#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/61/2016157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016157
loop_
_publ_author_name
'Copolovici, Lucian'
'Silvestru, Cristian'
'Lippolis, Vito'
'Varga, Richard A.'
_publ_section_title
;
 Iodidomesityltellurium(II)
 iodidotrimesitylditellurium(II)(Te{---Te})
;
_journal_coeditor_code           GG3108
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o528
_journal_page_last               o529
_journal_paper_doi               10.1107/S0108270107035123
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H11 I Te , C27 H33 I Te2'
_chemical_formula_moiety         'C9 H11 I Te , C27 H33 I Te2'
_chemical_formula_sum            'C36 H44 I2 Te3'
_chemical_formula_weight         1113.31
_chemical_name_systematic
;
Iodidomesityltellurium(II) iodidotrimesitylditellurium(II)(Te---Te)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1491(5)
_cell_length_b                   15.9071(10)
_cell_length_c                   29.495(2)
_cell_measurement_reflns_used    4388
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.44
_cell_volume                     3822.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and PLATON
(Spek,
2003)
;
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0453P)²+3.8886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                5651
_reflns_number_total             6720
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3108.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016157
_cod_database_fobs_code          2016157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 -0.0850(9) 0.6454(5) 0.2624(3) 0.0349(17) Uani d . 1
C C2 -0.0300(9) 0.7280(5) 0.2602(2) 0.0334(17) Uani d . 1
C C3 -0.1479(9) 0.7911(5) 0.2573(3) 0.0409(19) Uani d . 1
H H3 -0.1125 0.8465 0.2550 0.049 Uiso calc R 1
C C4 -0.3141(10) 0.7759(5) 0.2575(3) 0.0408(19) Uani d . 1
C C5 -0.3624(9) 0.6930(5) 0.2606(3) 0.042(2) Uani d . 1
H H5 -0.4738 0.6809 0.2617 0.050 Uiso calc R 1
C C6 -0.2503(10) 0.6266(5) 0.2621(3) 0.0415(19) Uani d . 1
C C7 0.1483(9) 0.7545(5) 0.2592(3) 0.047(2) Uani d . 1
H H7A 0.2058 0.7326 0.2854 0.071 Uiso calc R 1
H H7B 0.1551 0.8148 0.2593 0.071 Uiso calc R 1
H H7C 0.1971 0.7331 0.2323 0.071 Uiso calc R 1
C C8 -0.4375(11) 0.8453(6) 0.2543(3) 0.066(3) Uani d . 1
H H8A -0.3856 0.8976 0.2622 0.099 Uiso calc R 1
H H8B -0.5248 0.8343 0.2747 0.099 Uiso calc R 1
H H8C -0.4812 0.8485 0.2238 0.099 Uiso calc R 1
C C9 -0.3177(11) 0.5385(5) 0.2627(3) 0.060(3) Uani d . 1
H H9A -0.2711 0.5064 0.2387 0.091 Uiso calc R 1
H H9B -0.4349 0.5403 0.2586 0.091 Uiso calc R 1
H H9C -0.2902 0.5126 0.2913 0.091 Uiso calc R 1
C C10 0.1641(10) 0.6859(5) 0.3739(3) 0.0398(19) Uani d . 1
C C11 0.3338(10) 0.6817(5) 0.3700(3) 0.0414(19) Uani d . 1
C C12 0.4182(11) 0.7580(6) 0.3712(3) 0.054(2) Uani d . 1
H H12 0.5318 0.7567 0.3687 0.065 Uiso calc R 1
C C13 0.3441(12) 0.8350(6) 0.3758(3) 0.052(2) Uani d . 1
C C14 0.1746(11) 0.8352(5) 0.3794(3) 0.051(2) Uani d . 1
H H14 0.1215 0.8866 0.3822 0.061 Uiso calc R 1
C C15 0.0807(11) 0.7628(5) 0.3788(3) 0.048(2) Uani d . 1
C C16 0.4285(10) 0.6015(6) 0.3643(3) 0.055(2) Uani d . 1
H H16A 0.4176 0.5672 0.3909 0.083 Uiso calc R 1
H H16B 0.5422 0.6143 0.3602 0.083 Uiso calc R 1
H H16C 0.3861 0.5717 0.3383 0.083 Uiso calc R 1
C C17 0.4385(14) 0.9156(6) 0.3744(4) 0.081(3) Uani d . 1
H H17A 0.5539 0.9039 0.3771 0.121 Uiso calc R 1
H H17B 0.4068 0.9511 0.3991 0.121 Uiso calc R 1
H H17C 0.4154 0.9437 0.3462 0.121 Uiso calc R 1
C C18 -0.1031(10) 0.7702(6) 0.3821(3) 0.063(3) Uani d . 1
H H18A -0.1330 0.8284 0.3842 0.094 Uiso calc R 1
H H18B -0.1385 0.7410 0.4087 0.094 Uiso calc R 1
H H18C -0.1548 0.7458 0.3556 0.094 Uiso calc R 1
C C19 0.1428(10) 0.4984(5) 0.4170(3) 0.044(2) Uani d . 1
C C20 0.1902(10) 0.4168(5) 0.4053(3) 0.045(2) Uani d . 1
C C21 0.2679(11) 0.3681(5) 0.4379(3) 0.056(2) Uani d . 1
H H21 0.2971 0.3133 0.4306 0.067 Uiso calc R 1
C C22 0.3041(11) 0.3971(6) 0.4810(3) 0.056(2) Uani d . 1
C C23 0.2550(12) 0.4780(6) 0.4910(3) 0.061(3) Uani d . 1
H H23 0.2795 0.4991 0.5198 0.073 Uiso calc R 1
C C24 0.1711(10) 0.5291(5) 0.4604(3) 0.045(2) Uani d . 1
C C25 0.1649(13) 0.3806(6) 0.3579(3) 0.066(3) Uani d . 1
H H25A 0.1658 0.3203 0.3595 0.099 Uiso calc R 1
H H25B 0.2516 0.3993 0.3389 0.099 Uiso calc R 1
H H25C 0.0612 0.3992 0.3455 0.099 Uiso calc R 1
C C26 0.3927(14) 0.3445(7) 0.5160(4) 0.086(4) Uani d . 1
H H26A 0.4166 0.3780 0.5424 0.130 Uiso calc R 1
H H26B 0.4933 0.3240 0.5038 0.130 Uiso calc R 1
H H26C 0.3248 0.2978 0.5241 0.130 Uiso calc R 1
C C27 0.1153(12) 0.6153(5) 0.4758(3) 0.061(3) Uani d . 1
H H27A 0.1842 0.6576 0.4630 0.092 Uiso calc R 1
H H27B 0.1227 0.6184 0.5083 0.092 Uiso calc R 1
H H27C 0.0037 0.6244 0.4658 0.092 Uiso calc R 1
C C28 0.6069(13) 0.1674(5) 0.4137(3) 0.056(3) Uani d . 1
C C29 0.6593(13) 0.1556(6) 0.4584(3) 0.060(3) Uani d . 1
C C30 0.5445(17) 0.1264(7) 0.4899(4) 0.078(3) Uani d . 1
H H30 0.5774 0.1178 0.5199 0.094 Uiso calc R 1
C C31 0.3851(16) 0.1107(7) 0.4766(4) 0.079(3) Uani d . 1
C C32 0.3402(15) 0.1204(6) 0.4321(4) 0.078(3) Uani d . 1
H H32 0.2332 0.1070 0.4231 0.094 Uiso calc R 1
C C33 0.4453(13) 0.1491(6) 0.4001(3) 0.059(2) Uani d . 1
C C34 0.8311(15) 0.1711(8) 0.4752(4) 0.097(4) Uani d . 1
H H34A 0.8996 0.1248 0.4666 0.145 Uiso calc R 1
H H34B 0.8327 0.1763 0.5076 0.145 Uiso calc R 1
H H34C 0.8715 0.2220 0.4620 0.145 Uiso calc R 1
C C35 0.2617(18) 0.0795(9) 0.5112(5) 0.132(6) Uani d . 1
H H35A 0.2027 0.1265 0.5231 0.198 Uiso calc R 1
H H35B 0.3191 0.0510 0.5355 0.198 Uiso calc R 1
H H35C 0.1858 0.0414 0.4966 0.198 Uiso calc R 1
C C36 0.3834(14) 0.1583(7) 0.3522(4) 0.087(4) Uani d . 1
H H36A 0.4362 0.1177 0.3334 0.131 Uiso calc R 1
H H36B 0.4074 0.2139 0.3415 0.131 Uiso calc R 1
H H36C 0.2669 0.1494 0.3509 0.131 Uiso calc R 1
I I1 0.11870(9) 0.53115(4) 0.16920(2) 0.0665(2) Uani d . 1
I I2 0.68432(9) 0.38572(4) 0.38483(3) 0.0718(2) Uani d . 1
Te Te1 0.01478(6) 0.57559(3) 0.368736(19) 0.04250(17) Uani d . 1
Te Te2 0.08927(7) 0.54597(3) 0.26878(2) 0.04545(17) Uani d . 1
Te Te3 0.77076(9) 0.22009(4) 0.36642(2) 0.0687(2) Uani d . 1
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_publ_flag
C6 C1 C2 121.4(7) ?
C6 C1 Te2 119.2(5) ?
C2 C1 Te2 119.4(5) ?
C3 C2 C1 117.5(7) ?
C3 C2 C7 117.4(7) ?
C1 C2 C7 125.1(7) ?
C4 C3 C2 123.5(7) ?
C4 C3 H3 118.2 ?
C2 C3 H3 118.2 ?
C3 C4 C5 116.7(7) ?
C3 C4 C8 122.1(8) ?
C5 C4 C8 121.2(8) ?
C4 C5 C6 122.6(7) ?
C4 C5 H5 118.7 ?
C6 C5 H5 118.7 ?
C1 C6 C5 118.2(7) ?
C1 C6 C9 124.0(7) ?
C5 C6 C9 117.8(7) ?
C2 C7 H7A 109.5 ?
C2 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C2 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C4 C8 H8A 109.5 ?
C4 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C4 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C6 C9 H9A 109.5 ?
C6 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C6 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C11 C10 C15 122.2(7) ?
C11 C10 Te1 121.3(6) ?
C15 C10 Te1 116.4(6) ?
C10 C11 C12 116.6(7) ?
C10 C11 C16 124.3(7) ?
C12 C11 C16 119.2(7) ?
C13 C12 C11 124.1(8) ?
C13 C12 H12 118.0 ?
C11 C12 H12 118.0 ?
C12 C13 C14 116.7(8) ?
C12 C13 C17 122.3(9) ?
C14 C13 C17 120.9(9) ?
C15 C14 C13 123.4(8) ?
C15 C14 H14 118.3 ?
C13 C14 H14 118.3 ?
C14 C15 C10 117.1(8) ?
C14 C15 C18 119.0(8) ?
C10 C15 C18 123.8(8) ?
C11 C16 H16A 109.5 ?
C11 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C11 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C13 C17 H17A 109.5 ?
C13 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C13 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C15 C18 H18A 109.5 ?
C15 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C15 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C24 C19 C20 121.0(7) ?
C24 C19 Te1 118.8(6) ?
C20 C19 Te1 120.1(6) ?
C21 C20 C19 118.2(8) ?
C21 C20 C25 118.7(8) ?
C19 C20 C25 123.1(8) ?
C22 C21 C20 122.8(8) ?
C22 C21 H21 118.6 ?
C20 C21 H21 118.6 ?
C21 C22 C23 117.0(8) ?
C21 C22 C26 122.5(9) ?
C23 C22 C26 120.6(9) ?
C22 C23 C24 123.2(9) ?
C22 C23 H23 118.4 ?
C24 C23 H23 118.4 ?
C19 C24 C23 117.7(8) ?
C19 C24 C27 123.5(8) ?
C23 C24 C27 118.8(8) ?
C20 C25 H25A 109.5 ?
C20 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C20 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C22 C26 H26A 109.5 ?
C22 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C22 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C24 C27 H27A 109.5 ?
C24 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C24 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C29 C28 C33 120.6(9) ?
C29 C28 Te3 119.5(8) ?
C33 C28 Te3 119.8(7) ?
C28 C29 C30 118.4(10) ?
C28 C29 C34 123.7(10) ?
C30 C29 C34 117.9(10) ?
C31 C30 C29 120.7(10) ?
C31 C30 H30 119.6 ?
C29 C30 H30 119.6 ?
C32 C31 C30 119.0(11) ?
C32 C31 C35 120.8(13) ?
C30 C31 C35 120.1(13) ?
C31 C32 C33 123.0(12) ?
C31 C32 H32 118.5 ?
C33 C32 H32 118.5 ?
C32 C33 C28 118.2(10) ?
C32 C33 C36 118.8(11) ?
C28 C33 C36 122.9(10) ?
C29 C34 H34A 109.5 ?
C29 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
C29 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
C31 C35 H35A 109.5 ?
C31 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
C31 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
C33 C36 H36A 109.5 ?
C33 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C33 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
C19 Te1 C10 99.0(3) ?
C19 Te1 Te2 116.7(2) y
C10 Te1 Te2 94.0(2) y
C1 Te2 I1 92.3(2) y
C1 Te2 Te1 79.9(2) y
I1 Te2 Te1 171.90(3) y
C28 Te3 I2 94.5(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 1.380(10) ?
C1 C2 1.390(10) ?
C1 Te2 2.131(7) ?
C2 C3 1.390(10) ?
C2 C7 1.514(10) ?
C3 C4 1.376(10) ?
C3 H3 0.9300 ?
C4 C5 1.380(10) ?
C4 C8 1.494(11) ?
C5 C6 1.397(11) ?
C5 H5 0.9300 ?
C6 C9 1.506(11) ?
C7 H7A 0.9600 ?
C7 H7B 0.9600 ?
C7 H7C 0.9600 ?
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
C9 H9A 0.9600 ?
C9 H9B 0.9600 ?
C9 H9C 0.9600 ?
C10 C11 1.392(10) ?
C10 C15 1.409(11) ?
C10 Te1 2.139(8) ?
C11 C12 1.395(12) ?
C11 C16 1.503(11) ?
C12 C13 1.374(12) ?
C12 H12 0.9300 ?
C13 C14 1.388(12) ?
C13 C17 1.497(12) ?
C14 C15 1.382(12) ?
C14 H14 0.9300 ?
C15 C18 1.508(11) ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C17 H17A 0.9600 ?
C17 H17B 0.9600 ?
C17 H17C 0.9600 ?
C18 H18A 0.9600 ?
C18 H18B 0.9600 ?
C18 H18C 0.9600 ?
C19 C24 1.384(11) ?
C19 C20 1.400(11) ?
C19 Te1 2.134(8) ?
C20 C21 1.378(11) ?
C20 C25 1.520(12) ?
C21 C22 1.376(13) ?
C21 H21 0.9300 ?
C22 C23 1.382(12) ?
C22 C26 1.500(13) ?
C23 C24 1.385(12) ?
C23 H23 0.9300 ?
C24 C27 1.517(11) ?
C25 H25A 0.9600 ?
C25 H25B 0.9600 ?
C25 H25C 0.9600 ?
C26 H26A 0.9600 ?
C26 H26B 0.9600 ?
C26 H26C 0.9600 ?
C27 H27A 0.9600 ?
C27 H27B 0.9600 ?
C27 H27C 0.9600 ?
C28 C29 1.391(12) ?
C28 C33 1.398(13) ?
C28 Te3 2.125(9) ?
C29 C30 1.412(14) ?
C29 C34 1.494(14) ?
C30 C31 1.370(16) ?
C30 H30 0.9300 ?
C31 C32 1.363(15) ?
C31 C35 1.533(16) ?
C32 C33 1.368(14) ?
C32 H32 0.9300 ?
C33 C36 1.496(13) ?
C34 H34A 0.9600 ?
C34 H34B 0.9600 ?
C34 H34C 0.9600 ?
C35 H35A 0.9600 ?
C35 H35B 0.9600 ?
C35 H35C 0.9600 ?
C36 H36A 0.9600 ?
C36 H36B 0.9600 ?
C36 H36C 0.9600 ?
I1 Te2 2.9621(9) y
I2 Te3 2.7840(10) y
Te1 Te2 3.0609(8) y
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_publ_flag
C7 H7A Cg1 0.96 2.69 3.497(9) 142 yes
C18 H18C Cg2 0.96 2.89 3.788(10) 156 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(11) ?
Te2 C1 C2 C3 -178.3(5) ?
C6 C1 C2 C7 -178.4(7) ?
Te2 C1 C2 C7 3.8(10) ?
C1 C2 C3 C4 1.6(12) ?
C7 C2 C3 C4 179.6(7) ?
C2 C3 C4 C5 -0.4(12) ?
C2 C3 C4 C8 -179.9(8) ?
C3 C4 C5 C6 -1.8(12) ?
C8 C4 C5 C6 177.7(8) ?
C2 C1 C6 C5 -1.5(12) ?
Te2 C1 C6 C5 176.2(6) ?
C2 C1 C6 C9 177.8(8) ?
Te2 C1 C6 C9 -4.4(11) ?
C4 C5 C6 C1 2.8(12) ?
C4 C5 C6 C9 -176.6(8) ?
C15 C10 C11 C12 0.0(12) ?
Te1 C10 C11 C12 176.3(6) ?
C15 C10 C11 C16 -179.5(8) ?
Te1 C10 C11 C16 -3.2(11) ?
C10 C11 C12 C13 -0.1(13) ?
C16 C11 C12 C13 179.4(8) ?
C11 C12 C13 C14 -0.2(13) ?
C11 C12 C13 C17 -176.5(9) ?
C12 C13 C14 C15 0.7(13) ?
C17 C13 C14 C15 177.1(8) ?
C13 C14 C15 C10 -0.8(13) ?
C13 C14 C15 C18 -179.0(8) ?
C11 C10 C15 C14 0.5(12) ?
Te1 C10 C15 C14 -176.0(6) ?
C11 C10 C15 C18 178.6(8) ?
Te1 C10 C15 C18 2.1(11) ?
C24 C19 C20 C21 -0.9(12) ?
Te1 C19 C20 C21 -177.9(6) ?
C24 C19 C20 C25 -178.8(8) ?
Te1 C19 C20 C25 4.1(11) ?
C19 C20 C21 C22 -1.6(13) ?
C25 C20 C21 C22 176.4(9) ?
C20 C21 C22 C23 1.6(14) ?
C20 C21 C22 C26 -178.3(9) ?
C21 C22 C23 C24 0.9(14) ?
C26 C22 C23 C24 -179.2(9) ?
C20 C19 C24 C23 3.1(12) ?
Te1 C19 C24 C23 -179.8(6) ?
C20 C19 C24 C27 -176.9(8) ?
Te1 C19 C24 C27 0.2(11) ?
C22 C23 C24 C19 -3.2(13) ?
C22 C23 C24 C27 176.8(9) ?
C33 C28 C29 C30 -1.4(13) ?
Te3 C28 C29 C30 175.3(7) ?
C33 C28 C29 C34 177.9(9) ?
Te3 C28 C29 C34 -5.4(12) ?
C28 C29 C30 C31 -0.4(15) ?
C34 C29 C30 C31 -179.7(10) ?
C29 C30 C31 C32 2.6(16) ?
C29 C30 C31 C35 -179.7(10) ?
C30 C31 C32 C33 -3.1(16) ?
C35 C31 C32 C33 179.2(10) ?
C31 C32 C33 C28 1.3(15) ?
C31 C32 C33 C36 -179.4(10) ?
C29 C28 C33 C32 1.0(13) ?
Te3 C28 C33 C32 -175.7(7) ?
C29 C28 C33 C36 -178.3(9) ?
Te3 C28 C33 C36 5.0(12) ?
C24 C19 Te1 C10 53.7(7) ?
C20 C19 Te1 C10 -129.2(6) ?
C24 C19 Te1 Te2 152.8(5) ?
C20 C19 Te1 Te2 -30.1(7) ?
C11 C10 Te1 C19 51.6(7) ?
C15 C10 Te1 C19 -131.9(6) ?
C11 C10 Te1 Te2 -66.2(6) ?
C15 C10 Te1 Te2 110.3(6) ?
C6 C1 Te2 I1 93.8(6) ?
C2 C1 Te2 I1 -88.4(6) ?
C6 C1 Te2 Te1 -84.0(6) ?
C2 C1 Te2 Te1 93.8(6) ?
C19 Te1 Te2 C1 -179.6(3) yes
C10 Te1 Te2 C1 -77.4(3) ?
C29 C28 Te3 I2 -88.5(7) ?
C33 C28 Te3 I2 88.2(7) yes
