# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_1
_database_code_depnum_ccdc_archive 'CCDC 833180'
#TrackingRef 'In8Te12(trien)4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 In4 N8 Te6'
_chemical_formula_weight         1517.37

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'
In In -0.7276 1.3100 '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   C2/c

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

_cell_length_a                   28.720(3)
_cell_length_b                   15.8481(11)
_cell_length_c                   14.2792(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.320(3)
_cell_angle_gamma                90.00
_cell_volume                     6394.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5572
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      30.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5376
_exptl_absorpt_coefficient_mu    8.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_process_details   'Bruker SAINT (TWINABS)'

_exptl_special_details           
;
Crystal was twinned about the a* axis.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15568
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7930
_reflns_number_gt                5520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

The organic ligands were disordered over two sites each.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+7.3000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7930
_refine_ls_number_parameters     370
_refine_ls_number_restraints     978
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      0.964
_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
In1 In 0.0000 0.43902(5) -0.2500 0.02107(17) Uani 1 2 d SU . .
In2 In 0.11210(2) 0.25493(4) -0.20806(4) 0.02385(14) Uani 1 1 d U . .
In3 In 0.0000 0.06875(5) -0.2500 0.02443(19) Uani 1 2 d SU . .
Te1 Te -0.05033(2) 0.55579(4) -0.16074(4) 0.02977(15) Uani 1 1 d U A .
Te2 Te 0.059160(19) 0.35440(3) -0.10801(4) 0.02172(13) Uani 1 1 d U . .
Te3 Te 0.17570(2) 0.34956(4) -0.29312(5) 0.03113(15) Uani 1 1 d U . .
Te4 Te 0.17348(3) 0.16274(4) -0.07394(6) 0.0482(2) Uani 1 1 d U . .
Te5 Te 0.06131(2) 0.15381(3) -0.34641(4) 0.02530(13) Uani 1 1 d U . .
Te6 Te -0.04808(2) -0.04404(4) -0.38331(5) 0.03825(17) Uani 1 1 d U B .
In4 In -0.11150(2) 0.45061(4) -0.09543(5) 0.03109(16) Uani 1 1 d U . .
In5 In -0.10787(3) 0.06648(5) -0.49062(5) 0.03944(19) Uani 1 1 d U . .
N1A N -0.0565(3) 0.3560(5) -0.0166(5) 0.0311(15) Uani 0.577(12) 1 d PDU A 1
H1A1 H -0.0550 0.3093 -0.0541 0.037 Uiso 0.577(12) 1 calc PR A 1
H1A2 H -0.0271 0.3808 -0.0048 0.037 Uiso 0.577(12) 1 calc PR A 1
C1A C -0.0701(7) 0.3301(14) 0.0745(12) 0.040(2) Uani 0.577(12) 1 d PDU A 1
H1A3 H -0.0473 0.3540 0.1282 0.048 Uiso 0.577(12) 1 calc PR A 1
H1A4 H -0.0686 0.2678 0.0800 0.048 Uiso 0.577(12) 1 calc PR A 1
C2A C -0.1195(8) 0.3597(12) 0.0811(18) 0.046(2) Uani 0.577(12) 1 d PDU A 1
H2A1 H -0.1429 0.3217 0.0430 0.055 Uiso 0.577(12) 1 calc PR A 1
H2A2 H -0.1239 0.3566 0.1481 0.055 Uiso 0.577(12) 1 calc PR A 1
N2A N -0.1278(5) 0.4436(9) 0.0476(10) 0.044(2) Uani 0.577(12) 1 d PDU A 1
H2A H -0.1069 0.4789 0.0868 0.053 Uiso 0.577(12) 1 calc PR A 1
C3A C -0.1762(6) 0.4740(11) 0.0472(15) 0.049(3) Uani 0.577(12) 1 d PDU A 1
H3A1 H -0.1816 0.4786 0.1136 0.059 Uiso 0.577(12) 1 calc PR A 1
H3A2 H -0.1991 0.4328 0.0135 0.059 Uiso 0.577(12) 1 calc PR A 1
C4A C -0.1842(6) 0.5590(11) -0.0010(14) 0.047(3) Uani 0.577(12) 1 d PDU A 1
H4A1 H -0.2181 0.5744 -0.0077 0.056 Uiso 0.577(12) 1 calc PR A 1
H4A2 H -0.1654 0.6023 0.0391 0.056 Uiso 0.577(12) 1 calc PR A 1
N3A N -0.1705(5) 0.5576(8) -0.0962(12) 0.047(2) Uani 0.577(12) 1 d PDU A 1
H3A H -0.1969 0.5328 -0.1333 0.057 Uiso 0.577(12) 1 calc PR A 1
C5A C -0.1687(6) 0.6382(12) -0.1425(16) 0.062(4) Uani 0.577(12) 1 d PDU A 1
H5A1 H -0.1599 0.6271 -0.2053 0.075 Uiso 0.577(12) 1 calc PR A 1
H5A2 H -0.1423 0.6705 -0.1048 0.075 Uiso 0.577(12) 1 calc PR A 1
C6A C -0.2106(8) 0.6945(13) -0.1589(15) 0.066(4) Uani 0.577(12) 1 d PDU A 1
H6A1 H -0.2273 0.6934 -0.1038 0.079 Uiso 0.577(12) 1 calc PR A 1
H6A2 H -0.2014 0.7533 -0.1699 0.079 Uiso 0.577(12) 1 calc PR A 1
N4A N -0.2403(9) 0.6600(17) -0.2433(19) 0.116(8) Uani 0.577(12) 1 d PDU A 1
H4A3 H -0.2677 0.6903 -0.2557 0.174 Uiso 0.577(12) 1 d P A 1
H4A4 H -0.2484 0.6050 -0.2285 0.174 Uiso 0.577(12) 1 d P A 1
N1B N -0.0565(3) 0.3560(5) -0.0166(5) 0.0311(15) Uani 0.423(12) 1 d PDU A 2
H1B1 H -0.0527 0.3134 -0.0583 0.037 Uiso 0.423(12) 1 calc PR A 2
H1B2 H -0.0280 0.3835 -0.0011 0.037 Uiso 0.423(12) 1 calc PR A 2
C1B C -0.0676(9) 0.3171(18) 0.0711(16) 0.040(2) Uani 0.423(12) 1 d PDU A 2
H1B3 H -0.0441 0.3362 0.1265 0.048 Uiso 0.423(12) 1 calc PR A 2
H1B4 H -0.0651 0.2550 0.0667 0.048 Uiso 0.423(12) 1 calc PR A 2
C2B C -0.1167(10) 0.3404(16) 0.086(2) 0.046(2) Uani 0.423(12) 1 d PDU A 2
H2B1 H -0.1401 0.3037 0.0461 0.055 Uiso 0.423(12) 1 calc PR A 2
H2B2 H -0.1192 0.3300 0.1536 0.055 Uiso 0.423(12) 1 calc PR A 2
N2B N -0.1278(6) 0.4260(12) 0.0636(12) 0.044(2) Uani 0.423(12) 1 d PDU A 2
H2B H -0.1077 0.4599 0.1062 0.053 Uiso 0.423(12) 1 calc PR A 2
C3B C -0.1770(7) 0.4492(15) 0.0679(18) 0.049(3) Uani 0.423(12) 1 d PDU A 2
H3B1 H -0.1823 0.4442 0.1343 0.059 Uiso 0.423(12) 1 calc PR A 2
H3B2 H -0.1988 0.4099 0.0279 0.059 Uiso 0.423(12) 1 calc PR A 2
C4B C -0.1873(8) 0.5385(14) 0.0333(17) 0.047(3) Uani 0.423(12) 1 d PDU A 2
H4B1 H -0.2214 0.5505 0.0298 0.056 Uiso 0.423(12) 1 calc PR A 2
H4B2 H -0.1692 0.5783 0.0794 0.056 Uiso 0.423(12) 1 calc PR A 2
N3B N -0.1745(7) 0.5520(11) -0.0617(15) 0.047(2) Uani 0.423(12) 1 d PDU A 2
H3B H -0.2006 0.5254 -0.0978 0.057 Uiso 0.423(12) 1 calc PR A 2
C5B C -0.1835(12) 0.6360(13) -0.1003(15) 0.064(4) Uani 0.423(12) 1 d PDU A 2
H5B1 H -0.1565 0.6718 -0.0712 0.077 Uiso 0.423(12) 1 calc PR A 2
H5B2 H -0.2118 0.6577 -0.0775 0.077 Uiso 0.423(12) 1 calc PR A 2
C6B C -0.1911(13) 0.6504(15) -0.2045(17) 0.071(5) Uani 0.423(12) 1 d PDU A 2
H6B1 H -0.1622 0.6367 -0.2302 0.085 Uiso 0.423(12) 1 calc PR A 2
H6B2 H -0.2176 0.6157 -0.2377 0.085 Uiso 0.423(12) 1 calc PR A 2
N4B N -0.2021(12) 0.7398(16) -0.215(2) 0.088(7) Uani 0.423(12) 1 d PDU A 2
H4B3 H -0.2061 0.7509 -0.2781 0.132 Uiso 0.423(12) 1 d P A 2
H4B4 H -0.1769 0.7694 -0.1835 0.132 Uiso 0.423(12) 1 d P A 2
N5A N -0.0494(3) 0.1557(5) -0.5237(6) 0.0372(16) Uani 0.486(12) 1 d PDU B 1
H5A3 H -0.0423 0.1940 -0.4748 0.045 Uiso 0.486(12) 1 calc PR B 1
H5A4 H -0.0226 0.1245 -0.5254 0.045 Uiso 0.486(12) 1 calc PR B 1
C7A C -0.0616(8) 0.2021(14) -0.6132(10) 0.046(3) Uani 0.486(12) 1 d PDU B 1
H7A1 H -0.0324 0.2164 -0.6375 0.055 Uiso 0.486(12) 1 calc PR B 1
H7A2 H -0.0778 0.2554 -0.6022 0.055 Uiso 0.486(12) 1 calc PR B 1
C8A C -0.0934(8) 0.1495(16) -0.6853(11) 0.057(3) Uani 0.486(12) 1 d PDU B 1
H8A1 H -0.1061 0.1854 -0.7408 0.068 Uiso 0.486(12) 1 calc PR B 1
H8A2 H -0.0744 0.1042 -0.7078 0.068 Uiso 0.486(12) 1 calc PR B 1
N6A N -0.1310(5) 0.1132(10) -0.6510(10) 0.054(3) Uani 0.486(12) 1 d PDU B 1
H6A H -0.1509 0.1586 -0.6458 0.064 Uiso 0.486(12) 1 calc PR B 1
C9A C -0.1609(9) 0.0557(16) -0.7150(12) 0.061(3) Uani 0.486(12) 1 d PDU B 1
H9A1 H -0.1407 0.0233 -0.7514 0.074 Uiso 0.486(12) 1 calc PR B 1
H9A2 H -0.1832 0.0895 -0.7612 0.074 Uiso 0.486(12) 1 calc PR B 1
C10A C -0.1885(8) -0.0043(16) -0.6680(17) 0.063(3) Uani 0.486(12) 1 d PDU B 1
H10A H -0.2182 0.0234 -0.6586 0.076 Uiso 0.486(12) 1 calc PR B 1
H10B H -0.1971 -0.0533 -0.7106 0.076 Uiso 0.486(12) 1 calc PR B 1
N7A N -0.1644(5) -0.0337(10) -0.5793(13) 0.046(2) Uani 0.486(12) 1 d PDU B 1
H7A H -0.1459 -0.0783 -0.5940 0.055 Uiso 0.486(12) 1 calc PR B 1
C11A C -0.1940(8) -0.0698(12) -0.5160(19) 0.055(4) Uani 0.486(12) 1 d PDU B 1
H11A H -0.2253 -0.0837 -0.5542 0.066 Uiso 0.486(12) 1 calc PR B 1
H11B H -0.1990 -0.0264 -0.4690 0.066 Uiso 0.486(12) 1 calc PR B 1
C12A C -0.1749(8) -0.1456(16) -0.4646(19) 0.068(5) Uani 0.486(12) 1 d PDU B 1
H12A H -0.1685 -0.1886 -0.5110 0.082 Uiso 0.486(12) 1 calc PR B 1
H12B H -0.1445 -0.1315 -0.4230 0.082 Uiso 0.486(12) 1 calc PR B 1
N8A N -0.2071(10) -0.181(2) -0.4068(19) 0.100(8) Uani 0.486(12) 1 d PDU B 1
H8A3 H -0.1930 -0.2267 -0.3756 0.149 Uiso 0.486(12) 1 d P B 1
H8A4 H -0.2342 -0.1959 -0.4455 0.149 Uiso 0.486(12) 1 d P B 1
N5B N -0.0494(3) 0.1557(5) -0.5237(6) 0.0372(16) Uani 0.514(12) 1 d PDU B 2
H5B3 H -0.0477 0.2023 -0.4849 0.045 Uiso 0.514(12) 1 calc PR B 2
H5B4 H -0.0207 0.1285 -0.5108 0.045 Uiso 0.514(12) 1 calc PR B 2
C7B C -0.0584(7) 0.1830(14) -0.6231(10) 0.046(3) Uani 0.514(12) 1 d PDU B 2
H7B1 H -0.0568 0.2453 -0.6260 0.055 Uiso 0.514(12) 1 calc PR B 2
H7B2 H -0.0337 0.1597 -0.6560 0.055 Uiso 0.514(12) 1 calc PR B 2
C8B C -0.1062(8) 0.1538(15) -0.6728(12) 0.057(3) Uani 0.514(12) 1 d PDU B 2
H8B1 H -0.1306 0.1905 -0.6532 0.068 Uiso 0.514(12) 1 calc PR B 2
H8B2 H -0.1081 0.1609 -0.7423 0.068 Uiso 0.514(12) 1 calc PR B 2
N6B N -0.1164(6) 0.0706(10) -0.6546(10) 0.062(3) Uani 0.514(12) 1 d PDU B 2
H6B H -0.0938 0.0357 -0.6737 0.074 Uiso 0.514(12) 1 calc PR B 2
C9B C -0.1633(8) 0.0388(16) -0.6938(13) 0.061(3) Uani 0.514(12) 1 d PDU B 2
H9B1 H -0.1604 0.0009 -0.7477 0.074 Uiso 0.514(12) 1 calc PR B 2
H9B2 H -0.1832 0.0871 -0.7200 0.074 Uiso 0.514(12) 1 calc PR B 2
C10B C -0.1882(6) -0.0074(16) -0.6282(17) 0.063(3) Uani 0.514(12) 1 d PDU B 2
H10C H -0.2102 0.0320 -0.6045 0.076 Uiso 0.514(12) 1 calc PR B 2
H10D H -0.2075 -0.0524 -0.6643 0.076 Uiso 0.514(12) 1 calc PR B 2
N7B N -0.1588(6) -0.0442(10) -0.5495(13) 0.046(2) Uani 0.514(12) 1 d PDU B 2
H7B H -0.1403 -0.0837 -0.5741 0.055 Uiso 0.514(12) 1 calc PR B 2
C11B C -0.1816(8) -0.0893(16) -0.4804(14) 0.060(4) Uani 0.514(12) 1 d PDU B 2
H11C H -0.2033 -0.0499 -0.4559 0.072 Uiso 0.514(12) 1 calc PR B 2
H11D H -0.1568 -0.1059 -0.4260 0.072 Uiso 0.514(12) 1 calc PR B 2
C12B C -0.2083(8) -0.1647(13) -0.5161(15) 0.057(4) Uani 0.514(12) 1 d PDU B 2
H12C H -0.2363 -0.1476 -0.5634 0.069 Uiso 0.514(12) 1 calc PR B 2
H12D H -0.1882 -0.2009 -0.5491 0.069 Uiso 0.514(12) 1 calc PR B 2
N8B N -0.2240(8) -0.2135(13) -0.4412(15) 0.065(6) Uani 0.514(12) 1 d PDU B 2
H8B4 H -0.2428 -0.1800 -0.4110 0.098 Uiso 0.514(12) 1 d P B 2
H8B5 H -0.1982 -0.2295 -0.3976 0.098 Uiso 0.514(12) 1 d P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0224(4) 0.0178(4) 0.0231(4) 0.000 0.0045(3) 0.000
In2 0.0234(3) 0.0199(3) 0.0280(3) -0.0004(2) 0.0038(2) 0.0010(2)
In3 0.0264(4) 0.0208(4) 0.0271(4) 0.000 0.0076(3) 0.000
Te1 0.0299(3) 0.0213(3) 0.0403(3) -0.0069(2) 0.0123(3) -0.0011(2)
Te2 0.0228(3) 0.0213(3) 0.0212(3) -0.0001(2) 0.0043(2) -0.0012(2)
Te3 0.0226(3) 0.0300(3) 0.0417(4) 0.0069(3) 0.0082(3) 0.0025(2)
Te4 0.0333(4) 0.0352(4) 0.0675(5) 0.0151(3) -0.0142(3) 0.0001(3)
Te5 0.0287(3) 0.0238(3) 0.0246(3) -0.0028(2) 0.0077(2) -0.0023(2)
Te6 0.0312(3) 0.0256(3) 0.0568(4) -0.0135(3) 0.0047(3) -0.0065(2)
In4 0.0242(3) 0.0331(4) 0.0375(4) -0.0071(3) 0.0097(3) -0.0032(3)
In5 0.0364(4) 0.0409(4) 0.0383(4) -0.0084(3) -0.0006(3) -0.0110(3)
N1A 0.034(3) 0.036(4) 0.026(3) -0.004(3) 0.011(3) -0.007(3)
C1A 0.040(4) 0.044(5) 0.036(4) 0.007(4) 0.007(3) -0.012(4)
C2A 0.050(4) 0.048(6) 0.044(4) -0.001(4) 0.023(4) -0.014(4)
N2A 0.045(4) 0.047(5) 0.048(4) -0.012(3) 0.028(3) -0.010(3)
C3A 0.044(4) 0.054(6) 0.060(5) -0.007(4) 0.033(4) -0.013(4)
C4A 0.040(5) 0.055(5) 0.056(6) -0.007(4) 0.036(5) -0.007(4)
N3A 0.056(4) 0.040(4) 0.058(6) -0.011(4) 0.043(4) 0.000(3)
C5A 0.064(8) 0.066(7) 0.066(8) 0.014(7) 0.035(6) 0.012(6)
C6A 0.059(8) 0.076(8) 0.067(8) 0.016(7) 0.022(7) 0.013(7)
N4A 0.111(12) 0.113(13) 0.111(12) -0.009(10) -0.014(9) 0.017(11)
N1B 0.034(3) 0.036(4) 0.026(3) -0.004(3) 0.011(3) -0.007(3)
C1B 0.040(4) 0.044(5) 0.036(4) 0.007(4) 0.007(3) -0.012(4)
C2B 0.050(4) 0.048(6) 0.044(4) -0.001(4) 0.023(4) -0.014(4)
N2B 0.045(4) 0.047(5) 0.048(4) -0.012(3) 0.028(3) -0.010(3)
C3B 0.044(4) 0.054(6) 0.060(5) -0.007(4) 0.033(4) -0.013(4)
C4B 0.040(5) 0.055(5) 0.056(6) -0.007(4) 0.036(5) -0.007(4)
N3B 0.056(4) 0.040(4) 0.058(6) -0.011(4) 0.043(4) 0.000(3)
C5B 0.064(8) 0.066(7) 0.068(8) 0.006(6) 0.026(7) 0.013(6)
C6B 0.066(10) 0.085(8) 0.065(8) 0.010(8) 0.019(8) 0.010(9)
N4B 0.084(13) 0.083(10) 0.090(13) 0.022(10) -0.003(11) -0.002(11)
N5A 0.038(4) 0.037(4) 0.038(3) -0.004(3) 0.009(3) 0.008(3)
C7A 0.057(5) 0.039(6) 0.041(4) 0.007(4) 0.008(4) 0.007(4)
C8A 0.068(6) 0.062(5) 0.039(4) 0.003(4) 0.004(4) -0.002(5)
N6A 0.062(7) 0.050(7) 0.043(6) -0.002(5) -0.006(5) 0.001(5)
C9A 0.070(5) 0.059(6) 0.046(5) -0.007(4) -0.016(5) 0.002(4)
C10A 0.059(5) 0.075(6) 0.047(6) -0.014(5) -0.015(5) -0.004(4)
N7A 0.037(4) 0.043(4) 0.052(6) -0.013(4) -0.007(4) 0.002(3)
C11A 0.041(7) 0.050(7) 0.071(8) -0.012(6) 0.000(6) -0.006(6)
C12A 0.053(9) 0.063(9) 0.080(9) 0.007(7) -0.012(7) -0.005(8)
N8A 0.085(13) 0.111(13) 0.095(13) 0.020(10) -0.001(10) -0.019(11)
N5B 0.038(4) 0.037(4) 0.038(3) -0.004(3) 0.009(3) 0.008(3)
C7B 0.057(5) 0.039(6) 0.041(4) 0.007(4) 0.008(4) 0.007(4)
C8B 0.068(6) 0.062(5) 0.039(4) 0.003(4) 0.004(4) -0.002(5)
N6B 0.071(7) 0.058(7) 0.050(5) -0.001(5) -0.008(5) -0.005(6)
C9B 0.070(5) 0.059(6) 0.046(5) -0.007(4) -0.016(5) 0.002(4)
C10B 0.059(5) 0.075(6) 0.047(6) -0.014(5) -0.015(5) -0.004(4)
N7B 0.037(4) 0.043(4) 0.052(6) -0.013(4) -0.007(4) 0.002(3)
C11B 0.045(8) 0.057(8) 0.073(8) 0.001(7) -0.001(7) -0.007(6)
C12B 0.040(8) 0.058(8) 0.071(9) 0.008(7) 0.001(7) -0.004(6)
N8B 0.062(11) 0.068(10) 0.072(11) -0.004(9) 0.028(9) -0.002(8)

_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
In1 Te2 2.7498(7) . ?
In1 Te2 2.7498(7) 2_554 ?
In1 Te1 2.7926(8) . ?
In1 Te1 2.7926(8) 2_554 ?
In2 Te5 2.7508(8) . ?
In2 Te2 2.7597(8) . ?
In2 Te4 2.7749(9) . ?
In2 Te3 2.8027(8) . ?
In3 Te5 2.7715(7) 2_554 ?
In3 Te5 2.7715(7) . ?
In3 Te6 2.7900(8) 2_554 ?
In3 Te6 2.7900(8) . ?
Te1 In4 2.7059(9) . ?
Te3 In4 2.7285(9) 2_554 ?
Te4 In5 2.7112(11) 2_554 ?
Te6 In5 2.7242(10) . ?
In4 N2A 2.178(12) . ?
In4 N1A 2.317(8) . ?
In4 N2B 2.432(14) . ?
In4 N3A 2.397(11) . ?
In4 N3B 2.531(12) . ?
In4 Te3 2.7284(9) 2_554 ?
In5 N5A 2.308(8) . ?
In5 N7B 2.341(12) . ?
In5 N6B 2.311(14) . ?
In5 N6A 2.385(14) . ?
In5 N7A 2.454(12) . ?
In5 Te4 2.7113(11) 2_554 ?
N1A C1A 1.481(12) . ?
N1A H1A1 0.9200 . ?
N1A H1A2 0.9200 . ?
C1A C2A 1.513(16) . ?
C1A H1A3 0.9900 . ?
C1A H1A4 0.9900 . ?
C2A N2A 1.418(15) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
N2A C3A 1.471(15) . ?
N2A H2A 0.9300 . ?
C3A C4A 1.511(19) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A N3A 1.482(18) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
N3A C5A 1.444(17) . ?
N3A H3A 0.9300 . ?
C5A C6A 1.48(2) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A N4A 1.45(2) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
N4A H4A3 0.91(2) . ?
N4A H4A4 0.94(3) . ?
C1B C2B 1.512(16) . ?
C1B H1B3 0.9900 . ?
C1B H1B4 0.9900 . ?
C2B N2B 1.418(15) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
N2B C3B 1.470(15) . ?
N2B H2B 0.9300 . ?
C3B C4B 1.51(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B N3B 1.482(19) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
N3B C5B 1.445(17) . ?
N3B H3B 0.9300 . ?
C5B C6B 1.48(2) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B N4B 1.45(2) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
N4B H4B3 0.90(3) . ?
N4B H4B4 0.91(3) . ?
N5A C7A 1.461(13) . ?
N5A H5A3 0.9200 . ?
N5A H5A4 0.9200 . ?
C7A C8A 1.501(19) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A N6A 1.39(2) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
N6A C9A 1.456(19) . ?
N6A H6A 0.9300 . ?
C9A C10A 1.47(2) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A N7A 1.408(19) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N7A C11A 1.47(2) . ?
N7A H7A 0.9300 . ?
C11A C12A 1.46(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A N8A 1.46(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
N8A H8A3 0.91(3) . ?
N8A H8A4 0.90(3) . ?
N8A H8B4 1.02(3) . ?
N8A H8B5 0.81(3) . ?
C7B C8B 1.501(19) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B N6B 1.39(2) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
N6B C9B 1.452(19) . ?
N6B H6B 0.9300 . ?
C9B C10B 1.47(2) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B N7B 1.405(19) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N7B C11B 1.46(2) . ?
N7B H7B 0.9300 . ?
C11B C12B 1.46(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B N8B 1.46(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
N8B H8A3 1.19(2) . ?
N8B H8A4 0.40(2) . ?
N8B H8B4 0.92(2) . ?
N8B H8B5 0.92(2) . ?

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
Te2 In1 Te2 121.62(4) . 2_554 ?
Te2 In1 Te1 106.777(18) . . ?
Te2 In1 Te1 110.959(18) 2_554 . ?
Te2 In1 Te1 110.961(18) . 2_554 ?
Te2 In1 Te1 106.778(18) 2_554 2_554 ?
Te1 In1 Te1 96.99(3) . 2_554 ?
Te5 In2 Te2 115.73(3) . . ?
Te5 In2 Te4 112.24(3) . . ?
Te2 In2 Te4 106.52(3) . . ?
Te5 In2 Te3 107.66(3) . . ?
Te2 In2 Te3 112.39(3) . . ?
Te4 In2 Te3 101.43(3) . . ?
Te5 In3 Te5 121.79(4) 2_554 . ?
Te5 In3 Te6 104.69(2) 2_554 2_554 ?
Te5 In3 Te6 111.694(19) . 2_554 ?
Te5 In3 Te6 111.697(19) 2_554 . ?
Te5 In3 Te6 104.69(2) . . ?
Te6 In3 Te6 100.32(4) 2_554 . ?
In4 Te1 In1 99.80(3) . . ?
In1 Te2 In2 102.82(2) . . ?
In4 Te3 In2 98.17(3) 2_554 . ?
In5 Te4 In2 97.85(3) 2_554 . ?
In2 Te5 In3 103.24(2) . . ?
In5 Te6 In3 99.03(3) . . ?
N2A In4 N1A 75.7(4) . . ?
N2A In4 N2B 6.4(5) . . ?
N1A In4 N2B 70.8(3) . . ?
N2A In4 N3A 76.7(4) . . ?
N1A In4 N3A 151.6(4) . . ?
N2B In4 N3A 82.1(5) . . ?
N2A In4 N3B 64.7(5) . . ?
N1A In4 N3B 140.0(5) . . ?
N2B In4 N3B 70.1(4) . . ?
N3A In4 N3B 12.0(4) . . ?
N2A In4 Te1 128.0(5) . . ?
N1A In4 Te1 97.94(18) . . ?
N2B In4 Te1 131.8(6) . . ?
N3A In4 Te1 93.7(4) . . ?
N3B In4 Te1 101.8(5) . . ?
N2A In4 Te3 106.3(5) . 2_554 ?
N1A In4 Te3 103.54(19) . 2_554 ?
N2B In4 Te3 103.2(5) . 2_554 ?
N3A In4 Te3 90.5(4) . 2_554 ?
N3B In4 Te3 93.0(6) . 2_554 ?
Te1 In4 Te3 124.97(3) . 2_554 ?
N5A In5 N7B 144.7(5) . . ?
N5A In5 N6B 74.0(4) . . ?
N7B In5 N6B 73.2(5) . . ?
N5A In5 N6A 72.6(4) . . ?
N7B In5 N6A 80.7(6) . . ?
N6B In5 N6A 19.6(6) . . ?
N5A In5 N7A 136.8(5) . . ?
N7B In5 N7A 10.7(4) . . ?
N6B In5 N7A 63.6(6) . . ?
N6A In5 N7A 70.1(5) . . ?
N5A In5 Te4 107.5(2) . 2_554 ?
N7B In5 Te4 96.7(5) . 2_554 ?
N6B In5 Te4 112.0(4) . 2_554 ?
N6A In5 Te4 93.5(4) . 2_554 ?
N7A In5 Te4 96.0(5) . 2_554 ?
N5A In5 Te6 95.8(2) . . ?
N7B In5 Te6 90.6(4) . . ?
N6B In5 Te6 122.0(4) . . ?
N6A In5 Te6 141.1(4) . . ?
N7A In5 Te6 99.6(4) . . ?
Te4 In5 Te6 125.24(4) 2_554 . ?
C1A N1A In4 110.1(7) . . ?
C1A N1A H1A1 109.6 . . ?
In4 N1A H1A1 109.6 . . ?
C1A N1A H1A2 109.6 . . ?
In4 N1A H1A2 109.6 . . ?
H1A1 N1A H1A2 108.2 . . ?
N1A C1A C2A 111.4(10) . . ?
N1A C1A H1A3 109.4 . . ?
C2A C1A H1A3 109.4 . . ?
N1A C1A H1A4 109.4 . . ?
C2A C1A H1A4 109.4 . . ?
H1A3 C1A H1A4 108.0 . . ?
N2A C2A C1A 111.9(9) . . ?
N2A C2A H2A1 109.2 . . ?
C1A C2A H2A1 109.2 . . ?
N2A C2A H2A2 109.2 . . ?
C1A C2A H2A2 109.2 . . ?
H2A1 C2A H2A2 107.9 . . ?
C2A N2A C3A 114.2(10) . . ?
C2A N2A In4 108.2(9) . . ?
C3A N2A In4 109.9(10) . . ?
C2A N2A H2A 108.1 . . ?
C3A N2A H2A 108.1 . . ?
In4 N2A H2A 108.1 . . ?
N2A C3A C4A 111.2(11) . . ?
N2A C3A H3A1 109.4 . . ?
C4A C3A H3A1 109.4 . . ?
N2A C3A H3A2 109.4 . . ?
C4A C3A H3A2 109.4 . . ?
H3A1 C3A H3A2 108.0 . . ?
N3A C4A C3A 111.1(11) . . ?
N3A C4A H4A1 109.4 . . ?
C3A C4A H4A1 109.4 . . ?
N3A C4A H4A2 109.4 . . ?
C3A C4A H4A2 109.4 . . ?
H4A1 C4A H4A2 108.0 . . ?
C5A N3A C4A 116.4(12) . . ?
C5A N3A In4 122.9(10) . . ?
C4A N3A In4 108.1(9) . . ?
C5A N3A H3A 101.9 . . ?
C4A N3A H3A 101.9 . . ?
In4 N3A H3A 101.9 . . ?
N3A C5A C6A 120.5(12) . . ?
N3A C5A H5A1 107.2 . . ?
C6A C5A H5A1 107.2 . . ?
N3A C5A H5A2 107.2 . . ?
C6A C5A H5A2 107.2 . . ?
H5A1 C5A H5A2 106.8 . . ?
N4A C6A C5A 104.1(16) . . ?
N4A C6A H6A1 110.9 . . ?
C5A C6A H6A1 110.9 . . ?
N4A C6A H6A2 110.9 . . ?
C5A C6A H6A2 110.9 . . ?
H6A1 C6A H6A2 109.0 . . ?
C6A N4A H4A3 109(2) . . ?
C6A N4A H4A4 107(2) . . ?
H4A3 N4A H4A4 107(3) . . ?
C2B C1B H1B3 109.3 . . ?
C2B C1B H1B4 109.3 . . ?
H1B3 C1B H1B4 108.0 . . ?
N2B C2B C1B 112.2(10) . . ?
N2B C2B H2B1 109.2 . . ?
C1B C2B H2B1 109.2 . . ?
N2B C2B H2B2 109.2 . . ?
C1B C2B H2B2 109.2 . . ?
H2B1 C2B H2B2 107.9 . . ?
C2B N2B C3B 114.1(11) . . ?
C2B N2B In4 107.1(11) . . ?
C3B N2B In4 110.2(11) . . ?
C2B N2B H2B 108.5 . . ?
C3B N2B H2B 108.5 . . ?
In4 N2B H2B 108.5 . . ?
N2B C3B C4B 110.8(12) . . ?
N2B C3B H3B1 109.5 . . ?
C4B C3B H3B1 109.5 . . ?
N2B C3B H3B2 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 108.1 . . ?
N3B C4B C3B 111.6(12) . . ?
N3B C4B H4B1 109.3 . . ?
C3B C4B H4B1 109.3 . . ?
N3B C4B H4B2 109.3 . . ?
C3B C4B H4B2 109.3 . . ?
H4B1 C4B H4B2 108.0 . . ?
C5B N3B C4B 115.2(12) . . ?
C5B N3B In4 126.6(15) . . ?
C4B N3B In4 112.6(9) . . ?
C5B N3B H3B 97.8 . . ?
C4B N3B H3B 97.8 . . ?
In4 N3B H3B 97.8 . . ?
N3B C5B C6B 120.6(13) . . ?
N3B C5B H5B1 107.2 . . ?
C6B C5B H5B1 107.2 . . ?
N3B C5B H5B2 107.2 . . ?
C6B C5B H5B2 107.2 . . ?
H5B1 C5B H5B2 106.8 . . ?
N4B C6B C5B 104.2(16) . . ?
N4B C6B H6B1 110.9 . . ?
C5B C6B H6B1 110.9 . . ?
N4B C6B H6B2 110.9 . . ?
C5B C6B H6B2 110.9 . . ?
H6B1 C6B H6B2 108.9 . . ?
C6B N4B H4B3 106(3) . . ?
C6B N4B H4B4 108(3) . . ?
H4B3 N4B H4B4 110(3) . . ?
C7A N5A In5 114.7(8) . . ?
C7A N5A H5A3 108.6 . . ?
In5 N5A H5A3 108.6 . . ?
C7A N5A H5A4 108.6 . . ?
In5 N5A H5A4 108.6 . . ?
H5A3 N5A H5A4 107.6 . . ?
N5A C7A C8A 110.0(12) . . ?
N5A C7A H7A1 109.7 . . ?
C8A C7A H7A1 109.7 . . ?
N5A C7A H7A2 109.7 . . ?
C8A C7A H7A2 109.7 . . ?
H7A1 C7A H7A2 108.2 . . ?
N6A C8A C7A 113.9(17) . . ?
N6A C8A H8A1 108.8 . . ?
C7A C8A H8A1 108.8 . . ?
N6A C8A H8A2 108.8 . . ?
C7A C8A H8A2 108.8 . . ?
H8A1 C8A H8A2 107.7 . . ?
C8A N6A C9A 116.6(15) . . ?
C8A N6A In5 111.5(10) . . ?
C9A N6A In5 116.1(11) . . ?
C8A N6A H6A 103.5 . . ?
C9A N6A H6A 103.5 . . ?
In5 N6A H6A 103.5 . . ?
N6A C9A C10A 115.0(14) . . ?
N6A C9A H9A1 108.5 . . ?
C10A C9A H9A1 108.5 . . ?
N6A C9A H9A2 108.5 . . ?
C10A C9A H9A2 108.5 . . ?
H9A1 C9A H9A2 107.5 . . ?
N7A C10A C9A 113.9(13) . . ?
N7A C10A H10A 108.8 . . ?
C9A C10A H10A 108.8 . . ?
N7A C10A H10B 108.8 . . ?
C9A C10A H10B 108.8 . . ?
H10A C10A H10B 107.7 . . ?
C10A N7A C11A 115.9(13) . . ?
C10A N7A In5 115.1(10) . . ?
C11A N7A In5 109.7(14) . . ?
C10A N7A H7A 104.9 . . ?
C11A N7A H7A 104.9 . . ?
In5 N7A H7A 104.9 . . ?
N7A C11A C12A 115.0(14) . . ?
N7A C11A H11A 108.5 . . ?
C12A C11A H11A 108.5 . . ?
N7A C11A H11B 108.5 . . ?
C12A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
N8A C12A C11A 112.3(18) . . ?
N8A C12A H12A 109.1 . . ?
C11A C12A H12A 109.1 . . ?
N8A C12A H12B 109.1 . . ?
C11A C12A H12B 109.1 . . ?
H12A C12A H12B 107.9 . . ?
C12A N8A H8A3 108(2) . . ?
C12A N8A H8A4 109(2) . . ?
H8A3 N8A H8A4 110(3) . . ?
C12A N8A H8B4 134(2) . . ?
H8A3 N8A H8B4 113(2) . . ?
H8A4 N8A H8B4 38.5(12) . . ?
C12A N8A H8B5 104(3) . . ?
H8A3 N8A H8B5 20.9(7) . . ?
H8A4 N8A H8B5 93(3) . . ?
H8B4 N8A H8B5 108(3) . . ?
C8B C7B H7B1 109.5 . . ?
C8B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 108.1 . . ?
N6B C8B C7B 114.2(17) . . ?
N6B C8B H8B1 108.7 . . ?
C7B C8B H8B1 108.7 . . ?
N6B C8B H8B2 108.7 . . ?
C7B C8B H8B2 108.7 . . ?
H8B1 C8B H8B2 107.6 . . ?
C8B N6B C9B 118.1(16) . . ?
C8B N6B In5 103.3(11) . . ?
C9B N6B In5 107.6(11) . . ?
C8B N6B H6B 109.2 . . ?
C9B N6B H6B 109.2 . . ?
In5 N6B H6B 109.2 . . ?
N6B C9B C10B 116.8(13) . . ?
N6B C9B H9B1 108.1 . . ?
C10B C9B H9B1 108.1 . . ?
N6B C9B H9B2 108.1 . . ?
C10B C9B H9B2 108.1 . . ?
H9B1 C9B H9B2 107.3 . . ?
N7B C10B C9B 115.1(14) . . ?
N7B C10B H10C 108.5 . . ?
C9B C10B H10C 108.5 . . ?
N7B C10B H10D 108.5 . . ?
C9B C10B H10D 108.5 . . ?
H10C C10B H10D 107.5 . . ?
C10B N7B C11B 117.7(13) . . ?
C10B N7B In5 102.9(11) . . ?
C11B N7B In5 116.7(11) . . ?
C10B N7B H7B 106.2 . . ?
C11B N7B H7B 106.2 . . ?
In5 N7B H7B 106.2 . . ?
N7B C11B C12B 115.7(14) . . ?
N7B C11B H11C 108.3 . . ?
C12B C11B H11C 108.3 . . ?
N7B C11B H11D 108.3 . . ?
C12B C11B H11D 108.3 . . ?
H11C C11B H11D 107.4 . . ?
N8B C12B C11B 113.0(17) . . ?
N8B C12B H8A4 15.8(9) . . ?
C11B C12B H8A4 109.9(16) . . ?
N8B C12B H12C 109.0 . . ?
C11B C12B H12C 109.0 . . ?
H8A4 C12B H12C 96.5 . . ?
N8B C12B H12D 109.0 . . ?
C11B C12B H12D 109.0 . . ?
H8A4 C12B H12D 123.4 . . ?
H12C C12B H12D 107.8 . . ?
C12B N8B H8A3 112.6(18) . . ?
C12B N8B H8A4 80(3) . . ?
H8A3 N8B H8A4 132(4) . . ?
C12B N8B H8B4 109(2) . . ?
H8A3 N8B H8B4 98.8(19) . . ?
H8A4 N8B H8B4 36(2) . . ?
C12B N8B H8B5 109.0(19) . . ?
H8A3 N8B H8B5 9.6(4) . . ?
H8A4 N8B H8B5 141(5) . . ?
H8B4 N8B H8B5 108(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te2 In1 Te1 In4 -74.63(3) . . . . ?
Te2 In1 Te1 In4 59.95(3) 2_554 . . . ?
Te1 In1 Te1 In4 170.95(3) 2_554 . . . ?
Te2 In1 Te2 In2 57.052(17) 2_554 . . . ?
Te1 In1 Te2 In2 -174.31(2) . . . . ?
Te1 In1 Te2 In2 -69.74(3) 2_554 . . . ?
Te5 In2 Te2 In1 -53.72(3) . . . . ?
Te4 In2 Te2 In1 -179.25(3) . . . . ?
Te3 In2 Te2 In1 70.53(3) . . . . ?
Te5 In2 Te3 In4 69.13(3) . . . 2_554 ?
Te2 In2 Te3 In4 -59.47(3) . . . 2_554 ?
Te4 In2 Te3 In4 -172.86(3) . . . 2_554 ?
Te5 In2 Te4 In5 -60.84(4) . . . 2_554 ?
Te2 In2 Te4 In5 66.78(3) . . . 2_554 ?
Te3 In2 Te4 In5 -175.49(3) . . . 2_554 ?
Te2 In2 Te5 In3 -52.26(3) . . . . ?
Te4 In2 Te5 In3 70.28(3) . . . . ?
Te3 In2 Te5 In3 -178.93(2) . . . . ?
Te5 In3 Te5 In2 56.353(18) 2_554 . . . ?
Te6 In3 Te5 In2 -68.23(3) 2_554 . . . ?
Te6 In3 Te5 In2 -175.90(2) . . . . ?
Te5 In3 Te6 In5 58.18(3) 2_554 . . . ?
Te5 In3 Te6 In5 -75.49(3) . . . . ?
Te6 In3 Te6 In5 168.65(3) 2_554 . . . ?
In1 Te1 In4 N2A 130.6(4) . . . . ?
In1 Te1 In4 N1A 52.55(18) . . . . ?
In1 Te1 In4 N2B 123.8(4) . . . . ?
In1 Te1 In4 N3A -153.4(4) . . . . ?
In1 Te1 In4 N3B -162.4(5) . . . . ?
In1 Te1 In4 Te3 -60.16(4) . . . 2_554 ?
In3 Te6 In5 N5A 55.4(2) . . . . ?
In3 Te6 In5 N7B -159.4(5) . . . . ?
In3 Te6 In5 N6B 130.1(4) . . . . ?
In3 Te6 In5 N6A 124.7(6) . . . . ?
In3 Te6 In5 N7A -165.1(5) . . . . ?
In3 Te6 In5 Te4 -60.77(4) . . . 2_554 ?
N2A In4 N1A C1A 12.9(11) . . . . ?
N2B In4 N1A C1A 8.6(16) . . . . ?
N3A In4 N1A C1A 26.9(17) . . . . ?
N3B In4 N1A C1A 21.0(16) . . . . ?
Te1 In4 N1A C1A 140.2(13) . . . . ?
Te3 In4 N1A C1A -90.8(13) 2_554 . . . ?
In4 N1A C1A C2A 10.3(16) . . . . ?
N1A C1A C2A N2A -42.5(18) . . . . ?
C1A C2A N2A C3A 176.7(14) . . . . ?
C1A C2A N2A In4 53.9(15) . . . . ?
N1A In4 N2A C2A -35.3(11) . . . . ?
N2B In4 N2A C2A 4(7) . . . . ?
N3A In4 N2A C2A 151.5(11) . . . . ?
N3B In4 N2A C2A 150.4(13) . . . . ?
Te1 In4 N2A C2A -124.2(10) . . . . ?
Te3 In4 N2A C2A 64.9(11) 2_554 . . . ?
N1A In4 N2A C3A -160.6(11) . . . . ?
N2B In4 N2A C3A -122(7) . . . . ?
N3A In4 N2A C3A 26.2(10) . . . . ?
N3B In4 N2A C3A 25.1(10) . . . . ?
Te1 In4 N2A C3A 110.4(10) . . . . ?
Te3 In4 N2A C3A -60.4(10) 2_554 . . . ?
C2A N2A C3A C4A -172.6(16) . . . . ?
In4 N2A C3A C4A -50.7(15) . . . . ?
N2A C3A C4A N3A 51.8(18) . . . . ?
C3A C4A N3A C5A -169.5(15) . . . . ?
C3A C4A N3A In4 -26.3(15) . . . . ?
N2A In4 N3A C5A 140.7(15) . . . . ?
N1A In4 N3A C5A 126.8(14) . . . . ?
N2B In4 N3A C5A 144.1(16) . . . . ?
N3B In4 N3A C5A 145(4) . . . . ?
Te1 In4 N3A C5A 12.4(15) . . . . ?
Te3 In4 N3A C5A -112.7(15) 2_554 . . . ?
N2A In4 N3A C4A 0.4(11) . . . . ?
N1A In4 N3A C4A -13.6(17) . . . . ?
N2B In4 N3A C4A 3.8(12) . . . . ?
N3B In4 N3A C4A 5(4) . . . . ?
Te1 In4 N3A C4A -127.9(10) . . . . ?
Te3 In4 N3A C4A 107.0(10) 2_554 . . . ?
C4A N3A C5A C6A -56(2) . . . . ?
In4 N3A C5A C6A 166.8(16) . . . . ?
N3A C5A C6A N4A -80(3) . . . . ?
C1B C2B N2B C3B 174.1(17) . . . . ?
C1B C2B N2B In4 51.9(18) . . . . ?
N2A In4 N2B C2B -175(7) . . . . ?
N1A In4 N2B C2B -35.1(13) . . . . ?
N3A In4 N2B C2B 153.6(14) . . . . ?
N3B In4 N2B C2B 153.3(14) . . . . ?
Te1 In4 N2B C2B -118.5(13) . . . . ?
Te3 In4 N2B C2B 64.9(13) 2_554 . . . ?
N2A In4 N2B C3B 61(6) . . . . ?
N1A In4 N2B C3B -159.7(13) . . . . ?
N3A In4 N2B C3B 29.0(12) . . . . ?
N3B In4 N2B C3B 28.7(13) . . . . ?
Te1 In4 N2B C3B 116.9(12) . . . . ?
Te3 In4 N2B C3B -59.7(12) 2_554 . . . ?
C2B N2B C3B C4B -174.2(19) . . . . ?
In4 N2B C3B C4B -53.7(17) . . . . ?
N2B C3B C4B N3B 53(2) . . . . ?
C3B C4B N3B C5B 180(2) . . . . ?
C3B C4B N3B In4 -25(2) . . . . ?
N2A In4 N3B C5B 147(2) . . . . ?
N1A In4 N3B C5B 137.9(17) . . . . ?
N2B In4 N3B C5B 150(2) . . . . ?
N3A In4 N3B C5B -28(3) . . . . ?
Te1 In4 N3B C5B 20(2) . . . . ?
Te3 In4 N3B C5B -107(2) 2_554 . . . ?
N2A In4 N3B C4B -5.6(15) . . . . ?
N1A In4 N3B C4B -14(2) . . . . ?
N2B In4 N3B C4B -1.8(15) . . . . ?
N3A In4 N3B C4B 179(5) . . . . ?
Te1 In4 N3B C4B -132.3(15) . . . . ?
Te3 In4 N3B C4B 101.1(15) 2_554 . . . ?
C4B N3B C5B C6B -155(3) . . . . ?
In4 N3B C5B C6B 53(4) . . . . ?
N3B C5B C6B N4B 176(3) . . . . ?
N7B In5 N5A C7A 53.1(16) . . . . ?
N6B In5 N5A C7A 30.8(14) . . . . ?
N6A In5 N5A C7A 10.4(14) . . . . ?
N7A In5 N5A C7A 41.8(15) . . . . ?
Te4 In5 N5A C7A -77.8(13) 2_554 . . . ?
Te6 In5 N5A C7A 152.4(13) . . . . ?
In5 N5A C7A C8A -33(2) . . . . ?
N5A C7A C8A N6A 48(3) . . . . ?
C7A C8A N6A C9A -175(2) . . . . ?
C7A C8A N6A In5 -38(3) . . . . ?
N5A In5 N6A C8A 15.1(15) . . . . ?
N7B In5 N6A C8A -141.5(17) . . . . ?
N6B In5 N6A C8A -76(2) . . . . ?
N7A In5 N6A C8A -142.6(17) . . . . ?
Te4 In5 N6A C8A 122.3(16) 2_554 . . . ?
Te6 In5 N6A C8A -62.2(17) . . . . ?
N5A In5 N6A C9A 151.8(16) . . . . ?
N7B In5 N6A C9A -4.8(16) . . . . ?
N6B In5 N6A C9A 60.8(16) . . . . ?
N7A In5 N6A C9A -5.9(15) . . . . ?
Te4 In5 N6A C9A -100.9(15) 2_554 . . . ?
Te6 In5 N6A C9A 74.5(16) . . . . ?
C8A N6A C9A C10A 159(2) . . . . ?
In5 N6A C9A C10A 24(2) . . . . ?
N6A C9A C10A N7A -36(3) . . . . ?
C9A C10A N7A C11A 160.5(19) . . . . ?
C9A C10A N7A In5 31(2) . . . . ?
N5A In5 N7A C10A -45.3(18) . . . . ?
N7B In5 N7A C10A 173(5) . . . . ?
N6B In5 N7A C10A -33.4(15) . . . . ?
N6A In5 N7A C10A -13.3(16) . . . . ?
Te4 In5 N7A C10A 78.2(16) 2_554 . . . ?
Te6 In5 N7A C10A -154.5(15) . . . . ?
N5A In5 N7A C11A -178.2(8) . . . . ?
N7B In5 N7A C11A 40(4) . . . . ?
N6B In5 N7A C11A -166.4(12) . . . . ?
N6A In5 N7A C11A -146.3(11) . . . . ?
Te4 In5 N7A C11A -54.7(10) 2_554 . . . ?
Te6 In5 N7A C11A 72.6(10) . . . . ?
C10A N7A C11A C12A 139(2) . . . . ?
In5 N7A C11A C12A -88(2) . . . . ?
N7A C11A C12A N8A -177(2) . . . . ?
C7B C8B N6B C9B 175(2) . . . . ?
C7B C8B N6B In5 57(2) . . . . ?
N5A In5 N6B C8B -37.3(13) . . . . ?
N7B In5 N6B C8B 156.0(15) . . . . ?
N6A In5 N6B C8B 45.8(13) . . . . ?
N7A In5 N6B C8B 151.1(15) . . . . ?
Te4 In5 N6B C8B 65.5(14) 2_554 . . . ?
Te6 In5 N6B C8B -124.1(13) . . . . ?
N5A In5 N6B C9B -162.9(14) . . . . ?
N7B In5 N6B C9B 30.4(13) . . . . ?
N6A In5 N6B C9B -79.8(18) . . . . ?
N7A In5 N6B C9B 25.5(14) . . . . ?
Te4 In5 N6B C9B -60.2(14) 2_554 . . . ?
Te6 In5 N6B C9B 110.3(14) . . . . ?
C8B N6B C9B C10B -132(2) . . . . ?
In5 N6B C9B C10B -15(2) . . . . ?
N6B C9B C10B N7B -24(3) . . . . ?
C9B C10B N7B C11B 178.6(19) . . . . ?
C9B C10B N7B In5 49(2) . . . . ?
N5A In5 N7B C10B -64.1(16) . . . . ?
N6B In5 N7B C10B -41.7(14) . . . . ?
N6A In5 N7B C10B -23.2(13) . . . . ?
N7A In5 N7B C10B -18(4) . . . . ?
Te4 In5 N7B C10B 69.3(13) 2_554 . . . ?
Te6 In5 N7B C10B -165.1(13) . . . . ?
N5A In5 N7B C11B 165.4(13) . . . . ?
N6B In5 N7B C11B -172.2(16) . . . . ?
N6A In5 N7B C11B -153.6(16) . . . . ?
N7A In5 N7B C11B -148(5) . . . . ?
Te4 In5 N7B C11B -61.2(15) 2_554 . . . ?
Te6 In5 N7B C11B 64.4(15) . . . . ?
C10B N7B C11B C12B 64(3) . . . . ?
In5 N7B C11B C12B -172.4(19) . . . . ?
N7B C11B C12B N8B 171.4(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4B H4B3 N8B 0.90(3) 2.36(2) 3.26(3) 174(2) 1_565
N8B H8B5 N4B 0.92(2) 2.67(3) 3.26(3) 122.9(13) 1_545

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.255
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.281