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

#######################################################################
#
#                 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_MWS20-B-FS

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H17 F Se Te'
_chemical_formula_moiety         'C24 H17 F Se Te'
_chemical_formula_weight         530.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.8746(9)
_cell_length_b                   22.0446(19)
_cell_length_c                   9.7763(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.385(8)
_cell_angle_gamma                90.0000
_cell_volume                     1906.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13040
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      25.39
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024.00
_exptl_absorpt_coefficient_mu    3.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  0.811

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.286
_diffrn_reflns_number            14559
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3359
_reflns_number_gt                3117
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0652
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3359
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0363P)²+0.1285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.12409(2) -0.03623(2) 0.27370(2) 0.01759(9) Uani 1.0 4 d . . .
Se1 Se 0.06494(3) 0.09996(2) 0.14153(3) 0.01714(9) Uani 1.0 4 d . . .
F1 F 0.3128(2) -0.29519(7) 0.5524(2) 0.0350(5) Uani 1.0 4 d . . .
C1 C 0.3299(3) -0.01281(11) 0.2646(3) 0.0158(6) Uani 1.0 4 d . . .
C2 C 0.4519(3) -0.05199(12) 0.3321(3) 0.0189(6) Uani 1.0 4 d . . .
C3 C 0.5876(3) -0.04571(12) 0.3217(3) 0.0189(6) Uani 1.0 4 d . . .
C4 C 0.6014(3) 0.00066(11) 0.2354(3) 0.0156(6) Uani 1.0 4 d . . .
C5 C 0.4800(3) 0.04194(10) 0.1674(3) 0.0147(6) Uani 1.0 4 d . . .
C6 C 0.5133(3) 0.08706(11) 0.0855(3) 0.0154(6) Uani 1.0 4 d . . .
C7 C 0.4086(3) 0.13120(11) 0.0129(3) 0.0178(6) Uani 1.0 4 d . . .
C8 C 0.2741(3) 0.13121(11) 0.0294(3) 0.0184(6) Uani 1.0 4 d . . .
C9 C 0.2423(3) 0.08774(11) 0.1123(3) 0.0157(6) Uani 1.0 4 d . . .
C10 C 0.3442(3) 0.03840(10) 0.1821(3) 0.0150(6) Uani 1.0 4 d . . .
C11 C 0.7284(3) 0.01891(12) 0.1990(3) 0.0175(6) Uani 1.0 4 d . . .
C12 C 0.6698(3) 0.07669(12) 0.0983(3) 0.0185(6) Uani 1.0 4 d . . .
C13 C 0.1951(3) -0.12517(12) 0.3660(3) 0.0171(6) Uani 1.0 4 d . . .
C14 C 0.1514(3) -0.17607(12) 0.2722(3) 0.0204(6) Uani 1.0 4 d . . .
C15 C 0.1893(4) -0.23392(12) 0.3351(4) 0.0251(7) Uani 1.0 4 d . . .
C16 C 0.2731(4) -0.23905(12) 0.4904(4) 0.0221(6) Uani 1.0 4 d . . .
C17 C 0.3193(3) -0.19001(13) 0.5865(3) 0.0220(6) Uani 1.0 4 d . . .
C18 C 0.2785(3) -0.13259(12) 0.5226(3) 0.0193(6) Uani 1.0 4 d . . .
C19 C 0.1577(3) 0.14145(11) 0.3357(3) 0.0162(6) Uani 1.0 4 d . . .
C20 C 0.0722(4) 0.14708(13) 0.4158(4) 0.0231(6) Uani 1.0 4 d . . .
C21 C 0.1268(4) 0.17985(13) 0.5506(4) 0.0274(7) Uani 1.0 4 d . . .
C22 C 0.2689(4) 0.20585(13) 0.6078(4) 0.0270(7) Uani 1.0 4 d . . .
C23 C 0.3562(4) 0.19907(12) 0.5308(3) 0.0241(7) Uani 1.0 4 d . . .
C24 C 0.2997(4) 0.16718(11) 0.3931(3) 0.0204(6) Uani 1.0 4 d . . .
H2 H 0.4424 -0.0852 0.3890 0.0227 Uiso 1.0 4 calc R . .
H3 H 0.6689 -0.0731 0.3734 0.0227 Uiso 1.0 4 calc R . .
H7 H 0.4263 0.1612 -0.0472 0.0214 Uiso 1.0 4 calc R . .
H8 H 0.2023 0.1625 -0.0186 0.0221 Uiso 1.0 4 calc R . .
H11A H 0.7510 -0.0137 0.1426 0.0210 Uiso 1.0 4 calc R . .
H11B H 0.8210 0.0280 0.2936 0.0210 Uiso 1.0 4 calc R . .
H12A H 0.7362 0.1118 0.1473 0.0222 Uiso 1.0 4 calc R . .
H12B H 0.6656 0.0701 -0.0036 0.0222 Uiso 1.0 4 calc R . .
H14 H 0.0955 -0.1714 0.1648 0.0245 Uiso 1.0 4 calc R . .
H15 H 0.1580 -0.2690 0.2721 0.0301 Uiso 1.0 4 calc R . .
H17 H 0.3774 -0.1951 0.6935 0.0264 Uiso 1.0 4 calc R . .
H18 H 0.3081 -0.0979 0.5869 0.0232 Uiso 1.0 4 calc R . .
H20 H -0.0243 0.1283 0.3779 0.0278 Uiso 1.0 4 calc R . .
H21 H 0.0669 0.1845 0.6036 0.0329 Uiso 1.0 4 calc R . .
H22 H 0.3065 0.2284 0.7001 0.0324 Uiso 1.0 4 calc R . .
H23 H 0.4547 0.2161 0.5716 0.0289 Uiso 1.0 4 calc R . .
H24 H 0.3589 0.1632 0.3391 0.0244 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.137(4) yes . .
Te1 C13 2.142(3) yes . .
Se1 C9 1.915(4) yes . .
Se1 C19 1.932(3) yes . .
F1 C16 1.357(3) yes . .
C1 C2 1.388(4) yes . .
C1 C10 1.430(4) yes . .
C2 C3 1.395(5) yes . .
C3 C4 1.370(5) yes . .
C4 C5 1.414(4) yes . .
C4 C11 1.502(5) yes . .
C5 C6 1.404(4) yes . .
C5 C10 1.413(5) yes . .
C6 C7 1.366(4) yes . .
C6 C12 1.512(5) yes . .
C7 C8 1.407(5) yes . .
C8 C9 1.378(5) yes . .
C9 C10 1.432(4) yes . .
C11 C12 1.556(4) yes . .
C13 C14 1.391(4) yes . .
C13 C18 1.388(4) yes . .
C14 C15 1.393(4) yes . .
C15 C16 1.373(4) yes . .
C16 C17 1.371(4) yes . .
C17 C18 1.390(4) yes . .
C19 C20 1.388(6) yes . .
C19 C24 1.380(4) yes . .
C20 C21 1.385(4) yes . .
C21 C22 1.383(5) yes . .
C22 C23 1.381(6) yes . .
C23 C24 1.396(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 95.71(11) yes . . .
C9 Se1 C19 98.50(12) yes . . .
Te1 C1 C2 118.1(3) yes . . .
Te1 C1 C10 123.24(19) yes . . .
C2 C1 C10 118.5(3) yes . . .
C1 C2 C3 124.2(3) yes . . .
C2 C3 C4 118.7(3) yes . . .
C3 C4 C5 118.3(3) yes . . .
C3 C4 C11 131.9(3) yes . . .
C5 C4 C11 109.8(3) yes . . .
C4 C5 C6 111.1(3) yes . . .
C4 C5 C10 124.1(3) yes . . .
C6 C5 C10 124.8(3) yes . . .
C5 C6 C7 119.1(3) yes . . .
C5 C6 C12 109.6(3) yes . . .
C7 C6 C12 131.3(3) yes . . .
C6 C7 C8 118.4(3) yes . . .
C7 C8 C9 122.7(3) yes . . .
Se1 C9 C8 116.9(2) yes . . .
Se1 C9 C10 122.1(3) yes . . .
C8 C9 C10 120.8(3) yes . . .
C1 C10 C5 115.9(3) yes . . .
C1 C10 C9 130.1(3) yes . . .
C5 C10 C9 114.0(3) yes . . .
C4 C11 C12 104.7(3) yes . . .
C6 C12 C11 104.8(3) yes . . .
Te1 C13 C14 120.85(18) yes . . .
Te1 C13 C18 119.7(2) yes . . .
C14 C13 C18 119.4(3) yes . . .
C13 C14 C15 120.2(3) yes . . .
C14 C15 C16 118.4(3) yes . . .
F1 C16 C15 118.8(3) yes . . .
F1 C16 C17 118.1(3) yes . . .
C15 C16 C17 123.1(3) yes . . .
C16 C17 C18 117.9(3) yes . . .
C13 C18 C17 121.0(3) yes . . .
Se1 C19 C20 117.1(2) yes . . .
Se1 C19 C24 123.1(3) yes . . .
C20 C19 C24 119.8(3) yes . . .
C19 C20 C21 120.4(3) yes . . .
C20 C21 C22 119.8(4) yes . . .
C21 C22 C23 120.1(3) yes . . .
C22 C23 C24 120.1(3) yes . . .
C19 C24 C23 119.8(4) yes . . .
C1 C2 H2 117.878 no . . .
C3 C2 H2 117.877 no . . .
C2 C3 H3 120.651 no . . .
C4 C3 H3 120.649 no . . .
C6 C7 H7 120.809 no . . .
C8 C7 H7 120.808 no . . .
C7 C8 H8 118.638 no . . .
C9 C8 H8 118.643 no . . .
C4 C11 H11A 110.810 no . . .
C4 C11 H11B 110.794 no . . .
C12 C11 H11A 110.805 no . . .
C12 C11 H11B 110.805 no . . .
H11A C11 H11B 108.864 no . . .
C6 C12 H12A 110.791 no . . .
C6 C12 H12B 110.787 no . . .
C11 C12 H12A 110.792 no . . .
C11 C12 H12B 110.789 no . . .
H12A C12 H12B 108.854 no . . .
C13 C14 H14 119.892 no . . .
C15 C14 H14 119.887 no . . .
C14 C15 H15 120.808 no . . .
C16 C15 H15 120.808 no . . .
C16 C17 H17 121.028 no . . .
C18 C17 H17 121.036 no . . .
C13 C18 H18 119.519 no . . .
C17 C18 H18 119.521 no . . .
C19 C20 H20 119.803 no . . .
C21 C20 H20 119.804 no . . .
C20 C21 H21 120.088 no . . .
C22 C21 H21 120.097 no . . .
C21 C22 H22 119.951 no . . .
C23 C22 H22 119.949 no . . .
C22 C23 H23 119.963 no . . .
C24 C23 H23 119.961 no . . .
C19 C24 H24 120.102 no . . .
C23 C24 H24 120.106 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 -99.3(3) no . . . .
C1 Te1 C13 C18 84.4(3) no . . . .
C13 Te1 C1 C2 -8.12(19) no . . . .
C13 Te1 C1 C10 166.65(18) no . . . .
C9 Se1 C19 C20 -166.11(16) no . . . .
C9 Se1 C19 C24 16.58(19) no . . . .
C19 Se1 C9 C8 -93.20(16) no . . . .
C19 Se1 C9 C10 82.25(17) no . . . .
Te1 C1 C2 C3 173.29(16) no . . . .
Te1 C1 C10 C5 -170.23(14) no . . . .
Te1 C1 C10 C9 10.5(4) no . . . .
C2 C1 C10 C5 4.5(4) no . . . .
C2 C1 C10 C9 -174.7(3) no . . . .
C10 C1 C2 C3 -1.7(4) no . . . .
C1 C2 C3 C4 -2.4(4) no . . . .
C2 C3 C4 C5 3.3(4) no . . . .
C2 C3 C4 C11 -178.7(3) no . . . .
C3 C4 C5 C6 179.0(2) no . . . .
C3 C4 C5 C10 -0.2(4) no . . . .
C3 C4 C11 C12 -178.6(3) no . . . .
C5 C4 C11 C12 -0.4(3) no . . . .
C11 C4 C5 C6 0.5(3) no . . . .
C11 C4 C5 C10 -178.7(2) no . . . .
C4 C5 C6 C7 -179.53(19) no . . . .
C4 C5 C6 C12 -0.4(3) no . . . .
C4 C5 C10 C1 -3.7(4) no . . . .
C4 C5 C10 C9 175.7(2) no . . . .
C6 C5 C10 C1 177.2(2) no . . . .
C6 C5 C10 C9 -3.4(4) no . . . .
C10 C5 C6 C7 -0.3(4) no . . . .
C10 C5 C6 C12 178.8(2) no . . . .
C5 C6 C7 C8 2.9(4) no . . . .
C5 C6 C12 C11 0.1(3) no . . . .
C7 C6 C12 C11 179.1(3) no . . . .
C12 C6 C7 C8 -175.9(3) no . . . .
C6 C7 C8 C9 -1.7(4) no . . . .
C7 C8 C9 Se1 173.16(19) no . . . .
C7 C8 C9 C10 -2.3(4) no . . . .
Se1 C9 C10 C1 8.6(4) no . . . .
Se1 C9 C10 C5 -170.63(14) no . . . .
C8 C9 C10 C1 -176.1(2) no . . . .
C8 C9 C10 C5 4.6(4) no . . . .
C4 C11 C12 C6 0.2(3) no . . . .
Te1 C13 C14 C15 -175.4(2) no . . . .
Te1 C13 C18 C17 176.6(2) no . . . .
C14 C13 C18 C17 0.3(5) no . . . .
C18 C13 C14 C15 0.9(5) no . . . .
C13 C14 C15 C16 -1.5(5) no . . . .
C14 C15 C16 F1 -178.8(3) no . . . .
C14 C15 C16 C17 1.0(6) no . . . .
F1 C16 C17 C18 180.0(3) no . . . .
C15 C16 C17 C18 0.1(6) no . . . .
C16 C17 C18 C13 -0.7(5) no . . . .
Se1 C19 C20 C21 -175.51(16) no . . . .
Se1 C19 C24 C23 176.80(14) no . . . .
C20 C19 C24 C23 -0.4(4) no . . . .
C24 C19 C20 C21 1.9(4) no . . . .
C19 C20 C21 C22 -1.6(4) no . . . .
C20 C21 C22 C23 -0.1(4) no . . . .
C21 C22 C23 C24 1.6(4) no . . . .
C22 C23 C24 C19 -1.3(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se1 3.2177(7) no . .
Te1 C9 3.600(3) no . .
Se1 C1 3.417(3) no . .
C1 C4 2.835(5) no . .
C2 C5 2.712(4) no . .
C2 C13 3.145(5) no . .
C2 C18 3.520(5) no . .
C3 C6 3.596(4) no . .
C3 C10 2.857(4) no . .
C4 C7 3.599(4) no . .
C5 C8 2.718(4) no . .
C6 C9 2.802(5) no . .
C7 C10 2.874(5) no . .
C8 C24 3.541(5) no . .
C9 C24 3.089(4) no . .
C13 C16 2.746(4) no . .
C14 C17 2.785(4) no . .
C15 C18 2.773(4) no . .
C19 C22 2.775(4) no . .
C20 C23 2.764(5) no . .
C21 C24 2.775(6) no . .
F1 C7 3.488(4) no . 2_645
F1 C12 3.225(4) no . 2_645
F1 C14 3.256(5) no . 4_545
F1 C15 3.541(5) no . 4_545
C4 C6 3.421(4) no . 3_655
C4 C12 3.600(4) no . 3_655
C5 C11 3.509(4) no . 3_655
C5 C12 3.516(4) no . 3_655
C5 C18 3.528(4) no . 3_656
C6 C4 3.421(4) no . 3_655
C6 C18 3.594(4) no . 3_656
C7 F1 3.488(4) no . 2_655
C11 C5 3.509(4) no . 3_655
C12 F1 3.225(4) no . 2_655
C12 C4 3.600(4) no . 3_655
C12 C5 3.516(4) no . 3_655
C14 F1 3.256(5) no . 4_544
C15 F1 3.541(5) no . 4_544
C18 C5 3.528(4) no . 3_656
C18 C6 3.594(4) no . 3_656
Te1 H2 3.0278 no . .
Te1 H14 3.1337 no . .
Te1 H18 3.0957 no . .
Se1 H8 2.8419 no . .
Se1 H20 2.8842 no . .
Se1 H24 3.0197 no . .
F1 H15 2.5406 no . .
F1 H17 2.5287 no . .
C1 H3 3.3071 no . .
C2 H18 3.5208 no . .
C3 H11A 2.9446 no . .
C3 H11B 2.9307 no . .
C4 H2 3.2252 no . .
C4 H12A 3.0888 no . .
C4 H12B 3.0866 no . .
C5 H3 3.2596 no . .
C5 H7 3.2554 no . .
C5 H11A 3.0494 no . .
C5 H11B 3.0443 no . .
C5 H12A 3.0426 no . .
C5 H12B 3.0442 no . .
C6 H8 3.2330 no . .
C6 H11A 3.0969 no . .
C6 H11B 3.0948 no . .
C7 H12A 2.9315 no . .
C7 H12B 2.9402 no . .
C7 H24 3.5066 no . .
C8 H24 2.8481 no . .
C9 H7 3.2963 no . .
C9 H24 2.5965 no . .
C10 H2 3.2739 no . .
C10 H8 3.2939 no . .
C10 H24 3.1223 no . .
C11 H3 2.8727 no . .
C12 H7 2.8696 no . .
C13 H2 2.5101 no . .
C13 H15 3.2752 no . .
C13 H17 3.2777 no . .
C14 H2 3.2639 no . .
C14 H18 3.2559 no . .
C15 H17 3.2667 no . .
C16 H14 3.2360 no . .
C16 H18 3.2252 no . .
C17 H2 3.5532 no . .
C17 H15 3.2650 no . .
C18 H2 2.7005 no . .
C18 H14 3.2577 no . .
C19 H21 3.2632 no . .
C19 H23 3.2588 no . .
C20 H22 3.2520 no . .
C20 H24 3.2546 no . .
C21 H23 3.2520 no . .
C22 H20 3.2508 no . .
C22 H24 3.2633 no . .
C23 H21 3.2527 no . .
C24 H20 3.2514 no . .
C24 H22 3.2644 no . .
H2 H3 2.3241 no . .
H2 H18 2.8039 no . .
H3 H11A 3.0137 no . .
H3 H11B 2.9779 no . .
H7 H8 2.3493 no . .
H7 H12A 2.9986 no . .
H7 H12B 2.9836 no . .
H8 H24 3.1327 no . .
H11A H12A 2.7732 no . .
H11A H12B 2.2585 no . .
H11B H12A 2.2586 no . .
H11B H12B 2.7747 no . .
H14 H15 2.3530 no . .
H17 H18 2.3476 no . .
H20 H21 2.3331 no . .
H21 H22 2.3332 no . .
H22 H23 2.3302 no . .
H23 H24 2.3475 no . .
Te1 H11A 3.3568 no . 1_455
Te1 H11B 3.3930 no . 1_455
Se1 H12A 3.2819 no . 1_455
Se1 H14 3.1206 no . 3_555
F1 H7 2.7718 no . 2_645
F1 H12A 2.7211 no . 2_645
F1 H12B 3.0293 no . 2_645
F1 H14 2.9072 no . 4_545
F1 H15 3.4462 no . 4_545
F1 H22 3.4886 no . 2_646
F1 H23 3.3685 no . 2_646
F1 H23 3.4992 no . 3_656
C1 H12B 2.8645 no . 3_655
C2 H12B 2.9160 no . 3_655
C3 H12B 3.0497 no . 3_655
C3 H18 3.3263 no . 3_656
C4 H12B 3.0353 no . 3_655
C4 H18 2.6516 no . 3_656
C5 H11A 2.9375 no . 3_655
C5 H12B 2.9474 no . 3_655
C5 H18 2.6840 no . 3_656
C6 H11A 3.0368 no . 3_655
C6 H17 3.0720 no . 3_656
C6 H18 2.8990 no . 3_656
C7 H11A 3.0616 no . 3_655
C7 H17 3.0494 no . 3_656
C7 H22 3.4957 no . 1_554
C7 H23 3.4104 no . 4_554
C8 H11A 3.0377 no . 3_655
C8 H14 3.3987 no . 3_555
C8 H17 3.5893 no . 3_656
C8 H22 3.4629 no . 4_554
C9 H11A 3.0041 no . 3_655
C10 H11A 2.9334 no . 3_655
C10 H12B 2.9370 no . 3_655
C10 H18 3.4234 no . 3_656
C11 H18 2.8656 no . 3_656
C11 H20 3.3235 no . 1_655
C12 H17 3.4668 no . 3_656
C12 H18 3.0226 no . 3_656
C12 H20 3.2486 no . 1_655
C13 H20 3.5870 no . 3_556
C13 H21 3.0282 no . 3_556
C14 H8 3.2767 no . 3_555
C14 H21 2.9123 no . 3_556
C14 H23 3.5997 no . 3_656
C15 H12A 3.4669 no . 2_645
C15 H17 3.1777 no . 4_544
C15 H21 3.0488 no . 3_556
C15 H23 3.2387 no . 3_656
C16 H7 3.5349 no . 2_645
C16 H12A 3.5374 no . 2_645
C16 H14 3.5413 no . 4_545
C16 H15 3.4202 no . 4_545
C16 H21 3.2898 no . 3_556
C16 H23 3.0478 no . 3_656
C17 H12A 3.3634 no . 3_656
C17 H15 3.0364 no . 4_545
C17 H20 3.3698 no . 3_556
C17 H21 3.4221 no . 3_556
C17 H23 3.2806 no . 3_656
C17 H24 2.9867 no . 3_656
C18 H11B 3.3294 no . 3_656
C18 H12A 3.3264 no . 3_656
C18 H20 3.0701 no . 3_556
C18 H21 3.2742 no . 3_556
C18 H24 3.2864 no . 3_656
C19 H3 2.9939 no . 3_656
C19 H15 3.4358 no . 2_555
C20 H3 2.9600 no . 3_656
C20 H11B 3.4409 no . 1_455
C20 H12A 3.2807 no . 1_455
C20 H15 2.8732 no . 2_555
C21 H3 2.9717 no . 3_656
C21 H15 3.3541 no . 2_555
C22 H3 2.9801 no . 3_656
C22 H7 3.1792 no . 1_556
C22 H8 3.1086 no . 4_555
C22 H24 3.5284 no . 4_555
C23 H2 3.0792 no . 3_656
C23 H3 2.9769 no . 3_656
C23 H7 3.3199 no . 4_555
C23 H8 3.3477 no . 4_555
C23 H22 3.4407 no . 4_554
C24 H2 3.0764 no . 3_656
C24 H3 2.9973 no . 3_656
C24 H22 2.9958 no . 4_554
H2 C23 3.0792 no . 3_656
H2 C24 3.0764 no . 3_656
H2 H12B 3.4453 no . 3_655
H2 H23 3.0262 no . 3_656
H2 H24 3.0390 no . 3_656
H3 C19 2.9939 no . 3_656
H3 C20 2.9600 no . 3_656
H3 C21 2.9717 no . 3_656
H3 C22 2.9801 no . 3_656
H3 C23 2.9769 no . 3_656
H3 C24 2.9973 no . 3_656
H3 H7 3.4880 no . 3_655
H3 H20 3.4823 no . 3_656
H3 H21 3.5168 no . 3_656
H3 H22 3.5297 no . 3_656
H3 H23 3.5089 no . 3_656
H3 H24 3.5514 no . 3_656
H7 F1 2.7718 no . 2_655
H7 C16 3.5349 no . 2_655
H7 C22 3.1792 no . 1_554
H7 C23 3.3199 no . 4_554
H7 H3 3.4880 no . 3_655
H7 H17 3.2121 no . 3_656
H7 H22 2.6652 no . 1_554
H7 H23 2.9075 no . 4_554
H8 C14 3.2767 no . 3_555
H8 C22 3.1086 no . 4_554
H8 C23 3.3477 no . 4_554
H8 H11A 3.5964 no . 3_655
H8 H14 2.6444 no . 3_555
H8 H21 3.3575 no . 1_554
H8 H22 3.0763 no . 4_554
H8 H23 3.4931 no . 4_554
H11A Te1 3.3568 no . 1_655
H11A C5 2.9375 no . 3_655
H11A C6 3.0368 no . 3_655
H11A C7 3.0616 no . 3_655
H11A C8 3.0377 no . 3_655
H11A C9 3.0041 no . 3_655
H11A C10 2.9334 no . 3_655
H11A H8 3.5964 no . 3_655
H11B Te1 3.3930 no . 1_655
H11B C18 3.3294 no . 3_656
H11B C20 3.4409 no . 1_655
H11B H18 2.5867 no . 3_656
H11B H20 2.6054 no . 1_655
H12A Se1 3.2819 no . 1_655
H12A F1 2.7211 no . 2_655
H12A C15 3.4669 no . 2_655
H12A C16 3.5374 no . 2_655
H12A C17 3.3634 no . 3_656
H12A C18 3.3264 no . 3_656
H12A C20 3.2807 no . 1_655
H12A H15 2.8080 no . 2_655
H12A H17 2.9333 no . 3_656
H12A H18 2.8368 no . 3_656
H12A H20 2.4639 no . 1_655
H12B F1 3.0293 no . 2_655
H12B C1 2.8645 no . 3_655
H12B C2 2.9160 no . 3_655
H12B C3 3.0497 no . 3_655
H12B C4 3.0353 no . 3_655
H12B C5 2.9474 no . 3_655
H12B C10 2.9370 no . 3_655
H12B H2 3.4453 no . 3_655
H14 Se1 3.1206 no . 3_555
H14 F1 2.9072 no . 4_544
H14 C8 3.3987 no . 3_555
H14 C16 3.5413 no . 4_544
H14 H8 2.6444 no . 3_555
H14 H21 3.3181 no . 3_556
H15 F1 3.4462 no . 4_544
H15 C16 3.4202 no . 4_544
H15 C17 3.0364 no . 4_544
H15 C19 3.4358 no . 2_545
H15 C20 2.8732 no . 2_545
H15 C21 3.3541 no . 2_545
H15 H12A 2.8080 no . 2_645
H15 H17 2.7191 no . 4_544
H15 H20 2.7017 no . 2_545
H15 H21 3.4971 no . 2_545
H15 H21 3.5033 no . 3_556
H17 C6 3.0720 no . 3_656
H17 C7 3.0494 no . 3_656
H17 C8 3.5893 no . 3_656
H17 C12 3.4668 no . 3_656
H17 C15 3.1777 no . 4_545
H17 H7 3.2121 no . 3_656
H17 H12A 2.9333 no . 3_656
H17 H15 2.7191 no . 4_545
H17 H20 3.5564 no . 3_556
H17 H22 3.2837 no . 2_646
H17 H23 2.9100 no . 2_646
H17 H24 2.8484 no . 3_656
H18 C3 3.3263 no . 3_656
H18 C4 2.6516 no . 3_656
H18 C5 2.6840 no . 3_656
H18 C6 2.8990 no . 3_656
H18 C10 3.4234 no . 3_656
H18 C11 2.8656 no . 3_656
H18 C12 3.0226 no . 3_656
H18 H11B 2.5867 no . 3_656
H18 H12A 2.8368 no . 3_656
H18 H20 3.0458 no . 3_556
H18 H24 3.3604 no . 3_656
H20 C11 3.3235 no . 1_455
H20 C12 3.2486 no . 1_455
H20 C13 3.5870 no . 3_556
H20 C17 3.3698 no . 3_556
H20 C18 3.0701 no . 3_556
H20 H3 3.4823 no . 3_656
H20 H11B 2.6054 no . 1_455
H20 H12A 2.4639 no . 1_455
H20 H15 2.7017 no . 2_555
H20 H17 3.5564 no . 3_556
H20 H18 3.0458 no . 3_556
H21 C13 3.0282 no . 3_556
H21 C14 2.9123 no . 3_556
H21 C15 3.0488 no . 3_556
H21 C16 3.2898 no . 3_556
H21 C17 3.4221 no . 3_556
H21 C18 3.2742 no . 3_556
H21 H3 3.5168 no . 3_656
H21 H8 3.3575 no . 1_556
H21 H14 3.3181 no . 3_556
H21 H15 3.4971 no . 2_555
H21 H15 3.5033 no . 3_556
H22 F1 3.4886 no . 2_656
H22 C7 3.4957 no . 1_556
H22 C8 3.4629 no . 4_555
H22 C23 3.4407 no . 4_555
H22 C24 2.9958 no . 4_555
H22 H3 3.5297 no . 3_656
H22 H7 2.6652 no . 1_556
H22 H8 3.0763 no . 4_555
H22 H17 3.2837 no . 2_656
H22 H23 3.4786 no . 4_555
H22 H24 2.6829 no . 4_555
H23 F1 3.3685 no . 2_656
H23 F1 3.4992 no . 3_656
H23 C7 3.4104 no . 4_555
H23 C14 3.5997 no . 3_656
H23 C15 3.2387 no . 3_656
H23 C16 3.0478 no . 3_656
H23 C17 3.2806 no . 3_656
H23 H2 3.0262 no . 3_656
H23 H3 3.5089 no . 3_656
H23 H7 2.9075 no . 4_555
H23 H8 3.4931 no . 4_555
H23 H17 2.9100 no . 2_656
H23 H22 3.4786 no . 4_554
H24 C17 2.9867 no . 3_656
H24 C18 3.2864 no . 3_656
H24 C22 3.5284 no . 4_554
H24 H2 3.0390 no . 3_656
H24 H3 3.5514 no . 3_656
H24 H17 2.8484 no . 3_656
H24 H18 3.3604 no . 3_656
H24 H22 2.6829 no . 4_554

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985650'
#######################################################################
#
#                 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_MWS10-FS

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H20 Se Te'
_chemical_formula_moiety         'C25 H20 Se Te'
_chemical_formula_weight         526.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.8544(12)
_cell_length_b                   12.2443(13)
_cell_length_c                   17.5989(19)
_cell_angle_alpha                106.370(8)
_cell_angle_beta                 92.585(7)
_cell_angle_gamma                114.888(8)
_cell_volume                     1999.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6094
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.34
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024.00
_exptl_absorpt_coefficient_mu    3.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_T_max  0.936

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.353
_diffrn_reflns_number            11860
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6654
_reflns_number_gt                5257
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0596
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6653
_refine_ls_number_parameters     489
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.83646(3) 0.36212(2) 0.69330(2) 0.02549(9) Uani 1.0 2 d . . .
Te2 Te 0.92836(3) 0.35271(2) 1.11768(2) 0.02875(9) Uani 1.0 2 d . . .
Se1 Se 0.64351(5) 0.46496(4) 0.62189(3) 0.02642(12) Uani 1.0 2 d . . .
Se2 Se 0.77790(5) 0.45596(4) 1.01550(3) 0.02878(12) Uani 1.0 2 d . . .
C1 C 0.6453(4) 0.1925(4) 0.6370(3) 0.0230(10) Uani 1.0 2 d . . .
C2 C 0.6435(5) 0.0784(4) 0.6341(3) 0.0233(10) Uani 1.0 2 d . . .
C3 C 0.5233(5) -0.0392(4) 0.6072(3) 0.0282(11) Uani 1.0 2 d . . .
C4 C 0.4009(5) -0.0415(4) 0.5850(3) 0.0240(10) Uani 1.0 2 d . . .
C5 C 0.4009(5) 0.0736(4) 0.5841(3) 0.0221(10) Uani 1.0 2 d . . .
C6 C 0.2685(5) 0.0536(4) 0.5546(3) 0.0263(11) Uani 1.0 2 d . . .
C7 C 0.2485(5) 0.1538(4) 0.5470(3) 0.0317(11) Uani 1.0 2 d . . .
C8 C 0.3650(5) 0.2743(4) 0.5693(3) 0.0283(11) Uani 1.0 2 d . . .
C9 C 0.4953(5) 0.2948(4) 0.5972(3) 0.0233(10) Uani 1.0 2 d . . .
C10 C 0.5204(4) 0.1926(4) 0.6075(3) 0.0207(10) Uani 1.0 2 d . . .
C11 C 0.2546(5) -0.1488(4) 0.5579(3) 0.0322(11) Uani 1.0 2 d . . .
C12 C 0.1671(5) -0.0861(4) 0.5350(3) 0.0385(12) Uani 1.0 2 d . . .
C13 C 0.9391(5) 0.2711(4) 0.7392(3) 0.0257(10) Uani 1.0 2 d . . .
C14 C 1.0260(5) 0.2311(4) 0.6981(3) 0.0316(11) Uani 1.0 2 d . . .
C15 C 1.1015(5) 0.1841(4) 0.7333(3) 0.0324(11) Uani 1.0 2 d . . .
C16 C 1.0910(5) 0.1752(4) 0.8095(3) 0.0317(11) Uani 1.0 2 d . . .
C17 C 1.0020(5) 0.2139(4) 0.8498(3) 0.0338(12) Uani 1.0 2 d . . .
C18 C 0.9270(5) 0.2611(4) 0.8158(3) 0.0312(11) Uani 1.0 2 d . . .
C19 C 1.1766(5) 0.1283(4) 0.8485(3) 0.0459(14) Uani 1.0 2 d . . .
C20 C 0.6887(5) 0.4560(4) 0.5160(3) 0.0260(11) Uani 1.0 2 d . . .
C21 C 0.8274(5) 0.5177(4) 0.5115(3) 0.0388(12) Uani 1.0 2 d . . .
C22 C 0.8642(6) 0.5221(5) 0.4379(4) 0.0466(14) Uani 1.0 2 d . . .
C23 C 0.7642(6) 0.4605(5) 0.3688(3) 0.0427(13) Uani 1.0 2 d . . .
C24 C 0.6273(5) 0.3989(4) 0.3734(3) 0.0309(11) Uani 1.0 2 d . . .
C25 C 0.5895(5) 0.3984(4) 0.4471(3) 0.0298(11) Uani 1.0 2 d . . .
C26 C 0.7692(4) 0.1825(4) 1.0315(3) 0.0235(10) Uani 1.0 2 d . . .
C27 C 0.7487(5) 0.0674(4) 1.0408(3) 0.0297(11) Uani 1.0 2 d . . .
C28 C 0.6564(5) -0.0525(4) 0.9844(3) 0.0288(11) Uani 1.0 2 d . . .
C29 C 0.5843(4) -0.0585(4) 0.9174(3) 0.0241(10) Uani 1.0 2 d . . .
C30 C 0.6009(4) 0.0575(4) 0.9074(3) 0.0221(10) Uani 1.0 2 d . . .
C31 C 0.5180(5) 0.0363(4) 0.8365(3) 0.0249(10) Uani 1.0 2 d . . .
C32 C 0.5200(5) 0.1373(4) 0.8168(3) 0.0288(11) Uani 1.0 2 d . . .
C33 C 0.6037(5) 0.2611(4) 0.8723(3) 0.0285(11) Uani 1.0 2 d . . .
C34 C 0.6832(5) 0.2826(4) 0.9432(3) 0.0260(10) Uani 1.0 2 d . . .
C35 C 0.6885(4) 0.1790(4) 0.9635(3) 0.0218(10) Uani 1.0 2 d . . .
C36 C 0.4837(5) -0.1683(4) 0.8455(3) 0.0301(11) Uani 1.0 2 d . . .
C37 C 0.4329(5) -0.1064(4) 0.7938(3) 0.0342(12) Uani 1.0 2 d . . .
C38 C 1.0097(5) 0.2576(4) 1.1750(3) 0.0286(11) Uani 1.0 2 d . . .
C39 C 0.9995(5) 0.2654(4) 1.2546(3) 0.0339(12) Uani 1.0 2 d . . .
C40 C 1.0657(5) 0.2168(4) 1.2947(3) 0.0394(13) Uani 1.0 2 d . . .
C41 C 1.1444(5) 0.1607(4) 1.2572(3) 0.0391(13) Uani 1.0 2 d . . .
C42 C 1.1501(5) 0.1499(4) 1.1769(3) 0.0412(13) Uani 1.0 2 d . . .
C43 C 1.0848(5) 0.1989(4) 1.1370(3) 0.0375(12) Uani 1.0 2 d . . .
C44 C 1.2212(5) 0.1139(5) 1.3030(4) 0.0584(16) Uani 1.0 2 d . . .
C45 C 0.6348(5) 0.4523(4) 1.0770(3) 0.0283(11) Uani 1.0 2 d . . .
C46 C 0.6721(5) 0.5125(4) 1.1605(3) 0.0362(12) Uani 1.0 2 d . . .
C47 C 0.5730(6) 0.5208(4) 1.2061(3) 0.0396(13) Uani 1.0 2 d . . .
C48 C 0.4360(6) 0.4613(4) 1.1687(3) 0.0422(14) Uani 1.0 2 d . . .
C49 C 0.3976(5) 0.3991(4) 1.0852(3) 0.0342(12) Uani 1.0 2 d . . .
C50 C 0.4960(5) 0.3960(4) 1.0411(3) 0.0314(12) Uani 1.0 2 d . . .
H2 H 0.7281 0.0790 0.6513 0.0279 Uiso 1.0 2 calc R . .
H3 H 0.5279 -0.1159 0.6045 0.0338 Uiso 1.0 2 calc R . .
H7 H 0.1594 0.1423 0.5274 0.0381 Uiso 1.0 2 calc R . .
H8 H 0.3525 0.3446 0.5646 0.0340 Uiso 1.0 2 calc R . .
H11A H 0.2228 -0.1827 0.6020 0.0387 Uiso 1.0 2 calc R . .
H11B H 0.2486 -0.2193 0.5109 0.0387 Uiso 1.0 2 calc R . .
H12A H 0.1250 -0.1256 0.4769 0.0462 Uiso 1.0 2 calc R . .
H12B H 0.0926 -0.0955 0.5668 0.0462 Uiso 1.0 2 calc R . .
H14 H 1.0344 0.2357 0.6454 0.0379 Uiso 1.0 2 calc R . .
H15 H 1.1614 0.1576 0.7043 0.0389 Uiso 1.0 2 calc R . .
H17 H 0.9924 0.2078 0.9020 0.0405 Uiso 1.0 2 calc R . .
H18 H 0.8667 0.2870 0.8448 0.0374 Uiso 1.0 2 calc R . .
H21 H 0.8965 0.5568 0.5588 0.0465 Uiso 1.0 2 calc R . .
H22 H 0.9586 0.5675 0.4350 0.0560 Uiso 1.0 2 calc R . .
H23 H 0.7901 0.4607 0.3179 0.0513 Uiso 1.0 2 calc R . .
H24 H 0.5586 0.3567 0.3257 0.0371 Uiso 1.0 2 calc R . .
H25 H 0.4945 0.3581 0.4502 0.0358 Uiso 1.0 2 calc R . .
H27 H 0.7990 0.0694 1.0871 0.0356 Uiso 1.0 2 calc R . .
H28 H 0.6450 -0.1288 0.9935 0.0346 Uiso 1.0 2 calc R . .
H32 H 0.4673 0.1248 0.7678 0.0346 Uiso 1.0 2 calc R . .
H33 H 0.6050 0.3323 0.8601 0.0342 Uiso 1.0 2 calc R . .
H36A H 0.4052 -0.2280 0.8630 0.0361 Uiso 1.0 2 calc R . .
H36B H 0.5300 -0.2158 0.8145 0.0361 Uiso 1.0 2 calc R . .
H37A H 0.4494 -0.1313 0.7381 0.0411 Uiso 1.0 2 calc R . .
H37B H 0.3329 -0.1321 0.7918 0.0411 Uiso 1.0 2 calc R . .
H39 H 0.9470 0.3041 1.2816 0.0407 Uiso 1.0 2 calc R . .
H40 H 1.0570 0.2220 1.3489 0.0472 Uiso 1.0 2 calc R . .
H42 H 1.1996 0.1083 1.1490 0.0494 Uiso 1.0 2 calc R . .
H43 H 1.0917 0.1920 1.0824 0.0450 Uiso 1.0 2 calc R . .
H46 H 0.7657 0.5479 1.1863 0.0435 Uiso 1.0 2 calc R . .
H47 H 0.5994 0.5669 1.2623 0.0475 Uiso 1.0 2 calc R . .
H48 H 0.3671 0.4627 1.1999 0.0506 Uiso 1.0 2 calc R . .
H49 H 0.3033 0.3593 1.0597 0.0411 Uiso 1.0 2 calc R . .
H50 H 0.4697 0.3544 0.9843 0.0376 Uiso 1.0 2 calc R . .
H19A H 1.1583 0.0429 0.8138 0.0551 Uiso 1.0 2 calc R . .
H19B H 1.1523 0.1248 0.9010 0.0551 Uiso 1.0 2 calc R . .
H19C H 1.2750 0.1869 0.8560 0.0551 Uiso 1.0 2 calc R . .
H44A H 1.3113 0.1847 1.3320 0.0701 Uiso 1.0 2 calc R . .
H44B H 1.2347 0.0458 1.2652 0.0701 Uiso 1.0 2 calc R . .
H44C H 1.1674 0.0809 1.3417 0.0701 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.151(3) yes . .
Te1 C13 2.146(6) yes . .
Te2 C26 2.140(3) yes . .
Te2 C38 2.145(6) yes . .
Se1 C9 1.930(4) yes . .
Se1 C20 1.933(5) yes . .
Se2 C34 1.924(4) yes . .
Se2 C45 1.926(5) yes . .
C1 C2 1.375(7) yes . .
C1 C10 1.431(7) yes . .
C2 C3 1.406(5) yes . .
C3 C4 1.355(8) yes . .
C4 C5 1.413(7) yes . .
C4 C11 1.516(5) yes . .
C5 C6 1.400(7) yes . .
C5 C10 1.413(5) yes . .
C6 C7 1.372(8) yes . .
C6 C12 1.518(5) yes . .
C7 C8 1.410(5) yes . .
C8 C9 1.369(7) yes . .
C9 C10 1.443(7) yes . .
C11 C12 1.551(8) yes . .
C13 C14 1.380(7) yes . .
C13 C18 1.394(7) yes . .
C14 C15 1.392(8) yes . .
C15 C16 1.383(8) yes . .
C16 C17 1.384(8) yes . .
C16 C19 1.509(9) yes . .
C17 C18 1.380(8) yes . .
C20 C21 1.389(7) yes . .
C20 C25 1.375(6) yes . .
C21 C22 1.381(8) yes . .
C22 C23 1.380(7) yes . .
C23 C24 1.373(8) yes . .
C24 C25 1.379(7) yes . .
C26 C27 1.389(7) yes . .
C26 C35 1.432(7) yes . .
C27 C28 1.412(5) yes . .
C28 C29 1.352(7) yes . .
C29 C30 1.417(7) yes . .
C29 C36 1.511(5) yes . .
C30 C31 1.398(7) yes . .
C30 C35 1.410(5) yes . .
C31 C32 1.366(8) yes . .
C31 C37 1.520(5) yes . .
C32 C33 1.415(5) yes . .
C33 C34 1.377(7) yes . .
C34 C35 1.433(7) yes . .
C36 C37 1.550(8) yes . .
C38 C39 1.388(7) yes . .
C38 C43 1.379(8) yes . .
C39 C40 1.385(8) yes . .
C40 C41 1.388(8) yes . .
C41 C42 1.389(8) yes . .
C41 C44 1.508(9) yes . .
C42 C43 1.380(9) yes . .
C45 C46 1.396(6) yes . .
C45 C50 1.393(7) yes . .
C46 C47 1.391(8) yes . .
C47 C48 1.381(8) yes . .
C48 C49 1.400(7) yes . .
C49 C50 1.356(8) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 96.31(16) yes . . .
C26 Te2 C38 95.83(16) yes . . .
C9 Se1 C20 99.72(16) yes . . .
C34 Se2 C45 97.79(17) yes . . .
Te1 C1 C2 116.7(4) yes . . .
Te1 C1 C10 124.1(3) yes . . .
C2 C1 C10 119.0(3) yes . . .
C1 C2 C3 123.6(5) yes . . .
C2 C3 C4 119.1(5) yes . . .
C3 C4 C5 118.3(4) yes . . .
C3 C4 C11 132.0(5) yes . . .
C5 C4 C11 109.7(5) yes . . .
C4 C5 C6 111.3(4) yes . . .
C4 C5 C10 124.1(5) yes . . .
C6 C5 C10 124.5(5) yes . . .
C5 C6 C7 119.9(4) yes . . .
C5 C6 C12 109.5(5) yes . . .
C7 C6 C12 130.6(5) yes . . .
C6 C7 C8 117.6(5) yes . . .
C7 C8 C9 123.1(5) yes . . .
Se1 C9 C8 117.4(4) yes . . .
Se1 C9 C10 121.5(3) yes . . .
C8 C9 C10 121.1(4) yes . . .
C1 C10 C5 115.5(4) yes . . .
C1 C10 C9 130.7(3) yes . . .
C5 C10 C9 113.8(4) yes . . .
C4 C11 C12 104.3(4) yes . . .
C6 C12 C11 105.1(4) yes . . .
Te1 C13 C14 122.0(4) yes . . .
Te1 C13 C18 119.3(4) yes . . .
C14 C13 C18 118.5(5) yes . . .
C13 C14 C15 120.4(5) yes . . .
C14 C15 C16 121.3(5) yes . . .
C15 C16 C17 117.8(5) yes . . .
C15 C16 C19 121.1(5) yes . . .
C17 C16 C19 121.1(5) yes . . .
C16 C17 C18 121.6(5) yes . . .
C13 C18 C17 120.4(5) yes . . .
Se1 C20 C21 117.5(4) yes . . .
Se1 C20 C25 122.6(4) yes . . .
C21 C20 C25 119.7(5) yes . . .
C20 C21 C22 119.7(5) yes . . .
C21 C22 C23 120.1(5) yes . . .
C22 C23 C24 120.0(5) yes . . .
C23 C24 C25 120.1(4) yes . . .
C20 C25 C24 120.3(5) yes . . .
Te2 C26 C27 116.9(3) yes . . .
Te2 C26 C35 124.7(3) yes . . .
C27 C26 C35 118.3(3) yes . . .
C26 C27 C28 123.0(5) yes . . .
C27 C28 C29 119.9(5) yes . . .
C28 C29 C30 118.2(3) yes . . .
C28 C29 C36 133.0(4) yes . . .
C30 C29 C36 108.8(4) yes . . .
C29 C30 C31 111.8(3) yes . . .
C29 C30 C35 123.7(5) yes . . .
C31 C30 C35 124.5(5) yes . . .
C30 C31 C32 120.1(4) yes . . .
C30 C31 C37 109.4(5) yes . . .
C32 C31 C37 130.4(4) yes . . .
C31 C32 C33 117.4(5) yes . . .
C32 C33 C34 122.8(5) yes . . .
Se2 C34 C33 117.0(4) yes . . .
Se2 C34 C35 122.0(3) yes . . .
C33 C34 C35 121.0(4) yes . . .
C26 C35 C30 116.7(4) yes . . .
C26 C35 C34 129.2(3) yes . . .
C30 C35 C34 114.1(4) yes . . .
C29 C36 C37 105.3(4) yes . . .
C31 C37 C36 104.4(4) yes . . .
Te2 C38 C39 120.2(4) yes . . .
Te2 C38 C43 121.0(4) yes . . .
C39 C38 C43 118.5(5) yes . . .
C38 C39 C40 120.3(5) yes . . .
C39 C40 C41 121.3(5) yes . . .
C40 C41 C42 117.9(6) yes . . .
C40 C41 C44 120.5(5) yes . . .
C42 C41 C44 121.6(5) yes . . .
C41 C42 C43 120.8(5) yes . . .
C38 C43 C42 121.2(5) yes . . .
Se2 C45 C46 118.8(4) yes . . .
Se2 C45 C50 122.4(4) yes . . .
C46 C45 C50 118.7(5) yes . . .
C45 C46 C47 120.4(5) yes . . .
C46 C47 C48 119.2(5) yes . . .
C47 C48 C49 120.6(6) yes . . .
C48 C49 C50 119.5(5) yes . . .
C45 C50 C49 121.4(4) yes . . .
C1 C2 H2 118.185 no . . .
C3 C2 H2 118.194 no . . .
C2 C3 H3 120.467 no . . .
C4 C3 H3 120.466 no . . .
C6 C7 H7 121.202 no . . .
C8 C7 H7 121.204 no . . .
C7 C8 H8 118.459 no . . .
C9 C8 H8 118.457 no . . .
C4 C11 H11A 110.884 no . . .
C4 C11 H11B 110.878 no . . .
C12 C11 H11A 110.894 no . . .
C12 C11 H11B 110.883 no . . .
H11A C11 H11B 108.915 no . . .
C6 C12 H12A 110.738 no . . .
C6 C12 H12B 110.734 no . . .
C11 C12 H12A 110.736 no . . .
C11 C12 H12B 110.720 no . . .
H12A C12 H12B 108.820 no . . .
C13 C14 H14 119.794 no . . .
C15 C14 H14 119.799 no . . .
C14 C15 H15 119.329 no . . .
C16 C15 H15 119.336 no . . .
C16 C17 H17 119.218 no . . .
C18 C17 H17 119.225 no . . .
C13 C18 H18 119.800 no . . .
C17 C18 H18 119.793 no . . .
C16 C19 H19A 109.470 no . . .
C16 C19 H19B 109.480 no . . .
C16 C19 H19C 109.474 no . . .
H19A C19 H19B 109.472 no . . .
H19A C19 H19C 109.465 no . . .
H19B C19 H19C 109.467 no . . .
C20 C21 H21 120.154 no . . .
C22 C21 H21 120.160 no . . .
C21 C22 H22 119.959 no . . .
C23 C22 H22 119.951 no . . .
C22 C23 H23 119.988 no . . .
C24 C23 H23 119.992 no . . .
C23 C24 H24 119.944 no . . .
C25 C24 H24 119.949 no . . .
C20 C25 H25 119.872 no . . .
C24 C25 H25 119.857 no . . .
C26 C27 H27 118.494 no . . .
C28 C27 H27 118.483 no . . .
C27 C28 H28 120.066 no . . .
C29 C28 H28 120.073 no . . .
C31 C32 H32 121.296 no . . .
C33 C32 H32 121.303 no . . .
C32 C33 H33 118.602 no . . .
C34 C33 H33 118.596 no . . .
C29 C36 H36A 110.679 no . . .
C29 C36 H36B 110.681 no . . .
C37 C36 H36A 110.676 no . . .
C37 C36 H36B 110.682 no . . .
H36A C36 H36B 108.793 no . . .
C31 C37 H37A 110.861 no . . .
C31 C37 H37B 110.869 no . . .
C36 C37 H37A 110.860 no . . .
C36 C37 H37B 110.871 no . . .
H37A C37 H37B 108.909 no . . .
C38 C39 H39 119.844 no . . .
C40 C39 H39 119.826 no . . .
C39 C40 H40 119.374 no . . .
C41 C40 H40 119.373 no . . .
C41 C42 H42 119.590 no . . .
C43 C42 H42 119.582 no . . .
C38 C43 H43 119.423 no . . .
C42 C43 H43 119.423 no . . .
C41 C44 H44A 109.467 no . . .
C41 C44 H44B 109.473 no . . .
C41 C44 H44C 109.464 no . . .
H44A C44 H44B 109.472 no . . .
H44A C44 H44C 109.474 no . . .
H44B C44 H44C 109.476 no . . .
C45 C46 H46 119.792 no . . .
C47 C46 H46 119.805 no . . .
C46 C47 H47 120.406 no . . .
C48 C47 H47 120.397 no . . .
C47 C48 H48 119.724 no . . .
C49 C48 H48 119.717 no . . .
C48 C49 H49 120.231 no . . .
C50 C49 H49 120.227 no . . .
C45 C50 H50 119.278 no . . .
C49 C50 H50 119.287 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 95.5(3) no . . . .
C1 Te1 C13 C18 -89.9(3) no . . . .
C13 Te1 C1 C2 -8.6(3) no . . . .
C13 Te1 C1 C10 167.6(3) no . . . .
C26 Te2 C38 C39 -114.0(3) no . . . .
C26 Te2 C38 C43 72.5(3) no . . . .
C38 Te2 C26 C27 8.0(3) no . . . .
C38 Te2 C26 C35 -168.7(4) no . . . .
C9 Se1 C20 C21 -142.2(4) no . . . .
C9 Se1 C20 C25 41.9(4) no . . . .
C20 Se1 C9 C8 -85.3(3) no . . . .
C20 Se1 C9 C10 94.4(3) no . . . .
C34 Se2 C45 C46 138.9(4) no . . . .
C34 Se2 C45 C50 -43.5(4) no . . . .
C45 Se2 C34 C33 90.1(4) no . . . .
C45 Se2 C34 C35 -86.6(4) no . . . .
Te1 C1 C2 C3 173.1(3) no . . . .
Te1 C1 C10 C5 -170.5(3) no . . . .
Te1 C1 C10 C9 9.6(6) no . . . .
C2 C1 C10 C5 5.5(6) no . . . .
C2 C1 C10 C9 -174.3(4) no . . . .
C10 C1 C2 C3 -3.2(6) no . . . .
C1 C2 C3 C4 -2.2(7) no . . . .
C2 C3 C4 C5 4.7(6) no . . . .
C2 C3 C4 C11 -176.4(4) no . . . .
C3 C4 C5 C6 175.9(4) no . . . .
C3 C4 C5 C10 -2.1(6) no . . . .
C3 C4 C11 C12 -175.3(5) no . . . .
C5 C4 C11 C12 3.7(5) no . . . .
C11 C4 C5 C6 -3.3(5) no . . . .
C11 C4 C5 C10 178.8(4) no . . . .
C4 C5 C6 C7 -178.1(4) no . . . .
C4 C5 C6 C12 1.4(5) no . . . .
C4 C5 C10 C1 -3.1(6) no . . . .
C4 C5 C10 C9 176.8(4) no . . . .
C6 C5 C10 C1 179.2(4) no . . . .
C6 C5 C10 C9 -0.9(6) no . . . .
C10 C5 C6 C7 -0.1(7) no . . . .
C10 C5 C6 C12 179.3(4) no . . . .
C5 C6 C7 C8 0.4(6) no . . . .
C5 C6 C12 C11 1.0(5) no . . . .
C7 C6 C12 C11 -179.6(5) no . . . .
C12 C6 C7 C8 -178.9(4) no . . . .
C6 C7 C8 C9 0.4(7) no . . . .
C7 C8 C9 Se1 178.2(4) no . . . .
C7 C8 C9 C10 -1.5(7) no . . . .
Se1 C9 C10 C1 1.8(6) no . . . .
Se1 C9 C10 C5 -178.1(3) no . . . .
C8 C9 C10 C1 -178.5(4) no . . . .
C8 C9 C10 C5 1.7(6) no . . . .
C4 C11 C12 C6 -2.8(4) no . . . .
Te1 C13 C14 C15 173.57(18) no . . . .
Te1 C13 C18 C17 -173.95(19) no . . . .
C14 C13 C18 C17 0.9(5) no . . . .
C18 C13 C14 C15 -1.1(5) no . . . .
C13 C14 C15 C16 0.5(5) no . . . .
C14 C15 C16 C17 0.4(5) no . . . .
C14 C15 C16 C19 -177.9(3) no . . . .
C15 C16 C17 C18 -0.6(5) no . . . .
C19 C16 C17 C18 177.7(3) no . . . .
C16 C17 C18 C13 -0.0(5) no . . . .
Se1 C20 C21 C22 -175.3(3) no . . . .
Se1 C20 C25 C24 177.5(3) no . . . .
C21 C20 C25 C24 1.6(7) no . . . .
C25 C20 C21 C22 0.8(8) no . . . .
C20 C21 C22 C23 -2.9(8) no . . . .
C21 C22 C23 C24 2.5(9) no . . . .
C22 C23 C24 C25 -0.0(8) no . . . .
C23 C24 C25 C20 -2.0(8) no . . . .
Te2 C26 C27 C28 -174.0(3) no . . . .
Te2 C26 C35 C30 172.0(3) no . . . .
Te2 C26 C35 C34 -7.9(7) no . . . .
C27 C26 C35 C30 -4.6(6) no . . . .
C27 C26 C35 C34 175.5(4) no . . . .
C35 C26 C27 C28 2.8(7) no . . . .
C26 C27 C28 C29 0.7(7) no . . . .
C27 C28 C29 C30 -2.1(7) no . . . .
C27 C28 C29 C36 177.5(4) no . . . .
C28 C29 C30 C31 -178.7(4) no . . . .
C28 C29 C30 C35 0.1(7) no . . . .
C28 C29 C36 C37 176.4(5) no . . . .
C30 C29 C36 C37 -4.0(5) no . . . .
C36 C29 C30 C31 1.6(5) no . . . .
C36 C29 C30 C35 -179.6(4) no . . . .
C29 C30 C31 C32 179.9(4) no . . . .
C29 C30 C31 C37 1.6(6) no . . . .
C29 C30 C35 C26 3.3(7) no . . . .
C29 C30 C35 C34 -176.8(4) no . . . .
C31 C30 C35 C26 -178.1(4) no . . . .
C31 C30 C35 C34 1.8(7) no . . . .
C35 C30 C31 C32 1.1(7) no . . . .
C35 C30 C31 C37 -177.2(4) no . . . .
C30 C31 C32 C33 -2.6(7) no . . . .
C30 C31 C37 C36 -4.0(5) no . . . .
C32 C31 C37 C36 178.0(5) no . . . .
C37 C31 C32 C33 175.2(4) no . . . .
C31 C32 C33 C34 1.2(7) no . . . .
C32 C33 C34 Se2 -174.8(4) no . . . .
C32 C33 C34 C35 1.9(7) no . . . .
Se2 C34 C35 C26 -6.8(7) no . . . .
Se2 C34 C35 C30 173.3(3) no . . . .
C33 C34 C35 C26 176.6(4) no . . . .
C33 C34 C35 C30 -3.3(7) no . . . .
C29 C36 C37 C31 4.7(5) no . . . .
Te2 C38 C39 C40 -172.51(19) no . . . .
Te2 C38 C43 C42 172.8(2) no . . . .
C39 C38 C43 C42 -0.7(5) no . . . .
C43 C38 C39 C40 1.1(5) no . . . .
C38 C39 C40 C41 0.6(5) no . . . .
C39 C40 C41 C42 -2.6(5) no . . . .
C39 C40 C41 C44 177.1(3) no . . . .
C40 C41 C42 C43 3.0(5) no . . . .
C44 C41 C42 C43 -176.8(3) no . . . .
C41 C42 C43 C38 -1.3(6) no . . . .
Se2 C45 C46 C47 174.8(3) no . . . .
Se2 C45 C50 C49 -177.3(3) no . . . .
C46 C45 C50 C49 0.4(7) no . . . .
C50 C45 C46 C47 -2.9(7) no . . . .
C45 C46 C47 C48 4.4(7) no . . . .
C46 C47 C48 C49 -3.4(8) no . . . .
C47 C48 C49 C50 0.9(8) no . . . .
C48 C49 C50 C45 0.7(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se1 3.2289(8) no . .
Te2 Se2 3.2021(8) no . .
Se1 C1 3.429(5) no . .
Se2 C26 3.402(5) no . .
C1 C4 2.826(5) no . .
C2 C5 2.710(7) no . .
C2 C13 3.149(5) no . .
C3 C6 3.578(8) no . .
C3 C10 2.849(7) no . .
C5 C8 2.723(8) no . .
C6 C9 2.794(5) no . .
C7 C10 2.885(7) no . .
C8 C25 3.474(7) no . .
C9 C25 3.269(7) no . .
C13 C16 2.810(8) no . .
C14 C17 2.752(7) no . .
C15 C18 2.751(7) no . .
C20 C23 2.761(8) no . .
C21 C24 2.759(7) no . .
C22 C25 2.755(7) no . .
C26 C29 2.842(5) no . .
C27 C30 2.726(7) no . .
C27 C38 3.127(5) no . .
C27 C43 3.426(7) no . .
C28 C31 3.582(8) no . .
C28 C35 2.839(7) no . .
C30 C33 2.721(7) no . .
C31 C34 2.791(5) no . .
C32 C35 2.882(7) no . .
C33 C50 3.476(7) no . .
C34 C50 3.219(8) no . .
C38 C41 2.806(8) no . .
C39 C42 2.756(8) no . .
C40 C43 2.746(7) no . .
C45 C48 2.773(8) no . .
C46 C49 2.772(7) no . .
C47 C50 2.771(6) no . .
C2 C32 3.543(7) no . .
C3 C5 3.454(6) no . 2_656
C5 C3 3.454(6) no . 2_656
C15 C46 3.365(5) no . 2_767
C16 C46 3.461(6) no . 2_767
C18 C34 3.589(7) no . .
C26 C36 3.549(7) no . 2_657
C28 C30 3.439(7) no . 2_657
C30 C28 3.439(7) no . 2_657
C32 C2 3.543(7) no . .
C34 C18 3.589(7) no . .
C36 C26 3.549(7) no . 2_657
C43 C49 3.592(7) no . 1_655
C46 C15 3.365(5) no . 2_767
C46 C16 3.461(6) no . 2_767
C49 C43 3.592(7) no . 1_455
C50 C50 3.238(8) no . 2_667
Te1 H2 2.9990 no . .
Te1 H14 3.1542 no . .
Te1 H18 3.1007 no . .
Te2 H27 3.0126 no . .
Te2 H39 3.1195 no . .
Te2 H43 3.1222 no . .
Te2 H46 3.5227 no . .
Se1 H8 2.8499 no . .
Se1 H21 2.9014 no . .
Se1 H25 3.0010 no . .
Se2 H33 2.8465 no . .
Se2 H46 2.9285 no . .
Se2 H50 2.9978 no . .
C1 H3 3.2977 no . .
C3 H11A 2.9659 no . .
C3 H11B 2.9204 no . .
C4 H2 3.2248 no . .
C4 H12A 3.0705 no . .
C4 H12B 3.1073 no . .
C5 H3 3.2456 no . .
C5 H7 3.2660 no . .
C5 H11A 3.0322 no . .
C5 H11B 3.0775 no . .
C5 H12A 3.0373 no . .
C5 H12B 3.0495 no . .
C6 H8 3.2329 no . .
C6 H11A 3.0833 no . .
C6 H11B 3.1199 no . .
C7 H12A 2.9380 no . .
C7 H12B 2.9341 no . .
C8 H25 2.7713 no . .
C9 H7 3.2960 no . .
C9 H25 2.9038 no . .
C10 H2 3.2707 no . .
C10 H8 3.2979 no . .
C11 H3 2.8685 no . .
C12 H7 2.8732 no . .
C13 H2 2.5031 no . .
C13 H15 3.2570 no . .
C13 H17 3.2594 no . .
C14 H2 2.9035 no . .
C14 H18 3.2445 no . .
C15 H17 3.2285 no . .
C15 H19A 2.7536 no . .
C15 H19B 3.3084 no . .
C15 H19C 2.7845 no . .
C16 H14 3.2702 no . .
C16 H18 3.2637 no . .
C17 H15 3.2295 no . .
C17 H19A 3.1627 no . .
C17 H19B 2.5658 no . .
C17 H19C 3.1170 no . .
C18 H2 3.1235 no . .
C18 H14 3.2466 no . .
C19 H15 2.6690 no . .
C19 H17 2.6685 no . .
C20 H8 3.5582 no . .
C20 H22 3.2534 no . .
C20 H24 3.2440 no . .
C21 H23 3.2487 no . .
C21 H25 3.2489 no . .
C22 H24 3.2418 no . .
C23 H21 3.2495 no . .
C23 H25 3.2404 no . .
C24 H22 3.2406 no . .
C25 H8 3.3395 no . .
C25 H21 3.2487 no . .
C25 H23 3.2423 no . .
C26 H28 3.3082 no . .
C26 H43 3.5189 no . .
C27 H43 3.3274 no . .
C28 H36A 2.9273 no . .
C28 H36B 2.9616 no . .
C29 H27 3.2360 no . .
C29 H37A 3.1287 no . .
C29 H37B 3.0665 no . .
C30 H28 3.2444 no . .
C30 H32 3.2628 no . .
C30 H36A 3.0659 no . .
C30 H36B 3.0162 no . .
C30 H37A 3.0665 no . .
C30 H37B 3.0181 no . .
C31 H33 3.2303 no . .
C31 H36A 3.1233 no . .
C31 H36B 3.0603 no . .
C32 H37A 2.9224 no . .
C32 H37B 2.9427 no . .
C33 H50 2.7740 no . .
C34 H32 3.3053 no . .
C34 H50 2.8595 no . .
C35 H27 3.2782 no . .
C35 H33 3.2952 no . .
C36 H28 2.8720 no . .
C37 H32 2.8670 no . .
C38 H27 2.4839 no . .
C38 H40 3.2584 no . .
C38 H42 3.2546 no . .
C39 H27 3.1965 no . .
C39 H43 3.2379 no . .
C40 H42 3.2398 no . .
C40 H44A 2.9265 no . .
C40 H44B 3.2754 no . .
C40 H44C 2.6294 no . .
C41 H39 3.2686 no . .
C41 H43 3.2601 no . .
C42 H40 3.2388 no . .
C42 H44A 2.9967 no . .
C42 H44B 2.6180 no . .
C42 H44C 3.2605 no . .
C43 H27 2.7815 no . .
C43 H39 3.2391 no . .
C44 H40 2.6630 no . .
C44 H42 2.6886 no . .
C45 H47 3.2770 no . .
C45 H49 3.2545 no . .
C46 H48 3.2491 no . .
C46 H50 3.2572 no . .
C47 H49 3.2707 no . .
C48 H46 3.2477 no . .
C48 H50 3.2395 no . .
C49 H47 3.2740 no . .
C50 H33 3.4440 no . .
C50 H46 3.2594 no . .
C50 H48 3.2354 no . .
H2 H3 2.3367 no . .
H2 H14 3.0857 no . .
H2 H18 3.4300 no . .
H3 H11A 3.0538 no . .
H3 H11B 2.9416 no . .
H7 H8 2.3555 no . .
H7 H12A 2.9978 no . .
H7 H12B 2.9825 no . .
H8 H25 2.5902 no . .
H11A H12A 2.7830 no . .
H11A H12B 2.2545 no . .
H11B H12A 2.2545 no . .
H11B H12B 2.7574 no . .
H14 H15 2.3295 no . .
H15 H19A 2.6802 no . .
H15 H19B 3.5971 no . .
H15 H19C 2.7516 no . .
H17 H18 2.3154 no . .
H17 H19A 3.3574 no . .
H17 H19B 2.3494 no . .
H17 H19C 3.3004 no . .
H21 H22 2.3329 no . .
H22 H23 2.3289 no . .
H23 H24 2.3221 no . .
H24 H25 2.3262 no . .
H27 H28 2.3410 no . .
H27 H39 3.5533 no . .
H27 H43 2.9041 no . .
H28 H36A 2.9582 no . .
H28 H36B 3.0421 no . .
H32 H33 2.3636 no . .
H32 H37A 2.9505 no . .
H32 H37B 3.0240 no . .
H33 H50 2.7014 no . .
H36A H37A 2.7462 no . .
H36A H37B 2.2534 no . .
H36B H37A 2.2532 no . .
H36B H37B 2.7898 no . .
H39 H40 2.3232 no . .
H40 H44A 2.9960 no . .
H40 H44B 3.5378 no . .
H40 H44C 2.4637 no . .
H42 H43 2.3159 no . .
H42 H44A 3.1157 no . .
H42 H44B 2.4419 no . .
H42 H44C 3.5190 no . .
H46 H47 2.3448 no . .
H47 H48 2.3328 no . .
H48 H49 2.3494 no . .
H49 H50 2.2989 no . .
Te1 H11B 3.4089 no . 2_656
Te1 H22 3.2746 no . 2_766
Te2 H36A 3.3629 no . 2_657
Se1 H25 3.5582 no . 2_666
Se1 H47 3.3645 no . 2_667
Se1 H48 3.0308 no . 2_667
Se2 H17 3.5971 no . 2_767
Se2 H18 3.5596 no . .
Se2 H49 3.3025 no . 2_667
C1 H11B 2.9396 no . 2_656
C1 H12A 3.4858 no . 2_656
C1 H32 3.1382 no . .
C2 H11B 3.4516 no . 2_656
C2 H12A 3.2137 no . 2_656
C2 H32 3.1757 no . .
C2 H37A 3.5808 no . .
C2 H44B 3.1934 no . 2_757
C2 H44C 3.4574 no . 2_757
C3 H32 3.2220 no . .
C3 H37A 2.8462 no . .
C3 H44A 3.3376 no . 2_757
C3 H44B 3.4210 no . 2_757
C4 H32 3.1441 no . .
C4 H37A 3.2846 no . .
C5 H3 3.5709 no . 2_656
C5 H32 3.1038 no . .
C6 H2 3.5380 no . 2_656
C6 H15 3.0897 no . 1_455
C7 H14 3.2796 no . 1_455
C7 H15 2.9599 no . 1_455
C7 H44C 3.4434 no . 1_454
C8 H15 3.5079 no . 1_455
C8 H47 2.9549 no . 2_667
C9 H3 3.5414 no . 2_656
C9 H47 3.0606 no . 2_667
C10 H3 3.5379 no . 2_656
C10 H11B 3.3006 no . 2_656
C10 H32 3.1697 no . .
C11 H22 3.5797 no . 1_445
C12 H2 3.5309 no . 2_656
C12 H7 3.3783 no . 2_556
C12 H14 3.3085 no . 2_656
C12 H15 3.5986 no . 1_455
C12 H40 3.4378 no . 2_657
C13 H46 2.9844 no . 2_767
C13 H44B 3.5042 no . 2_757
C14 H7 3.4895 no . 1_655
C14 H12A 3.0600 no . 2_656
C14 H23 3.5513 no . 2_766
C14 H46 2.8115 no . 2_767
C14 H44C 3.3320 no . 2_757
C15 H46 2.8396 no . 2_767
C15 H47 3.3703 no . 2_767
C15 H44B 3.5565 no . 2_757
C15 H44C 3.1711 no . 2_757
C16 H46 3.0544 no . 2_767
C16 H44B 3.3274 no . 2_757
C16 H44C 3.4644 no . 2_757
C17 H46 3.2037 no . 2_767
C17 H44B 3.1360 no . 2_757
C18 H46 3.1770 no . 2_767
C18 H44B 3.2311 no . 2_757
C19 H27 3.0445 no . 2_757
C19 H28 3.3127 no . 2_757
C19 H32 3.5291 no . 1_655
C19 H50 3.4159 no . 1_655
C20 H8 3.3157 no . 2_666
C20 H11B 3.1622 no . 2_656
C20 H25 3.5565 no . 2_666
C21 H8 3.5015 no . 2_666
C21 H11B 3.2877 no . 2_656
C21 H22 3.1258 no . 2_766
C21 H40 3.1155 no . 2_767
C22 H8 3.3869 no . 2_666
C22 H14 3.4659 no . 2_766
C22 H21 3.1313 no . 2_766
C22 H22 3.5601 no . 2_766
C23 H8 3.1273 no . 2_666
C23 H14 3.5221 no . 2_766
C23 H37A 3.5534 no . 2_656
C23 H39 3.4306 no . 1_554
C23 H47 3.3829 no . 1_554
C24 H3 3.3022 no . 2_656
C24 H8 2.9277 no . 2_666
C24 H36B 3.3114 no . 2_656
C24 H37A 3.0349 no . 2_656
C24 H47 3.2981 no . 1_554
C24 H44A 3.2096 no . 1_454
C25 H3 2.9713 no . 2_656
C25 H8 3.0087 no . 2_666
C25 H11B 3.5333 no . 2_656
C25 H25 3.5200 no . 2_666
C25 H44A 3.1429 no . 1_454
C26 H17 3.3802 no . .
C26 H36A 2.8221 no . 2_657
C26 H37B 3.4771 no . 2_657
C27 H36A 3.2662 no . 2_657
C27 H37B 3.0988 no . 2_657
C27 H19A 3.5002 no . 2_757
C27 H19B 3.3365 no . 2_757
C28 H42 2.9576 no . 2_757
C28 H50 3.5778 no . 2_657
C28 H19B 3.3678 no . 2_757
C29 H42 2.8787 no . 2_757
C30 H18 3.5565 no . .
C30 H28 3.5270 no . 2_657
C30 H42 3.5430 no . 2_757
C32 H18 3.3587 no . .
C32 H19A 3.5885 no . 1_455
C32 H19C 3.0342 no . 1_455
C33 H18 2.8166 no . .
C33 H19C 3.2665 no . 1_455
C34 H18 2.6907 no . .
C35 H17 3.4261 no . .
C35 H18 3.1021 no . .
C35 H28 3.5614 no . 2_657
C35 H36A 3.2376 no . 2_657
C36 H24 3.1105 no . 2_656
C36 H42 3.1887 no . 2_757
C37 H3 3.5170 no . .
C37 H24 3.2323 no . 2_656
C37 H27 3.4393 no . 2_657
C38 H37B 3.5245 no . 2_657
C38 H48 3.5463 no . 1_655
C38 H19A 3.4197 no . 2_757
C39 H21 3.2197 no . 2_767
C39 H37B 3.2217 no . 2_657
C39 H19A 3.2312 no . 2_757
C40 H12B 3.3713 no . 2_657
C40 H21 3.0687 no . 2_767
C40 H19A 3.0533 no . 2_757
C41 H19A 3.0904 no . 2_757
C42 H36B 3.2022 no . 2_757
C42 H48 3.4390 no . 1_655
C42 H19A 3.2283 no . 2_757
C42 H19B 3.4156 no . 2_757
C43 H48 3.2244 no . 1_655
C43 H49 3.0351 no . 1_655
C43 H19A 3.3985 no . 2_757
C43 H19B 3.5414 no . 2_757
C44 H2 2.9415 no . 2_757
C44 H3 3.0963 no . 2_757
C44 H24 3.5273 no . 1_656
C44 H25 3.4532 no . 1_656
C44 H36B 3.4997 no . 2_757
C45 H36A 3.0857 no . 2_657
C45 H50 3.4119 no . 2_667
C46 H23 3.3274 no . 1_556
C46 H36A 3.1158 no . 2_657
C46 H36B 3.5337 no . 2_657
C46 H19C 3.5782 no . 2_767
C47 H15 3.5827 no . 2_767
C47 H23 3.4385 no . 1_556
C47 H24 3.2623 no . 1_556
C47 H33 3.4971 no . 2_667
C47 H36A 3.5600 no . 2_657
C47 H36B 3.3195 no . 2_657
C48 H33 2.9131 no . 2_667
C48 H36B 3.2697 no . 2_657
C49 H28 3.0263 no . 2_657
C49 H33 3.1685 no . 2_667
C49 H36B 3.5160 no . 2_657
C49 H43 3.2070 no . 1_455
C49 H50 3.3563 no . 2_667
C50 H28 2.8277 no . 2_657
C50 H36A 3.4470 no . 2_657
C50 H50 3.0833 no . 2_667
C50 H19C 3.5129 no . 1_455
H2 C6 3.5380 no . 2_656
H2 C12 3.5309 no . 2_656
H2 C44 2.9415 no . 2_757
H2 H12A 2.8721 no . 2_656
H2 H44A 3.1746 no . 2_757
H2 H44B 2.5277 no . 2_757
H2 H44C 2.6695 no . 2_757
H3 C5 3.5709 no . 2_656
H3 C9 3.5414 no . 2_656
H3 C10 3.5379 no . 2_656
H3 C24 3.3022 no . 2_656
H3 C25 2.9713 no . 2_656
H3 C37 3.5170 no . .
H3 C44 3.0963 no . 2_757
H3 H24 3.3004 no . 2_656
H3 H25 2.7461 no . 2_656
H3 H37A 2.5660 no . .
H3 H44A 2.5682 no . 2_757
H3 H44B 3.0215 no . 2_757
H3 H44C 3.2112 no . 2_757
H7 C12 3.3783 no . 2_556
H7 C14 3.4895 no . 1_455
H7 H7 3.5642 no . 2_556
H7 H12A 3.0027 no . 2_556
H7 H12B 2.8809 no . 2_556
H7 H14 2.7720 no . 1_455
H7 H15 3.0639 no . 1_455
H7 H44C 3.1542 no . 1_454
H8 C20 3.3157 no . 2_666
H8 C21 3.5015 no . 2_666
H8 C22 3.3869 no . 2_666
H8 C23 3.1273 no . 2_666
H8 C24 2.9277 no . 2_666
H8 C25 3.0087 no . 2_666
H8 H24 3.3048 no . 2_666
H8 H25 3.4012 no . 2_666
H8 H47 2.8710 no . 2_667
H11A H21 3.4895 no . 1_445
H11A H37A 3.0822 no . .
H11A H37B 3.2891 no . .
H11A H39 3.0905 no . 2_657
H11A H40 3.0726 no . 2_657
H11B Te1 3.4089 no . 2_656
H11B C1 2.9396 no . 2_656
H11B C2 3.4516 no . 2_656
H11B C10 3.3006 no . 2_656
H11B C20 3.1622 no . 2_656
H11B C21 3.2877 no . 2_656
H11B C25 3.5333 no . 2_656
H11B H21 3.5427 no . 2_656
H11B H22 3.0415 no . 1_445
H12A C1 3.4858 no . 2_656
H12A C2 3.2137 no . 2_656
H12A C14 3.0600 no . 2_656
H12A H2 2.8721 no . 2_656
H12A H7 3.0027 no . 2_556
H12A H14 2.3482 no . 2_656
H12A H22 3.2454 no . 1_445
H12B C40 3.3713 no . 2_657
H12B H7 2.8809 no . 2_556
H12B H14 3.5682 no . 2_656
H12B H15 3.1114 no . 1_455
H12B H40 2.5746 no . 2_657
H12B H44C 3.3558 no . 2_657
H14 C7 3.2796 no . 1_655
H14 C12 3.3085 no . 2_656
H14 C22 3.4659 no . 2_766
H14 C23 3.5221 no . 2_766
H14 H7 2.7720 no . 1_655
H14 H12A 2.3482 no . 2_656
H14 H12B 3.5682 no . 2_656
H14 H22 3.0970 no . 2_766
H14 H23 3.2308 no . 2_766
H14 H46 3.2641 no . 2_767
H15 C6 3.0897 no . 1_655
H15 C7 2.9599 no . 1_655
H15 C8 3.5079 no . 1_655
H15 C12 3.5986 no . 1_655
H15 C47 3.5827 no . 2_767
H15 H7 3.0639 no . 1_655
H15 H12B 3.1114 no . 1_655
H15 H46 3.2983 no . 2_767
H15 H47 3.1370 no . 2_767
H15 H44C 3.3993 no . 2_757
H17 Se2 3.5971 no . 2_767
H17 C26 3.3802 no . .
H17 C35 3.4261 no . .
H17 H42 3.3480 no . 2_757
H17 H43 3.3898 no . .
H17 H44B 3.4826 no . 2_757
H18 Se2 3.5596 no . .
H18 C30 3.5565 no . .
H18 C32 3.3587 no . .
H18 C33 2.8166 no . .
H18 C34 2.6907 no . .
H18 C35 3.1021 no . .
H18 H33 3.1238 no . .
H21 C22 3.1313 no . 2_766
H21 C39 3.2197 no . 2_767
H21 C40 3.0687 no . 2_767
H21 H11A 3.4895 no . 1_665
H21 H11B 3.5427 no . 2_656
H21 H21 3.5624 no . 2_766
H21 H22 2.6254 no . 2_766
H21 H39 2.8481 no . 2_767
H21 H40 2.5541 no . 2_767
H22 Te1 3.2746 no . 2_766
H22 C11 3.5797 no . 1_665
H22 C21 3.1258 no . 2_766
H22 C22 3.5601 no . 2_766
H22 H11B 3.0415 no . 1_665
H22 H12A 3.2454 no . 1_665
H22 H14 3.0970 no . 2_766
H22 H21 2.6254 no . 2_766
H22 H22 3.4611 no . 2_766
H22 H39 3.5241 no . 1_554
H23 C14 3.5513 no . 2_766
H23 C46 3.3274 no . 1_554
H23 C47 3.4385 no . 1_554
H23 H14 3.2308 no . 2_766
H23 H36A 3.4566 no . 2_656
H23 H37A 3.5635 no . 2_656
H23 H37B 3.5453 no . 2_656
H23 H39 3.0231 no . 1_554
H23 H46 2.8556 no . 1_554
H23 H47 3.1200 no . 1_554
H24 C36 3.1105 no . 2_656
H24 C37 3.2323 no . 2_656
H24 C44 3.5273 no . 1_454
H24 C47 3.2623 no . 1_554
H24 H3 3.3004 no . 2_656
H24 H8 3.3048 no . 2_666
H24 H36A 3.3697 no . 2_656
H24 H36B 2.4451 no . 2_656
H24 H37A 2.6310 no . 2_656
H24 H47 2.9614 no . 1_554
H24 H44A 2.6550 no . 1_454
H25 Se1 3.5582 no . 2_666
H25 C20 3.5565 no . 2_666
H25 C25 3.5200 no . 2_666
H25 C44 3.4532 no . 1_454
H25 H3 2.7461 no . 2_656
H25 H8 3.4012 no . 2_666
H25 H25 3.3712 no . 2_666
H25 H44A 2.5246 no . 1_454
H27 C19 3.0445 no . 2_757
H27 C37 3.4393 no . 2_657
H27 H36A 3.5062 no . 2_657
H27 H37B 2.7307 no . 2_657
H27 H19A 2.6371 no . 2_757
H27 H19B 2.7026 no . 2_757
H27 H19C 3.3483 no . 2_757
H28 C19 3.3127 no . 2_757
H28 C30 3.5270 no . 2_657
H28 C35 3.5614 no . 2_657
H28 C49 3.0263 no . 2_657
H28 C50 2.8277 no . 2_657
H28 H42 3.0956 no . 2_757
H28 H43 3.4899 no . 2_757
H28 H49 3.0083 no . 2_657
H28 H50 2.6630 no . 2_657
H28 H19A 3.5504 no . 2_757
H28 H19B 2.7897 no . 2_757
H28 H19C 3.1058 no . 2_757
H32 C1 3.1382 no . .
H32 C2 3.1757 no . .
H32 C3 3.2220 no . .
H32 C4 3.1441 no . .
H32 C5 3.1038 no . .
H32 C10 3.1697 no . .
H32 C19 3.5291 no . 1_455
H32 H19A 3.2832 no . 1_455
H32 H19C 2.8821 no . 1_455
H33 C47 3.4971 no . 2_667
H33 C48 2.9131 no . 2_667
H33 C49 3.1685 no . 2_667
H33 H18 3.1238 no . .
H33 H48 2.8968 no . 2_667
H33 H49 3.3085 no . 2_667
H33 H19C 3.2473 no . 1_455
H36A Te2 3.3629 no . 2_657
H36A C26 2.8221 no . 2_657
H36A C27 3.2662 no . 2_657
H36A C35 3.2376 no . 2_657
H36A C45 3.0857 no . 2_657
H36A C46 3.1158 no . 2_657
H36A C47 3.5600 no . 2_657
H36A C50 3.4470 no . 2_657
H36A H23 3.4566 no . 2_656
H36A H24 3.3697 no . 2_656
H36A H27 3.5062 no . 2_657
H36A H46 3.3713 no . 2_657
H36B C24 3.3114 no . 2_656
H36B C42 3.2022 no . 2_757
H36B C44 3.4997 no . 2_757
H36B C46 3.5337 no . 2_657
H36B C47 3.3195 no . 2_657
H36B C48 3.2697 no . 2_657
H36B C49 3.5160 no . 2_657
H36B H24 2.4451 no . 2_656
H36B H42 2.6189 no . 2_757
H36B H48 3.5899 no . 2_657
H36B H44A 3.1869 no . 2_757
H36B H44B 3.2108 no . 2_757
H37A C2 3.5808 no . .
H37A C3 2.8462 no . .
H37A C4 3.2846 no . .
H37A C23 3.5534 no . 2_656
H37A C24 3.0349 no . 2_656
H37A H3 2.5660 no . .
H37A H11A 3.0822 no . .
H37A H23 3.5635 no . 2_656
H37A H24 2.6310 no . 2_656
H37A H44A 3.1553 no . 2_757
H37A H44B 3.1437 no . 2_757
H37B C26 3.4771 no . 2_657
H37B C27 3.0988 no . 2_657
H37B C38 3.5245 no . 2_657
H37B C39 3.2217 no . 2_657
H37B H11A 3.2891 no . .
H37B H23 3.5453 no . 2_656
H37B H27 2.7307 no . 2_657
H37B H39 2.8394 no . 2_657
H37B H19A 3.3690 no . 1_455
H39 C23 3.4306 no . 1_556
H39 H11A 3.0905 no . 2_657
H39 H21 2.8481 no . 2_767
H39 H22 3.5241 no . 1_556
H39 H23 3.0231 no . 1_556
H39 H37B 2.8394 no . 2_657
H40 C12 3.4378 no . 2_657
H40 C21 3.1155 no . 2_767
H40 H11A 3.0726 no . 2_657
H40 H12B 2.5746 no . 2_657
H40 H21 2.5541 no . 2_767
H40 H19A 3.4595 no . 2_757
H42 C28 2.9576 no . 2_757
H42 C29 2.8787 no . 2_757
H42 C30 3.5430 no . 2_757
H42 C36 3.1887 no . 2_757
H42 H17 3.3480 no . 2_757
H42 H28 3.0956 no . 2_757
H42 H36B 2.6189 no . 2_757
H42 H19B 3.5514 no . 2_757
H43 C49 3.2070 no . 1_655
H43 H17 3.3898 no . .
H43 H28 3.4899 no . 2_757
H43 H48 3.3819 no . 1_655
H43 H49 2.4931 no . 1_655
H43 H19B 3.2345 no . .
H46 C13 2.9844 no . 2_767
H46 C14 2.8115 no . 2_767
H46 C15 2.8396 no . 2_767
H46 C16 3.0544 no . 2_767
H46 C17 3.2037 no . 2_767
H46 C18 3.1770 no . 2_767
H46 H14 3.2641 no . 2_767
H46 H15 3.2983 no . 2_767
H46 H23 2.8556 no . 1_556
H46 H36A 3.3713 no . 2_657
H47 Se1 3.3645 no . 2_667
H47 C8 2.9549 no . 2_667
H47 C9 3.0606 no . 2_667
H47 C15 3.3703 no . 2_767
H47 C23 3.3829 no . 1_556
H47 C24 3.2981 no . 1_556
H47 H8 2.8710 no . 2_667
H47 H15 3.1370 no . 2_767
H47 H23 3.1200 no . 1_556
H47 H24 2.9614 no . 1_556
H48 Se1 3.0308 no . 2_667
H48 C38 3.5463 no . 1_455
H48 C42 3.4390 no . 1_455
H48 C43 3.2244 no . 1_455
H48 H33 2.8968 no . 2_667
H48 H36B 3.5899 no . 2_657
H48 H43 3.3819 no . 1_455
H49 Se2 3.3025 no . 2_667
H49 C43 3.0351 no . 1_455
H49 H28 3.0083 no . 2_657
H49 H33 3.3085 no . 2_667
H49 H43 2.4931 no . 1_455
H49 H19B 3.1360 no . 1_455
H49 H19C 3.5332 no . 1_455
H50 C19 3.4159 no . 1_455
H50 C28 3.5778 no . 2_657
H50 C45 3.4119 no . 2_667
H50 C49 3.3563 no . 2_667
H50 C50 3.0833 no . 2_667
H50 H28 2.6630 no . 2_657
H50 H50 3.2142 no . 2_667
H50 H19B 3.3159 no . 1_455
H50 H19C 2.6616 no . 1_455
H19A C27 3.5002 no . 2_757
H19A C32 3.5885 no . 1_655
H19A C38 3.4197 no . 2_757
H19A C39 3.2312 no . 2_757
H19A C40 3.0533 no . 2_757
H19A C41 3.0904 no . 2_757
H19A C42 3.2283 no . 2_757
H19A C43 3.3985 no . 2_757
H19A H27 2.6371 no . 2_757
H19A H28 3.5504 no . 2_757
H19A H32 3.2832 no . 1_655
H19A H37B 3.3690 no . 1_655
H19A H40 3.4595 no . 2_757
H19B C27 3.3365 no . 2_757
H19B C28 3.3678 no . 2_757
H19B C42 3.4156 no . 2_757
H19B C43 3.5414 no . 2_757
H19B H27 2.7026 no . 2_757
H19B H28 2.7897 no . 2_757
H19B H42 3.5514 no . 2_757
H19B H43 3.2345 no . .
H19B H49 3.1360 no . 1_655
H19B H50 3.3159 no . 1_655
H19C C32 3.0342 no . 1_655
H19C C33 3.2665 no . 1_655
H19C C46 3.5782 no . 2_767
H19C C50 3.5129 no . 1_655
H19C H27 3.3483 no . 2_757
H19C H28 3.1058 no . 2_757
H19C H32 2.8821 no . 1_655
H19C H33 3.2473 no . 1_655
H19C H49 3.5332 no . 1_655
H19C H50 2.6616 no . 1_655
H44A C3 3.3376 no . 2_757
H44A C24 3.2096 no . 1_656
H44A C25 3.1429 no . 1_656
H44A H2 3.1746 no . 2_757
H44A H3 2.5682 no . 2_757
H44A H24 2.6550 no . 1_656
H44A H25 2.5246 no . 1_656
H44A H36B 3.1869 no . 2_757
H44A H37A 3.1553 no . 2_757
H44B C2 3.1934 no . 2_757
H44B C3 3.4210 no . 2_757
H44B C13 3.5042 no . 2_757
H44B C15 3.5565 no . 2_757
H44B C16 3.3274 no . 2_757
H44B C17 3.1360 no . 2_757
H44B C18 3.2311 no . 2_757
H44B H2 2.5277 no . 2_757
H44B H3 3.0215 no . 2_757
H44B H17 3.4826 no . 2_757
H44B H36B 3.2108 no . 2_757
H44B H37A 3.1437 no . 2_757
H44C C2 3.4574 no . 2_757
H44C C7 3.4434 no . 1_656
H44C C14 3.3320 no . 2_757
H44C C15 3.1711 no . 2_757
H44C C16 3.4644 no . 2_757
H44C H2 2.6695 no . 2_757
H44C H3 3.2112 no . 2_757
H44C H7 3.1542 no . 1_656
H44C H12B 3.3558 no . 2_657
H44C H15 3.3993 no . 2_757

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985651'
#######################################################################
#
#                 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_mws-21-fs

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H20 O Se Te'
_chemical_formula_moiety         'C25 H20 O Se Te'
_chemical_formula_weight         542.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.212(5)
_cell_length_b                   11.4420(15)
_cell_length_c                   22.113(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.96(4)
_cell_angle_gamma                90.0000
_cell_volume                     2046.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10302
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      26.12
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056.00
_exptl_absorpt_coefficient_mu    3.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_T_max  0.907

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.286
_diffrn_reflns_number            15073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3606
_reflns_number_gt                2387
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1918
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3606
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0977P)²+2.1549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.000
_refine_diff_density_min         -2.120
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.35908(8) 0.38422(6) 1.00839(3) 0.0517(3) Uani 1.0 4 d . . .
Se1 Se 0.32858(14) 0.22965(13) 0.88563(5) 0.0749(5) Uani 1.0 4 d . . .
O1 O 0.3617(9) 0.6504(6) 1.2567(3) 0.0519(17) Uani 1.0 4 d . . .
C1 C 0.1281(12) 0.2939(8) 1.0076(5) 0.045(3) Uani 1.0 4 d . . .
C2 C 0.0400(12) 0.3172(8) 1.0530(5) 0.047(3) Uani 1.0 4 d . . .
C3 C -0.1066(13) 0.2614(9) 1.0598(5) 0.051(3) Uani 1.0 4 d . . .
C4 C -0.1676(14) 0.1763(9) 1.0186(5) 0.055(3) Uani 1.0 4 d . . .
C5 C -0.0806(14) 0.1499(8) 0.9708(5) 0.052(3) Uani 1.0 4 d . . .
C6 C -0.1599(17) 0.0600(9) 0.9332(6) 0.068(4) Uani 1.0 4 d . . .
C7 C -0.093(2) 0.0242(11) 0.8845(7) 0.083(5) Uani 1.0 4 d . . .
C8 C 0.0520(19) 0.0760(12) 0.8750(6) 0.077(4) Uani 1.0 4 d . . .
C9 C 0.1336(14) 0.1647(10) 0.9101(5) 0.060(3) Uani 1.0 4 d . . .
C10 C 0.0667(14) 0.2061(8) 0.9623(5) 0.052(3) Uani 1.0 4 d . . .
C11 C -0.3194(16) 0.1003(9) 1.0128(6) 0.065(4) Uani 1.0 4 d . . .
C12 C -0.3156(16) 0.0247(10) 0.9565(6) 0.074(4) Uani 1.0 4 d . . .
C13 C 0.3537(11) 0.4764(8) 1.0919(4) 0.039(2) Uani 1.0 4 d . . .
C14 C 0.4430(12) 0.4349(9) 1.1468(5) 0.047(3) Uani 1.0 4 d . . .
C15 C 0.4449(12) 0.4941(9) 1.2007(5) 0.046(3) Uani 1.0 4 d . . .
C16 C 0.3564(12) 0.5985(9) 1.2005(5) 0.044(3) Uani 1.0 4 d . . .
C17 C 0.2670(12) 0.6424(9) 1.1457(5) 0.043(3) Uani 1.0 4 d . . .
C18 C 0.2692(11) 0.5809(8) 1.0919(5) 0.040(3) Uani 1.0 4 d . . .
C19 C 0.2596(14) 0.7491(9) 1.2602(5) 0.055(3) Uani 1.0 4 d . . .
C20 C 0.2217(12) 0.3304(10) 0.8204(5) 0.054(3) Uani 1.0 4 d . . .
C21 C 0.2295(14) 0.3017(11) 0.7607(6) 0.062(3) Uani 1.0 4 d . . .
C22 C 0.1560(16) 0.3745(10) 0.7142(6) 0.067(4) Uani 1.0 4 d . . .
C23 C 0.0714(15) 0.4758(11) 0.7284(6) 0.067(4) Uani 1.0 4 d . . .
C24 C 0.0621(14) 0.5019(10) 0.7885(6) 0.058(3) Uani 1.0 4 d . . .
C25 C 0.1379(13) 0.4287(10) 0.8344(6) 0.057(3) Uani 1.0 4 d . . .
H2 H 0.0815 0.3756 1.0821 0.0568 Uiso 1.0 4 calc R . .
H3 H -0.1630 0.2822 1.0922 0.0615 Uiso 1.0 4 calc R . .
H7 H -0.1446 -0.0349 0.8576 0.0995 Uiso 1.0 4 calc R . .
H8 H 0.0996 0.0483 0.8415 0.0922 Uiso 1.0 4 calc R . .
H11A H -0.4208 0.1488 1.0072 0.0781 Uiso 1.0 4 calc R . .
H11B H -0.3162 0.0512 1.0498 0.0781 Uiso 1.0 4 calc R . .
H12A H -0.3121 -0.0592 0.9676 0.0892 Uiso 1.0 4 calc R . .
H12B H -0.4145 0.0392 0.9248 0.0892 Uiso 1.0 4 calc R . .
H14 H 0.5037 0.3642 1.1469 0.0560 Uiso 1.0 4 calc R . .
H15 H 0.5058 0.4644 1.2380 0.0556 Uiso 1.0 4 calc R . .
H17 H 0.2059 0.7129 1.1453 0.0522 Uiso 1.0 4 calc R . .
H18 H 0.2116 0.6112 1.0542 0.0484 Uiso 1.0 4 calc R . .
H19A H 0.1436 0.7273 1.2465 0.0658 Uiso 1.0 4 calc R . .
H19B H 0.2898 0.8113 1.2337 0.0658 Uiso 1.0 4 calc R . .
H19C H 0.2747 0.7769 1.3027 0.0658 Uiso 1.0 4 calc R . .
H21 H 0.2848 0.2327 0.7515 0.0738 Uiso 1.0 4 calc R . .
H22 H 0.1621 0.3567 0.6727 0.0807 Uiso 1.0 4 calc R . .
H23 H 0.0208 0.5261 0.6964 0.0799 Uiso 1.0 4 calc R . .
H24 H 0.0043 0.5693 0.7982 0.0697 Uiso 1.0 4 calc R . .
H25 H 0.1324 0.4460 0.8760 0.0689 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.157(10) yes . .
Te1 C13 2.133(9) yes . .
Se1 C9 1.925(12) yes . .
Se1 C20 1.934(11) yes . .
O1 C16 1.373(12) yes . .
O1 C19 1.416(13) yes . .
C1 C2 1.360(15) yes . .
C1 C10 1.447(13) yes . .
C2 C3 1.394(15) yes . .
C3 C4 1.368(14) yes . .
C4 C5 1.407(17) yes . .
C4 C11 1.507(16) yes . .
C5 C6 1.408(15) yes . .
C5 C10 1.411(16) yes . .
C6 C7 1.36(2) yes . .
C6 C12 1.51(2) yes . .
C7 C8 1.38(3) yes . .
C8 C9 1.379(17) yes . .
C9 C10 1.442(16) yes . .
C11 C12 1.520(18) yes . .
C13 C14 1.389(13) yes . .
C13 C18 1.382(13) yes . .
C14 C15 1.369(15) yes . .
C15 C16 1.398(14) yes . .
C16 C17 1.397(13) yes . .
C17 C18 1.385(14) yes . .
C20 C21 1.373(17) yes . .
C20 C25 1.381(16) yes . .
C21 C22 1.378(17) yes . .
C22 C23 1.414(18) yes . .
C23 C24 1.377(18) yes . .
C24 C25 1.378(16) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 95.4(4) yes . . .
C9 Se1 C20 98.5(5) yes . . .
C16 O1 C19 117.9(8) yes . . .
Te1 C1 C2 118.6(7) yes . . .
Te1 C1 C10 122.6(8) yes . . .
C2 C1 C10 118.7(9) yes . . .
C1 C2 C3 124.7(9) yes . . .
C2 C3 C4 118.6(11) yes . . .
C3 C4 C5 118.6(10) yes . . .
C3 C4 C11 132.1(11) yes . . .
C5 C4 C11 109.4(9) yes . . .
C4 C5 C6 110.9(11) yes . . .
C4 C5 C10 124.1(9) yes . . .
C6 C5 C10 125.0(11) yes . . .
C5 C6 C7 118.7(13) yes . . .
C5 C6 C12 109.0(11) yes . . .
C7 C6 C12 132.2(11) yes . . .
C6 C7 C8 118.1(12) yes . . .
C7 C8 C9 125.4(13) yes . . .
Se1 C9 C8 118.2(10) yes . . .
Se1 C9 C10 123.3(8) yes . . .
C8 C9 C10 118.4(11) yes . . .
C1 C10 C5 115.3(10) yes . . .
C1 C10 C9 130.3(10) yes . . .
C5 C10 C9 114.3(9) yes . . .
C4 C11 C12 105.3(11) yes . . .
C6 C12 C11 105.3(10) yes . . .
Te1 C13 C14 120.1(7) yes . . .
Te1 C13 C18 120.9(7) yes . . .
C14 C13 C18 119.0(9) yes . . .
C13 C14 C15 121.1(9) yes . . .
C14 C15 C16 119.4(9) yes . . .
O1 C16 C15 115.6(8) yes . . .
O1 C16 C17 124.0(9) yes . . .
C15 C16 C17 120.4(9) yes . . .
C16 C17 C18 118.6(9) yes . . .
C13 C18 C17 121.4(8) yes . . .
Se1 C20 C21 119.0(9) yes . . .
Se1 C20 C25 119.8(9) yes . . .
C21 C20 C25 121.2(11) yes . . .
C20 C21 C22 119.1(12) yes . . .
C21 C22 C23 119.9(12) yes . . .
C22 C23 C24 120.2(11) yes . . .
C23 C24 C25 119.1(11) yes . . .
C20 C25 C24 120.6(11) yes . . .
C1 C2 H2 117.659 no . . .
C3 C2 H2 117.638 no . . .
C2 C3 H3 120.723 no . . .
C4 C3 H3 120.719 no . . .
C6 C7 H7 120.951 no . . .
C8 C7 H7 120.949 no . . .
C7 C8 H8 117.290 no . . .
C9 C8 H8 117.295 no . . .
C4 C11 H11A 110.672 no . . .
C4 C11 H11B 110.676 no . . .
C12 C11 H11A 110.688 no . . .
C12 C11 H11B 110.680 no . . .
H11A C11 H11B 108.785 no . . .
C6 C12 H12A 110.678 no . . .
C6 C12 H12B 110.684 no . . .
C11 C12 H12A 110.669 no . . .
C11 C12 H12B 110.672 no . . .
H12A C12 H12B 108.787 no . . .
C13 C14 H14 119.425 no . . .
C15 C14 H14 119.441 no . . .
C14 C15 H15 120.273 no . . .
C16 C15 H15 120.279 no . . .
C16 C17 H17 120.676 no . . .
C18 C17 H17 120.693 no . . .
C13 C18 H18 119.325 no . . .
C17 C18 H18 119.316 no . . .
O1 C19 H19A 109.477 no . . .
O1 C19 H19B 109.477 no . . .
O1 C19 H19C 109.472 no . . .
H19A C19 H19B 109.469 no . . .
H19A C19 H19C 109.465 no . . .
H19B C19 H19C 109.467 no . . .
C20 C21 H21 120.464 no . . .
C22 C21 H21 120.480 no . . .
C21 C22 H22 120.049 no . . .
C23 C22 H22 120.055 no . . .
C22 C23 H23 119.908 no . . .
C24 C23 H23 119.902 no . . .
C23 C24 H24 120.458 no . . .
C25 C24 H24 120.477 no . . .
C20 C25 H25 119.703 no . . .
C24 C25 H25 119.693 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 98.5(6) no . . . .
C1 Te1 C13 C18 -85.0(7) no . . . .
C13 Te1 C1 C2 2.5(7) no . . . .
C13 Te1 C1 C10 -174.8(6) no . . . .
C9 Se1 C20 C21 -109.3(7) no . . . .
C9 Se1 C20 C25 70.1(8) no . . . .
C20 Se1 C9 C8 79.1(8) no . . . .
C20 Se1 C9 C10 -99.3(8) no . . . .
C19 O1 C16 C15 -173.0(8) no . . . .
C19 O1 C16 C17 5.4(13) no . . . .
Te1 C1 C2 C3 -176.8(6) no . . . .
Te1 C1 C10 C5 175.8(5) no . . . .
Te1 C1 C10 C9 -2.8(13) no . . . .
C2 C1 C10 C5 -1.5(12) no . . . .
C2 C1 C10 C9 179.9(8) no . . . .
C10 C1 C2 C3 0.6(14) no . . . .
C1 C2 C3 C4 0.6(14) no . . . .
C2 C3 C4 C5 -0.8(14) no . . . .
C2 C3 C4 C11 180.0(9) no . . . .
C3 C4 C5 C6 179.6(8) no . . . .
C3 C4 C5 C10 -0.1(15) no . . . .
C3 C4 C11 C12 179.4(10) no . . . .
C5 C4 C11 C12 0.1(11) no . . . .
C11 C4 C5 C6 -1.0(11) no . . . .
C11 C4 C5 C10 179.2(8) no . . . .
C4 C5 C6 C7 179.5(9) no . . . .
C4 C5 C6 C12 1.6(12) no . . . .
C4 C5 C10 C1 1.3(14) no . . . .
C4 C5 C10 C9 -179.9(8) no . . . .
C6 C5 C10 C1 -178.4(9) no . . . .
C6 C5 C10 C9 0.5(14) no . . . .
C10 C5 C6 C7 -0.8(16) no . . . .
C10 C5 C6 C12 -178.7(9) no . . . .
C5 C6 C7 C8 1.5(17) no . . . .
C5 C6 C12 C11 -1.4(11) no . . . .
C7 C6 C12 C11 -179.0(12) no . . . .
C12 C6 C7 C8 178.9(11) no . . . .
C6 C7 C8 C9 -2.1(19) no . . . .
C7 C8 C9 Se1 -176.7(11) no . . . .
C7 C8 C9 C10 1.8(18) no . . . .
Se1 C9 C10 C1 -3.8(15) no . . . .
Se1 C9 C10 C5 177.6(6) no . . . .
C8 C9 C10 C1 177.8(10) no . . . .
C8 C9 C10 C5 -0.9(14) no . . . .
C4 C11 C12 C6 0.8(11) no . . . .
Te1 C13 C14 C15 178.3(6) no . . . .
Te1 C13 C18 C17 -179.0(6) no . . . .
C14 C13 C18 C17 -2.5(14) no . . . .
C18 C13 C14 C15 1.7(14) no . . . .
C13 C14 C15 C16 -0.5(15) no . . . .
C14 C15 C16 O1 178.4(9) no . . . .
C14 C15 C16 C17 -0.1(14) no . . . .
O1 C16 C17 C18 -178.9(8) no . . . .
C15 C16 C17 C18 -0.6(14) no . . . .
C16 C17 C18 C13 1.9(14) no . . . .
Se1 C20 C21 C22 -178.8(7) no . . . .
Se1 C20 C25 C24 179.5(7) no . . . .
C21 C20 C25 C24 -1.1(16) no . . . .
C25 C20 C21 C22 1.8(16) no . . . .
C20 C21 C22 C23 -1.2(17) no . . . .
C21 C22 C23 C24 -0.1(18) no . . . .
C22 C23 C24 C25 0.7(17) no . . . .
C23 C24 C25 C20 -0.2(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se1 3.2132(15) no . .
Se1 C1 3.473(11) no . .
C1 C4 2.823(15) no . .
C2 C5 2.707(14) no . .
C2 C13 3.150(13) no . .
C2 C18 3.581(13) no . .
C3 C6 3.592(16) no . .
C3 C10 2.852(16) no . .
C4 C7 3.581(18) no . .
C5 C8 2.681(19) no . .
C6 C9 2.817(18) no . .
C7 C10 2.868(16) no . .
C8 C20 3.529(18) no . .
C9 C25 3.456(16) no . .
C13 C16 2.774(14) no . .
C14 C17 2.777(14) no . .
C15 C18 2.768(13) no . .
C17 C19 2.821(15) no . .
C20 C23 2.750(16) no . .
C21 C24 2.794(17) no . .
C22 C25 2.758(18) no . .
Te1 Te1 3.5793(13) no . 3_667
O1 C7 3.428(15) no . 4_555
O1 C21 3.488(14) no . 3_667
C4 C7 3.585(17) no . 3_557
C5 C6 3.567(15) no . 3_557
C6 C5 3.567(15) no . 3_557
C7 O1 3.428(15) no . 4_454
C7 C4 3.585(17) no . 3_557
C11 C12 3.492(19) no . 3_457
C12 C11 3.492(19) no . 3_457
C14 C19 3.564(16) no . 2_547
C15 C19 3.454(15) no . 2_547
C15 C20 3.492(15) no . 3_667
C15 C21 3.542(15) no . 3_667
C16 C21 3.548(15) no . 3_667
C17 C25 3.524(15) no . 3_567
C19 C14 3.564(16) no . 2_557
C19 C15 3.454(15) no . 2_557
C20 C15 3.492(15) no . 3_667
C21 O1 3.488(14) no . 3_667
C21 C15 3.542(15) no . 3_667
C21 C16 3.548(15) no . 3_667
C25 C17 3.524(15) no . 3_567
Te1 H2 3.0248 no . .
Te1 H14 3.0972 no . .
Te1 H18 3.1082 no . .
Te1 H25 3.2631 no . .
Se1 H8 2.8565 no . .
Se1 H21 2.9250 no . .
Se1 H25 2.9409 no . .
O1 H15 2.5040 no . .
O1 H17 2.6691 no . .
C1 H3 3.2839 no . .
C1 H25 3.3958 no . .
C3 H11A 2.9380 no . .
C3 H11B 2.9440 no . .
C4 H2 3.2193 no . .
C4 H12A 3.0789 no . .
C4 H12B 3.0686 no . .
C5 H3 3.2545 no . .
C5 H7 3.2483 no . .
C5 H11A 3.0384 no . .
C5 H11B 3.0398 no . .
C5 H12A 3.0487 no . .
C5 H12B 3.0313 no . .
C6 H8 3.1892 no . .
C6 H11A 3.0840 no . .
C6 H11B 3.0738 no . .
C7 H12A 2.9443 no . .
C7 H12B 2.9344 no . .
C9 H7 3.2960 no . .
C9 H25 3.3047 no . .
C10 H2 3.2697 no . .
C10 H8 3.2736 no . .
C10 H25 3.4381 no . .
C11 H3 2.8789 no . .
C12 H7 2.8773 no . .
C13 H2 2.4905 no . .
C13 H15 3.2594 no . .
C13 H17 3.2699 no . .
C14 H2 3.1379 no . .
C14 H18 3.2448 no . .
C15 H17 3.2849 no . .
C16 H14 3.2472 no . .
C16 H18 3.2507 no . .
C16 H19A 2.6229 no . .
C16 H19B 2.6284 no . .
C16 H19C 3.2025 no . .
C17 H2 3.5876 no . .
C17 H15 3.2826 no . .
C17 H19A 2.7794 no . .
C17 H19B 2.7266 no . .
C18 H2 2.7972 no . .
C18 H14 3.2446 no . .
C19 H17 2.5351 no . .
C20 H8 3.4354 no . .
C20 H22 3.2317 no . .
C20 H24 3.2558 no . .
C21 H23 3.2718 no . .
C21 H25 3.2507 no . .
C22 H24 3.2817 no . .
C23 H21 3.2802 no . .
C23 H25 3.2332 no . .
C24 H22 3.2739 no . .
C25 H21 3.2564 no . .
C25 H23 3.2346 no . .
H2 H3 2.3198 no . .
H2 H14 3.5176 no . .
H2 H18 3.0026 no . .
H3 H11A 2.9948 no . .
H3 H11B 3.0064 no . .
H7 H8 2.3024 no . .
H7 H12A 3.0063 no . .
H7 H12B 2.9966 no . .
H8 H21 3.4311 no . .
H11A H12A 2.7382 no . .
H11A H12B 2.2195 no . .
H11B H12A 2.2194 no . .
H11B H12B 2.7453 no . .
H14 H15 2.3148 no . .
H17 H18 2.3352 no . .
H17 H19A 2.3856 no . .
H17 H19B 2.2571 no . .
H17 H19C 3.5046 no . .
H21 H22 2.3359 no . .
H22 H23 2.3637 no . .
H23 H24 2.3320 no . .
H24 H25 2.3304 no . .
Te1 H11A 3.2469 no . 1_655
Se1 H11A 3.2260 no . 1_655
Se1 H11B 3.5248 no . 3_557
Se1 H12B 3.0526 no . 1_655
Se1 H23 3.3199 no . 2_546
O1 H7 2.6019 no . 4_555
O1 H8 3.3515 no . 4_555
O1 H21 3.2296 no . 3_667
O1 H24 3.4823 no . 4_565
C1 H12A 3.0846 no . 3_557
C1 H18 3.0830 no . 3_567
C2 H18 2.9766 no . 3_567
C2 H19C 3.3223 no . 2_547
C2 H25 3.5476 no . 3_567
C3 H18 2.9091 no . 3_567
C4 H18 2.9040 no . 3_567
C5 H12A 3.4376 no . 3_557
C5 H17 3.0334 no . 3_567
C5 H18 2.9548 no . 3_567
C6 H17 3.1114 no . 3_567
C7 H11B 3.5294 no . 3_557
C7 H15 3.4749 no . 4_454
C7 H17 3.1821 no . 3_567
C7 H19B 3.3946 no . 3_567
C8 H11B 2.8883 no . 3_557
C8 H15 3.0223 no . 4_454
C8 H17 3.1921 no . 3_567
C9 H11B 2.9457 no . 3_557
C9 H12A 3.0918 no . 3_557
C9 H17 3.1706 no . 3_567
C10 H12A 2.8663 no . 3_557
C10 H17 3.1122 no . 3_567
C10 H18 3.0719 no . 3_567
C11 H11A 3.5413 no . 3_457
C11 H11B 3.5270 no . 3_457
C11 H12A 3.1654 no . 3_457
C11 H12B 3.2048 no . 3_457
C12 H11A 3.1419 no . 3_457
C12 H11B 3.1258 no . 3_457
C12 H23 3.5068 no . 2_446
C13 H19C 3.5500 no . 2_547
C14 H19A 3.5060 no . 2_547
C14 H19C 2.8978 no . 2_547
C15 H8 3.1892 no . 4_555
C15 H19A 3.3913 no . 2_547
C15 H19B 3.3399 no . 2_547
C15 H19C 3.0629 no . 2_547
C16 H7 3.5524 no . 4_555
C16 H21 3.5289 no . 3_667
C16 H24 3.5346 no . 3_567
C17 H25 3.3863 no . 3_567
C18 H25 3.5057 no . 3_567
C19 H7 3.2686 no . 4_555
C19 H14 3.4879 no . 2_557
C19 H15 3.2943 no . 2_557
C19 H24 2.9121 no . 4_565
C20 H19A 3.1764 no . 3_567
C21 H14 3.4286 no . 4_454
C21 H15 3.4441 no . 3_667
C21 H15 3.5472 no . 4_454
C21 H19A 3.0588 no . 3_567
C22 H8 3.2173 no . 2_556
C22 H14 3.2550 no . 4_454
C22 H15 3.3479 no . 3_667
C22 H19A 2.9842 no . 3_567
C23 H8 3.4381 no . 2_556
C23 H12B 3.4870 no . 2_456
C23 H15 3.4901 no . 3_667
C23 H19A 3.0275 no . 3_567
C23 H19B 3.3750 no . 4_464
C23 H21 3.1701 no . 2_556
C24 H2 3.5647 no . 3_567
C24 H19A 3.1427 no . 3_567
C24 H19B 3.1789 no . 4_464
C24 H19C 3.5118 no . 4_464
C24 H21 3.1189 no . 2_556
C25 H2 3.5806 no . 3_567
C25 H17 3.3520 no . 3_567
C25 H19A 3.2090 no . 3_567
H2 C24 3.5647 no . 3_567
H2 C25 3.5806 no . 3_567
H2 H18 3.5199 no . 3_567
H2 H19C 2.8493 no . 2_547
H2 H24 2.9225 no . 3_567
H2 H25 2.9450 no . 3_567
H3 H14 3.3135 no . 1_455
H3 H18 3.4186 no . 3_567
H3 H22 2.9388 no . 4_455
H3 H24 3.0595 no . 3_567
H3 H25 3.1891 no . 3_567
H7 O1 2.6019 no . 4_454
H7 C16 3.5524 no . 4_454
H7 C19 3.2686 no . 4_454
H7 H15 3.2095 no . 4_454
H7 H19A 3.5257 no . 4_454
H7 H19B 3.3485 no . 3_567
H7 H19C 3.0510 no . 4_454
H7 H23 3.1908 no . 2_446
H8 O1 3.3515 no . 4_454
H8 C15 3.1892 no . 4_454
H8 C22 3.2173 no . 2_546
H8 C23 3.4381 no . 2_546
H8 H11B 2.9591 no . 3_557
H8 H15 2.2893 no . 4_454
H8 H22 2.9904 no . 2_546
H8 H23 3.3742 no . 2_546
H11A Te1 3.2469 no . 1_455
H11A Se1 3.2260 no . 1_455
H11A C11 3.5413 no . 3_457
H11A C12 3.1419 no . 3_457
H11A H11B 3.2475 no . 3_457
H11A H12A 2.5679 no . 3_457
H11A H12B 3.0686 no . 3_457
H11B Se1 3.5248 no . 3_557
H11B C7 3.5294 no . 3_557
H11B C8 2.8883 no . 3_557
H11B C9 2.9457 no . 3_557
H11B C11 3.5270 no . 3_457
H11B C12 3.1258 no . 3_457
H11B H8 2.9591 no . 3_557
H11B H11A 3.2475 no . 3_457
H11B H12A 3.0109 no . 3_457
H11B H12B 2.5894 no . 3_457
H11B H22 2.9491 no . 4_455
H12A C1 3.0846 no . 3_557
H12A C5 3.4376 no . 3_557
H12A C9 3.0918 no . 3_557
H12A C10 2.8663 no . 3_557
H12A C11 3.1654 no . 3_457
H12A H11A 2.5679 no . 3_457
H12A H11B 3.0109 no . 3_457
H12A H12B 3.5502 no . 3_457
H12B Se1 3.0526 no . 1_455
H12B C11 3.2048 no . 3_457
H12B C23 3.4870 no . 2_446
H12B H11A 3.0686 no . 3_457
H12B H11B 2.5894 no . 3_457
H12B H12A 3.5502 no . 3_457
H12B H22 3.4105 no . 2_446
H12B H23 2.6761 no . 2_446
H14 C19 3.4879 no . 2_547
H14 C21 3.4286 no . 4_555
H14 C22 3.2550 no . 4_555
H14 H3 3.3135 no . 1_655
H14 H19A 3.2334 no . 2_547
H14 H19C 2.8888 no . 2_547
H14 H21 3.1717 no . 4_555
H14 H22 2.8547 no . 4_555
H15 C7 3.4749 no . 4_555
H15 C8 3.0223 no . 4_555
H15 C19 3.2943 no . 2_547
H15 C21 3.4441 no . 3_667
H15 C21 3.5472 no . 4_555
H15 C22 3.3479 no . 3_667
H15 C23 3.4901 no . 3_667
H15 H7 3.2095 no . 4_555
H15 H8 2.2893 no . 4_555
H15 H19A 3.0216 no . 2_547
H15 H19B 3.1428 no . 2_547
H15 H19C 3.1621 no . 2_547
H15 H21 3.1924 no . 4_555
H17 C5 3.0334 no . 3_567
H17 C6 3.1114 no . 3_567
H17 C7 3.1821 no . 3_567
H17 C8 3.1921 no . 3_567
H17 C9 3.1706 no . 3_567
H17 C10 3.1122 no . 3_567
H17 C25 3.3520 no . 3_567
H17 H25 3.2858 no . 3_567
H18 C1 3.0830 no . 3_567
H18 C2 2.9766 no . 3_567
H18 C3 2.9091 no . 3_567
H18 C4 2.9040 no . 3_567
H18 C5 2.9548 no . 3_567
H18 C10 3.0719 no . 3_567
H18 H2 3.5199 no . 3_567
H18 H3 3.4186 no . 3_567
H18 H25 3.5071 no . 3_567
H19A C14 3.5060 no . 2_557
H19A C15 3.3913 no . 2_557
H19A C20 3.1764 no . 3_567
H19A C21 3.0588 no . 3_567
H19A C22 2.9842 no . 3_567
H19A C23 3.0275 no . 3_567
H19A C24 3.1427 no . 3_567
H19A C25 3.2090 no . 3_567
H19A H7 3.5257 no . 4_555
H19A H14 3.2334 no . 2_557
H19A H15 3.0216 no . 2_557
H19A H21 3.5557 no . 3_567
H19A H22 3.4599 no . 3_567
H19A H23 3.5230 no . 3_567
H19B C7 3.3946 no . 3_567
H19B C15 3.3399 no . 2_557
H19B C23 3.3750 no . 4_565
H19B C24 3.1789 no . 4_565
H19B H7 3.3485 no . 3_567
H19B H15 3.1428 no . 2_557
H19B H21 3.4886 no . 3_667
H19B H23 2.8787 no . 4_565
H19B H24 2.4771 no . 4_565
H19C C2 3.3223 no . 2_557
H19C C13 3.5500 no . 2_557
H19C C14 2.8978 no . 2_557
H19C C15 3.0629 no . 2_557
H19C C24 3.5118 no . 4_565
H19C H2 2.8493 no . 2_557
H19C H7 3.0510 no . 4_555
H19C H14 2.8888 no . 2_557
H19C H15 3.1621 no . 2_557
H19C H24 2.5934 no . 4_565
H21 O1 3.2296 no . 3_667
H21 C16 3.5289 no . 3_667
H21 C23 3.1701 no . 2_546
H21 C24 3.1189 no . 2_546
H21 H14 3.1717 no . 4_454
H21 H15 3.1924 no . 4_454
H21 H19A 3.5557 no . 3_567
H21 H19B 3.4886 no . 3_667
H21 H23 2.9713 no . 2_546
H21 H24 2.8920 no . 2_546
H22 H3 2.9388 no . 4_554
H22 H8 2.9904 no . 2_556
H22 H11B 2.9491 no . 4_554
H22 H12B 3.4105 no . 2_456
H22 H14 2.8547 no . 4_454
H22 H19A 3.4599 no . 3_567
H23 Se1 3.3199 no . 2_556
H23 C12 3.5068 no . 2_456
H23 H7 3.1908 no . 2_456
H23 H8 3.3742 no . 2_556
H23 H12B 2.6761 no . 2_456
H23 H19A 3.5230 no . 3_567
H23 H19B 2.8787 no . 4_464
H23 H21 2.9713 no . 2_556
H24 O1 3.4823 no . 4_464
H24 C16 3.5346 no . 3_567
H24 C19 2.9121 no . 4_464
H24 H2 2.9225 no . 3_567
H24 H3 3.0595 no . 3_567
H24 H19B 2.4771 no . 4_464
H24 H19C 2.5934 no . 4_464
H24 H21 2.8920 no . 2_556
H25 C2 3.5476 no . 3_567
H25 C17 3.3863 no . 3_567
H25 C18 3.5057 no . 3_567
H25 H2 2.9450 no . 3_567
H25 H3 3.1891 no . 3_567
H25 H17 3.2858 no . 3_567
H25 H18 3.5071 no . 3_567

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985652'
#######################################################################
#
#                 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_MWS24-2

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H20 O Se Te'
_chemical_formula_moiety         'C25 H20 O Se Te'
_chemical_formula_weight         542.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.645(4)
_cell_length_b                   14.625(7)
_cell_length_c                   17.253(9)
_cell_angle_alpha                109.466(12)
_cell_angle_beta                 97.975(10)
_cell_angle_gamma                93.276(6)
_cell_volume                     2024.3(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8540
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      26.37
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056.00
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.906

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            15384
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7078
_reflns_number_gt                6299
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2857
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7076
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.420
_refine_diff_density_min         -2.330
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.36313(6) 0.37730(4) 0.43835(3) 0.0208(3) Uani 1.0 2 d . . .
Te2 Te 0.65017(6) 0.13038(4) 0.02374(3) 0.0188(3) Uani 1.0 2 d . . .
Se1 Se 0.54466(11) 0.38803(7) 0.61727(5) 0.0226(3) Uani 1.0 2 d . . .
Se2 Se 0.73315(10) 0.17281(6) -0.14178(5) 0.0195(3) Uani 1.0 2 d . . .
O1 O -0.0057(8) 0.3857(6) 0.3920(4) 0.0324(17) Uani 1.0 2 d . . .
O2 O 0.3337(8) 0.1056(5) 0.0992(4) 0.0285(15) Uani 1.0 2 d . . .
C1 C 0.2907(10) 0.2381(7) 0.4433(5) 0.0166(17) Uani 1.0 2 d . . .
C2 C 0.1796(10) 0.1766(6) 0.3802(5) 0.0183(18) Uani 1.0 2 d . . .
C3 C 0.1278(11) 0.0793(7) 0.3717(6) 0.0202(18) Uani 1.0 2 d . . .
C4 C 0.1882(11) 0.0437(7) 0.4319(5) 0.0219(19) Uani 1.0 2 d . . .
C5 C 0.2974(11) 0.1052(7) 0.4992(6) 0.0216(19) Uani 1.0 2 d . . .
C6 C 0.3463(10) 0.0575(7) 0.5561(6) 0.0191(18) Uani 1.0 2 d . . .
C7 C 0.4510(11) 0.1100(7) 0.6291(6) 0.024(2) Uani 1.0 2 d . . .
C8 C 0.5030(11) 0.2061(8) 0.6409(6) 0.026(2) Uani 1.0 2 d . . .
C9 C 0.4605(10) 0.2526(7) 0.5861(6) 0.0208(18) Uani 1.0 2 d . . .
C10 C 0.3520(9) 0.2047(7) 0.5109(5) 0.0141(16) Uani 1.0 2 d . . .
C11 C 0.1618(11) -0.0564(7) 0.4410(6) 0.025(2) Uani 1.0 2 d . . .
C12 C 0.2650(12) -0.0436(7) 0.5260(6) 0.025(2) Uani 1.0 2 d . . .
C13 C 0.2163(12) 0.3576(7) 0.3245(6) 0.025(2) Uani 1.0 2 d . . .
C14 C 0.0533(12) 0.3678(7) 0.3197(7) 0.028(2) Uani 1.0 2 d . . .
C15 C -0.0386(12) 0.3604(8) 0.2433(7) 0.028(3) Uani 1.0 2 d . . .
C16 C 0.0298(13) 0.3406(8) 0.1718(7) 0.036(3) Uani 1.0 2 d . . .
C17 C 0.1896(12) 0.3319(7) 0.1752(6) 0.026(2) Uani 1.0 2 d . . .
C18 C 0.2787(11) 0.3403(7) 0.2524(6) 0.0198(19) Uani 1.0 2 d . . .
C19 C -0.1663(13) 0.4122(10) 0.3914(8) 0.041(3) Uani 1.0 2 d . . .
C20 C 0.7641(11) 0.3654(7) 0.6248(6) 0.0204(19) Uani 1.0 2 d . . .
C21 C 0.8224(12) 0.3077(8) 0.5585(6) 0.031(3) Uani 1.0 2 d . . .
C22 C 0.9800(15) 0.2902(8) 0.5667(8) 0.043(3) Uani 1.0 2 d . . .
C23 C 1.0783(13) 0.3340(8) 0.6431(8) 0.036(3) Uani 1.0 2 d . . .
C24 C 1.0154(14) 0.3946(8) 0.7093(8) 0.039(3) Uani 1.0 2 d . . .
C25 C 0.8606(12) 0.4087(8) 0.7017(7) 0.030(3) Uani 1.0 2 d . . .
C26 C 0.6342(10) 0.2849(7) 0.0523(6) 0.0178(17) Uani 1.0 2 d . . .
C27 C 0.5732(11) 0.3322(7) 0.1237(6) 0.0223(19) Uani 1.0 2 d . . .
C28 C 0.5701(11) 0.4357(7) 0.1541(6) 0.0235(19) Uani 1.0 2 d . . .
C29 C 0.6288(11) 0.4895(7) 0.1117(5) 0.0206(18) Uani 1.0 2 d . . .
C30 C 0.6877(10) 0.4427(7) 0.0407(6) 0.0209(19) Uani 1.0 2 d . . .
C31 C 0.7478(11) 0.5095(7) 0.0059(6) 0.0231(19) Uani 1.0 2 d . . .
C32 C 0.8154(11) 0.4762(7) -0.0644(7) 0.029(2) Uani 1.0 2 d . . .
C33 C 0.8060(12) 0.3756(8) -0.1050(6) 0.028(2) Uani 1.0 2 d . . .
C34 C 0.7505(10) 0.3093(7) -0.0728(6) 0.0179(17) Uani 1.0 2 d . . .
C35 C 0.6916(10) 0.3392(6) 0.0041(5) 0.0152(17) Uani 1.0 2 d . . .
C36 C 0.6375(12) 0.5985(7) 0.1269(6) 0.026(2) Uani 1.0 2 d . . .
C37 C 0.7258(12) 0.6131(7) 0.0594(7) 0.027(2) Uani 1.0 2 d . . .
C38 C 0.6128(10) 0.1304(7) 0.1440(6) 0.0189(18) Uani 1.0 2 d . . .
C39 C 0.4596(10) 0.1139(7) 0.1618(6) 0.0198(18) Uani 1.0 2 d . . .
C40 C 0.4425(12) 0.1088(7) 0.2380(6) 0.025(2) Uani 1.0 2 d . . .
C41 C 0.5736(13) 0.1228(8) 0.3003(6) 0.032(3) Uani 1.0 2 d . . .
C42 C 0.7234(12) 0.1377(8) 0.2830(6) 0.031(3) Uani 1.0 2 d . . .
C43 C 0.7422(13) 0.1402(8) 0.2053(7) 0.030(3) Uani 1.0 2 d . . .
C44 C 0.1820(13) 0.0828(9) 0.1149(8) 0.037(3) Uani 1.0 2 d . . .
C45 C 0.9539(11) 0.1604(7) -0.1483(6) 0.0217(19) Uani 1.0 2 d . . .
C46 C 1.0497(11) 0.1459(8) -0.0829(7) 0.030(3) Uani 1.0 2 d . . .
C47 C 1.2037(13) 0.1296(7) -0.0893(8) 0.033(3) Uani 1.0 2 d . . .
C48 C 1.2644(13) 0.1289(9) -0.1610(9) 0.043(3) Uani 1.0 2 d . . .
C49 C 1.1646(13) 0.1483(9) -0.2237(7) 0.039(3) Uani 1.0 2 d . . .
C50 C 1.0117(12) 0.1626(8) -0.2173(6) 0.030(3) Uani 1.0 2 d . . .
H2 H 0.1335 0.2009 0.3388 0.0220 Uiso 1.0 2 calc R . .
H3 H 0.0527 0.0398 0.3252 0.0243 Uiso 1.0 2 calc R . .
H7 H 0.4854 0.0810 0.6693 0.0293 Uiso 1.0 2 calc R . .
H8 H 0.5733 0.2420 0.6907 0.0317 Uiso 1.0 2 calc R . .
H11A H 0.1961 -0.1079 0.3949 0.0305 Uiso 1.0 2 calc R . .
H11B H 0.0497 -0.0734 0.4418 0.0305 Uiso 1.0 2 calc R . .
H12A H 0.1989 -0.0522 0.5661 0.0299 Uiso 1.0 2 calc R . .
H12B H 0.3424 -0.0919 0.5187 0.0299 Uiso 1.0 2 calc R . .
H15 H -0.1471 0.3690 0.2405 0.0341 Uiso 1.0 2 calc R . .
H16 H -0.0337 0.3328 0.1200 0.0431 Uiso 1.0 2 calc R . .
H17 H 0.2372 0.3207 0.1269 0.0315 Uiso 1.0 2 calc R . .
H18 H 0.3877 0.3336 0.2549 0.0238 Uiso 1.0 2 calc R . .
H19A H -0.2386 0.3591 0.3495 0.0488 Uiso 1.0 2 calc R . .
H19B H -0.1729 0.4719 0.3777 0.0488 Uiso 1.0 2 calc R . .
H19C H -0.1951 0.4232 0.4465 0.0488 Uiso 1.0 2 calc R . .
H21 H 0.7556 0.2790 0.5061 0.0372 Uiso 1.0 2 calc R . .
H22 H 1.0198 0.2486 0.5204 0.0521 Uiso 1.0 2 calc R . .
H23 H 1.1857 0.3228 0.6499 0.0431 Uiso 1.0 2 calc R . .
H24 H 1.0824 0.4270 0.7611 0.0464 Uiso 1.0 2 calc R . .
H25 H 0.8189 0.4476 0.7485 0.0365 Uiso 1.0 2 calc R . .
H27 H 0.5322 0.2947 0.1533 0.0268 Uiso 1.0 2 calc R . .
H28 H 0.5278 0.4664 0.2031 0.0282 Uiso 1.0 2 calc R . .
H32 H 0.8670 0.5203 -0.0848 0.0350 Uiso 1.0 2 calc R . .
H33 H 0.8398 0.3522 -0.1575 0.0341 Uiso 1.0 2 calc R . .
H36A H 0.6954 0.6364 0.1833 0.0308 Uiso 1.0 2 calc R . .
H36B H 0.5308 0.6193 0.1212 0.0308 Uiso 1.0 2 calc R . .
H37A H 0.6631 0.6456 0.0259 0.0322 Uiso 1.0 2 calc R . .
H37B H 0.8285 0.6527 0.0848 0.0322 Uiso 1.0 2 calc R . .
H40 H 0.3404 0.0955 0.2489 0.0300 Uiso 1.0 2 calc R . .
H41 H 0.5601 0.1221 0.3538 0.0386 Uiso 1.0 2 calc R . .
H42 H 0.8129 0.1462 0.3245 0.0377 Uiso 1.0 2 calc R . .
H43 H 0.8452 0.1488 0.1936 0.0356 Uiso 1.0 2 calc R . .
H44A H 0.1612 0.1339 0.1647 0.0442 Uiso 1.0 2 calc R . .
H44B H 0.1771 0.0200 0.1239 0.0442 Uiso 1.0 2 calc R . .
H44C H 0.1029 0.0787 0.0670 0.0442 Uiso 1.0 2 calc R . .
H46 H 1.0095 0.1472 -0.0341 0.0366 Uiso 1.0 2 calc R . .
H47 H 1.2692 0.1188 -0.0449 0.0391 Uiso 1.0 2 calc R . .
H48 H 1.3694 0.1157 -0.1667 0.0516 Uiso 1.0 2 calc R . .
H49 H 1.2043 0.1514 -0.2715 0.0463 Uiso 1.0 2 calc R . .
H50 H 0.9454 0.1742 -0.2610 0.0355 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.129(10) yes . .
Te1 C13 2.107(10) yes . .
Te2 C26 2.163(10) yes . .
Te2 C38 2.144(10) yes . .
Se1 C9 1.939(10) yes . .
Se1 C20 1.939(10) yes . .
Se2 C34 1.938(8) yes . .
Se2 C45 1.943(10) yes . .
O1 C14 1.363(14) yes . .
O1 C19 1.462(14) yes . .
O2 C39 1.391(11) yes . .
O2 C44 1.419(14) yes . .
C1 C2 1.370(10) yes . .
C1 C10 1.454(14) yes . .
C2 C3 1.420(13) yes . .
C3 C4 1.364(15) yes . .
C4 C5 1.397(11) yes . .
C4 C11 1.532(15) yes . .
C5 C6 1.416(15) yes . .
C5 C10 1.442(14) yes . .
C6 C7 1.398(11) yes . .
C6 C12 1.490(13) yes . .
C7 C8 1.389(15) yes . .
C8 C9 1.360(16) yes . .
C9 C10 1.426(11) yes . .
C11 C12 1.555(14) yes . .
C13 C14 1.420(15) yes . .
C13 C18 1.376(15) yes . .
C14 C15 1.409(15) yes . .
C15 C16 1.392(16) yes . .
C16 C17 1.389(15) yes . .
C17 C18 1.407(14) yes . .
C20 C21 1.356(14) yes . .
C20 C25 1.389(13) yes . .
C21 C22 1.398(17) yes . .
C22 C23 1.389(15) yes . .
C23 C24 1.392(16) yes . .
C24 C25 1.361(16) yes . .
C26 C27 1.390(13) yes . .
C26 C35 1.442(15) yes . .
C27 C28 1.430(14) yes . .
C28 C29 1.362(15) yes . .
C29 C30 1.371(12) yes . .
C29 C36 1.522(15) yes . .
C30 C31 1.416(16) yes . .
C30 C35 1.436(12) yes . .
C31 C32 1.373(15) yes . .
C31 C37 1.528(13) yes . .
C32 C33 1.394(14) yes . .
C33 C34 1.363(16) yes . .
C34 C35 1.428(13) yes . .
C36 C37 1.542(16) yes . .
C38 C39 1.425(13) yes . .
C38 C43 1.394(14) yes . .
C39 C40 1.369(15) yes . .
C40 C41 1.404(14) yes . .
C41 C42 1.389(16) yes . .
C42 C43 1.385(17) yes . .
C45 C46 1.386(15) yes . .
C45 C50 1.363(16) yes . .
C46 C47 1.378(15) yes . .
C47 C48 1.41(2) yes . .
C48 C49 1.403(19) yes . .
C49 C50 1.364(15) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 95.4(4) yes . . .
C26 Te2 C38 94.8(4) yes . . .
C9 Se1 C20 96.3(4) yes . . .
C34 Se2 C45 99.0(4) yes . . .
C14 O1 C19 117.1(9) yes . . .
C39 O2 C44 116.5(9) yes . . .
Te1 C1 C2 118.7(7) yes . . .
Te1 C1 C10 123.5(5) yes . . .
C2 C1 C10 117.9(9) yes . . .
C1 C2 C3 125.2(9) yes . . .
C2 C3 C4 118.5(8) yes . . .
C3 C4 C5 118.3(9) yes . . .
C3 C4 C11 132.0(7) yes . . .
C5 C4 C11 109.8(9) yes . . .
C4 C5 C6 111.0(9) yes . . .
C4 C5 C10 125.1(10) yes . . .
C6 C5 C10 123.9(7) yes . . .
C5 C6 C7 118.5(9) yes . . .
C5 C6 C12 110.0(7) yes . . .
C7 C6 C12 131.4(10) yes . . .
C6 C7 C8 117.8(10) yes . . .
C7 C8 C9 124.7(8) yes . . .
Se1 C9 C8 117.2(6) yes . . .
Se1 C9 C10 121.6(8) yes . . .
C8 C9 C10 121.1(9) yes . . .
C1 C10 C5 114.8(7) yes . . .
C1 C10 C9 131.1(9) yes . . .
C5 C10 C9 114.1(9) yes . . .
C4 C11 C12 103.7(7) yes . . .
C6 C12 C11 105.5(9) yes . . .
Te1 C13 C14 122.1(8) yes . . .
Te1 C13 C18 120.3(8) yes . . .
C14 C13 C18 117.5(9) yes . . .
O1 C14 C13 116.5(9) yes . . .
O1 C14 C15 123.3(9) yes . . .
C13 C14 C15 120.2(10) yes . . .
C14 C15 C16 119.9(10) yes . . .
C15 C16 C17 120.9(10) yes . . .
C16 C17 C18 117.9(10) yes . . .
C13 C18 C17 123.5(9) yes . . .
Se1 C20 C21 121.9(7) yes . . .
Se1 C20 C25 117.6(8) yes . . .
C21 C20 C25 120.5(9) yes . . .
C20 C21 C22 120.5(9) yes . . .
C21 C22 C23 119.6(11) yes . . .
C22 C23 C24 118.4(11) yes . . .
C23 C24 C25 121.8(10) yes . . .
C20 C25 C24 119.2(10) yes . . .
Te2 C26 C27 116.4(8) yes . . .
Te2 C26 C35 123.2(6) yes . . .
C27 C26 C35 120.3(9) yes . . .
C26 C27 C28 122.1(10) yes . . .
C27 C28 C29 118.9(9) yes . . .
C28 C29 C30 119.0(9) yes . . .
C28 C29 C36 131.0(8) yes . . .
C30 C29 C36 110.0(9) yes . . .
C29 C30 C31 111.6(8) yes . . .
C29 C30 C35 126.1(10) yes . . .
C31 C30 C35 122.3(9) yes . . .
C30 C31 C32 120.0(9) yes . . .
C30 C31 C37 109.3(9) yes . . .
C32 C31 C37 130.7(10) yes . . .
C31 C32 C33 118.1(11) yes . . .
C32 C33 C34 123.1(10) yes . . .
Se2 C34 C33 117.1(7) yes . . .
Se2 C34 C35 121.1(7) yes . . .
C33 C34 C35 121.4(8) yes . . .
C26 C35 C30 113.5(8) yes . . .
C26 C35 C34 132.0(8) yes . . .
C30 C35 C34 114.6(9) yes . . .
C29 C36 C37 105.0(8) yes . . .
C31 C37 C36 103.9(9) yes . . .
Te2 C38 C39 122.1(7) yes . . .
Te2 C38 C43 119.3(8) yes . . .
C39 C38 C43 118.5(10) yes . . .
O2 C39 C38 116.6(9) yes . . .
O2 C39 C40 123.6(9) yes . . .
C38 C39 C40 119.8(8) yes . . .
C39 C40 C41 120.9(10) yes . . .
C40 C41 C42 119.5(10) yes . . .
C41 C42 C43 120.0(10) yes . . .
C38 C43 C42 121.1(10) yes . . .
Se2 C45 C46 118.8(8) yes . . .
Se2 C45 C50 120.3(8) yes . . .
C46 C45 C50 120.9(10) yes . . .
C45 C46 C47 119.5(11) yes . . .
C46 C47 C48 120.5(11) yes . . .
C47 C48 C49 117.7(11) yes . . .
C48 C49 C50 121.2(12) yes . . .
C45 C50 C49 120.1(11) yes . . .
C1 C2 H2 117.418 no . . .
C3 C2 H2 117.411 no . . .
C2 C3 H3 120.736 no . . .
C4 C3 H3 120.738 no . . .
C6 C7 H7 121.123 no . . .
C8 C7 H7 121.119 no . . .
C7 C8 H8 117.664 no . . .
C9 C8 H8 117.660 no . . .
C4 C11 H11A 111.028 no . . .
C4 C11 H11B 111.028 no . . .
C12 C11 H11A 111.030 no . . .
C12 C11 H11B 111.025 no . . .
H11A C11 H11B 109.017 no . . .
C6 C12 H12A 110.633 no . . .
C6 C12 H12B 110.636 no . . .
C11 C12 H12A 110.630 no . . .
C11 C12 H12B 110.632 no . . .
H12A C12 H12B 108.751 no . . .
C14 C15 H15 120.039 no . . .
C16 C15 H15 120.054 no . . .
C15 C16 H16 119.519 no . . .
C17 C16 H16 119.535 no . . .
C16 C17 H17 121.065 no . . .
C18 C17 H17 121.072 no . . .
C13 C18 H18 118.235 no . . .
C17 C18 H18 118.217 no . . .
O1 C19 H19A 109.473 no . . .
O1 C19 H19B 109.473 no . . .
O1 C19 H19C 109.465 no . . .
H19A C19 H19B 109.476 no . . .
H19A C19 H19C 109.476 no . . .
H19B C19 H19C 109.464 no . . .
C20 C21 H21 119.742 no . . .
C22 C21 H21 119.744 no . . .
C21 C22 H22 120.207 no . . .
C23 C22 H22 120.200 no . . .
C22 C23 H23 120.816 no . . .
C24 C23 H23 120.814 no . . .
C23 C24 H24 119.121 no . . .
C25 C24 H24 119.113 no . . .
C20 C25 H25 120.395 no . . .
C24 C25 H25 120.397 no . . .
C26 C27 H27 118.950 no . . .
C28 C27 H27 118.941 no . . .
C27 C28 H28 120.531 no . . .
C29 C28 H28 120.519 no . . .
C31 C32 H32 120.971 no . . .
C33 C32 H32 120.974 no . . .
C32 C33 H33 118.457 no . . .
C34 C33 H33 118.476 no . . .
C29 C36 H36A 110.758 no . . .
C29 C36 H36B 110.755 no . . .
C37 C36 H36A 110.752 no . . .
C37 C36 H36B 110.750 no . . .
H36A C36 H36B 108.838 no . . .
C31 C37 H37A 110.971 no . . .
C31 C37 H37B 110.974 no . . .
C36 C37 H37A 110.985 no . . .
C36 C37 H37B 110.985 no . . .
H37A C37 H37B 108.986 no . . .
C39 C40 H40 119.531 no . . .
C41 C40 H40 119.536 no . . .
C40 C41 H41 120.241 no . . .
C42 C41 H41 120.245 no . . .
C41 C42 H42 120.014 no . . .
C43 C42 H42 120.020 no . . .
C38 C43 H43 119.423 no . . .
C42 C43 H43 119.430 no . . .
O2 C44 H44A 109.471 no . . .
O2 C44 H44B 109.473 no . . .
O2 C44 H44C 109.476 no . . .
H44A C44 H44B 109.468 no . . .
H44A C44 H44C 109.461 no . . .
H44B C44 H44C 109.478 no . . .
C45 C46 H46 120.234 no . . .
C47 C46 H46 120.238 no . . .
C46 C47 H47 119.753 no . . .
C48 C47 H47 119.760 no . . .
C47 C48 H48 121.155 no . . .
C49 C48 H48 121.163 no . . .
C48 C49 H49 119.386 no . . .
C50 C49 H49 119.383 no . . .
C45 C50 H50 119.939 no . . .
C49 C50 H50 119.945 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 78.4(7) no . . . .
C1 Te1 C13 C18 -105.8(7) no . . . .
C13 Te1 C1 C2 -0.4(7) no . . . .
C13 Te1 C1 C10 -179.8(6) no . . . .
C26 Te2 C38 C39 90.0(6) no . . . .
C26 Te2 C38 C43 -94.5(6) no . . . .
C38 Te2 C26 C27 -13.9(6) no . . . .
C38 Te2 C26 C35 162.4(6) no . . . .
C9 Se1 C20 C21 59.9(8) no . . . .
C9 Se1 C20 C25 -118.4(7) no . . . .
C20 Se1 C9 C8 60.8(7) no . . . .
C20 Se1 C9 C10 -122.4(7) no . . . .
C34 Se2 C45 C46 81.9(7) no . . . .
C34 Se2 C45 C50 -100.3(6) no . . . .
C45 Se2 C34 C33 63.3(7) no . . . .
C45 Se2 C34 C35 -123.4(6) no . . . .
C19 O1 C14 C13 170.3(8) no . . . .
C19 O1 C14 C15 -9.0(14) no . . . .
C44 O2 C39 C38 176.0(7) no . . . .
C44 O2 C39 C40 -5.1(12) no . . . .
Te1 C1 C2 C3 175.3(6) no . . . .
Te1 C1 C10 C5 -175.2(5) no . . . .
Te1 C1 C10 C9 2.9(13) no . . . .
C2 C1 C10 C5 5.4(11) no . . . .
C2 C1 C10 C9 -176.5(8) no . . . .
C10 C1 C2 C3 -5.3(13) no . . . .
C1 C2 C3 C4 2.2(14) no . . . .
C2 C3 C4 C5 0.5(13) no . . . .
C2 C3 C4 C11 -178.3(8) no . . . .
C3 C4 C5 C6 179.2(8) no . . . .
C3 C4 C5 C10 0.3(14) no . . . .
C3 C4 C11 C12 -178.3(10) no . . . .
C5 C4 C11 C12 2.8(10) no . . . .
C11 C4 C5 C6 -1.8(11) no . . . .
C11 C4 C5 C10 179.3(8) no . . . .
C4 C5 C6 C7 -177.4(8) no . . . .
C4 C5 C6 C12 -0.1(11) no . . . .
C4 C5 C10 C1 -3.2(13) no . . . .
C4 C5 C10 C9 178.4(8) no . . . .
C6 C5 C10 C1 178.0(8) no . . . .
C6 C5 C10 C9 -0.4(13) no . . . .
C10 C5 C6 C7 1.5(13) no . . . .
C10 C5 C6 C12 178.8(8) no . . . .
C5 C6 C7 C8 -0.9(13) no . . . .
C5 C6 C12 C11 1.9(10) no . . . .
C7 C6 C12 C11 178.7(9) no . . . .
C12 C6 C7 C8 -177.6(9) no . . . .
C6 C7 C8 C9 -0.7(14) no . . . .
C7 C8 C9 Se1 178.6(8) no . . . .
C7 C8 C9 C10 1.8(15) no . . . .
Se1 C9 C10 C1 4.1(13) no . . . .
Se1 C9 C10 C5 -177.9(5) no . . . .
C8 C9 C10 C1 -179.3(8) no . . . .
C8 C9 C10 C5 -1.2(12) no . . . .
C4 C11 C12 C6 -2.7(9) no . . . .
Te1 C13 C14 O1 -3.6(13) no . . . .
Te1 C13 C14 C15 175.8(6) no . . . .
Te1 C13 C18 C17 -176.3(6) no . . . .
C14 C13 C18 C17 -0.3(14) no . . . .
C18 C13 C14 O1 -179.5(8) no . . . .
C18 C13 C14 C15 -0.2(14) no . . . .
O1 C14 C15 C16 -179.1(9) no . . . .
C13 C14 C15 C16 1.7(15) no . . . .
C14 C15 C16 C17 -2.8(16) no . . . .
C15 C16 C17 C18 2.3(15) no . . . .
C16 C17 C18 C13 -0.8(14) no . . . .
Se1 C20 C21 C22 -177.8(7) no . . . .
Se1 C20 C25 C24 -179.8(7) no . . . .
C21 C20 C25 C24 1.8(17) no . . . .
C25 C20 C21 C22 0.5(17) no . . . .
C20 C21 C22 C23 -1.4(19) no . . . .
C21 C22 C23 C24 -0.1(19) no . . . .
C22 C23 C24 C25 3(2) no . . . .
C23 C24 C25 C20 -3.3(19) no . . . .
Te2 C26 C27 C28 173.9(5) no . . . .
Te2 C26 C35 C30 -172.2(5) no . . . .
Te2 C26 C35 C34 8.1(12) no . . . .
C27 C26 C35 C30 4.0(11) no . . . .
C27 C26 C35 C34 -175.8(8) no . . . .
C35 C26 C27 C28 -2.5(12) no . . . .
C26 C27 C28 C29 0.1(13) no . . . .
C27 C28 C29 C30 0.6(12) no . . . .
C27 C28 C29 C36 178.0(7) no . . . .
C28 C29 C30 C31 -178.3(7) no . . . .
C28 C29 C30 C35 1.4(13) no . . . .
C28 C29 C36 C37 176.9(9) no . . . .
C30 C29 C36 C37 -5.5(9) no . . . .
C36 C29 C30 C31 3.7(10) no . . . .
C36 C29 C30 C35 -176.6(7) no . . . .
C29 C30 C31 C32 178.4(7) no . . . .
C29 C30 C31 C37 -0.3(10) no . . . .
C29 C30 C35 C26 -3.6(12) no . . . .
C29 C30 C35 C34 176.2(8) no . . . .
C31 C30 C35 C26 176.1(7) no . . . .
C31 C30 C35 C34 -4.1(11) no . . . .
C35 C30 C31 C32 -1.3(13) no . . . .
C35 C30 C31 C37 180.0(7) no . . . .
C30 C31 C32 C33 7.4(13) no . . . .
C30 C31 C37 C36 -3.1(9) no . . . .
C32 C31 C37 C36 178.4(9) no . . . .
C37 C31 C32 C33 -174.2(8) no . . . .
C31 C32 C33 C34 -8.3(14) no . . . .
C32 C33 C34 Se2 175.9(8) no . . . .
C32 C33 C34 C35 2.7(14) no . . . .
Se2 C34 C35 C26 10.2(12) no . . . .
Se2 C34 C35 C30 -169.5(5) no . . . .
C33 C34 C35 C26 -176.8(8) no . . . .
C33 C34 C35 C30 3.5(11) no . . . .
C29 C36 C37 C31 4.9(9) no . . . .
Te2 C38 C39 O2 -5.1(11) no . . . .
Te2 C38 C39 C40 176.0(5) no . . . .
Te2 C38 C43 C42 -178.1(6) no . . . .
C39 C38 C43 C42 -2.4(14) no . . . .
C43 C38 C39 O2 179.4(8) no . . . .
C43 C38 C39 C40 0.5(13) no . . . .
O2 C39 C40 C41 -176.7(8) no . . . .
C38 C39 C40 C41 2.2(14) no . . . .
C39 C40 C41 C42 -3.0(15) no . . . .
C40 C41 C42 C43 1.0(15) no . . . .
C41 C42 C43 C38 1.6(16) no . . . .
Se2 C45 C46 C47 175.1(6) no . . . .
Se2 C45 C50 C49 -176.2(6) no . . . .
C46 C45 C50 C49 1.6(14) no . . . .
C50 C45 C46 C47 -2.7(14) no . . . .
C45 C46 C47 C48 0.9(14) no . . . .
C46 C47 C48 C49 2.0(15) no . . . .
C47 C48 C49 C50 -3.1(16) no . . . .
C48 C49 C50 C45 1.4(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se1 3.2127(17) no . .
Te1 O1 3.197(7) no . .
Te2 Se2 3.2792(18) no . .
Te2 O2 3.240(8) no . .
Se1 C1 3.445(7) no . .
Se2 C26 3.453(9) no . .
O1 C2 3.493(13) no . .
C1 C4 2.862(14) no . .
C2 C5 2.704(15) no . .
C2 C13 3.117(15) no . .
C2 C14 3.476(16) no . .
C3 C6 3.587(14) no . .
C3 C10 2.873(10) no . .
C5 C8 2.721(11) no . .
C6 C9 2.817(14) no . .
C7 C10 2.888(15) no . .
C8 C20 3.257(15) no . .
C9 C21 3.324(15) no . .
C13 C16 2.818(15) no . .
C14 C17 2.810(16) no . .
C15 C18 2.764(14) no . .
C15 C19 2.813(17) no . .
C20 C23 2.773(15) no . .
C21 C24 2.741(14) no . .
C22 C25 2.770(16) no . .
C26 C29 2.827(13) no . .
C27 C30 2.719(16) no . .
C27 C38 3.118(15) no . .
C27 C39 3.579(15) no . .
C28 C31 3.578(16) no . .
C28 C35 2.878(13) no . .
C29 C32 3.587(15) no . .
C30 C33 2.741(14) no . .
C31 C34 2.790(12) no . .
C32 C35 2.869(16) no . .
C33 C45 3.356(15) no . .
C38 C41 2.800(15) no . .
C39 C42 2.793(13) no . .
C40 C43 2.773(16) no . .
C40 C44 2.786(15) no . .
C45 C48 2.775(15) no . .
C46 C49 2.758(18) no . .
C47 C50 2.765(16) no . .
Te2 O2 3.418(7) no . 2_655
O2 Te2 3.418(7) no . 2_655
O2 C17 3.501(12) no . .
O2 C47 3.429(15) no . 1_455
C2 C40 3.514(14) no . .
C11 C22 3.519(16) no . 2_656
C14 C25 3.462(17) no . 2_666
C15 C24 3.386(16) no . 2_666
C15 C25 3.397(15) no . 2_666
C15 C43 3.456(16) no . 1_455
C16 C25 3.579(14) no . 2_666
C17 O2 3.501(12) no . .
C17 C27 3.550(14) no . .
C17 C44 3.434(15) no . .
C18 C27 3.586(15) no . .
C22 C11 3.519(16) no . 2_656
C24 C15 3.386(16) no . 2_666
C25 C14 3.462(17) no . 2_666
C25 C15 3.397(15) no . 2_666
C25 C16 3.579(14) no . 2_666
C27 C17 3.550(14) no . .
C27 C18 3.586(15) no . .
C29 C31 3.592(13) no . 2_665
C31 C29 3.592(13) no . 2_665
C32 C32 3.516(13) no . 2_765
C37 C48 3.582(15) no . 2_765
C40 C2 3.514(14) no . .
C43 C15 3.456(16) no . 1_655
C44 C17 3.434(15) no . .
C47 O2 3.429(15) no . 1_655
C48 C37 3.582(15) no . 2_765
Te1 H2 3.0100 no . .
Te1 H18 3.0530 no . .
Te2 H27 3.0241 no . .
Te2 H43 3.0906 no . .
Te2 H46 3.4121 no . .
Se1 H8 2.8304 no . .
Se1 H21 2.9684 no . .
Se1 H25 2.9100 no . .
Se2 H33 2.8419 no . .
Se2 H46 2.9386 no . .
Se2 H50 2.9444 no . .
O1 H2 2.9359 no . .
O1 H15 2.6522 no . .
O2 H27 2.9596 no . .
O2 H40 2.6285 no . .
C1 H3 3.3179 no . .
C3 H11A 2.9751 no . .
C3 H11B 2.9593 no . .
C4 H2 3.2345 no . .
C4 H12A 3.0755 no . .
C4 H12B 3.1121 no . .
C5 H3 3.2396 no . .
C5 H7 3.2880 no . .
C5 H11A 3.0385 no . .
C5 H11B 3.0722 no . .
C5 H12A 3.0291 no . .
C5 H12B 3.0520 no . .
C6 H8 3.2369 no . .
C6 H11A 3.0711 no . .
C6 H11B 3.1066 no . .
C7 H12A 2.9315 no . .
C7 H12B 2.9441 no . .
C9 H7 3.2829 no . .
C9 H21 3.1275 no . .
C10 H2 3.2721 no . .
C10 H8 3.2702 no . .
C11 H3 2.8926 no . .
C12 H7 2.8907 no . .
C13 H2 2.4619 no . .
C13 H15 3.3100 no . .
C13 H17 3.3026 no . .
C14 H2 2.6858 no . .
C14 H16 3.2803 no . .
C14 H18 3.2478 no . .
C14 H19A 2.6483 no . .
C14 H19B 2.6478 no . .
C14 H19C 3.2208 no . .
C15 H2 3.5570 no . .
C15 H17 3.2810 no . .
C15 H19A 2.6921 no . .
C15 H19B 2.7984 no . .
C16 H18 3.2473 no . .
C17 H15 3.2743 no . .
C18 H2 3.1934 no . .
C18 H16 3.2577 no . .
C19 H15 2.4973 no . .
C20 H8 2.9712 no . .
C20 H22 3.2454 no . .
C20 H24 3.2284 no . .
C21 H23 3.2728 no . .
C21 H25 3.2393 no . .
C22 H24 3.2457 no . .
C23 H21 3.2651 no . .
C23 H25 3.2617 no . .
C24 H22 3.2529 no . .
C25 H8 3.3194 no . .
C25 H21 3.2402 no . .
C25 H23 3.2600 no . .
C26 H28 3.3180 no . .
C28 H36A 2.9219 no . .
C28 H36B 2.9524 no . .
C29 H27 3.2538 no . .
C29 H37A 3.1286 no . .
C29 H37B 3.0629 no . .
C30 H28 3.2194 no . .
C30 H32 3.2784 no . .
C30 H36A 3.0613 no . .
C30 H36B 2.9961 no . .
C30 H37A 3.0795 no . .
C30 H37B 3.0420 no . .
C31 H33 3.2220 no . .
C31 H36A 3.1174 no . .
C31 H36B 3.0509 no . .
C32 H37A 2.9442 no . .
C32 H37B 2.9597 no . .
C34 H32 3.2726 no . .
C34 H46 3.5107 no . .
C35 H27 3.3087 no . .
C35 H33 3.2818 no . .
C36 H28 2.8619 no . .
C37 H32 2.8812 no . .
C38 H27 2.5000 no . .
C38 H40 3.2773 no . .
C38 H42 3.2753 no . .
C39 H27 2.7387 no . .
C39 H41 3.2661 no . .
C39 H43 3.2841 no . .
C39 H44A 2.6182 no . .
C39 H44B 2.6176 no . .
C39 H44C 3.2102 no . .
C40 H27 3.5855 no . .
C40 H42 3.2729 no . .
C40 H44A 2.6844 no . .
C40 H44B 2.7437 no . .
C41 H43 3.2565 no . .
C42 H40 3.2675 no . .
C43 H27 3.2524 no . .
C43 H41 3.2611 no . .
C44 H40 2.4616 no . .
C45 H33 3.0728 no . .
C45 H47 3.2468 no . .
C45 H49 3.2163 no . .
C46 H48 3.2783 no . .
C46 H50 3.2473 no . .
C47 H49 3.2646 no . .
C48 H46 3.2769 no . .
C48 H50 3.2669 no . .
C49 H47 3.2667 no . .
C50 H33 3.1546 no . .
C50 H46 3.2455 no . .
C50 H48 3.2684 no . .
H2 H3 2.3431 no . .
H2 H18 3.5990 no . .
H3 H11A 3.0456 no . .
H3 H11B 3.0035 no . .
H7 H8 2.3217 no . .
H7 H12A 3.0023 no . .
H7 H12B 3.0072 no . .
H8 H25 3.3512 no . .
H11A H12A 2.7866 no . .
H11A H12B 2.2595 no . .
H11B H12A 2.2591 no . .
H11B H12B 2.7617 no . .
H15 H16 2.3363 no . .
H15 H19A 2.1822 no . .
H15 H19B 2.3936 no . .
H15 H19C 3.4639 no . .
H16 H17 2.3480 no . .
H17 H18 2.3471 no . .
H21 H22 2.3471 no . .
H22 H23 2.3538 no . .
H23 H24 2.3416 no . .
H24 H25 2.3044 no . .
H27 H28 2.3721 no . .
H28 H36A 2.9467 no . .
H28 H36B 3.0182 no . .
H32 H33 2.3392 no . .
H32 H37A 3.0132 no . .
H32 H37B 2.9976 no . .
H33 H50 2.9023 no . .
H36A H37A 2.7415 no . .
H36A H37B 2.2487 no . .
H36B H37A 2.2484 no . .
H36B H37B 2.7870 no . .
H40 H41 2.3509 no . .
H40 H44A 2.2007 no . .
H40 H44B 2.2922 no . .
H40 H44C 3.4303 no . .
H41 H42 2.3433 no . .
H42 H43 2.3271 no . .
H46 H47 2.3284 no . .
H47 H48 2.3696 no . .
H48 H49 2.3612 no . .
H49 H50 2.3042 no . .
Te1 H19C 3.4630 no . 2_566
Te2 H44B 3.3539 no . 2_655
Te2 H47 3.3165 no . 1_455
Se1 H23 3.3708 no . 1_455
Se1 H28 3.2896 no . 2_666
Se2 H7 3.4400 no . 1_554
Se2 H8 3.5042 no . 1_554
Se2 H44B 3.0680 no . 2_655
Se2 H48 3.1396 no . 1_455
O1 H19C 3.3913 no . 2_566
O1 H22 3.4438 no . 1_455
O1 H42 3.4979 no . 1_455
O2 H17 3.1988 no . .
O2 H18 3.4727 no . .
O2 H46 3.5854 no . 1_455
O2 H47 2.5454 no . 1_455
C1 H22 2.8371 no . 1_455
C1 H40 3.4095 no . .
C1 H41 3.2232 no . .
C2 H22 2.8753 no . 1_455
C2 H40 2.7824 no . .
C2 H41 3.4839 no . .
C2 H42 3.1433 no . 1_455
C2 H44A 3.5373 no . .
C3 H12A 3.2065 no . 2_556
C3 H22 3.2062 no . 1_455
C3 H40 3.0483 no . .
C3 H42 3.0416 no . 1_455
C3 H50 3.5315 no . 2_655
C4 H11B 3.1435 no . 2_556
C4 H12A 3.3612 no . 2_556
C4 H22 3.3909 no . 1_455
C4 H50 3.5437 no . 2_655
C5 H11B 3.3552 no . 2_556
C5 H12B 3.1825 no . 2_656
C5 H22 3.2557 no . 1_455
C6 H11B 3.4484 no . 2_556
C6 H12B 3.2262 no . 2_656
C6 H41 3.5477 no . 2_656
C6 H49 3.2742 no . 1_456
C7 H11A 3.1355 no . 2_656
C7 H12B 3.2606 no . 2_656
C7 H41 3.5019 no . 2_656
C7 H49 2.8860 no . 1_456
C8 H11A 3.0808 no . 2_656
C8 H12B 3.2201 no . 2_656
C8 H23 3.3075 no . 1_455
C8 H49 3.3539 no . 1_456
C9 H12B 3.1897 no . 2_656
C9 H23 2.8573 no . 1_455
C10 H12B 3.2052 no . 2_656
C10 H22 2.9933 no . 1_455
C10 H23 3.0467 no . 1_455
C10 H41 3.3854 no . .
C11 H11B 3.1463 no . 2_556
C11 H12A 3.5855 no . 2_556
C11 H22 3.4407 no . 2_656
C11 H50 2.9873 no . 2_655
C12 H11B 3.3102 no . 2_556
C12 H21 3.2893 no . 2_656
C12 H22 3.5636 no . 2_656
C12 H41 2.9698 no . 2_656
C12 H42 3.5067 no . 2_656
C13 H25 3.4910 no . 2_666
C13 H44A 3.4605 no . .
C14 H25 3.4690 no . 2_666
C14 H43 3.4413 no . 1_455
C15 H24 3.1777 no . 2_666
C15 H25 3.2501 no . 2_666
C15 H43 2.9938 no . 1_455
C16 H24 3.4503 no . 2_666
C16 H25 3.0663 no . 2_666
C16 H32 3.0639 no . 2_665
C16 H43 3.3036 no . 1_455
C16 H44A 3.2596 no . .
C17 H25 3.0607 no . 2_666
C17 H27 3.0931 no . .
C17 H28 3.3126 no . .
C17 H32 3.0816 no . 2_665
C17 H44A 2.8350 no . .
C17 H44C 3.5283 no . .
C18 H25 3.2668 no . 2_666
C18 H27 2.9362 no . .
C18 H28 3.1416 no . .
C18 H44A 2.9341 no . .
C19 H21 3.3098 no . 1_455
C20 H19C 3.5073 no . 1_655
C21 H11A 3.2805 no . 2_656
C21 H12B 3.1504 no . 2_656
C21 H19C 2.9553 no . 1_655
C22 H11A 3.2951 no . 2_656
C22 H11B 3.1185 no . 2_656
C22 H12A 3.5838 no . 2_656
C22 H19B 3.5326 no . 2_666
C22 H19C 3.5405 no . 1_655
C23 H19B 3.0589 no . 2_666
C23 H36A 3.2250 no . 2_766
C23 H50 3.5095 no . 1_556
C24 H15 3.3591 no . 2_666
C24 H19B 3.1842 no . 2_666
C24 H33 3.1271 no . 1_556
C24 H36A 3.0484 no . 2_766
C24 H50 3.4615 no . 1_556
C25 H32 3.4874 no . 1_556
C25 H33 2.8371 no . 1_556
C26 H15 3.3173 no . 1_655
C26 H16 2.8970 no . 1_655
C26 H37A 3.1164 no . 2_665
C27 H15 2.8244 no . 1_655
C27 H16 3.4080 no . 1_655
C27 H17 2.9093 no . .
C27 H18 2.9463 no . .
C27 H37A 3.1791 no . 2_665
C28 H15 3.0632 no . 1_655
C28 H17 3.1433 no . .
C28 H18 3.1574 no . .
C28 H24 3.3658 no . 2_766
C28 H37A 3.2633 no . 2_665
C29 H24 2.9810 no . 2_766
C29 H37A 3.2479 no . 2_665
C30 H16 3.3537 no . 1_655
C30 H24 3.5511 no . 2_766
C30 H36B 2.9746 no . 2_665
C30 H37A 3.1283 no . 2_665
C31 H32 3.5269 no . 2_765
C31 H36B 3.0691 no . 2_665
C32 H17 3.5138 no . 2_665
C32 H25 3.1185 no . 1_554
C32 H32 3.4790 no . 2_765
C32 H36B 3.1087 no . 2_665
C33 H25 3.0572 no . 1_554
C33 H36B 2.8938 no . 2_665
C33 H37B 3.1965 no . 2_765
C34 H16 3.4798 no . 1_655
C34 H36B 2.8300 no . 2_665
C35 H16 2.9123 no . 1_655
C35 H36B 2.9309 no . 2_665
C35 H37A 3.0718 no . 2_665
C36 H24 3.0038 no . 2_766
C37 H24 3.5468 no . 2_766
C39 H18 3.2172 no . .
C40 H2 3.4804 no . .
C40 H18 3.2701 no . .
C41 H7 3.2200 no . 2_656
C41 H12A 3.2877 no . 2_656
C41 H12B 3.2911 no . 2_656
C41 H19A 3.5097 no . 1_655
C41 H21 3.5966 no . .
C41 H48 3.5883 no . 2_755
C42 H2 3.5266 no . 1_655
C42 H3 3.3565 no . 1_655
C42 H12A 3.2513 no . 2_656
C42 H19A 3.0338 no . 1_655
C42 H48 3.5590 no . 2_755
C43 H15 3.2550 no . 1_655
C43 H19A 3.3133 no . 1_655
C44 H17 3.4180 no . .
C44 H43 3.4351 no . 1_455
C44 H46 3.2297 no . 1_455
C44 H46 3.4056 no . 2_655
C44 H47 3.1544 no . 1_455
C45 H3 3.4453 no . 2_655
C45 H37B 3.0091 no . 2_765
C45 H44B 2.9919 no . 2_655
C46 H37A 3.5893 no . 2_765
C46 H37B 3.0823 no . 2_765
C46 H44B 2.8570 no . 2_655
C46 H44C 3.0466 no . 1_655
C46 H44C 3.5795 no . 2_655
C47 H37A 3.1857 no . 2_765
C47 H37B 3.1874 no . 2_765
C47 H44C 3.2399 no . 1_655
C48 H36A 3.5832 no . 2_765
C48 H37A 3.3071 no . 2_765
C48 H37B 3.2193 no . 2_765
C49 H3 3.0741 no . 2_655
C49 H7 3.5489 no . 1_654
C49 H36A 3.1209 no . 2_765
C49 H37B 3.0841 no . 2_765
C50 H3 2.8973 no . 2_655
C50 H11A 3.1512 no . 2_655
C50 H37B 3.0016 no . 2_765
H2 C40 3.4804 no . .
H2 C42 3.5266 no . 1_455
H2 H22 3.2786 no . 1_455
H2 H40 2.7336 no . .
H2 H42 2.7949 no . 1_455
H2 H43 3.1387 no . 1_455
H2 H44A 2.8813 no . .
H3 C42 3.3565 no . 1_455
H3 C45 3.4453 no . 2_655
H3 C49 3.0741 no . 2_655
H3 C50 2.8973 no . 2_655
H3 H12A 3.0387 no . 2_556
H3 H40 3.1582 no . .
H3 H42 2.6628 no . 1_455
H3 H43 3.5385 no . 1_455
H3 H49 3.2573 no . 2_655
H3 H50 2.9543 no . 2_655
H7 Se2 3.4400 no . 1_556
H7 C41 3.2200 no . 2_656
H7 C49 3.5489 no . 1_456
H7 H11A 3.1574 no . 2_656
H7 H41 2.8590 no . 2_656
H7 H48 3.0264 no . 1_456
H7 H49 2.8789 no . 1_456
H8 Se2 3.5042 no . 1_556
H8 H11A 3.0550 no . 2_656
H8 H33 3.1383 no . 1_556
H8 H36A 3.5463 no . 2_666
H8 H36B 3.4760 no . 2_666
H8 H50 3.4924 no . 1_556
H11A C7 3.1355 no . 2_656
H11A C8 3.0808 no . 2_656
H11A C21 3.2805 no . 2_656
H11A C22 3.2951 no . 2_656
H11A C50 3.1512 no . 2_655
H11A H7 3.1574 no . 2_656
H11A H8 3.0550 no . 2_656
H11A H21 3.4824 no . 2_656
H11A H22 3.4893 no . 2_656
H11A H50 2.3151 no . 2_655
H11B C4 3.1435 no . 2_556
H11B C5 3.3552 no . 2_556
H11B C6 3.4484 no . 2_556
H11B C11 3.1463 no . 2_556
H11B C12 3.3102 no . 2_556
H11B C22 3.1185 no . 2_656
H11B H11B 2.6823 no . 2_556
H11B H12A 2.9240 no . 2_556
H11B H22 2.8975 no . 2_656
H11B H49 3.2315 no . 2_655
H11B H50 2.9808 no . 2_655
H12A C3 3.2065 no . 2_556
H12A C4 3.3612 no . 2_556
H12A C11 3.5855 no . 2_556
H12A C22 3.5838 no . 2_656
H12A C41 3.2877 no . 2_656
H12A C42 3.2513 no . 2_656
H12A H3 3.0387 no . 2_556
H12A H11B 2.9240 no . 2_556
H12A H21 3.1996 no . 2_656
H12A H22 3.1291 no . 2_656
H12A H41 2.7715 no . 2_656
H12A H42 2.6880 no . 2_656
H12A H49 3.3331 no . 1_456
H12B C5 3.1825 no . 2_656
H12B C6 3.2262 no . 2_656
H12B C7 3.2606 no . 2_656
H12B C8 3.2201 no . 2_656
H12B C9 3.1897 no . 2_656
H12B C10 3.2052 no . 2_656
H12B C21 3.1504 no . 2_656
H12B C41 3.2911 no . 2_656
H12B H21 2.6909 no . 2_656
H12B H41 2.4327 no . 2_656
H12B H42 3.4727 no . 2_656
H15 C24 3.3591 no . 2_666
H15 C26 3.3173 no . 1_455
H15 C27 2.8244 no . 1_455
H15 C28 3.0632 no . 1_455
H15 C43 3.2550 no . 1_455
H15 H24 3.0143 no . 2_666
H15 H27 2.9228 no . 1_455
H15 H28 3.3036 no . 1_455
H15 H43 3.0421 no . 1_455
H16 C26 2.8970 no . 1_455
H16 C27 3.4080 no . 1_455
H16 C30 3.3537 no . 1_455
H16 C34 3.4798 no . 1_455
H16 C35 2.9123 no . 1_455
H16 H24 3.5118 no . 2_666
H16 H25 3.4936 no . 2_666
H16 H32 2.7957 no . 2_665
H16 H43 3.5039 no . 1_455
H16 H46 3.1860 no . 1_455
H17 O2 3.1988 no . .
H17 C27 2.9093 no . .
H17 C28 3.1433 no . .
H17 C32 3.5138 no . 2_665
H17 C44 3.4180 no . .
H17 H25 3.4595 no . 2_666
H17 H27 2.5998 no . .
H17 H28 3.0313 no . .
H17 H32 2.8154 no . 2_665
H17 H37A 3.0619 no . 2_665
H17 H44A 3.0701 no . .
H17 H44C 3.4211 no . .
H17 H46 3.3520 no . 1_455
H17 H47 3.4739 no . 1_455
H18 O2 3.4727 no . .
H18 C27 2.9463 no . .
H18 C28 3.1574 no . .
H18 C39 3.2172 no . .
H18 C40 3.2701 no . .
H18 H19A 3.3515 no . 1_655
H18 H27 2.2323 no . .
H18 H28 2.6889 no . .
H18 H40 3.4472 no . .
H18 H44A 3.2028 no . .
H19A C41 3.5097 no . 1_455
H19A C42 3.0338 no . 1_455
H19A C43 3.3133 no . 1_455
H19A H18 3.3515 no . 1_455
H19A H21 3.2885 no . 1_455
H19A H27 3.4749 no . 1_455
H19A H42 3.0653 no . 1_455
H19A H43 3.5358 no . 1_455
H19B C22 3.5326 no . 2_666
H19B C23 3.0589 no . 2_666
H19B C24 3.1842 no . 2_666
H19B H23 3.1989 no . 2_666
H19B H24 3.3596 no . 2_666
H19C Te1 3.4630 no . 2_566
H19C O1 3.3913 no . 2_566
H19C C20 3.5073 no . 1_455
H19C C21 2.9553 no . 1_455
H19C C22 3.5405 no . 1_455
H19C H21 2.6742 no . 1_455
H21 C12 3.2893 no . 2_656
H21 C19 3.3098 no . 1_655
H21 C41 3.5966 no . .
H21 H11A 3.4824 no . 2_656
H21 H12A 3.1996 no . 2_656
H21 H12B 2.6909 no . 2_656
H21 H19A 3.2885 no . 1_655
H21 H19C 2.6742 no . 1_655
H21 H41 3.0547 no . .
H21 H42 3.2117 no . .
H22 O1 3.4438 no . 1_655
H22 C1 2.8371 no . 1_655
H22 C2 2.8753 no . 1_655
H22 C3 3.2062 no . 1_655
H22 C4 3.3909 no . 1_655
H22 C5 3.2557 no . 1_655
H22 C10 2.9933 no . 1_655
H22 C11 3.4407 no . 2_656
H22 C12 3.5636 no . 2_656
H22 H2 3.2786 no . 1_655
H22 H11A 3.4893 no . 2_656
H22 H11B 2.8975 no . 2_656
H22 H12A 3.1291 no . 2_656
H22 H42 3.3922 no . .
H23 Se1 3.3708 no . 1_655
H23 C8 3.3075 no . 1_655
H23 C9 2.8573 no . 1_655
H23 C10 3.0467 no . 1_655
H23 H19B 3.1989 no . 2_666
H23 H36A 2.7672 no . 2_766
H23 H49 3.2247 no . 1_556
H24 C15 3.1777 no . 2_666
H24 C16 3.4503 no . 2_666
H24 C28 3.3658 no . 2_766
H24 C29 2.9810 no . 2_766
H24 C30 3.5511 no . 2_766
H24 C36 3.0038 no . 2_766
H24 C37 3.5468 no . 2_766
H24 H15 3.0143 no . 2_666
H24 H16 3.5118 no . 2_666
H24 H19B 3.3596 no . 2_666
H24 H28 3.5137 no . 2_766
H24 H32 3.4127 no . 1_556
H24 H33 3.0238 no . 1_556
H24 H36A 2.3985 no . 2_766
H24 H37B 3.2590 no . 2_766
H25 C13 3.4910 no . 2_666
H25 C14 3.4690 no . 2_666
H25 C15 3.2501 no . 2_666
H25 C16 3.0663 no . 2_666
H25 C17 3.0607 no . 2_666
H25 C18 3.2668 no . 2_666
H25 C32 3.1185 no . 1_556
H25 C33 3.0572 no . 1_556
H25 H16 3.4936 no . 2_666
H25 H17 3.4595 no . 2_666
H25 H28 3.4196 no . 2_666
H25 H32 2.6752 no . 1_556
H25 H33 2.4614 no . 1_556
H27 C17 3.0931 no . .
H27 C18 2.9362 no . .
H27 H15 2.9228 no . 1_655
H27 H17 2.5998 no . .
H27 H18 2.2323 no . .
H27 H19A 3.4749 no . 1_655
H28 Se1 3.2896 no . 2_666
H28 C17 3.3126 no . .
H28 C18 3.1416 no . .
H28 H15 3.3036 no . 1_655
H28 H17 3.0313 no . .
H28 H18 2.6889 no . .
H28 H24 3.5137 no . 2_766
H28 H25 3.4196 no . 2_666
H32 C16 3.0639 no . 2_665
H32 C17 3.0816 no . 2_665
H32 C25 3.4874 no . 1_554
H32 C31 3.5269 no . 2_765
H32 C32 3.4790 no . 2_765
H32 H16 2.7957 no . 2_665
H32 H17 2.8154 no . 2_665
H32 H24 3.4127 no . 1_554
H32 H25 2.6752 no . 1_554
H33 C24 3.1271 no . 1_554
H33 C25 2.8371 no . 1_554
H33 H8 3.1383 no . 1_554
H33 H24 3.0238 no . 1_554
H33 H25 2.4614 no . 1_554
H33 H36B 3.3718 no . 2_665
H33 H37B 2.9812 no . 2_765
H36A C23 3.2250 no . 2_766
H36A C24 3.0484 no . 2_766
H36A C48 3.5832 no . 2_765
H36A C49 3.1209 no . 2_765
H36A H8 3.5463 no . 2_666
H36A H23 2.7672 no . 2_766
H36A H24 2.3985 no . 2_766
H36A H49 2.9795 no . 2_765
H36B C30 2.9746 no . 2_665
H36B C31 3.0691 no . 2_665
H36B C32 3.1087 no . 2_665
H36B C33 2.8938 no . 2_665
H36B C34 2.8300 no . 2_665
H36B C35 2.9309 no . 2_665
H36B H8 3.4760 no . 2_666
H36B H33 3.3718 no . 2_665
H37A C26 3.1164 no . 2_665
H37A C27 3.1791 no . 2_665
H37A C28 3.2633 no . 2_665
H37A C29 3.2479 no . 2_665
H37A C30 3.1283 no . 2_665
H37A C35 3.0718 no . 2_665
H37A C46 3.5893 no . 2_765
H37A C47 3.1857 no . 2_765
H37A C48 3.3071 no . 2_765
H37A H17 3.0619 no . 2_665
H37A H47 3.3588 no . 2_765
H37A H48 3.5798 no . 2_765
H37B C33 3.1965 no . 2_765
H37B C45 3.0091 no . 2_765
H37B C46 3.0823 no . 2_765
H37B C47 3.1874 no . 2_765
H37B C48 3.2193 no . 2_765
H37B C49 3.0841 no . 2_765
H37B C50 3.0016 no . 2_765
H37B H24 3.2590 no . 2_766
H37B H33 2.9812 no . 2_765
H37B H46 3.5865 no . 2_765
H37B H49 3.5861 no . 2_765
H37B H50 3.4822 no . 2_765
H40 C1 3.4095 no . .
H40 C2 2.7824 no . .
H40 C3 3.0483 no . .
H40 H2 2.7336 no . .
H40 H3 3.1582 no . .
H40 H18 3.4472 no . .
H41 C1 3.2232 no . .
H41 C2 3.4839 no . .
H41 C6 3.5477 no . 2_656
H41 C7 3.5019 no . 2_656
H41 C10 3.3854 no . .
H41 C12 2.9698 no . 2_656
H41 H7 2.8590 no . 2_656
H41 H12A 2.7715 no . 2_656
H41 H12B 2.4327 no . 2_656
H41 H21 3.0547 no . .
H42 O1 3.4979 no . 1_655
H42 C2 3.1433 no . 1_655
H42 C3 3.0416 no . 1_655
H42 C12 3.5067 no . 2_656
H42 H2 2.7949 no . 1_655
H42 H3 2.6628 no . 1_655
H42 H12A 2.6880 no . 2_656
H42 H12B 3.4727 no . 2_656
H42 H19A 3.0653 no . 1_655
H42 H21 3.2117 no . .
H42 H22 3.3922 no . .
H43 C14 3.4413 no . 1_655
H43 C15 2.9938 no . 1_655
H43 C16 3.3036 no . 1_655
H43 C44 3.4351 no . 1_655
H43 H2 3.1387 no . 1_655
H43 H3 3.5385 no . 1_655
H43 H15 3.0421 no . 1_655
H43 H16 3.5039 no . 1_655
H43 H19A 3.5358 no . 1_655
H43 H44A 2.8517 no . 1_655
H43 H44C 3.3028 no . 1_655
H44A C2 3.5373 no . .
H44A C13 3.4605 no . .
H44A C16 3.2596 no . .
H44A C17 2.8350 no . .
H44A C18 2.9341 no . .
H44A H2 2.8813 no . .
H44A H17 3.0701 no . .
H44A H18 3.2028 no . .
H44A H43 2.8517 no . 1_455
H44A H46 3.5705 no . 1_455
H44B Te2 3.3539 no . 2_655
H44B Se2 3.0680 no . 2_655
H44B C45 2.9919 no . 2_655
H44B C46 2.8570 no . 2_655
H44B H46 2.7050 no . 2_655
H44C C17 3.5283 no . .
H44C C46 3.0466 no . 1_455
H44C C46 3.5795 no . 2_655
H44C C47 3.2399 no . 1_455
H44C H17 3.4211 no . .
H44C H43 3.3028 no . 1_455
H44C H44C 2.9407 no . 2_555
H44C H46 2.3587 no . 1_455
H44C H46 3.2269 no . 2_655
H44C H47 2.7508 no . 1_455
H46 O2 3.5854 no . 1_655
H46 C44 3.2297 no . 1_655
H46 C44 3.4056 no . 2_655
H46 H16 3.1860 no . 1_655
H46 H17 3.3520 no . 1_655
H46 H37B 3.5865 no . 2_765
H46 H44A 3.5705 no . 1_655
H46 H44B 2.7050 no . 2_655
H46 H44C 2.3587 no . 1_655
H46 H44C 3.2269 no . 2_655
H47 Te2 3.3165 no . 1_655
H47 O2 2.5454 no . 1_655
H47 C44 3.1544 no . 1_655
H47 H17 3.4739 no . 1_655
H47 H37A 3.3588 no . 2_765
H47 H44C 2.7508 no . 1_655
H48 Se2 3.1396 no . 1_655
H48 C41 3.5883 no . 2_755
H48 C42 3.5590 no . 2_755
H48 H7 3.0264 no . 1_654
H48 H37A 3.5798 no . 2_765
H49 C6 3.2742 no . 1_654
H49 C7 2.8860 no . 1_654
H49 C8 3.3539 no . 1_654
H49 H3 3.2573 no . 2_655
H49 H7 2.8789 no . 1_654
H49 H11B 3.2315 no . 2_655
H49 H12A 3.3331 no . 1_654
H49 H23 3.2247 no . 1_554
H49 H36A 2.9795 no . 2_765
H49 H37B 3.5861 no . 2_765
H50 C3 3.5315 no . 2_655
H50 C4 3.5437 no . 2_655
H50 C11 2.9873 no . 2_655
H50 C23 3.5095 no . 1_554
H50 C24 3.4615 no . 1_554
H50 H3 2.9543 no . 2_655
H50 H8 3.4924 no . 1_554
H50 H11A 2.3151 no . 2_655
H50 H11B 2.9808 no . 2_655
H50 H37B 3.4822 no . 2_765

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985653'
#######################################################################
#
#                 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_MWS11-fs

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H26 Se Te'
_chemical_formula_moiety         'C28 H26 Se Te'
_chemical_formula_weight         569.07
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.6561(11)
_cell_length_b                   10.4924(13)
_cell_length_c                   12.7951(15)
_cell_angle_alpha                79.476(6)
_cell_angle_beta                 73.922(6)
_cell_angle_gamma                70.177(5)
_cell_volume                     1166.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7903
_cell_measurement_theta_min      1.67
_cell_measurement_theta_max      25.70
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560.00
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.843

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.286
_diffrn_reflns_number            8975
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4100
_reflns_number_gt                3643
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0752
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4100
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.24231(2) 0.88843(2) 0.93862(2) 0.02918(9) Uani 1.0 2 d . . .
Se1 Se 0.23897(4) 1.09585(3) 0.71820(3) 0.02925(10) Uani 1.0 2 d . . .
C1 C 0.4733(4) 0.8867(4) 0.8798(3) 0.0246(7) Uani 1.0 2 d . . .
C2 C 0.5714(4) 0.8215(4) 0.9477(3) 0.0280(7) Uani 1.0 2 d . . .
C3 C 0.7288(4) 0.8007(4) 0.9153(3) 0.0280(7) Uani 1.0 2 d . . .
C4 C 0.7895(4) 0.8442(4) 0.8111(3) 0.0266(7) Uani 1.0 2 d . . .
C5 C 0.6911(4) 0.9154(4) 0.7425(3) 0.0241(7) Uani 1.0 2 d . . .
C6 C 0.7710(4) 0.9600(4) 0.6396(3) 0.0290(7) Uani 1.0 2 d . . .
C7 C 0.6920(4) 1.0330(4) 0.5635(3) 0.0324(8) Uani 1.0 2 d . . .
C8 C 0.5342(4) 1.0648(4) 0.5912(3) 0.0314(8) Uani 1.0 2 d . . .
C9 C 0.4552(4) 1.0226(4) 0.6914(3) 0.0276(7) Uani 1.0 2 d . . .
C10 C 0.5322(4) 0.9421(4) 0.7725(3) 0.0241(7) Uani 1.0 2 d . . .
C11 C 0.9505(4) 0.8345(4) 0.7500(3) 0.0355(8) Uani 1.0 2 d . . .
C12 C 0.9376(4) 0.9134(4) 0.6377(3) 0.0336(8) Uani 1.0 2 d . . .
C13 C 0.2782(4) 0.7490(4) 1.0796(3) 0.0253(7) Uani 1.0 2 d . . .
C14 C 0.2460(4) 0.7996(4) 1.1792(3) 0.0291(8) Uani 1.0 2 d . . .
C15 C 0.2550(4) 0.7125(4) 1.2750(3) 0.0302(8) Uani 1.0 2 d . . .
C16 C 0.2961(4) 0.5730(4) 1.2745(3) 0.0299(8) Uani 1.0 2 d . . .
C17 C 0.3301(4) 0.5225(4) 1.1722(3) 0.0290(8) Uani 1.0 2 d . . .
C18 C 0.3207(4) 0.6093(4) 1.0782(3) 0.0288(8) Uani 1.0 2 d . . .
C19 C 0.3066(5) 0.4737(4) 1.3778(3) 0.0421(9) Uani 1.0 2 d . . .
C20 C 0.2695(7) 0.5478(5) 1.4786(4) 0.0642(14) Uani 1.0 2 d . . .
C21 C 0.1902(5) 0.3969(5) 1.3949(4) 0.0516(11) Uani 1.0 2 d . . .
C22 C 0.4667(5) 0.3727(5) 1.3639(4) 0.0661(14) Uani 1.0 2 d . . .
C23 C 0.2152(4) 1.2608(4) 0.7764(3) 0.0258(7) Uani 1.0 2 d . . .
C24 C 0.0687(4) 1.3443(4) 0.8100(3) 0.0344(8) Uani 1.0 2 d . . .
C25 C 0.0424(4) 1.4625(4) 0.8530(3) 0.0396(9) Uani 1.0 2 d . . .
C26 C 0.1620(4) 1.5015(4) 0.8629(3) 0.0355(8) Uani 1.0 2 d . . .
C27 C 0.3075(4) 1.4186(4) 0.8278(3) 0.0321(8) Uani 1.0 2 d . . .
C28 C 0.3359(4) 1.2994(4) 0.7846(3) 0.0277(7) Uani 1.0 2 d . . .
H2 H 0.5304 0.7889 1.0200 0.0335 Uiso 1.0 2 calc R . .
H3 H 0.7913 0.7572 0.9653 0.0335 Uiso 1.0 2 calc R . .
H7 H 0.7431 1.0616 0.4930 0.0389 Uiso 1.0 2 calc R . .
H8 H 0.4792 1.1177 0.5388 0.0377 Uiso 1.0 2 calc R . .
H11A H 1.0122 0.7383 0.7421 0.0426 Uiso 1.0 2 calc R . .
H11B H 0.9974 0.8759 0.7889 0.0426 Uiso 1.0 2 calc R . .
H12A H 0.9760 0.9924 0.6263 0.0403 Uiso 1.0 2 calc R . .
H12B H 0.9961 0.8539 0.5784 0.0403 Uiso 1.0 2 calc R . .
H14 H 0.2173 0.8951 1.1823 0.0349 Uiso 1.0 2 calc R . .
H15 H 0.2323 0.7499 1.3422 0.0363 Uiso 1.0 2 calc R . .
H17 H 0.3599 0.4271 1.1684 0.0348 Uiso 1.0 2 calc R . .
H18 H 0.3440 0.5725 1.0106 0.0345 Uiso 1.0 2 calc R . .
H20A H 0.1594 0.5844 1.5041 0.0770 Uiso 1.0 2 calc R . .
H20B H 0.3138 0.6227 1.4601 0.0770 Uiso 1.0 2 calc R . .
H20C H 0.3113 0.4841 1.5365 0.0770 Uiso 1.0 2 calc R . .
H21A H 0.0882 0.4621 1.4048 0.0619 Uiso 1.0 2 calc R . .
H21B H 0.1969 0.3315 1.4601 0.0619 Uiso 1.0 2 calc R . .
H21C H 0.2117 0.3484 1.3309 0.0619 Uiso 1.0 2 calc R . .
H22A H 0.4722 0.3066 1.4287 0.0794 Uiso 1.0 2 calc R . .
H22B H 0.5397 0.4222 1.3551 0.0794 Uiso 1.0 2 calc R . .
H22C H 0.4907 0.3249 1.2991 0.0794 Uiso 1.0 2 calc R . .
H24 H -0.0140 1.3193 0.8031 0.0412 Uiso 1.0 2 calc R . .
H25 H -0.0586 1.5187 0.8765 0.0475 Uiso 1.0 2 calc R . .
H26 H 0.1437 1.5836 0.8932 0.0426 Uiso 1.0 2 calc R . .
H27 H 0.3901 1.4445 0.8337 0.0385 Uiso 1.0 2 calc R . .
H28 H 0.4371 1.2437 0.7604 0.0333 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.142(4) yes . .
Te1 C13 2.134(3) yes . .
Se1 C9 1.919(3) yes . .
Se1 C23 1.926(4) yes . .
C1 C2 1.385(5) yes . .
C1 C10 1.430(4) yes . .
C2 C3 1.410(5) yes . .
C3 C4 1.363(5) yes . .
C4 C5 1.404(5) yes . .
C4 C11 1.512(5) yes . .
C5 C6 1.416(4) yes . .
C5 C10 1.415(5) yes . .
C6 C7 1.363(5) yes . .
C6 C12 1.509(5) yes . .
C7 C8 1.399(5) yes . .
C8 C9 1.379(5) yes . .
C9 C10 1.423(5) yes . .
C11 C12 1.537(5) yes . .
C13 C14 1.385(5) yes . .
C13 C18 1.384(5) yes . .
C14 C15 1.392(5) yes . .
C15 C16 1.381(5) yes . .
C16 C17 1.414(6) yes . .
C16 C19 1.530(5) yes . .
C17 C18 1.374(5) yes . .
C19 C20 1.523(7) yes . .
C19 C21 1.540(8) yes . .
C19 C22 1.533(6) yes . .
C23 C24 1.384(4) yes . .
C23 C28 1.392(6) yes . .
C24 C25 1.365(6) yes . .
C25 C26 1.392(7) yes . .
C26 C27 1.378(5) yes . .
C27 C28 1.372(6) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 95.40(12) yes . . .
C9 Se1 C23 98.39(16) yes . . .
Te1 C1 C2 117.7(2) yes . . .
Te1 C1 C10 123.4(3) yes . . .
C2 C1 C10 118.8(3) yes . . .
C1 C2 C3 123.6(3) yes . . .
C2 C3 C4 118.8(3) yes . . .
C3 C4 C5 118.3(3) yes . . .
C3 C4 C11 132.3(3) yes . . .
C5 C4 C11 109.4(3) yes . . .
C4 C5 C6 111.3(3) yes . . .
C4 C5 C10 124.7(3) yes . . .
C6 C5 C10 124.0(3) yes . . .
C5 C6 C7 118.9(3) yes . . .
C5 C6 C12 109.0(3) yes . . .
C7 C6 C12 132.1(3) yes . . .
C6 C7 C8 118.7(3) yes . . .
C7 C8 C9 122.8(3) yes . . .
Se1 C9 C8 115.7(3) yes . . .
Se1 C9 C10 123.1(2) yes . . .
C8 C9 C10 120.9(3) yes . . .
C1 C10 C5 115.5(3) yes . . .
C1 C10 C9 130.0(3) yes . . .
C5 C10 C9 114.5(3) yes . . .
C4 C11 C12 105.0(3) yes . . .
C6 C12 C11 105.3(3) yes . . .
Te1 C13 C14 119.0(3) yes . . .
Te1 C13 C18 122.9(3) yes . . .
C14 C13 C18 117.9(3) yes . . .
C13 C14 C15 121.0(4) yes . . .
C14 C15 C16 121.6(4) yes . . .
C15 C16 C17 116.9(3) yes . . .
C15 C16 C19 123.3(4) yes . . .
C17 C16 C19 119.8(4) yes . . .
C16 C17 C18 121.1(4) yes . . .
C13 C18 C17 121.5(4) yes . . .
C16 C19 C20 111.6(4) yes . . .
C16 C19 C21 108.4(4) yes . . .
C16 C19 C22 109.5(3) yes . . .
C20 C19 C21 107.9(4) yes . . .
C20 C19 C22 109.4(4) yes . . .
C21 C19 C22 110.0(4) yes . . .
Se1 C23 C24 116.8(3) yes . . .
Se1 C23 C28 123.7(2) yes . . .
C24 C23 C28 119.6(4) yes . . .
C23 C24 C25 120.2(4) yes . . .
C24 C25 C26 120.8(3) yes . . .
C25 C26 C27 118.5(4) yes . . .
C26 C27 C28 121.5(4) yes . . .
C23 C28 C27 119.4(3) yes . . .
C1 C2 H2 118.209 no . . .
C3 C2 H2 118.208 no . . .
C2 C3 H3 120.590 no . . .
C4 C3 H3 120.585 no . . .
C6 C7 H7 120.652 no . . .
C8 C7 H7 120.645 no . . .
C7 C8 H8 118.595 no . . .
C9 C8 H8 118.596 no . . .
C4 C11 H11A 110.742 no . . .
C4 C11 H11B 110.739 no . . .
C12 C11 H11A 110.745 no . . .
C12 C11 H11B 110.739 no . . .
H11A C11 H11B 108.827 no . . .
C6 C12 H12A 110.679 no . . .
C6 C12 H12B 110.682 no . . .
C11 C12 H12A 110.687 no . . .
C11 C12 H12B 110.685 no . . .
H12A C12 H12B 108.789 no . . .
C13 C14 H14 119.507 no . . .
C15 C14 H14 119.505 no . . .
C14 C15 H15 119.220 no . . .
C16 C15 H15 119.213 no . . .
C16 C17 H17 119.449 no . . .
C18 C17 H17 119.443 no . . .
C13 C18 H18 119.234 no . . .
C17 C18 H18 119.232 no . . .
C19 C20 H20A 109.471 no . . .
C19 C20 H20B 109.472 no . . .
C19 C20 H20C 109.471 no . . .
H20A C20 H20B 109.474 no . . .
H20A C20 H20C 109.467 no . . .
H20B C20 H20C 109.473 no . . .
C19 C21 H21A 109.471 no . . .
C19 C21 H21B 109.468 no . . .
C19 C21 H21C 109.472 no . . .
H21A C21 H21B 109.475 no . . .
H21A C21 H21C 109.470 no . . .
H21B C21 H21C 109.472 no . . .
C19 C22 H22A 109.465 no . . .
C19 C22 H22B 109.475 no . . .
C19 C22 H22C 109.471 no . . .
H22A C22 H22B 109.470 no . . .
H22A C22 H22C 109.469 no . . .
H22B C22 H22C 109.477 no . . .
C23 C24 H24 119.883 no . . .
C25 C24 H24 119.875 no . . .
C24 C25 H25 119.601 no . . .
C26 C25 H25 119.603 no . . .
C25 C26 H26 120.761 no . . .
C27 C26 H26 120.756 no . . .
C26 C27 H27 119.253 no . . .
C28 C27 H27 119.260 no . . .
C23 C28 H28 120.297 no . . .
C27 C28 H28 120.304 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 97.8(3) no . . . .
C1 Te1 C13 C18 -87.7(3) no . . . .
C13 Te1 C1 C2 -9.0(3) no . . . .
C13 Te1 C1 C10 167.3(3) no . . . .
C9 Se1 C23 C24 -178.23(19) no . . . .
C9 Se1 C23 C28 2.6(3) no . . . .
C23 Se1 C9 C8 -87.3(3) no . . . .
C23 Se1 C9 C10 85.9(3) no . . . .
Te1 C1 C2 C3 173.4(3) no . . . .
Te1 C1 C10 C5 -171.6(2) no . . . .
Te1 C1 C10 C9 9.7(6) no . . . .
C2 C1 C10 C5 4.6(5) no . . . .
C2 C1 C10 C9 -174.1(4) no . . . .
C10 C1 C2 C3 -3.0(6) no . . . .
C1 C2 C3 C4 -1.4(6) no . . . .
C2 C3 C4 C5 3.9(6) no . . . .
C2 C3 C4 C11 -177.8(4) no . . . .
C3 C4 C5 C6 176.6(3) no . . . .
C3 C4 C5 C10 -2.1(6) no . . . .
C3 C4 C11 C12 -176.1(4) no . . . .
C5 C4 C11 C12 2.3(4) no . . . .
C11 C4 C5 C6 -2.0(4) no . . . .
C11 C4 C5 C10 179.2(3) no . . . .
C4 C5 C6 C7 -179.0(3) no . . . .
C4 C5 C6 C12 0.9(4) no . . . .
C4 C5 C10 C1 -2.2(6) no . . . .
C4 C5 C10 C9 176.7(3) no . . . .
C6 C5 C10 C1 179.2(3) no . . . .
C6 C5 C10 C9 -1.9(6) no . . . .
C10 C5 C6 C7 -0.2(6) no . . . .
C10 C5 C6 C12 179.6(3) no . . . .
C5 C6 C7 C8 2.0(6) no . . . .
C5 C6 C12 C11 0.6(4) no . . . .
C7 C6 C12 C11 -179.6(4) no . . . .
C12 C6 C7 C8 -177.8(4) no . . . .
C6 C7 C8 C9 -1.7(6) no . . . .
C7 C8 C9 Se1 172.8(4) no . . . .
C7 C8 C9 C10 -0.6(6) no . . . .
Se1 C9 C10 C1 8.0(6) no . . . .
Se1 C9 C10 C5 -170.7(3) no . . . .
C8 C9 C10 C1 -179.1(4) no . . . .
C8 C9 C10 C5 2.2(6) no . . . .
C4 C11 C12 C6 -1.7(4) no . . . .
Te1 C13 C14 C15 174.3(2) no . . . .
Te1 C13 C18 C17 -174.2(2) no . . . .
C14 C13 C18 C17 0.4(5) no . . . .
C18 C13 C14 C15 -0.5(5) no . . . .
C13 C14 C15 C16 -0.0(6) no . . . .
C14 C15 C16 C17 0.6(5) no . . . .
C14 C15 C16 C19 -179.6(3) no . . . .
C15 C16 C17 C18 -0.7(5) no . . . .
C15 C16 C19 C20 -1.2(5) no . . . .
C15 C16 C19 C21 117.5(4) no . . . .
C15 C16 C19 C22 -122.4(4) no . . . .
C17 C16 C19 C20 178.6(3) no . . . .
C17 C16 C19 C21 -62.7(4) no . . . .
C17 C16 C19 C22 57.3(5) no . . . .
C19 C16 C17 C18 179.6(3) no . . . .
C16 C17 C18 C13 0.2(5) no . . . .
Se1 C23 C24 C25 179.4(2) no . . . .
Se1 C23 C28 C27 -179.63(18) no . . . .
C24 C23 C28 C27 1.2(5) no . . . .
C28 C23 C24 C25 -1.4(5) no . . . .
C23 C24 C25 C26 0.6(5) no . . . .
C24 C25 C26 C27 0.3(5) no . . . .
C25 C26 C27 C28 -0.4(5) no . . . .
C26 C27 C28 C23 -0.3(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se1 3.2330(6) no . .
Te1 C9 3.599(3) no . .
Se1 C1 3.432(3) no . .
C1 C4 2.833(5) no . .
C2 C5 2.710(4) no . .
C2 C13 3.129(5) no . .
C3 C6 3.594(5) no . .
C3 C10 2.857(5) no . .
C4 C7 3.597(5) no . .
C5 C8 2.721(5) no . .
C6 C9 2.801(5) no . .
C7 C10 2.868(5) no . .
C8 C23 3.574(4) no . .
C8 C28 3.500(5) no . .
C9 C28 3.068(5) no . .
C10 C28 3.591(5) no . .
C13 C16 2.829(5) no . .
C14 C17 2.751(5) no . .
C15 C18 2.750(5) no . .
C15 C20 2.862(5) no . .
C15 C21 3.567(6) no . .
C17 C21 3.064(5) no . .
C17 C22 3.034(6) no . .
C23 C26 2.775(6) no . .
C24 C27 2.748(6) no . .
C25 C28 2.759(4) no . .
C8 C8 3.219(6) no . 2_676
C17 C24 3.579(5) no . 2_577
C18 C24 3.529(5) no . 2_577
C24 C17 3.579(5) no . 2_577
C24 C18 3.529(5) no . 2_577
Te1 H2 3.0252 no . .
Te1 H14 3.0718 no . .
Te1 H18 3.1594 no . .
Se1 H8 2.8146 no . .
Se1 H24 2.8674 no . .
Se1 H28 3.0410 no . .
C1 H3 3.3107 no . .
C3 H11A 2.9641 no . .
C3 H11B 2.9268 no . .
C4 H2 3.2330 no . .
C4 H12A 3.0744 no . .
C4 H12B 3.0967 no . .
C5 H3 3.2443 no . .
C5 H7 3.2626 no . .
C5 H11A 3.0259 no . .
C5 H11B 3.0538 no . .
C5 H12A 3.0392 no . .
C5 H12B 3.0463 no . .
C5 H28 3.4901 no . .
C6 H8 3.2270 no . .
C6 H11A 3.0763 no . .
C6 H11B 3.0985 no . .
C7 H12A 2.9412 no . .
C7 H12B 2.9370 no . .
C7 H28 3.4938 no . .
C8 H28 2.8732 no . .
C9 H7 3.2898 no . .
C9 H28 2.5645 no . .
C10 H2 3.2768 no . .
C10 H8 3.2860 no . .
C10 H28 2.9680 no . .
C11 H3 2.8788 no . .
C12 H7 2.8748 no . .
C13 H2 2.4976 no . .
C13 H15 3.2661 no . .
C13 H17 3.2571 no . .
C14 H2 2.9131 no . .
C14 H18 3.2321 no . .
C15 H17 3.2436 no . .
C15 H20A 3.0264 no . .
C15 H20B 2.5279 no . .
C15 H21A 3.4714 no . .
C15 H22B 3.5537 no . .
C16 H14 3.2693 no . .
C16 H18 3.2796 no . .
C16 H20A 2.8742 no . .
C16 H20B 2.5843 no . .
C16 H20C 3.3416 no . .
C16 H21A 2.6807 no . .
C16 H21B 3.3413 no . .
C16 H21C 2.6638 no . .
C16 H22A 3.3484 no . .
C16 H22B 2.7056 no . .
C16 H22C 2.6674 no . .
C17 H15 3.2470 no . .
C17 H21A 3.3437 no . .
C17 H21C 2.7473 no . .
C17 H22B 3.3102 no . .
C17 H22C 2.7063 no . .
C18 H2 3.0742 no . .
C18 H14 3.2336 no . .
C19 H15 2.7223 no . .
C19 H17 2.6879 no . .
C20 H15 2.4802 no . .
C20 H21A 2.6577 no . .
C20 H21B 2.6588 no . .
C20 H21C 3.3292 no . .
C20 H22A 2.6803 no . .
C20 H22B 2.6811 no . .
C20 H22C 3.3419 no . .
C21 H17 2.9280 no . .
C21 H20A 2.5068 no . .
C21 H20B 3.3046 no . .
C21 H20C 2.8266 no . .
C21 H22A 2.6918 no . .
C21 H22B 3.3643 no . .
C21 H22C 2.7155 no . .
C22 H17 2.8558 no . .
C22 H20A 3.3157 no . .
C22 H20B 2.8497 no . .
C22 H20C 2.5326 no . .
C22 H21A 3.3632 no . .
C22 H21B 2.6993 no . .
C22 H21C 2.7112 no . .
C23 H8 3.5740 no . .
C23 H25 3.2392 no . .
C23 H27 3.2427 no . .
C24 H26 3.2554 no . .
C24 H28 3.2586 no . .
C25 H27 3.2393 no . .
C26 H24 3.2538 no . .
C26 H28 3.2538 no . .
C27 H25 3.2392 no . .
C28 H24 3.2573 no . .
C28 H26 3.2558 no . .
H2 H3 2.3424 no . .
H2 H14 3.1274 no . .
H2 H18 3.3776 no . .
H3 H11A 3.0475 no . .
H3 H11B 2.9614 no . .
H7 H8 2.3383 no . .
H7 H12A 3.0095 no . .
H7 H12B 2.9848 no . .
H8 H28 3.2124 no . .
H11A H12A 2.7645 no . .
H11A H12B 2.2378 no . .
H11B H12A 2.2378 no . .
H11B H12B 2.7487 no . .
H14 H15 2.3240 no . .
H15 H20A 2.5520 no . .
H15 H20B 1.9719 no . .
H15 H20C 3.4084 no . .
H17 H18 2.3049 no . .
H17 H21A 3.3946 no . .
H17 H21C 2.3626 no . .
H17 H22B 3.3035 no . .
H17 H22C 2.2666 no . .
H20A H21A 2.3269 no . .
H20A H21B 2.6965 no . .
H20A H21C 3.4401 no . .
H20A H22A 3.4626 no . .
H20B H21A 3.4454 no . .
H20B H21B 3.5990 no . .
H20B H22A 3.1949 no . .
H20B H22B 2.6994 no . .
H20C H21A 3.1673 no . .
H20C H21B 2.6675 no . .
H20C H22A 2.3614 no . .
H20C H22B 2.7235 no . .
H20C H22C 3.4639 no . .
H21A H22A 3.5842 no . .
H21B H22A 2.5044 no . .
H21B H22B 3.5880 no . .
H21B H22C 2.9968 no . .
H21C H22A 2.9793 no . .
H21C H22C 2.5426 no . .
H24 H25 2.3075 no . .
H25 H26 2.3476 no . .
H26 H27 2.3277 no . .
H27 H28 2.3154 no . .
Te1 H11B 3.4765 no . 1_455
Se1 H7 3.3523 no . 2_676
C1 H17 3.2266 no . 2_667
C1 H22C 3.3437 no . 2_667
C2 H17 3.0238 no . 2_667
C2 H27 3.5737 no . 2_677
C3 H14 3.3660 no . 2_677
C3 H17 3.2288 no . 2_667
C3 H21C 3.5906 no . 2_667
C3 H25 3.0118 no . 1_645
C4 H14 2.7301 no . 2_677
C4 H17 3.5436 no . 2_667
C4 H21C 2.9589 no . 2_667
C4 H25 3.2799 no . 1_645
C5 H14 2.8326 no . 2_677
C5 H21C 2.8505 no . 2_667
C6 H14 3.0069 no . 2_677
C6 H15 3.0831 no . 2_677
C6 H21B 3.4120 no . 2_667
C6 H21C 3.1407 no . 2_667
C7 H8 3.2667 no . 2_676
C7 H12A 3.4037 no . 2_776
C7 H12B 3.5185 no . 2_776
C7 H15 3.1310 no . 2_677
C7 H20B 3.5526 no . 2_677
C7 H22A 3.4369 no . 1_564
C8 H8 2.8110 no . 2_676
C8 H22A 2.9756 no . 1_564
C9 H8 3.3411 no . 2_676
C9 H22C 3.4880 no . 2_667
C10 H21C 3.4220 no . 2_667
C10 H22C 3.1950 no . 2_667
C11 H14 2.9034 no . 2_677
C11 H21C 3.2965 no . 2_667
C11 H25 3.4301 no . 1_645
C11 H26 3.2505 no . 1_645
C12 H7 3.1463 no . 2_776
C12 H12A 3.2948 no . 2_776
C12 H12B 3.4098 no . 2_776
C12 H14 3.0534 no . 2_677
C12 H15 3.3766 no . 2_677
C12 H21C 3.4274 no . 2_667
C13 H24 2.8283 no . 2_577
C13 H27 3.5143 no . 2_677
C14 H11B 3.4399 no . 2_677
C14 H12A 3.3775 no . 2_677
C14 H24 2.8524 no . 2_577
C14 H27 3.5588 no . 2_677
C14 H28 3.2266 no . 2_677
C15 H12A 3.3678 no . 2_677
C15 H24 2.9088 no . 2_577
C15 H27 3.2805 no . 2_677
C15 H28 3.0603 no . 2_677
C16 H24 2.9473 no . 2_577
C16 H27 2.9197 no . 2_677
C16 H28 3.5982 no . 2_677
C17 H18 3.3194 no . 2_667
C17 H24 2.8967 no . 2_577
C17 H25 3.0362 no . 2_577
C17 H27 2.8176 no . 2_677
C18 H18 3.1587 no . 2_667
C18 H24 2.8387 no . 2_577
C18 H25 3.1224 no . 2_577
C18 H26 3.3738 no . 1_545
C18 H27 3.1357 no . 2_677
C20 H12B 3.5771 no . 1_456
C20 H21A 3.3904 no . 2_568
C20 H22B 3.2915 no . 2_668
C21 H12B 3.5817 no . 2_667
C21 H20A 3.2144 no . 2_568
C21 H21A 3.2944 no . 2_568
C22 H8 3.1504 no . 1_546
C22 H20B 3.5095 no . 2_668
C22 H20C 3.5872 no . 2_668
C22 H27 3.1736 no . 2_677
C23 H3 3.2603 no . 2_677
C24 H3 3.3594 no . 2_677
C24 H21A 3.4861 no . 2_577
C25 H3 3.4806 no . 1_465
C25 H3 3.3004 no . 2_677
C25 H11A 2.9379 no . 1_465
C25 H25 3.5506 no . 2_587
C25 H26 3.2844 no . 2_587
C26 H3 3.1535 no . 2_677
C26 H11A 2.8372 no . 1_465
C26 H18 3.2326 no . 1_565
C26 H25 3.1931 no . 2_587
C27 H2 2.9680 no . 2_677
C27 H3 3.0550 no . 2_677
C27 H18 3.2283 no . 1_565
C27 H22B 2.9624 no . 2_677
C28 H2 2.9847 no . 2_677
C28 H3 3.1193 no . 2_677
C28 H20C 3.4270 no . 1_564
C28 H22B 3.5292 no . 2_677
H2 C27 2.9680 no . 2_677
H2 C28 2.9847 no . 2_677
H2 H17 3.3199 no . 2_667
H2 H27 2.8174 no . 2_677
H2 H28 2.8595 no . 2_677
H3 C23 3.2603 no . 2_677
H3 C24 3.3594 no . 2_677
H3 C25 3.4806 no . 1_645
H3 C25 3.3004 no . 2_677
H3 C26 3.1535 no . 2_677
H3 C27 3.0550 no . 2_677
H3 C28 3.1193 no . 2_677
H3 H25 2.7056 no . 1_645
H3 H26 3.2274 no . 1_645
H3 H27 3.4920 no . 2_677
H3 H28 3.5915 no . 2_677
H7 Se1 3.3523 no . 2_676
H7 C12 3.1463 no . 2_776
H7 H8 3.4373 no . 2_676
H7 H12A 2.6427 no . 2_776
H7 H12B 2.8111 no . 2_776
H7 H15 3.2459 no . 2_677
H7 H20B 3.3083 no . 2_677
H7 H22A 3.1609 no . 1_564
H8 C7 3.2667 no . 2_676
H8 C8 2.8110 no . 2_676
H8 C9 3.3411 no . 2_676
H8 C22 3.1504 no . 1_564
H8 H7 3.4373 no . 2_676
H8 H8 2.6926 no . 2_676
H8 H21B 3.1663 no . 1_564
H8 H22A 2.2043 no . 1_564
H8 H22C 3.4183 no . 1_564
H11A C25 2.9379 no . 1_645
H11A C26 2.8372 no . 1_645
H11A H20A 3.4271 no . 1_654
H11A H21A 3.5677 no . 2_667
H11A H21C 3.0229 no . 2_667
H11A H25 2.7757 no . 1_645
H11A H26 2.6071 no . 1_645
H11B Te1 3.4765 no . 1_655
H11B C14 3.4399 no . 2_677
H11B H14 2.5943 no . 2_677
H11B H26 3.1293 no . 1_645
H12A C7 3.4037 no . 2_776
H12A C12 3.2948 no . 2_776
H12A C14 3.3775 no . 2_677
H12A C15 3.3678 no . 2_677
H12A H7 2.6427 no . 2_776
H12A H12A 3.1166 no . 2_776
H12A H12B 2.8093 no . 2_776
H12A H14 2.8118 no . 2_677
H12A H15 2.7888 no . 2_677
H12B C7 3.5185 no . 2_776
H12B C12 3.4098 no . 2_776
H12B C20 3.5771 no . 1_654
H12B C21 3.5817 no . 2_667
H12B H7 2.8111 no . 2_776
H12B H12A 2.8093 no . 2_776
H12B H12B 3.3547 no . 2_776
H12B H15 3.3508 no . 1_654
H12B H20A 2.9186 no . 1_654
H12B H20B 3.3633 no . 1_654
H12B H21B 3.2891 no . 2_667
H12B H21C 3.2522 no . 2_667
H14 C3 3.3660 no . 2_677
H14 C4 2.7301 no . 2_677
H14 C5 2.8326 no . 2_677
H14 C6 3.0069 no . 2_677
H14 C11 2.9034 no . 2_677
H14 C12 3.0534 no . 2_677
H14 H11B 2.5943 no . 2_677
H14 H12A 2.8118 no . 2_677
H14 H24 3.4040 no . 2_577
H14 H28 3.3864 no . 2_677
H15 C6 3.0831 no . 2_677
H15 C7 3.1310 no . 2_677
H15 C12 3.3766 no . 2_677
H15 H7 3.2459 no . 2_677
H15 H12A 2.7888 no . 2_677
H15 H12B 3.3508 no . 1_456
H15 H24 3.4829 no . 2_577
H15 H28 3.1166 no . 2_677
H17 C1 3.2266 no . 2_667
H17 C2 3.0238 no . 2_667
H17 C3 3.2288 no . 2_667
H17 C4 3.5436 no . 2_667
H17 H2 3.3199 no . 2_667
H17 H18 3.1308 no . 2_667
H17 H24 3.4668 no . 2_577
H17 H25 2.9663 no . 2_577
H17 H27 3.1311 no . 2_677
H18 C17 3.3194 no . 2_667
H18 C18 3.1587 no . 2_667
H18 C26 3.2326 no . 1_545
H18 C27 3.2283 no . 1_545
H18 H17 3.1308 no . 2_667
H18 H18 2.8384 no . 2_667
H18 H24 3.3836 no . 2_577
H18 H25 3.1095 no . 2_577
H18 H26 2.7208 no . 1_545
H18 H27 2.6967 no . 1_545
H20A C21 3.2144 no . 2_568
H20A H11A 3.4271 no . 1_456
H20A H12B 2.9186 no . 1_456
H20A H21A 2.5198 no . 2_568
H20A H21B 3.1683 no . 2_568
H20A H21C 3.5256 no . 2_568
H20B C7 3.5526 no . 2_677
H20B C22 3.5095 no . 2_668
H20B H7 3.3083 no . 2_677
H20B H12B 3.3633 no . 1_456
H20B H20C 3.4170 no . 2_668
H20B H22A 3.1468 no . 2_668
H20B H22B 2.9681 no . 2_668
H20B H28 3.5768 no . 2_677
H20C C22 3.5872 no . 2_668
H20C C28 3.4270 no . 1_546
H20C H20B 3.4170 no . 2_668
H20C H21A 3.5828 no . 2_568
H20C H22B 2.7430 no . 2_668
H21A C20 3.3904 no . 2_568
H21A C21 3.2944 no . 2_568
H21A C24 3.4861 no . 2_577
H21A H11A 3.5677 no . 2_667
H21A H20A 2.5198 no . 2_568
H21A H20C 3.5828 no . 2_568
H21A H21A 2.6383 no . 2_568
H21A H21B 3.1535 no . 2_568
H21A H24 3.2501 no . 2_577
H21B C6 3.4120 no . 2_667
H21B H8 3.1663 no . 1_546
H21B H12B 3.2891 no . 2_667
H21B H20A 3.1683 no . 2_568
H21B H21A 3.1535 no . 2_568
H21C C3 3.5906 no . 2_667
H21C C4 2.9589 no . 2_667
H21C C5 2.8505 no . 2_667
H21C C6 3.1407 no . 2_667
H21C C10 3.4220 no . 2_667
H21C C11 3.2965 no . 2_667
H21C C12 3.4274 no . 2_667
H21C H11A 3.0229 no . 2_667
H21C H12B 3.2522 no . 2_667
H21C H20A 3.5256 no . 2_568
H21C H25 3.2555 no . 2_577
H22A C7 3.4369 no . 1_546
H22A C8 2.9756 no . 1_546
H22A H7 3.1609 no . 1_546
H22A H8 2.2043 no . 1_546
H22A H20B 3.1468 no . 2_668
H22B C20 3.2915 no . 2_668
H22B C27 2.9624 no . 2_677
H22B C28 3.5292 no . 2_677
H22B H20B 2.9681 no . 2_668
H22B H20C 2.7430 no . 2_668
H22B H27 2.5986 no . 2_677
H22C C1 3.3437 no . 2_667
H22C C9 3.4880 no . 2_667
H22C C10 3.1950 no . 2_667
H22C H8 3.4183 no . 1_546
H22C H27 3.0611 no . 2_677
H24 C13 2.8283 no . 2_577
H24 C14 2.8524 no . 2_577
H24 C15 2.9088 no . 2_577
H24 C16 2.9473 no . 2_577
H24 C17 2.8967 no . 2_577
H24 C18 2.8387 no . 2_577
H24 H14 3.4040 no . 2_577
H24 H15 3.4829 no . 2_577
H24 H17 3.4668 no . 2_577
H24 H18 3.3836 no . 2_577
H24 H21A 3.2501 no . 2_577
H25 C3 3.0118 no . 1_465
H25 C4 3.2799 no . 1_465
H25 C11 3.4301 no . 1_465
H25 C17 3.0362 no . 2_577
H25 C18 3.1224 no . 2_577
H25 C25 3.5506 no . 2_587
H25 C26 3.1931 no . 2_587
H25 H3 2.7056 no . 1_465
H25 H11A 2.7757 no . 1_465
H25 H17 2.9663 no . 2_577
H25 H18 3.1095 no . 2_577
H25 H21C 3.2555 no . 2_577
H25 H25 3.5563 no . 2_587
H25 H26 2.9340 no . 2_587
H26 C11 3.2505 no . 1_465
H26 C18 3.3738 no . 1_565
H26 C25 3.2844 no . 2_587
H26 H3 3.2274 no . 1_465
H26 H11A 2.6071 no . 1_465
H26 H11B 3.1293 no . 1_465
H26 H18 2.7208 no . 1_565
H26 H25 2.9340 no . 2_587
H27 C2 3.5737 no . 2_677
H27 C13 3.5143 no . 2_677
H27 C14 3.5588 no . 2_677
H27 C15 3.2805 no . 2_677
H27 C16 2.9197 no . 2_677
H27 C17 2.8176 no . 2_677
H27 C18 3.1357 no . 2_677
H27 C22 3.1736 no . 2_677
H27 H2 2.8174 no . 2_677
H27 H3 3.4920 no . 2_677
H27 H17 3.1311 no . 2_677
H27 H18 2.6967 no . 1_565
H27 H22B 2.5986 no . 2_677
H27 H22C 3.0611 no . 2_677
H28 C14 3.2266 no . 2_677
H28 C15 3.0603 no . 2_677
H28 C16 3.5982 no . 2_677
H28 H2 2.8595 no . 2_677
H28 H3 3.5915 no . 2_677
H28 H14 3.3864 no . 2_677
H28 H15 3.1166 no . 2_677
H28 H20B 3.5768 no . 2_677

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985654'
#######################################################################
#
#                 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_MWS9-FS-3

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H24 Se Te'
_chemical_formula_moiety         'C27 H24 Se Te'
_chemical_formula_weight         555.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7619(7)
_cell_length_b                   30.0473(18)
_cell_length_c                   8.0836(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.571(8)
_cell_angle_gamma                90.0000
_cell_volume                     2173.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7573
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      26.02
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088.00
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.858

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.353
_diffrn_reflns_number            14054
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3762
_reflns_number_gt                3402
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0567
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3762
_refine_ls_number_parameters     265
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0246P)²+1.3117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 1.00279(2) 0.58947(2) 0.44565(2) 0.02798(7) Uani 1.0 4 d . . .
Se1 Se 1.24355(3) 0.66211(2) 0.41766(4) 0.02932(9) Uani 1.0 4 d . . .
C1 C 0.9056(3) 0.65224(9) 0.4635(4) 0.0250(6) Uani 1.0 4 d . . .
C2 C 0.7662(3) 0.65146(9) 0.4719(4) 0.0293(6) Uani 1.0 4 d . . .
C3 C 0.6863(3) 0.68966(10) 0.4789(4) 0.0321(7) Uani 1.0 4 d . . .
C4 C 0.7471(3) 0.73033(9) 0.4794(4) 0.0275(6) Uani 1.0 4 d . . .
C5 C 0.8893(3) 0.73227(9) 0.4727(4) 0.0251(6) Uani 1.0 4 d . . .
C6 C 0.9367(3) 0.77698(9) 0.4747(4) 0.0277(6) Uani 1.0 4 d . . .
C7 C 1.0723(3) 0.78539(10) 0.4713(4) 0.0311(7) Uani 1.0 4 d . . .
C8 C 1.1594(3) 0.74903(10) 0.4600(4) 0.0320(7) Uani 1.0 4 d . . .
C9 C 1.1132(3) 0.70539(9) 0.4539(4) 0.0254(6) Uani 1.0 4 d . . .
C10 C 0.9728(3) 0.69453(9) 0.4632(4) 0.0232(6) Uani 1.0 4 d . . .
C11 C 0.6913(3) 0.77687(10) 0.4838(4) 0.0346(7) Uani 1.0 4 d . . .
C12 C 0.8156(3) 0.80773(9) 0.4780(4) 0.0323(7) Uani 1.0 4 d . . .
C13 C 0.8719(3) 0.54921(9) 0.5475(4) 0.0257(6) Uani 1.0 4 d . . .
C14 C 0.8961(3) 0.55178(9) 0.7307(4) 0.0275(6) Uani 1.0 4 d . . .
C15 C 0.8225(3) 0.52153(9) 0.7983(4) 0.0298(7) Uani 1.0 4 d . . .
C16 C 0.7261(3) 0.48965(9) 0.6904(4) 0.0300(7) Uani 1.0 4 d . . .
C17 C 0.7044(3) 0.48795(9) 0.5106(4) 0.0298(7) Uani 1.0 4 d . . .
C18 C 0.7758(3) 0.51645(9) 0.4372(4) 0.0257(6) Uani 1.0 4 d . . .
C19 C 0.9972(4) 0.58603(10) 0.8569(4) 0.0382(8) Uani 1.0 4 d . . .
C20 C 0.6473(4) 0.45716(11) 0.7660(5) 0.0417(8) Uani 1.0 4 d . . .
C21 C 0.7500(4) 0.51008(10) 0.2411(4) 0.0337(7) Uani 1.0 4 d . . .
C22 C 1.3614(3) 0.64474(9) 0.6634(4) 0.0258(6) Uani 1.0 4 d . . .
C23 C 1.4860(3) 0.61815(9) 0.6957(4) 0.0302(7) Uani 1.0 4 d . . .
C24 C 1.5698(3) 0.60390(10) 0.8690(5) 0.0350(7) Uani 1.0 4 d . . .
C25 C 1.5326(4) 0.61607(10) 1.0107(4) 0.0376(8) Uani 1.0 4 d . . .
C26 C 1.4092(3) 0.64276(10) 0.9788(4) 0.0350(7) Uani 1.0 4 d . . .
C27 C 1.3225(3) 0.65678(10) 0.8043(4) 0.0320(7) Uani 1.0 4 d . . .
H2 H 0.7224 0.6233 0.4730 0.0352 Uiso 1.0 4 calc R . .
H3 H 0.5908 0.6871 0.4834 0.0385 Uiso 1.0 4 calc R . .
H7 H 1.1076 0.8150 0.4763 0.0373 Uiso 1.0 4 calc R . .
H8 H 1.2539 0.7548 0.4564 0.0383 Uiso 1.0 4 calc R . .
H11A H 0.6749 0.7818 0.5956 0.0416 Uiso 1.0 4 calc R . .
H11B H 0.5963 0.7822 0.3785 0.0416 Uiso 1.0 4 calc R . .
H12A H 0.7775 0.8266 0.3686 0.0388 Uiso 1.0 4 calc R . .
H12B H 0.8540 0.8272 0.5858 0.0388 Uiso 1.0 4 calc R . .
H15 H 0.8393 0.5230 0.9223 0.0358 Uiso 1.0 4 calc R . .
H17 H 0.6378 0.4663 0.4348 0.0358 Uiso 1.0 4 calc R . .
H23 H 1.5131 0.6099 0.5994 0.0362 Uiso 1.0 4 calc R . .
H24 H 1.6543 0.5854 0.8914 0.0421 Uiso 1.0 4 calc R . .
H25 H 1.5916 0.6061 1.1297 0.0451 Uiso 1.0 4 calc R . .
H26 H 1.3838 0.6515 1.0759 0.0420 Uiso 1.0 4 calc R . .
H27 H 1.2365 0.6746 0.7815 0.0384 Uiso 1.0 4 calc R . .
H19A H 1.0044 0.5806 0.9796 0.0459 Uiso 1.0 4 calc R . .
H19B H 0.9561 0.6158 0.8179 0.0459 Uiso 1.0 4 calc R . .
H19C H 1.0968 0.5840 0.8553 0.0459 Uiso 1.0 4 calc R . .
H20A H 0.5445 0.4527 0.6780 0.0501 Uiso 1.0 4 calc R . .
H20B H 0.6460 0.4691 0.8781 0.0501 Uiso 1.0 4 calc R . .
H20C H 0.7005 0.4286 0.7907 0.0501 Uiso 1.0 4 calc R . .
H21A H 0.6692 0.4886 0.1851 0.0404 Uiso 1.0 4 calc R . .
H21B H 0.8418 0.4989 0.2338 0.0404 Uiso 1.0 4 calc R . .
H21C H 0.7225 0.5386 0.1777 0.0404 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.142(3) yes . .
Te1 C13 2.148(4) yes . .
Se1 C9 1.922(3) yes . .
Se1 C22 1.927(3) yes . .
C1 C2 1.390(5) yes . .
C1 C10 1.430(4) yes . .
C2 C3 1.401(5) yes . .
C3 C4 1.358(4) yes . .
C4 C5 1.411(5) yes . .
C4 C11 1.506(5) yes . .
C5 C6 1.419(4) yes . .
C5 C10 1.416(4) yes . .
C6 C7 1.359(5) yes . .
C6 C12 1.509(5) yes . .
C7 C8 1.409(5) yes . .
C8 C9 1.381(4) yes . .
C9 C10 1.440(4) yes . .
C11 C12 1.543(5) yes . .
C13 C14 1.406(4) yes . .
C13 C18 1.405(4) yes . .
C14 C15 1.398(5) yes . .
C14 C19 1.506(4) yes . .
C15 C16 1.381(4) yes . .
C16 C17 1.384(5) yes . .
C16 C20 1.514(5) yes . .
C17 C18 1.379(5) yes . .
C18 C21 1.514(4) yes . .
C22 C23 1.390(4) yes . .
C22 C27 1.385(5) yes . .
C23 C24 1.378(4) yes . .
C24 C25 1.382(6) yes . .
C25 C26 1.383(5) yes . .
C26 C27 1.389(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 97.05(12) yes . . .
C9 Se1 C22 100.65(12) yes . . .
Te1 C1 C2 117.2(2) yes . . .
Te1 C1 C10 124.5(3) yes . . .
C2 C1 C10 118.3(3) yes . . .
C1 C2 C3 124.0(3) yes . . .
C2 C3 C4 119.2(3) yes . . .
C3 C4 C5 118.2(3) yes . . .
C3 C4 C11 132.3(3) yes . . .
C5 C4 C11 109.5(3) yes . . .
C4 C5 C6 111.1(3) yes . . .
C4 C5 C10 124.4(3) yes . . .
C6 C5 C10 124.5(3) yes . . .
C5 C6 C7 119.5(3) yes . . .
C5 C6 C12 109.0(3) yes . . .
C7 C6 C12 131.5(3) yes . . .
C6 C7 C8 118.3(3) yes . . .
C7 C8 C9 122.8(3) yes . . .
Se1 C9 C8 114.9(3) yes . . .
Se1 C9 C10 123.8(2) yes . . .
C8 C9 C10 121.2(3) yes . . .
C1 C10 C5 115.9(3) yes . . .
C1 C10 C9 130.4(3) yes . . .
C5 C10 C9 113.7(3) yes . . .
C4 C11 C12 105.1(3) yes . . .
C6 C12 C11 105.3(3) yes . . .
Te1 C13 C14 119.86(19) yes . . .
Te1 C13 C18 120.0(3) yes . . .
C14 C13 C18 119.7(3) yes . . .
C13 C14 C15 118.7(3) yes . . .
C13 C14 C19 122.7(3) yes . . .
C15 C14 C19 118.7(3) yes . . .
C14 C15 C16 122.1(3) yes . . .
C15 C16 C17 117.9(3) yes . . .
C15 C16 C20 121.4(3) yes . . .
C17 C16 C20 120.7(3) yes . . .
C16 C17 C18 122.5(3) yes . . .
C13 C18 C17 119.1(3) yes . . .
C13 C18 C21 122.8(3) yes . . .
C17 C18 C21 118.1(3) yes . . .
Se1 C22 C23 117.8(3) yes . . .
Se1 C22 C27 121.99(19) yes . . .
C23 C22 C27 120.2(3) yes . . .
C22 C23 C24 119.3(4) yes . . .
C23 C24 C25 121.0(3) yes . . .
C24 C25 C26 119.8(3) yes . . .
C25 C26 C27 119.8(4) yes . . .
C22 C27 C26 120.0(3) yes . . .
C1 C2 H2 117.973 no . . .
C3 C2 H2 117.987 no . . .
C2 C3 H3 120.407 no . . .
C4 C3 H3 120.430 no . . .
C6 C7 H7 120.829 no . . .
C8 C7 H7 120.828 no . . .
C7 C8 H8 118.608 no . . .
C9 C8 H8 118.610 no . . .
C4 C11 H11A 110.715 no . . .
C4 C11 H11B 110.721 no . . .
C12 C11 H11A 110.727 no . . .
C12 C11 H11B 110.720 no . . .
H11A C11 H11B 108.817 no . . .
C6 C12 H12A 110.677 no . . .
C6 C12 H12B 110.688 no . . .
C11 C12 H12A 110.683 no . . .
C11 C12 H12B 110.684 no . . .
H12A C12 H12B 108.794 no . . .
C14 C15 H15 118.948 no . . .
C16 C15 H15 118.950 no . . .
C16 C17 H17 118.726 no . . .
C18 C17 H17 118.725 no . . .
C14 C19 H19A 109.470 no . . .
C14 C19 H19B 109.472 no . . .
C14 C19 H19C 109.470 no . . .
H19A C19 H19B 109.471 no . . .
H19A C19 H19C 109.473 no . . .
H19B C19 H19C 109.472 no . . .
C16 C20 H20A 109.466 no . . .
C16 C20 H20B 109.455 no . . .
C16 C20 H20C 109.473 no . . .
H20A C20 H20B 109.475 no . . .
H20A C20 H20C 109.477 no . . .
H20B C20 H20C 109.482 no . . .
C18 C21 H21A 109.477 no . . .
C18 C21 H21B 109.471 no . . .
C18 C21 H21C 109.464 no . . .
H21A C21 H21B 109.482 no . . .
H21A C21 H21C 109.466 no . . .
H21B C21 H21C 109.466 no . . .
C22 C23 H23 120.379 no . . .
C24 C23 H23 120.367 no . . .
C23 C24 H24 119.507 no . . .
C25 C24 H24 119.510 no . . .
C24 C25 H25 120.118 no . . .
C26 C25 H25 120.124 no . . .
C25 C26 H26 120.085 no . . .
C27 C26 H26 120.078 no . . .
C22 C27 H27 120.015 no . . .
C26 C27 H27 120.021 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 -70.45(18) no . . . .
C1 Te1 C13 C18 117.51(17) no . . . .
C13 Te1 C1 C2 -20.15(17) no . . . .
C13 Te1 C1 C10 161.30(17) no . . . .
C9 Se1 C22 C23 -170.31(18) no . . . .
C9 Se1 C22 C27 11.8(3) no . . . .
C22 Se1 C9 C8 95.85(17) no . . . .
C22 Se1 C9 C10 -87.93(19) no . . . .
Te1 C1 C2 C3 -178.17(17) no . . . .
Te1 C1 C10 C5 178.86(14) no . . . .
Te1 C1 C10 C9 -0.8(4) no . . . .
C2 C1 C10 C5 0.3(4) no . . . .
C2 C1 C10 C9 -179.4(3) no . . . .
C10 C1 C2 C3 0.5(4) no . . . .
C1 C2 C3 C4 -0.6(4) no . . . .
C2 C3 C4 C5 -0.0(4) no . . . .
C2 C3 C4 C11 179.2(3) no . . . .
C3 C4 C5 C6 -179.8(2) no . . . .
C3 C4 C5 C10 0.9(4) no . . . .
C3 C4 C11 C12 -179.0(3) no . . . .
C5 C4 C11 C12 0.3(3) no . . . .
C11 C4 C5 C6 0.8(3) no . . . .
C11 C4 C5 C10 -178.5(2) no . . . .
C4 C5 C6 C7 179.2(2) no . . . .
C4 C5 C6 C12 -1.6(3) no . . . .
C4 C5 C10 C1 -1.0(4) no . . . .
C4 C5 C10 C9 178.7(2) no . . . .
C6 C5 C10 C1 179.7(2) no . . . .
C6 C5 C10 C9 -0.5(4) no . . . .
C10 C5 C6 C7 -1.5(4) no . . . .
C10 C5 C6 C12 177.7(2) no . . . .
C5 C6 C7 C8 2.0(4) no . . . .
C5 C6 C12 C11 1.8(3) no . . . .
C7 C6 C12 C11 -179.2(3) no . . . .
C12 C6 C7 C8 -177.0(3) no . . . .
C6 C7 C8 C9 -0.6(4) no . . . .
C7 C8 C9 Se1 174.9(2) no . . . .
C7 C8 C9 C10 -1.5(4) no . . . .
Se1 C9 C10 C1 5.6(4) no . . . .
Se1 C9 C10 C5 -174.08(14) no . . . .
C8 C9 C10 C1 -178.4(3) no . . . .
C8 C9 C10 C5 1.9(4) no . . . .
C4 C11 C12 C6 -1.2(3) no . . . .
Te1 C13 C14 C15 -172.42(15) no . . . .
Te1 C13 C14 C19 8.0(4) no . . . .
Te1 C13 C18 C17 173.44(15) no . . . .
Te1 C13 C18 C21 -4.8(4) no . . . .
C14 C13 C18 C17 1.4(4) no . . . .
C14 C13 C18 C21 -176.9(3) no . . . .
C18 C13 C14 C15 -0.4(4) no . . . .
C18 C13 C14 C19 -179.9(3) no . . . .
C13 C14 C15 C16 -0.7(4) no . . . .
C19 C14 C15 C16 178.9(3) no . . . .
C14 C15 C16 C17 0.6(4) no . . . .
C14 C15 C16 C20 -180.0(3) no . . . .
C15 C16 C17 C18 0.5(4) no . . . .
C20 C16 C17 C18 -178.9(3) no . . . .
C16 C17 C18 C13 -1.5(4) no . . . .
C16 C17 C18 C21 176.9(3) no . . . .
Se1 C22 C23 C24 -177.82(16) no . . . .
Se1 C22 C27 C26 178.74(17) no . . . .
C23 C22 C27 C26 0.9(4) no . . . .
C27 C22 C23 C24 0.1(4) no . . . .
C22 C23 C24 C25 -0.7(4) no . . . .
C23 C24 C25 C26 0.3(5) no . . . .
C24 C25 C26 C27 0.7(5) no . . . .
C25 C26 C27 C22 -1.3(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se1 3.2809(7) no . .
Te1 C19 3.348(4) no . .
Te1 C21 3.354(3) no . .
Se1 C1 3.477(3) no . .
C1 C4 2.841(4) no . .
C1 C19 3.549(5) no . .
C2 C5 2.708(4) no . .
C2 C13 3.221(4) no . .
C2 C14 3.582(4) no . .
C3 C6 3.596(5) no . .
C3 C10 2.854(5) no . .
C5 C8 2.727(5) no . .
C6 C9 2.802(4) no . .
C7 C10 2.890(4) no . .
C9 C27 3.115(4) no . .
C13 C16 2.807(5) no . .
C14 C17 2.772(4) no . .
C15 C18 2.773(5) no . .
C22 C25 2.769(4) no . .
C23 C26 2.778(5) no . .
C24 C27 2.760(5) no . .
Te1 C17 3.591(3) no . 3_766
C6 C9 3.594(4) no . 4_565
C9 C6 3.594(4) no . 4_564
C10 C12 3.596(4) no . 4_564
C12 C10 3.596(4) no . 4_565
C12 C24 3.449(4) no . 4_464
C17 Te1 3.591(3) no . 3_766
C24 C12 3.449(4) no . 4_665
Te1 H2 3.0102 no . .
Te1 H19B 3.3146 no . .
Te1 H19C 3.0665 no . .
Te1 H21B 3.2637 no . .
Te1 H21C 3.1260 no . .
Se1 H8 2.7993 no . .
Se1 H23 2.9075 no . .
Se1 H27 2.9935 no . .
C1 H3 3.3107 no . .
C1 H27 3.2946 no . .
C1 H19B 2.9186 no . .
C2 H19B 2.8737 no . .
C3 H11A 2.9420 no . .
C3 H11B 2.9322 no . .
C4 H2 3.2242 no . .
C4 H12A 3.0785 no . .
C4 H12B 3.0951 no . .
C5 H3 3.2460 no . .
C5 H7 3.2677 no . .
C5 H11A 3.0407 no . .
C5 H11B 3.0450 no . .
C5 H12A 3.0339 no . .
C5 H12B 3.0558 no . .
C6 H8 3.2275 no . .
C6 H11A 3.0832 no . .
C6 H11B 3.0997 no . .
C7 H12A 2.9322 no . .
C7 H12B 2.9247 no . .
C8 H27 3.2799 no . .
C9 H7 3.3013 no . .
C9 H27 2.6016 no . .
C10 H2 3.2742 no . .
C10 H8 3.3061 no . .
C10 H27 2.8825 no . .
C11 H3 2.8689 no . .
C12 H7 2.8638 no . .
C13 H2 2.5972 no . .
C13 H15 3.2671 no . .
C13 H17 3.2545 no . .
C13 H19A 3.3392 no . .
C13 H19B 2.8327 no . .
C13 H19C 2.7812 no . .
C13 H21A 3.3439 no . .
C13 H21B 2.8642 no . .
C13 H21C 2.7708 no . .
C14 H2 3.0011 no . .
C15 H17 3.2249 no . .
C15 H19A 2.5232 no . .
C15 H19B 3.0967 no . .
C15 H19C 3.1495 no . .
C15 H20A 3.2369 no . .
C15 H20B 2.5987 no . .
C15 H20C 3.0255 no . .
C17 H15 3.2266 no . .
C17 H20A 2.6605 no . .
C17 H20B 3.2901 no . .
C17 H20C 2.8939 no . .
C17 H21A 2.5138 no . .
C17 H21B 3.0519 no . .
C17 H21C 3.1579 no . .
C18 H2 3.2838 no . .
C19 H2 3.3797 no . .
C19 H15 2.6265 no . .
C20 H15 2.6691 no . .
C20 H17 2.6557 no . .
C21 H17 2.5985 no . .
C22 H24 3.2456 no . .
C22 H26 3.2595 no . .
C23 H25 3.2567 no . .
C23 H27 3.2628 no . .
C24 H26 3.2503 no . .
C25 H23 3.2589 no . .
C25 H27 3.2558 no . .
C26 H24 3.2469 no . .
C26 H19C 3.3134 no . .
C27 H23 3.2644 no . .
C27 H25 3.2574 no . .
C27 H19C 3.2452 no . .
H2 H3 2.3283 no . .
H2 H19B 2.8181 no . .
H2 H21C 3.4894 no . .
H3 H11A 2.9997 no . .
H3 H11B 2.9871 no . .
H7 H8 2.3510 no . .
H7 H12A 3.0029 no . .
H7 H12B 2.9655 no . .
H11A H12A 2.7666 no . .
H11A H12B 2.2430 no . .
H11B H12A 2.2429 no . .
H11B H12B 2.7550 no . .
H15 H19A 2.2826 no . .
H15 H19B 3.2512 no . .
H15 H19C 3.3265 no . .
H15 H20A 3.4778 no . .
H15 H20B 2.4012 no . .
H15 H20C 3.1375 no . .
H17 H20A 2.5085 no . .
H17 H20B 3.5534 no . .
H17 H20C 2.9201 no . .
H17 H21A 2.2605 no . .
H17 H21B 3.1865 no . .
H17 H21C 3.3315 no . .
H23 H24 2.3259 no . .
H24 H25 2.3268 no . .
H25 H26 2.3356 no . .
H26 H27 2.3403 no . .
H26 H19C 3.3387 no . .
H27 H19B 3.3674 no . .
H27 H19C 3.2061 no . .
Te1 H21B 3.5956 no . 3_766
Se1 H3 3.3014 no . 1_655
Se1 H7 3.3427 no . 4_564
Se1 H26 3.5545 no . 1_554
Se1 H20C 3.3631 no . 3_766
C1 H11A 3.5330 no . 4_564
C1 H12B 2.9546 no . 4_564
C1 H25 3.4613 no . 1_454
C2 H11A 3.4494 no . 4_564
C2 H12A 3.2313 no . 4_565
C2 H23 3.2804 no . 1_455
C2 H25 2.9400 no . 1_454
C3 H11A 3.1738 no . 4_564
C3 H12A 2.9512 no . 4_565
C3 H23 3.2967 no . 1_455
C3 H26 3.5993 no . 1_454
C4 H11A 2.9163 no . 4_564
C4 H12A 3.4886 no . 4_565
C5 H11A 2.9578 no . 4_564
C5 H12B 3.4974 no . 4_564
C6 H11A 3.5752 no . 4_564
C6 H19B 3.4940 no . 4_564
C7 H26 3.3913 no . 4_564
C7 H27 2.8858 no . 4_564
C7 H19B 3.2417 no . 4_564
C8 H27 2.9626 no . 4_564
C9 H12B 3.1927 no . 4_564
C10 H11A 3.2981 no . 4_564
C10 H12B 2.8721 no . 4_564
C11 H11A 3.5473 no . 4_564
C12 H24 3.5205 no . 4_464
C12 H19B 3.2015 no . 4_564
C13 H21B 3.0130 no . 3_766
C14 H24 3.2760 no . 1_455
C14 H21B 2.8921 no . 3_766
C15 H15 3.4383 no . 3_767
C15 H24 2.8174 no . 1_455
C15 H21B 3.5158 no . 1_556
C15 H21B 3.4444 no . 3_766
C16 H17 3.5381 no . 3_666
C16 H24 3.5105 no . 1_455
C16 H19A 3.5881 no . 3_767
C16 H20A 3.5433 no . 3_666
C17 H23 3.5261 no . 3_766
C17 H20A 2.9065 no . 3_666
C18 H20A 3.0295 no . 3_666
C19 H7 3.1776 no . 4_565
C19 H12A 3.4139 no . 4_565
C19 H24 3.4682 no . 1_455
C19 H20C 3.2085 no . 3_767
C19 H21B 3.2321 no . 3_766
C20 H17 3.4721 no . 3_666
C20 H23 3.3965 no . 3_766
C20 H25 3.3677 no . 3_767
C20 H26 3.5630 no . 3_767
C20 H19A 3.3883 no . 3_767
C20 H19C 3.3203 no . 3_767
C20 H21A 3.4405 no . 1_556
C21 H15 3.0575 no . 1_554
C21 H24 3.4465 no . 1_454
C21 H25 3.2278 no . 1_454
C21 H19C 3.4297 no . 3_766
C21 H20A 3.3840 no . 3_666
C21 H20B 2.9621 no . 1_554
C22 H3 3.3709 no . 1_655
C22 H11B 3.1475 no . 4_665
C22 H17 3.4306 no . 3_766
C23 H2 3.4509 no . 1_655
C23 H3 3.1136 no . 1_655
C23 H11B 3.3211 no . 4_665
C23 H12A 3.1020 no . 4_665
C23 H17 2.8274 no . 3_766
C24 H11B 3.4298 no . 4_665
C24 H12A 2.9112 no . 4_665
C24 H12B 3.3422 no . 4_665
C24 H15 3.4814 no . 1_655
C24 H17 3.2568 no . 3_766
C24 H21A 3.5407 no . 3_766
C24 H21C 3.0531 no . 1_656
C25 H2 3.4508 no . 1_656
C25 H11A 3.3242 no . 4_665
C25 H11B 3.3762 no . 4_665
C25 H12A 3.4926 no . 4_665
C25 H12B 3.4057 no . 4_665
C25 H20A 3.5613 no . 3_767
C25 H20B 3.4137 no . 3_767
C25 H20C 3.5323 no . 3_767
C25 H21C 2.9451 no . 1_656
C26 H7 3.1986 no . 4_565
C26 H8 3.4046 no . 4_565
C26 H11A 3.2856 no . 4_665
C26 H11B 3.2025 no . 4_665
C26 H20C 3.2890 no . 3_767
C27 H7 3.0634 no . 4_565
C27 H8 3.1114 no . 4_565
C27 H11B 3.0953 no . 4_665
H2 C23 3.4509 no . 1_455
H2 C25 3.4508 no . 1_454
H2 H12A 3.3763 no . 4_565
H2 H23 2.6544 no . 1_455
H2 H25 2.6011 no . 1_454
H2 H20A 3.3083 no . 3_666
H3 Se1 3.3014 no . 1_455
H3 C22 3.3709 no . 1_455
H3 C23 3.1136 no . 1_455
H3 H11B 3.3040 no . 4_565
H3 H12A 2.9411 no . 4_565
H3 H23 2.7223 no . 1_455
H3 H26 3.2795 no . 1_454
H7 Se1 3.3427 no . 4_565
H7 C19 3.1776 no . 4_564
H7 C26 3.1986 no . 4_564
H7 C27 3.0634 no . 4_564
H7 H26 2.6824 no . 4_564
H7 H27 2.3964 no . 4_564
H7 H19A 3.2981 no . 4_564
H7 H19B 2.5741 no . 4_564
H7 H19C 3.1766 no . 4_564
H8 C26 3.4046 no . 4_564
H8 C27 3.1114 no . 4_564
H8 H26 3.0813 no . 4_564
H8 H27 2.5168 no . 4_564
H11A C1 3.5330 no . 4_565
H11A C2 3.4494 no . 4_565
H11A C3 3.1738 no . 4_565
H11A C4 2.9163 no . 4_565
H11A C5 2.9578 no . 4_565
H11A C6 3.5752 no . 4_565
H11A C10 3.2981 no . 4_565
H11A C11 3.5473 no . 4_565
H11A C25 3.3242 no . 4_464
H11A C26 3.2856 no . 4_464
H11A H11B 3.3056 no . 4_565
H11A H25 3.5000 no . 4_464
H11A H26 3.4282 no . 4_464
H11B C22 3.1475 no . 4_464
H11B C23 3.3211 no . 4_464
H11B C24 3.4298 no . 4_464
H11B C25 3.3762 no . 4_464
H11B C26 3.2025 no . 4_464
H11B C27 3.0953 no . 4_464
H11B H3 3.3040 no . 4_564
H11B H11A 3.3056 no . 4_564
H11B H27 3.5258 no . 4_464
H12A C2 3.2313 no . 4_564
H12A C3 2.9512 no . 4_564
H12A C4 3.4886 no . 4_564
H12A C19 3.4139 no . 4_564
H12A C23 3.1020 no . 4_464
H12A C24 2.9112 no . 4_464
H12A C25 3.4926 no . 4_464
H12A H2 3.3763 no . 4_564
H12A H3 2.9411 no . 4_564
H12A H23 3.2468 no . 4_464
H12A H24 2.9392 no . 4_464
H12A H19A 3.4491 no . 4_564
H12A H19B 2.6013 no . 4_564
H12B C1 2.9546 no . 4_565
H12B C5 3.4974 no . 4_565
H12B C9 3.1927 no . 4_565
H12B C10 2.8721 no . 4_565
H12B C24 3.3422 no . 4_464
H12B C25 3.4057 no . 4_464
H12B H24 3.2732 no . 4_464
H12B H25 3.3810 no . 4_464
H12B H19A 3.4034 no . 4_564
H12B H19B 3.2156 no . 4_564
H15 C15 3.4383 no . 3_767
H15 C21 3.0575 no . 1_556
H15 C24 3.4814 no . 1_455
H15 H15 3.1887 no . 3_767
H15 H24 2.5472 no . 1_455
H15 H19A 3.4149 no . 3_767
H15 H21A 3.3407 no . 1_556
H15 H21B 2.6101 no . 1_556
H15 H21C 2.7688 no . 1_556
H17 C16 3.5381 no . 3_666
H17 C20 3.4721 no . 3_666
H17 C22 3.4306 no . 3_766
H17 C23 2.8274 no . 3_766
H17 C24 3.2568 no . 3_766
H17 H23 2.6765 no . 3_766
H17 H24 3.3894 no . 3_766
H17 H20A 2.9367 no . 3_666
H17 H20B 3.4973 no . 3_666
H23 C2 3.2804 no . 1_655
H23 C3 3.2967 no . 1_655
H23 C17 3.5261 no . 3_766
H23 C20 3.3965 no . 3_766
H23 H2 2.6544 no . 1_655
H23 H3 2.7223 no . 1_655
H23 H12A 3.2468 no . 4_665
H23 H17 2.6765 no . 3_766
H23 H20A 2.8054 no . 3_766
H23 H20C 3.2212 no . 3_766
H24 C12 3.5205 no . 4_665
H24 C14 3.2760 no . 1_655
H24 C15 2.8174 no . 1_655
H24 C16 3.5105 no . 1_655
H24 C19 3.4682 no . 1_655
H24 C21 3.4465 no . 1_656
H24 H12A 2.9392 no . 4_665
H24 H12B 3.2732 no . 4_665
H24 H15 2.5472 no . 1_655
H24 H17 3.3894 no . 3_766
H24 H19A 3.2031 no . 1_655
H24 H19B 3.3568 no . 1_655
H24 H20B 3.4961 no . 1_655
H24 H21C 2.5582 no . 1_656
H25 C1 3.4613 no . 1_656
H25 C2 2.9400 no . 1_656
H25 C20 3.3677 no . 3_767
H25 C21 3.2278 no . 1_656
H25 H2 2.6011 no . 1_656
H25 H11A 3.5000 no . 4_665
H25 H12B 3.3810 no . 4_665
H25 H20A 2.9933 no . 3_767
H25 H20B 3.2219 no . 3_767
H25 H20C 3.3319 no . 3_767
H25 H21C 2.3457 no . 1_656
H26 Se1 3.5545 no . 1_556
H26 C3 3.5993 no . 1_656
H26 C7 3.3913 no . 4_565
H26 C20 3.5630 no . 3_767
H26 H3 3.2795 no . 1_656
H26 H7 2.6824 no . 4_565
H26 H8 3.0813 no . 4_565
H26 H11A 3.4282 no . 4_665
H26 H20C 2.8891 no . 3_767
H27 C7 2.8858 no . 4_565
H27 C8 2.9626 no . 4_565
H27 H7 2.3964 no . 4_565
H27 H8 2.5168 no . 4_565
H27 H11B 3.5258 no . 4_665
H19A C16 3.5881 no . 3_767
H19A C20 3.3883 no . 3_767
H19A H7 3.2981 no . 4_565
H19A H12A 3.4491 no . 4_565
H19A H12B 3.4034 no . 4_565
H19A H15 3.4149 no . 3_767
H19A H24 3.2031 no . 1_455
H19A H20B 3.4727 no . 3_767
H19A H20C 2.7469 no . 3_767
H19B C6 3.4940 no . 4_565
H19B C7 3.2417 no . 4_565
H19B C12 3.2015 no . 4_565
H19B H7 2.5741 no . 4_565
H19B H12A 2.6013 no . 4_565
H19B H12B 3.2156 no . 4_565
H19B H24 3.3568 no . 1_455
H19C C20 3.3203 no . 3_767
H19C C21 3.4297 no . 3_766
H19C H7 3.1766 no . 4_565
H19C H20B 3.0278 no . 3_767
H19C H20C 2.7782 no . 3_767
H19C H21A 3.2673 no . 3_766
H19C H21B 2.7258 no . 3_766
H20A C16 3.5433 no . 3_666
H20A C17 2.9065 no . 3_666
H20A C18 3.0295 no . 3_666
H20A C21 3.3840 no . 3_666
H20A C25 3.5613 no . 3_767
H20A H2 3.3083 no . 3_666
H20A H17 2.9367 no . 3_666
H20A H23 2.8054 no . 3_766
H20A H25 2.9933 no . 3_767
H20A H21A 3.2462 no . 3_666
H20A H21C 3.2647 no . 3_666
H20B C21 2.9621 no . 1_556
H20B C25 3.4137 no . 3_767
H20B H17 3.4973 no . 3_666
H20B H24 3.4961 no . 1_455
H20B H25 3.2219 no . 3_767
H20B H19A 3.4727 no . 3_767
H20B H19C 3.0278 no . 3_767
H20B H21A 2.4701 no . 1_556
H20B H21A 3.1755 no . 3_666
H20B H21B 2.8855 no . 1_556
H20B H21C 3.0555 no . 1_556
H20B H21C 3.4500 no . 3_666
H20C Se1 3.3631 no . 3_766
H20C C19 3.2085 no . 3_767
H20C C25 3.5323 no . 3_767
H20C C26 3.2890 no . 3_767
H20C H23 3.2212 no . 3_766
H20C H25 3.3319 no . 3_767
H20C H26 2.8891 no . 3_767
H20C H19A 2.7469 no . 3_767
H20C H19C 2.7782 no . 3_767
H21A C20 3.4405 no . 1_554
H21A C24 3.5407 no . 3_766
H21A H15 3.3407 no . 1_554
H21A H19C 3.2673 no . 3_766
H21A H20A 3.2462 no . 3_666
H21A H20B 2.4701 no . 1_554
H21A H20B 3.1755 no . 3_666
H21A H21A 3.5252 no . 3_665
H21B Te1 3.5956 no . 3_766
H21B C13 3.0130 no . 3_766
H21B C14 2.8921 no . 3_766
H21B C15 3.5158 no . 1_554
H21B C15 3.4444 no . 3_766
H21B C19 3.2321 no . 3_766
H21B H15 2.6101 no . 1_554
H21B H19C 2.7258 no . 3_766
H21B H20B 2.8855 no . 1_554
H21C C24 3.0531 no . 1_454
H21C C25 2.9451 no . 1_454
H21C H15 2.7688 no . 1_554
H21C H24 2.5582 no . 1_454
H21C H25 2.3457 no . 1_454
H21C H20A 3.2647 no . 3_666
H21C H20B 3.0555 no . 1_554
H21C H20B 3.4500 no . 3_666

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985655'
#######################################################################
#
#                 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_MWS23-fs

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H36 Se Te'
_chemical_formula_moiety         'C33 H36 Se Te'
_chemical_formula_weight         639.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.6975(12)
_cell_length_b                   14.3672(13)
_cell_length_c                   14.8351(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.048(9)
_cell_angle_gamma                90.0000
_cell_volume                     2738.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16697
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      25.39
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280.00
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.930

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.286
_diffrn_reflns_number            20535
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4827
_reflns_number_gt                4155
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.1078
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4827
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0529P)²+1.6368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.880
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.66200(2) 0.69985(2) 0.88691(2) 0.01746(12) Uani 1.0 4 d . . .
Se2 Se 0.62405(3) 0.48058(3) 0.89396(3) 0.02030(14) Uani 1.0 4 d . . .
C1 C 0.6522(3) 0.6843(3) 1.0253(4) 0.0178(10) Uani 1.0 4 d . . .
C2 C 0.6595(4) 0.7643(4) 1.0801(4) 0.0205(10) Uani 1.0 4 d . . .
C3 C 0.6571(4) 0.7650(4) 1.1739(4) 0.0247(11) Uani 1.0 4 d . . .
C4 C 0.6488(4) 0.6830(4) 1.2148(4) 0.0216(10) Uani 1.0 4 d . . .
C5 C 0.6428(3) 0.6001(4) 1.1614(4) 0.0204(10) Uani 1.0 4 d . . .
C6 C 0.6360(4) 0.5214(4) 1.2147(4) 0.0272(11) Uani 1.0 4 d . . .
C7 C 0.6253(4) 0.4356(4) 1.1726(4) 0.0287(12) Uani 1.0 4 d . . .
C8 C 0.6230(4) 0.4280(4) 1.0762(4) 0.0250(11) Uani 1.0 4 d . . .
C9 C 0.6323(4) 0.5042(4) 1.0249(4) 0.0204(10) Uani 1.0 4 d . . .
C10 C 0.6426(3) 0.5961(3) 1.0657(4) 0.0193(10) Uani 1.0 4 d . . .
C11 C 0.6438(4) 0.6596(4) 1.3118(4) 0.0308(12) Uani 1.0 4 d . . .
C12 C 0.6429(4) 0.5528(4) 1.3152(4) 0.0310(12) Uani 1.0 4 d . . .
C13 C 0.6803(3) 0.8493(3) 0.8964(3) 0.0170(9) Uani 1.0 4 d . . .
C14 C 0.7780(4) 0.8903(3) 0.9238(3) 0.0187(10) Uani 1.0 4 d . . .
C15 C 0.7843(4) 0.9861(3) 0.9213(3) 0.0184(10) Uani 1.0 4 d . . .
C16 C 0.6986(4) 1.0445(3) 0.8931(3) 0.0178(9) Uani 1.0 4 d . . .
C17 C 0.6041(4) 1.0024(4) 0.8672(4) 0.0199(10) Uani 1.0 4 d . . .
C18 C 0.5937(4) 0.9069(3) 0.8692(4) 0.0178(10) Uani 1.0 4 d . . .
C19 C 0.8782(4) 0.8340(4) 0.9603(4) 0.0207(10) Uani 1.0 4 d . . .
C20 C 0.9379(4) 0.8595(4) 0.9038(4) 0.0308(12) Uani 1.0 4 d . . .
C21 C 0.9480(4) 0.8464(4) 1.0761(4) 0.0338(13) Uani 1.0 4 d . . .
C22 C 0.7131(4) 1.1488(4) 0.8907(4) 0.0221(10) Uani 1.0 4 d . . .
C23 C 0.7349(4) 1.1748(4) 0.8035(4) 0.0287(11) Uani 1.0 4 d . . .
C24 C 0.6233(5) 1.2055(4) 0.8846(5) 0.0327(13) Uani 1.0 4 d . . .
C25 C 0.4846(4) 0.8673(4) 0.8367(4) 0.0217(10) Uani 1.0 4 d . . .
C26 C 0.4201(4) 0.8661(4) 0.7201(4) 0.0338(13) Uani 1.0 4 d . . .
C27 C 0.4278(4) 0.9186(4) 0.8850(5) 0.0355(13) Uani 1.0 4 d . . .
C28 C 0.7653(4) 0.4447(4) 0.9354(4) 0.0209(10) Uani 1.0 4 d . . .
C29 C 0.7948(4) 0.4502(4) 0.8597(4) 0.0271(11) Uani 1.0 4 d . . .
C30 C 0.8922(4) 0.4210(4) 0.8812(4) 0.0323(12) Uani 1.0 4 d . . .
C31 C 0.9619(4) 0.3877(4) 0.9777(5) 0.0328(12) Uani 1.0 4 d . . .
C32 C 0.9324(4) 0.3826(4) 1.0525(4) 0.0341(13) Uani 1.0 4 d . . .
C33 C 0.8341(4) 0.4101(4) 1.0321(4) 0.0285(11) Uani 1.0 4 d . . .
H2 H 0.6665 0.8221 1.0531 0.0246 Uiso 1.0 4 calc R . .
H3 H 0.6613 0.8220 1.2080 0.0296 Uiso 1.0 4 calc R . .
H7 H 0.6195 0.3819 1.2068 0.0344 Uiso 1.0 4 calc R . .
H8 H 0.6147 0.3682 1.0459 0.0300 Uiso 1.0 4 calc R . .
H11A H 0.5800 0.6856 1.3087 0.0370 Uiso 1.0 4 calc R . .
H11B H 0.7052 0.6849 1.3735 0.0370 Uiso 1.0 4 calc R . .
H12A H 0.7073 0.5291 1.3747 0.0372 Uiso 1.0 4 calc R . .
H12B H 0.5822 0.5302 1.3209 0.0372 Uiso 1.0 4 calc R . .
H15 H 0.8499 1.0136 0.9395 0.0220 Uiso 1.0 4 calc R . .
H17 H 0.5445 1.0405 0.8473 0.0239 Uiso 1.0 4 calc R . .
H19 H 0.8588 0.7668 0.9468 0.0248 Uiso 1.0 4 calc R . .
H20A H 0.9569 0.9255 0.9149 0.0370 Uiso 1.0 4 calc R . .
H20B H 0.8942 0.8477 0.8299 0.0370 Uiso 1.0 4 calc R . .
H20C H 1.0012 0.8216 0.9304 0.0370 Uiso 1.0 4 calc R . .
H21A H 0.9110 0.8251 1.1124 0.0405 Uiso 1.0 4 calc R . .
H21B H 0.9660 0.9123 1.0916 0.0405 Uiso 1.0 4 calc R . .
H21C H 1.0117 0.8098 1.0990 0.0405 Uiso 1.0 4 calc R . .
H22 H 0.7764 1.1659 0.9567 0.0266 Uiso 1.0 4 calc R . .
H23A H 0.6761 1.1556 0.7375 0.0344 Uiso 1.0 4 calc R . .
H23B H 0.7983 1.1433 0.8136 0.0344 Uiso 1.0 4 calc R . .
H23C H 0.7443 1.2423 0.8033 0.0344 Uiso 1.0 4 calc R . .
H24A H 0.6406 1.2719 0.8897 0.0392 Uiso 1.0 4 calc R . .
H24B H 0.6107 1.1880 0.9414 0.0392 Uiso 1.0 4 calc R . .
H24C H 0.5606 1.1934 0.8187 0.0392 Uiso 1.0 4 calc R . .
H25 H 0.4938 0.8013 0.8609 0.0260 Uiso 1.0 4 calc R . .
H26A H 0.4069 0.9302 0.6940 0.0406 Uiso 1.0 4 calc R . .
H26B H 0.3538 0.8347 0.6997 0.0406 Uiso 1.0 4 calc R . .
H26C H 0.4581 0.8327 0.6910 0.0406 Uiso 1.0 4 calc R . .
H27A H 0.3614 0.8876 0.8653 0.0426 Uiso 1.0 4 calc R . .
H27B H 0.4149 0.9831 0.8604 0.0426 Uiso 1.0 4 calc R . .
H27C H 0.4708 0.9181 0.9602 0.0426 Uiso 1.0 4 calc R . .
H29 H 0.7479 0.4741 0.7934 0.0325 Uiso 1.0 4 calc R . .
H30 H 0.9119 0.4238 0.8290 0.0388 Uiso 1.0 4 calc R . .
H31 H 1.0295 0.3684 0.9923 0.0394 Uiso 1.0 4 calc R . .
H32 H 0.9802 0.3600 1.1191 0.0409 Uiso 1.0 4 calc R . .
H33 H 0.8139 0.4053 1.0839 0.0342 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.138(6) yes . .
Te1 C13 2.160(5) yes . .
Se2 C9 1.918(6) yes . .
Se2 C28 1.927(5) yes . .
C1 C2 1.382(7) yes . .
C1 C10 1.438(7) yes . .
C2 C3 1.408(8) yes . .
C3 C4 1.358(8) yes . .
C4 C5 1.409(7) yes . .
C4 C11 1.513(9) yes . .
C5 C6 1.412(8) yes . .
C5 C10 1.419(8) yes . .
C6 C7 1.356(8) yes . .
C6 C12 1.513(8) yes . .
C7 C8 1.417(9) yes . .
C8 C9 1.378(8) yes . .
C9 C10 1.428(7) yes . .
C11 C12 1.536(8) yes . .
C13 C14 1.418(7) yes . .
C13 C18 1.403(7) yes . .
C14 C15 1.382(7) yes . .
C14 C19 1.530(7) yes . .
C15 C16 1.397(7) yes . .
C16 C17 1.388(7) yes . .
C16 C22 1.517(7) yes . .
C17 C18 1.382(7) yes . .
C18 C25 1.540(7) yes . .
C19 C20 1.523(9) yes . .
C19 C21 1.525(6) yes . .
C22 C23 1.522(9) yes . .
C22 C24 1.516(9) yes . .
C25 C26 1.517(7) yes . .
C25 C27 1.528(9) yes . .
C28 C29 1.389(9) yes . .
C28 C33 1.385(6) yes . .
C29 C30 1.372(8) yes . .
C30 C31 1.379(7) yes . .
C31 C32 1.376(10) yes . .
C32 C33 1.382(8) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C19 H19 1.000 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22 1.000 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25 1.000 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 96.06(19) yes . . .
C9 Se2 C28 101.3(2) yes . . .
Te1 C1 C2 117.2(4) yes . . .
Te1 C1 C10 124.0(4) yes . . .
C2 C1 C10 118.8(5) yes . . .
C1 C2 C3 123.8(5) yes . . .
C2 C3 C4 119.1(5) yes . . .
C3 C4 C5 118.4(5) yes . . .
C3 C4 C11 132.4(5) yes . . .
C5 C4 C11 109.2(5) yes . . .
C4 C5 C6 111.3(5) yes . . .
C4 C5 C10 124.5(5) yes . . .
C6 C5 C10 124.2(5) yes . . .
C5 C6 C7 119.6(6) yes . . .
C5 C6 C12 108.9(5) yes . . .
C7 C6 C12 131.5(6) yes . . .
C6 C7 C8 118.4(5) yes . . .
C7 C8 C9 122.4(5) yes . . .
Se2 C9 C8 116.4(4) yes . . .
Se2 C9 C10 122.3(4) yes . . .
C8 C9 C10 121.3(5) yes . . .
C1 C10 C5 115.3(5) yes . . .
C1 C10 C9 130.5(5) yes . . .
C5 C10 C9 114.1(5) yes . . .
C4 C11 C12 104.9(5) yes . . .
C6 C12 C11 105.3(5) yes . . .
Te1 C13 C14 120.5(4) yes . . .
Te1 C13 C18 120.1(4) yes . . .
C14 C13 C18 119.3(4) yes . . .
C13 C14 C15 118.6(4) yes . . .
C13 C14 C19 123.3(4) yes . . .
C15 C14 C19 118.1(4) yes . . .
C14 C15 C16 122.9(5) yes . . .
C15 C16 C17 117.2(5) yes . . .
C15 C16 C22 118.9(5) yes . . .
C17 C16 C22 123.9(5) yes . . .
C16 C17 C18 122.2(5) yes . . .
C13 C18 C17 119.8(5) yes . . .
C13 C18 C25 122.2(4) yes . . .
C17 C18 C25 118.0(4) yes . . .
C14 C19 C20 113.0(4) yes . . .
C14 C19 C21 110.0(5) yes . . .
C20 C19 C21 109.9(4) yes . . .
C16 C22 C23 110.7(5) yes . . .
C16 C22 C24 113.8(5) yes . . .
C23 C22 C24 110.7(4) yes . . .
C18 C25 C26 109.9(5) yes . . .
C18 C25 C27 113.4(4) yes . . .
C26 C25 C27 111.0(4) yes . . .
Se2 C28 C29 116.0(3) yes . . .
Se2 C28 C33 123.9(5) yes . . .
C29 C28 C33 120.0(5) yes . . .
C28 C29 C30 119.6(5) yes . . .
C29 C30 C31 120.8(7) yes . . .
C30 C31 C32 119.3(6) yes . . .
C31 C32 C33 121.0(5) yes . . .
C28 C33 C32 119.2(6) yes . . .
C1 C2 H2 118.125 no . . .
C3 C2 H2 118.115 no . . .
C2 C3 H3 120.447 no . . .
C4 C3 H3 120.457 no . . .
C6 C7 H7 120.777 no . . .
C8 C7 H7 120.775 no . . .
C7 C8 H8 118.819 no . . .
C9 C8 H8 118.812 no . . .
C4 C11 H11A 110.762 no . . .
C4 C11 H11B 110.754 no . . .
C12 C11 H11A 110.753 no . . .
C12 C11 H11B 110.757 no . . .
H11A C11 H11B 108.841 no . . .
C6 C12 H12A 110.691 no . . .
C6 C12 H12B 110.691 no . . .
C11 C12 H12A 110.686 no . . .
C11 C12 H12B 110.690 no . . .
H12A C12 H12B 108.799 no . . .
C14 C15 H15 118.553 no . . .
C16 C15 H15 118.558 no . . .
C16 C17 H17 118.891 no . . .
C18 C17 H17 118.894 no . . .
C14 C19 H19 107.912 no . . .
C20 C19 H19 107.911 no . . .
C21 C19 H19 107.914 no . . .
C19 C20 H20A 109.469 no . . .
C19 C20 H20B 109.474 no . . .
C19 C20 H20C 109.471 no . . .
H20A C20 H20B 109.468 no . . .
H20A C20 H20C 109.469 no . . .
H20B C20 H20C 109.475 no . . .
C19 C21 H21A 109.478 no . . .
C19 C21 H21B 109.470 no . . .
C19 C21 H21C 109.473 no . . .
H21A C21 H21B 109.464 no . . .
H21A C21 H21C 109.471 no . . .
H21B C21 H21C 109.472 no . . .
C16 C22 H22 107.102 no . . .
C23 C22 H22 107.092 no . . .
C24 C22 H22 107.095 no . . .
C22 C23 H23A 109.479 no . . .
C22 C23 H23B 109.475 no . . .
C22 C23 H23C 109.476 no . . .
H23A C23 H23B 109.470 no . . .
H23A C23 H23C 109.461 no . . .
H23B C23 H23C 109.466 no . . .
C22 C24 H24A 109.464 no . . .
C22 C24 H24B 109.476 no . . .
C22 C24 H24C 109.474 no . . .
H24A C24 H24B 109.469 no . . .
H24A C24 H24C 109.469 no . . .
H24B C24 H24C 109.474 no . . .
C18 C25 H25 107.415 no . . .
C26 C25 H25 107.405 no . . .
C27 C25 H25 107.405 no . . .
C25 C26 H26A 109.473 no . . .
C25 C26 H26B 109.478 no . . .
C25 C26 H26C 109.469 no . . .
H26A C26 H26B 109.478 no . . .
H26A C26 H26C 109.461 no . . .
H26B C26 H26C 109.468 no . . .
C25 C27 H27A 109.468 no . . .
C25 C27 H27B 109.475 no . . .
C25 C27 H27C 109.470 no . . .
H27A C27 H27B 109.471 no . . .
H27A C27 H27C 109.473 no . . .
H27B C27 H27C 109.470 no . . .
C28 C29 H29 120.181 no . . .
C30 C29 H29 120.193 no . . .
C29 C30 H30 119.580 no . . .
C31 C30 H30 119.573 no . . .
C30 C31 H31 120.374 no . . .
C32 C31 H31 120.363 no . . .
C31 C32 H32 119.512 no . . .
C33 C32 H32 119.504 no . . .
C28 C33 H33 120.394 no . . .
C32 C33 H33 120.388 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 106.7(3) no . . . .
C1 Te1 C13 C18 -77.2(4) no . . . .
C13 Te1 C1 C2 -0.2(3) no . . . .
C13 Te1 C1 C10 -177.7(3) no . . . .
C9 Se2 C28 C29 -160.8(3) no . . . .
C9 Se2 C28 C33 22.9(4) no . . . .
C28 Se2 C9 C8 -83.8(3) no . . . .
C28 Se2 C9 C10 99.0(3) no . . . .
Te1 C1 C2 C3 -178.3(3) no . . . .
Te1 C1 C10 C5 176.8(3) no . . . .
Te1 C1 C10 C9 -3.6(6) no . . . .
C2 C1 C10 C5 -0.7(6) no . . . .
C2 C1 C10 C9 178.9(4) no . . . .
C10 C1 C2 C3 -0.6(6) no . . . .
C1 C2 C3 C4 1.1(7) no . . . .
C2 C3 C4 C5 -0.1(6) no . . . .
C2 C3 C4 C11 -179.7(4) no . . . .
C3 C4 C5 C6 179.2(4) no . . . .
C3 C4 C5 C10 -1.3(6) no . . . .
C3 C4 C11 C12 -176.0(5) no . . . .
C5 C4 C11 C12 4.4(5) no . . . .
C11 C4 C5 C6 -1.1(5) no . . . .
C11 C4 C5 C10 178.4(4) no . . . .
C4 C5 C6 C7 177.4(4) no . . . .
C4 C5 C6 C12 -2.8(5) no . . . .
C4 C5 C10 C1 1.7(6) no . . . .
C4 C5 C10 C9 -178.0(4) no . . . .
C6 C5 C10 C1 -178.9(4) no . . . .
C6 C5 C10 C9 1.5(6) no . . . .
C10 C5 C6 C7 -2.2(7) no . . . .
C10 C5 C6 C12 177.7(4) no . . . .
C5 C6 C7 C8 1.0(7) no . . . .
C5 C6 C12 C11 5.4(5) no . . . .
C7 C6 C12 C11 -174.8(5) no . . . .
C12 C6 C7 C8 -178.9(4) no . . . .
C6 C7 C8 C9 0.7(7) no . . . .
C7 C8 C9 Se2 -178.6(4) no . . . .
C7 C8 C9 C10 -1.4(7) no . . . .
Se2 C9 C10 C1 -2.3(6) no . . . .
Se2 C9 C10 C5 177.3(3) no . . . .
C8 C9 C10 C1 -179.3(4) no . . . .
C8 C9 C10 C5 0.3(6) no . . . .
C4 C11 C12 C6 -5.8(5) no . . . .
Te1 C13 C14 C15 175.1(3) no . . . .
Te1 C13 C14 C19 -7.4(6) no . . . .
Te1 C13 C18 C17 -174.6(3) no . . . .
Te1 C13 C18 C25 2.8(6) no . . . .
C14 C13 C18 C17 1.5(7) no . . . .
C14 C13 C18 C25 178.8(4) no . . . .
C18 C13 C14 C15 -0.9(7) no . . . .
C18 C13 C14 C19 176.5(4) no . . . .
C13 C14 C15 C16 0.1(7) no . . . .
C13 C14 C19 C20 130.8(5) no . . . .
C13 C14 C19 C21 -106.0(5) no . . . .
C15 C14 C19 C20 -51.8(6) no . . . .
C15 C14 C19 C21 71.4(6) no . . . .
C19 C14 C15 C16 -177.5(4) no . . . .
C14 C15 C16 C17 0.2(7) no . . . .
C14 C15 C16 C22 -178.8(4) no . . . .
C15 C16 C17 C18 0.4(7) no . . . .
C15 C16 C22 C23 68.5(5) no . . . .
C15 C16 C22 C24 -166.0(4) no . . . .
C17 C16 C22 C23 -110.4(6) no . . . .
C17 C16 C22 C24 15.1(7) no . . . .
C22 C16 C17 C18 179.3(4) no . . . .
C16 C17 C18 C13 -1.2(7) no . . . .
C16 C17 C18 C25 -178.7(4) no . . . .
C13 C18 C25 C26 -98.5(5) no . . . .
C13 C18 C25 C27 136.6(5) no . . . .
C17 C18 C25 C26 78.9(6) no . . . .
C17 C18 C25 C27 -46.0(6) no . . . .
Se2 C28 C29 C30 -176.3(3) no . . . .
Se2 C28 C33 C32 177.2(3) no . . . .
C29 C28 C33 C32 1.0(7) no . . . .
C33 C28 C29 C30 0.1(7) no . . . .
C28 C29 C30 C31 -1.1(7) no . . . .
C29 C30 C31 C32 0.9(8) no . . . .
C30 C31 C32 C33 0.2(8) no . . . .
C31 C32 C33 C28 -1.2(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se2 3.2098(6) no . .
Te1 C19 3.412(5) no . .
Te1 C25 3.355(5) no . .
Se2 C1 3.427(5) no . .
C1 C4 2.837(8) no . .
C2 C5 2.713(7) no . .
C2 C13 3.134(8) no . .
C2 C18 3.462(7) no . .
C2 C25 3.581(6) no . .
C3 C6 3.591(8) no . .
C3 C10 2.860(7) no . .
C4 C7 3.596(7) no . .
C5 C8 2.727(7) no . .
C6 C9 2.800(8) no . .
C7 C10 2.878(8) no . .
C8 C33 3.478(9) no . .
C9 C33 3.214(8) no . .
C13 C16 2.819(7) no . .
C13 C21 3.522(6) no . .
C13 C26 3.436(6) no . .
C14 C17 2.784(7) no . .
C15 C18 2.765(7) no . .
C15 C20 3.007(8) no . .
C15 C21 3.118(6) no . .
C15 C23 3.114(7) no . .
C17 C23 3.534(8) no . .
C17 C24 2.932(7) no . .
C17 C26 3.190(7) no . .
C17 C27 2.982(9) no . .
C28 C31 2.766(8) no . .
C29 C32 2.755(7) no . .
C30 C33 2.761(10) no . .
Se2 C6 3.350(5) no . 3_667
Se2 C7 3.513(6) no . 3_667
C6 Se2 3.350(5) no . 3_667
C7 Se2 3.513(6) no . 3_667
C7 C9 3.590(6) no . 3_667
C8 C9 3.436(7) no . 3_667
C8 C10 3.436(6) no . 3_667
C9 C7 3.590(6) no . 3_667
C9 C8 3.436(7) no . 3_667
C9 C9 3.589(7) no . 3_667
C10 C8 3.436(6) no . 3_667
C30 C31 3.489(7) no . 3_767
C31 C30 3.489(7) no . 3_767
C31 C31 3.374(8) no . 3_767
Te1 H2 3.0014 no . .
Te1 H19 2.7533 no . .
Te1 H25 2.7306 no . .
Te1 H26C 3.5513 no . .
Se2 H8 2.8306 no . .
Se2 H29 2.8606 no . .
Se2 H33 3.0430 no . .
C1 H3 3.3069 no . .
C1 H25 2.9456 no . .
C2 H21A 3.5983 no . .
C2 H25 3.0165 no . .
C2 H27C 3.3085 no . .
C3 H11A 2.9639 no . .
C3 H11B 2.9250 no . .
C4 H2 3.2288 no . .
C4 H12A 3.0452 no . .
C4 H12B 3.1217 no . .
C5 H3 3.2458 no . .
C5 H7 3.2589 no . .
C5 H11A 3.0157 no . .
C5 H11B 3.0695 no . .
C5 H12A 3.0072 no . .
C5 H12B 3.0731 no . .
C6 H8 3.2325 no . .
C6 H11A 3.0498 no . .
C6 H11B 3.1262 no . .
C7 H12A 2.9560 no . .
C7 H12B 2.9053 no . .
C8 H33 2.7728 no . .
C9 H7 3.3001 no . .
C9 H33 2.7654 no . .
C10 H2 3.2814 no . .
C10 H8 3.2951 no . .
C11 H3 2.8741 no . .
C12 H7 2.8626 no . .
C13 H2 2.4601 no . .
C13 H15 3.2624 no . .
C13 H17 3.2619 no . .
C13 H19 2.6352 no . .
C13 H21A 3.3672 no . .
C13 H25 2.6192 no . .
C13 H26C 3.2161 no . .
C14 H2 3.2221 no . .
C14 H20A 2.7430 no . .
C14 H20B 2.7456 no . .
C14 H20C 3.3812 no . .
C14 H21A 2.6863 no . .
C14 H21B 2.6928 no . .
C14 H21C 3.3493 no . .
C15 H17 3.2380 no . .
C15 H19 3.2969 no . .
C15 H20A 2.7268 no . .
C15 H20B 3.2443 no . .
C15 H21A 3.4249 no . .
C15 H21B 2.8433 no . .
C15 H22 2.6496 no . .
C15 H23A 3.4178 no . .
C15 H23B 2.8301 no . .
C16 H23A 2.6921 no . .
C16 H23B 2.6888 no . .
C16 H23C 3.3425 no . .
C16 H24A 3.3710 no . .
C16 H24B 2.7082 no . .
C16 H24C 2.7812 no . .
C17 H2 3.5634 no . .
C17 H15 3.2346 no . .
C17 H22 3.2296 no . .
C17 H23A 3.4130 no . .
C17 H24B 2.8687 no . .
C17 H24C 2.8302 no . .
C17 H25 3.2915 no . .
C17 H26A 2.9735 no . .
C17 H26C 3.4544 no . .
C17 H27B 2.7474 no . .
C17 H27C 3.1365 no . .
C18 H2 2.6893 no . .
C18 H26A 2.7336 no . .
C18 H26B 3.3497 no . .
C18 H26C 2.6426 no . .
C18 H27A 3.3972 no . .
C18 H27B 2.7905 no . .
C18 H27C 2.7344 no . .
C19 H15 2.6070 no . .
C20 H15 2.7433 no . .
C20 H21A 3.3408 no . .
C20 H21B 2.7183 no . .
C20 H21C 2.6492 no . .
C21 H15 3.0193 no . .
C21 H20A 2.7089 no . .
C21 H20B 3.3418 no . .
C21 H20C 2.6569 no . .
C22 H15 2.6311 no . .
C22 H17 2.7262 no . .
C23 H15 2.9969 no . .
C23 H24A 2.6878 no . .
C23 H24B 3.3436 no . .
C23 H24C 2.6911 no . .
C24 H17 2.5788 no . .
C24 H23A 2.7434 no . .
C24 H23B 3.3397 no . .
C24 H23C 2.6412 no . .
C25 H2 3.0879 no . .
C25 H17 2.6177 no . .
C26 H17 3.1350 no . .
C26 H27A 2.7001 no . .
C26 H27B 2.7060 no . .
C26 H27C 3.3513 no . .
C27 H2 3.4569 no . .
C27 H17 2.6919 no . .
C27 H26A 2.7023 no . .
C27 H26B 2.6989 no . .
C27 H26C 3.3534 no . .
C28 H8 3.5109 no . .
C28 H30 3.2445 no . .
C28 H32 3.2440 no . .
C29 H31 3.2496 no . .
C29 H33 3.2632 no . .
C30 H32 3.2339 no . .
C31 H29 3.2494 no . .
C31 H33 3.2561 no . .
C32 H30 3.2338 no . .
C33 H8 3.3831 no . .
C33 H29 3.2612 no . .
C33 H31 3.2568 no . .
H2 H3 2.3370 no . .
H2 H21A 3.2599 no . .
H2 H25 2.7623 no . .
H2 H27C 2.8675 no . .
H3 H11A 3.0381 no . .
H3 H11B 2.9635 no . .
H7 H8 2.3606 no . .
H7 H12A 3.0361 no . .
H7 H12B 2.9332 no . .
H8 H33 2.7523 no . .
H11A H12A 2.7818 no . .
H11A H12B 2.2386 no . .
H11B H12A 2.2386 no . .
H11B H12B 2.7283 no . .
H15 H19 3.5480 no . .
H15 H20A 2.1841 no . .
H15 H20B 3.1271 no . .
H15 H20C 3.5874 no . .
H15 H21A 3.5322 no . .
H15 H21B 2.5254 no . .
H15 H22 2.5078 no . .
H15 H23A 3.4980 no . .
H15 H23B 2.4825 no . .
H17 H22 3.4821 no . .
H17 H23A 3.4925 no . .
H17 H24A 3.5472 no . .
H17 H24B 2.4634 no . .
H17 H24C 2.2719 no . .
H17 H25 3.5424 no . .
H17 H26A 2.7029 no . .
H17 H27A 3.5821 no . .
H17 H27B 2.1690 no . .
H17 H27C 2.9722 no . .
H19 H20A 2.8587 no . .
H19 H20B 2.3474 no . .
H19 H20C 2.3577 no . .
H19 H21A 2.3430 no . .
H19 H21B 2.8601 no . .
H19 H21C 2.3663 no . .
H20A H21B 2.5660 no . .
H20A H21C 2.9556 no . .
H20B H21C 3.5382 no . .
H20C H21A 3.5387 no . .
H20C H21B 2.9810 no . .
H20C H21C 2.4358 no . .
H22 H23A 2.8498 no . .
H22 H23B 2.3208 no . .
H22 H23C 2.3594 no . .
H22 H24A 2.3156 no . .
H22 H24B 2.3541 no . .
H22 H24C 2.8455 no . .
H23A H24A 3.0517 no . .
H23A H24C 2.5719 no . .
H23B H24A 3.5505 no . .
H23C H24A 2.4584 no . .
H23C H24B 3.5450 no . .
H23C H24C 2.9035 no . .
H25 H26A 2.8491 no . .
H25 H26B 2.3249 no . .
H25 H26C 2.3547 no . .
H25 H27A 2.3358 no . .
H25 H27B 2.8572 no . .
H25 H27C 2.3635 no . .
H26A H27A 2.9881 no . .
H26A H27B 2.5307 no . .
H26A H27C 3.5928 no . .
H26B H27A 2.5207 no . .
H26B H27B 2.9919 no . .
H26B H27C 3.5875 no . .
H26C H27A 3.5910 no . .
H26C H27B 3.5970 no . .
H29 H30 2.3191 no . .
H30 H31 2.3283 no . .
H31 H32 2.3237 no . .
H32 H33 2.3303 no . .
Te1 H23B 3.3960 no . 2_646
Se2 H12B 3.1607 no . 3_667
Se2 H24A 3.0116 no . 1_545
C1 H26B 2.8472 no . 4_565
C2 H26B 2.8993 no . 4_565
C3 H7 3.3306 no . 2_657
C3 H24B 3.5126 no . 3_677
C3 H24C 3.3097 no . 3_677
C3 H26B 3.0783 no . 4_565
C4 H24C 3.3756 no . 3_677
C4 H26B 3.1370 no . 4_565
C4 H27A 3.0000 no . 4_565
C5 H8 3.5611 no . 3_667
C5 H26B 3.0170 no . 4_565
C5 H27A 3.1732 no . 4_565
C6 H27A 3.2386 no . 4_565
C6 H27B 3.5880 no . 4_565
C7 H3 3.2012 no . 2_647
C8 H3 3.5724 no . 2_647
C10 H8 3.3502 no . 3_667
C10 H26A 3.4172 no . 4_565
C10 H26B 2.9293 no . 4_565
C11 H20C 3.3383 no . 4_465
C11 H22 3.0434 no . 2_647
C11 H24C 3.4044 no . 3_677
C11 H27A 2.9748 no . 4_565
C12 H21B 3.2709 no . 2_647
C12 H22 3.4051 no . 2_647
C12 H27A 3.0462 no . 4_565
C13 H30 3.1250 no . 2_656
C14 H12A 3.5118 no . 2_657
C14 H29 3.2838 no . 2_656
C14 H30 3.4531 no . 2_656
C15 H12A 3.0324 no . 2_657
C15 H12B 3.4049 no . 2_657
C15 H29 2.9888 no . 2_656
C15 H30 3.5374 no . 2_656
C16 H12A 3.0334 no . 2_657
C16 H29 3.3773 no . 2_656
C16 H30 3.3627 no . 2_656
C17 H12A 3.4911 no . 2_657
C17 H27C 3.4363 no . 3_677
C17 H30 3.0231 no . 2_656
C18 H30 2.9127 no . 2_656
C19 H31 3.1417 no . 3_767
C20 H11A 3.1032 no . 4_564
C20 H12B 3.3253 no . 4_564
C20 H15 3.3789 no . 3_777
C20 H21B 3.5573 no . 3_777
C20 H23A 3.5174 no . 2_646
C20 H23C 3.3848 no . 2_646
C20 H29 3.3124 no . 2_656
C20 H31 3.5509 no . 3_767
C20 H32 3.4492 no . 3_767
C21 H12B 3.1879 no . 2_657
C21 H20A 3.5398 no . 3_777
C21 H23B 3.2684 no . 3_777
C21 H26C 3.0496 no . 4_565
C21 H31 3.3159 no . 3_767
C22 H11B 3.1425 no . 2_657
C22 H12A 3.5337 no . 2_657
C23 H19 3.5313 no . 2_656
C23 H20B 3.1684 no . 2_656
C23 H21C 3.2839 no . 3_777
C23 H29 3.2860 no . 2_656
C23 H32 3.4354 no . 4_464
C24 H8 3.3918 no . 1_565
C24 H11A 3.3581 no . 3_677
C24 H11B 3.2464 no . 2_657
C24 H32 3.5749 no . 4_464
C25 H30 3.5562 no . 2_656
C26 H21A 3.1479 no . 4_464
C26 H30 3.0091 no . 2_656
C26 H31 3.5691 no . 2_656
C27 H11B 3.5219 no . 4_464
C27 H12A 3.2574 no . 4_464
C27 H24B 3.2734 no . 3_677
C27 H27C 3.1105 no . 3_677
C28 H23C 3.4363 no . 1_545
C28 H24A 2.9636 no . 1_545
C29 H20B 3.1953 no . 2_646
C29 H23A 3.3999 no . 2_646
C29 H23B 3.5713 no . 2_646
C29 H23C 3.0940 no . 1_545
C29 H24A 3.5897 no . 1_545
C29 H31 3.5728 no . 3_767
C30 H21C 3.5598 no . 3_767
C30 H23C 3.1960 no . 1_545
C30 H26C 3.1451 no . 2_646
C30 H31 3.4493 no . 3_767
C31 H19 3.2031 no . 3_767
C31 H20C 3.2364 no . 3_767
C31 H21C 3.1498 no . 3_767
C31 H26C 3.3364 no . 2_646
C31 H31 3.5264 no . 3_767
C32 H11A 3.5575 no . 2_647
C32 H20C 3.0635 no . 3_767
C32 H23A 3.3350 no . 4_565
C32 H26A 3.5421 no . 4_565
C32 H30 3.4869 no . 3_767
C33 H24A 3.2648 no . 1_545
C33 H26A 3.1124 no . 4_565
H2 H7 3.5274 no . 2_657
H2 H12A 3.3916 no . 2_657
H2 H26B 3.4020 no . 4_565
H2 H27B 3.5211 no . 3_677
H3 C7 3.2012 no . 2_657
H3 C8 3.5724 no . 2_657
H3 H7 2.9607 no . 2_657
H3 H8 3.5964 no . 2_657
H3 H17 3.3632 no . 3_677
H3 H24B 3.5082 no . 3_677
H3 H24C 3.0962 no . 3_677
H3 H27B 3.0028 no . 3_677
H3 H33 3.1625 no . 2_657
H7 C3 3.3306 no . 2_647
H7 H2 3.5274 no . 2_647
H7 H3 2.9607 no . 2_647
H7 H21A 3.0391 no . 2_647
H7 H25 3.0145 no . 3_667
H7 H26B 3.3525 no . 3_667
H8 C5 3.5611 no . 3_667
H8 C10 3.3502 no . 3_667
H8 C24 3.3918 no . 1_545
H8 H3 3.5964 no . 2_647
H8 H11B 3.5071 no . 2_647
H8 H24A 2.8789 no . 1_545
H8 H24B 3.0040 no . 1_545
H8 H25 3.5384 no . 3_667
H11A C20 3.1032 no . 4_465
H11A C24 3.3581 no . 3_677
H11A C32 3.5575 no . 2_657
H11A H20A 3.3268 no . 4_465
H11A H20B 2.9361 no . 4_465
H11A H20C 2.5770 no . 4_465
H11A H22 3.0844 no . 2_647
H11A H24A 3.2063 no . 3_677
H11A H24C 2.6595 no . 3_677
H11A H32 3.0214 no . 2_657
H11A H33 3.5383 no . 2_657
H11B C22 3.1425 no . 2_647
H11B C24 3.2464 no . 2_647
H11B C27 3.5219 no . 4_565
H11B H8 3.5071 no . 2_657
H11B H20C 3.4885 no . 4_465
H11B H22 2.4145 no . 2_647
H11B H24A 3.3629 no . 2_647
H11B H24B 2.7659 no . 2_647
H11B H27A 2.5767 no . 4_565
H11B H33 3.2676 no . 2_657
H12A C14 3.5118 no . 2_647
H12A C15 3.0324 no . 2_647
H12A C16 3.0334 no . 2_647
H12A C17 3.4911 no . 2_647
H12A C22 3.5337 no . 2_647
H12A C27 3.2574 no . 4_565
H12A H2 3.3916 no . 2_647
H12A H15 3.2555 no . 2_647
H12A H21A 3.4606 no . 2_647
H12A H21B 3.2851 no . 2_647
H12A H22 3.0969 no . 2_647
H12A H24B 3.5667 no . 2_647
H12A H27A 2.6241 no . 4_565
H12A H27B 3.1639 no . 4_565
H12A H27C 3.5228 no . 4_565
H12B Se2 3.1607 no . 3_667
H12B C15 3.4049 no . 2_647
H12B C20 3.3253 no . 4_465
H12B C21 3.1879 no . 2_647
H12B H15 3.2003 no . 2_647
H12B H20A 2.8698 no . 4_465
H12B H20B 3.3309 no . 4_465
H12B H20C 3.2360 no . 4_465
H12B H21A 3.0952 no . 2_647
H12B H21B 2.4400 no . 2_647
H12B H22 3.5135 no . 2_647
H15 C20 3.3789 no . 3_777
H15 H12A 3.2555 no . 2_657
H15 H12B 3.2003 no . 2_657
H15 H20A 2.7458 no . 3_777
H15 H20C 3.1662 no . 3_777
H15 H21B 3.1437 no . 3_777
H15 H21C 3.4696 no . 3_777
H15 H29 3.0832 no . 2_656
H17 H3 3.3632 no . 3_677
H17 H27C 3.0295 no . 3_677
H17 H30 3.4196 no . 2_656
H17 H32 3.3615 no . 4_464
H19 C23 3.5313 no . 2_646
H19 C31 3.2031 no . 3_767
H19 H23A 2.9883 no . 2_646
H19 H23C 3.2760 no . 2_646
H19 H26C 3.4868 no . 4_565
H19 H31 2.4176 no . 3_767
H19 H32 3.4814 no . 3_767
H20A C21 3.5398 no . 3_777
H20A H11A 3.3268 no . 4_564
H20A H12B 2.8698 no . 4_564
H20A H15 2.7458 no . 3_777
H20A H20A 3.0757 no . 3_777
H20A H21B 2.6127 no . 3_777
H20A H29 3.1722 no . 2_656
H20B C23 3.1684 no . 2_646
H20B C29 3.1953 no . 2_656
H20B H11A 2.9361 no . 4_564
H20B H12B 3.3309 no . 4_564
H20B H23A 2.9465 no . 2_646
H20B H23C 2.5363 no . 2_646
H20B H24A 3.2319 no . 2_646
H20B H24C 3.4112 no . 2_646
H20B H29 2.7006 no . 2_656
H20B H32 3.3950 no . 3_767
H20C C11 3.3383 no . 4_564
H20C C31 3.2364 no . 3_767
H20C C32 3.0635 no . 3_767
H20C H11A 2.5770 no . 4_564
H20C H11B 3.4885 no . 4_564
H20C H12B 3.2360 no . 4_564
H20C H15 3.1662 no . 3_777
H20C H22 2.8652 no . 3_777
H20C H23A 3.5181 no . 2_646
H20C H23B 3.5355 no . 3_777
H20C H31 3.0780 no . 3_767
H20C H32 2.7583 no . 3_767
H21A C26 3.1479 no . 4_565
H21A H7 3.0391 no . 2_657
H21A H12A 3.4606 no . 2_657
H21A H12B 3.0952 no . 2_657
H21A H26B 2.9535 no . 4_565
H21A H26C 2.4885 no . 4_565
H21A H31 3.4961 no . 3_767
H21B C12 3.2709 no . 2_657
H21B C20 3.5573 no . 3_777
H21B H12A 3.2851 no . 2_657
H21B H12B 2.4400 no . 2_657
H21B H15 3.1437 no . 3_777
H21B H20A 2.6127 no . 3_777
H21B H23B 3.1439 no . 3_777
H21C C23 3.2839 no . 3_777
H21C C30 3.5598 no . 3_767
H21C C31 3.1498 no . 3_767
H21C H15 3.4696 no . 3_777
H21C H23B 2.5341 no . 3_777
H21C H23C 3.2368 no . 3_777
H21C H26C 2.7783 no . 4_565
H21C H30 3.5348 no . 3_767
H21C H31 2.8214 no . 3_767
H22 C11 3.0434 no . 2_657
H22 C12 3.4051 no . 2_657
H22 H11A 3.0844 no . 2_657
H22 H11B 2.4145 no . 2_657
H22 H12A 3.0969 no . 2_657
H22 H12B 3.5135 no . 2_657
H22 H20C 2.8652 no . 3_777
H23A C20 3.5174 no . 2_656
H23A C29 3.3999 no . 2_656
H23A C32 3.3350 no . 4_464
H23A H19 2.9883 no . 2_656
H23A H20B 2.9465 no . 2_656
H23A H20C 3.5181 no . 2_656
H23A H29 2.9582 no . 2_656
H23A H30 3.5357 no . 2_656
H23A H31 3.2214 no . 4_464
H23A H32 2.5525 no . 4_464
H23B Te1 3.3960 no . 2_656
H23B C21 3.2684 no . 3_777
H23B C29 3.5713 no . 2_656
H23B H20C 3.5355 no . 3_777
H23B H21B 3.1439 no . 3_777
H23B H21C 2.5341 no . 3_777
H23B H29 2.7998 no . 2_656
H23C C20 3.3848 no . 2_656
H23C C28 3.4363 no . 1_565
H23C C29 3.0940 no . 1_565
H23C C30 3.1960 no . 1_565
H23C H19 3.2760 no . 2_656
H23C H20B 2.5363 no . 2_656
H23C H21C 3.2368 no . 3_777
H23C H29 3.3350 no . 1_565
H23C H30 3.4782 no . 1_565
H24A Se2 3.0116 no . 1_565
H24A C28 2.9636 no . 1_565
H24A C29 3.5897 no . 1_565
H24A C33 3.2648 no . 1_565
H24A H8 2.8789 no . 1_565
H24A H11A 3.2063 no . 3_677
H24A H11B 3.3629 no . 2_657
H24A H20B 3.2319 no . 2_656
H24A H33 3.3660 no . 1_565
H24B C3 3.5126 no . 3_677
H24B C27 3.2734 no . 3_677
H24B H3 3.5082 no . 3_677
H24B H8 3.0040 no . 1_565
H24B H11B 2.7659 no . 2_657
H24B H12A 3.5667 no . 2_657
H24B H27A 2.9031 no . 3_677
H24B H27C 2.7533 no . 3_677
H24C C3 3.3097 no . 3_677
H24C C4 3.3756 no . 3_677
H24C C11 3.4044 no . 3_677
H24C H3 3.0962 no . 3_677
H24C H11A 2.6595 no . 3_677
H24C H20B 3.4112 no . 2_656
H24C H32 2.7121 no . 4_464
H25 H7 3.0145 no . 3_667
H25 H8 3.5384 no . 3_667
H26A C10 3.4172 no . 4_464
H26A C32 3.5421 no . 4_464
H26A C33 3.1124 no . 4_464
H26A H30 2.8457 no . 2_656
H26A H31 3.4362 no . 2_656
H26A H32 3.5572 no . 4_464
H26A H33 2.8219 no . 4_464
H26B C1 2.8472 no . 4_464
H26B C2 2.8993 no . 4_464
H26B C3 3.0783 no . 4_464
H26B C4 3.1370 no . 4_464
H26B C5 3.0170 no . 4_464
H26B C10 2.9293 no . 4_464
H26B H2 3.4020 no . 4_464
H26B H7 3.3525 no . 3_667
H26B H21A 2.9535 no . 4_464
H26C C21 3.0496 no . 4_464
H26C C30 3.1451 no . 2_656
H26C C31 3.3364 no . 2_656
H26C H19 3.4868 no . 4_464
H26C H21A 2.4885 no . 4_464
H26C H21C 2.7783 no . 4_464
H26C H30 2.4505 no . 2_656
H26C H31 2.8595 no . 2_656
H27A C4 3.0000 no . 4_464
H27A C5 3.1732 no . 4_464
H27A C6 3.2386 no . 4_464
H27A C11 2.9748 no . 4_464
H27A C12 3.0462 no . 4_464
H27A H11B 2.5767 no . 4_464
H27A H12A 2.6241 no . 4_464
H27A H24B 2.9031 no . 3_677
H27B C6 3.5880 no . 4_464
H27B H2 3.5211 no . 3_677
H27B H3 3.0028 no . 3_677
H27B H12A 3.1639 no . 4_464
H27B H27C 2.7529 no . 3_677
H27C C17 3.4363 no . 3_677
H27C C27 3.1105 no . 3_677
H27C H12A 3.5228 no . 4_464
H27C H17 3.0295 no . 3_677
H27C H24B 2.7533 no . 3_677
H27C H27B 2.7529 no . 3_677
H27C H27C 2.5863 no . 3_677
H29 C14 3.2838 no . 2_646
H29 C15 2.9888 no . 2_646
H29 C16 3.3773 no . 2_646
H29 C20 3.3124 no . 2_646
H29 C23 3.2860 no . 2_646
H29 H15 3.0832 no . 2_646
H29 H20A 3.1722 no . 2_646
H29 H20B 2.7006 no . 2_646
H29 H23A 2.9582 no . 2_646
H29 H23B 2.7998 no . 2_646
H29 H23C 3.3350 no . 1_545
H30 C13 3.1250 no . 2_646
H30 C14 3.4531 no . 2_646
H30 C15 3.5374 no . 2_646
H30 C16 3.3627 no . 2_646
H30 C17 3.0231 no . 2_646
H30 C18 2.9127 no . 2_646
H30 C25 3.5562 no . 2_646
H30 C26 3.0091 no . 2_646
H30 C32 3.4869 no . 3_767
H30 H17 3.4196 no . 2_646
H30 H21C 3.5348 no . 3_767
H30 H23A 3.5357 no . 2_646
H30 H23C 3.4782 no . 1_545
H30 H26A 2.8457 no . 2_646
H30 H26C 2.4505 no . 2_646
H30 H32 3.4025 no . 3_767
H31 C19 3.1417 no . 3_767
H31 C20 3.5509 no . 3_767
H31 C21 3.3159 no . 3_767
H31 C26 3.5691 no . 2_646
H31 C29 3.5728 no . 3_767
H31 C30 3.4493 no . 3_767
H31 C31 3.5264 no . 3_767
H31 H19 2.4176 no . 3_767
H31 H20C 3.0780 no . 3_767
H31 H21A 3.4961 no . 3_767
H31 H21C 2.8214 no . 3_767
H31 H23A 3.2214 no . 4_565
H31 H26A 3.4362 no . 2_646
H31 H26C 2.8595 no . 2_646
H32 C20 3.4492 no . 3_767
H32 C23 3.4354 no . 4_565
H32 C24 3.5749 no . 4_565
H32 H11A 3.0214 no . 2_647
H32 H17 3.3615 no . 4_565
H32 H19 3.4814 no . 3_767
H32 H20B 3.3950 no . 3_767
H32 H20C 2.7583 no . 3_767
H32 H23A 2.5525 no . 4_565
H32 H24C 2.7121 no . 4_565
H32 H26A 3.5572 no . 4_565
H32 H30 3.4025 no . 3_767
H33 H3 3.1625 no . 2_647
H33 H11A 3.5383 no . 2_647
H33 H11B 3.2676 no . 2_647
H33 H24A 3.3660 no . 1_545
H33 H26A 2.8219 no . 4_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985656'
#######################################################################
#
#                 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_mws17-fs

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H20 Se Te'
_chemical_formula_moiety         'C28 H20 Se Te'
_chemical_formula_weight         563.03
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   29.375(3)
_cell_length_b                   7.6824(8)
_cell_length_c                   19.0439(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.737(7)
_cell_angle_gamma                90.0000
_cell_volume                     4276.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13351
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.36
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192.00
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  0.911

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.286
_diffrn_reflns_number            15814
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3763
_reflns_number_gt                3369
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0539
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3763
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0066P)²+15.4474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.10251(2) 1.17482(3) 0.07571(2) 0.02324(7) Uani 1.0 8 d . . .
Se1 Se 0.17646(2) 1.12808(4) 0.21377(2) 0.03055(10) Uani 1.0 8 d . . .
C1 C 0.16479(10) 1.1217(4) 0.03127(16) 0.0200(7) Uani 1.0 8 d . . .
C2 C 0.16365(10) 1.1325(4) -0.04118(16) 0.0228(7) Uani 1.0 8 d . . .
C3 C 0.20052(11) 1.0837(5) -0.07908(18) 0.0260(8) Uani 1.0 8 d . . .
C4 C 0.23930(10) 1.0230(4) -0.04245(18) 0.0246(8) Uani 1.0 8 d . . .
C5 C 0.24200(10) 1.0172(4) 0.03148(17) 0.0236(7) Uani 1.0 8 d . . .
C6 C 0.28536(11) 0.9566(5) 0.0606(2) 0.0318(9) Uani 1.0 8 d . . .
C7 C 0.29460(12) 0.9488(5) 0.1317(2) 0.0397(10) Uani 1.0 8 d . . .
C8 C 0.26043(12) 1.0003(5) 0.1741(2) 0.0372(9) Uani 1.0 8 d . . .
C9 C 0.21734(11) 1.0569(5) 0.14660(17) 0.0271(8) Uani 1.0 8 d . . .
C10 C 0.20621(10) 1.0669(4) 0.07183(17) 0.0223(7) Uani 1.0 8 d . . .
C11 C 0.28329(11) 0.9559(5) -0.0670(2) 0.0333(9) Uani 1.0 8 d . . .
C12 C 0.31379(11) 0.9123(5) 0.0011(2) 0.0378(10) Uani 1.0 8 d . . .
C13 C 0.05657(10) 1.1567(4) -0.01812(16) 0.0220(7) Uani 1.0 8 d . . .
C14 C 0.02892(11) 1.2978(5) -0.03282(17) 0.0269(8) Uani 1.0 8 d . . .
C15 C -0.00770(11) 1.2945(5) -0.08659(18) 0.0309(8) Uani 1.0 8 d . . .
C16 C -0.01568(11) 1.1488(5) -0.12621(18) 0.0305(8) Uani 1.0 8 d . . .
C17 C 0.01206(10) 0.9997(5) -0.11418(17) 0.0258(8) Uani 1.0 8 d . . .
C18 C 0.00367(11) 0.8478(5) -0.15541(18) 0.0309(8) Uani 1.0 8 d . . .
C19 C 0.03055(12) 0.7040(5) -0.14316(19) 0.0350(9) Uani 1.0 8 d . . .
C20 C 0.06633(11) 0.7040(5) -0.08885(19) 0.0320(8) Uani 1.0 8 d . . .
C21 C 0.07493(11) 0.8487(5) -0.04749(18) 0.0261(8) Uani 1.0 8 d . . .
C22 C 0.04864(10) 1.0007(4) -0.05845(16) 0.0225(7) Uani 1.0 8 d . . .
C23 C 0.14395(11) 0.9142(5) 0.22658(16) 0.0238(7) Uani 1.0 8 d . . .
C24 C 0.14837(12) 0.7709(5) 0.18398(18) 0.0334(9) Uani 1.0 8 d . . .
C25 C 0.12525(12) 0.6183(5) 0.1954(2) 0.0365(9) Uani 1.0 8 d . . .
C26 C 0.09776(12) 0.6077(5) 0.24925(19) 0.0336(9) Uani 1.0 8 d . . .
C27 C 0.09230(11) 0.7518(5) 0.29083(18) 0.0333(9) Uani 1.0 8 d . . .
C28 C 0.11513(11) 0.9058(5) 0.27954(17) 0.0306(8) Uani 1.0 8 d . . .
H2 H 0.1366 1.1751 -0.0670 0.0274 Uiso 1.0 8 calc R . .
H3 H 0.1983 1.0931 -0.1291 0.0312 Uiso 1.0 8 calc R . .
H7 H 0.3235 0.9095 0.1525 0.0476 Uiso 1.0 8 calc R . .
H8 H 0.2671 0.9961 0.2239 0.0447 Uiso 1.0 8 calc R . .
H11A H 0.2978 1.0457 -0.0947 0.0399 Uiso 1.0 8 calc R . .
H11B H 0.2776 0.8507 -0.0967 0.0399 Uiso 1.0 8 calc R . .
H12A H 0.3221 0.7873 0.0024 0.0454 Uiso 1.0 8 calc R . .
H12B H 0.3422 0.9824 0.0046 0.0454 Uiso 1.0 8 calc R . .
H14 H 0.0345 1.4012 -0.0060 0.0322 Uiso 1.0 8 calc R . .
H15 H -0.0267 1.3939 -0.0951 0.0371 Uiso 1.0 8 calc R . .
H16 H -0.0403 1.1471 -0.1626 0.0366 Uiso 1.0 8 calc R . .
H18 H -0.0209 0.8459 -0.1919 0.0371 Uiso 1.0 8 calc R . .
H19 H 0.0249 0.6033 -0.1717 0.0420 Uiso 1.0 8 calc R . .
H20 H 0.0848 0.6031 -0.0806 0.0384 Uiso 1.0 8 calc R . .
H21 H 0.0992 0.8460 -0.0106 0.0313 Uiso 1.0 8 calc R . .
H24 H 0.1674 0.7773 0.1466 0.0400 Uiso 1.0 8 calc R . .
H25 H 0.1285 0.5205 0.1658 0.0438 Uiso 1.0 8 calc R . .
H26 H 0.0826 0.5019 0.2579 0.0404 Uiso 1.0 8 calc R . .
H27 H 0.0727 0.7455 0.3275 0.0400 Uiso 1.0 8 calc R . .
H28 H 0.1110 1.0049 0.3081 0.0367 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.131(4) yes . .
Te1 C13 2.133(3) yes . .
Se1 C9 1.920(4) yes . .
Se1 C23 1.928(4) yes . .
C1 C2 1.379(5) yes . .
C1 C10 1.437(4) yes . .
C2 C3 1.411(5) yes . .
C3 C4 1.358(5) yes . .
C4 C5 1.403(5) yes . .
C4 C11 1.509(5) yes . .
C5 C6 1.416(5) yes . .
C5 C10 1.415(5) yes . .
C6 C7 1.356(6) yes . .
C6 C12 1.511(6) yes . .
C7 C8 1.406(6) yes . .
C8 C9 1.390(5) yes . .
C9 C10 1.431(5) yes . .
C11 C12 1.539(5) yes . .
C13 C14 1.367(5) yes . .
C13 C22 1.430(5) yes . .
C14 C15 1.409(5) yes . .
C15 C16 1.358(5) yes . .
C16 C17 1.411(5) yes . .
C17 C18 1.414(5) yes . .
C17 C22 1.433(4) yes . .
C18 C19 1.365(5) yes . .
C19 C20 1.399(5) yes . .
C20 C21 1.371(5) yes . .
C21 C22 1.404(5) yes . .
C23 C24 1.381(5) yes . .
C23 C28 1.382(5) yes . .
C24 C25 1.383(5) yes . .
C25 C26 1.369(6) yes . .
C26 C27 1.380(6) yes . .
C27 C28 1.387(6) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Te1 C13 98.69(12) yes . . .
C9 Se1 C23 101.09(14) yes . . .
Te1 C1 C2 116.7(2) yes . . .
Te1 C1 C10 123.8(3) yes . . .
C2 C1 C10 119.3(3) yes . . .
C1 C2 C3 123.5(3) yes . . .
C2 C3 C4 118.4(3) yes . . .
C3 C4 C5 119.1(3) yes . . .
C3 C4 C11 131.2(4) yes . . .
C5 C4 C11 109.7(3) yes . . .
C4 C5 C6 111.2(3) yes . . .
C4 C5 C10 124.5(3) yes . . .
C6 C5 C10 124.4(3) yes . . .
C5 C6 C7 119.2(4) yes . . .
C5 C6 C12 108.9(3) yes . . .
C7 C6 C12 131.9(3) yes . . .
C6 C7 C8 118.6(4) yes . . .
C7 C8 C9 123.1(4) yes . . .
Se1 C9 C8 116.4(3) yes . . .
Se1 C9 C10 123.5(3) yes . . .
C8 C9 C10 120.0(3) yes . . .
C1 C10 C5 115.0(3) yes . . .
C1 C10 C9 130.4(3) yes . . .
C5 C10 C9 114.7(3) yes . . .
C4 C11 C12 104.9(3) yes . . .
C6 C12 C11 105.3(3) yes . . .
Te1 C13 C14 115.7(3) yes . . .
Te1 C13 C22 124.1(3) yes . . .
C14 C13 C22 119.5(3) yes . . .
C13 C14 C15 122.0(3) yes . . .
C14 C15 C16 119.7(3) yes . . .
C15 C16 C17 121.0(3) yes . . .
C16 C17 C18 120.9(3) yes . . .
C16 C17 C22 119.6(3) yes . . .
C18 C17 C22 119.5(3) yes . . .
C17 C18 C19 120.5(3) yes . . .
C18 C19 C20 120.4(4) yes . . .
C19 C20 C21 120.4(4) yes . . .
C20 C21 C22 121.5(3) yes . . .
C13 C22 C17 118.2(3) yes . . .
C13 C22 C21 124.0(3) yes . . .
C17 C22 C21 117.8(3) yes . . .
Se1 C23 C24 121.9(3) yes . . .
Se1 C23 C28 118.7(3) yes . . .
C24 C23 C28 119.5(4) yes . . .
C23 C24 C25 120.4(4) yes . . .
C24 C25 C26 120.3(4) yes . . .
C25 C26 C27 119.5(4) yes . . .
C26 C27 C28 120.6(4) yes . . .
C23 C28 C27 119.6(4) yes . . .
C1 C2 H2 118.238 no . . .
C3 C2 H2 118.220 no . . .
C2 C3 H3 120.787 no . . .
C4 C3 H3 120.788 no . . .
C6 C7 H7 120.722 no . . .
C8 C7 H7 120.703 no . . .
C7 C8 H8 118.431 no . . .
C9 C8 H8 118.435 no . . .
C4 C11 H11A 110.773 no . . .
C4 C11 H11B 110.774 no . . .
C12 C11 H11A 110.763 no . . .
C12 C11 H11B 110.761 no . . .
H11A C11 H11B 108.851 no . . .
C6 C12 H12A 110.687 no . . .
C6 C12 H12B 110.691 no . . .
C11 C12 H12A 110.681 no . . .
C11 C12 H12B 110.674 no . . .
H12A C12 H12B 108.786 no . . .
C13 C14 H14 119.011 no . . .
C15 C14 H14 119.012 no . . .
C14 C15 H15 120.155 no . . .
C16 C15 H15 120.148 no . . .
C15 C16 H16 119.518 no . . .
C17 C16 H16 119.519 no . . .
C17 C18 H18 119.756 no . . .
C19 C18 H18 119.754 no . . .
C18 C19 H19 119.810 no . . .
C20 C19 H19 119.818 no . . .
C19 C20 H20 119.798 no . . .
C21 C20 H20 119.790 no . . .
C20 C21 H21 119.270 no . . .
C22 C21 H21 119.265 no . . .
C23 C24 H24 119.780 no . . .
C25 C24 H24 119.793 no . . .
C24 C25 H25 119.857 no . . .
C26 C25 H25 119.866 no . . .
C25 C26 H26 120.236 no . . .
C27 C26 H26 120.233 no . . .
C26 C27 H27 119.683 no . . .
C28 C27 H27 119.684 no . . .
C23 C28 H28 120.189 no . . .
C27 C28 H28 120.199 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Te1 C13 C14 -125.8(2) no . . . .
C1 Te1 C13 C22 64.0(3) no . . . .
C13 Te1 C1 C2 15.2(2) no . . . .
C13 Te1 C1 C10 -161.2(2) no . . . .
C9 Se1 C23 C24 -9.6(3) no . . . .
C9 Se1 C23 C28 171.1(2) no . . . .
C23 Se1 C9 C8 -92.9(3) no . . . .
C23 Se1 C9 C10 89.9(3) no . . . .
Te1 C1 C2 C3 -173.14(19) no . . . .
Te1 C1 C10 C5 172.34(16) no . . . .
Te1 C1 C10 C9 -8.7(5) no . . . .
C2 C1 C10 C5 -4.0(4) no . . . .
C2 C1 C10 C9 175.0(3) no . . . .
C10 C1 C2 C3 3.5(5) no . . . .
C1 C2 C3 C4 -0.1(5) no . . . .
C2 C3 C4 C5 -2.4(5) no . . . .
C2 C3 C4 C11 177.7(3) no . . . .
C3 C4 C5 C6 -177.8(3) no . . . .
C3 C4 C5 C10 1.6(5) no . . . .
C3 C4 C11 C12 178.6(3) no . . . .
C5 C4 C11 C12 -1.3(4) no . . . .
C11 C4 C5 C6 2.1(4) no . . . .
C11 C4 C5 C10 -178.4(3) no . . . .
C4 C5 C6 C7 177.6(3) no . . . .
C4 C5 C6 C12 -2.0(4) no . . . .
C4 C5 C10 C1 1.6(5) no . . . .
C4 C5 C10 C9 -177.5(3) no . . . .
C6 C5 C10 C1 -179.0(3) no . . . .
C6 C5 C10 C9 1.9(5) no . . . .
C10 C5 C6 C7 -1.9(5) no . . . .
C10 C5 C6 C12 178.6(3) no . . . .
C5 C6 C7 C8 0.5(5) no . . . .
C5 C6 C12 C11 1.1(4) no . . . .
C7 C6 C12 C11 -178.4(4) no . . . .
C12 C6 C7 C8 179.9(3) no . . . .
C6 C7 C8 C9 0.8(6) no . . . .
C7 C8 C9 Se1 -178.1(3) no . . . .
C7 C8 C9 C10 -0.8(6) no . . . .
Se1 C9 C10 C1 -2.4(5) no . . . .
Se1 C9 C10 C5 176.59(18) no . . . .
C8 C9 C10 C1 -179.5(3) no . . . .
C8 C9 C10 C5 -0.5(5) no . . . .
C4 C11 C12 C6 0.2(3) no . . . .
Te1 C13 C14 C15 -170.2(2) no . . . .
Te1 C13 C22 C17 170.87(18) no . . . .
Te1 C13 C22 C21 -10.0(5) no . . . .
C14 C13 C22 C17 1.1(5) no . . . .
C14 C13 C22 C21 -179.8(3) no . . . .
C22 C13 C14 C15 0.4(5) no . . . .
C13 C14 C15 C16 -1.2(5) no . . . .
C14 C15 C16 C17 0.3(5) no . . . .
C15 C16 C17 C18 179.9(3) no . . . .
C15 C16 C17 C22 1.2(5) no . . . .
C16 C17 C18 C19 -179.7(3) no . . . .
C16 C17 C22 C13 -1.9(5) no . . . .
C16 C17 C22 C21 178.9(3) no . . . .
C18 C17 C22 C13 179.4(3) no . . . .
C18 C17 C22 C21 0.3(5) no . . . .
C22 C17 C18 C19 -1.0(5) no . . . .
C17 C18 C19 C20 1.0(6) no . . . .
C18 C19 C20 C21 -0.3(6) no . . . .
C19 C20 C21 C22 -0.5(6) no . . . .
C20 C21 C22 C13 -178.6(3) no . . . .
C20 C21 C22 C17 0.5(5) no . . . .
Se1 C23 C24 C25 178.75(19) no . . . .
Se1 C23 C28 C27 -178.38(19) no . . . .
C24 C23 C28 C27 2.3(5) no . . . .
C28 C23 C24 C25 -1.9(5) no . . . .
C23 C24 C25 C26 -0.1(5) no . . . .
C24 C25 C26 C27 1.7(5) no . . . .
C25 C26 C27 C28 -1.4(5) no . . . .
C26 C27 C28 C23 -0.6(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 Se1 3.2586(7) no . .
Te1 C21 3.473(4) no . .
Se1 C1 3.458(3) no . .
C1 C4 2.820(5) no . .
C1 C21 3.581(5) no . .
C2 C5 2.713(4) no . .
C2 C13 3.225(5) no . .
C2 C21 3.391(5) no . .
C2 C22 3.511(5) no . .
C3 C6 3.593(5) no . .
C3 C10 2.865(5) no . .
C4 C7 3.590(5) no . .
C5 C8 2.719(5) no . .
C6 C9 2.815(5) no . .
C7 C10 2.876(5) no . .
C9 C24 3.119(5) no . .
C13 C16 2.806(5) no . .
C14 C17 2.782(5) no . .
C15 C22 2.818(5) no . .
C17 C20 2.789(5) no . .
C18 C21 2.783(5) no . .
C19 C22 2.813(5) no . .
C23 C26 2.773(5) no . .
C24 C27 2.747(5) no . .
C25 C28 2.762(5) no . .
C2 C6 3.529(5) no . 7_575
C2 C28 3.578(5) no . 4_574
C3 C5 3.573(5) no . 7_575
C3 C6 3.569(5) no . 7_575
C3 C28 3.492(5) no . 4_574
C4 C5 3.577(5) no . 7_575
C5 C3 3.573(5) no . 7_575
C5 C4 3.577(5) no . 7_575
C6 C2 3.529(5) no . 7_575
C6 C3 3.569(5) no . 7_575
C11 C24 3.594(6) no . 7_565
C13 C17 3.588(5) no . 3_575
C14 C20 3.510(5) no . 1_565
C15 C19 3.544(5) no . 1_565
C15 C21 3.555(5) no . 3_575
C17 C13 3.588(5) no . 3_575
C18 C18 3.588(5) no . 2_554
C19 C15 3.544(5) no . 1_545
C20 C14 3.510(5) no . 1_545
C21 C15 3.555(5) no . 3_575
C24 C11 3.594(6) no . 7_565
C28 C2 3.578(5) no . 4_575
C28 C3 3.492(5) no . 4_575
Te1 H2 2.9879 no . .
Te1 H14 2.9679 no . .
Te1 H21 3.0099 no . .
Se1 H8 2.8377 no . .
Se1 H24 2.9839 no . .
Se1 H28 2.9173 no . .
C1 H3 3.3070 no . .
C1 H21 2.9194 no . .
C1 H24 3.4345 no . .
C2 H21 2.9975 no . .
C3 H11A 2.9175 no . .
C3 H11B 2.9314 no . .
C4 H2 3.2259 no . .
C4 H12A 3.0836 no . .
C4 H12B 3.0814 no . .
C5 H3 3.2483 no . .
C5 H7 3.2595 no . .
C5 H11A 3.0487 no . .
C5 H11B 3.0324 no . .
C5 H12A 3.0365 no . .
C5 H12B 3.0495 no . .
C6 H8 3.2239 no . .
C6 H11A 3.0912 no . .
C6 H11B 3.0891 no . .
C7 H12A 2.9411 no . .
C7 H12B 2.9257 no . .
C8 H24 3.2232 no . .
C9 H7 3.3098 no . .
C9 H24 2.6010 no . .
C10 H2 3.2832 no . .
C10 H8 3.2940 no . .
C10 H24 2.9328 no . .
C11 H3 2.8558 no . .
C12 H7 2.8672 no . .
C13 H2 2.6165 no . .
C13 H15 3.2767 no . .
C13 H21 2.6926 no . .
C14 H2 3.4239 no . .
C14 H16 3.2520 no . .
C16 H14 3.2411 no . .
C16 H18 2.6388 no . .
C17 H15 3.2686 no . .
C17 H19 3.2707 no . .
C17 H21 3.2907 no . .
C18 H16 2.6341 no . .
C18 H20 3.2505 no . .
C19 H21 3.2579 no . .
C20 H18 3.2550 no . .
C21 H2 3.1369 no . .
C21 H19 3.2572 no . .
C22 H2 2.9288 no . .
C22 H14 3.2737 no . .
C22 H16 3.3146 no . .
C22 H18 3.3172 no . .
C22 H20 3.2753 no . .
C23 H25 3.2542 no . .
C23 H27 3.2496 no . .
C24 H26 3.2459 no . .
C24 H28 3.2463 no . .
C25 H27 3.2315 no . .
C26 H24 3.2414 no . .
C26 H28 3.2600 no . .
C27 H25 3.2341 no . .
C28 H24 3.2440 no . .
C28 H26 3.2611 no . .
H2 H3 2.3465 no . .
H2 H21 2.9971 no . .
H3 H11A 2.9550 no . .
H3 H11B 2.9984 no . .
H7 H8 2.3439 no . .
H7 H12A 3.0035 no . .
H7 H12B 2.9756 no . .
H8 H24 3.5652 no . .
H11A H12A 2.7575 no . .
H11A H12B 2.2394 no . .
H11B H12A 2.2395 no . .
H11B H12B 2.7588 no . .
H14 H15 2.3474 no . .
H15 H16 2.3028 no . .
H16 H18 2.4609 no . .
H18 H19 2.3082 no . .
H19 H20 2.3435 no . .
H20 H21 2.3079 no . .
H21 H24 3.4720 no . .
H24 H25 2.3280 no . .
H25 H26 2.3208 no . .
H26 H27 2.3286 no . .
H27 H28 2.3354 no . .
Te1 H12B 3.5224 no . 7_575
Te1 H16 3.5773 no . 3_575
Te1 H18 3.4260 no . 3_575
Te1 H25 3.2120 no . 1_565
Se1 H3 3.4460 no . 4_575
Se1 H7 3.3414 no . 6_555
Se1 H8 3.4289 no . 6_555
Se1 H11A 3.5128 no . 7_575
Se1 H25 3.4135 no . 1_565
C1 H11A 2.9880 no . 7_575
C1 H12A 3.2378 no . 7_565
C1 H12B 3.1196 no . 7_575
C2 H12A 3.3259 no . 7_565
C2 H12B 3.0483 no . 7_575
C2 H27 3.5957 no . 4_574
C2 H28 3.2959 no . 4_574
C3 H12A 3.3002 no . 7_565
C3 H28 3.2971 no . 4_574
C4 H12A 3.1293 no . 7_565
C5 H11B 3.1633 no . 7_565
C5 H12A 3.0318 no . 7_565
C6 H11B 3.1181 no . 7_565
C7 H3 3.5257 no . 7_575
C7 H11B 3.1553 no . 7_565
C8 H3 3.4892 no . 7_575
C8 H11B 3.2194 no . 7_565
C9 H11A 3.2264 no . 7_575
C9 H11B 3.2804 no . 7_565
C10 H11A 3.0117 no . 7_575
C10 H11B 3.2712 no . 7_565
C10 H12A 3.1404 no . 7_565
C11 H24 2.8350 no . 7_565
C11 H25 3.3567 no . 7_565
C12 H20 3.2057 no . 7_565
C12 H21 3.2262 no . 7_565
C12 H24 3.2633 no . 7_565
C13 H27 3.1156 no . 4_574
C14 H14 3.1058 no . 3_585
C14 H15 3.4027 no . 3_585
C14 H19 3.5288 no . 1_565
C14 H20 3.0527 no . 1_565
C14 H27 3.0856 no . 4_574
C15 H14 3.0778 no . 3_585
C15 H19 3.0792 no . 1_565
C15 H20 3.5988 no . 1_565
C15 H21 3.5798 no . 3_575
C15 H27 3.0200 no . 4_574
C16 H27 2.9384 no . 4_574
C17 H27 2.9381 no . 4_574
C17 H28 3.3909 no . 4_574
C18 H18 3.0004 no . 2_554
C18 H28 3.4842 no . 4_574
C19 H14 3.4913 no . 1_545
C19 H15 3.1069 no . 1_545
C19 H18 3.3101 no . 2_554
C19 H26 2.9934 no . 4_564
C19 H28 3.4477 no . 4_574
C20 H12A 3.5182 no . 7_565
C20 H12B 3.3141 no . 7_565
C20 H14 3.0113 no . 1_545
C20 H26 3.3945 no . 4_564
C20 H28 3.3306 no . 4_574
C21 H12A 3.2342 no . 7_565
C21 H12B 3.5588 no . 7_565
C21 H28 3.2461 no . 4_574
C22 H27 3.0530 no . 4_574
C22 H28 3.2785 no . 4_574
C23 H3 3.0382 no . 4_575
C23 H16 3.1994 no . 3_575
C24 H8 3.5814 no . 6_545
C24 H11A 3.4419 no . 7_565
C24 H11B 3.0151 no . 7_565
C24 H16 3.2220 no . 3_575
C25 H7 3.5155 no . 6_545
C25 H8 3.5024 no . 6_545
C25 H11A 3.3533 no . 7_565
C25 H11B 3.5794 no . 7_565
C25 H15 3.3065 no . 3_575
C25 H16 3.0908 no . 3_575
C26 H7 3.2099 no . 6_545
C26 H15 3.4280 no . 3_575
C26 H16 2.9265 no . 3_575
C26 H19 3.1808 no . 4_565
C27 H2 2.9389 no . 4_575
C27 H3 3.5335 no . 4_575
C27 H16 2.8559 no . 3_575
C27 H19 3.4860 no . 4_565
C28 H2 2.9934 no . 4_575
C28 H3 2.8537 no . 4_575
C28 H16 2.9967 no . 3_575
H2 C27 2.9389 no . 4_574
H2 C28 2.9934 no . 4_574
H2 H12B 2.9284 no . 7_575
H2 H27 2.6786 no . 4_574
H2 H28 2.7901 no . 4_574
H3 Se1 3.4460 no . 4_574
H3 C7 3.5257 no . 7_575
H3 C8 3.4892 no . 7_575
H3 C23 3.0382 no . 4_574
H3 C27 3.5335 no . 4_574
H3 C28 2.8537 no . 4_574
H3 H28 2.8214 no . 4_574
H7 Se1 3.3414 no . 6_545
H7 C25 3.5155 no . 6_555
H7 C26 3.2099 no . 6_555
H7 H20 3.1421 no . 7_565
H7 H26 3.1759 no . 6_555
H8 Se1 3.4289 no . 6_545
H8 C24 3.5814 no . 6_555
H8 C25 3.5024 no . 6_555
H8 H11A 3.4971 no . 4_575
H8 H11B 3.5971 no . 4_575
H8 H25 3.5447 no . 6_555
H11A Se1 3.5128 no . 7_575
H11A C1 2.9880 no . 7_575
H11A C9 3.2264 no . 7_575
H11A C10 3.0117 no . 7_575
H11A C24 3.4419 no . 7_565
H11A C25 3.3533 no . 7_565
H11A H8 3.4971 no . 4_574
H11A H24 2.8945 no . 7_565
H11A H25 2.7151 no . 7_565
H11B C5 3.1633 no . 7_565
H11B C6 3.1181 no . 7_565
H11B C7 3.1553 no . 7_565
H11B C8 3.2194 no . 7_565
H11B C9 3.2804 no . 7_565
H11B C10 3.2712 no . 7_565
H11B C24 3.0151 no . 7_565
H11B C25 3.5794 no . 7_565
H11B H8 3.5971 no . 4_574
H11B H24 2.1877 no . 7_565
H11B H25 3.3250 no . 7_565
H12A C1 3.2378 no . 7_565
H12A C2 3.3259 no . 7_565
H12A C3 3.3002 no . 7_565
H12A C4 3.1293 no . 7_565
H12A C5 3.0318 no . 7_565
H12A C10 3.1404 no . 7_565
H12A C20 3.5182 no . 7_565
H12A C21 3.2342 no . 7_565
H12A H20 3.0971 no . 7_565
H12A H21 2.5190 no . 7_565
H12A H24 2.9272 no . 7_565
H12B Te1 3.5224 no . 7_575
H12B C1 3.1196 no . 7_575
H12B C2 3.0483 no . 7_575
H12B C20 3.3141 no . 7_565
H12B C21 3.5588 no . 7_565
H12B H2 2.9284 no . 7_575
H12B H20 2.5504 no . 7_565
H12B H21 3.0498 no . 7_565
H12B H24 3.4902 no . 7_565
H12B H25 3.4399 no . 7_565
H14 C14 3.1058 no . 3_585
H14 C15 3.0778 no . 3_585
H14 C19 3.4913 no . 1_565
H14 C20 3.0113 no . 1_565
H14 H14 2.5632 no . 3_585
H14 H15 2.5147 no . 3_585
H14 H19 3.5027 no . 1_565
H14 H20 2.6496 no . 1_565
H15 C14 3.4027 no . 3_585
H15 C19 3.1069 no . 1_565
H15 C25 3.3065 no . 3_575
H15 C26 3.4280 no . 3_575
H15 H14 2.5147 no . 3_585
H15 H19 2.7315 no . 1_565
H15 H21 3.5833 no . 3_575
H15 H25 3.2211 no . 3_575
H15 H26 3.4543 no . 3_575
H15 H27 3.5652 no . 4_574
H16 Te1 3.5773 no . 3_575
H16 C23 3.1994 no . 3_575
H16 C24 3.2220 no . 3_575
H16 C25 3.0908 no . 3_575
H16 C26 2.9265 no . 3_575
H16 C27 2.8559 no . 3_575
H16 C28 2.9967 no . 3_575
H16 H26 3.4145 no . 3_575
H16 H27 3.2953 no . 3_575
H16 H27 3.4440 no . 4_574
H16 H28 3.4929 no . 3_575
H18 Te1 3.4260 no . 3_575
H18 C18 3.0004 no . 2_554
H18 C19 3.3101 no . 2_554
H18 H18 2.6339 no . 2_554
H18 H19 3.1900 no . 2_554
H18 H26 3.3985 no . 3_565
H18 H28 3.4706 no . 3_575
H19 C14 3.5288 no . 1_545
H19 C15 3.0792 no . 1_545
H19 C26 3.1808 no . 4_564
H19 C27 3.4860 no . 4_564
H19 H14 3.5027 no . 1_545
H19 H15 2.7315 no . 1_545
H19 H18 3.1900 no . 2_554
H19 H19 3.1894 no . 2_554
H19 H26 3.5048 no . 3_565
H19 H26 2.4023 no . 4_564
H19 H27 3.0259 no . 4_564
H20 C12 3.2057 no . 7_565
H20 C14 3.0527 no . 1_545
H20 C15 3.5988 no . 1_545
H20 H7 3.1421 no . 7_565
H20 H12A 3.0971 no . 7_565
H20 H12B 2.5504 no . 7_565
H20 H14 2.6496 no . 1_545
H20 H26 3.1742 no . 4_564
H20 H27 3.1994 no . 4_564
H21 C12 3.2262 no . 7_565
H21 C15 3.5798 no . 3_575
H21 H12A 2.5190 no . 7_565
H21 H12B 3.0498 no . 7_565
H21 H15 3.5833 no . 3_575
H24 C11 2.8350 no . 7_565
H24 C12 3.2633 no . 7_565
H24 H11A 2.8945 no . 7_565
H24 H11B 2.1877 no . 7_565
H24 H12A 2.9272 no . 7_565
H24 H12B 3.4902 no . 7_565
H25 Te1 3.2120 no . 1_545
H25 Se1 3.4135 no . 1_545
H25 C11 3.3567 no . 7_565
H25 H8 3.5447 no . 6_545
H25 H11A 2.7151 no . 7_565
H25 H11B 3.3250 no . 7_565
H25 H12B 3.4399 no . 7_565
H25 H15 3.2211 no . 3_575
H26 C19 2.9934 no . 4_565
H26 C20 3.3945 no . 4_565
H26 H7 3.1759 no . 6_545
H26 H15 3.4543 no . 3_575
H26 H16 3.4145 no . 3_575
H26 H18 3.3985 no . 3_565
H26 H19 3.5048 no . 3_565
H26 H19 2.4023 no . 4_565
H26 H20 3.1742 no . 4_565
H27 C2 3.5957 no . 4_575
H27 C13 3.1156 no . 4_575
H27 C14 3.0856 no . 4_575
H27 C15 3.0200 no . 4_575
H27 C16 2.9384 no . 4_575
H27 C17 2.9381 no . 4_575
H27 C22 3.0530 no . 4_575
H27 H2 2.6786 no . 4_575
H27 H15 3.5652 no . 4_575
H27 H16 3.2953 no . 3_575
H27 H16 3.4440 no . 4_575
H27 H19 3.0259 no . 4_565
H27 H20 3.1994 no . 4_565
H28 C2 3.2959 no . 4_575
H28 C3 3.2971 no . 4_575
H28 C17 3.3909 no . 4_575
H28 C18 3.4842 no . 4_575
H28 C19 3.4477 no . 4_575
H28 C20 3.3306 no . 4_575
H28 C21 3.2461 no . 4_575
H28 C22 3.2785 no . 4_575
H28 H2 2.7901 no . 4_575
H28 H3 2.8214 no . 4_575
H28 H16 3.4929 no . 3_575
H28 H18 3.4706 no . 3_575

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 985657'
