# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1026967'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H78 N2 O20 Se2 Te4'
_chemical_formula_sum            'C80 H78 N2 O20 Se2 Te4'
_chemical_formula_weight         2055.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   11.9793(8)
_cell_length_b                   13.0047(9)
_cell_length_c                   14.3277(10)
_cell_angle_alpha                107.5360(10)
_cell_angle_beta                 109.9690(10)
_cell_angle_gamma                92.5130(10)
_cell_volume                     1973.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8381
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.01

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_process_details   BRUKARSADBAS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18995
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6948
_reflns_number_gt                6724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0233P)²+1.5976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6948
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.566676(12) 0.548639(11) 0.347032(10) 0.01762(5) Uani 1 1 d . . .
Te2 Te 0.299317(12) 0.423293(12) 0.318737(11) 0.01828(5) Uani 1 1 d . . .
Se1 Se 0.807381(18) 0.718503(17) 0.547366(16) 0.01700(6) Uani 1 1 d . . .
O1 O 0.39347(13) 0.49389(12) 0.25555(11) 0.0195(3) Uani 1 1 d . . .
C8 C 0.5623(2) 0.68725(18) 0.30039(17) 0.0198(4) Uani 1 1 d . . .
O7 O 0.13409(16) 0.00147(14) -0.07965(14) 0.0334(4) Uani 1 1 d . . .
C27 C 0.0931(2) 0.54654(19) 0.33609(18) 0.0234(5) Uani 1 1 d . . .
H27 H 0.1173 0.5392 0.4024 0.028 Uiso 1 1 calc R . .
C34 C 0.9917(2) 0.8807(2) 0.5729(2) 0.0298(5) Uani 1 1 d . . .
H34 H 0.9309 0.9231 0.5644 0.036 Uiso 1 1 calc R . .
C22 C 0.15535(19) 0.50604(18) 0.26980(17) 0.0192(4) Uani 1 1 d . . .
O2 O 0.77469(13) 0.61032(13) 0.43482(12) 0.0232(3) Uani 1 1 d . . .
O3 O 0.84334(14) 0.66161(14) 0.64373(12) 0.0255(4) Uani 1 1 d . . .
O8 O 0.54238(17) 0.32570(16) 0.36187(15) 0.0375(4) Uani 1 1 d . . .
O5 O 0.56760(16) 0.95612(15) 0.20403(16) 0.0350(4) Uani 1 1 d . . .
C1 C 0.6208(2) 0.45736(17) 0.22575(17) 0.0190(4) Uani 1 1 d . . .
C15 C 0.2437(2) 0.28492(18) 0.18041(17) 0.0193(4) Uani 1 1 d . . .
C17 C 0.2930(2) 0.15276(19) 0.04740(18) 0.0237(5) Uani 1 1 d . . .
H17 H 0.3487 0.1276 0.0175 0.028 Uiso 1 1 calc R . .
C2 C 0.7310(2) 0.42304(19) 0.24690(19) 0.0242(5) Uani 1 1 d . . .
H2 H 0.7823 0.4373 0.3164 0.029 Uiso 1 1 calc R . .
C18 C 0.1760(2) 0.09676(19) 0.00436(19) 0.0258(5) Uani 1 1 d . . .
C24 C 0.0226(2) 0.57036(19) 0.13893(18) 0.0240(5) Uani 1 1 d . . .
H24 H -0.0007 0.5790 0.0732 0.029 Uiso 1 1 calc R . .
C16 C 0.3263(2) 0.24659(19) 0.13532(18) 0.0219(5) Uani 1 1 d . . .
H16 H 0.4047 0.2842 0.1644 0.026 Uiso 1 1 calc R . .
C29 C 0.9688(2) 0.77385(19) 0.56921(17) 0.0206(5) Uani 1 1 d . . .
C11 C 0.5602(2) 0.86871(19) 0.23735(19) 0.0260(5) Uani 1 1 d . . .
C23 C 0.1219(2) 0.52034(19) 0.17297(18) 0.0227(5) Uani 1 1 d . . .
H23 H 0.1658 0.4965 0.1303 0.027 Uiso 1 1 calc R . .
C19 C 0.0923(2) 0.1358(2) 0.04771(19) 0.0283(5) Uani 1 1 d . . .
H19 H 0.0133 0.0992 0.0172 0.034 Uiso 1 1 calc R . .
C30 C 1.0579(2) 0.7091(2) 0.58211(19) 0.0273(5) Uani 1 1 d . . .
H30 H 1.0404 0.6379 0.5799 0.033 Uiso 1 1 calc R . .
C10 C 0.6544(2) 0.80961(19) 0.24130(19) 0.0258(5) Uani 1 1 d . . .
H10 H 0.7168 0.8311 0.2231 0.031 Uiso 1 1 calc R . .
O6 O -0.14070(15) 0.65568(14) 0.17675(13) 0.0274(4) Uani 1 1 d . . .
N1 N 0.53802(15) 0.31811(14) 0.44440(13) 0.0159(4) Uani 1 1 d . . .
O10 O 0.44159(17) 0.27279(16) 0.44243(17) 0.0410(5) Uani 1 1 d . . .
O4 O 0.71605(17) 0.29540(17) -0.02477(14) 0.0426(5) Uani 1 1 d . . .
O9 O 0.62644(18) 0.34938(18) 0.52731(15) 0.0481(5) Uani 1 1 d . . .
C6 C 0.5438(2) 0.4359(2) 0.12153(18) 0.0255(5) Uani 1 1 d . . .
H6 H 0.4692 0.4588 0.1069 0.031 Uiso 1 1 calc R . .
C12 C 0.4675(2) 0.8381(2) 0.2660(2) 0.0276(5) Uani 1 1 d . . .
H12 H 0.4049 0.8782 0.2638 0.033 Uiso 1 1 calc R . .
C26 C -0.0040(2) 0.5972(2) 0.30305(18) 0.0247(5) Uani 1 1 d . . .
H26 H -0.0449 0.6249 0.3474 0.030 Uiso 1 1 calc R . .
C5 C 0.5785(2) 0.3807(2) 0.04023(19) 0.0304(6) Uani 1 1 d . . .
H5 H 0.5270 0.3661 -0.0293 0.037 Uiso 1 1 calc R . .
C25 C -0.0412(2) 0.60721(18) 0.20350(18) 0.0221(5) Uani 1 1 d . . .
C9 C 0.6554(2) 0.71871(19) 0.27234(18) 0.0237(5) Uani 1 1 d . . .
H9 H 0.7181 0.6787 0.2745 0.028 Uiso 1 1 calc R . .
C13 C 0.4692(2) 0.74699(19) 0.29791(19) 0.0241(5) Uani 1 1 d . . .
H13 H 0.4077 0.7263 0.3176 0.029 Uiso 1 1 calc R . .
C3 C 0.7664(2) 0.3671(2) 0.1648(2) 0.0273(5) Uani 1 1 d . . .
H3 H 0.8407 0.3436 0.1793 0.033 Uiso 1 1 calc R . .
C28 C -0.2004(2) 0.6415(2) 0.06784(19) 0.0306(6) Uani 1 1 d . . .
H28A H -0.1488 0.6780 0.0449 0.046 Uiso 1 1 calc R . .
H28B H -0.2734 0.6721 0.0580 0.046 Uiso 1 1 calc R . .
H28C H -0.2193 0.5650 0.0273 0.046 Uiso 1 1 calc R . .
C20 C 0.1258(2) 0.22872(19) 0.13606(18) 0.0244(5) Uani 1 1 d . . .
H20 H 0.0700 0.2537 0.1658 0.029 Uiso 1 1 calc R . .
C4 C 0.6900(2) 0.3468(2) 0.06179(19) 0.0290(5) Uani 1 1 d . . .
C33 C 1.1094(3) 0.9227(2) 0.5899(2) 0.0423(7) Uani 1 1 d . . .
H33 H 1.1280 0.9943 0.5933 0.051 Uiso 1 1 calc R . .
C32 C 1.1977(2) 0.8577(3) 0.6017(2) 0.0417(7) Uani 1 1 d . . .
H32 H 1.2754 0.8860 0.6123 0.050 Uiso 1 1 calc R . .
C21 C 0.2151(3) -0.0438(2) -0.1278(2) 0.0393(7) Uani 1 1 d . . .
H21A H 0.2451 0.0082 -0.1526 0.059 Uiso 1 1 calc R . .
H21B H 0.1737 -0.1093 -0.1862 0.059 Uiso 1 1 calc R . .
H21C H 0.2812 -0.0608 -0.0771 0.059 Uiso 1 1 calc R . .
C31 C 1.1732(2) 0.7522(2) 0.5983(2) 0.0356(6) Uani 1 1 d . . .
H31 H 1.2341 0.7098 0.6069 0.043 Uiso 1 1 calc R . .
C37 C 0.1938(3) 0.8615(2) 0.3551(3) 0.0470(8) Uani 1 1 d . . .
H37 H 0.1762 0.7984 0.3689 0.056 Uiso 1 1 calc R . .
C7 C 0.8298(3) 0.2611(2) -0.0078(2) 0.0402(7) Uani 1 1 d . . .
H7A H 0.8923 0.3231 0.0348 0.060 Uiso 1 1 calc R . .
H7B H 0.8378 0.2287 -0.0745 0.060 Uiso 1 1 calc R . .
H7C H 0.8363 0.2084 0.0276 0.060 Uiso 1 1 calc R . .
C36 C 0.1180(3) 0.8799(2) 0.2670(2) 0.0467(8) Uani 1 1 d . . .
H36 H 0.0482 0.8302 0.2223 0.056 Uiso 1 1 calc R . .
C14 C 0.4813(3) 1.0274(2) 0.2096(3) 0.0468(8) Uani 1 1 d . . .
H14A H 0.4025 0.9885 0.1624 0.070 Uiso 1 1 calc R . .
H14B H 0.5003 1.0883 0.1899 0.070 Uiso 1 1 calc R . .
H14C H 0.4830 1.0536 0.2804 0.070 Uiso 1 1 calc R . .
C38 C 0.2963(3) 0.9368(3) 0.4235(2) 0.0434(7) Uani 1 1 d . . .
H38 H 0.3469 0.9249 0.4836 0.052 Uiso 1 1 calc R . .
C40 C 0.2481(3) 1.0464(2) 0.3118(2) 0.0348(6) Uani 1 1 d . . .
H40 H 0.2673 1.1079 0.2965 0.042 Uiso 1 1 calc R . .
C39 C 0.3231(3) 1.0296(2) 0.4021(2) 0.0379(6) Uani 1 1 d . . .
H39 H 0.3913 1.0807 0.4482 0.046 Uiso 1 1 calc R . .
C35 C 0.1454(3) 0.9725(2) 0.2448(2) 0.0391(7) Uani 1 1 d . . .
H35 H 0.0946 0.9845 0.1848 0.047 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.9952(14) . ?
Te1 C8 2.100(2) . ?
Te1 C1 2.108(2) . ?
Te1 O2 2.3475(15) . ?
Te2 O1 2.0105(15) . ?
Te2 C22 2.101(2) . ?
Te2 C15 2.110(2) . ?
Te2 O3 2.2909(15) 2_666 ?
Se1 O3 1.6961(15) . ?
Se1 O2 1.6989(15) . ?
Se1 C29 1.919(2) . ?
C8 C13 1.384(3) . ?
C8 C9 1.391(3) . ?
O7 C18 1.368(3) . ?
O7 C21 1.424(3) . ?
C27 C26 1.375(3) . ?
C27 C22 1.397(3) . ?
C27 H27 0.9300 . ?
C34 C29 1.386(3) . ?
C34 C33 1.402(4) . ?
C34 H34 0.9300 . ?
C22 C23 1.379(3) . ?
O3 Te2 2.2910(15) 2_666 ?
O8 N1 1.234(2) . ?
O5 C11 1.369(3) . ?
O5 C14 1.425(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.394(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.395(3) . ?
C17 C16 1.387(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9300 . ?
C2 C3 1.394(3) . ?
C2 H2 0.9300 . ?
C18 C19 1.389(3) . ?
C24 C25 1.385(3) . ?
C24 C23 1.392(3) . ?
C24 H24 0.9300 . ?
C16 H16 0.9300 . ?
C29 C30 1.386(3) . ?
C11 C10 1.387(3) . ?
C11 C12 1.389(3) . ?
C23 H23 0.9300 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C10 C9 1.382(3) . ?
C10 H10 0.9300 . ?
O6 C25 1.365(3) . ?
O6 C28 1.426(3) . ?
N1 O9 1.229(3) . ?
N1 O10 1.261(3) . ?
O4 C4 1.366(3) . ?
O4 C7 1.417(3) . ?
C6 C5 1.377(3) . ?
C6 H6 0.9300 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9300 . ?
C26 C25 1.390(3) . ?
C26 H26 0.9300 . ?
C5 C4 1.388(4) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C20 H20 0.9300 . ?
C33 C32 1.380(4) . ?
C33 H33 0.9300 . ?
C32 C31 1.373(4) . ?
C32 H32 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31 0.9300 . ?
C37 C36 1.376(5) . ?
C37 C38 1.386(5) . ?
C37 H37 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C36 C35 1.389(4) . ?
C36 H36 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9300 . ?
C40 C35 1.375(4) . ?
C40 C39 1.386(4) . ?
C40 H40 0.9300 . ?
C39 H39 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te1 C8 90.90(7) . . ?
O1 Te1 C1 91.28(7) . . ?
C8 Te1 C1 93.16(8) . . ?
O1 Te1 O2 172.73(6) . . ?
C8 Te1 O2 85.92(7) . . ?
C1 Te1 O2 82.38(7) . . ?
O1 Te2 C22 91.11(7) . . ?
O1 Te2 C15 88.37(7) . . ?
C22 Te2 C15 97.34(8) . . ?
O1 Te2 O3 167.11(6) . 2_666 ?
C22 Te2 O3 79.48(7) . 2_666 ?
C15 Te2 O3 84.17(7) . 2_666 ?
O3 Se1 O2 103.91(8) . . ?
O3 Se1 C29 97.16(9) . . ?
O2 Se1 C29 99.78(8) . . ?
Te1 O1 Te2 114.39(7) . . ?
C13 C8 C9 120.3(2) . . ?
C13 C8 Te1 120.90(16) . . ?
C9 C8 Te1 118.84(16) . . ?
C18 O7 C21 118.3(2) . . ?
C26 C27 C22 119.9(2) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C29 C34 C33 117.8(3) . . ?
C29 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C23 C22 C27 119.9(2) . . ?
C23 C22 Te2 120.55(16) . . ?
C27 C22 Te2 119.51(16) . . ?
Se1 O2 Te1 112.12(7) . . ?
Se1 O3 Te2 122.62(8) . 2_666 ?
C11 O5 C14 117.7(2) . . ?
C2 C1 C6 119.8(2) . . ?
C2 C1 Te1 121.88(17) . . ?
C6 C1 Te1 118.24(16) . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 Te2 119.76(16) . . ?
C20 C15 Te2 120.65(17) . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O7 C18 C17 124.7(2) . . ?
O7 C18 C19 115.1(2) . . ?
C17 C18 C19 120.2(2) . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C34 C29 C30 122.2(2) . . ?
C34 C29 Se1 117.13(18) . . ?
C30 C29 Se1 120.69(18) . . ?
O5 C11 C10 115.0(2) . . ?
O5 C11 C12 124.6(2) . . ?
C10 C11 C12 120.4(2) . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C31 C30 C29 119.0(2) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C25 O6 C28 117.25(18) . . ?
O9 N1 O8 121.8(2) . . ?
O9 N1 O10 119.2(2) . . ?
O8 N1 O10 118.98(19) . . ?
C4 O4 C7 117.8(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
O6 C25 C24 124.1(2) . . ?
O6 C25 C26 115.8(2) . . ?
C24 C25 C26 120.1(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C13 C12 120.0(2) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
O4 C4 C3 124.6(2) . . ?
O4 C4 C5 115.1(2) . . ?
C3 C4 C5 120.3(2) . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C31 C32 C33 121.4(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C35 C40 C39 120.3(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C40 C35 C36 119.7(3) . . ?
C40 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1026968'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H84 Cl2 O22 Se2 Te4'
_chemical_formula_sum            'C86 H84 Cl2 O22 Se2 Te4'
_chemical_formula_weight         2208.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   12.2163(11)
_cell_length_b                   14.8089(13)
_cell_length_c                   15.9691(14)
_cell_angle_alpha                71.3950(10)
_cell_angle_beta                 70.1130(10)
_cell_angle_gamma                82.3580(10)
_cell_volume                     2573.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6779
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1086
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3057
_exptl_absorpt_correction_T_max  0.6124
_exptl_absorpt_process_details   brukarsadbas

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27402
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10449
_reflns_number_gt                9693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+1.3961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10449
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.57609(16) 0.65799(13) 0.03569(12) 0.0305(4) Uani 1 1 d . . .
O9 O 0.56143(18) 0.50526(14) 0.14191(15) 0.0427(5) Uani 1 1 d . . .
O11 O 0.52178(16) 0.63938(16) 0.19605(13) 0.0361(5) Uani 1 1 d . . .
O2 O 0.15624(14) 0.50596(12) 0.11645(12) 0.0247(4) Uani 1 1 d . . .
O1 O 0.43166(13) 0.30526(11) 0.17057(11) 0.0218(3) Uani 1 1 d . . .
Te2 Te 0.594736(12) 0.321860(10) 0.082538(10) 0.01856(5) Uani 1 1 d . . .
Te1 Te 0.313813(12) 0.404288(10) 0.137151(10) 0.01902(5) Uani 1 1 d . . .
Se1 Se 0.160435(18) 0.620568(16) 0.114208(16) 0.01989(6) Uani 1 1 d . . .
Cl1 Cl 0.51331(5) 0.60037(4) 0.12751(4) 0.01994(11) Uani 1 1 d . . .
O5 O 0.11562(16) 0.41932(15) 0.54730(13) 0.0342(4) Uani 1 1 d . . .
C1 C 0.1994(2) 0.30246(17) 0.15093(17) 0.0229(5) Uani 1 1 d . . .
C15 C 0.5971(2) 0.18084(16) 0.07855(17) 0.0229(5) Uani 1 1 d . . .
O7 O 0.75984(19) 0.24037(15) 0.42991(14) 0.0427(5) Uani 1 1 d . . .
C8 C 0.2486(2) 0.40593(15) 0.27643(16) 0.0198(4) Uani 1 1 d . . .
C22 C 0.6564(2) 0.29479(16) 0.19673(17) 0.0235(5) Uani 1 1 d . . .
C13 C 0.1288(2) 0.40985(18) 0.32168(17) 0.0263(5) Uani 1 1 d . . .
H9 H 0.0767 0.4096 0.2908 0.032 Uiso 1 1 calc R . .
C12 C 0.0881(2) 0.41401(19) 0.41202(18) 0.0290(5) Uani 1 1 d . . .
H10 H 0.0084 0.4169 0.4421 0.035 Uiso 1 1 calc R . .
C11 C 0.1658(2) 0.41390(17) 0.45839(17) 0.0253(5) Uani 1 1 d . . .
C6 C 0.1370(2) 0.31969(18) 0.08959(18) 0.0277(5) Uani 1 1 d . . .
H2 H 0.1448 0.3772 0.0424 0.033 Uiso 1 1 calc R . .
C23 C 0.7615(2) 0.32852(19) 0.18666(19) 0.0309(6) Uani 1 1 d . . .
H23 H 0.8076 0.3628 0.1280 0.037 Uiso 1 1 calc R . .
C27 C 0.5871(3) 0.2455(2) 0.28528(19) 0.0350(6) Uani 1 1 d . . .
H27 H 0.5149 0.2241 0.2934 0.042 Uiso 1 1 calc R . .
C18 C 0.6026(3) -0.00542(19) 0.0730(2) 0.0380(7) Uani 1 1 d . . .
O6 O 0.6006(2) -0.09843(15) 0.07791(19) 0.0558(6) Uani 1 1 d . . .
C24 C 0.7992(2) 0.3119(2) 0.2630(2) 0.0342(6) Uani 1 1 d . . .
H24 H 0.8703 0.3347 0.2554 0.041 Uiso 1 1 calc R . .
C2 C 0.1879(2) 0.21726(19) 0.2222(2) 0.0315(6) Uani 1 1 d . . .
H6 H 0.2297 0.2055 0.2638 0.038 Uiso 1 1 calc R . .
C10 C 0.2840(2) 0.4104(2) 0.41413(18) 0.0306(6) Uani 1 1 d . . .
H12 H 0.3360 0.4106 0.4452 0.037 Uiso 1 1 calc R . .
C25 C 0.7313(2) 0.26135(19) 0.3501(2) 0.0325(6) Uani 1 1 d . . .
O4 O -0.0195(2) 0.09525(15) 0.1834(2) 0.0562(7) Uani 1 1 d . . .
C9 C 0.3252(2) 0.40664(18) 0.32293(17) 0.0269(5) Uani 1 1 d . . .
H13 H 0.4050 0.4046 0.2928 0.032 Uiso 1 1 calc R . .
C4 C 0.0512(3) 0.1672(2) 0.1683(2) 0.0389(7) Uani 1 1 d . . .
C5 C 0.0625(2) 0.25195(19) 0.0975(2) 0.0347(6) Uani 1 1 d . . .
H3 H 0.0209 0.2635 0.0558 0.042 Uiso 1 1 calc R . .
C26 C 0.6257(3) 0.2285(2) 0.3611(2) 0.0408(7) Uani 1 1 d . . .
H26 H 0.5799 0.1946 0.4199 0.049 Uiso 1 1 calc R . .
C20 C 0.6554(3) 0.1573(2) -0.0011(2) 0.0525(9) Uani 1 1 d . . .
H20 H 0.6930 0.2043 -0.0546 0.063 Uiso 1 1 calc R . .
C3 C 0.1131(3) 0.1500(2) 0.2305(2) 0.0399(7) Uani 1 1 d . . .
H5 H 0.1043 0.0928 0.2782 0.048 Uiso 1 1 calc R . .
C14 C 0.1899(3) 0.4205(3) 0.5980(2) 0.0530(9) Uani 1 1 d . . .
H14A H 0.2362 0.3625 0.6048 0.079 Uiso 1 1 calc R . .
H14B H 0.1441 0.4258 0.6584 0.079 Uiso 1 1 calc R . .
H14C H 0.2401 0.4739 0.5652 0.079 Uiso 1 1 calc R . .
C28 C 0.8640(3) 0.2776(3) 0.4247(2) 0.0494(8) Uani 1 1 d . . .
H28A H 0.9295 0.2526 0.3839 0.074 Uiso 1 1 calc R . .
H28B H 0.8720 0.2596 0.4857 0.074 Uiso 1 1 calc R . .
H28C H 0.8611 0.3459 0.4009 0.074 Uiso 1 1 calc R . .
C16 C 0.5400(4) 0.1111(2) 0.1570(2) 0.0551(9) Uani 1 1 d . . .
H16 H 0.4991 0.1264 0.2118 0.066 Uiso 1 1 calc R . .
C17 C 0.5433(4) 0.0185(2) 0.1545(3) 0.0642(11) Uani 1 1 d . . .
H17 H 0.5055 -0.0285 0.2080 0.077 Uiso 1 1 calc R . .
O3 O 0.20932(14) 0.68288(12) -0.00071(12) 0.0262(4) Uani 1 1 d . . .
O8 O 0.39225(14) 0.59926(14) 0.13455(12) 0.0299(4) Uani 1 1 d . . .
C34 C -0.0807(2) 0.58988(18) 0.14467(17) 0.0234(5) Uani 1 1 d . . .
H30 H -0.0557 0.5292 0.1394 0.028 Uiso 1 1 calc R . .
C29 C -0.0023(2) 0.65468(18) 0.13574(17) 0.0245(5) Uani 1 1 d . . .
C33 C -0.1978(2) 0.6176(2) 0.1617(2) 0.0316(6) Uani 1 1 d . . .
H31 H -0.2520 0.5751 0.1685 0.038 Uiso 1 1 calc R . .
C43 C 0.5522(3) 0.4128(3) 0.4947(2) 0.0451(7) Uani 1 1 d . . .
H43 H 0.5876 0.3540 0.4910 0.054 Uiso 1 1 calc R . .
C41 C 0.4952(3) 0.5703(2) 0.4195(2) 0.0452(7) Uani 1 1 d . . .
H41 H 0.4917 0.6177 0.3657 0.054 Uiso 1 1 calc R . .
C42 C 0.5472(3) 0.4834(3) 0.4142(2) 0.0435(7) Uani 1 1 d . . .
H42 H 0.5792 0.4718 0.3567 0.052 Uiso 1 1 calc R . .
C30 C -0.0366(2) 0.7446(2) 0.1443(3) 0.0465(8) Uani 1 1 d . . .
H34 H 0.0173 0.7865 0.1391 0.056 Uiso 1 1 calc R . .
C40 C 0.2458(3) 0.7076(2) 0.2970(2) 0.0442(7) Uani 1 1 d . . .
H40 H 0.2959 0.6545 0.2964 0.053 Uiso 1 1 calc R . .
C37 C 0.0946(4) 0.8639(2) 0.2969(3) 0.0555(9) Uani 1 1 d . . .
H37 H 0.0438 0.9166 0.2958 0.067 Uiso 1 1 calc R . .
C32 C -0.2339(2) 0.7088(2) 0.1686(3) 0.0528(9) Uani 1 1 d . . .
H32 H -0.3119 0.7277 0.1783 0.063 Uiso 1 1 calc R . .
C19 C 0.6597(3) 0.0636(2) -0.0034(3) 0.0568(10) Uani 1 1 d . . .
H19 H 0.7021 0.0483 -0.0580 0.068 Uiso 1 1 calc R . .
C7 C -0.0815(4) 0.1077(3) 0.1186(4) 0.0721(14) Uani 1 1 d . . .
H7A H -0.1335 0.1622 0.1202 0.108 Uiso 1 1 calc R . .
H7B H -0.1255 0.0519 0.1353 0.108 Uiso 1 1 calc R . .
H7C H -0.0272 0.1172 0.0570 0.108 Uiso 1 1 calc R . .
C21 C 0.6605(3) -0.1248(3) -0.0041(4) 0.0716(13) Uani 1 1 d . . .
H21A H 0.6255 -0.0922 -0.0515 0.107 Uiso 1 1 calc R . .
H21B H 0.6561 -0.1924 0.0089 0.107 Uiso 1 1 calc R . .
H21C H 0.7406 -0.1078 -0.0254 0.107 Uiso 1 1 calc R . .
C31 C -0.1546(3) 0.7714(3) 0.1610(4) 0.0682(13) Uani 1 1 d . . .
H33 H -0.1796 0.8318 0.1670 0.082 Uiso 1 1 calc R . .
C38 C 0.2130(4) 0.8762(3) 0.2602(3) 0.0801(15) Uani 1 1 d . . .
H38 H 0.2422 0.9374 0.2353 0.096 Uiso 1 1 calc R . .
C39 C 0.2896(4) 0.7971(3) 0.2602(3) 0.0696(12) Uani 1 1 d . . .
H39 H 0.3697 0.8053 0.2354 0.083 Uiso 1 1 calc R . .
C35 C 0.1283(3) 0.6961(2) 0.33466(19) 0.0369(6) Uani 1 1 d . . .
H35 H 0.0992 0.6350 0.3607 0.044 Uiso 1 1 calc R . .
C36 C 0.0520(3) 0.7739(2) 0.3348(2) 0.0439(7) Uani 1 1 d . . .
H36 H -0.0279 0.7651 0.3606 0.053 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 Cl1 1.4412(17) . ?
O9 Cl1 1.431(2) . ?
O11 Cl1 1.4277(18) . ?
O2 Se1 1.6934(17) . ?
O2 Te1 2.3294(16) . ?
O1 Te1 1.9925(16) . ?
O1 Te2 2.0025(15) . ?
Te2 C15 2.106(2) . ?
Te2 C22 2.108(2) . ?
Te2 O3 2.3083(16) 2_665 ?
Te1 C8 2.099(2) . ?
Te1 C1 2.101(2) . ?
Se1 O3 1.7018(17) . ?
Se1 C29 1.925(2) . ?
Cl1 O8 1.4465(17) . ?
O5 C11 1.366(3) . ?
O5 C14 1.411(4) . ?
C1 C6 1.380(3) . ?
C1 C2 1.389(4) . ?
C15 C20 1.359(4) . ?
C15 C16 1.377(4) . ?
O7 C25 1.365(3) . ?
O7 C28 1.420(4) . ?
C8 C9 1.381(3) . ?
C8 C13 1.397(3) . ?
C22 C23 1.379(4) . ?
C22 C27 1.393(4) . ?
C13 C12 1.376(4) . ?
C13 H9 0.9300 . ?
C12 C11 1.388(4) . ?
C12 H10 0.9300 . ?
C11 C10 1.378(4) . ?
C6 C5 1.391(4) . ?
C6 H2 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C27 C26 1.383(4) . ?
C27 H27 0.9300 . ?
C18 C19 1.354(5) . ?
C18 O6 1.357(3) . ?
C18 C17 1.390(5) . ?
O6 C21 1.415(5) . ?
C24 C25 1.378(4) . ?
C24 H24 0.9300 . ?
C2 C3 1.386(4) . ?
C2 H6 0.9300 . ?
C10 C9 1.387(4) . ?
C10 H12 0.9300 . ?
C25 C26 1.374(4) . ?
O4 C4 1.371(3) . ?
O4 C7 1.432(4) . ?
C9 H13 0.9300 . ?
C4 C5 1.381(4) . ?
C4 C3 1.385(4) . ?
C5 H3 0.9300 . ?
C26 H26 0.9300 . ?
C20 C19 1.394(4) . ?
C20 H20 0.9300 . ?
C3 H5 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O3 Te2 2.3083(16) 2_665 ?
C34 C29 1.387(3) . ?
C34 C33 1.393(3) . ?
C34 H30 0.9300 . ?
C29 C30 1.376(4) . ?
C33 C32 1.391(4) . ?
C33 H31 0.9300 . ?
C43 C41 1.383(5) 2_666 ?
C43 C42 1.389(5) . ?
C43 H43 0.9300 . ?
C41 C42 1.373(5) . ?
C41 C43 1.383(5) 2_666 ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C30 C31 1.400(4) . ?
C30 H34 0.9300 . ?
C40 C35 1.364(4) . ?
C40 C39 1.366(5) . ?
C40 H40 0.9300 . ?
C37 C36 1.367(5) . ?
C37 C38 1.376(6) . ?
C37 H37 0.9300 . ?
C32 C31 1.378(4) . ?
C32 H32 0.9300 . ?
C19 H19 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H33 0.9300 . ?
C38 C39 1.399(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 O2 Te1 118.23(8) . . ?
Te1 O1 Te2 116.63(8) . . ?
O1 Te2 C15 89.40(8) . . ?
O1 Te2 C22 89.40(8) . . ?
C15 Te2 C22 98.73(9) . . ?
O1 Te2 O3 169.64(6) . 2_665 ?
C15 Te2 O3 84.79(8) . 2_665 ?
C22 Te2 O3 83.03(8) . 2_665 ?
O1 Te1 C8 89.01(8) . . ?
O1 Te1 C1 92.80(8) . . ?
C8 Te1 C1 96.04(9) . . ?
O1 Te1 O2 171.68(6) . . ?
C8 Te1 O2 85.68(7) . . ?
C1 Te1 O2 81.42(8) . . ?
O2 Se1 O3 105.29(9) . . ?
O2 Se1 C29 98.98(9) . . ?
O3 Se1 C29 97.71(9) . . ?
O11 Cl1 O9 109.98(13) . . ?
O11 Cl1 O10 109.90(12) . . ?
O9 Cl1 O10 109.16(12) . . ?
O11 Cl1 O8 109.37(11) . . ?
O9 Cl1 O8 109.46(12) . . ?
O10 Cl1 O8 108.96(11) . . ?
C11 O5 C14 117.8(2) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 Te1 120.44(18) . . ?
C2 C1 Te1 119.26(18) . . ?
C20 C15 C16 119.1(3) . . ?
C20 C15 Te2 120.61(19) . . ?
C16 C15 Te2 120.3(2) . . ?
C25 O7 C28 118.1(2) . . ?
C9 C8 C13 119.5(2) . . ?
C9 C8 Te1 119.52(17) . . ?
C13 C8 Te1 120.94(17) . . ?
C23 C22 C27 119.1(2) . . ?
C23 C22 Te2 121.57(19) . . ?
C27 C22 Te2 119.30(18) . . ?
C12 C13 C8 119.9(2) . . ?
C12 C13 H9 120.0 . . ?
C8 C13 H9 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H10 119.9 . . ?
C11 C12 H10 119.9 . . ?
O5 C11 C10 124.7(2) . . ?
O5 C11 C12 115.0(2) . . ?
C10 C11 C12 120.3(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H2 119.6 . . ?
C5 C6 H2 119.6 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C26 C27 C22 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C19 C18 O6 125.3(3) . . ?
C19 C18 C17 118.6(3) . . ?
O6 C18 C17 116.1(3) . . ?
C18 O6 C21 117.3(3) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H6 120.5 . . ?
C1 C2 H6 120.5 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H12 120.2 . . ?
C9 C10 H12 120.2 . . ?
O7 C25 C26 115.2(3) . . ?
O7 C25 C24 125.0(3) . . ?
C26 C25 C24 119.8(3) . . ?
C4 O4 C7 117.4(3) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H13 119.7 . . ?
C10 C9 H13 119.7 . . ?
O4 C4 C5 124.3(3) . . ?
O4 C4 C3 115.2(3) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H3 120.5 . . ?
C6 C5 H3 120.5 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H5 119.7 . . ?
C2 C3 H5 119.7 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C28 H28A 109.5 . . ?
O7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
Se1 O3 Te2 119.72(8) . 2_665 ?
C29 C34 C33 118.5(2) . . ?
C29 C34 H30 120.7 . . ?
C33 C34 H30 120.7 . . ?
C30 C29 C34 122.2(2) . . ?
C30 C29 Se1 116.93(19) . . ?
C34 C29 Se1 120.82(18) . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H31 119.9 . . ?
C34 C33 H31 119.9 . . ?
C41 C43 C42 120.3(3) 2_666 . ?
C41 C43 H43 119.8 2_666 . ?
C42 C43 H43 119.8 . . ?
C42 C41 C43 119.7(3) . 2_666 ?
C42 C41 H41 120.1 . . ?
C43 C41 H41 120.1 2_666 . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 H34 120.8 . . ?
C31 C30 H34 120.8 . . ?
C35 C40 C39 119.9(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H33 119.8 . . ?
C30 C31 H33 119.8 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C40 C35 C36 121.1(3) . . ?
C40 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.832
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.088
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.057 0.000 0.500 500.6 144.6
2 0.086 0.960 0.058 14.9 0.5
3 0.914 0.040 0.942 14.8 0.5
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1026969'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H84 B2 F8 O14 Se2 Te4'
_chemical_formula_sum            'C86 H84 B2 F8 O14 Se2 Te4'
_chemical_formula_weight         2183.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   12.1225(9)
_cell_length_b                   14.7726(11)
_cell_length_c                   15.9277(12)
_cell_angle_alpha                71.2340(10)
_cell_angle_beta                 70.0790(10)
_cell_angle_gamma                82.4160(10)
_cell_volume                     2538.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6801
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1070
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_T_max  0.7747
_exptl_absorpt_process_details   brukarsadbas

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25469
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9431
_reflns_number_gt                8845
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0259P)²+1.4695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9431
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.4168(3) 0.1035(2) 0.1191(3) 0.0635(10) Uani 1 1 d . . .
H7A H 0.3688 0.1609 0.1162 0.095 Uiso 1 1 calc R . .
H7B H 0.3680 0.0495 0.1388 0.095 Uiso 1 1 calc R . .
H7C H 0.4723 0.1078 0.0583 0.095 Uiso 1 1 calc R . .
C35 C 0.3677(2) 0.30622(17) 0.66825(15) 0.0321(5) Uani 1 1 d . . .
H35 H 0.3972 0.3676 0.6437 0.039 Uiso 1 1 calc R . .
C36 C 0.4443(2) 0.22781(18) 0.66654(17) 0.0357(5) Uani 1 1 d . . .
H36 H 0.5249 0.2366 0.6411 0.043 Uiso 1 1 calc R . .
C40 C 0.2484(2) 0.29376(18) 0.70596(17) 0.0384(6) Uani 1 1 d . . .
H40 H 0.1976 0.3466 0.7073 0.046 Uiso 1 1 calc R . .
C37 C 0.4011(2) 0.13749(18) 0.70231(19) 0.0447(6) Uani 1 1 d . . .
H37 H 0.4523 0.0847 0.7019 0.054 Uiso 1 1 calc R . .
C38 C 0.2811(3) 0.1248(2) 0.7392(2) 0.0559(8) Uani 1 1 d . . .
H38 H 0.2515 0.0636 0.7625 0.067 Uiso 1 1 calc R . .
C39 C 0.2048(2) 0.2038(2) 0.7414(2) 0.0511(7) Uani 1 1 d . . .
H39 H 0.1242 0.1953 0.7670 0.061 Uiso 1 1 calc R . .
O1 O 0.93088(11) 0.30503(9) 0.16961(9) 0.0192(3) Uani 1 1 d . . .
C23 C 1.0398(2) 0.10969(17) 0.15844(16) 0.0391(6) Uani 1 1 d . . .
H23 H 0.9986 0.1254 0.2131 0.047 Uiso 1 1 calc R . .
Te2 Te 1.095899(10) 0.321178(8) 0.082136(8) 0.01614(4) Uani 1 1 d . . .
Te1 Te 0.812789(10) 0.404442(8) 0.135269(8) 0.01695(4) Uani 1 1 d . . .
Se1 Se 0.656722(15) 0.620138(13) 0.114592(13) 0.01744(5) Uani 1 1 d . . .
O6 O 0.61397(13) 0.41918(11) 0.54674(10) 0.0292(3) Uani 1 1 d . . .
C1 C 0.69749(16) 0.30172(14) 0.15044(14) 0.0203(4) Uani 1 1 d . . .
C22 C 1.09802(16) 0.17958(13) 0.07924(13) 0.0181(4) Uani 1 1 d . . .
C15 C 1.15577(17) 0.29430(13) 0.19806(14) 0.0202(4) Uani 1 1 d . . .
O4 O 1.25624(15) 0.23820(12) 0.43368(11) 0.0372(4) Uani 1 1 d . . .
C8 C 0.74735(16) 0.40727(13) 0.27478(13) 0.0180(4) Uani 1 1 d . . .
C13 C 0.62733(17) 0.40817(15) 0.32102(14) 0.0231(4) Uani 1 1 d . . .
H13 H 0.5749 0.4061 0.2905 0.028 Uiso 1 1 calc R . .
C12 C 0.58543(17) 0.41205(15) 0.41198(14) 0.0250(4) Uani 1 1 d . . .
H12 H 0.5051 0.4126 0.4428 0.030 Uiso 1 1 calc R . .
C11 C 0.66428(17) 0.41508(14) 0.45736(14) 0.0219(4) Uani 1 1 d . . .
C20 C 1.26355(18) 0.32514(15) 0.18763(15) 0.0265(4) Uani 1 1 d . . .
H20 H 1.3117 0.3575 0.1286 0.032 Uiso 1 1 calc R . .
C10 C 0.78360(18) 0.41470(16) 0.41151(14) 0.0266(4) Uani 1 1 d . . .
H10 H 0.8360 0.4171 0.4419 0.032 Uiso 1 1 calc R . .
C9 C 0.82531(17) 0.41069(14) 0.32020(14) 0.0226(4) Uani 1 1 d . . .
H9 H 0.9057 0.4103 0.2894 0.027 Uiso 1 1 calc R . .
C2 C 0.68602(19) 0.21607(15) 0.22203(15) 0.0271(4) Uani 1 1 d . . .
H2 H 0.7285 0.2049 0.2634 0.033 Uiso 1 1 calc R . .
C19 C 1.30059(19) 0.30791(16) 0.26543(16) 0.0289(5) Uani 1 1 d . . .
H19 H 1.3732 0.3289 0.2582 0.035 Uiso 1 1 calc R . .
O7 O 0.47826(17) 0.09201(12) 0.18447(15) 0.0511(5) Uani 1 1 d . . .
O5 O 1.09868(17) -0.10092(11) 0.08147(14) 0.0470(5) Uani 1 1 d . . .
C16 C 1.08290(19) 0.24781(15) 0.28697(15) 0.0277(5) Uani 1 1 d . . .
H16 H 1.0092 0.2286 0.2946 0.033 Uiso 1 1 calc R . .
C25 C 1.1019(2) -0.00699(15) 0.07532(18) 0.0321(5) Uani 1 1 d . . .
C18 C 1.2296(2) 0.25993(15) 0.35272(16) 0.0289(5) Uani 1 1 d . . .
C27 C 1.1550(2) 0.15574(17) -0.00164(16) 0.0346(5) Uani 1 1 d . . .
H27 H 1.1927 0.2028 -0.0557 0.042 Uiso 1 1 calc R . .
C6 C 0.63502(18) 0.31780(15) 0.08863(15) 0.0251(4) Uani 1 1 d . . .
H6 H 0.6430 0.3752 0.0408 0.030 Uiso 1 1 calc R . .
C4 C 0.5488(2) 0.16438(16) 0.16890(18) 0.0341(5) Uani 1 1 d . . .
C17 C 1.1199(2) 0.23019(16) 0.36358(16) 0.0322(5) Uani 1 1 d . . .
H17 H 1.0715 0.1983 0.4228 0.039 Uiso 1 1 calc R . .
C5 C 0.5610(2) 0.24979(16) 0.09700(17) 0.0314(5) Uani 1 1 d . . .
H5 H 0.5196 0.2610 0.0549 0.038 Uiso 1 1 calc R . .
C21 C 1.3619(2) 0.27438(19) 0.42902(18) 0.0420(6) Uani 1 1 d . . .
H21A H 1.4279 0.2463 0.3910 0.063 Uiso 1 1 calc R . .
H21B H 1.3673 0.2586 0.4909 0.063 Uiso 1 1 calc R . .
H21C H 1.3619 0.3426 0.4021 0.063 Uiso 1 1 calc R . .
C14 C 0.6899(2) 0.4238(2) 0.59619(17) 0.0451(7) Uani 1 1 d . . .
H14A H 0.7403 0.3678 0.6012 0.068 Uiso 1 1 calc R . .
H14B H 0.6441 0.4271 0.6576 0.068 Uiso 1 1 calc R . .
H14C H 0.7368 0.4797 0.5631 0.068 Uiso 1 1 calc R . .
C3 C 0.6118(2) 0.14779(16) 0.23169(17) 0.0339(5) Uani 1 1 d . . .
H3 H 0.6036 0.0907 0.2799 0.041 Uiso 1 1 calc R . .
C24 C 1.0423(3) 0.01671(17) 0.15692(18) 0.0465(7) Uani 1 1 d . . .
H24 H 1.0039 -0.0303 0.2108 0.056 Uiso 1 1 calc R . .
C28 C 1.1551(2) -0.1275(2) -0.0022(3) 0.0571(8) Uani 1 1 d . . .
H28A H 1.1162 -0.0956 -0.0476 0.086 Uiso 1 1 calc R . .
H28B H 1.1513 -0.1955 0.0116 0.086 Uiso 1 1 calc R . .
H28C H 1.2357 -0.1093 -0.0267 0.086 Uiso 1 1 calc R . .
C26 C 1.1573(2) 0.06220(18) -0.00395(19) 0.0401(6) Uani 1 1 d . . .
H26 H 1.1963 0.0469 -0.0592 0.048 Uiso 1 1 calc R . .
F1 F 0.89365(10) 0.59874(9) 0.13060(8) 0.0291(3) Uani 1 1 d . . .
F4 F 1.01915(10) 0.62863(10) 0.19537(9) 0.0346(3) Uani 1 1 d . . .
O2 O 0.65390(11) 0.50562(9) 0.11445(10) 0.0218(3) Uani 1 1 d . . .
O3 O 1.29358(11) 0.31504(10) 0.00050(9) 0.0230(3) Uani 1 1 d . . .
F3 F 1.05548(12) 0.50343(9) 0.13613(10) 0.0400(3) Uani 1 1 d . . .
C34 C 0.41390(17) 0.58701(15) 0.14583(13) 0.0216(4) Uani 1 1 d . . .
H34 H 0.4399 0.5264 0.1405 0.026 Uiso 1 1 calc R . .
C29 C 0.49205(16) 0.65272(14) 0.13665(14) 0.0214(4) Uani 1 1 d . . .
B1 B 1.01144(18) 0.59681(15) 0.12575(15) 0.0186(4) Uani 1 1 d . . .
C30 C 0.45577(19) 0.74299(17) 0.14540(19) 0.0366(6) Uani 1 1 d . . .
H30 H 0.5093 0.7854 0.1408 0.044 Uiso 1 1 calc R . .
C32 C 0.25840(19) 0.70410(18) 0.1700(2) 0.0406(6) Uani 1 1 d . . .
H32 H 0.1795 0.7218 0.1806 0.049 Uiso 1 1 calc R . .
C31 C 0.3379(2) 0.76885(18) 0.1612(2) 0.0506(7) Uani 1 1 d . . .
H31 H 0.3120 0.8297 0.1658 0.061 Uiso 1 1 calc R . .
F2 F 1.07435(10) 0.65446(9) 0.03819(8) 0.0288(3) Uani 1 1 d . . .
C33 C 0.29592(18) 0.61351(16) 0.16313(15) 0.0282(5) Uani 1 1 d . . .
H33 H 0.2420 0.5702 0.1701 0.034 Uiso 1 1 calc R . .
C42 C 0.0500(2) 0.4792(2) 0.41622(17) 0.0409(6) Uani 1 1 d . . .
H42 H 0.0837 0.4648 0.3600 0.049 Uiso 1 1 calc R . .
C43 C 0.0508(2) 0.41153(19) 0.49906(19) 0.0421(6) Uani 1 1 d . . .
H43 H 0.0854 0.3516 0.4984 0.051 Uiso 1 1 calc R . .
C41 C -0.0008(2) 0.56815(19) 0.41692(18) 0.0418(6) Uani 1 1 d . . .
H41 H -0.0015 0.6142 0.3612 0.050 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 O7 1.433(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C35 C40 1.376(3) . ?
C35 C36 1.387(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.368(4) . ?
C36 H36 0.9300 . ?
C40 C39 1.365(4) . ?
C40 H40 0.9300 . ?
C37 C38 1.384(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
O1 Te1 1.9917(13) . ?
O1 Te2 2.0032(12) . ?
C23 C24 1.378(3) . ?
C23 C22 1.380(3) . ?
C23 H23 0.9300 . ?
Te2 C22 2.1037(18) . ?
Te2 C15 2.1117(19) . ?
Te2 O3 2.3102(13) . ?
Te1 C1 2.0996(19) . ?
Te1 C8 2.1021(18) . ?
Te1 O2 2.3260(13) . ?
Se1 O2 1.6974(13) . ?
Se1 O3 1.7061(13) 2_765 ?
Se1 C29 1.9280(19) . ?
O6 C11 1.363(2) . ?
O6 C14 1.421(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.389(3) . ?
C22 C27 1.372(3) . ?
C15 C20 1.379(3) . ?
C15 C16 1.393(3) . ?
O4 C18 1.364(3) . ?
O4 C21 1.422(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.389(3) . ?
C13 C12 1.380(3) . ?
C13 H13 0.9300 . ?
C12 C11 1.393(3) . ?
C12 H12 0.9300 . ?
C11 C10 1.381(3) . ?
C20 C19 1.396(3) . ?
C20 H20 0.9300 . ?
C10 C9 1.386(3) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C19 C18 1.374(3) . ?
C19 H19 0.9300 . ?
O7 C4 1.365(3) . ?
O5 C25 1.364(3) . ?
O5 C28 1.429(4) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9300 . ?
C25 C26 1.365(3) . ?
C25 C24 1.386(4) . ?
C18 C17 1.393(3) . ?
C27 C26 1.390(3) . ?
C27 H27 0.9300 . ?
C6 C5 1.379(3) . ?
C6 H6 0.9300 . ?
C4 C5 1.389(3) . ?
C4 C3 1.399(3) . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3 H3 0.9300 . ?
C24 H24 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26 0.9300 . ?
F1 B1 1.400(2) . ?
F4 B1 1.370(2) . ?
O3 Se1 1.7060(13) 2_765 ?
F3 B1 1.391(2) . ?
C34 C29 1.385(3) . ?
C34 C33 1.388(3) . ?
C34 H34 0.9300 . ?
C29 C30 1.383(3) . ?
B1 F2 1.391(2) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9300 . ?
C32 C33 1.382(3) . ?
C32 C31 1.388(3) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C42 C43 1.378(4) . ?
C42 C41 1.378(4) . ?
C42 H42 0.9300 . ?
C43 C41 1.381(4) 2_566 ?
C43 H43 0.9300 . ?
C41 C43 1.381(4) 2_566 ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C40 C35 C36 120.4(2) . . ?
C40 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C39 C40 C35 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C36 C37 C38 119.8(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
Te1 O1 Te2 116.86(6) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
O1 Te2 C22 89.40(6) . . ?
O1 Te2 C15 89.14(7) . . ?
C22 Te2 C15 98.67(7) . . ?
O1 Te2 O3 169.65(5) . . ?
C22 Te2 O3 84.37(6) . . ?
C15 Te2 O3 83.66(6) . . ?
O1 Te1 C1 92.46(6) . . ?
O1 Te1 C8 88.99(6) . . ?
C1 Te1 C8 96.13(7) . . ?
O1 Te1 O2 171.26(5) . . ?
C1 Te1 O2 81.39(6) . . ?
C8 Te1 O2 85.52(6) . . ?
O2 Se1 O3 105.16(7) . 2_765 ?
O2 Se1 C29 98.74(7) . . ?
O3 Se1 C29 97.98(7) 2_765 . ?
C11 O6 C14 117.56(16) . . ?
C6 C1 C2 119.85(18) . . ?
C6 C1 Te1 120.52(15) . . ?
C2 C1 Te1 119.62(14) . . ?
C27 C22 C23 119.05(19) . . ?
C27 C22 Te2 120.67(15) . . ?
C23 C22 Te2 120.27(15) . . ?
C20 C15 C16 119.61(18) . . ?
C20 C15 Te2 121.19(15) . . ?
C16 C15 Te2 119.15(14) . . ?
C18 O4 C21 117.59(18) . . ?
C9 C8 C13 119.77(17) . . ?
C9 C8 Te1 119.30(13) . . ?
C13 C8 Te1 120.92(14) . . ?
C12 C13 C8 120.35(18) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C13 C12 C11 119.59(18) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O6 C11 C10 124.79(18) . . ?
O6 C11 C12 114.95(17) . . ?
C10 C11 C12 120.25(18) . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C11 C10 C9 119.97(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C8 120.07(18) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C3 C2 C1 119.99(19) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C4 O7 C7 117.3(2) . . ?
C25 O5 C28 117.1(2) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O5 C25 C26 124.8(2) . . ?
O5 C25 C24 115.4(2) . . ?
C26 C25 C24 119.8(2) . . ?
O4 C18 C19 125.5(2) . . ?
O4 C18 C17 114.7(2) . . ?
C19 C18 C17 119.88(19) . . ?
C22 C27 C26 121.0(2) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O7 C4 C5 124.8(2) . . ?
O7 C4 C3 115.2(2) . . ?
C5 C4 C3 120.0(2) . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
Se1 O2 Te1 118.00(7) . . ?
Se1 O3 Te2 119.24(7) 2_765 . ?
C29 C34 C33 118.64(19) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C30 C29 C34 122.00(18) . . ?
C30 C29 Se1 117.08(15) . . ?
C34 C29 Se1 120.89(15) . . ?
F4 B1 F3 110.25(17) . . ?
F4 B1 F2 110.93(17) . . ?
F3 B1 F2 108.81(16) . . ?
F4 B1 F1 109.42(16) . . ?
F3 B1 F1 108.74(16) . . ?
F2 B1 F1 108.65(16) . . ?
C29 C30 C31 118.6(2) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C41 120.6(3) . 2_566 ?
C42 C43 H43 119.7 . . ?
C41 C43 H43 119.7 2_566 . ?
C42 C41 C43 119.5(2) . 2_566 ?
C42 C41 H41 120.2 . . ?
C43 C41 H41 120.2 2_566 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.062
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.038 0.000 0.500 533.7 118.3
2 0.410 1.029 -0.045 20.8 -0.4
3 0.433 0.458 0.036 6.9 -0.5
4 0.590 0.971 0.046 21.5 -0.5
5 0.570 0.544 0.962 7.1 -0.5
_platon_squeeze_details          
;
;


