979(3) 0.14295(12) 0.0440(7) Uani 1 1 d . . .
C27 C 0.33117(18) 0.3756(4) 0.20280(19) 0.0954(18) Uani 1 1 d . . .
H27A H 0.2996 0.3452 0.2091 0.143 Uiso 1 1 calc R . .
H27B H 0.3354 0.4700 0.2081 0.143 Uiso 1 1 calc R . .
H27C H 0.3644 0.3313 0.2244 0.143 Uiso 1 1 calc R . .
C14 C 0.56643(16) 0.2309(3) 0.12918(13) 0.0579(9) Uani 1 1 d . . .
H14A H 0.5401 0.2286 0.0959 0.087 Uiso 1 1 calc R . .
H14B H 0.5942 0.2979 0.1329 0.087 Uiso 1 1 calc R . .
H14C H 0.5471 0.2513 0.1499 0.087 Uiso 1 1 calc R . .
O3 O 0.5000 0.3527(2) 0.2500 0.0353(6) Uani 1 2 d S . .
O2 O 0.42167(7) 0.19134(17) 0.20248(6) 0.0338(4) Uani 1 1 d . . .
C29 C 0.51593(14) 0.4346(3) 0.21856(12) 0.0488(8) Uani 1 1 d . . .
H29A H 0.4925 0.4168 0.1847 0.059 Uiso 1 1 calc R . .
H29B H 0.5548 0.4194 0.2238 0.059 Uiso 1 1 calc R . .
C13 C 0.63795(14) 0.1028(4) 0.19454(14) 0.0628(10) Uani 1 1 d . . .
H13A H 0.6200 0.1204 0.2166 0.094 Uiso 1 1 calc R . .
H13B H 0.6644 0.1722 0.1972 0.094 Uiso 1 1 calc R . .
H13C H 0.6571 0.0189 0.2026 0.094 Uiso 1 1 calc R . .
C12 C 0.62342(16) 0.0706(4) 0.10902(15) 0.0695(11) Uani 1 1 d . . .
H12A H 0.6428 -0.0130 0.1174 0.104 Uiso 1 1 calc R . .
H12B H 0.6498 0.1404 0.1119 0.104 Uiso 1 1 calc R . .
H12C H 0.5962 0.0668 0.0761 0.104 Uiso 1 1 calc R . .
C24 C 0.24047(16) -0.2280(4) 0.07480(18) 0.0900(16) Uani 1 1 d . . .
H24A H 0.2717 -0.2497 0.0665 0.135 Uiso 1 1 calc R . .
H24B H 0.2072 -0.2694 0.0519 0.135 Uiso 1 1 calc R . .
H24C H 0.2476 -0.2597 0.1071 0.135 Uiso 1 1 calc R . .
C10 C 0.54686(19) -0.3864(5) 0.07272(19) 0.0775(17) Uani 0.887(6) 1 d P A 1
H10A H 0.5731 -0.3220 0.0706 0.116 Uiso 0.887(6) 1 calc PR A 1
H10B H 0.5407 -0.4536 0.0483 0.116 Uiso 0.887(6) 1 calc PR A 1
H10C H 0.5616 -0.4270 0.1044 0.116 Uiso 0.887(6) 1 calc PR A 1
C9 C 0.4675(2) -0.2599(5) 0.01467(13) 0.0709(15) Uani 0.887(6) 1 d P A 1
H9A H 0.4326 -0.2182 0.0102 0.106 Uiso 0.887(6) 1 calc PR A 1
H9B H 0.4612 -0.3288 -0.0092 0.106 Uiso 0.887(6) 1 calc PR A 1
H9C H 0.4926 -0.1948 0.0110 0.106 Uiso 0.887(6) 1 calc PR A 1
C28 C 0.26430(17) 0.3957(4) 0.1188(2) 0.113(2) Uani 1 1 d . . .
H28A H 0.2364 0.3478 0.1259 0.169 Uiso 1 1 calc R . .
H28B H 0.2581 0.3829 0.0852 0.169 Uiso 1 1 calc R . .
H28C H 0.2618 0.4888 0.1249 0.169 Uiso 1 1 calc R . .
C8 C 0.4525(2) -0.4226(4) 0.06779(17) 0.0797(18) Uani 0.887(6) 1 d P A 1
H8A H 0.4175 -0.3808 0.0632 0.120 Uiso 0.887(6) 1 calc PR A 1
H8B H 0.4676 -0.4647 0.0992 0.120 Uiso 0.887(6) 1 calc PR A 1
H8C H 0.4465 -0.4883 0.0429 0.120 Uiso 0.887(6) 1 calc PR A 1
C22 C 0.18312(15) -0.0510(5) 0.0860(2) 0.0948(17) Uani 1 1 d . . .
H22A H 0.1912 -0.0799 0.1188 0.142 Uiso 1 1 calc R . .
H22B H 0.1507 -0.0973 0.0640 0.142 Uiso 1 1 calc R . .
H22C H 0.1759 0.0430 0.0836 0.142 Uiso 1 1 calc R . .
C26 C 0.36428(18) 0.4166(4) 0.13602(19) 0.0999(19) Uani 1 1 d . . .
H26A H 0.3630 0.5103 0.1418 0.150 Uiso 1 1 calc R . .
H26B H 0.3554 0.4017 0.1020 0.150 Uiso 1 1 calc R . .
H26C H 0.4012 0.3834 0.1548 0.150 Uiso 1 1 calc R . .
C23 C 0.22200(18) -0.0315(5) 0.02244(15) 0.0990(17) Uani 1 1 d . . .
H23A H 0.2144 0.0623 0.0205 0.148 Uiso 1 1 calc R . .
H23B H 0.1903 -0.0776 -0.0008 0.148 Uiso 1 1 calc R . .
H23C H 0.2544 -0.0481 0.0153 0.148 Uiso 1 1 calc R . .
C30 C 0.5079(3) 0.5702(4) 0.2316(2) 0.119(2) Uani 1 1 d . . .
H30A H 0.5426 0.6195 0.2404 0.143 Uiso 1 1 calc R . .
H30B H 0.4796 0.6138 0.2039 0.143 Uiso 1 1 calc R . .
C8' C 0.5015(11) -0.4514(18) 0.0940(8) 0.036(6) Uiso 0.113(6) 1 d PD A 2
H8'1 H 0.5395 -0.4564 0.1174 0.055 Uiso 0.113(6) 1 calc PR A 2
H8'2 H 0.4939 -0.5255 0.0720 0.055 Uiso 0.113(6) 1 calc PR A 2
H8'3 H 0.4765 -0.4538 0.1106 0.055 Uiso 0.113(6) 1 calc PR A 2
C10' C 0.5407(12) -0.320(4) 0.0468(13) 0.060(9) Uiso 0.113(6) 1 d PD A 2
H10D H 0.5760 -0.3186 0.0742 0.090 Uiso 0.113(6) 1 calc PR A 2
H10E H 0.5376 -0.2427 0.0270 0.090 Uiso 0.113(6) 1 calc PR A 2
H10F H 0.5382 -0.3987 0.0278 0.090 Uiso 0.113(6) 1 calc PR A 2
C9' C 0.4353(9) -0.319(4) 0.0281(10) 0.065(10) Uiso 0.113(6) 1 d PD A 2
H9'1 H 0.4306 -0.3894 0.0052 0.097 Uiso 0.113(6) 1 calc PR A 2
H9'2 H 0.4278 -0.2349 0.0112 0.097 Uiso 0.113(6) 1 calc PR A 2
H9'3 H 0.4096 -0.3310 0.0437 0.097 Uiso 0.113(6) 1 calc PR A 2


_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
Hf1 O1 1.9966(17) 2_655 ?
Hf1 O1 1.9967(17) . ?
Hf1 O2 2.0817(17) . ?
Hf1 O2 2.0817(17) 2_655 ?
Hf1 O3 2.196(2) . ?
Hf1 Se1 2.8910(3) . ?
Hf1 Se1 2.8910(3) 2_655 ?
Se1 C16 1.915(2) . ?
Se1 C2 1.926(2) . ?
C15 O2 1.344(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.425(4) . ?
O1 C1 1.342(3) . ?
C17 C18 1.385(4) . ?
C17 C16 1.386(3) . ?
C2 C3 1.388(3) . ?
C2 C1 1.401(3) . ?
C19 C18 1.385(4) . ?
C19 C20 1.394(4) . ?
C6 C5 1.391(4) . ?
C6 C1 1.415(3) . ?
C6 C11 1.544(4) . ?
C3 C4 1.388(4) . ?
C21 C24 1.524(5) . ?
C21 C23 1.539(6) . ?
C21 C22 1.541(5) . ?
C21 C18 1.543(4) . ?
C5 C4 1.392(4) . ?
C4 C7 1.543(4) . ?
C7 C9' 1.499(18) . ?
C7 C10 1.516(5) . ?
C7 C8 1.532(6) . ?
C7 C9 1.535(5) . ?
C7 C10' 1.565(17) . ?
C7 C8' 1.584(16) . ?
C20 C25 1.533(4) . ?
C25 C27 1.536(7) . ?
C25 C28 1.545(5) . ?
C25 C26 1.550(6) . ?
C11 C14 1.530(5) . ?
C11 C12 1.537(4) . ?
C11 C13 1.542(5) . ?
O3 C29 1.456(3) 2_655 ?
O3 C29 1.456(3) . ?
C29 C30 1.485(5) . ?
C30 C30 1.338(8) 2_655 ?

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
O1 Hf1 O1 154.03(9) 2_655 . ?
O1 Hf1 O2 92.10(7) 2_655 . ?
O1 Hf1 O2 94.61(7) . . ?
O1 Hf1 O2 94.60(7) 2_655 2_655 ?
O1 Hf1 O2 92.10(7) . 2_655 ?
O2 Hf1 O2 149.83(10) . 2_655 ?
O1 Hf1 O3 102.99(5) 2_655 . ?
O1 Hf1 O3 102.99(5) . . ?
O2 Hf1 O3 74.91(5) . . ?
O2 Hf1 O3 74.91(5) 2_655 . ?
O1 Hf1 Se1 84.77(5) 2_655 . ?
O1 Hf1 Se1 73.63(5) . . ?
O2 Hf1 Se1 71.84(5) . . ?
O2 Hf1 Se1 138.06(5) 2_655 . ?
O3 Hf1 Se1 146.103(6) . . ?
O1 Hf1 Se1 73.63(5) 2_655 2_655 ?
O1 Hf1 Se1 84.77(5) . 2_655 ?
O2 Hf1 Se1 138.06(5) . 2_655 ?
O2 Hf1 Se1 71.84(5) 2_655 2_655 ?
O3 Hf1 Se1 146.102(6) . 2_655 ?
Se1 Hf1 Se1 67.795(12) . 2_655 ?
C16 Se1 C2 102.65(10) . . ?
C16 Se1 Hf1 93.98(7) . . ?
C2 Se1 Hf1 91.21(7) . . ?
O2 C15 C16 120.7(2) . . ?
O2 C15 C20 122.2(2) . . ?
C16 C15 C20 117.0(2) . . ?
C1 O1 Hf1 137.37(15) . . ?
C18 C17 C16 119.7(3) . . ?
C3 C2 C1 122.4(2) . . ?
C3 C2 Se1 119.55(19) . . ?
C1 C2 Se1 118.00(17) . . ?
C17 C16 C15 124.0(2) . . ?
C17 C16 Se1 119.28(19) . . ?
C15 C16 Se1 116.72(18) . . ?
C18 C19 C20 125.0(3) . . ?
C5 C6 C1 117.2(2) . . ?
C5 C6 C11 122.2(2) . . ?
C1 C6 C11 120.6(2) . . ?
O1 C1 C2 119.5(2) . . ?
O1 C1 C6 122.0(2) . . ?
C2 C1 C6 118.5(2) . . ?
C4 C3 C2 120.0(2) . . ?
C24 C21 C23 109.1(4) . . ?
C24 C21 C22 107.7(3) . . ?
C23 C21 C22 110.7(4) . . ?
C24 C21 C18 111.8(3) . . ?
C23 C21 C18 108.8(3) . . ?
C22 C21 C18 108.8(3) . . ?
C6 C5 C4 124.7(3) . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C7 121.8(3) . . ?
C5 C4 C7 120.9(3) . . ?
C9' C7 C10 137.8(14) . . ?
C9' C7 C8 61.1(15) . . ?
C10 C7 C8 108.4(4) . . ?
C9' C7 C9 48.2(14) . . ?
C10 C7 C9 110.8(3) . . ?
C8 C7 C9 106.8(3) . . ?
C9' C7 C4 111.7(14) . . ?
C10 C7 C4 109.9(3) . . ?
C8 C7 C4 112.3(3) . . ?
C9 C7 C4 108.6(3) . . ?
C9' C7 C10' 117.6(19) . . ?
C10 C7 C10' 38.1(14) . . ?
C8 C7 C10' 134.3(14) . . ?
C9 C7 C10' 75.5(14) . . ?
C4 C7 C10' 109.6(14) . . ?
C9' C7 C8' 107.7(17) . . ?
C10 C7 C8' 66.8(9) . . ?
C8 C7 C8' 47.8(9) . . ?
C9 C7 C8' 143.9(10) . . ?
C4 C7 C8' 105.5(9) . . ?
C10' C7 C8' 103.7(17) . . ?
C19 C18 C17 116.9(3) . . ?
C19 C18 C21 120.4(3) . . ?
C17 C18 C21 122.7(3) . . ?
C19 C20 C15 117.4(2) . . ?
C19 C20 C25 121.3(3) . . ?
C15 C20 C25 121.3(3) . . ?
C20 C25 C27 109.0(3) . . ?
C20 C25 C28 111.9(3) . . ?
C27 C25 C28 107.4(4) . . ?
C20 C25 C26 109.7(3) . . ?
C27 C25 C26 111.2(4) . . ?
C28 C25 C26 107.6(4) . . ?
C14 C11 C12 107.1(3) . . ?
C14 C11 C13 109.8(3) . . ?
C12 C11 C13 108.6(3) . . ?
C14 C11 C6 109.9(3) . . ?
C12 C11 C6 111.6(3) . . ?
C13 C11 C6 109.8(3) . . ?
C29 O3 C29 109.5(3) 2_655 . ?
C29 O3 Hf1 125.27(15) 2_655 . ?
C29 O3 Hf1 125.27(15) . . ?
C15 O2 Hf1 136.67(16) . . ?
O3 C29 C30 104.8(3) . . ?
C30 C30 C29 110.4(2) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.075

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.500 298 84 ' '
2 0.250 0.250 1.000 298 85 ' '
3 0.250 0.133 0.250 306 92 ' '
4 0.250 0.864 0.750 306 92 ' '
5 0.750 0.250 0.500 298 84 ' '
6 0.750 0.750 1.000 298 85 ' '
7 0.750 0.633 0.250 306 92 ' '
8 0.750 0.364 0.750 306 92 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 983006'
#######################################################################
#
#                 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_Th[ArOSeO]2(THF)2_Ar=2,4-tBu2C6H2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '(C64 H96 O6 Se2 Th), 2(C7 H8)'
_chemical_formula_sum            'C78 H112 O6 Se2 Th'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1535.64

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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'
_symmetry_int_tables_number      4


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

_cell_length_a                   10.6511(19)
_cell_length_b                   20.510(4)
_cell_length_c                   17.812(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.680(2)
_cell_angle_gamma                90.00
_cell_volume                     3764.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572
_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            43437
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.70
_reflns_number_total             17138
_reflns_number_gt                14960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0000P)²+0.0000P] 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   0.004(3)
_refine_ls_number_reflns         17138
_refine_ls_number_parameters     841
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.006
_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
Th1 Th 0.815087(11) 0.249770(6) 0.134063(6) 0.02493(3) Uani 1 1 d . . .
Se1 Se 0.60107(3) 0.266403(15) 0.232784(18) 0.02631(9) Uani 1 1 d . . .
Se2 Se 0.90385(3) 0.148376(17) 0.01112(2) 0.02688(8) Uani 1 1 d . . .
O1 O 0.8378(3) 0.33841(13) 0.21250(15) 0.0311(6) Uani 1 1 d . . .
O2 O 0.8064(3) 0.16839(13) 0.21857(16) 0.0342(7) Uani 1 1 d . . .
O3 O 0.6606(3) 0.19050(13) 0.05648(15) 0.0339(7) Uani 1 1 d . . .
O4 O 0.9333(2) 0.29039(11) 0.05701(13) 0.0312(6) Uani 1 1 d . . .
O5 O 1.0479(2) 0.23055(13) 0.21033(13) 0.0406(8) Uani 1 1 d . . .
O6 O 0.6563(3) 0.33117(14) 0.05143(15) 0.0387(7) Uani 1 1 d . . .
C1 C 0.8031(4) 0.36161(18) 0.2753(2) 0.0260(8) Uani 1 1 d . . .
C2 C 0.7004(4) 0.33295(18) 0.2973(2) 0.0258(8) Uani 1 1 d . . .
C3 C 0.6656(4) 0.3512(2) 0.3652(2) 0.0303(8) Uani 1 1 d . . .
H3 H 0.5929 0.3313 0.3777 0.036 Uiso 1 1 calc R . .
C4 C 0.7359(4) 0.39775(19) 0.4139(2) 0.0328(9) Uani 1 1 d . . .
C5 C 0.8342(4) 0.42857(19) 0.3889(2) 0.0388(9) Uani 1 1 d . . .
H5 H 0.8808 0.4623 0.4206 0.047 Uiso 1 1 calc R . .
C6 C 0.8694(4) 0.41351(18) 0.3206(2) 0.0326(9) Uani 1 1 d . . .
C7 C 0.7084(4) 0.4135(2) 0.4932(2) 0.0412(10) Uani 1 1 d . . .
C8 C 0.5704(6) 0.3953(3) 0.4943(3) 0.092(2) Uani 1 1 d . . .
H8A H 0.5531 0.4102 0.5430 0.137 Uiso 1 1 calc R . .
H8B H 0.5599 0.3479 0.4901 0.137 Uiso 1 1 calc R . .
H8C H 0.5091 0.4162 0.4505 0.137 Uiso 1 1 calc R . .
C9 C 0.8043(6) 0.3741(3) 0.5550(3) 0.084(2) Uani 1 1 d . . .
H9A H 0.8926 0.3814 0.5497 0.126 Uiso 1 1 calc R . .
H9B H 0.7830 0.3277 0.5482 0.126 Uiso 1 1 calc R . .
H9C H 0.7988 0.3881 0.6067 0.126 Uiso 1 1 calc R . .
C10 C 0.7292(5) 0.4850(2) 0.5138(3) 0.0604(13) Uani 1 1 d . . .
H10A H 0.8200 0.4965 0.5181 0.091 Uiso 1 1 calc R . .
H10B H 0.7082 0.4933 0.5634 0.091 Uiso 1 1 calc R . .
H10C H 0.6727 0.5115 0.4731 0.091 Uiso 1 1 calc R . .
C11 C 0.9745(5) 0.4531(2) 0.2950(3) 0.0460(12) Uani 1 1 d . . .
C12 C 0.9168(5) 0.4827(2) 0.2141(2) 0.0555(13) Uani 1 1 d . . .
H12A H 0.8838 0.4476 0.1770 0.083 Uiso 1 1 calc R . .
H12B H 0.9843 0.5069 0.1975 0.083 Uiso 1 1 calc R . .
H12C H 0.8456 0.5123 0.2165 0.083 Uiso 1 1 calc R . .
C13 C 1.0891(4) 0.4086(2) 0.2917(3) 0.0580(13) Uani 1 1 d . . .
H13A H 1.1274 0.3906 0.3433 0.087 Uiso 1 1 calc R . .
H13B H 1.1547 0.4339 0.2745 0.087 Uiso 1 1 calc R . .
H13C H 1.0582 0.3729 0.2550 0.087 Uiso 1 1 calc R . .
C14 C 1.0272(5) 0.5094(2) 0.3510(3) 0.0640(14) Uani 1 1 d . . .
H14A H 0.9568 0.5401 0.3515 0.096 Uiso 1 1 calc R . .
H14B H 1.0961 0.5321 0.3339 0.096 Uiso 1 1 calc R . .
H14C H 1.0624 0.4920 0.4034 0.096 Uiso 1 1 calc R . .
C15 C 0.7531(4) 0.15139(19) 0.2765(2) 0.0286(9) Uani 1 1 d . . .
C16 C 0.6622(3) 0.19157(17) 0.2969(2) 0.0238(8) Uani 1 1 d . . .
C17 C 0.6158(3) 0.17959(18) 0.36185(19) 0.0276(8) Uani 1 1 d . . .
H17 H 0.5531 0.2080 0.3738 0.033 Uiso 1 1 calc R . .
C18 C 0.6599(4) 0.12707(19) 0.4088(2) 0.0325(9) Uani 1 1 d . . .
C19 C 0.7422(4) 0.0833(2) 0.3844(2) 0.0356(9) Uani 1 1 d . . .
H19 H 0.7681 0.0450 0.4143 0.043 Uiso 1 1 calc R . .
C20 C 0.7882(4) 0.09262(19) 0.3190(2) 0.0338(9) Uani 1 1 d . . .
C21 C 0.6183(5) 0.1154(2) 0.4847(2) 0.0460(11) Uani 1 1 d . . .
C22 C 0.6227(6) 0.0443(3) 0.5066(3) 0.0743(17) Uani 1 1 d . . .
H22A H 0.5893 0.0388 0.5526 0.111 Uiso 1 1 calc R . .
H22B H 0.7125 0.0287 0.5179 0.111 Uiso 1 1 calc R . .
H22C H 0.5692 0.0191 0.4634 0.111 Uiso 1 1 calc R . .
C23 C 0.4837(6) 0.1382(4) 0.4789(4) 0.137(4) Uani 1 1 d . . .
H23A H 0.4243 0.1180 0.4338 0.206 Uiso 1 1 calc R . .
H23B H 0.4800 0.1858 0.4730 0.206 Uiso 1 1 calc R . .
H23C H 0.4581 0.1261 0.5261 0.206 Uiso 1 1 calc R . .
C24 C 0.7151(7) 0.1502(3) 0.5494(3) 0.108(3) Uani 1 1 d . . .
H24A H 0.7072 0.1974 0.5410 0.162 Uiso 1 1 calc R . .
H24B H 0.8032 0.1363 0.5497 0.162 Uiso 1 1 calc R . .
H24C H 0.6974 0.1394 0.5993 0.162 Uiso 1 1 calc R . .
C25 C 0.8651(5) 0.0390(2) 0.2906(3) 0.0511(12) Uani 1 1 d . . .
C26 C 0.7849(6) 0.0169(2) 0.2102(3) 0.0765(17) Uani 1 1 d . . .
H26A H 0.8298 -0.0191 0.1916 0.115 Uiso 1 1 calc R . .
H26B H 0.7748 0.0534 0.1738 0.115 Uiso 1 1 calc R . .
H26C H 0.6992 0.0021 0.2140 0.115 Uiso 1 1 calc R . .
C27 C 0.9994(6) 0.0628(3) 0.2869(4) 0.0709(18) Uani 1 1 d . . .
H27A H 1.0467 0.0788 0.3381 0.106 Uiso 1 1 calc R . .
H27B H 0.9899 0.0981 0.2488 0.106 Uiso 1 1 calc R . .
H27C H 1.0476 0.0267 0.2714 0.106 Uiso 1 1 calc R . .
C28 C 0.8866(6) -0.0205(2) 0.3446(3) 0.0718(16) Uani 1 1 d . . .
H28A H 0.8024 -0.0384 0.3471 0.108 Uiso 1 1 calc R . .
H28B H 0.9355 -0.0073 0.3967 0.108 Uiso 1 1 calc R . .
H28C H 0.9356 -0.0538 0.3246 0.108 Uiso 1 1 calc R . .
C29 C 0.6296(3) 0.15229(18) -0.0067(2) 0.0274(8) Uani 1 1 d . . .
C30 C 0.7251(3) 0.13356(17) -0.04349(19) 0.0252(8) Uani 1 1 d . . .
C31 C 0.6959(3) 0.09999(17) -0.11287(19) 0.0268(8) Uani 1 1 d . . .
H31 H 0.7635 0.0881 -0.1363 0.032 Uiso 1 1 calc R . .
C32 C 0.5688(3) 0.08349(17) -0.14862(18) 0.0290(8) Uani 1 1 d . . .
C33 C 0.4746(3) 0.09730(17) -0.1091(2) 0.0284(8) Uani 1 1 d . . .
H33 H 0.3878 0.0842 -0.1321 0.034 Uiso 1 1 calc R . .
C34 C 0.5007(3) 0.12939(18) -0.0375(2) 0.0275(8) Uani 1 1 d . . .
C35 C 0.5308(4) 0.05001(18) -0.2290(2) 0.0330(8) Uani 1 1 d . . .
C36 C 0.4823(6) -0.0177(2) -0.2199(3) 0.0754(16) Uani 1 1 d . . .
H36A H 0.4156 -0.0157 -0.1909 0.113 Uiso 1 1 calc R . .
H36B H 0.5546 -0.0449 -0.1917 0.113 Uiso 1 1 calc R . .
H36C H 0.4452 -0.0366 -0.2713 0.113 Uiso 1 1 calc R . .
C37 C 0.4345(5) 0.0895(3) -0.2851(3) 0.0758(18) Uani 1 1 d . . .
H37A H 0.4131 0.0678 -0.3357 0.114 Uiso 1 1 calc R . .
H37B H 0.4709 0.1327 -0.2900 0.114 Uiso 1 1 calc R . .
H37C H 0.3557 0.0941 -0.2667 0.114 Uiso 1 1 calc R . .
C38 C 0.6509(6) 0.0407(3) -0.2621(3) 0.0747(18) Uani 1 1 d . . .
H38A H 0.6242 0.0197 -0.3131 0.112 Uiso 1 1 calc R . .
H38B H 0.7150 0.0133 -0.2268 0.112 Uiso 1 1 calc R . .
H38C H 0.6894 0.0833 -0.2675 0.112 Uiso 1 1 calc R . .
C39 C 0.3960(3) 0.13913(19) 0.0080(2) 0.0332(9) Uani 1 1 d . . .
C40 C 0.2690(3) 0.1043(2) -0.0321(2) 0.0452(11) Uani 1 1 d . . .
H40A H 0.2855 0.0576 -0.0356 0.068 Uiso 1 1 calc R . .
H40B H 0.2355 0.1223 -0.0843 0.068 Uiso 1 1 calc R . .
H40C H 0.2050 0.1110 -0.0018 0.068 Uiso 1 1 calc R . .
C41 C 0.4441(4) 0.1099(2) 0.0892(2) 0.0447(10) Uani 1 1 d . . .
H41A H 0.4604 0.0631 0.0849 0.067 Uiso 1 1 calc R . .
H41B H 0.3781 0.1161 0.1182 0.067 Uiso 1 1 calc R . .
H41C H 0.5247 0.1316 0.1166 0.067 Uiso 1 1 calc R . .
C42 C 0.3656(4) 0.2119(2) 0.0138(2) 0.0461(11) Uani 1 1 d . . .
H42A H 0.2965 0.2171 0.0406 0.069 Uiso 1 1 calc R . .
H42B H 0.3373 0.2305 -0.0385 0.069 Uiso 1 1 calc R . .
H42C H 0.4437 0.2347 0.0429 0.069 Uiso 1 1 calc R . .
C43 C 0.9714(3) 0.28117(18) -0.00913(19) 0.0260(8) Uani 1 1 d . . .
C44 C 0.9571(3) 0.22014(18) -0.04425(19) 0.0257(8) Uani 1 1 d . . .
C45 C 0.9908(3) 0.20838(18) -0.1142(2) 0.0291(8) Uani 1 1 d . . .
H45 H 0.9801 0.1661 -0.1366 0.035 Uiso 1 1 calc R . .
C46 C 1.0396(3) 0.2583(2) -0.15047(17) 0.0303(8) Uani 1 1 d D A .
C47 C 1.0588(4) 0.31881(18) -0.1123(2) 0.0324(9) Uani 1 1 d . . .
H47 H 1.0956 0.3530 -0.1357 0.039 Uiso 1 1 calc R . .
C48 C 1.0277(3) 0.33207(18) -0.0425(2) 0.0309(8) Uani 1 1 d . . .
C49 C 1.0728(3) 0.2491(3) -0.22939(17) 0.0402(8) Uani 1 1 d D . .
C50A C 1.0507(9) 0.1781(3) -0.2575(4) 0.056(3) Uani 0.692(9) 1 d PD A 1
H50A H 0.9585 0.1672 -0.2665 0.084 Uiso 0.692(9) 1 calc PR A 1
H50B H 1.1022 0.1489 -0.2180 0.084 Uiso 0.692(9) 1 calc PR A 1
H50C H 1.0773 0.1730 -0.3060 0.084 Uiso 0.692(9) 1 calc PR A 1
C51A C 1.2210(6) 0.2614(5) -0.2176(4) 0.061(3) Uani 0.692(9) 1 d PD A 1
H51A H 1.2429 0.2584 -0.2676 0.092 Uiso 0.692(9) 1 calc PR A 1
H51B H 1.2701 0.2286 -0.1820 0.092 Uiso 0.692(9) 1 calc PR A 1
H51C H 1.2430 0.3050 -0.1956 0.092 Uiso 0.692(9) 1 calc PR A 1
C52A C 0.9963(9) 0.2938(4) -0.2877(4) 0.064(3) Uani 0.692(9) 1 d PD A 1
H52A H 1.0256 0.2908 -0.3355 0.096 Uiso 0.692(9) 1 calc PR A 1
H52B H 1.0078 0.3386 -0.2679 0.096 Uiso 0.692(9) 1 calc PR A 1
H52C H 0.9043 0.2819 -0.2987 0.096 Uiso 0.692(9) 1 calc PR A 1
C53 C 1.0549(4) 0.39909(18) -0.0026(2) 0.0392(10) Uani 1 1 d . . .
C54 C 1.1178(5) 0.4466(2) -0.0485(3) 0.0539(12) Uani 1 1 d . . .
H54A H 1.0600 0.4531 -0.1003 0.081 Uiso 1 1 calc R . .
H54B H 1.2006 0.4286 -0.0533 0.081 Uiso 1 1 calc R . .
H54C H 1.1330 0.4885 -0.0212 0.081 Uiso 1 1 calc R . .
C55 C 1.1494(4) 0.3905(2) 0.0783(2) 0.0529(12) Uani 1 1 d . . .
H55A H 1.2301 0.3705 0.0726 0.079 Uiso 1 1 calc R . .
H55B H 1.1096 0.3623 0.1102 0.079 Uiso 1 1 calc R . .
H55C H 1.1685 0.4331 0.1033 0.079 Uiso 1 1 calc R . .
C56 C 0.9284(4) 0.4309(2) 0.0048(3) 0.0520(12) Uani 1 1 d . . .
H56A H 0.9476 0.4736 0.0298 0.078 Uiso 1 1 calc R . .
H56B H 0.8871 0.4030 0.0364 0.078 Uiso 1 1 calc R . .
H56C H 0.8697 0.4364 -0.0469 0.078 Uiso 1 1 calc R . .
C57 C 1.1630(4) 0.2130(2) 0.1843(2) 0.0533(12) Uani 1 1 d . . .
H57A H 1.1944 0.2508 0.1597 0.064 Uiso 1 1 calc R . .
H57B H 1.1435 0.1767 0.1464 0.064 Uiso 1 1 calc R . .
C58 C 1.2624(4) 0.1925(3) 0.2564(3) 0.0799(18) Uani 1 1 d . . .
H58A H 1.2582 0.1450 0.2650 0.096 Uiso 1 1 calc R . .
H58B H 1.3510 0.2041 0.2531 0.096 Uiso 1 1 calc R . .
C59 C 1.2264(4) 0.2294(4) 0.3191(3) 0.088(2) Uani 1 1 d . . .
H59A H 1.2658 0.2734 0.3243 0.105 Uiso 1 1 calc R . .
H59B H 1.2559 0.2063 0.3692 0.105 Uiso 1 1 calc R . .
C60 C 1.0808(4) 0.2340(3) 0.29532(19) 0.0538(14) Uani 1 1 d . . .
H60A H 1.0409 0.1974 0.3173 0.065 Uiso 1 1 calc R . .
H60B H 1.0509 0.2757 0.3129 0.065 Uiso 1 1 calc R . .
C61 C 0.5942(5) 0.3869(2) 0.0770(2) 0.0573(13) Uani 1 1 d . . .
H61A H 0.5345 0.3725 0.1082 0.069 Uiso 1 1 calc R . .
H61B H 0.6601 0.4164 0.1090 0.069 Uiso 1 1 calc R . .
C62 C 0.5232(6) 0.4198(3) 0.0073(3) 0.089(2) Uani 1 1 d . . .
H62A H 0.4319 0.4260 0.0093 0.107 Uiso 1 1 calc R . .
H62B H 0.5617 0.4634 0.0043 0.107 Uiso 1 1 calc R . .
C63 C 0.5267(7) 0.3833(3) -0.0593(3) 0.100(3) Uani 1 1 d . . .
H63A H 0.5579 0.4107 -0.0967 0.120 Uiso 1 1 calc R . .
H63B H 0.4390 0.3668 -0.0851 0.120 Uiso 1 1 calc R . .
C64 C 0.6177(5) 0.3277(2) -0.0324(2) 0.0466(12) Uani 1 1 d . . .
H64A H 0.5740 0.2857 -0.0495 0.056 Uiso 1 1 calc R . .
H64B H 0.6945 0.3315 -0.0538 0.056 Uiso 1 1 calc R . .
C65 C 1.2188(7) 0.3507(3) 0.5229(4) 0.107(2) Uani 1 1 d . . .
H65A H 1.2691 0.3559 0.4842 0.160 Uiso 1 1 calc R . .
H65B H 1.2759 0.3566 0.5750 0.160 Uiso 1 1 calc R . .
H65C H 1.1493 0.3833 0.5138 0.160 Uiso 1 1 calc R . .
C66 C 1.1617(5) 0.2847(3) 0.5163(3) 0.0614(14) Uani 1 1 d . . .
C67 C 1.2341(5) 0.2312(3) 0.5505(2) 0.0601(15) Uani 1 1 d . . .
H67 H 1.3220 0.2367 0.5786 0.072 Uiso 1 1 calc R . .
C68 C 1.1778(6) 0.1703(3) 0.5434(3) 0.0759(18) Uani 1 1 d . . .
H68 H 1.2270 0.1344 0.5687 0.091 Uiso 1 1 calc R . .
C69 C 1.0538(6) 0.1603(3) 0.5013(3) 0.0710(15) Uani 1 1 d . . .
H69 H 1.0174 0.1177 0.4957 0.085 Uiso 1 1 calc R . .
C70 C 0.9815(5) 0.2137(3) 0.4667(3) 0.0601(14) Uani 1 1 d . . .
H70 H 0.8945 0.2074 0.4374 0.072 Uiso 1 1 calc R . .
C71 C 1.0332(5) 0.2750(3) 0.4740(3) 0.0631(16) Uani 1 1 d . . .
H71 H 0.9820 0.3110 0.4504 0.076 Uiso 1 1 calc R . .
C72 C 0.6024(11) 0.2735(5) -0.2350(5) 0.185(5) Uani 1 1 d . . .
H72A H 0.6544 0.2504 -0.2648 0.277 Uiso 1 1 calc R . .
H72B H 0.5111 0.2608 -0.2539 0.277 Uiso 1 1 calc R . .
H72C H 0.6334 0.2620 -0.1800 0.277 Uiso 1 1 calc R . .
C73 C 0.6146(8) 0.3415(4) -0.2441(4) 0.095(2) Uani 1 1 d D . .
C74 C 0.7220(6) 0.3734(5) -0.2155(3) 0.106(3) Uani 1 1 d D . .
H74 H 0.7966 0.3493 -0.1897 0.127 Uiso 1 1 calc R . .
C75 C 0.7338(12) 0.4396(8) -0.2202(6) 0.204(8) Uani 1 1 d D . .
H75 H 0.8127 0.4616 -0.1973 0.245 Uiso 1 1 calc R . .
C76 C 0.6271(13) 0.4717(7) -0.2593(5) 0.171(5) Uani 1 1 d D . .
H76 H 0.6313 0.5174 -0.2668 0.205 Uiso 1 1 calc R . .
C77 C 0.5155(10) 0.4402(6) -0.2877(5) 0.149(5) Uani 1 1 d D . .
H77 H 0.4407 0.4642 -0.3137 0.179 Uiso 1 1 calc R . .
C78 C 0.5071(7) 0.3760(5) -0.2803(4) 0.105(3) Uani 1 1 d D . .
H78 H 0.4267 0.3543 -0.3000 0.126 Uiso 1 1 calc R . .
C50B C 0.9428(15) 0.2258(10) -0.2898(8) 0.069(6) Uani 0.308(9) 1 d PD A 2
H50D H 0.8782 0.2608 -0.2975 0.104 Uiso 0.308(9) 1 calc PR A 2
H50E H 0.9088 0.1870 -0.2696 0.104 Uiso 0.308(9) 1 calc PR A 2
H50F H 0.9617 0.2153 -0.3395 0.104 Uiso 0.308(9) 1 calc PR A 2
C51B C 1.1758(18) 0.1983(9) -0.2255(9) 0.070(8) Uani 0.308(9) 1 d PD A 2
H51D H 1.1980 0.1959 -0.2755 0.104 Uiso 0.308(9) 1 calc PR A 2
H51E H 1.1434 0.1558 -0.2135 0.104 Uiso 0.308(9) 1 calc PR A 2
H51F H 1.2533 0.2100 -0.1848 0.104 Uiso 0.308(9) 1 calc PR A 2
C52B C 1.097(3) 0.3106(7) -0.2676(11) 0.084(9) Uani 0.308(9) 1 d PD A 2
H52D H 1.0934 0.3019 -0.3222 0.126 Uiso 0.308(9) 1 calc PR A 2
H52E H 1.1830 0.3276 -0.2415 0.126 Uiso 0.308(9) 1 calc PR A 2
H52F H 1.0307 0.3428 -0.2644 0.126 Uiso 0.308(9) 1 calc PR A 2


_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
Th1 O3 2.223(3) . ?
Th1 O4 2.245(2) . ?
Th1 O2 2.265(3) . ?
Th1 O1 2.268(3) . ?
Th1 O5 2.538(2) . ?
Th1 O6 2.560(3) . ?
Th1 Se1 3.2306(5) . ?
Th1 Se2 3.3262(5) . ?
Se1 C2 1.920(4) . ?
Se1 C16 1.926(4) . ?
Se2 C30 1.930(3) . ?
Se2 C44 1.935(3) . ?
O1 C1 1.350(4) . ?
O2 C15 1.344(4) . ?
O3 C29 1.343(4) . ?
O4 C43 1.353(4) . ?
O5 C57 1.461(4) . ?
O5 C60 1.467(4) . ?
O6 C64 1.446(4) . ?
O6 C61 1.451(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.390(6) . ?
C4 C7 1.548(5) . ?
C5 C6 1.395(5) . ?
C6 C11 1.543(6) . ?
C7 C10 1.514(6) . ?
C7 C8 1.521(7) . ?
C7 C9 1.528(6) . ?
C11 C14 1.536(6) . ?
C11 C13 1.538(7) . ?
C11 C12 1.540(6) . ?
C15 C16 1.388(5) . ?
C15 C20 1.422(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.371(5) . ?
C18 C19 1.399(5) . ?
C18 C21 1.545(5) . ?
C19 C20 1.386(5) . ?
C20 C25 1.532(5) . ?
C21 C23 1.487(7) . ?
C21 C22 1.507(7) . ?
C21 C24 1.516(7) . ?
C25 C27 1.529(7) . ?
C25 C28 1.535(6) . ?
C25 C26 1.538(7) . ?
C29 C30 1.396(5) . ?
C29 C34 1.423(5) . ?
C30 C31 1.380(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.393(5) . ?
C32 C35 1.546(5) . ?
C33 C34 1.399(5) . ?
C34 C39 1.549(5) . ?
C35 C37 1.479(6) . ?
C35 C36 1.504(6) . ?
C35 C38 1.551(6) . ?
C39 C41 1.529(5) . ?
C39 C40 1.536(5) . ?
C39 C42 1.537(6) . ?
C43 C44 1.390(5) . ?
C43 C48 1.408(5) . ?
C44 C45 1.402(5) . ?
C45 C46 1.382(5) . ?
C46 C47 1.404(5) . ?
C46 C49 1.546(4) . ?
C47 C48 1.393(5) . ?
C48 C53 1.541(5) . ?
C49 C52A 1.468(8) . ?
C49 C52B 1.486(14) . ?
C49 C51B 1.502(12) . ?
C49 C50A 1.540(8) . ?
C49 C51A 1.558(7) . ?
C49 C50B 1.597(13) . ?
C53 C54 1.531(5) . ?
C53 C56 1.532(5) . ?
C53 C55 1.544(5) . ?
C57 C58 1.503(6) . ?
C58 C59 1.477(7) . ?
C59 C60 1.503(5) . ?
C61 C62 1.447(6) . ?
C62 C63 1.412(7) . ?
C63 C64 1.494(7) . ?
C65 C66 1.477(8) . ?
C66 C67 1.389(7) . ?
C66 C71 1.399(7) . ?
C67 C68 1.378(8) . ?
C68 C69 1.359(7) . ?
C69 C70 1.390(7) . ?
C70 C71 1.365(7) . ?
C72 C73 1.414(10) . ?
C73 C74 1.305(8) . ?
C73 C78 1.361(9) . ?
C74 C75 1.367(14) . ?
C75 C76 1.344(12) . ?
C76 C77 1.335(14) . ?
C77 C78 1.330(10) . ?

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
O3 Th1 O4 105.32(9) . . ?
O3 Th1 O2 82.06(11) . . ?
O4 Th1 O2 143.46(9) . . ?
O3 Th1 O1 140.17(9) . . ?
O4 Th1 O1 95.18(9) . . ?
O2 Th1 O1 101.38(8) . . ?
O3 Th1 O5 135.77(9) . . ?
O4 Th1 O5 76.21(8) . . ?
O2 Th1 O5 74.26(9) . . ?
O1 Th1 O5 81.81(9) . . ?
O3 Th1 O6 73.86(9) . . ?
O4 Th1 O6 78.33(9) . . ?
O2 Th1 O6 136.91(9) . . ?
O1 Th1 O6 77.48(9) . . ?
O5 Th1 O6 145.35(9) . . ?
O3 Th1 Se1 83.28(7) . . ?
O4 Th1 Se1 151.18(6) . . ?
O2 Th1 Se1 64.08(7) . . ?
O1 Th1 Se1 63.89(6) . . ?
O5 Th1 Se1 116.97(5) . . ?
O6 Th1 Se1 77.85(6) . . ?
O3 Th1 Se2 62.47(7) . . ?
O4 Th1 Se2 62.12(6) . . ?
O2 Th1 Se2 92.47(7) . . ?
O1 Th1 Se2 154.55(7) . . ?
O5 Th1 Se2 81.55(6) . . ?
O6 Th1 Se2 106.61(6) . . ?
Se1 Th1 Se2 141.435(10) . . ?
C2 Se1 C16 99.14(14) . . ?
C2 Se1 Th1 92.48(11) . . ?
C16 Se1 Th1 93.41(11) . . ?
C30 Se2 C44 104.00(14) . . ?
C30 Se2 Th1 91.23(10) . . ?
C44 Se2 Th1 91.65(11) . . ?
C1 O1 Th1 141.6(2) . . ?
C15 O2 Th1 142.9(2) . . ?
C29 O3 Th1 145.8(2) . . ?
C43 O4 Th1 145.0(2) . . ?
C57 O5 C60 109.8(3) . . ?
C57 O5 Th1 130.7(2) . . ?
C60 O5 Th1 119.38(19) . . ?
C64 O6 C61 109.3(3) . . ?
C64 O6 Th1 122.4(2) . . ?
C61 O6 Th1 128.4(2) . . ?
O1 C1 C2 119.2(3) . . ?
O1 C1 C6 122.5(3) . . ?
C2 C1 C6 118.3(3) . . ?
C1 C2 C3 122.2(4) . . ?
C1 C2 Se1 119.2(3) . . ?
C3 C2 Se1 118.7(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C7 121.4(4) . . ?
C5 C4 C7 122.0(4) . . ?
C4 C5 C6 124.7(4) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C11 121.1(3) . . ?
C1 C6 C11 121.5(3) . . ?
C10 C7 C8 108.4(4) . . ?
C10 C7 C9 107.9(4) . . ?
C8 C7 C9 109.5(4) . . ?
C10 C7 C4 111.9(3) . . ?
C8 C7 C4 111.5(4) . . ?
C9 C7 C4 107.5(3) . . ?
C14 C11 C13 108.0(4) . . ?
C14 C11 C12 107.8(4) . . ?
C13 C11 C12 109.2(4) . . ?
C14 C11 C6 112.2(4) . . ?
C13 C11 C6 109.9(4) . . ?
C12 C11 C6 109.7(4) . . ?
O2 C15 C16 120.4(3) . . ?
O2 C15 C20 121.6(3) . . ?
C16 C15 C20 118.0(3) . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 Se1 118.1(3) . . ?
C17 C16 Se1 119.8(3) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 C21 121.8(3) . . ?
C19 C18 C21 120.9(4) . . ?
C20 C19 C18 123.7(4) . . ?
C19 C20 C15 117.6(3) . . ?
C19 C20 C25 120.7(4) . . ?
C15 C20 C25 121.6(3) . . ?
C23 C21 C22 106.8(5) . . ?
C23 C21 C24 111.2(5) . . ?
C22 C21 C24 106.8(4) . . ?
C23 C21 C18 112.1(4) . . ?
C22 C21 C18 112.3(4) . . ?
C24 C21 C18 107.5(4) . . ?
C27 C25 C20 111.7(4) . . ?
C27 C25 C28 106.8(4) . . ?
C20 C25 C28 111.8(3) . . ?
C27 C25 C26 111.0(4) . . ?
C20 C25 C26 107.6(4) . . ?
C28 C25 C26 108.0(4) . . ?
O3 C29 C30 120.0(3) . . ?
O3 C29 C34 121.6(3) . . ?
C30 C29 C34 118.4(3) . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 Se2 120.0(2) . . ?
C29 C30 Se2 117.6(3) . . ?
C30 C31 C32 120.4(3) . . ?
C31 C32 C33 117.6(3) . . ?
C31 C32 C35 122.0(3) . . ?
C33 C32 C35 120.3(3) . . ?
C32 C33 C34 123.7(3) . . ?
C33 C34 C29 117.1(3) . . ?
C33 C34 C39 122.4(3) . . ?
C29 C34 C39 120.5(3) . . ?
C37 C35 C36 112.3(4) . . ?
C37 C35 C32 110.9(3) . . ?
C36 C35 C32 109.1(3) . . ?
C37 C35 C38 107.9(4) . . ?
C36 C35 C38 105.4(4) . . ?
C32 C35 C38 111.1(3) . . ?
C41 C39 C40 107.6(3) . . ?
C41 C39 C42 110.1(3) . . ?
C40 C39 C42 107.9(3) . . ?
C41 C39 C34 109.4(3) . . ?
C40 C39 C34 111.3(3) . . ?
C42 C39 C34 110.6(3) . . ?
O4 C43 C44 119.7(3) . . ?
O4 C43 C48 121.2(3) . . ?
C44 C43 C48 119.2(3) . . ?
C43 C44 C45 122.1(3) . . ?
C43 C44 Se2 117.9(2) . . ?
C45 C44 Se2 119.7(3) . . ?
C46 C45 C44 120.0(3) . . ?
C45 C46 C47 117.0(3) . . ?
C45 C46 C49 122.4(4) . . ?
C47 C46 C49 120.6(4) . . ?
C48 C47 C46 124.5(3) . . ?
C47 C48 C43 117.1(3) . . ?
C47 C48 C53 121.8(3) . . ?
C43 C48 C53 121.1(3) . . ?
C52A C49 C52B 43.6(11) . . ?
C52A C49 C51B 137.3(7) . . ?
C52B C49 C51B 113.6(12) . . ?
C52A C49 C50A 110.4(6) . . ?
C52B C49 C50A 133.1(7) . . ?
C51B C49 C50A 53.7(9) . . ?
C52A C49 C46 110.7(4) . . ?
C52B C49 C46 114.8(7) . . ?
C51B C49 C46 112.0(6) . . ?
C50A C49 C46 111.1(4) . . ?
C52A C49 C51A 110.9(5) . . ?
C52B C49 C51A 68.8(12) . . ?
C51B C49 C51A 53.4(9) . . ?
C50A C49 C51A 105.3(5) . . ?
C46 C49 C51A 108.3(3) . . ?
C52A C49 C50B 58.6(8) . . ?
C52B C49 C50B 99.6(13) . . ?
C51B C49 C50B 108.8(11) . . ?
C50A C49 C50B 57.5(7) . . ?
C46 C49 C50B 106.9(6) . . ?
C51A C49 C50B 144.6(6) . . ?
C54 C53 C56 106.8(3) . . ?
C54 C53 C48 112.2(3) . . ?
C56 C53 C48 110.7(3) . . ?
C54 C53 C55 107.5(3) . . ?
C56 C53 C55 110.4(3) . . ?
C48 C53 C55 109.3(3) . . ?
O5 C57 C58 105.3(3) . . ?
C59 C58 C57 104.0(4) . . ?
C58 C59 C60 105.4(4) . . ?
O5 C60 C59 104.3(3) . . ?
C62 C61 O6 106.2(4) . . ?
C63 C62 C61 110.8(4) . . ?
C62 C63 C64 106.7(4) . . ?
O6 C64 C63 106.6(4) . . ?
C67 C66 C71 118.9(5) . . ?
C67 C66 C65 121.1(5) . . ?
C71 C66 C65 120.0(6) . . ?
C68 C67 C66 119.6(5) . . ?
C69 C68 C67 121.9(6) . . ?
C68 C69 C70 118.5(6) . . ?
C71 C70 C69 121.3(5) . . ?
C70 C71 C66 119.8(5) . . ?
C74 C73 C78 118.2(8) . . ?
C74 C73 C72 123.2(10) . . ?
C78 C73 C72 118.5(9) . . ?
C73 C74 C75 124.0(9) . . ?
C76 C75 C74 116.0(11) . . ?
C77 C76 C75 121.0(14) . . ?
C78 C77 C76 121.1(11) . . ?
C77 C78 C73 119.6(9) . . ?

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 Th1 Se1 C2 -169.19(13) . . . . ?
O4 Th1 Se1 C2 -59.46(16) . . . . ?
O2 Th1 Se1 C2 106.40(14) . . . . ?
O1 Th1 Se1 C2 -12.44(13) . . . . ?
O5 Th1 Se1 C2 52.26(13) . . . . ?
O6 Th1 Se1 C2 -94.32(13) . . . . ?
Se2 Th1 Se1 C2 164.21(11) . . . . ?
O3 Th1 Se1 C16 91.49(13) . . . . ?
O4 Th1 Se1 C16 -158.77(16) . . . . ?
O2 Th1 Se1 C16 7.09(13) . . . . ?
O1 Th1 Se1 C16 -111.76(12) . . . . ?
O5 Th1 Se1 C16 -47.06(12) . . . . ?
O6 Th1 Se1 C16 166.37(12) . . . . ?
Se2 Th1 Se1 C16 64.89(10) . . . . ?
O3 Th1 Se2 C30 11.24(13) . . . . ?
O4 Th1 Se2 C30 -116.54(12) . . . . ?
O2 Th1 Se2 C30 90.96(12) . . . . ?
O1 Th1 Se2 C30 -145.67(19) . . . . ?
O5 Th1 Se2 C30 164.65(12) . . . . ?
O6 Th1 Se2 C30 -49.91(12) . . . . ?
Se1 Th1 Se2 C30 41.34(10) . . . . ?
O3 Th1 Se2 C44 115.29(13) . . . . ?
O4 Th1 Se2 C44 -12.50(12) . . . . ?
O2 Th1 Se2 C44 -165.00(12) . . . . ?
O1 Th1 Se2 C44 -41.63(19) . . . . ?
O5 Th1 Se2 C44 -91.31(12) . . . . ?
O6 Th1 Se2 C44 54.13(12) . . . . ?
Se1 Th1 Se2 C44 145.38(10) . . . . ?
O3 Th1 O1 C1 58.3(4) . . . . ?
O4 Th1 O1 C1 179.8(4) . . . . ?
O2 Th1 O1 C1 -32.9(4) . . . . ?
O5 Th1 O1 C1 -104.9(4) . . . . ?
O6 Th1 O1 C1 103.0(4) . . . . ?
Se1 Th1 O1 C1 20.6(3) . . . . ?
Se2 Th1 O1 C1 -154.6(3) . . . . ?
O3 Th1 O2 C15 -95.4(4) . . . . ?
O4 Th1 O2 C15 159.6(4) . . . . ?
O1 Th1 O2 C15 44.4(4) . . . . ?
O5 Th1 O2 C15 122.4(4) . . . . ?
O6 Th1 O2 C15 -39.4(5) . . . . ?
Se1 Th1 O2 C15 -9.0(4) . . . . ?
Se2 Th1 O2 C15 -157.1(4) . . . . ?
O4 Th1 O3 C29 32.5(4) . . . . ?
O2 Th1 O3 C29 -110.9(4) . . . . ?
O1 Th1 O3 C29 150.9(4) . . . . ?
O5 Th1 O3 C29 -53.3(5) . . . . ?
O6 Th1 O3 C29 105.2(4) . . . . ?
Se1 Th1 O3 C29 -175.5(4) . . . . ?
Se2 Th1 O3 C29 -13.9(4) . . . . ?
O3 Th1 O4 C43 -26.3(4) . . . . ?
O2 Th1 O4 C43 71.1(4) . . . . ?
O1 Th1 O4 C43 -171.8(4) . . . . ?
O5 Th1 O4 C43 107.9(4) . . . . ?
O6 Th1 O4 C43 -95.8(4) . . . . ?
Se1 Th1 O4 C43 -130.6(3) . . . . ?
Se2 Th1 O4 C43 20.3(4) . . . . ?
O3 Th1 O5 C57 61.6(4) . . . . ?
O4 Th1 O5 C57 -36.3(3) . . . . ?
O2 Th1 O5 C57 121.9(3) . . . . ?
O1 Th1 O5 C57 -133.8(3) . . . . ?
O6 Th1 O5 C57 -80.2(4) . . . . ?
Se1 Th1 O5 C57 171.1(3) . . . . ?
Se2 Th1 O5 C57 26.9(3) . . . . ?
O3 Th1 O5 C60 -115.6(3) . . . . ?
O4 Th1 O5 C60 146.5(3) . . . . ?
O2 Th1 O5 C60 -55.3(3) . . . . ?
O1 Th1 O5 C60 49.1(3) . . . . ?
O6 Th1 O5 C60 102.7(3) . . . . ?
Se1 Th1 O5 C60 -6.0(3) . . . . ?
Se2 Th1 O5 C60 -150.3(3) . . . . ?
O3 Th1 O6 C64 -52.7(3) . . . . ?
O4 Th1 O6 C64 57.2(3) . . . . ?
O2 Th1 O6 C64 -111.4(3) . . . . ?
O1 Th1 O6 C64 155.3(3) . . . . ?
O5 Th1 O6 C64 100.6(3) . . . . ?
Se1 Th1 O6 C64 -139.2(3) . . . . ?
Se2 Th1 O6 C64 1.2(3) . . . . ?
O3 Th1 O6 C61 129.1(4) . . . . ?
O4 Th1 O6 C61 -121.0(4) . . . . ?
O2 Th1 O6 C61 70.4(4) . . . . ?
O1 Th1 O6 C61 -23.0(3) . . . . ?
O5 Th1 O6 C61 -77.6(4) . . . . ?
Se1 Th1 O6 C61 42.6(3) . . . . ?
Se2 Th1 O6 C61 -177.0(3) . . . . ?
Th1 O1 C1 C2 -17.8(6) . . . . ?
Th1 O1 C1 C6 161.0(3) . . . . ?
O1 C1 C2 C3 175.0(3) . . . . ?
C6 C1 C2 C3 -3.8(6) . . . . ?
O1 C1 C2 Se1 -5.5(5) . . . . ?
C6 C1 C2 Se1 175.7(3) . . . . ?
C16 Se1 C2 C1 107.3(3) . . . . ?
Th1 Se1 C2 C1 13.5(3) . . . . ?
C16 Se1 C2 C3 -73.1(3) . . . . ?
Th1 Se1 C2 C3 -167.0(3) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
Se1 C2 C3 C4 178.7(3) . . . . ?
C2 C3 C4 C5 5.1(6) . . . . ?
C2 C3 C4 C7 -173.5(3) . . . . ?
C3 C4 C5 C6 -3.1(6) . . . . ?
C7 C4 C5 C6 175.5(4) . . . . ?
C4 C5 C6 C1 -2.4(6) . . . . ?
C4 C5 C6 C11 176.3(4) . . . . ?
O1 C1 C6 C5 -173.1(3) . . . . ?
C2 C1 C6 C5 5.7(5) . . . . ?
O1 C1 C6 C11 8.3(6) . . . . ?
C2 C1 C6 C11 -173.0(4) . . . . ?
C3 C4 C7 C10 -145.5(4) . . . . ?
C5 C4 C7 C10 36.0(5) . . . . ?
C3 C4 C7 C8 -23.8(6) . . . . ?
C5 C4 C7 C8 157.7(4) . . . . ?
C3 C4 C7 C9 96.2(5) . . . . ?
C5 C4 C7 C9 -82.3(5) . . . . ?
C5 C6 C11 C14 -1.9(6) . . . . ?
C1 C6 C11 C14 176.7(4) . . . . ?
C5 C6 C11 C13 118.2(4) . . . . ?
C1 C6 C11 C13 -63.2(5) . . . . ?
C5 C6 C11 C12 -121.7(4) . . . . ?
C1 C6 C11 C12 56.9(5) . . . . ?
Th1 O2 C15 C16 5.1(6) . . . . ?
Th1 O2 C15 C20 -174.4(3) . . . . ?
O2 C15 C16 C17 -172.6(3) . . . . ?
C20 C15 C16 C17 6.9(6) . . . . ?
O2 C15 C16 Se1 6.9(5) . . . . ?
C20 C15 C16 Se1 -173.6(3) . . . . ?
C2 Se1 C16 C15 -102.5(3) . . . . ?
Th1 Se1 C16 C15 -9.5(3) . . . . ?
C2 Se1 C16 C17 77.0(3) . . . . ?
Th1 Se1 C16 C17 170.0(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
Se1 C16 C17 C18 -179.0(3) . . . . ?
C16 C17 C18 C19 -6.2(5) . . . . ?
C16 C17 C18 C21 175.2(4) . . . . ?
C17 C18 C19 C20 4.7(6) . . . . ?
C21 C18 C19 C20 -176.7(4) . . . . ?
C18 C19 C20 C15 2.5(6) . . . . ?
C18 C19 C20 C25 -172.9(4) . . . . ?
O2 C15 C20 C19 171.3(4) . . . . ?
C16 C15 C20 C19 -8.1(6) . . . . ?
O2 C15 C20 C25 -13.3(6) . . . . ?
C16 C15 C20 C25 167.2(4) . . . . ?
C17 C18 C21 C23 32.8(7) . . . . ?
C19 C18 C21 C23 -145.8(5) . . . . ?
C17 C18 C21 C22 153.1(4) . . . . ?
C19 C18 C21 C22 -25.5(6) . . . . ?
C17 C18 C21 C24 -89.7(5) . . . . ?
C19 C18 C21 C24 91.7(5) . . . . ?
C19 C20 C25 C27 -122.2(4) . . . . ?
C15 C20 C25 C27 62.6(6) . . . . ?
C19 C20 C25 C28 -2.6(6) . . . . ?
C15 C20 C25 C28 -177.9(4) . . . . ?
C19 C20 C25 C26 115.8(4) . . . . ?
C15 C20 C25 C26 -59.4(5) . . . . ?
Th1 O3 C29 C30 6.7(6) . . . . ?
Th1 O3 C29 C34 -173.9(3) . . . . ?
O3 C29 C30 C31 -173.3(3) . . . . ?
C34 C29 C30 C31 7.3(5) . . . . ?
O3 C29 C30 Se2 12.9(5) . . . . ?
C34 C29 C30 Se2 -166.5(3) . . . . ?
C44 Se2 C30 C31 78.4(3) . . . . ?
Th1 Se2 C30 C31 170.4(3) . . . . ?
C44 Se2 C30 C29 -107.6(3) . . . . ?
Th1 Se2 C30 C29 -15.6(3) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
Se2 C30 C31 C32 173.6(3) . . . . ?
C30 C31 C32 C33 -5.0(5) . . . . ?
C30 C31 C32 C35 175.8(3) . . . . ?
C31 C32 C33 C34 3.0(5) . . . . ?
C35 C32 C33 C34 -177.8(3) . . . . ?
C32 C33 C34 C29 4.0(5) . . . . ?
C32 C33 C34 C39 -175.0(3) . . . . ?
O3 C29 C34 C33 171.7(3) . . . . ?
C30 C29 C34 C33 -9.0(5) . . . . ?
O3 C29 C34 C39 -9.3(5) . . . . ?
C30 C29 C34 C39 170.0(3) . . . . ?
C31 C32 C35 C37 -121.9(4) . . . . ?
C33 C32 C35 C37 59.0(5) . . . . ?
C31 C32 C35 C36 113.9(4) . . . . ?
C33 C32 C35 C36 -65.2(5) . . . . ?
C31 C32 C35 C38 -1.9(5) . . . . ?
C33 C32 C35 C38 179.0(4) . . . . ?
C33 C34 C39 C41 123.6(4) . . . . ?
C29 C34 C39 C41 -55.3(5) . . . . ?
C33 C34 C39 C40 5.0(5) . . . . ?
C29 C34 C39 C40 -174.0(3) . . . . ?
C33 C34 C39 C42 -114.9(4) . . . . ?
C29 C34 C39 C42 66.1(4) . . . . ?
Th1 O4 C43 C44 -16.3(6) . . . . ?
Th1 O4 C43 C48 164.9(3) . . . . ?
O4 C43 C44 C45 177.8(3) . . . . ?
C48 C43 C44 C45 -3.3(6) . . . . ?
O4 C43 C44 Se2 -7.9(5) . . . . ?
C48 C43 C44 Se2 170.9(3) . . . . ?
C30 Se2 C44 C43 106.0(3) . . . . ?
Th1 Se2 C44 C43 14.4(3) . . . . ?
C30 Se2 C44 C45 -79.6(3) . . . . ?
Th1 Se2 C44 C45 -171.3(3) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
Se2 C44 C45 C46 -174.4(3) . . . . ?
C44 C45 C46 C47 3.0(5) . . . . ?
C44 C45 C46 C49 -177.3(3) . . . . ?
C45 C46 C47 C48 -2.5(6) . . . . ?
C49 C46 C47 C48 177.8(3) . . . . ?
C46 C47 C48 C43 -1.0(6) . . . . ?
C46 C47 C48 C53 178.3(4) . . . . ?
O4 C43 C48 C47 -177.4(3) . . . . ?
C44 C43 C48 C47 3.8(5) . . . . ?
O4 C43 C48 C53 3.3(5) . . . . ?
C44 C43 C48 C53 -175.5(3) . . . . ?
C45 C46 C49 C52A 120.2(6) . . . . ?
C47 C46 C49 C52A -60.1(6) . . . . ?
C45 C46 C49 C52B 167.5(14) . . . . ?
C47 C46 C49 C52B -12.8(14) . . . . ?
C45 C46 C49 C51B -60.9(10) . . . . ?
C47 C46 C49 C51B 118.8(11) . . . . ?
C45 C46 C49 C50A -2.8(6) . . . . ?
C47 C46 C49 C50A 176.9(5) . . . . ?
C45 C46 C49 C51A -118.0(5) . . . . ?
C47 C46 C49 C51A 61.7(6) . . . . ?
C45 C46 C49 C50B 58.1(9) . . . . ?
C47 C46 C49 C50B -122.2(8) . . . . ?
C47 C48 C53 C54 0.0(5) . . . . ?
C43 C48 C53 C54 179.3(4) . . . . ?
C47 C48 C53 C56 119.2(4) . . . . ?
C43 C48 C53 C56 -61.6(5) . . . . ?
C47 C48 C53 C55 -119.1(4) . . . . ?
C43 C48 C53 C55 60.2(5) . . . . ?
C60 O5 C57 C58 11.0(5) . . . . ?
Th1 O5 C57 C58 -166.3(3) . . . . ?
O5 C57 C58 C59 -27.7(6) . . . . ?
C57 C58 C59 C60 34.0(6) . . . . ?
C57 O5 C60 C59 9.8(5) . . . . ?
Th1 O5 C60 C59 -172.5(3) . . . . ?
C58 C59 C60 O5 -27.2(6) . . . . ?
C64 O6 C61 C62 -3.3(6) . . . . ?
Th1 O6 C61 C62 175.1(4) . . . . ?
O6 C61 C62 C63 6.5(8) . . . . ?
C61 C62 C63 C64 -6.9(9) . . . . ?
C61 O6 C64 C63 -0.8(6) . . . . ?
Th1 O6 C64 C63 -179.3(4) . . . . ?
C62 C63 C64 O6 4.7(7) . . . . ?
C71 C66 C67 C68 -1.2(7) . . . . ?
C65 C66 C67 C68 179.9(5) . . . . ?
C66 C67 C68 C69 2.5(8) . . . . ?
C67 C68 C69 C70 -2.0(8) . . . . ?
C68 C69 C70 C71 0.5(8) . . . . ?
C69 C70 C71 C66 0.7(8) . . . . ?
C67 C66 C71 C70 -0.3(7) . . . . ?
C65 C66 C71 C70 178.6(5) . . . . ?
C78 C73 C74 C75 -0.8(11) . . . . ?
C72 C73 C74 C75 -176.5(8) . . . . ?
C73 C74 C75 C76 -2.0(14) . . . . ?
C74 C75 C76 C77 3.3(15) . . . . ?
C75 C76 C77 C78 -1.9(15) . . . . ?
C76 C77 C78 C73 -1.0(13) . . . . ?
C74 C73 C78 C77 2.3(10) . . . . ?
C72 C73 C78 C77 178.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.70
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.078

_database_code_depnum_ccdc_archive 'CCDC 983007'
#######################################################################
#
#                 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_Ti[ArOSeO]2_Ar=2,4-tBu2C6H2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '(C56 H80 O4 Se2 Ti), (C7 H8)'
_chemical_formula_sum            'C63 H88 O4 Se2 Ti'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1115.15

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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_int_tables_number      2


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

_cell_length_a                   13.523(3)
_cell_length_b                   14.612(3)
_cell_length_c                   15.959(3)
_cell_angle_alpha                92.097(2)
_cell_angle_beta                 94.557(2)
_cell_angle_gamma                101.358(2)
_cell_volume                     3077.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.9
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            36293
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.47
_reflns_number_total             13900
_reflns_number_gt                11188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0345P)²+0.5747P] 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         13900
_refine_ls_number_parameters     656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Se2 Se 0.447218(14) 0.153642(13) 0.105957(12) 0.02546(5) Uani 1 1 d . . .
Se1 Se 0.100726(13) 0.048787(12) 0.195920(11) 0.02277(5) Uani 1 1 d . . .
Ti1 Ti 0.29594(2) 0.17113(2) 0.22997(2) 0.02029(7) Uani 1 1 d . . .
C17 C -0.03261(13) 0.06265(13) 0.32664(12) 0.0238(4) Uani 1 1 d . . .
H17 H -0.0750 0.0090 0.2983 0.029 Uiso 1 1 calc R . .
O4 O 0.41587(9) 0.24529(9) 0.27148(8) 0.0248(3) Uani 1 1 d . . .
O2 O 0.21666(9) 0.20953(9) 0.30764(8) 0.0250(3) Uani 1 1 d . . .
O3 O 0.25755(9) 0.22244(9) 0.13137(8) 0.0254(3) Uani 1 1 d . . .
O1 O 0.31551(9) 0.05358(9) 0.25683(8) 0.0279(3) Uani 1 1 d . . .
C45 C 0.64856(13) 0.24784(13) 0.16915(12) 0.0261(4) Uani 1 1 d . . .
H45 H 0.6683 0.2244 0.1181 0.031 Uiso 1 1 calc R . .
C2 C 0.15794(14) -0.05259(12) 0.23698(11) 0.0235(4) Uani 1 1 d . . .
C30 C 0.39526(13) 0.24786(12) 0.04572(11) 0.0242(4) Uani 1 1 d . . .
C6 C 0.30976(14) -0.10846(13) 0.28330(11) 0.0267(4) Uani 1 1 d . . .
C1 C 0.26182(14) -0.03449(12) 0.25926(11) 0.0238(4) Uani 1 1 d . . .
C46 C 0.72133(14) 0.29934(13) 0.22797(13) 0.0272(4) Uani 1 1 d . . .
C15 C 0.12475(13) 0.17887(13) 0.33673(11) 0.0232(4) Uani 1 1 d . . .
C16 C 0.06053(13) 0.10001(12) 0.29734(11) 0.0230(4) Uani 1 1 d . . .
C20 C 0.09325(14) 0.22516(13) 0.40562(12) 0.0284(4) Uani 1 1 d . . .
C43 C 0.51600(13) 0.26346(12) 0.25962(12) 0.0229(4) Uani 1 1 d . . .
C31 C 0.44318(15) 0.29100(13) -0.02067(12) 0.0290(4) Uani 1 1 d . . .
H31 H 0.5048 0.2756 -0.0356 0.035 Uiso 1 1 calc R . .
C18 C -0.06328(14) 0.10361(13) 0.39686(12) 0.0271(4) Uani 1 1 d . . .
C3 C 0.09927(15) -0.14203(13) 0.23714(12) 0.0270(4) Uani 1 1 d . . .
H3 H 0.0285 -0.1524 0.2215 0.032 Uiso 1 1 calc R . .
C34 C 0.25957(14) 0.33331(13) 0.02419(12) 0.0254(4) Uani 1 1 d . . .
C29 C 0.30408(14) 0.26788(12) 0.06846(11) 0.0237(4) Uani 1 1 d . . .
C32 C 0.40182(15) 0.35629(13) -0.06522(12) 0.0301(4) Uani 1 1 d . . .
C44 C 0.54693(13) 0.23032(12) 0.18455(11) 0.0231(4) Uani 1 1 d . . .
C4 C 0.14367(16) -0.21615(13) 0.26000(12) 0.0307(4) Uani 1 1 d . . .
C19 C 0.00013(14) 0.18469(14) 0.43352(12) 0.0302(4) Uani 1 1 d . . .
H19 H -0.0216 0.2143 0.4807 0.036 Uiso 1 1 calc R . .
C48 C 0.58787(14) 0.31461(12) 0.32064(12) 0.0257(4) Uani 1 1 d . . .
C47 C 0.68903(14) 0.33105(13) 0.30173(13) 0.0283(4) Uani 1 1 d . . .
H47 H 0.7387 0.3663 0.3422 0.034 Uiso 1 1 calc R . .
C41 C 0.07516(15) 0.26604(15) 0.02637(14) 0.0356(5) Uani 1 1 d . . .
H41A H 0.0717 0.2483 -0.0338 0.053 Uiso 1 1 calc R . .
H41B H 0.0096 0.2786 0.0402 0.053 Uiso 1 1 calc R . .
H41C H 0.0915 0.2149 0.0594 0.053 Uiso 1 1 calc R . .
C5 C 0.24822(16) -0.19640(13) 0.28227(12) 0.0312(4) Uani 1 1 d . . .
H5 H 0.2792 -0.2470 0.2978 0.037 Uiso 1 1 calc R . .
C33 C 0.31115(15) 0.37548(13) -0.04105(12) 0.0298(4) Uani 1 1 d . . .
H33 H 0.2824 0.4203 -0.0710 0.036 Uiso 1 1 calc R . .
C40 C 0.16319(16) 0.38467(15) 0.14136(13) 0.0379(5) Uani 1 1 d . . .
H40A H 0.1709 0.3317 0.1755 0.057 Uiso 1 1 calc R . .
H40B H 0.1008 0.4054 0.1532 0.057 Uiso 1 1 calc R . .
H40C H 0.2213 0.4362 0.1552 0.057 Uiso 1 1 calc R . .
C42 C 0.12791(17) 0.43385(16) -0.00272(15) 0.0425(5) Uani 1 1 d . . .
H42A H 0.1801 0.4907 0.0092 0.064 Uiso 1 1 calc R . .
H42B H 0.0630 0.4454 0.0137 0.064 Uiso 1 1 calc R . .
H42C H 0.1217 0.4163 -0.0631 0.064 Uiso 1 1 calc R . .
C39 C 0.15765(14) 0.35433(13) 0.04719(12) 0.0293(4) Uani 1 1 d . . .
C25 C 0.15912(15) 0.31470(15) 0.44941(13) 0.0353(5) Uani 1 1 d . . .
C11 C 0.42440(15) -0.09096(14) 0.30833(13) 0.0319(4) Uani 1 1 d . . .
C7 C 0.08295(18) -0.31669(14) 0.25807(16) 0.0439(6) Uani 1 1 d . . .
C53 C 0.55763(15) 0.34830(14) 0.40482(13) 0.0334(5) Uani 1 1 d . . .
C27 C 0.18837(17) 0.38885(15) 0.38579(15) 0.0411(5) Uani 1 1 d . . .
H27A H 0.2279 0.4460 0.4153 0.062 Uiso 1 1 calc R . .
H27B H 0.1269 0.4025 0.3564 0.062 Uiso 1 1 calc R . .
H27C H 0.2291 0.3655 0.3448 0.062 Uiso 1 1 calc R . .
C13 C 0.45219(17) -0.02006(17) 0.38403(15) 0.0461(6) Uani 1 1 d . . .
H13A H 0.4139 -0.0436 0.4311 0.069 Uiso 1 1 calc R . .
H13B H 0.4355 0.0397 0.3685 0.069 Uiso 1 1 calc R . .
H13C H 0.5249 -0.0110 0.4008 0.069 Uiso 1 1 calc R . .
C14 C 0.45816(18) -0.18077(16) 0.33371(16) 0.0481(6) Uani 1 1 d . . .
H14A H 0.4419 -0.2274 0.2864 0.072 Uiso 1 1 calc R . .
H14B H 0.4229 -0.2051 0.3820 0.072 Uiso 1 1 calc R . .
H14C H 0.5314 -0.1673 0.3490 0.072 Uiso 1 1 calc R . .
C21 C -0.16363(14) 0.06472(14) 0.43429(13) 0.0322(5) Uani 1 1 d . . .
C49 C 0.83299(14) 0.31915(15) 0.20899(14) 0.0335(5) Uani 1 1 d . . .
C55 C 0.48288(16) 0.41435(14) 0.39023(14) 0.0389(5) Uani 1 1 d . . .
H55A H 0.5158 0.4696 0.3626 0.058 Uiso 1 1 calc R . .
H55B H 0.4620 0.4337 0.4444 0.058 Uiso 1 1 calc R . .
H55C H 0.4232 0.3817 0.3544 0.058 Uiso 1 1 calc R . .
C35 C 0.45017(17) 0.40341(15) -0.14093(13) 0.0387(5) Uani 1 1 d . . .
C56 C 0.50897(18) 0.26267(16) 0.45137(13) 0.0418(5) Uani 1 1 d . . .
H56A H 0.4503 0.2269 0.4163 0.063 Uiso 1 1 calc R . .
H56B H 0.4871 0.2836 0.5047 0.063 Uiso 1 1 calc R . .
H56C H 0.5586 0.2230 0.4627 0.063 Uiso 1 1 calc R . .
C23 C -0.14167(18) 0.0413(2) 0.52590(15) 0.0547(7) Uani 1 1 d . . .
H23A H -0.2056 0.0171 0.5498 0.082 Uiso 1 1 calc R . .
H23B H -0.1060 0.0979 0.5586 0.082 Uiso 1 1 calc R . .
H23C H -0.0994 -0.0060 0.5278 0.082 Uiso 1 1 calc R . .
C22 C -0.22199(18) -0.02316(18) 0.38608(18) 0.0578(7) Uani 1 1 d . . .
H22A H -0.2396 -0.0088 0.3279 0.087 Uiso 1 1 calc R . .
H22B H -0.2841 -0.0467 0.4129 0.087 Uiso 1 1 calc R . .
H22C H -0.1801 -0.0708 0.3862 0.087 Uiso 1 1 calc R . .
C52 C 0.84246(17) 0.37697(18) 0.13151(17) 0.0523(7) Uani 1 1 d . . .
H52A H 0.9133 0.3908 0.1185 0.078 Uiso 1 1 calc R . .
H52B H 0.8198 0.4356 0.1426 0.078 Uiso 1 1 calc R . .
H52C H 0.8004 0.3417 0.0836 0.078 Uiso 1 1 calc R . .
C26 C 0.25479(17) 0.28963(17) 0.49398(14) 0.0466(6) Uani 1 1 d . . .
H26A H 0.2919 0.2623 0.4525 0.070 Uiso 1 1 calc R . .
H26B H 0.2352 0.2443 0.5365 0.070 Uiso 1 1 calc R . .
H26C H 0.2981 0.3463 0.5213 0.070 Uiso 1 1 calc R . .
C51 C 0.86721(16) 0.22697(16) 0.19245(15) 0.0428(6) Uani 1 1 d . . .
H51A H 0.8265 0.1927 0.1434 0.064 Uiso 1 1 calc R . .
H51B H 0.8582 0.1892 0.2418 0.064 Uiso 1 1 calc R . .
H51C H 0.9388 0.2399 0.1816 0.064 Uiso 1 1 calc R . .
C8 C -0.03089(18) -0.32108(16) 0.24827(17) 0.0519(6) Uani 1 1 d . . .
H8A H -0.0495 -0.2823 0.2935 0.078 Uiso 1 1 calc R . .
H8B H -0.0666 -0.3859 0.2514 0.078 Uiso 1 1 calc R . .
H8C H -0.0498 -0.2979 0.1937 0.078 Uiso 1 1 calc R . .
C50 C 0.90193(16) 0.37342(19) 0.28245(17) 0.0557(7) Uani 1 1 d . . .
H50A H 0.9724 0.3841 0.2684 0.084 Uiso 1 1 calc R . .
H50B H 0.8951 0.3373 0.3329 0.084 Uiso 1 1 calc R . .
H50C H 0.8824 0.4337 0.2931 0.084 Uiso 1 1 calc R . .
C12 C 0.48254(17) -0.05521(19) 0.23358(15) 0.0496(6) Uani 1 1 d . . .
H12A H 0.5555 -0.0454 0.2496 0.074 Uiso 1 1 calc R . .
H12B H 0.4650 0.0040 0.2174 0.074 Uiso 1 1 calc R . .
H12C H 0.4644 -0.1014 0.1859 0.074 Uiso 1 1 calc R . .
C37 C 0.4520(2) 0.50884(17) -0.13547(16) 0.0569(7) Uani 1 1 d . . .
H37A H 0.4852 0.5380 -0.1830 0.085 Uiso 1 1 calc R . .
H37B H 0.4894 0.5366 -0.0825 0.085 Uiso 1 1 calc R . .
H37C H 0.3824 0.5193 -0.1374 0.085 Uiso 1 1 calc R . .
C24 C -0.23028(17) 0.13829(18) 0.43202(18) 0.0561(7) Uani 1 1 d . . .
H24A H -0.2460 0.1525 0.3735 0.084 Uiso 1 1 calc R . .
H24B H -0.1941 0.1953 0.4638 0.084 Uiso 1 1 calc R . .
H24C H -0.2933 0.1141 0.4573 0.084 Uiso 1 1 calc R . .
C28 C 0.1036(2) 0.3580(2) 0.51581(18) 0.0668(9) Uani 1 1 d . . .
H28A H 0.0862 0.3133 0.5593 0.100 Uiso 1 1 calc R . .
H28B H 0.0415 0.3731 0.4890 0.100 Uiso 1 1 calc R . .
H28C H 0.1474 0.4151 0.5416 0.100 Uiso 1 1 calc R . .
C54 C 0.64878(18) 0.4014(2) 0.46226(16) 0.0602(8) Uani 1 1 d . . .
H54A H 0.6974 0.3606 0.4731 0.090 Uiso 1 1 calc R . .
H54B H 0.6258 0.4206 0.5157 0.090 Uiso 1 1 calc R . .
H54C H 0.6814 0.4569 0.4347 0.090 Uiso 1 1 calc R . .
C62 C 0.3208(2) 0.0003(2) -0.05531(17) 0.0603(8) Uani 1 1 d . . .
H62 H 0.3800 0.0251 -0.0818 0.072 Uiso 1 1 calc R . .
C36 C 0.5588(2) 0.3911(2) -0.14481(17) 0.0624(8) Uani 1 1 d . . .
H36A H 0.5600 0.3244 -0.1513 0.094 Uiso 1 1 calc R . .
H36B H 0.5991 0.4178 -0.0927 0.094 Uiso 1 1 calc R . .
H36C H 0.5874 0.4232 -0.1929 0.094 Uiso 1 1 calc R . .
C58 C 0.1477(2) -0.0061(2) -0.03485(17) 0.0573(7) Uani 1 1 d . . .
H58 H 0.0860 0.0150 -0.0455 0.069 Uiso 1 1 calc R . .
C9 C 0.1086(2) -0.36273(18) 0.3401(2) 0.0683(8) Uani 1 1 d . . .
H9A H 0.1801 -0.3673 0.3443 0.102 Uiso 1 1 calc R . .
H9B H 0.0662 -0.4255 0.3399 0.102 Uiso 1 1 calc R . .
H9C H 0.0956 -0.3247 0.3884 0.102 Uiso 1 1 calc R . .
C38 C 0.3872(2) 0.35840(19) -0.22116(14) 0.0616(8) Uani 1 1 d . . .
H38A H 0.4198 0.3835 -0.2705 0.092 Uiso 1 1 calc R . .
H38B H 0.3192 0.3723 -0.2222 0.092 Uiso 1 1 calc R . .
H38C H 0.3825 0.2906 -0.2222 0.092 Uiso 1 1 calc R . .
C63 C 0.2315(2) 0.03360(19) -0.07445(17) 0.0582(7) Uani 1 1 d . . .
C59 C 0.1526(2) -0.0751(2) 0.01926(17) 0.0597(7) Uani 1 1 d . . .
H59 H 0.0931 -0.1024 0.0444 0.072 Uiso 1 1 calc R . .
C60 C 0.2412(2) -0.1072(2) 0.03922(18) 0.0664(8) Uani 1 1 d . . .
H60 H 0.2435 -0.1548 0.0779 0.080 Uiso 1 1 calc R . .
C61 C 0.3234(2) -0.0683(2) 0.00174(19) 0.0671(8) Uani 1 1 d . . .
H61 H 0.3852 -0.0885 0.0148 0.080 Uiso 1 1 calc R . .
C10 C 0.1108(2) -0.37112(18) 0.1824(2) 0.0743(9) Uani 1 1 d . . .
H10A H 0.0984 -0.3390 0.1309 0.111 Uiso 1 1 calc R . .
H10B H 0.0692 -0.4344 0.1776 0.111 Uiso 1 1 calc R . .
H10C H 0.1825 -0.3747 0.1902 0.111 Uiso 1 1 calc R . .
C64 C 0.2270(3) 0.1088(2) -0.1338(2) 0.0885(11) Uani 1 1 d . . .
H64A H 0.1607 0.0965 -0.1663 0.133 Uiso 1 1 calc R . .
H64B H 0.2803 0.1104 -0.1722 0.133 Uiso 1 1 calc R . .
H64C H 0.2370 0.1691 -0.1021 0.133 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
Se2 C44 1.9183(18) . ?
Se2 C30 1.9194(18) . ?
Se2 Ti1 2.9965(5) . ?
Se1 C2 1.9141(18) . ?
Se1 C16 1.9201(18) . ?
Se1 Ti1 2.8813(5) . ?
Ti1 O4 1.8243(12) . ?
Ti1 O2 1.8434(13) . ?
Ti1 O3 1.8486(13) . ?
Ti1 O1 1.8489(13) . ?
C17 C18 1.381(3) . ?
C17 C16 1.394(2) . ?
O4 C43 1.357(2) . ?
O2 C15 1.360(2) . ?
O3 C29 1.353(2) . ?
O1 C1 1.351(2) . ?
C45 C46 1.388(3) . ?
C45 C44 1.391(2) . ?
C2 C3 1.389(2) . ?
C2 C1 1.392(3) . ?
C30 C31 1.392(3) . ?
C30 C29 1.394(2) . ?
C6 C5 1.385(3) . ?
C6 C1 1.415(2) . ?
C6 C11 1.538(3) . ?
C46 C47 1.383(3) . ?
C46 C49 1.537(3) . ?
C15 C16 1.394(2) . ?
C15 C20 1.407(3) . ?
C20 C19 1.396(3) . ?
C20 C25 1.539(3) . ?
C43 C48 1.401(2) . ?
C43 C44 1.401(2) . ?
C31 C32 1.387(3) . ?
C18 C19 1.397(3) . ?
C18 C21 1.540(3) . ?
C3 C4 1.385(3) . ?
C34 C33 1.394(3) . ?
C34 C29 1.409(2) . ?
C34 C39 1.539(3) . ?
C32 C33 1.390(3) . ?
C32 C35 1.540(3) . ?
C4 C5 1.400(3) . ?
C4 C7 1.533(3) . ?
C48 C47 1.401(3) . ?
C48 C53 1.527(3) . ?
C41 C39 1.537(3) . ?
C40 C39 1.543(3) . ?
C42 C39 1.532(3) . ?
C25 C27 1.529(3) . ?
C25 C28 1.534(3) . ?
C25 C26 1.540(3) . ?
C11 C14 1.530(3) . ?
C11 C12 1.532(3) . ?
C11 C13 1.535(3) . ?
C7 C8 1.523(3) . ?
C7 C10 1.534(3) . ?
C7 C9 1.540(3) . ?
C53 C54 1.534(3) . ?
C53 C55 1.540(3) . ?
C53 C56 1.540(3) . ?
C21 C22 1.515(3) . ?
C21 C24 1.532(3) . ?
C21 C23 1.533(3) . ?
C49 C52 1.523(3) . ?
C49 C51 1.529(3) . ?
C49 C50 1.530(3) . ?
C35 C36 1.521(3) . ?
C35 C38 1.530(3) . ?
C35 C37 1.535(3) . ?
C62 C61 1.383(4) . ?
C62 C63 1.404(4) . ?
C58 C59 1.359(4) . ?
C58 C63 1.379(4) . ?
C63 C64 1.484(4) . ?
C59 C60 1.389(4) . ?
C60 C61 1.341(4) . ?

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
C44 Se2 C30 100.52(8) . . ?
C44 Se2 Ti1 87.08(6) . . ?
C30 Se2 Ti1 86.61(6) . . ?
C2 Se1 C16 101.66(8) . . ?
C2 Se1 Ti1 89.34(6) . . ?
C16 Se1 Ti1 88.47(5) . . ?
O4 Ti1 O2 97.28(6) . . ?
O4 Ti1 O3 105.94(6) . . ?
O2 Ti1 O3 104.31(6) . . ?
O4 Ti1 O1 101.99(6) . . ?
O2 Ti1 O1 107.56(6) . . ?
O3 Ti1 O1 134.00(6) . . ?
O4 Ti1 Se1 169.62(4) . . ?
O2 Ti1 Se1 75.01(4) . . ?
O3 Ti1 Se1 82.97(4) . . ?
O1 Ti1 Se1 74.38(4) . . ?
O4 Ti1 Se2 72.91(4) . . ?
O2 Ti1 Se2 167.26(4) . . ?
O3 Ti1 Se2 71.63(4) . . ?
O1 Ti1 Se2 82.86(4) . . ?
Se1 Ti1 Se2 115.684(16) . . ?
C18 C17 C16 120.00(17) . . ?
C43 O4 Ti1 141.53(11) . . ?
C15 O2 Ti1 138.33(11) . . ?
C29 O3 Ti1 137.01(11) . . ?
C1 O1 Ti1 139.62(12) . . ?
C46 C45 C44 120.37(17) . . ?
C3 C2 C1 121.74(17) . . ?
C3 C2 Se1 120.87(14) . . ?
C1 C2 Se1 117.14(13) . . ?
C31 C30 C29 121.13(17) . . ?
C31 C30 Se2 121.82(14) . . ?
C29 C30 Se2 116.96(13) . . ?
C5 C6 C1 116.46(17) . . ?
C5 C6 C11 122.47(17) . . ?
C1 C6 C11 121.07(17) . . ?
O1 C1 C2 119.30(16) . . ?
O1 C1 C6 121.00(16) . . ?
C2 C1 C6 119.70(16) . . ?
C47 C46 C45 117.66(17) . . ?
C47 C46 C49 122.88(18) . . ?
C45 C46 C49 119.46(18) . . ?
O2 C15 C16 119.18(16) . . ?
O2 C15 C20 121.35(16) . . ?
C16 C15 C20 119.46(16) . . ?
C15 C16 C17 121.86(17) . . ?
C15 C16 Se1 117.44(13) . . ?
C17 C16 Se1 120.58(14) . . ?
C19 C20 C15 116.67(17) . . ?
C19 C20 C25 121.54(17) . . ?
C15 C20 C25 121.78(16) . . ?
O4 C43 C48 121.22(16) . . ?
O4 C43 C44 118.78(16) . . ?
C48 C43 C44 120.00(16) . . ?
C32 C31 C30 120.60(18) . . ?
C17 C18 C19 117.35(17) . . ?
C17 C18 C21 122.93(17) . . ?
C19 C18 C21 119.72(17) . . ?
C4 C3 C2 120.14(18) . . ?
C33 C34 C29 116.89(17) . . ?
C33 C34 C39 122.74(17) . . ?
C29 C34 C39 120.35(16) . . ?
O3 C29 C30 119.75(16) . . ?
O3 C29 C34 120.44(16) . . ?
C30 C29 C34 119.78(16) . . ?
C31 C32 C33 117.20(17) . . ?
C31 C32 C35 122.46(18) . . ?
C33 C32 C35 120.28(18) . . ?
C45 C44 C43 120.92(17) . . ?
C45 C44 Se2 120.36(14) . . ?
C43 C44 Se2 118.62(13) . . ?
C3 C4 C5 117.19(17) . . ?
C3 C4 C7 122.13(19) . . ?
C5 C4 C7 120.65(18) . . ?
C20 C19 C18 124.51(18) . . ?
C47 C48 C43 116.82(17) . . ?
C47 C48 C53 121.64(17) . . ?
C43 C48 C53 121.52(16) . . ?
C46 C47 C48 124.22(18) . . ?
C6 C5 C4 124.77(18) . . ?
C32 C33 C34 124.38(18) . . ?
C42 C39 C41 108.25(17) . . ?
C42 C39 C34 111.82(16) . . ?
C41 C39 C34 108.59(15) . . ?
C42 C39 C40 107.03(17) . . ?
C41 C39 C40 110.40(17) . . ?
C34 C39 C40 110.72(16) . . ?
C27 C25 C28 107.1(2) . . ?
C27 C25 C20 110.89(17) . . ?
C28 C25 C20 111.92(17) . . ?
C27 C25 C26 110.24(18) . . ?
C28 C25 C26 108.1(2) . . ?
C20 C25 C26 108.55(18) . . ?
C14 C11 C12 107.39(18) . . ?
C14 C11 C13 107.54(17) . . ?
C12 C11 C13 110.4(2) . . ?
C14 C11 C6 111.50(18) . . ?
C12 C11 C6 109.91(16) . . ?
C13 C11 C6 110.00(16) . . ?
C8 C7 C4 112.27(18) . . ?
C8 C7 C10 108.1(2) . . ?
C4 C7 C10 108.16(19) . . ?
C8 C7 C9 108.2(2) . . ?
C4 C7 C9 110.08(19) . . ?
C10 C7 C9 110.1(2) . . ?
C48 C53 C54 112.49(17) . . ?
C48 C53 C55 110.11(17) . . ?
C54 C53 C55 107.75(18) . . ?
C48 C53 C56 108.77(16) . . ?
C54 C53 C56 107.24(19) . . ?
C55 C53 C56 110.45(17) . . ?
C22 C21 C24 108.3(2) . . ?
C22 C21 C23 108.3(2) . . ?
C24 C21 C23 109.0(2) . . ?
C22 C21 C18 112.06(17) . . ?
C24 C21 C18 109.60(17) . . ?
C23 C21 C18 109.50(17) . . ?
C52 C49 C51 110.10(19) . . ?
C52 C49 C50 108.95(19) . . ?
C51 C49 C50 108.17(18) . . ?
C52 C49 C46 108.12(16) . . ?
C51 C49 C46 109.74(16) . . ?
C50 C49 C46 111.75(18) . . ?
C36 C35 C38 109.0(2) . . ?
C36 C35 C37 107.4(2) . . ?
C38 C35 C37 110.0(2) . . ?
C36 C35 C32 111.90(19) . . ?
C38 C35 C32 107.94(17) . . ?
C37 C35 C32 110.65(18) . . ?
C61 C62 C63 120.7(3) . . ?
C59 C58 C63 120.6(3) . . ?
C58 C63 C62 117.0(3) . . ?
C58 C63 C64 121.1(3) . . ?
C62 C63 C64 121.9(3) . . ?
C58 C59 C60 122.4(3) . . ?
C61 C60 C59 117.4(3) . . ?
C60 C61 C62 121.9(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
C2 Se1 Ti1 O4 -67.9(2) . . . . ?
C16 Se1 Ti1 O4 33.8(2) . . . . ?
C2 Se1 Ti1 O2 -110.66(7) . . . . ?
C16 Se1 Ti1 O2 -8.98(7) . . . . ?
C2 Se1 Ti1 O3 142.43(7) . . . . ?
C16 Se1 Ti1 O3 -115.89(7) . . . . ?
C2 Se1 Ti1 O1 2.86(7) . . . . ?
C16 Se1 Ti1 O1 104.54(7) . . . . ?
C2 Se1 Ti1 Se2 76.74(5) . . . . ?
C16 Se1 Ti1 Se2 178.43(5) . . . . ?
C44 Se2 Ti1 O4 4.75(7) . . . . ?
C30 Se2 Ti1 O4 -95.98(7) . . . . ?
C44 Se2 Ti1 O2 45.4(2) . . . . ?
C30 Se2 Ti1 O2 -55.3(2) . . . . ?
C44 Se2 Ti1 O3 118.64(7) . . . . ?
C30 Se2 Ti1 O3 17.91(7) . . . . ?
C44 Se2 Ti1 O1 -100.17(7) . . . . ?
C30 Se2 Ti1 O1 159.10(7) . . . . ?
C44 Se2 Ti1 Se1 -168.99(5) . . . . ?
C30 Se2 Ti1 Se1 90.28(6) . . . . ?
O2 Ti1 O4 C43 176.00(18) . . . . ?
O3 Ti1 O4 C43 -76.80(19) . . . . ?
O1 Ti1 O4 C43 66.25(19) . . . . ?
Se1 Ti1 O4 C43 134.6(2) . . . . ?
Se2 Ti1 O4 C43 -12.32(18) . . . . ?
O4 Ti1 O2 C15 -161.64(17) . . . . ?
O3 Ti1 O2 C15 89.79(17) . . . . ?
O1 Ti1 O2 C15 -56.58(18) . . . . ?
Se1 Ti1 O2 C15 11.27(16) . . . . ?
Se2 Ti1 O2 C15 159.49(14) . . . . ?
O4 Ti1 O3 C29 33.81(18) . . . . ?
O2 Ti1 O3 C29 135.86(16) . . . . ?
O1 Ti1 O3 C29 -91.37(18) . . . . ?
Se1 Ti1 O3 C29 -151.62(17) . . . . ?
Se2 Ti1 O3 C29 -31.55(16) . . . . ?
O4 Ti1 O1 C1 168.04(18) . . . . ?
O2 Ti1 O1 C1 66.33(19) . . . . ?
O3 Ti1 O1 C1 -65.4(2) . . . . ?
Se1 Ti1 O1 C1 -1.94(17) . . . . ?
Se2 Ti1 O1 C1 -121.19(18) . . . . ?
C16 Se1 C2 C3 92.80(16) . . . . ?
Ti1 Se1 C2 C3 -178.90(15) . . . . ?
C16 Se1 C2 C1 -92.79(15) . . . . ?
Ti1 Se1 C2 C1 -4.49(14) . . . . ?
C44 Se2 C30 C31 83.27(16) . . . . ?
Ti1 Se2 C30 C31 169.67(15) . . . . ?
C44 Se2 C30 C29 -100.03(15) . . . . ?
Ti1 Se2 C30 C29 -13.64(13) . . . . ?
Ti1 O1 C1 C2 -0.9(3) . . . . ?
Ti1 O1 C1 C6 178.49(13) . . . . ?
C3 C2 C1 O1 179.05(16) . . . . ?
Se1 C2 C1 O1 4.7(2) . . . . ?
C3 C2 C1 C6 -0.4(3) . . . . ?
Se1 C2 C1 C6 -174.72(13) . . . . ?
C5 C6 C1 O1 -178.88(16) . . . . ?
C11 C6 C1 O1 0.6(3) . . . . ?
C5 C6 C1 C2 0.5(3) . . . . ?
C11 C6 C1 C2 -179.98(17) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C44 C45 C46 C49 -179.04(17) . . . . ?
Ti1 O2 C15 C16 -6.8(3) . . . . ?
Ti1 O2 C15 C20 173.23(14) . . . . ?
O2 C15 C16 C17 176.97(16) . . . . ?
C20 C15 C16 C17 -3.1(3) . . . . ?
O2 C15 C16 Se1 -7.1(2) . . . . ?
C20 C15 C16 Se1 172.83(14) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C18 C17 C16 Se1 -176.13(13) . . . . ?
C2 Se1 C16 C15 99.29(15) . . . . ?
Ti1 Se1 C16 C15 10.28(13) . . . . ?
C2 Se1 C16 C17 -84.75(15) . . . . ?
Ti1 Se1 C16 C17 -173.75(14) . . . . ?
O2 C15 C20 C19 -176.30(17) . . . . ?
C16 C15 C20 C19 3.8(3) . . . . ?
O2 C15 C20 C25 2.4(3) . . . . ?
C16 C15 C20 C25 -177.59(18) . . . . ?
Ti1 O4 C43 C48 -165.30(14) . . . . ?
Ti1 O4 C43 C44 14.9(3) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
Se2 C30 C31 C32 177.49(14) . . . . ?
C16 C17 C18 C19 2.8(3) . . . . ?
C16 C17 C18 C21 -178.25(17) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
Se1 C2 C3 C4 174.27(14) . . . . ?
Ti1 O3 C29 C30 31.3(3) . . . . ?
Ti1 O3 C29 C34 -150.52(14) . . . . ?
C31 C30 C29 O3 177.72(16) . . . . ?
Se2 C30 C29 O3 1.0(2) . . . . ?
C31 C30 C29 C34 -0.5(3) . . . . ?
Se2 C30 C29 C34 -177.18(13) . . . . ?
C33 C34 C29 O3 -178.53(16) . . . . ?
C39 C34 C29 O3 0.3(3) . . . . ?
C33 C34 C29 C30 -0.4(3) . . . . ?
C39 C34 C29 C30 178.51(16) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C30 C31 C32 C35 -177.93(18) . . . . ?
C46 C45 C44 C43 -0.5(3) . . . . ?
C46 C45 C44 Se2 -176.71(14) . . . . ?
O4 C43 C44 C45 179.42(16) . . . . ?
C48 C43 C44 C45 -0.3(3) . . . . ?
O4 C43 C44 Se2 -4.3(2) . . . . ?
C48 C43 C44 Se2 175.96(14) . . . . ?
C30 Se2 C44 C45 -99.02(15) . . . . ?
Ti1 Se2 C44 C45 174.97(15) . . . . ?
C30 Se2 C44 C43 84.67(15) . . . . ?
Ti1 Se2 C44 C43 -1.34(14) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C7 -177.70(18) . . . . ?
C15 C20 C19 C18 -1.3(3) . . . . ?
C25 C20 C19 C18 -179.93(19) . . . . ?
C17 C18 C19 C20 -2.0(3) . . . . ?
C21 C18 C19 C20 178.99(18) . . . . ?
O4 C43 C48 C47 -178.86(16) . . . . ?
C44 C43 C48 C47 0.9(3) . . . . ?
O4 C43 C48 C53 2.9(3) . . . . ?
C44 C43 C48 C53 -177.34(17) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C49 C46 C47 C48 179.63(18) . . . . ?
C43 C48 C47 C46 -0.7(3) . . . . ?
C53 C48 C47 C46 177.53(18) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C11 C6 C5 C4 -179.96(18) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C7 C4 C5 C6 177.92(19) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C35 C32 C33 C34 177.13(18) . . . . ?
C29 C34 C33 C32 0.8(3) . . . . ?
C39 C34 C33 C32 -178.06(18) . . . . ?
C33 C34 C39 C42 -6.6(3) . . . . ?
C29 C34 C39 C42 174.58(17) . . . . ?
C33 C34 C39 C41 112.8(2) . . . . ?
C29 C34 C39 C41 -66.0(2) . . . . ?
C33 C34 C39 C40 -125.9(2) . . . . ?
C29 C34 C39 C40 55.3(2) . . . . ?
C19 C20 C25 C27 -127.5(2) . . . . ?
C15 C20 C25 C27 54.0(3) . . . . ?
C19 C20 C25 C28 -7.9(3) . . . . ?
C15 C20 C25 C28 173.5(2) . . . . ?
C19 C20 C25 C26 111.3(2) . . . . ?
C15 C20 C25 C26 -67.3(2) . . . . ?
C5 C6 C11 C14 -1.9(3) . . . . ?
C1 C6 C11 C14 178.67(18) . . . . ?
C5 C6 C11 C12 117.1(2) . . . . ?
C1 C6 C11 C12 -62.4(2) . . . . ?
C5 C6 C11 C13 -121.1(2) . . . . ?
C1 C6 C11 C13 59.4(2) . . . . ?
C3 C4 C7 C8 -12.9(3) . . . . ?
C5 C4 C7 C8 169.5(2) . . . . ?
C3 C4 C7 C10 106.2(2) . . . . ?
C5 C4 C7 C10 -71.3(3) . . . . ?
C3 C4 C7 C9 -133.5(2) . . . . ?
C5 C4 C7 C9 49.0(3) . . . . ?
C47 C48 C53 C54 0.9(3) . . . . ?
C43 C48 C53 C54 179.0(2) . . . . ?
C47 C48 C53 C55 121.1(2) . . . . ?
C43 C48 C53 C55 -60.8(2) . . . . ?
C47 C48 C53 C56 -117.7(2) . . . . ?
C43 C48 C53 C56 60.4(2) . . . . ?
C17 C18 C21 C22 1.0(3) . . . . ?
C19 C18 C21 C22 179.88(19) . . . . ?
C17 C18 C21 C24 -119.3(2) . . . . ?
C19 C18 C21 C24 59.6(2) . . . . ?
C17 C18 C21 C23 121.2(2) . . . . ?
C19 C18 C21 C23 -59.9(2) . . . . ?
C47 C46 C49 C52 -117.4(2) . . . . ?
C45 C46 C49 C52 62.3(2) . . . . ?
C47 C46 C49 C51 122.5(2) . . . . ?
C45 C46 C49 C51 -57.8(2) . . . . ?
C47 C46 C49 C50 2.5(3) . . . . ?
C45 C46 C49 C50 -177.80(19) . . . . ?
C31 C32 C35 C36 -15.7(3) . . . . ?
C33 C32 C35 C36 167.0(2) . . . . ?
C31 C32 C35 C38 104.2(2) . . . . ?
C33 C32 C35 C38 -73.1(3) . . . . ?
C31 C32 C35 C37 -135.4(2) . . . . ?
C33 C32 C35 C37 47.2(3) . . . . ?
C59 C58 C63 C62 -0.8(4) . . . . ?
C59 C58 C63 C64 179.8(2) . . . . ?
C61 C62 C63 C58 -0.9(4) . . . . ?
C61 C62 C63 C64 178.5(2) . . . . ?
C63 C58 C59 C60 1.8(4) . . . . ?
C58 C59 C60 C61 -1.1(4) . . . . ?
C59 C60 C61 C62 -0.7(4) . . . . ?
C63 C62 C61 C60 1.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.054

_database_code_depnum_ccdc_archive 'CCDC 983008'
#######################################################################
#
#                 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_Zr[ArO2Se]2_Ar=2,4-tBu2C6H2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H88 O5 Se2 Zr, 4(C4 H8 O)'
_chemical_formula_sum            'C76 H120 O9 Se2 Zr'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1426.86

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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_int_tables_number      15


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                   26.458(4)
_cell_length_b                   10.2668(17)
_cell_length_c                   30.390(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.026(2)
_cell_angle_gamma                90.00
_cell_volume                     7597(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8760
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      24.2
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            44250
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.39
_reflns_number_total             9201
_reflns_number_gt                6958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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. he crystal contained 
 disordered solvent likely to be four THF molecules per complex, which could 
 not be reasonably modelled. SQUEEZE was used to remove the effects of this 
 disordered solvent, and calculated total electron count in reasonable 
 agreement.  The formula therefor includes four THF molecules per complex. 
 One t-butyl group is rotationally disordered. Some residual electron density 
 remins in the vicinity od disordered t-Butyl groups.
;

_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)+(0.0788P)²+7.8271P] where P=(Fo²+2Fc²)/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         9201
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Zr1 Zr 0.0000 0.14095(4) 0.2500 0.02528(12) Uani 1 2 d S . .
Se1 Se 0.057803(12) -0.09371(3) 0.296074(11) 0.02683(10) Uani 1 1 d . . .
O1 O 0.07911(9) 0.1928(2) 0.29767(8) 0.0344(5) Uani 1 1 d . . .
O2 O -0.02666(9) 0.0952(2) 0.30135(8) 0.0312(5) Uani 1 1 d . . .
O3 O 0.0000 0.3583(3) 0.2500 0.0396(8) Uani 1 2 d S . .
C1 C 0.12373(13) 0.1315(3) 0.32800(12) 0.0328(7) Uani 1 1 d . . .
C2 C 0.12365(12) -0.0037(3) 0.33440(11) 0.0292(6) Uani 1 1 d . . .
C3 C 0.16842(14) -0.0728(3) 0.36482(13) 0.0358(8) Uani 1 1 d . . .
H3 H 0.1659 -0.1646 0.3673 0.043 Uiso 1 1 calc R . .
C6 C 0.17292(14) 0.1991(3) 0.35511(13) 0.0418(8) Uani 1 1 d . . .
C7 C 0.17816(17) 0.3456(4) 0.35038(18) 0.0651(14) Uani 1 1 d . . .
C8 C 0.1364(2) 0.4188(5) 0.3632(2) 0.097(2) Uani 1 1 d . . .
H8A H 0.1448 0.4082 0.3974 0.145 Uiso 1 1 calc R . .
H8B H 0.0997 0.3844 0.3446 0.145 Uiso 1 1 calc R . .
H8C H 0.1377 0.5115 0.3559 0.145 Uiso 1 1 calc R . .
C9 C 0.1696(2) 0.3780(5) 0.2982(2) 0.097(2) Uani 1 1 d . . .
H9A H 0.1710 0.4726 0.2945 0.146 Uiso 1 1 calc R . .
H9B H 0.1338 0.3451 0.2764 0.146 Uiso 1 1 calc R . .
H9C H 0.1987 0.3368 0.2907 0.146 Uiso 1 1 calc R . .
C10 C 0.2360(2) 0.3973(4) 0.3820(3) 0.112(3) Uani 1 1 d . . .
H10A H 0.2427 0.3842 0.4158 0.167 Uiso 1 1 calc R . .
H10B H 0.2382 0.4904 0.3758 0.167 Uiso 1 1 calc R . .
H10C H 0.2637 0.3500 0.3744 0.167 Uiso 1 1 calc R . .
C11 C 0.26783(16) -0.0790(4) 0.42713(18) 0.0610(13) Uani 1 1 d . . .
C12 C 0.2780(2) -0.0306(7) 0.47854(18) 0.0934(19) Uani 1 1 d . . .
H12A H 0.3099 -0.0759 0.5018 0.140 Uiso 1 1 calc R . .
H12B H 0.2455 -0.0490 0.4855 0.140 Uiso 1 1 calc R . .
H12C H 0.2849 0.0634 0.4806 0.140 Uiso 1 1 calc R . .
C13 C 0.31686(18) -0.0481(6) 0.4150(2) 0.093(2) Uani 1 1 d . . .
H13A H 0.3491 -0.0950 0.4370 0.139 Uiso 1 1 calc R . .
H13B H 0.3240 0.0458 0.4182 0.139 Uiso 1 1 calc R . .
H13C H 0.3092 -0.0750 0.3821 0.139 Uiso 1 1 calc R . .
C14 C 0.25996(19) -0.2263(5) 0.4251(2) 0.090(2) Uani 1 1 d . . .
H14A H 0.2561 -0.2584 0.3936 0.134 Uiso 1 1 calc R . .
H14B H 0.2268 -0.2477 0.4306 0.134 Uiso 1 1 calc R . .
H14C H 0.2919 -0.2674 0.4499 0.134 Uiso 1 1 calc R . .
C15 C -0.02007(12) -0.0021(3) 0.33264(10) 0.0269(6) Uani 1 1 d . . .
C16 C 0.01805(12) -0.0995(3) 0.33749(11) 0.0269(6) Uani 1 1 d . . .
C17 C 0.02713(13) -0.2019(3) 0.36943(11) 0.0319(7) Uani 1 1 d . . .
H17 H 0.0536 -0.2667 0.3716 0.038 Uiso 1 1 calc R . .
C18 C -0.00234(14) -0.2094(3) 0.39805(11) 0.0357(7) Uani 1 1 d . . .
C19 C -0.04109(15) -0.1115(3) 0.39312(12) 0.0382(8) Uani 1 1 d . . .
H19 H -0.0616 -0.1161 0.4127 0.046 Uiso 1 1 calc R . .
C20 C -0.05134(14) -0.0079(3) 0.36120(12) 0.0343(7) Uani 1 1 d . . .
C21 C -0.09425(17) 0.0977(4) 0.35744(15) 0.0479(9) Uani 1 1 d . . .
C22 C -0.0661(2) 0.2311(4) 0.37120(17) 0.0603(12) Uani 1 1 d . . .
H22A H -0.0386 0.2277 0.4041 0.090 Uiso 1 1 calc R . .
H22B H -0.0936 0.2976 0.3689 0.090 Uiso 1 1 calc R . .
H22C H -0.0481 0.2531 0.3494 0.090 Uiso 1 1 calc R . .
C23 C -0.13763(18) 0.1032(5) 0.30512(18) 0.0660(13) Uani 1 1 d . . .
H23A H -0.1663 0.1663 0.3030 0.099 Uiso 1 1 calc R . .
H23B H -0.1542 0.0169 0.2957 0.099 Uiso 1 1 calc R . .
H23C H -0.1198 0.1297 0.2837 0.099 Uiso 1 1 calc R . .
C24 C -0.1240(2) 0.0708(5) 0.3905(2) 0.0737(15) Uani 1 1 d . . .
H24A H -0.0972 0.0650 0.4236 0.110 Uiso 1 1 calc R . .
H24B H -0.1442 -0.0115 0.3813 0.110 Uiso 1 1 calc R . .
H24C H -0.1499 0.1418 0.3878 0.110 Uiso 1 1 calc R . .
C25 C 0.00724(17) -0.3192(4) 0.43541(13) 0.0482(9) Uani 1 1 d . . .
C26 C -0.0471(2) -0.3839(6) 0.4278(2) 0.095(2) Uani 1 1 d . . .
H26A H -0.0409 -0.4555 0.4506 0.143 Uiso 1 1 calc R . .
H26B H -0.0637 -0.4180 0.3951 0.143 Uiso 1 1 calc R . .
H26C H -0.0719 -0.3198 0.4327 0.143 Uiso 1 1 calc R . .
C27 C 0.0475(3) -0.4203(6) 0.4316(2) 0.103(2) Uani 1 1 d . . .
H27A H 0.0830 -0.3788 0.4379 0.155 Uiso 1 1 calc R . .
H27B H 0.0331 -0.4577 0.3994 0.155 Uiso 1 1 calc R . .
H27C H 0.0523 -0.4895 0.4551 0.155 Uiso 1 1 calc R . .
C28 C 0.0322(3) -0.2613(5) 0.48519(16) 0.0867(18) Uani 1 1 d . . .
H28A H 0.0077 -0.1940 0.4886 0.130 Uiso 1 1 calc R . .
H28B H 0.0679 -0.2225 0.4902 0.130 Uiso 1 1 calc R . .
H28C H 0.0372 -0.3299 0.5089 0.130 Uiso 1 1 calc R . .
C29 C -0.01683(18) 0.4388(4) 0.28084(16) 0.0518(10) Uani 1 1 d . . .
H29A H 0.0064 0.4222 0.3149 0.062 Uiso 1 1 calc R . .
H29B H -0.0557 0.4224 0.2754 0.062 Uiso 1 1 calc R . .
C30 C -0.0092(4) 0.5747(4) 0.2672(3) 0.118(3) Uani 1 1 d . . .
H30A H -0.0447 0.6216 0.2563 0.141 Uiso 1 1 calc R . .
H30B H 0.0171 0.6211 0.2954 0.141 Uiso 1 1 calc R . .
C31 C 0.21666(14) -0.0099(4) 0.39157(13) 0.0408(8) Uani 1 1 d . . .
C32 C 0.21746(15) 0.1248(4) 0.38559(14) 0.0432(9) Uani 1 1 d . . .
H5 H 0.2506 0.1696 0.4035 0.052 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
Zr1 O2 2.004(2) . ?
Zr1 O2 2.004(2) 2 ?
Zr1 O1 2.096(2) . ?
Zr1 O1 2.096(2) 2 ?
Zr1 O3 2.232(3) . ?
Zr1 Se1 2.9032(6) 2 ?
Zr1 Se1 2.9033(6) . ?
Se1 C2 1.913(3) . ?
Se1 C16 1.931(3) . ?
O1 C1 1.337(4) . ?
O2 C15 1.342(3) . ?
O3 C29 1.445(4) 2 ?
O3 C29 1.445(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.380(4) . ?
C3 C31 1.377(5) . ?
C3 H3 0.9500 . ?
C6 C32 1.405(5) . ?
C6 C7 1.523(5) . ?
C7 C8 1.507(7) . ?
C7 C9 1.547(8) . ?
C7 C10 1.548(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.514(7) . ?
C11 C14 1.524(6) . ?
C11 C31 1.536(5) . ?
C11 C12 1.559(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.386(4) . ?
C15 C20 1.415(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(5) . ?
C18 C25 1.549(5) . ?
C19 C20 1.393(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.542(5) . ?
C21 C24 1.524(5) . ?
C21 C22 1.537(6) . ?
C21 C23 1.556(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.515(6) . ?
C25 C26 1.518(6) . ?
C25 C27 1.524(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.492(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C30 1.313(11) 2 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.396(5) . ?
C32 H5 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
O2 Zr1 O2 152.86(12) . 2 ?
O2 Zr1 O1 94.69(9) . . ?
O2 Zr1 O1 92.14(9) 2 . ?
O2 Zr1 O1 92.14(9) . 2 ?
O2 Zr1 O1 94.70(9) 2 2 ?
O1 Zr1 O1 150.56(12) . 2 ?
O2 Zr1 O3 103.57(6) . . ?
O2 Zr1 O3 103.57(6) 2 . ?
O1 Zr1 O3 75.28(6) . . ?
O1 Zr1 O3 75.28(6) 2 . ?
O2 Zr1 Se1 84.34(6) . 2 ?
O2 Zr1 Se1 73.09(6) 2 2 ?
O1 Zr1 Se1 137.69(6) . 2 ?
O1 Zr1 Se1 71.47(6) 2 2 ?
O3 Zr1 Se1 146.086(9) . 2 ?
O2 Zr1 Se1 73.09(6) . . ?
O2 Zr1 Se1 84.34(6) 2 . ?
O1 Zr1 Se1 71.47(6) . . ?
O1 Zr1 Se1 137.70(6) 2 . ?
O3 Zr1 Se1 146.084(9) . . ?
Se1 Zr1 Se1 67.831(18) 2 . ?
C2 Se1 C16 102.49(13) . . ?
C2 Se1 Zr1 94.31(9) . . ?
C16 Se1 Zr1 91.21(9) . . ?
C1 O1 Zr1 136.9(2) . . ?
C15 O2 Zr1 137.59(19) . . ?
C29 O3 C29 110.2(4) 2 . ?
C29 O3 Zr1 124.92(19) 2 . ?
C29 O3 Zr1 124.91(19) . . ?
O1 C1 C2 120.9(3) . . ?
O1 C1 C6 122.1(3) . . ?
C2 C1 C6 117.0(3) . . ?
C3 C2 C1 123.7(3) . . ?
C3 C2 Se1 119.9(2) . . ?
C1 C2 Se1 116.4(2) . . ?
C31 C3 C2 120.6(3) . . ?
C31 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C32 C6 C1 117.3(3) . . ?
C32 C6 C7 121.0(3) . . ?
C1 C6 C7 121.7(3) . . ?
C8 C7 C6 111.4(4) . . ?
C8 C7 C9 109.3(5) . . ?
C6 C7 C9 109.1(4) . . ?
C8 C7 C10 108.4(4) . . ?
C6 C7 C10 112.6(3) . . ?
C9 C7 C10 105.9(5) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.3(4) . . ?
C13 C11 C31 109.6(4) . . ?
C14 C11 C31 111.2(3) . . ?
C13 C11 C12 110.4(4) . . ?
C14 C11 C12 108.9(5) . . ?
C31 C11 C12 108.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 120.0(3) . . ?
O2 C15 C20 121.4(3) . . ?
C16 C15 C20 118.7(3) . . ?
C15 C16 C17 122.7(3) . . ?
C15 C16 Se1 117.9(2) . . ?
C17 C16 Se1 119.3(2) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 C25 122.2(3) . . ?
C19 C18 C25 120.2(3) . . ?
C20 C19 C18 123.9(3) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C19 C20 C15 117.2(3) . . ?
C19 C20 C21 121.7(3) . . ?
C15 C20 C21 121.0(3) . . ?
C24 C21 C22 107.6(4) . . ?
C24 C21 C20 112.3(3) . . ?
C22 C21 C20 110.0(3) . . ?
C24 C21 C23 108.3(4) . . ?
C22 C21 C23 109.4(4) . . ?
C20 C21 C23 109.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 110.0(4) . . ?
C28 C25 C27 107.4(4) . . ?
C26 C25 C27 109.8(5) . . ?
C28 C25 C18 109.2(3) . . ?
C26 C25 C18 109.4(3) . . ?
C27 C25 C18 111.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 104.2(3) . . ?
O3 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
O3 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C30 C30 C29 110.7(3) 2 . ?
C30 C30 H30A 109.5 2 . ?
C29 C30 H30A 109.5 . . ?
C30 C30 H30B 109.5 2 . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C3 C31 C32 116.5(3) . . ?
C3 C31 C11 123.9(3) . . ?
C32 C31 C11 119.7(3) . . ?
C31 C32 C6 124.9(3) . . ?
C31 C32 H5 117.6 . . ?
C6 C32 H5 117.6 . . ?

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
O2 Zr1 Se1 C2 -100.58(11) . . . . ?
O2 Zr1 Se1 C2 94.68(11) 2 . . . ?
O1 Zr1 Se1 C2 0.50(11) . . . . ?
O1 Zr1 Se1 C2 -174.56(13) 2 . . . ?
O3 Zr1 Se1 C2 -11.30(9) . . . . ?
Se1 Zr1 Se1 C2 168.70(9) 2 . . . ?
O2 Zr1 Se1 C16 2.05(11) . . . . ?
O2 Zr1 Se1 C16 -162.69(11) 2 . . . ?
O1 Zr1 Se1 C16 103.13(11) . . . . ?
O1 Zr1 Se1 C16 -71.93(13) 2 . . . ?
O3 Zr1 Se1 C16 91.33(9) . . . . ?
Se1 Zr1 Se1 C16 -88.67(9) 2 . . . ?
O2 Zr1 O1 C1 70.9(3) . . . . ?
O2 Zr1 O1 C1 -82.8(3) 2 . . . ?
O1 Zr1 O1 C1 173.7(3) 2 . . . ?
O3 Zr1 O1 C1 173.7(3) . . . . ?
Se1 Zr1 O1 C1 -15.8(4) 2 . . . ?
Se1 Zr1 O1 C1 0.5(3) . . . . ?
O2 Zr1 O2 C15 29.5(3) 2 . . . ?
O1 Zr1 O2 C15 -74.6(3) . . . . ?
O1 Zr1 O2 C15 134.1(3) 2 . . . ?
O3 Zr1 O2 C15 -150.5(3) . . . . ?
Se1 Zr1 O2 C15 63.0(3) 2 . . . ?
Se1 Zr1 O2 C15 -5.6(3) . . . . ?
O2 Zr1 O3 C29 179.2(2) . . . 2 ?
O2 Zr1 O3 C29 -0.8(2) 2 . . 2 ?
O1 Zr1 O3 C29 87.9(2) . . . 2 ?
O1 Zr1 O3 C29 -92.1(2) 2 . . 2 ?
Se1 Zr1 O3 C29 -80.6(2) 2 . . 2 ?
Se1 Zr1 O3 C29 99.4(2) . . . 2 ?
O2 Zr1 O3 C29 -0.8(2) . . . . ?
O2 Zr1 O3 C29 179.2(2) 2 . . . ?
O1 Zr1 O3 C29 -92.1(2) . . . . ?
O1 Zr1 O3 C29 87.9(2) 2 . . . ?
Se1 Zr1 O3 C29 99.4(2) 2 . . . ?
Se1 Zr1 O3 C29 -80.6(2) . . . . ?
Zr1 O1 C1 C2 -1.8(5) . . . . ?
Zr1 O1 C1 C6 178.4(3) . . . . ?
O1 C1 C2 C3 179.5(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
O1 C1 C2 Se1 2.1(4) . . . . ?
C6 C1 C2 Se1 -178.1(3) . . . . ?
C16 Se1 C2 C3 88.9(3) . . . . ?
Zr1 Se1 C2 C3 -178.9(2) . . . . ?
C16 Se1 C2 C1 -93.6(3) . . . . ?
Zr1 Se1 C2 C1 -1.4(2) . . . . ?
C1 C2 C3 C31 0.7(5) . . . . ?
Se1 C2 C3 C31 178.0(3) . . . . ?
O1 C1 C6 C32 -179.5(3) . . . . ?
C2 C1 C6 C32 0.7(5) . . . . ?
O1 C1 C6 C7 -1.4(6) . . . . ?
C2 C1 C6 C7 178.8(4) . . . . ?
C32 C6 C7 C8 -122.0(5) . . . . ?
C1 C6 C7 C8 60.0(6) . . . . ?
C32 C6 C7 C9 117.3(4) . . . . ?
C1 C6 C7 C9 -60.7(5) . . . . ?
C32 C6 C7 C10 0.1(7) . . . . ?
C1 C6 C7 C10 -178.0(5) . . . . ?
Zr1 O2 C15 C16 7.2(5) . . . . ?
Zr1 O2 C15 C20 -172.9(2) . . . . ?
O2 C15 C16 C17 179.4(3) . . . . ?
C20 C15 C16 C17 -0.5(5) . . . . ?
O2 C15 C16 Se1 -2.9(4) . . . . ?
C20 C15 C16 Se1 177.2(2) . . . . ?
C2 Se1 C16 C15 94.4(3) . . . . ?
Zr1 Se1 C16 C15 -0.3(2) . . . . ?
C2 Se1 C16 C17 -87.8(3) . . . . ?
Zr1 Se1 C16 C17 177.5(2) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
Se1 C16 C17 C18 -177.8(2) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C16 C17 C18 C25 -178.2(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C25 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C15 -0.5(5) . . . . ?
C18 C19 C20 C21 -179.6(3) . . . . ?
O2 C15 C20 C19 -179.1(3) . . . . ?
C16 C15 C20 C19 0.8(5) . . . . ?
O2 C15 C20 C21 0.0(5) . . . . ?
C16 C15 C20 C21 179.9(3) . . . . ?
C19 C20 C21 C24 -2.3(6) . . . . ?
C15 C20 C21 C24 178.7(4) . . . . ?
C19 C20 C21 C22 117.5(4) . . . . ?
C15 C20 C21 C22 -61.5(5) . . . . ?
C19 C20 C21 C23 -122.5(4) . . . . ?
C15 C20 C21 C23 58.5(4) . . . . ?
C17 C18 C25 C28 112.0(4) . . . . ?
C19 C18 C25 C28 -66.6(5) . . . . ?
C17 C18 C25 C26 -127.6(4) . . . . ?
C19 C18 C25 C26 53.9(5) . . . . ?
C17 C18 C25 C27 -6.2(6) . . . . ?
C19 C18 C25 C27 175.3(4) . . . . ?
C29 O3 C29 C30 -0.1(4) 2 . . . ?
Zr1 O3 C29 C30 179.9(4) . . . . ?
O3 C29 C30 C30 0.3(12) . . . 2 ?
C2 C3 C31 C32 -0.7(5) . . . . ?
C2 C3 C31 C11 178.4(4) . . . . ?
C13 C11 C31 C3 125.3(5) . . . . ?
C14 C11 C31 C3 5.6(7) . . . . ?
C12 C11 C31 C3 -114.1(5) . . . . ?
C13 C11 C31 C32 -55.5(6) . . . . ?
C14 C11 C31 C32 -175.3(4) . . . . ?
C12 C11 C31 C32 65.1(5) . . . . ?
C3 C31 C32 C6 0.8(6) . . . . ?
C11 C31 C32 C6 -178.4(4) . . . . ?
C1 C6 C32 C31 -0.8(6) . . . . ?
C7 C6 C32 C31 -178.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.096

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.119 0.121 0.474 146 46 ' '
2 0.119 0.879 0.974 147 46 ' '
3 0.250 0.633 0.250 299 100 ' '
4 0.250 0.347 0.750 300 101 ' '
5 0.382 0.619 0.026 146 44 ' '
6 0.382 0.380 0.526 147 44 ' '
7 0.619 0.621 0.474 146 46 ' '
8 0.619 0.379 0.974 147 46 ' '
9 0.750 0.133 0.250 299 100 ' '
10 0.750 0.847 0.750 300 101 ' '
11 0.882 0.119 0.026 146 44 ' '
12 0.882 0.881 0.526 147 44 ' '
_platon_squeeze_details          ?

_database_code_depnum_ccdc_archive 'CCDC 983009'
