# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2-3Te
_database_code_depnum_ccdc_archive 'CCDC 1509047'
_audit_update_record             
;
2016-10-08 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2-3Te
;
_chemical_name_common            2-3Te
_chemical_melting_point          410
_chemical_formula_moiety         'C30 H30 O6 Te3'
_chemical_formula_sum            'C30 H30 O6 Te3'
_chemical_formula_weight         869.34

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   15.5616(4)
_cell_length_b                   24.9422(5)
_cell_length_c                   15.8574(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.681(3)
_cell_angle_gamma                90.00
_cell_volume                     5954.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8036
_cell_measurement_theta_min      3.112
_cell_measurement_theta_max      26.543

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystals of compound 2-2Te were obtained by slow
evaporation of its dichloromethane solution at the room
temperature. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31009
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         28.52
_reflns_number_total             13674
_reflns_number_gt                8155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3w
_computing_publication_material  Ortep3w

_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)+(0.0520P)²+37.4632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13674
_refine_ls_number_parameters     703
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.3265(6) 0.1905(3) -0.0785(5) 0.0446(19) Uani 1 1 d . . .
C2A C 0.3988(6) 0.1565(3) -0.0734(5) 0.0429(19) Uani 1 1 d . . .
C3A C 0.4842(6) 0.1785(4) -0.0725(5) 0.047(2) Uani 1 1 d . . .
C4A C 0.4948(5) 0.2337(4) -0.0766(5) 0.045(2) Uani 1 1 d . . .
C5A C 0.4194(6) 0.2684(3) -0.0830(5) 0.046(2) Uani 1 1 d . . .
C6A C 0.3370(6) 0.2469(3) -0.0832(5) 0.0436(19) Uani 1 1 d . . .
C7A C 0.2431(6) 0.1681(4) -0.0823(6) 0.052(2) Uani 1 1 d . . .
C8A C 0.2341(6) 0.1124(4) -0.0800(6) 0.058(2) Uani 1 1 d . . .
C9A C 0.3072(6) 0.0794(4) -0.0743(6) 0.049(2) Uani 1 1 d . . .
C10A C 0.3904(6) 0.1007(4) -0.0697(6) 0.050(2) Uani 1 1 d . . .
C11A C 0.5566(6) 0.1438(4) -0.0679(6) 0.054(2) Uani 1 1 d . . .
C12A C 0.6387(6) 0.1667(4) -0.0694(7) 0.059(2) Uani 1 1 d . . .
C13A C 0.6473(6) 0.2232(4) -0.0745(7) 0.060(3) Uani 1 1 d . . .
C14A C 0.5761(6) 0.2563(4) -0.0783(7) 0.056(2) Uani 1 1 d . . .
C15A C 0.4309(7) 0.3242(4) -0.0909(6) 0.056(2) Uani 1 1 d . . .
C17A C 0.3576(6) 0.3567(4) -0.1003(6) 0.053(2) Uani 1 1 d . . .
C18A C 0.2728(6) 0.3353(4) -0.1029(6) 0.055(2) Uani 1 1 d . . .
C19A C 0.1373(8) 0.0624(6) -0.0174(10) 0.101(5) Uani 1 1 d D . .
H19A H 0.1730 0.0776 0.0382 0.122 Uiso 1 1 calc R . .
H19B H 0.1530 0.0242 -0.0207 0.122 Uiso 1 1 calc R . .
C20A C 0.0385(9) 0.0691(8) -0.0251(11) 0.144(7) Uani 1 1 d D . .
H20A H 0.0226 0.0500 0.0228 0.216 Uiso 1 1 calc R . .
H20B H 0.0046 0.0543 -0.0809 0.216 Uiso 1 1 calc R . .
H20C H 0.0246 0.1073 -0.0222 0.216 Uiso 1 1 calc R . .
C21A C 0.2568(10) -0.0008(6) -0.1532(10) 0.113(5) Uani 1 1 d D . .
H21A H 0.2054 -0.0216 -0.1450 0.136 Uiso 1 1 calc R . .
H21B H 0.2334 0.0279 -0.1961 0.136 Uiso 1 1 calc R . .
C22A C 0.3101(18) -0.0346(13) -0.1881(18) 0.35(3) Uani 1 1 d D . .
H22A H 0.2750 -0.0496 -0.2433 0.522 Uiso 1 1 calc R . .
H22B H 0.3325 -0.0637 -0.1470 0.522 Uiso 1 1 calc R . .
H22C H 0.3602 -0.0142 -0.1986 0.522 Uiso 1 1 calc R . .
C23A C 0.7151(10) 0.0992(11) -0.1189(15) 0.267(19) Uani 1 1 d D . .
H23A H 0.6966 0.1163 -0.1771 0.321 Uiso 1 1 calc R . .
H23B H 0.6704 0.0713 -0.1164 0.321 Uiso 1 1 calc R . .
C24A C 0.8003(9) 0.0727(7) -0.1116(11) 0.129(6) Uani 1 1 d D . .
H24A H 0.7943 0.0463 -0.1586 0.194 Uiso 1 1 calc R . .
H24B H 0.8188 0.0544 -0.0551 0.194 Uiso 1 1 calc R . .
H24C H 0.8450 0.0994 -0.1161 0.194 Uiso 1 1 calc R . .
C25A C 0.7758(12) 0.2343(9) -0.1185(18) 0.37(3) Uani 1 1 d D . .
H25A H 0.7538 0.2559 -0.1721 0.442 Uiso 1 1 calc R . .
H25B H 0.7680 0.1962 -0.1358 0.442 Uiso 1 1 calc R . .
C26A C 0.8732(8) 0.2446(8) -0.0861(10) 0.132(7) Uani 1 1 d D . .
H26A H 0.9035 0.2330 -0.1301 0.198 Uiso 1 1 calc R . .
H26B H 0.8966 0.2244 -0.0320 0.198 Uiso 1 1 calc R . .
H26C H 0.8834 0.2829 -0.0747 0.198 Uiso 1 1 calc R . .
C27A C 0.3636(9) 0.4467(4) -0.0505(9) 0.087(4) Uani 1 1 d D . .
H27A H 0.4088 0.4369 0.0034 0.104 Uiso 1 1 calc R . .
H27B H 0.3043 0.4456 -0.0383 0.104 Uiso 1 1 calc R . .
C28A C 0.3821(11) 0.5026(4) -0.0803(9) 0.106(5) Uani 1 1 d D . .
H28A H 0.3800 0.5286 -0.0345 0.158 Uiso 1 1 calc R . .
H28B H 0.3370 0.5118 -0.1337 0.158 Uiso 1 1 calc R . .
H28C H 0.4410 0.5033 -0.0918 0.158 Uiso 1 1 calc R . .
C29A C 0.1248(8) 0.3612(4) -0.0988(9) 0.085(4) Uani 1 1 d D . .
H29A H 0.1353 0.3469 -0.0389 0.102 Uiso 1 1 calc R . .
H29B H 0.0909 0.3344 -0.1400 0.102 Uiso 1 1 calc R . .
C30A C 0.0751(9) 0.4130(5) -0.1069(11) 0.114(5) Uani 1 1 d D . .
H30A H 0.0177 0.4071 -0.0934 0.172 Uiso 1 1 calc R . .
H30B H 0.0652 0.4266 -0.1665 0.172 Uiso 1 1 calc R . .
H30C H 0.1097 0.4391 -0.0659 0.172 Uiso 1 1 calc R . .
C42 C 0.2619(6) 0.2803(4) -0.0918(6) 0.049(2) Uani 1 1 d . . .
O1A O 0.1510(5) 0.0912(3) -0.0891(5) 0.078(2) Uani 1 1 d . . .
O2A O 0.3006(4) 0.0241(2) -0.0708(5) 0.0618(17) Uani 1 1 d . . .
O3A O 0.7130(4) 0.1354(3) -0.0603(5) 0.0675(19) Uani 1 1 d . . .
O4A O 0.7290(6) 0.2434(4) -0.0712(9) 0.134(5) Uani 1 1 d D . .
O5A O 0.3669(5) 0.4102(3) -0.1192(5) 0.070(2) Uani 1 1 d . . .
O6A O 0.2068(5) 0.3729(3) -0.1188(5) 0.074(2) Uani 1 1 d . . .
Te1A Te 0.15021(4) 0.23046(3) -0.09331(5) 0.0636(2) Uani 1 1 d . . .
Te2A Te 0.51371(5) 0.06412(3) -0.06198(5) 0.06120(19) Uani 1 1 d . . .
Te3A Te 0.56401(5) 0.34054(3) -0.08718(6) 0.0739(2) Uani 1 1 d . . .
C1B C 0.2435(6) 0.2754(3) 0.1611(6) 0.050(2) Uani 1 1 d . . .
C2B C 0.3104(7) 0.3131(4) 0.1639(7) 0.058(2) Uani 1 1 d . . .
C3B C 0.2879(6) 0.3687(4) 0.1575(6) 0.055(2) Uani 1 1 d . . .
C4B C 0.1990(6) 0.3846(4) 0.1488(7) 0.057(2) Uani 1 1 d . . .
C5B C 0.1316(6) 0.3458(4) 0.1472(6) 0.052(2) Uani 1 1 d . . .
C6B C 0.1531(6) 0.2916(4) 0.1539(6) 0.053(2) Uani 1 1 d . . .
C7B C 0.2631(8) 0.2221(4) 0.1715(7) 0.065(3) Uani 1 1 d . . .
C8B C 0.3532(8) 0.2054(4) 0.1846(9) 0.078(3) Uani 1 1 d . . .
C9B C 0.4194(8) 0.2425(4) 0.1838(9) 0.078(3) Uani 1 1 d . . .
C10B C 0.3988(7) 0.2973(4) 0.1725(7) 0.066(3) Uani 1 1 d . . .
C11B C 0.3538(7) 0.4064(4) 0.1638(7) 0.061(3) Uani 1 1 d . . .
C12B C 0.3328(7) 0.4608(4) 0.1612(7) 0.068(3) Uani 1 1 d . . .
C13B C 0.2445(8) 0.4771(4) 0.1517(8) 0.070(3) Uani 1 1 d . . .
C14B C 0.1777(7) 0.4393(4) 0.1459(7) 0.061(3) Uani 1 1 d . . .
C15B C 0.0452(6) 0.3624(4) 0.1415(6) 0.057(2) Uani 1 1 d . . .
C16B C -0.0197(7) 0.3253(4) 0.1434(6) 0.057(2) Uani 1 1 d . . .
C17B C 0.0005(7) 0.2698(4) 0.1511(6) 0.059(2) Uani 1 1 d . . .
C18B C 0.0879(7) 0.2530(4) 0.1561(7) 0.062(3) Uani 1 1 d . . .
C19B C 0.3883(14) 0.1243(6) 0.1466(11) 0.145(8) Uani 1 1 d D . .
H19C H 0.4465 0.1334 0.1359 0.174 Uiso 1 1 calc R . .
H19D H 0.3415 0.1331 0.0934 0.174 Uiso 1 1 calc R . .
C20B C 0.3853(10) 0.0633(4) 0.1663(9) 0.095(4) Uani 1 1 d D . .
H20D H 0.3939 0.0428 0.1164 0.143 Uiso 1 1 calc R . .
H20E H 0.3275 0.0543 0.1766 0.143 Uiso 1 1 calc R . .
H20F H 0.4326 0.0545 0.2182 0.143 Uiso 1 1 calc R . .
C21B C 0.5569(12) 0.2442(7) 0.1530(8) 0.145(8) Uani 1 1 d D . .
H21C H 0.5791 0.2799 0.1760 0.174 Uiso 1 1 calc R . .
H21D H 0.5214 0.2486 0.0921 0.174 Uiso 1 1 calc R . .
C22B C 0.6345(8) 0.2065(6) 0.1562(8) 0.103(5) Uani 1 1 d D . .
H22D H 0.6724 0.2214 0.1212 0.155 Uiso 1 1 calc R . .
H22E H 0.6118 0.1714 0.1326 0.155 Uiso 1 1 calc R . .
H22F H 0.6691 0.2023 0.2167 0.155 Uiso 1 1 calc R . .
C23B C 0.4151(9) 0.5307(5) 0.2460(9) 0.099(4) Uani 1 1 d D . .
H23C H 0.3892 0.5132 0.2900 0.119 Uiso 1 1 calc R . .
H23D H 0.3862 0.5661 0.2315 0.119 Uiso 1 1 calc R . .
C24B C 0.5120(10) 0.5376(7) 0.2812(10) 0.124(6) Uani 1 1 d D . .
H24D H 0.5234 0.5595 0.3342 0.186 Uiso 1 1 calc R . .
H24E H 0.5368 0.5555 0.2376 0.186 Uiso 1 1 calc R . .
H24F H 0.5400 0.5024 0.2950 0.186 Uiso 1 1 calc R . .
C25B C 0.2141(10) 0.5568(4) 0.0700(9) 0.103(5) Uani 1 1 d D . .
H25C H 0.1684 0.5385 0.0241 0.123 Uiso 1 1 calc R . .
H25D H 0.2713 0.5556 0.0534 0.123 Uiso 1 1 calc R . .
C26B C 0.1872(9) 0.6138(5) 0.0803(10) 0.102(4) Uani 1 1 d D . .
H26D H 0.1810 0.6331 0.0252 0.153 Uiso 1 1 calc R . .
H26E H 0.2328 0.6313 0.1262 0.153 Uiso 1 1 calc R . .
H26F H 0.1304 0.6143 0.0963 0.153 Uiso 1 1 calc R . .
C27B C -0.1368(8) 0.3462(6) 0.2074(7) 0.086(4) Uani 1 1 d D . .
H27C H -0.1008 0.3727 0.2480 0.103 Uiso 1 1 calc R . .
H27D H -0.1309 0.3110 0.2370 0.103 Uiso 1 1 calc R . .
C28B C -0.2316(7) 0.3631(5) 0.1830(8) 0.083(4) Uani 1 1 d D . .
H28D H -0.2533 0.3660 0.2357 0.125 Uiso 1 1 calc R . .
H28E H -0.2669 0.3364 0.1437 0.125 Uiso 1 1 calc R . .
H28F H -0.2369 0.3980 0.1537 0.125 Uiso 1 1 calc R . .
C29B C -0.0653(12) 0.1864(7) 0.1631(17) 0.221(14) Uani 1 1 d D . .
H29C H -0.0214 0.1792 0.2191 0.265 Uiso 1 1 calc R . .
H29D H -0.0435 0.1691 0.1162 0.265 Uiso 1 1 calc R . .
C30B C -0.1510(10) 0.1620(7) 0.1655(12) 0.133(6) Uani 1 1 d D . .
H30D H -0.1430 0.1234 0.1765 0.199 Uiso 1 1 calc R . .
H30E H -0.1943 0.1677 0.1095 0.199 Uiso 1 1 calc R . .
H30F H -0.1728 0.1786 0.2122 0.199 Uiso 1 1 calc R . .
O1B O 0.3765(7) 0.1518(3) 0.2105(6) 0.100(3) Uani 1 1 d . . .
O2B O 0.5053(5) 0.2224(3) 0.2030(6) 0.086(2) Uani 1 1 d . . .
O3B O 0.4005(5) 0.4980(3) 0.1690(6) 0.085(2) Uani 1 1 d D . .
O4B O 0.2227(5) 0.5310(3) 0.1530(5) 0.079(2) Uani 1 1 d D . .
O5B O -0.1067(4) 0.3428(3) 0.1316(4) 0.0660(18) Uani 1 1 d . . .
O6B O -0.0702(6) 0.2381(4) 0.1496(7) 0.100(3) Uani 1 1 d D . .
Te1B Te 0.15020(6) 0.17702(3) 0.17364(7) 0.0828(3) Uani 1 1 d . . .
Te2B Te 0.47734(5) 0.36722(3) 0.18129(7) 0.0835(3) Uani 1 1 d . . .
Te3B Te 0.04048(5) 0.44750(3) 0.13716(5) 0.0681(2) Uani 1 1 d . . .


_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
C1A C2A 1.395(11) . ?
C1A C7A 1.399(12) . ?
C1A C6A 1.422(12) . ?
C2A C10A 1.400(12) . ?
C2A C3A 1.434(12) . ?
C3A C4A 1.390(12) . ?
C3A C11A 1.407(12) . ?
C4A C14A 1.393(11) . ?
C4A C5A 1.441(12) . ?
C5A C6A 1.388(12) . ?
C5A C15A 1.411(12) . ?
C6A C42 1.413(11) . ?
C7A C8A 1.398(13) . ?
C7A Te1A 2.101(9) . ?
C8A O1A 1.371(11) . ?
C8A C9A 1.388(13) . ?
C9A C10A 1.384(12) . ?
C9A O2A 1.385(10) . ?
C10A Te2A 2.101(9) . ?
C11A C12A 1.405(13) . ?
C11A Te2A 2.107(9) . ?
C12A O3A 1.373(11) . ?
C12A C13A 1.418(13) . ?
C13A O4A 1.355(12) . ?
C13A C14A 1.372(12) . ?
C14A Te3A 2.110(9) . ?
C15A C17A 1.378(13) . ?
C15A Te3A 2.097(10) . ?
C17A O5A 1.383(11) . ?
C17A C18A 1.414(13) . ?
C18A O6A 1.366(11) . ?
C18A C42 1.399(13) . ?
C19A O1A 1.406(15) . ?
C19A C20A 1.520(14) . ?
C21A C22A 1.391(16) . ?
C21A O2A 1.451(14) . ?
C23A O3A 1.302(15) . ?
C23A C24A 1.459(13) . ?
C25A O4A 1.193(17) . ?
C25A C26A 1.493(16) . ?
C27A O5A 1.430(12) . ?
C27A C28A 1.522(13) . ?
C29A O6A 1.420(13) . ?
C29A C30A 1.493(12) . ?
C42 Te1A 2.132(9) . ?
C1B C7B 1.364(12) . ?
C1B C2B 1.394(13) . ?
C1B C6B 1.440(13) . ?
C2B C10B 1.404(13) . ?
C2B C3B 1.428(13) . ?
C3B C11B 1.377(13) . ?
C3B C4B 1.413(13) . ?
C4B C14B 1.401(12) . ?
C4B C5B 1.424(13) . ?
C5B C15B 1.389(13) . ?
C5B C6B 1.390(12) . ?
C6B C18B 1.405(13) . ?
C7B C8B 1.426(15) . ?
C7B Te1B 2.095(10) . ?
C8B C9B 1.388(15) . ?
C8B O1B 1.417(12) . ?
C9B O2B 1.388(13) . ?
C9B C10B 1.404(14) . ?
C10B Te2B 2.114(10) . ?
C11B C12B 1.394(13) . ?
C11B Te2B 2.111(10) . ?
C12B O3B 1.386(12) . ?
C12B C13B 1.404(15) . ?
C13B O4B 1.387(11) . ?
C13B C14B 1.389(14) . ?
C14B Te3B 2.114(10) . ?
C15B C16B 1.375(13) . ?
C15B Te3B 2.124(10) . ?
C16B O5B 1.390(11) . ?
C16B C17B 1.417(14) . ?
C17B O6B 1.351(12) . ?
C17B C18B 1.407(14) . ?
C18B Te1B 2.114(10) . ?
C19B O1B 1.275(14) . ?
C19B C20B 1.554(14) . ?
C21B O2B 1.376(17) . ?
C21B C22B 1.522(12) . ?
C23B O3B 1.439(12) . ?
C23B C24B 1.480(14) . ?
C25B O4B 1.441(12) . ?
C25B C26B 1.505(13) . ?
C27B O5B 1.399(12) . ?
C27B C28B 1.487(12) . ?
C29B O6B 1.306(15) . ?
C29B C30B 1.477(15) . ?

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
C2A C1A C7A 119.0(8) . . ?
C2A C1A C6A 120.1(8) . . ?
C7A C1A C6A 120.8(8) . . ?
C1A C2A C10A 121.5(8) . . ?
C1A C2A C3A 120.0(8) . . ?
C10A C2A C3A 118.4(8) . . ?
C4A C3A C11A 120.5(8) . . ?
C4A C3A C2A 119.9(8) . . ?
C11A C3A C2A 119.6(8) . . ?
C3A C4A C14A 121.5(8) . . ?
C3A C4A C5A 119.7(8) . . ?
C14A C4A C5A 118.8(8) . . ?
C6A C5A C15A 121.2(8) . . ?
C6A C5A C4A 120.1(8) . . ?
C15A C5A C4A 118.7(8) . . ?
C5A C6A C42 120.9(8) . . ?
C5A C6A C1A 120.1(8) . . ?
C42 C6A C1A 118.9(8) . . ?
C8A C7A C1A 119.6(8) . . ?
C8A C7A Te1A 131.8(7) . . ?
C1A C7A Te1A 108.6(6) . . ?
O1A C8A C9A 120.9(9) . . ?
O1A C8A C7A 118.6(9) . . ?
C9A C8A C7A 120.3(9) . . ?
C10A C9A O2A 117.3(8) . . ?
C10A C9A C8A 121.0(9) . . ?
O2A C9A C8A 121.6(8) . . ?
C9A C10A C2A 118.4(8) . . ?
C9A C10A Te2A 131.6(7) . . ?
C2A C10A Te2A 109.9(6) . . ?
C12A C11A C3A 118.0(9) . . ?
C12A C11A Te2A 133.2(7) . . ?
C3A C11A Te2A 108.8(7) . . ?
O3A C12A C11A 120.8(9) . . ?
O3A C12A C13A 118.9(8) . . ?
C11A C12A C13A 120.3(8) . . ?
O4A C13A C14A 121.1(9) . . ?
O4A C13A C12A 117.9(9) . . ?
C14A C13A C12A 120.9(8) . . ?
C13A C14A C4A 118.8(8) . . ?
C13A C14A Te3A 131.3(7) . . ?
C4A C14A Te3A 109.9(6) . . ?
C17A C15A C5A 118.0(9) . . ?
C17A C15A Te3A 132.3(7) . . ?
C5A C15A Te3A 109.6(7) . . ?
C15A C17A O5A 117.5(9) . . ?
C15A C17A C18A 121.4(9) . . ?
O5A C17A C18A 120.4(8) . . ?
O6A C18A C42 125.9(9) . . ?
O6A C18A C17A 113.5(8) . . ?
C42 C18A C17A 120.6(8) . . ?
O1A C19A C20A 103.7(12) . . ?
C22A C21A O2A 115.2(14) . . ?
O3A C23A C24A 116.4(13) . . ?
O4A C25A C26A 119(2) . . ?
O5A C27A C28A 107.5(10) . . ?
O6A C29A C30A 106.2(10) . . ?
C18A C42 C6A 117.8(8) . . ?
C18A C42 Te1A 134.0(7) . . ?
C6A C42 Te1A 108.1(6) . . ?
C8A O1A C19A 116.4(9) . . ?
C9A O2A C21A 114.4(9) . . ?
C23A O3A C12A 119.6(10) . . ?
C25A O4A C13A 128.5(15) . . ?
C17A O5A C27A 115.0(8) . . ?
C18A O6A C29A 119.7(8) . . ?
C7A Te1A C42 83.6(3) . . ?
C10A Te2A C11A 83.3(4) . . ?
C15A Te3A C14A 83.0(3) . . ?
C7B C1B C2B 120.7(9) . . ?
C7B C1B C6B 117.8(9) . . ?
C2B C1B C6B 121.3(8) . . ?
C1B C2B C10B 121.3(9) . . ?
C1B C2B C3B 119.0(9) . . ?
C10B C2B C3B 119.7(9) . . ?
C11B C3B C4B 120.5(9) . . ?
C11B C3B C2B 119.6(9) . . ?
C4B C3B C2B 119.8(9) . . ?
C14B C4B C3B 119.7(9) . . ?
C14B C4B C5B 119.7(9) . . ?
C3B C4B C5B 120.6(8) . . ?
C15B C5B C6B 120.4(9) . . ?
C15B C5B C4B 119.6(8) . . ?
C6B C5B C4B 119.9(8) . . ?
C5B C6B C18B 120.4(9) . . ?
C5B C6B C1B 119.3(8) . . ?
C18B C6B C1B 120.2(9) . . ?
C1B C7B C8B 119.0(9) . . ?
C1B C7B Te1B 111.2(8) . . ?
C8B C7B Te1B 129.6(7) . . ?
C9B C8B O1B 119.8(11) . . ?
C9B C8B C7B 120.4(9) . . ?
O1B C8B C7B 119.2(10) . . ?
C8B C9B O2B 115.6(10) . . ?
C8B C9B C10B 120.4(10) . . ?
O2B C9B C10B 123.7(10) . . ?
C2B C10B C9B 118.1(10) . . ?
C2B C10B Te2B 108.1(7) . . ?
C9B C10B Te2B 133.3(8) . . ?
C3B C11B C12B 119.9(9) . . ?
C3B C11B Te2B 109.2(7) . . ?
C12B C11B Te2B 130.8(8) . . ?
O3B C12B C11B 118.8(10) . . ?
O3B C12B C13B 121.2(9) . . ?
C11B C12B C13B 120.1(9) . . ?
O4B C13B C14B 118.5(9) . . ?
O4B C13B C12B 121.0(10) . . ?
C14B C13B C12B 120.4(9) . . ?
C13B C14B C4B 119.5(9) . . ?
C13B C14B Te3B 131.7(7) . . ?
C4B C14B Te3B 108.9(7) . . ?
C16B C15B C5B 120.1(9) . . ?
C16B C15B Te3B 130.8(7) . . ?
C5B C15B Te3B 109.0(7) . . ?
C15B C16B O5B 118.7(9) . . ?
C15B C16B C17B 120.8(9) . . ?
O5B C16B C17B 120.4(9) . . ?
O6B C17B C18B 126.6(10) . . ?
O6B C17B C16B 114.2(10) . . ?
C18B C17B C16B 119.1(9) . . ?
C6B C18B C17B 119.2(9) . . ?
C6B C18B Te1B 107.9(7) . . ?
C17B C18B Te1B 132.8(8) . . ?
O1B C19B C20B 110.5(12) . . ?
O2B C21B C22B 108.1(12) . . ?
O3B C23B C24B 108.2(11) . . ?
O4B C25B C26B 106.7(10) . . ?
O5B C27B C28B 108.6(9) . . ?
O6B C29B C30B 113.3(17) . . ?
C19B O1B C8B 110.8(11) . . ?
C21B O2B C9B 113.6(10) . . ?
C12B O3B C23B 114.0(9) . . ?
C13B O4B C25B 112.6(8) . . ?
C16B O5B C27B 115.5(8) . . ?
C29B O6B C17B 124.3(12) . . ?
C7B Te1B C18B 82.8(4) . . ?
C11B Te2B C10B 83.2(4) . . ?
C14B Te3B C15B 82.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.9976
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.135
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_properties_physical    ', Oxygen-sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_2-2Te
_database_code_depnum_ccdc_archive 'CCDC 1509048'
_audit_update_record             
;
2016-10-08 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2-2Te
;
_chemical_name_common            2-2Te
_chemical_melting_point          400
_chemical_formula_moiety         'C30 H32 O6 Te2'
_chemical_formula_sum            'C30 H32 O6 Te2'
_chemical_formula_weight         743.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.3225(3)
_cell_length_b                   15.0760(6)
_cell_length_c                   23.2305(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.20(4)
_cell_angle_gamma                90.00
_cell_volume                     2902.74(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6382
_cell_measurement_theta_min      4.8050
_cell_measurement_theta_max      70.6500

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    16.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0785
_exptl_absorpt_correction_T_max  0.1321
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystals of compound 2-2Te were obtained by slow
evaporation of its dichloromethane solution at the room
temperature. 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14447
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         70.74
_reflns_number_total             5536
_reflns_number_gt                5103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3w
_computing_publication_material  Ortep3w

_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)+(0.1179P)²+8.4443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5536
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1805
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2716(7) -0.0069(5) 0.1330(3) 0.0273(12) Uani 1 1 d . . .
C2 C 0.1892(7) -0.0897(5) 0.1410(2) 0.0269(12) Uani 1 1 d . . .
C3 C 0.2465(8) -0.1665(5) 0.1186(3) 0.0288(13) Uani 1 1 d . . .
C4 C 0.3880(7) -0.1638(4) 0.0870(3) 0.0264(12) Uani 1 1 d . . .
C5 C 0.4736(7) -0.0860(4) 0.0795(2) 0.0240(11) Uani 1 1 d . . .
C6 C 0.4124(7) -0.0029(4) 0.1034(2) 0.0263(12) Uani 1 1 d . . .
C7 C 0.0545(7) -0.0912(5) 0.1723(3) 0.0296(13) Uani 1 1 d . . .
C8 C -0.0221(8) -0.1713(5) 0.1824(3) 0.0340(14) Uani 1 1 d . . .
C9 C 0.0387(8) -0.2512(5) 0.1599(3) 0.0349(15) Uani 1 1 d . . .
C10 C 0.1715(8) -0.2471(5) 0.1275(3) 0.0316(13) Uani 1 1 d . . .
C11 C 0.4402(8) -0.2461(4) 0.0663(3) 0.0287(13) Uani 1 1 d . . .
C12 C 0.5770(8) -0.2506(4) 0.0373(3) 0.0280(12) Uani 1 1 d . . .
C13 C 0.6655(7) -0.1722(5) 0.0300(3) 0.0280(12) Uani 1 1 d . . .
C14 C 0.6140(8) -0.0914(4) 0.0502(2) 0.0268(12) Uani 1 1 d . . .
H14 H 0.6729 -0.0403 0.0444 0.032 Uiso 1 1 calc R . .
C15 C 0.4866(7) 0.0807(4) 0.1004(3) 0.0266(12) Uani 1 1 d . . .
H15 H 0.5814 0.0860 0.0823 0.032 Uiso 1 1 calc R . .
C16 C 0.4204(8) 0.1551(4) 0.1240(3) 0.0297(13) Uani 1 1 d . . .
C17 C 0.2730(8) 0.1502(4) 0.1505(3) 0.0288(13) Uani 1 1 d . . .
C18 C 0.2031(7) 0.0680(4) 0.1558(3) 0.0281(12) Uani 1 1 d . . .
C19 C -0.2970(10) -0.2021(10) 0.1927(4) 0.066(3) Uani 1 1 d . . .
H19A H -0.2842 -0.2578 0.1728 0.079 Uiso 1 1 calc R . .
H19B H -0.3405 -0.1588 0.1646 0.079 Uiso 1 1 calc R . .
C20 C -0.4073(12) -0.2138(8) 0.2366(4) 0.060(3) Uani 1 1 d . . .
H20A H -0.5097 -0.2337 0.2189 0.090 Uiso 1 1 calc R . .
H20B H -0.4211 -0.1583 0.2558 0.090 Uiso 1 1 calc R . .
H20C H -0.3646 -0.2571 0.2641 0.090 Uiso 1 1 calc R . .
C21 C 0.0111(10) -0.3682(5) 0.2249(3) 0.0420(17) Uani 1 1 d . . .
H21A H -0.0222 -0.3281 0.2542 0.050 Uiso 1 1 calc R . .
H21B H 0.1270 -0.3764 0.2312 0.050 Uiso 1 1 calc R . .
C22 C -0.0734(13) -0.4552(6) 0.2280(4) 0.055(2) Uani 1 1 d . . .
H22A H -0.0475 -0.4811 0.2654 0.082 Uiso 1 1 calc R . .
H22B H -0.0393 -0.4942 0.1988 0.082 Uiso 1 1 calc R . .
H22C H -0.1878 -0.4462 0.2217 0.082 Uiso 1 1 calc R . .
C23 C 0.7640(13) -0.3694(6) 0.0455(5) 0.061(3) Uani 1 1 d . . .
H23A H 0.8548 -0.3292 0.0445 0.073 Uiso 1 1 calc R . .
H23B H 0.7458 -0.3797 0.0856 0.073 Uiso 1 1 calc R . .
C24 C 0.7986(19) -0.4509(8) 0.0185(9) 0.102(5) Uani 1 1 d . . .
H24A H 0.8932 -0.4770 0.0384 0.153 Uiso 1 1 calc R . .
H24B H 0.8170 -0.4402 -0.0211 0.153 Uiso 1 1 calc R . .
H24C H 0.7088 -0.4906 0.0201 0.153 Uiso 1 1 calc R . .
C25 C 0.9121(7) -0.1112(5) 0.0013(3) 0.0294(13) Uani 1 1 d . . .
H25A H 0.9431 -0.0912 0.0405 0.035 Uiso 1 1 calc R . .
H25B H 0.8635 -0.0619 -0.0207 0.035 Uiso 1 1 calc R . .
C26 C 1.0574(8) -0.1452(5) -0.0262(3) 0.0324(14) Uani 1 1 d . . .
H26A H 1.1354 -0.0984 -0.0274 0.049 Uiso 1 1 calc R . .
H26B H 1.0250 -0.1648 -0.0649 0.049 Uiso 1 1 calc R . .
H26C H 1.1043 -0.1938 -0.0040 0.049 Uiso 1 1 calc R . .
C27 C 0.6407(8) 0.2485(5) 0.1022(3) 0.0341(14) Uani 1 1 d . . .
H27A H 0.6352 0.2291 0.0622 0.041 Uiso 1 1 calc R . .
H27B H 0.7223 0.2137 0.1244 0.041 Uiso 1 1 calc R . .
C28 C 0.6824(10) 0.3452(5) 0.1063(5) 0.051(2) Uani 1 1 d . . .
H28A H 0.7851 0.3549 0.0916 0.077 Uiso 1 1 calc R . .
H28B H 0.6876 0.3636 0.1460 0.077 Uiso 1 1 calc R . .
H28C H 0.6012 0.3790 0.0840 0.077 Uiso 1 1 calc R . .
C29 C 0.1789(9) 0.3011(5) 0.1427(4) 0.0409(16) Uani 1 1 d . . .
H29A H 0.0637 0.3109 0.1351 0.049 Uiso 1 1 calc R . .
H29B H 0.2246 0.2955 0.1059 0.049 Uiso 1 1 calc R . .
C30 C 0.2548(12) 0.3779(6) 0.1757(5) 0.056(2) Uani 1 1 d . . .
H30A H 0.2357 0.4314 0.1537 0.084 Uiso 1 1 calc R . .
H30B H 0.3689 0.3682 0.1828 0.084 Uiso 1 1 calc R . .
H30C H 0.2086 0.3835 0.2119 0.084 Uiso 1 1 calc R . .
O1 O -0.1438(6) -0.1726(4) 0.2183(2) 0.0404(12) Uani 1 1 d . . .
O2 O -0.0317(6) -0.3321(4) 0.1680(2) 0.0399(12) Uani 1 1 d . . .
O3 O 0.6221(6) -0.3306(3) 0.0153(2) 0.0349(10) Uani 1 1 d . . .
O4 O 0.8010(5) -0.1835(3) 0.0017(2) 0.0311(9) Uani 1 1 d . . .
O5 O 0.4880(6) 0.2372(3) 0.1245(2) 0.0350(10) Uani 1 1 d . . .
O6 O 0.2077(7) 0.2212(4) 0.1758(2) 0.0406(12) Uani 1 1 d . . .
Te1 Te -0.00068(5) 0.03768(3) 0.198952(18) 0.03641(18) Uani 1 1 d . . .
Te2 Te 0.29005(6) -0.35091(3) 0.087852(19) 0.03760(18) Uani 1 1 d . . .


_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
C1 C18 1.392(9) . ?
C1 C6 1.413(8) . ?
C1 C2 1.444(9) . ?
C2 C3 1.372(10) . ?
C2 C7 1.390(9) . ?
C3 C10 1.390(10) . ?
C3 C4 1.444(8) . ?
C4 C5 1.392(9) . ?
C4 C11 1.413(9) . ?
C5 C14 1.406(8) . ?
C5 C6 1.478(9) . ?
C6 C15 1.408(9) . ?
C7 C8 1.396(10) . ?
C7 Te1 2.102(7) . ?
C8 O1 1.370(8) . ?
C8 C9 1.424(11) . ?
C9 O2 1.373(9) . ?
C9 C10 1.394(10) . ?
C10 Te2 2.107(7) . ?
C11 C12 1.375(9) . ?
C11 Te2 2.104(6) . ?
C12 O3 1.376(8) . ?
C12 C13 1.412(9) . ?
C13 O4 1.366(8) . ?
C13 C14 1.387(9) . ?
C15 C16 1.385(9) . ?
C16 O5 1.359(8) . ?
C16 C17 1.425(9) . ?
C17 O6 1.358(8) . ?
C17 C18 1.380(10) . ?
C18 Te1 2.097(6) . ?
C19 O1 1.428(10) . ?
C19 C20 1.442(11) . ?
C21 O2 1.442(9) . ?
C21 C22 1.494(12) . ?
C23 C24 1.420(15) . ?
C23 O3 1.442(11) . ?
C25 O4 1.429(8) . ?
C25 C26 1.508(8) . ?
C27 O5 1.426(8) . ?
C27 C28 1.500(10) . ?
C29 O6 1.439(9) . ?
C29 C30 1.498(12) . ?

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
C18 C1 C6 122.5(6) . . ?
C18 C1 C2 115.9(6) . . ?
C6 C1 C2 121.6(6) . . ?
C3 C2 C7 120.6(6) . . ?
C3 C2 C1 119.7(6) . . ?
C7 C2 C1 119.7(6) . . ?
C2 C3 C10 120.3(6) . . ?
C2 C3 C4 119.8(6) . . ?
C10 C3 C4 119.9(6) . . ?
C5 C4 C11 121.4(6) . . ?
C5 C4 C3 122.5(6) . . ?
C11 C4 C3 116.1(6) . . ?
C4 C5 C14 118.0(6) . . ?
C4 C5 C6 118.0(5) . . ?
C14 C5 C6 124.1(6) . . ?
C15 C6 C1 116.7(6) . . ?
C15 C6 C5 124.9(5) . . ?
C1 C6 C5 118.4(6) . . ?
C2 C7 C8 120.2(6) . . ?
C2 C7 Te1 110.4(5) . . ?
C8 C7 Te1 129.4(5) . . ?
O1 C8 C7 119.3(7) . . ?
O1 C8 C9 121.2(6) . . ?
C7 C8 C9 119.2(6) . . ?
O2 C9 C10 118.9(7) . . ?
O2 C9 C8 122.1(6) . . ?
C10 C9 C8 119.0(6) . . ?
C3 C10 C9 120.6(7) . . ?
C3 C10 Te2 110.5(5) . . ?
C9 C10 Te2 128.9(6) . . ?
C12 C11 C4 120.3(6) . . ?
C12 C11 Te2 127.9(5) . . ?
C4 C11 Te2 111.7(4) . . ?
C11 C12 O3 119.5(6) . . ?
C11 C12 C13 118.7(6) . . ?
O3 C12 C13 121.8(6) . . ?
O4 C13 C14 124.5(6) . . ?
O4 C13 C12 114.6(6) . . ?
C14 C13 C12 120.9(6) . . ?
C13 C14 C5 120.7(6) . . ?
C16 C15 C6 120.9(6) . . ?
O5 C16 C15 124.2(6) . . ?
O5 C16 C17 114.6(6) . . ?
C15 C16 C17 121.2(6) . . ?
O6 C17 C18 118.8(6) . . ?
O6 C17 C16 122.7(6) . . ?
C18 C17 C16 118.1(6) . . ?
C17 C18 C1 120.3(6) . . ?
C17 C18 Te1 127.1(5) . . ?
C1 C18 Te1 112.5(5) . . ?
O1 C19 C20 110.3(7) . . ?
O2 C21 C22 107.3(7) . . ?
C24 C23 O3 109.0(10) . . ?
O4 C25 C26 106.8(5) . . ?
O5 C27 C28 107.5(6) . . ?
O6 C29 C30 109.3(7) . . ?
C8 O1 C19 115.7(6) . . ?
C9 O2 C21 112.8(5) . . ?
C12 O3 C23 114.4(6) . . ?
C13 O4 C25 118.1(5) . . ?
C16 O5 C27 119.2(5) . . ?
C17 O6 C29 118.8(5) . . ?
C18 Te1 C7 81.5(3) . . ?
C11 Te2 C10 81.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        70.74
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.214
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_properties_physical    ', Oxygen-sensitive'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_2-3TeBr6
_database_code_depnum_ccdc_archive 'CCDC 1509049'
_audit_update_record             
;
2016-10-08 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            2-3TeBr6
_chemical_melting_point          >573
_chemical_formula_moiety         'C30 H36 Br6 O9 Te3'
_chemical_formula_sum            'C30 H36 Br6 O9 Te3'
_chemical_formula_weight         1402.85

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   10.889(2)
_cell_length_b                   10.890(2)
_cell_length_c                   18.299(4)
_cell_angle_alpha                86.12(3)
_cell_angle_beta                 86.29(3)
_cell_angle_gamma                71.19(3)
_cell_volume                     2047.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2698
_cell_measurement_theta_min      3.862
_cell_measurement_theta_max      28.595

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    8.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The single crystals of the compound were obtained by slowly evaporation
of the mixed solution of 2,3,6,7,10,11-hexaethoxytritellurasumanene and
bromine in dichloromethane at room temperature. The X-ray diffraction measurement
was conducted at room temperature. However, due to the relatively poor quality 
of the single crystal, the completeness of the diffraction analysis is not fairly 
satisfactory. During the structure analysis, the residue peaks are a little 
high, which is ascribable to the existence ot two kinds of heave atoms, the bromine
and the tellurium. 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7674
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6147
_reflns_number_gt                5123
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3w
_computing_publication_material  Ortep3W

_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., Twin
;

_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)+(0.0734P)²+267.5630P] 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         6147
_refine_ls_number_parameters     493
_refine_ls_number_restraints     1698
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.1958
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_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 0.81504(14) 0.95077(13) 0.36540(8) 0.0149(3) Uani 0.956(3) 1 d PU A 1
Br2 Br 0.6678(2) 1.0559(2) 0.25065(13) 0.0201(4) Uani 0.956(3) 1 d PU A 1
Br1 Br 0.9509(2) 0.8369(2) 0.47818(13) 0.0244(4) Uani 1 1 d U A 1
Te1' Te 0.761(3) 0.913(3) 0.3478(18) 0.0160(3) Uani 0.044(3) 1 d PU A 2
Br2' Br 0.612(5) 1.017(4) 0.229(3) 0.0164(7) Uani 0.044(3) 1 d PU A 2
Te2 Te 0.72979(14) 0.38926(13) 0.25347(8) 0.0141(3) Uani 0.941(2) 1 d PU A 1
Br3 Br 0.8435(2) 0.2588(2) 0.37160(13) 0.0168(4) Uani 0.941(2) 1 d PU A 1
Br4 Br 0.6225(2) 0.5468(2) 0.14028(13) 0.0208(4) Uani 0.941(2) 1 d PU A 1
Te2' Te 0.678(2) 0.347(2) 0.2341(13) 0.0157(3) Uani 0.059(2) 1 d PU A 2
Br4' Br 0.569(4) 0.501(3) 0.123(2) 0.0163(7) Uani 0.059(2) 1 d PU A 2
Br3' Br 0.797(4) 0.219(3) 0.352(2) 0.0157(7) Uani 0.059(2) 1 d PU A 2
Te3 Te 1.29378(14) 0.53924(14) 0.14343(8) 0.0145(3) Uani 0.913(2) 1 d PU A 1
Br6 Br 1.1763(3) 0.6792(3) 0.02891(14) 0.0248(5) Uani 0.913(2) 1 d PU A 1
Br5 Br 1.3869(2) 0.4034(2) 0.26546(13) 0.0188(4) Uani 0.913(2) 1 d PU A 1
Te3' Te 1.2465(16) 0.4953(15) 0.1289(9) 0.0160(3) Uani 0.087(2) 1 d PU A 2
Br6' Br 1.136(2) 0.634(2) 0.0141(14) 0.0167(5) Uani 0.087(2) 1 d PU A 2
Br5' Br 1.344(2) 0.360(2) 0.2497(14) 0.0162(5) Uani 0.087(2) 1 d PU A 2
C1 C 0.963(2) 0.7408(19) 0.2736(12) 0.0158(3) Uani 1 1 d U A .
C2 C 0.852(2) 0.708(2) 0.2986(12) 0.0158(3) Uani 1 1 d U . .
C3 C 0.833(2) 0.5946(19) 0.2784(12) 0.0158(3) Uani 1 1 d U A .
C4 C 0.932(2) 0.5082(19) 0.2283(12) 0.0158(3) Uani 1 1 d U . .
C5 C 1.044(2) 0.542(2) 0.2065(12) 0.0158(3) Uani 1 1 d U A .
C6 C 1.059(2) 0.6595(19) 0.2304(12) 0.0158(3) Uani 1 1 d U . .
C7 C 0.760(2) 0.785(2) 0.3510(12) 0.0160(3) Uani 1 1 d U A .
C8 C 0.662(2) 0.744(2) 0.3794(12) 0.0157(3) Uani 1 1 d U . .
C9 C 0.643(2) 0.6288(19) 0.3571(12) 0.0157(3) Uani 1 1 d U A .
C10 C 0.727(2) 0.558(2) 0.3049(12) 0.0157(3) Uani 1 1 d U . .
C11 C 0.912(2) 0.3991(19) 0.2059(12) 0.0157(3) Uani 1 1 d U A .
C12 C 1.009(2) 0.316(2) 0.1577(12) 0.0156(3) Uani 1 1 d U . .
C13 C 1.120(2) 0.3542(19) 0.1358(12) 0.0157(3) Uani 1 1 d U A .
C14 C 1.136(2) 0.4625(19) 0.1598(12) 0.0159(3) Uani 1 1 d U . .
C15 C 1.172(2) 0.688(2) 0.2071(12) 0.0160(3) Uani 1 1 d U A .
C16 C 1.191(2) 0.8028(19) 0.2279(12) 0.0158(3) Uani 1 1 d U . .
C17 C 1.085(2) 0.892(2) 0.2717(12) 0.0158(3) Uani 1 1 d U A .
C18 C 0.978(2) 0.8580(19) 0.2937(12) 0.0160(3) Uani 1 1 d U . .
C19 C 0.593(2) 0.7562(19) 0.5056(11) 0.0158(4) Uani 1 1 d U . .
H19A H 0.6757 0.7513 0.5242 0.019 Uiso 1 1 calc R A .
H19B H 0.5897 0.6685 0.5032 0.019 Uiso 1 1 calc R . .
C20 C 0.485(2) 0.8315(19) 0.5554(12) 0.0162(8) Uani 1 1 d U A .
H20A H 0.4934 0.7897 0.6036 0.024 Uiso 1 1 calc R . .
H20B H 0.4031 0.8354 0.5369 0.024 Uiso 1 1 calc R . .
H20C H 0.4888 0.9180 0.5578 0.024 Uiso 1 1 calc R . .
C21 C 0.412(2) 0.673(2) 0.3747(12) 0.0158(4) Uani 1 1 d U A .
H21A H 0.3879 0.6754 0.3245 0.019 Uiso 1 1 calc R . .
H21B H 0.4046 0.7603 0.3874 0.019 Uiso 1 1 calc R . .
C22 C 0.327(2) 0.614(2) 0.4283(11) 0.0159(8) Uani 1 1 d U . .
H22A H 0.2372 0.6666 0.4253 0.024 Uiso 1 1 calc R . .
H22B H 0.3533 0.6114 0.4775 0.024 Uiso 1 1 calc R . .
H22C H 0.3364 0.5274 0.4150 0.024 Uiso 1 1 calc R . .
C23 C 0.900(2) 0.1568(19) 0.1465(12) 0.0155(4) Uani 1 1 d U . .
H23A H 0.8190 0.2215 0.1329 0.019 Uiso 1 1 calc R A .
H23B H 0.8940 0.1354 0.1986 0.019 Uiso 1 1 calc R . .
C24 C 0.923(2) 0.0392(19) 0.1049(11) 0.0159(7) Uani 1 1 d U A .
H24A H 0.8528 0.0045 0.1156 0.024 Uiso 1 1 calc R . .
H24B H 1.0031 -0.0246 0.1187 0.024 Uiso 1 1 calc R . .
H24C H 0.9279 0.0612 0.0533 0.024 Uiso 1 1 calc R . .
C25 C 1.185(2) 0.291(2) 0.0111(11) 0.0159(4) Uani 1 1 d U A .
H25A H 1.0934 0.3059 0.0061 0.019 Uiso 1 1 calc R . .
H25B H 1.2050 0.3671 -0.0098 0.019 Uiso 1 1 calc R . .
C26 C 1.258(2) 0.1814(19) -0.0294(12) 0.0171(8) Uani 1 1 d U . .
H26A H 1.2363 0.1975 -0.0799 0.026 Uiso 1 1 calc R . .
H26B H 1.2372 0.1060 -0.0099 0.026 Uiso 1 1 calc R . .
H26C H 1.3490 0.1670 -0.0255 0.026 Uiso 1 1 calc R . .
C27 C 1.294(2) 0.928(2) 0.1519(12) 0.0159(4) Uani 1 1 d U . .
H27A H 1.2266 1.0073 0.1648 0.019 Uiso 1 1 calc R A .
H27B H 1.2748 0.9020 0.1053 0.019 Uiso 1 1 calc R . .
C28 C 1.426(2) 0.948(2) 0.1468(12) 0.0165(8) Uani 1 1 d U A .
H28A H 1.4260 1.0144 0.1099 0.025 Uiso 1 1 calc R . .
H28B H 1.4914 0.8680 0.1340 0.025 Uiso 1 1 calc R . .
H28C H 1.4434 0.9727 0.1933 0.025 Uiso 1 1 calc R . .
C29 C 1.200(2) 1.0063(19) 0.3340(12) 0.0159(4) Uani 1 1 d U A .
H29A H 1.2787 0.9375 0.3206 0.019 Uiso 1 1 calc R . .
H29B H 1.1762 0.9920 0.3851 0.019 Uiso 1 1 calc R . .
C30 C 1.219(2) 1.1394(19) 0.3210(12) 0.0163(8) Uani 1 1 d U . .
H30A H 1.2879 1.1432 0.3504 0.024 Uiso 1 1 calc R . .
H30B H 1.1405 1.2062 0.3343 0.024 Uiso 1 1 calc R . .
H30C H 1.2423 1.1521 0.2701 0.024 Uiso 1 1 calc R . .
O1 O 0.5789(14) 0.8199(13) 0.4335(8) 0.0158(4) Uani 1 1 d U A .
O2 O 0.5461(14) 0.5843(13) 0.3845(8) 0.0156(4) Uani 1 1 d U . .
O3 O 1.0046(14) 0.2067(13) 0.1304(8) 0.0156(4) Uani 1 1 d U A .
O4 O 1.2128(14) 0.2750(13) 0.0903(8) 0.0158(4) Uani 1 1 d U . .
O5 O 1.2995(14) 0.8266(13) 0.2080(8) 0.0158(4) Uani 1 1 d U A .
O6 O 1.0944(14) 1.0093(13) 0.2871(8) 0.0158(4) Uani 1 1 d U . .
O7 O 0.5708(14) 0.2086(14) 0.1033(8) 0.0159(5) Uiso 1 1 d U . .
H7C H 0.5537 0.1484 0.1297 0.019 Uiso 1 1 d R . .
H7B H 0.5659 0.2728 0.1286 0.019 Uiso 1 1 d R . .
O8 O 0.4901(18) 0.3313(18) 1.0030(10) 0.040(4) Uiso 1 1 d . . .
H8D H 0.5071 0.3877 0.9733 0.048 Uiso 1 1 d R . .
H8B H 0.4876 0.2662 0.9807 0.048 Uiso 1 1 d R . .
O9 O 0.0678(13) 0.4723(13) 0.4176(7) 0.0148(12) Uiso 1 1 d U . .
H9C H 0.0382 0.5444 0.4380 0.018 Uiso 1 1 d R . .
H9D H 0.0569 0.4128 0.4472 0.018 Uiso 1 1 d 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 C7 2.11(2) . ?
Te1 C18 2.15(2) . ?
Te1 Br1 2.617(3) . ?
Te1 Br2 2.686(3) . ?
Te1' C7 1.39(4) . ?
Te1' C2 2.35(4) . ?
Te1' C18 2.41(4) . ?
Te1' C8 2.44(4) . ?
Te1' Br2' 2.76(6) . ?
Te2 C10 2.12(2) . ?
Te2 C11 2.15(2) . ?
Te2 Br3 2.649(3) . ?
Te2 Br4 2.672(3) . ?
Te2' Br4' 2.63(4) . ?
Te2' Br3' 2.66(4) . ?
Te2' C11 2.79(3) . ?
Te2' C10 2.92(3) . ?
Te3 C15 2.10(2) . ?
Te3 C14 2.13(2) . ?
Te3 Br6 2.647(3) . ?
Te3 Br5 2.661(3) . ?
Te3' C14 1.43(3) . ?
Te3' C13 2.37(3) . ?
Te3' C5 2.47(3) . ?
Te3' C15 2.51(3) . ?
Te3' Br6' 2.62(3) . ?
Te3' Br5' 2.65(3) . ?
C1 C6 1.37(3) . ?
C1 C2 1.41(3) . ?
C1 C18 1.41(3) . ?
C2 C3 1.39(3) . ?
C2 C7 1.44(3) . ?
C3 C10 1.38(3) . ?
C3 C4 1.49(3) . ?
C4 C11 1.36(3) . ?
C4 C5 1.41(3) . ?
C5 C14 1.39(3) . ?
C5 C6 1.44(3) . ?
C6 C15 1.40(3) . ?
C7 C8 1.35(3) . ?
C8 O1 1.41(3) . ?
C8 C9 1.42(3) . ?
C9 O2 1.35(2) . ?
C9 C10 1.37(3) . ?
C11 C12 1.44(3) . ?
C12 O3 1.34(2) . ?
C12 C13 1.43(3) . ?
C13 C14 1.35(3) . ?
C13 O4 1.37(3) . ?
C15 C16 1.41(3) . ?
C16 O5 1.31(2) . ?
C16 C17 1.48(3) . ?
C17 C18 1.36(3) . ?
C17 O6 1.37(2) . ?
C19 O1 1.44(2) . ?
C19 C20 1.49(3) . ?
C21 O2 1.48(2) . ?
C21 C22 1.56(3) . ?
C23 O3 1.42(2) . ?
C23 C24 1.48(3) . ?
C25 C26 1.43(3) . ?
C25 O4 1.49(2) . ?
C27 O5 1.44(2) . ?
C27 C28 1.52(3) . ?
C29 O6 1.47(2) . ?
C29 C30 1.53(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Te1 C18 84.1(8) . . ?
C7 Te1 Br1 91.6(5) . . ?
C18 Te1 Br1 89.4(5) . . ?
C7 Te1 Br2 84.9(5) . . ?
C18 Te1 Br2 91.3(5) . . ?
Br1 Te1 Br2 176.28(9) . . ?
C7 Te1' C2 34.9(14) . . ?
C7 Te1' C18 93.7(19) . . ?
C2 Te1' C18 61.8(11) . . ?
C7 Te1' C8 26.8(13) . . ?
C2 Te1' C8 60.5(10) . . ?
C18 Te1' C8 120.5(15) . . ?
C7 Te1' Br2' 101(2) . . ?
C2 Te1' Br2' 93.9(16) . . ?
C18 Te1' Br2' 102.1(16) . . ?
C8 Te1' Br2' 95.4(15) . . ?
C10 Te2 C11 83.3(8) . . ?
C10 Te2 Br3 86.1(5) . . ?
C11 Te2 Br3 91.3(5) . . ?
C10 Te2 Br4 86.8(5) . . ?
C11 Te2 Br4 86.0(5) . . ?
Br3 Te2 Br4 172.61(9) . . ?
Br4' Te2' Br3' 172.3(15) . . ?
Br4' Te2' C11 92.4(11) . . ?
Br3' Te2' C11 83.0(11) . . ?
Br4' Te2' C10 92.6(11) . . ?
Br3' Te2' C10 79.8(11) . . ?
C11 Te2' C10 59.4(8) . . ?
C15 Te3 C14 83.2(8) . . ?
C15 Te3 Br6 86.1(6) . . ?
C14 Te3 Br6 88.5(5) . . ?
C15 Te3 Br5 89.7(6) . . ?
C14 Te3 Br5 86.7(5) . . ?
Br6 Te3 Br5 173.90(10) . . ?
C14 Te3' C13 30.9(11) . . ?
C14 Te3' C5 28.2(10) . . ?
C13 Te3' C5 59.0(8) . . ?
C14 Te3' C15 86.6(13) . . ?
C13 Te3' C15 117.5(10) . . ?
C5 Te3' C15 58.6(8) . . ?
C14 Te3' Br6' 97.6(12) . . ?
C13 Te3' Br6' 95.4(9) . . ?
C5 Te3' Br6' 95.0(9) . . ?
C15 Te3' Br6' 91.9(9) . . ?
C14 Te3' Br5' 79.2(12) . . ?
C13 Te3' Br5' 82.9(9) . . ?
C5 Te3' Br5' 81.3(8) . . ?
C15 Te3' Br5' 86.0(9) . . ?
Br6' Te3' Br5' 176.3(11) . . ?
C6 C1 C2 120.9(18) . . ?
C6 C1 C18 119.3(19) . . ?
C2 C1 C18 120(2) . . ?
C3 C2 C1 121(2) . . ?
C3 C2 C7 117.5(18) . . ?
C1 C2 C7 120.8(18) . . ?
C3 C2 Te1' 147.3(18) . . ?
C1 C2 Te1' 90.2(15) . . ?
C7 C2 Te1' 33.4(12) . . ?
C10 C3 C2 122(2) . . ?
C10 C3 C4 119.1(18) . . ?
C2 C3 C4 118.7(18) . . ?
C11 C4 C5 122(2) . . ?
C11 C4 C3 119.5(18) . . ?
C5 C4 C3 118.1(18) . . ?
C14 C5 C4 118.6(18) . . ?
C14 C5 C6 121.1(19) . . ?
C4 C5 C6 120(2) . . ?
C14 C5 Te3' 29.1(10) . . ?
C4 C5 Te3' 147.5(16) . . ?
C6 C5 Te3' 92.0(13) . . ?
C1 C6 C15 121.8(19) . . ?
C1 C6 C5 120.4(18) . . ?
C15 C6 C5 118(2) . . ?
C8 C7 Te1' 126(2) . . ?
C8 C7 C2 119.4(19) . . ?
Te1' C7 C2 112(2) . . ?
C8 C7 Te1 133.5(17) . . ?
Te1' C7 Te1 18.4(14) . . ?
C2 C7 Te1 107.1(13) . . ?
C7 C8 O1 116.7(18) . . ?
C7 C8 C9 122(2) . . ?
O1 C8 C9 121.4(17) . . ?
C7 C8 Te1' 27.7(13) . . ?
O1 C8 Te1' 91.4(13) . . ?
C9 C8 Te1' 145.7(18) . . ?
O2 C9 C10 117.6(18) . . ?
O2 C9 C8 123.7(19) . . ?
C10 C9 C8 118.7(18) . . ?
C9 C10 C3 120.0(19) . . ?
C9 C10 Te2 130.8(15) . . ?
C3 C10 Te2 109.1(16) . . ?
C9 C10 Te2' 122.2(14) . . ?
C3 C10 Te2' 117.4(16) . . ?
Te2 C10 Te2' 10.6(5) . . ?
C4 C11 C12 119.0(19) . . ?
C4 C11 Te2 108.5(15) . . ?
C12 C11 Te2 132.5(14) . . ?
C4 C11 Te2' 122.5(16) . . ?
C12 C11 Te2' 118.0(14) . . ?
Te2 C11 Te2' 15.7(5) . . ?
O3 C12 C13 116.0(19) . . ?
O3 C12 C11 126.6(18) . . ?
C13 C12 C11 117.4(18) . . ?
C14 C13 O4 120.3(18) . . ?
C14 C13 C12 122(2) . . ?
O4 C13 C12 117.7(17) . . ?
C14 C13 Te3' 32.8(11) . . ?
O4 C13 Te3' 87.7(12) . . ?
C12 C13 Te3' 154.5(17) . . ?
C13 C14 C5 120.7(19) . . ?
C13 C14 Te3' 116.3(19) . . ?
C5 C14 Te3' 122.7(18) . . ?
C13 C14 Te3 131.4(17) . . ?
C5 C14 Te3 107.8(14) . . ?
Te3' C14 Te3 17.0(8) . . ?
C6 C15 C16 120(2) . . ?
C6 C15 Te3 109.8(14) . . ?
C16 C15 Te3 129.8(16) . . ?
C6 C15 Te3' 91.4(14) . . ?
C16 C15 Te3' 147.8(16) . . ?
Te3 C15 Te3' 19.3(4) . . ?
O5 C16 C15 119.9(19) . . ?
O5 C16 C17 123.1(17) . . ?
C15 C16 C17 117.0(18) . . ?
C18 C17 O6 121(2) . . ?
C18 C17 C16 120.1(18) . . ?
O6 C17 C16 118.7(17) . . ?
C17 C18 C1 121(2) . . ?
C17 C18 Te1 130.7(16) . . ?
C1 C18 Te1 107.8(14) . . ?
C17 C18 Te1' 150.4(18) . . ?
C1 C18 Te1' 87.7(15) . . ?
Te1 C18 Te1' 22.1(8) . . ?
O1 C19 C20 108.9(17) . . ?
O2 C21 C22 104.2(15) . . ?
O3 C23 C24 108.8(18) . . ?
C26 C25 O4 113.3(17) . . ?
O5 C27 C28 106.9(16) . . ?
O6 C29 C30 105.7(15) . . ?
C8 O1 C19 113.2(15) . . ?
C9 O2 C21 116.2(15) . . ?
C12 O3 C23 122.8(17) . . ?
C13 O4 C25 115.8(15) . . ?
C16 O5 C27 117.7(15) . . ?
C17 O6 C29 116.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.854
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.854
_refine_diff_density_max         6.427
_refine_diff_density_min         -5.583
_refine_diff_density_rms         0.403
_chemical_properties_physical    ', Heat-sensitive,decompse under high pressure'
_exptl_crystal_preparation       ', photosynthesis'
