#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302572
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Ramalingam Thirumoorthi'
_publ_contact_author             'Vadapalli Chandrasekhar'
_publ_contact_author_email       vc@iitk.ac.in
_publ_section_title
;
Tellurasiloxane Cages Containing Te6Si4O12 and Te6Si6O15 Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6236
_journal_page_last               6241
_journal_paper_doi               10.1021/ic900562n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C76 H68 O10 Si4 Te2, C2 H3 N'
_chemical_formula_sum            'C78 H71 N O10 Si4 Te2'
_chemical_formula_weight         1549.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.053(5)
_cell_angle_beta                 75.640(5)
_cell_angle_gamma                86.924(5)
_cell_formula_units_Z            2
_cell_length_a                   12.963(5)
_cell_length_b                   15.505(5)
_cell_length_c                   18.489(5)
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.27
_cell_volume                     3595(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21721
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8347
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         15204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+20.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                10838
_reflns_number_total             15204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900562n_si_001_4.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4302572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.08967(3) 0.41106(3) 0.57188(2) 0.01843(12) Uani 1 1 d . . .
Te2 Te -0.08220(4) 0.94016(3) 0.91414(2) 0.02241(12) Uani 1 1 d . . .
Si1 Si -0.07222(14) 0.26621(11) 0.55523(10) 0.0174(4) Uani 1 1 d . . .
Si2 Si 0.21845(14) 0.59129(11) 0.50317(10) 0.0177(4) Uani 1 1 d . . .
Si3 Si 0.23038(15) 0.88824(12) 1.01344(10) 0.0223(4) Uani 1 1 d . . .
Si4 Si 0.06960(15) 0.77398(12) 0.95152(10) 0.0211(4) Uani 1 1 d . . .
O1 O -0.1323(4) 0.3539(3) 0.5324(2) 0.0208(10) Uani 1 1 d . . .
O2 O 0.0175(3) 0.2946(3) 0.5964(2) 0.0208(10) Uani 1 1 d . . .
O3 O 0.1579(3) 0.5293(3) 0.5690(3) 0.0206(10) Uani 1 1 d . . .
O4 O 0.4677(4) 0.2356(3) 0.6824(3) 0.0275(11) Uani 1 1 d . . .
O5 O -0.1775(5) 0.5440(4) 0.8820(3) 0.0435(14) Uani 1 1 d . . .
O6 O 0.1720(4) 0.9442(3) 1.0862(3) 0.0254(10) Uani 1 1 d . . .
O7 O 0.1436(4) 0.8386(3) 0.9821(2) 0.0252(10) Uani 1 1 d . . .
O8 O 0.0058(4) 0.8242(3) 0.8975(2) 0.0253(10) Uani 1 1 d . . .
O9 O -0.4360(4) 0.7450(3) 0.8168(3) 0.0330(12) Uani 1 1 d . . .
O10 O 0.1915(4) 1.0578(3) 0.6032(3) 0.0296(11) Uani 1 1 d . . .
N1 N 0.3834(7) 0.1106(6) 0.3845(5) 0.061(2) Uani 1 1 d . . .
C1 C -0.0089(5) 0.2036(4) 0.4682(4) 0.0195(13) Uani 1 1 d . . .
C2 C 0.0391(5) 0.1221(4) 0.4727(4) 0.0264(15) Uani 1 1 d . . .
H2 H 0.0344 0.0975 0.5196 0.032 Uiso 1 1 calc R . .
C3 C 0.0938(6) 0.0759(5) 0.4101(4) 0.0338(17) Uani 1 1 d . . .
H3 H 0.1249 0.0213 0.4147 0.041 Uiso 1 1 calc R . .
C4 C 0.1009(6) 0.1128(5) 0.3409(4) 0.0379(19) Uani 1 1 d . . .
H4 H 0.1374 0.0827 0.2983 0.046 Uiso 1 1 calc R . .
C5 C 0.0550(7) 0.1931(5) 0.3337(4) 0.0390(19) Uani 1 1 d . . .
H5 H 0.0612 0.2175 0.2867 0.047 Uiso 1 1 calc R . .
C6 C -0.0005(6) 0.2377(5) 0.3965(4) 0.0279(15) Uani 1 1 d . . .
H6 H -0.0331 0.2915 0.3912 0.034 Uiso 1 1 calc R . .
C7 C -0.1694(5) 0.1976(4) 0.6178(4) 0.0228(14) Uani 1 1 d . . .
C8 C -0.1725(6) 0.1837(5) 0.6938(4) 0.0352(18) Uani 1 1 d . . .
H8 H -0.1269 0.2130 0.7152 0.042 Uiso 1 1 calc R . .
C9 C -0.2426(7) 0.1271(5) 0.7376(5) 0.040(2) Uani 1 1 d . . .
H9 H -0.2440 0.1191 0.7878 0.048 Uiso 1 1 calc R . .
C10 C -0.3092(6) 0.0834(5) 0.7060(4) 0.0313(17) Uani 1 1 d . . .
H10 H -0.3525 0.0428 0.7342 0.038 Uiso 1 1 calc R . .
C11 C -0.3131(5) 0.0986(5) 0.6327(4) 0.0245(15) Uani 1 1 d . . .
H11 H -0.3626 0.0724 0.6126 0.029 Uiso 1 1 calc R . .
C12 C -0.2419(5) 0.1535(4) 0.5904(4) 0.0227(14) Uani 1 1 d . . .
H12 H -0.2424 0.1614 0.5405 0.027 Uiso 1 1 calc R . .
C13 C 0.2203(5) 0.3532(4) 0.6078(3) 0.0173(13) Uani 1 1 d . . .
C14 C 0.2898(5) 0.4050(4) 0.6299(3) 0.0195(13) Uani 1 1 d . . .
H14 H 0.2803 0.4647 0.6276 0.023 Uiso 1 1 calc R . .
C15 C 0.3750(5) 0.3678(4) 0.6561(3) 0.0201(13) Uani 1 1 d . . .
H15 H 0.4212 0.4024 0.6723 0.024 Uiso 1 1 calc R . .
C16 C 0.3887(5) 0.2786(4) 0.6573(4) 0.0238(14) Uani 1 1 d . . .
C17 C 0.3190(5) 0.2267(4) 0.6341(4) 0.0242(15) Uani 1 1 d . . .
H17 H 0.3284 0.1669 0.6361 0.029 Uiso 1 1 calc R . .
C18 C 0.2361(5) 0.2637(4) 0.6081(4) 0.0177(13) Uani 1 1 d . . .
H18 H 0.1909 0.2290 0.5909 0.021 Uiso 1 1 calc R . .
C19 C 0.5324(6) 0.2857(5) 0.7168(4) 0.0330(17) Uani 1 1 d . . .
H19A H 0.5702 0.3257 0.6810 0.050 Uiso 1 1 calc R . .
H19B H 0.5826 0.2479 0.7339 0.050 Uiso 1 1 calc R . .
H19C H 0.4878 0.3169 0.7583 0.050 Uiso 1 1 calc R . .
C20 C -0.0025(5) 0.4529(5) 0.6769(3) 0.0235(14) Uani 1 1 d . . .
C21 C -0.0461(5) 0.5366(5) 0.6846(4) 0.0289(16) Uani 1 1 d . . .
H21 H -0.0361 0.5736 0.6436 0.035 Uiso 1 1 calc R . .
C22 C -0.1058(6) 0.5649(5) 0.7549(4) 0.0332(17) Uani 1 1 d . . .
H22 H -0.1362 0.6209 0.7606 0.040 Uiso 1 1 calc R . .
C23 C -0.1195(6) 0.5102(5) 0.8157(4) 0.0290(16) Uani 1 1 d . . .
C24 C -0.0717(6) 0.4257(5) 0.8072(4) 0.0303(16) Uani 1 1 d . . .
H24 H -0.0780 0.3892 0.8484 0.036 Uiso 1 1 calc R . .
C25 C -0.0161(6) 0.3980(5) 0.7381(4) 0.0295(16) Uani 1 1 d . . .
H25 H 0.0129 0.3416 0.7320 0.035 Uiso 1 1 calc R . .
C26 C -0.1964(8) 0.4893(6) 0.9464(5) 0.052(2) Uani 1 1 d . . .
H26A H -0.2240 0.4363 0.9351 0.078 Uiso 1 1 calc R . .
H26B H -0.2471 0.5178 0.9867 0.078 Uiso 1 1 calc R . .
H26C H -0.1307 0.4770 0.9606 0.078 Uiso 1 1 calc R . .
C27 C 0.3091(5) 0.5296(4) 0.4245(4) 0.0210(13) Uani 1 1 d . . .
C28 C 0.3980(5) 0.4819(4) 0.4347(4) 0.0274(15) Uani 1 1 d . . .
H28 H 0.4123 0.4819 0.4816 0.033 Uiso 1 1 calc R . .
C29 C 0.4667(6) 0.4342(4) 0.3782(4) 0.0294(16) Uani 1 1 d . . .
H29 H 0.5256 0.4032 0.3873 0.035 Uiso 1 1 calc R . .
C30 C 0.4464(6) 0.4334(5) 0.3080(4) 0.0351(18) Uani 1 1 d . . .
H30 H 0.4911 0.4016 0.2694 0.042 Uiso 1 1 calc R . .
C31 C 0.3582(6) 0.4811(6) 0.2967(4) 0.0366(19) Uani 1 1 d . . .
H31 H 0.3444 0.4812 0.2497 0.044 Uiso 1 1 calc R . .
C32 C 0.2900(6) 0.5287(4) 0.3533(4) 0.0265(15) Uani 1 1 d . . .
H32 H 0.2315 0.5601 0.3439 0.032 Uiso 1 1 calc R . .
C33 C 0.2929(5) 0.6653(4) 0.5478(3) 0.0203(13) Uani 1 1 d . . .
C34 C 0.3809(5) 0.7089(4) 0.5076(4) 0.0249(15) Uani 1 1 d . . .
H34 H 0.4079 0.6971 0.4571 0.030 Uiso 1 1 calc R . .
C35 C 0.4291(6) 0.7693(5) 0.5413(4) 0.0312(16) Uani 1 1 d . . .
H35 H 0.4859 0.7990 0.5131 0.037 Uiso 1 1 calc R . .
C36 C 0.3920(6) 0.7853(5) 0.6174(4) 0.0329(17) Uani 1 1 d . . .
H36 H 0.4244 0.8252 0.6404 0.039 Uiso 1 1 calc R . .
C37 C 0.3061(6) 0.7411(5) 0.6592(4) 0.0320(17) Uani 1 1 d . . .
H37 H 0.2815 0.7506 0.7102 0.038 Uiso 1 1 calc R . .
C38 C 0.2583(5) 0.6834(5) 0.6240(4) 0.0256(15) Uani 1 1 d . . .
H38 H 0.2003 0.6550 0.6523 0.031 Uiso 1 1 calc R . .
C39 C 0.3008(5) 0.9586(5) 0.9350(4) 0.0286(16) Uani 1 1 d . . .
C40 C 0.2730(6) 0.9615(5) 0.8673(4) 0.0377(19) Uani 1 1 d . . .
H40 H 0.2204 0.9265 0.8600 0.045 Uiso 1 1 calc R . .
C41 C 0.3218(7) 1.0153(7) 0.8105(5) 0.049(2) Uani 1 1 d . . .
H41 H 0.3023 1.0160 0.7653 0.059 Uiso 1 1 calc R . .
C42 C 0.3999(7) 1.0683(7) 0.8203(5) 0.055(3) Uani 1 1 d . . .
H42 H 0.4320 1.1048 0.7818 0.066 Uiso 1 1 calc R . .
C43 C 0.4301(7) 1.0674(6) 0.8861(5) 0.050(2) Uani 1 1 d . . .
H43 H 0.4837 1.1021 0.8922 0.060 Uiso 1 1 calc R . .
C44 C 0.3797(6) 1.0140(6) 0.9439(4) 0.039(2) Uani 1 1 d . . .
H44 H 0.3984 1.0148 0.9893 0.047 Uiso 1 1 calc R . .
C45 C 0.3205(6) 0.8049(5) 1.0432(4) 0.0278(16) Uani 1 1 d . . .
C46 C 0.4295(7) 0.7937(6) 1.0090(4) 0.043(2) Uani 1 1 d . . .
H46 H 0.4600 0.8301 0.9700 0.052 Uiso 1 1 calc R . .
C47 C 0.4932(7) 0.7292(7) 1.0322(5) 0.055(3) Uani 1 1 d . . .
H47 H 0.5655 0.7231 1.0088 0.066 Uiso 1 1 calc R . .
C48 C 0.4492(8) 0.6743(6) 1.0897(5) 0.051(2) Uani 1 1 d . . .
H48 H 0.4915 0.6304 1.1044 0.061 Uiso 1 1 calc R . .
C49 C 0.3442(8) 0.6843(6) 1.1247(5) 0.049(2) Uani 1 1 d . . .
H49 H 0.3149 0.6482 1.1643 0.059 Uiso 1 1 calc R . .
C50 C 0.2795(6) 0.7489(5) 1.1013(4) 0.0332(17) Uani 1 1 d . . .
H50 H 0.2074 0.7544 1.1254 0.040 Uiso 1 1 calc R . .
C51 C -0.0280(6) 0.7313(4) 1.0345(4) 0.0251(15) Uani 1 1 d . . .
C52 C -0.0708(8) 0.7827(6) 1.0960(5) 0.054(3) Uani 1 1 d . . .
H52 H -0.0469 0.8380 1.0974 0.065 Uiso 1 1 calc R . .
C53 C -0.1485(9) 0.7534(7) 1.1556(5) 0.067(3) Uani 1 1 d . . .
H53 H -0.1780 0.7899 1.1956 0.080 Uiso 1 1 calc R . .
C54 C -0.1823(8) 0.6709(7) 1.1560(5) 0.057(3) Uani 1 1 d . . .
H54 H -0.2332 0.6510 1.1967 0.068 Uiso 1 1 calc R . .
C55 C -0.1401(8) 0.6179(7) 1.0956(5) 0.060(3) Uani 1 1 d . . .
H55 H -0.1630 0.5621 1.0951 0.072 Uiso 1 1 calc R . .
C56 C -0.0642(7) 0.6477(6) 1.0361(4) 0.041(2) Uani 1 1 d . . .
H56 H -0.0361 0.6113 0.9958 0.049 Uiso 1 1 calc R . .
C57 C 0.1546(6) 0.6856(5) 0.8947(4) 0.0259(15) Uani 1 1 d . . .
C58 C 0.2549(6) 0.6598(4) 0.9025(4) 0.0283(16) Uani 1 1 d . . .
H58 H 0.2822 0.6866 0.9379 0.034 Uiso 1 1 calc R . .
C59 C 0.3159(6) 0.5946(5) 0.8584(4) 0.0357(18) Uani 1 1 d . . .
H59 H 0.3835 0.5784 0.8641 0.043 Uiso 1 1 calc R . .
C60 C 0.2757(7) 0.5538(5) 0.8060(4) 0.0374(19) Uani 1 1 d . . .
H60 H 0.3169 0.5108 0.7760 0.045 Uiso 1 1 calc R . .
C61 C 0.1748(6) 0.5766(5) 0.7978(4) 0.0354(18) Uani 1 1 d . . .
H61 H 0.1473 0.5482 0.7634 0.042 Uiso 1 1 calc R . .
C62 C 0.1150(7) 0.6420(5) 0.8414(4) 0.0348(18) Uani 1 1 d . . .
H62 H 0.0473 0.6578 0.8355 0.042 Uiso 1 1 calc R . .
C63 C -0.2034(5) 0.8762(4) 0.8810(4) 0.0215(14) Uani 1 1 d . . .
C64 C -0.2055(6) 0.7867(4) 0.8840(4) 0.0258(15) Uani 1 1 d . . .
H64 H -0.1530 0.7545 0.9004 0.031 Uiso 1 1 calc R . .
C65 C -0.2851(6) 0.7449(5) 0.8626(4) 0.0340(18) Uani 1 1 d . . .
H65 H -0.2865 0.6850 0.8654 0.041 Uiso 1 1 calc R . .
C66 C -0.3619(6) 0.7919(5) 0.8372(4) 0.0257(15) Uani 1 1 d . . .
C67 C -0.5216(6) 0.7911(5) 0.7955(4) 0.0346(18) Uani 1 1 d . . .
H67A H -0.5615 0.8258 0.8366 0.052 Uiso 1 1 calc R . .
H67B H -0.5674 0.7510 0.7820 0.052 Uiso 1 1 calc R . .
H67C H -0.4937 0.8277 0.7536 0.052 Uiso 1 1 calc R . .
C68 C -0.3620(6) 0.8810(5) 0.8350(4) 0.0285(16) Uani 1 1 d . . .
H68 H -0.4142 0.9129 0.8182 0.034 Uiso 1 1 calc R . .
C69 C -0.2834(6) 0.9227(5) 0.8583(4) 0.0275(15) Uani 1 1 d . . .
H69 H -0.2849 0.9828 0.8585 0.033 Uiso 1 1 calc R . .
C70 C 0.0103(5) 0.9789(4) 0.8090(4) 0.0218(14) Uani 1 1 d . . .
C71 C 0.0812(7) 0.9196(4) 0.7634(4) 0.0320(18) Uani 1 1 d . . .
H71 H 0.0875 0.8629 0.7798 0.038 Uiso 1 1 calc R . .
C72 C 0.1422(6) 0.9438(4) 0.6943(4) 0.0319(17) Uani 1 1 d . . .
H72 H 0.1882 0.9033 0.6644 0.038 Uiso 1 1 calc R . .
C73 C 0.1352(5) 1.0270(5) 0.6696(4) 0.0245(15) Uani 1 1 d . . .
C74 C 0.2592(10) 0.9988(6) 0.5545(5) 0.077(4) Uani 1 1 d . . .
H74A H 0.3121 0.9741 0.5780 0.115 Uiso 1 1 calc R . .
H74B H 0.2936 1.0282 0.5095 0.115 Uiso 1 1 calc R . .
H74C H 0.2182 0.9538 0.5425 0.115 Uiso 1 1 calc R . .
C75 C 0.0656(6) 1.0856(5) 0.7138(5) 0.040(2) Uani 1 1 d . . .
H75 H 0.0609 1.1423 0.6972 0.048 Uiso 1 1 calc R . .
C76 C 0.0025(6) 1.0625(5) 0.7823(4) 0.0347(18) Uani 1 1 d . . .
H76 H -0.0454 1.1032 0.8107 0.042 Uiso 1 1 calc R . .
C77 C 0.2802(8) 0.2583(6) 0.3962(6) 0.059(3) Uani 1 1 d . . .
H77A H 0.2819 0.2803 0.3471 0.088 Uiso 1 1 calc R . .
H77B H 0.3124 0.2979 0.4223 0.088 Uiso 1 1 calc R . .
H77C H 0.2076 0.2515 0.4232 0.088 Uiso 1 1 calc R . .
C78 C 0.3388(7) 0.1751(6) 0.3902(5) 0.040(2) Uani 1 1 d . . .
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'
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Te1 O3 169.16(18) . . ?
O2 Te1 C20 86.4(2) . . ?
O3 Te1 C20 84.2(2) . . ?
O2 Te1 C13 87.0(2) . . ?
O3 Te1 C13 88.9(2) . . ?
C20 Te1 C13 97.8(3) . . ?
O8 Te2 O6 171.16(18) . 2_577 ?
O8 Te2 C70 87.1(2) . . ?
O6 Te2 C70 86.4(2) 2_577 . ?
O8 Te2 C63 86.9(2) . . ?
O6 Te2 C63 88.4(2) 2_577 . ?
C70 Te2 C63 100.3(2) . . ?
O2 Si1 O1 108.0(2) . . ?
O2 Si1 C7 110.6(3) . . ?
O1 Si1 C7 110.5(3) . . ?
O2 Si1 C1 110.6(3) . . ?
O1 Si1 C1 108.7(3) . . ?
C7 Si1 C1 108.4(3) . . ?
O3 Si2 O1 110.1(2) . 2_566 ?
O3 Si2 C33 105.8(3) . . ?
O1 Si2 C33 110.4(3) 2_566 . ?
O3 Si2 C27 112.5(3) . . ?
O1 Si2 C27 106.4(3) 2_566 . ?
C33 Si2 C27 111.8(3) . . ?
O6 Si3 O7 110.4(3) . . ?
O6 Si3 C45 107.3(3) . . ?
O7 Si3 C45 107.9(3) . . ?
O6 Si3 C39 111.6(3) . . ?
O7 Si3 C39 106.2(3) . . ?
C45 Si3 C39 113.4(3) . . ?
O8 Si4 O7 111.2(3) . . ?
O8 Si4 C51 109.3(3) . . ?
O7 Si4 C51 107.4(3) . . ?
O8 Si4 C57 106.8(3) . . ?
O7 Si4 C57 110.1(3) . . ?
C51 Si4 C57 112.2(3) . . ?
Si2 O1 Si1 155.2(3) 2_566 . ?
Si1 O2 Te1 121.1(2) . . ?
Si2 O3 Te1 134.4(3) . . ?
C16 O4 C19 117.6(5) . . ?
C23 O5 C26 118.2(6) . . ?
Si3 O6 Te2 125.5(3) . 2_577 ?
Si3 O7 Si4 170.1(3) . . ?
Si4 O8 Te2 129.2(3) . . ?
C66 O9 C67 117.7(6) . . ?
C73 O10 C74 117.5(6) . . ?
C2 C1 C6 116.7(6) . . ?
C2 C1 Si1 120.4(5) . . ?
C6 C1 Si1 122.8(5) . . ?
C3 C2 C1 122.6(7) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C4 C3 C2 118.4(7) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.4(7) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C12 C7 C8 115.8(6) . . ?
C12 C7 Si1 120.7(5) . . ?
C8 C7 Si1 123.5(5) . . ?
C9 C8 C7 121.5(7) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.1(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.2(6) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C7 123.8(6) . . ?
C11 C12 H12 118.1 . . ?
C7 C12 H12 118.1 . . ?
C14 C13 C18 120.5(5) . . ?
C14 C13 Te1 119.4(5) . . ?
C18 C13 Te1 120.2(4) . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
O4 C16 C15 123.7(6) . . ?
O4 C16 C17 115.5(6) . . ?
C15 C16 C17 120.9(6) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 119.6(6) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.5(6) . . ?
C21 C20 Te1 119.2(5) . . ?
C25 C20 Te1 120.2(5) . . ?
C20 C21 C22 119.2(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O5 C23 C22 116.0(7) . . ?
O5 C23 C24 124.2(6) . . ?
C22 C23 C24 119.8(6) . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.2(6) . . ?
C28 C27 Si2 121.0(5) . . ?
C32 C27 Si2 121.8(5) . . ?
C29 C28 C27 123.0(7) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 118.5(7) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C30 122.0(7) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C27 120.1(7) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C38 C33 C34 116.6(6) . . ?
C38 C33 Si2 120.3(5) . . ?
C34 C33 Si2 123.0(5) . . ?
C35 C34 C33 121.6(7) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 119.7(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 119.3(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C33 123.0(7) . . ?
C37 C38 H38 118.5 . . ?
C33 C38 H38 118.5 . . ?
C40 C39 C44 117.3(7) . . ?
C40 C39 Si3 121.0(6) . . ?
C44 C39 Si3 121.6(6) . . ?
C41 C40 C39 121.2(8) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.3(8) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.6(8) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.1(9) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C39 121.4(8) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C50 C45 C46 116.7(7) . . ?
C50 C45 Si3 119.7(6) . . ?
C46 C45 Si3 123.6(6) . . ?
C47 C46 C45 121.4(8) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 120.1(8) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.9(8) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.2(8) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 121.6(8) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C56 117.1(7) . . ?
C52 C51 Si4 120.9(6) . . ?
C56 C51 Si4 121.9(5) . . ?
C51 C52 C53 121.2(9) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 120.5(9) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.4(9) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 119.8(9) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C51 121.9(8) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
C58 C57 C62 117.7(7) . . ?
C58 C57 Si4 123.2(5) . . ?
C62 C57 Si4 119.1(6) . . ?
C57 C58 C59 121.2(7) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 119.9(8) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.4(7) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 119.4(7) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C61 C62 C57 121.4(8) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
C69 C63 C64 118.7(6) . . ?
C69 C63 Te2 120.6(5) . . ?
C64 C63 Te2 120.6(5) . . ?
C65 C64 C63 120.6(6) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 C64 120.0(7) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
O9 C66 C65 115.6(6) . . ?
O9 C66 C68 124.2(7) . . ?
C65 C66 C68 120.2(7) . . ?
O9 C67 H67A 109.5 . . ?
O9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 C69 119.6(7) . . ?
C66 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C63 C69 C68 120.9(7) . . ?
C63 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C76 C70 C71 117.8(6) . . ?
C76 C70 Te2 122.0(5) . . ?
C71 C70 Te2 120.2(5) . . ?
C72 C71 C70 120.9(6) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C73 C72 C71 120.5(7) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
O10 C73 C72 125.3(6) . . ?
O10 C73 C75 115.6(7) . . ?
C72 C73 C75 119.0(7) . . ?
O10 C74 H74A 109.5 . . ?
O10 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O10 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 C76 121.5(7) . . ?
C73 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C70 120.2(7) . . ?
C75 C76 H76 119.9 . . ?
C70 C76 H76 119.9 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N1 C78 C77 178.8(11) . . ?
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 O2 2.071(4) . ?
Te1 O3 2.072(4) . ?
Te1 C20 2.104(6) . ?
Te1 C13 2.118(6) . ?
Te2 O8 2.062(5) . ?
Te2 O6 2.085(5) 2_577 ?
Te2 C70 2.112(6) . ?
Te2 C63 2.119(6) . ?
Si1 O2 1.622(5) . ?
Si1 O1 1.632(5) . ?
Si1 C7 1.854(7) . ?
Si1 C1 1.875(7) . ?
Si2 O3 1.609(4) . ?
Si2 O1 1.627(5) 2_566 ?
Si2 C33 1.864(7) . ?
Si2 C27 1.868(7) . ?
Si3 O6 1.612(5) . ?
Si3 O7 1.621(5) . ?
Si3 C45 1.863(8) . ?
Si3 C39 1.877(7) . ?
Si4 O8 1.613(5) . ?
Si4 O7 1.622(5) . ?
Si4 C51 1.867(7) . ?
Si4 C57 1.873(7) . ?
O1 Si2 1.627(5) 2_566 ?
O4 C16 1.364(8) . ?
O4 C19 1.436(8) . ?
O5 C23 1.365(8) . ?
O5 C26 1.430(10) . ?
O6 Te2 2.085(5) 2_577 ?
O9 C66 1.363(8) . ?
O9 C67 1.421(8) . ?
O10 C73 1.357(8) . ?
O10 C74 1.402(10) . ?
N1 C78 1.120(12) . ?
C1 C2 1.389(9) . ?
C1 C6 1.399(9) . ?
C2 C3 1.386(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.386(9) . ?
C7 C8 1.409(10) . ?
C8 C9 1.397(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.376(9) . ?
C13 C18 1.393(9) . ?
C14 C15 1.405(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(9) . ?
C17 C18 1.377(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.382(9) . ?
C20 C25 1.386(9) . ?
C21 C22 1.402(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.414(10) . ?
C24 C25 1.366(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.387(9) . ?
C27 C32 1.400(9) . ?
C28 C29 1.387(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.398(9) . ?
C33 C34 1.399(9) . ?
C34 C35 1.390(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.386(10) . ?
C39 C44 1.412(10) . ?
C40 C41 1.377(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.368(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(11) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.388(10) . ?
C45 C46 1.400(11) . ?
C46 C47 1.392(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.357(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.404(11) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.380(11) . ?
C51 C56 1.399(10) . ?
C52 C53 1.384(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.373(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.379(10) . ?
C57 C62 1.416(10) . ?
C58 C59 1.391(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.384(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.380(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.382(11) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C69 1.378(10) . ?
C63 C64 1.390(9) . ?
C64 C65 1.388(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.373(10) . ?
C65 H65 0.9300 . ?
C66 C68 1.381(10) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.392(10) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C76 1.387(10) . ?
C70 C71 1.397(10) . ?
C71 C72 1.384(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.367(10) . ?
C72 H72 0.9300 . ?
C73 C75 1.370(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.380(10) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.453(14) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126815
