#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128119.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_7128119
loop_
_publ_author_name
'Dhaka, Arun'
'Jeannin, Olivier'
'Aubert, Emmanuel'
'Espinosa, Enrique'
'Fourmigué, Marc'
_publ_section_title
;
 Supramolecular rectangles through directional chalcogen bonding.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4560
_journal_page_last               4563
_journal_paper_doi               10.1039/d1cc00789k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C20 H14 Te2, 2(C12 H10 N2)'
_chemical_formula_sum            'C44 H34 N4 Te2'
_chemical_formula_weight         873.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-11-16T09:25:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.128(7)
_cell_angle_beta                 91.282(7)
_cell_angle_gamma                96.440(7)
_cell_formula_units_Z            2
_cell_length_a                   10.390(2)
_cell_length_b                   11.252(2)
_cell_length_c                   16.357(4)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.38
_cell_measurement_wavelength     0.71073
_cell_volume                     1879.7(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.053941
_diffrn_orient_matrix_UB_12      -0.080378
_diffrn_orient_matrix_UB_13      -0.010809
_diffrn_orient_matrix_UB_21      -0.035565
_diffrn_orient_matrix_UB_22      0.021702
_diffrn_orient_matrix_UB_23      -0.052537
_diffrn_orient_matrix_UB_31      0.072259
_diffrn_orient_matrix_UB_32      -0.035192
_diffrn_orient_matrix_UB_33      -0.030705
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.622
_diffrn_reflns_theta_min         2.376
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+1.4954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0
_reflns_number_gt                5529
_reflns_number_total             8660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00789k2.cif
_cod_data_source_block           BTMEA-bpen2
_cod_depositor_comments
'Adding full bibliography for 7128116--7128119.cif.'
_cod_database_code               7128119
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0136(4) 0.0631(4) 0.7716(3) 0.0484(10) Uani 1 1 d . . . . .
C2 C -0.0168(5) -0.0579(5) 0.7783(3) 0.0656(13) Uani 1 1 d . . . . .
H2 H 0.0142 -0.1095 0.7357 0.079 Uiso 1 1 calc R U . . .
C3 C -0.0657(5) -0.1053(5) 0.8480(4) 0.0714(15) Uani 1 1 d . . . . .
H3 H -0.0654 -0.1873 0.8509 0.086 Uiso 1 1 calc R U . . .
C4 C -0.1128(5) -0.0340(5) 0.9103(3) 0.0614(13) Uani 1 1 d . . . . .
H4 H -0.1451 -0.0676 0.9556 0.074 Uiso 1 1 calc R U . . .
C5 C -0.1144(4) 0.0931(4) 0.9087(3) 0.0490(10) Uani 1 1 d . . . . .
C6 C -0.1599(4) 0.1698(4) 0.9725(3) 0.0519(11) Uani 1 1 d . . . . .
H6 H -0.1911 0.1378 1.0186 0.062 Uiso 1 1 calc R U . . .
C7 C -0.1607(4) 0.2924(4) 0.9705(3) 0.0490(10) Uani 1 1 d . . . . .
C8 C -0.2042(4) 0.3723(5) 1.0367(3) 0.0572(12) Uani 1 1 d . . . . .
H8 H -0.2344 0.3421 1.0837 0.069 Uiso 1 1 calc R U . . .
C9 C -0.2022(4) 0.4918(5) 1.0325(3) 0.0641(13) Uani 1 1 d . . . . .
H9 H -0.2304 0.5426 1.0766 0.077 Uiso 1 1 calc R U . . .
C010 C 0.6402(5) 1.0642(5) 0.2600(3) 0.0706(14) Uani 1 1 d . . . . .
H010 H 0.6953 1.0684 0.3062 0.085 Uiso 1 1 calc R U . . .
C10 C -0.1578(4) 0.5401(5) 0.9619(3) 0.0584(12) Uani 1 1 d . . . . .
H10 H -0.1571 0.6225 0.9606 0.07 Uiso 1 1 calc R U . . .
C11 C -0.1158(4) 0.4691(4) 0.8952(3) 0.0461(10) Uani 1 1 d . . . . .
C12 C -0.1139(4) 0.3411(4) 0.8982(2) 0.0401(9) Uani 1 1 d . . . . .
C012 C 0.4445(5) 0.9937(6) 0.1845(4) 0.0749(15) Uani 1 1 d . . . . .
H012 H 0.3631 0.949 0.178 0.09 Uiso 1 1 calc R U . . .
C13 C -0.0660(4) 0.2647(4) 0.8349(2) 0.0410(9) Uani 1 1 d . . . . .
H13 H -0.0341 0.2966 0.789 0.049 Uiso 1 1 calc R U . . .
C013 C 0.6768(6) 1.1261(5) 0.1963(4) 0.0765(15) Uani 1 1 d . . . . .
H013 H 0.7581 1.171 0.2008 0.092 Uiso 1 1 calc R U . . .
C14 C -0.0642(4) 0.1422(4) 0.8379(2) 0.0415(9) Uani 1 1 d . . . . .
C15 C 0.0403(4) 0.1098(4) 0.7023(3) 0.0518(11) Uani 1 1 d . . . . .
C16 C 0.0910(5) 0.1500(5) 0.6451(3) 0.0590(12) Uani 1 1 d . . . . .
C016 C 0.4900(6) 1.0590(6) 0.1236(4) 0.0821(17) Uani 1 1 d . . . . .
H016 H 0.4379 1.0558 0.0762 0.098 Uiso 1 1 calc R U . . .
C17 C 0.1923(7) 0.0519(5) 0.4796(4) 0.096(2) Uani 1 1 d . . . . .
H17A H 0.2328 0.0623 0.4285 0.144 Uiso 1 1 calc R U . . .
H17B H 0.243 0.0062 0.5105 0.144 Uiso 1 1 calc R U . . .
H17C H 0.1069 0.0096 0.4682 0.144 Uiso 1 1 calc R U . . .
C18 C -0.0692(4) 0.5180(4) 0.8238(3) 0.0496(10) Uani 1 1 d . . . . .
C19 C -0.0256(5) 0.5526(4) 0.7627(3) 0.0540(11) Uani 1 1 d . . . . .
C20 C 0.2414(5) 0.5470(6) 0.6995(4) 0.0830(17) Uani 1 1 d . . . . .
H20A H 0.3066 0.563 0.6606 0.125 Uiso 1 1 calc R U . . .
H20B H 0.2698 0.5886 0.7533 0.125 Uiso 1 1 calc R U . . .
H20C H 0.227 0.4617 0.7014 0.125 Uiso 1 1 calc R U . . .
C21 C 0.3004(6) 0.2491(5) 0.3239(4) 0.0773(15) Uani 1 1 d . . . . .
H21 H 0.265 0.1691 0.3089 0.093 Uiso 1 1 calc R U . . .
C22 C 0.3423(6) 0.3131(5) 0.2620(4) 0.0765(16) Uani 1 1 d . . . . .
H22 H 0.3349 0.2761 0.2073 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3953(5) 0.4319(4) 0.2809(3) 0.0549(11) Uani 1 1 d . . . . .
C24 C 0.4040(5) 0.4791(4) 0.3643(3) 0.0664(13) Uani 1 1 d . . . . .
H24 H 0.4409 0.5583 0.3809 0.08 Uiso 1 1 calc R U . . .
C25 C 0.3579(6) 0.4089(5) 0.4228(4) 0.0785(16) Uani 1 1 d . . . . .
H25 H 0.3628 0.4438 0.478 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4392(5) 0.5013(5) 0.2161(3) 0.0647(13) Uani 1 1 d . . . . .
H26 H 0.4094 0.4696 0.1625 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5170(5) 0.6046(4) 0.2248(3) 0.0561(11) Uani 1 1 d . . . . .
H27 H 0.5459 0.6376 0.2783 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5615(4) 0.6712(4) 0.1588(3) 0.0533(11) Uani 1 1 d . . . . .
C29 C 0.6720(5) 0.7536(4) 0.1698(3) 0.0626(13) Uani 1 1 d . . . . .
H29 H 0.7178 0.7686 0.2204 0.075 Uiso 1 1 calc R U . . .
C30 C 0.7139(5) 0.8131(5) 0.1058(4) 0.0697(14) Uani 1 1 d . . . . .
H30 H 0.7887 0.8675 0.1151 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5485(6) 0.7213(6) 0.0223(4) 0.0787(16) Uani 1 1 d . . . . .
H31 H 0.5036 0.71 -0.0285 0.094 Uiso 1 1 calc R U . . .
C32 C 0.4985(5) 0.6565(5) 0.0817(3) 0.0670(14) Uani 1 1 d . . . . .
H32 H 0.4232 0.6031 0.0703 0.08 Uiso 1 1 calc R U . . .
C33 C 0.1802(5) 0.6771(5) 0.4626(4) 0.0732(15) Uani 1 1 d . . . . .
H33 H 0.0983 0.6333 0.4573 0.088 Uiso 1 1 calc R U . . .
C34 C 0.2213(6) 0.7319(5) 0.3974(4) 0.0735(15) Uani 1 1 d . . . . .
H34 H 0.1695 0.7229 0.3493 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3425(5) 0.8021(5) 0.4030(3) 0.0632(13) Uani 1 1 d . . . . .
C36 C 0.4136(5) 0.8052(5) 0.4754(4) 0.0685(14) Uani 1 1 d . . . . .
H36 H 0.4959 0.8481 0.4823 0.082 Uiso 1 1 calc R U . . .
C37 C 0.3630(5) 0.7442(5) 0.5390(3) 0.0652(13) Uani 1 1 d . . . . .
H37 H 0.4132 0.7485 0.5873 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3808(6) 0.8645(5) 0.3310(4) 0.0770(16) Uani 1 1 d . . . . .
H38 H 0.3224 0.8528 0.2859 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4843(6) 0.9309(5) 0.3258(4) 0.0760(15) Uani 1 1 d . . . . .
H39 H 0.544 0.9409 0.3702 0.091 Uiso 1 1 calc R U . . .
C40 C 0.5199(6) 0.9951(5) 0.2549(3) 0.0662(14) Uani 1 1 d . . . . .
Te1 Te 0.17931(3) 0.22212(3) 0.54877(2) 0.06555(13) Uani 1 1 d . . . . .
Te2 Te 0.06591(3) 0.60851(3) 0.66256(2) 0.05708(12) Uani 1 1 d . . . . .
N1 N 0.3070(5) 0.2939(4) 0.4039(3) 0.0725(12) Uani 1 1 d . . . . .
N2 N 0.6546(4) 0.7981(4) 0.0315(3) 0.0719(12) Uani 1 1 d . . . . .
N3 N 0.2473(4) 0.6810(4) 0.5332(3) 0.0647(11) Uani 1 1 d . . . . .
N4 N 0.6042(5) 1.1262(5) 0.1291(3) 0.0817(14) 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 0 '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
C2 C1 C15 120.9(4) . . ?
C2 C1 C14 118.5(4) . . ?
C15 C1 C14 120.6(4) . . ?
C1 C2 C3 121.8(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C14 119.0(4) . . ?
C6 C5 C4 123.0(4) . . ?
C14 C5 C4 118.0(4) . . ?
C5 C6 C7 122.6(4) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 122.9(4) . . ?
C6 C7 C12 118.4(4) . . ?
C8 C7 C12 118.7(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C013 C010 C40 119.3(5) . . ?
C013 C010 H010 120.3 . . ?
C40 C010 H010 120.3 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C18 122.0(4) . . ?
C10 C11 C12 118.9(4) . . ?
C18 C11 C12 119.0(4) . . ?
C13 C12 C7 119.0(4) . . ?
C13 C12 C11 122.2(4) . . ?
C7 C12 C11 118.7(4) . . ?
C40 C012 C016 119.7(5) . . ?
C40 C012 H012 120.1 . . ?
C016 C012 H012 120.1 . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N4 C013 C010 124.3(5) . . ?
N4 C013 H013 117.8 . . ?
C010 C013 H013 117.8 . . ?
C13 C14 C5 118.7(4) . . ?
C13 C14 C1 121.8(4) . . ?
C5 C14 C1 119.5(4) . . ?
C16 C15 C1 177.3(5) . . ?
C15 C16 Te1 178.8(4) . . ?
N4 C016 C012 123.6(5) . . ?
N4 C016 H016 118.2 . . ?
C012 C016 H016 118.2 . . ?
Te1 C17 H17A 109.5 . . ?
Te1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Te1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C11 175.7(5) . . ?
C18 C19 Te2 174.5(4) . . ?
Te2 C20 H20A 109.5 . . ?
Te2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Te2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 124.4(5) . . ?
N1 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 116.0(5) . . ?
C22 C23 C26 120.8(5) . . ?
C24 C23 C26 123.2(5) . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N1 C25 C24 123.2(5) . . ?
N1 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C26 C23 127.3(5) . . ?
C27 C26 H26 116.3 . . ?
C23 C26 H26 116.3 . . ?
C26 C27 C28 126.3(5) . . ?
C26 C27 H27 116.8 . . ?
C28 C27 H27 116.8 . . ?
C29 C28 C32 115.8(5) . . ?
C29 C28 C27 121.0(4) . . ?
C32 C28 C27 123.2(4) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N2 C30 C29 124.5(5) . . ?
N2 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
N2 C31 C32 125.3(5) . . ?
N2 C31 H31 117.3 . . ?
C32 C31 H31 117.3 . . ?
C31 C32 C28 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C28 C32 H32 120.3 . . ?
N3 C33 C34 125.4(5) . . ?
N3 C33 H33 117.3 . . ?
C34 C33 H33 117.3 . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 115.4(5) . . ?
C36 C35 C38 127.1(5) . . ?
C34 C35 C38 117.5(5) . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
N3 C37 C36 123.0(5) . . ?
N3 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C39 C38 C35 126.0(6) . . ?
C39 C38 H38 117 . . ?
C35 C38 H38 117 . . ?
C38 C39 C40 125.5(6) . . ?
C38 C39 H39 117.2 . . ?
C40 C39 H39 117.2 . . ?
C012 C40 C010 116.6(5) . . ?
C012 C40 C39 126.1(5) . . ?
C010 C40 C39 117.2(5) . . ?
C16 Te1 C17 93.5(2) . . ?
C19 Te2 C20 91.2(2) . . ?
C21 N1 C25 115.9(5) . . ?
C31 N2 C30 115.0(5) . . ?
C37 N3 C33 116.0(5) . . ?
C013 N4 C016 116.4(5) . . ?
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 C2 1.378(7) . ?
C1 C15 1.416(7) . ?
C1 C14 1.451(6) . ?
C2 C3 1.407(7) . ?
C2 H2 0.93 . ?
C3 C4 1.343(7) . ?
C3 H3 0.93 . ?
C4 C5 1.436(6) . ?
C4 H4 0.93 . ?
C5 C6 1.385(6) . ?
C5 C14 1.435(5) . ?
C6 C7 1.386(6) . ?
C6 H6 0.93 . ?
C7 C8 1.423(6) . ?
C7 C12 1.443(6) . ?
C8 C9 1.354(7) . ?
C8 H8 0.93 . ?
C9 C10 1.409(7) . ?
C9 H9 0.93 . ?
C010 C013 1.370(8) . ?
C010 C40 1.391(8) . ?
C010 H010 0.93 . ?
C10 C11 1.368(6) . ?
C10 H10 0.93 . ?
C11 C18 1.429(6) . ?
C11 C12 1.450(6) . ?
C12 C13 1.388(5) . ?
C012 C40 1.375(7) . ?
C012 C016 1.381(8) . ?
C012 H012 0.93 . ?
C13 C14 1.388(6) . ?
C13 H13 0.93 . ?
C013 N4 1.320(7) . ?
C013 H013 0.93 . ?
C15 C16 1.203(7) . ?
C16 Te1 2.059(5) . ?
C016 N4 1.327(7) . ?
C016 H016 0.93 . ?
C17 Te1 2.102(5) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 C19 1.204(6) . ?
C19 Te2 2.051(5) . ?
C20 Te2 2.126(5) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 N1 1.332(7) . ?
C21 C22 1.374(8) . ?
C21 H21 0.93 . ?
C22 C23 1.377(7) . ?
C22 H22 0.93 . ?
C23 C24 1.388(7) . ?
C23 C26 1.455(7) . ?
C24 C25 1.386(7) . ?
C24 H24 0.93 . ?
C25 N1 1.333(7) . ?
C25 H25 0.93 . ?
C26 C27 1.328(7) . ?
C26 H26 0.93 . ?
C27 C28 1.453(7) . ?
C27 H27 0.93 . ?
C28 C29 1.384(7) . ?
C28 C32 1.388(7) . ?
C29 C30 1.373(7) . ?
C29 H29 0.93 . ?
C30 N2 1.331(7) . ?
C30 H30 0.93 . ?
C31 N2 1.315(7) . ?
C31 C32 1.371(7) . ?
C31 H31 0.93 . ?
C32 H32 0.93 . ?
C33 N3 1.329(7) . ?
C33 C34 1.358(7) . ?
C33 H33 0.93 . ?
C34 C35 1.403(8) . ?
C34 H34 0.93 . ?
C35 C36 1.376(7) . ?
C35 C38 1.494(8) . ?
C36 C37 1.405(7) . ?
C36 H36 0.93 . ?
C37 N3 1.320(7) . ?
C37 H37 0.93 . ?
C38 C39 1.251(8) . ?
C38 H38 0.93 . ?
C39 C40 1.483(7) . ?
C39 H39 0.93 . ?
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
C15 C1 C2 C3 177.7(5) . . . . ?
C14 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 -178.7(5) . . . . ?
C3 C4 C5 C14 0.2(7) . . . . ?
C14 C5 C6 C7 1.0(6) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C5 C6 C7 C8 -178.4(4) . . . . ?
C5 C6 C7 C12 0.9(6) . . . . ?
C6 C7 C8 C9 179.4(4) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 C18 -179.2(4) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C6 C7 C12 C13 -2.1(6) . . . . ?
C8 C7 C12 C13 177.2(4) . . . . ?
C6 C7 C12 C11 179.3(4) . . . . ?
C8 C7 C12 C11 -1.4(6) . . . . ?
C10 C11 C12 C13 -176.4(4) . . . . ?
C18 C11 C12 C13 1.3(6) . . . . ?
C10 C11 C12 C7 2.1(6) . . . . ?
C18 C11 C12 C7 179.8(4) . . . . ?
C7 C12 C13 C14 1.5(6) . . . . ?
C11 C12 C13 C14 180.0(4) . . . . ?
C40 C010 C013 N4 0.7(9) . . . . ?
C12 C13 C14 C5 0.4(6) . . . . ?
C12 C13 C14 C1 -179.8(4) . . . . ?
C6 C5 C14 C13 -1.7(6) . . . . ?
C4 C5 C14 C13 179.5(4) . . . . ?
C6 C5 C14 C1 178.6(4) . . . . ?
C4 C5 C14 C1 -0.3(6) . . . . ?
C2 C1 C14 C13 -179.0(4) . . . . ?
C15 C1 C14 C13 2.3(6) . . . . ?
C2 C1 C14 C5 0.7(6) . . . . ?
C15 C1 C14 C5 -178.0(4) . . . . ?
C40 C012 C016 N4 -1.0(10) . . . . ?
N1 C21 C22 C23 -0.1(10) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C21 C22 C23 C26 -179.5(5) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C26 C23 C24 C25 178.7(5) . . . . ?
C23 C24 C25 N1 1.8(9) . . . . ?
C22 C23 C26 C27 -163.6(5) . . . . ?
C24 C23 C26 C27 16.2(8) . . . . ?
C23 C26 C27 C28 178.8(5) . . . . ?
C26 C27 C28 C29 -158.7(5) . . . . ?
C26 C27 C28 C32 20.7(8) . . . . ?
C32 C28 C29 C30 -1.1(7) . . . . ?
C27 C28 C29 C30 178.3(5) . . . . ?
C28 C29 C30 N2 0.3(8) . . . . ?
N2 C31 C32 C28 0.6(10) . . . . ?
C29 C28 C32 C31 0.7(7) . . . . ?
C27 C28 C32 C31 -178.7(5) . . . . ?
N3 C33 C34 C35 -1.9(9) . . . . ?
C33 C34 C35 C36 2.6(8) . . . . ?
C33 C34 C35 C38 -177.5(5) . . . . ?
C34 C35 C36 C37 -2.0(7) . . . . ?
C38 C35 C36 C37 178.2(5) . . . . ?
C35 C36 C37 N3 0.4(8) . . . . ?
C36 C35 C38 C39 -0.8(10) . . . . ?
C34 C35 C38 C39 179.4(6) . . . . ?
C35 C38 C39 C40 -178.2(5) . . . . ?
C016 C012 C40 C010 0.0(8) . . . . ?
C016 C012 C40 C39 179.4(6) . . . . ?
C013 C010 C40 C012 0.1(8) . . . . ?
C013 C010 C40 C39 -179.4(5) . . . . ?
C38 C39 C40 C012 1.3(10) . . . . ?
C38 C39 C40 C010 -179.4(6) . . . . ?
C22 C21 N1 C25 0.2(9) . . . . ?
C24 C25 N1 C21 -1.1(9) . . . . ?
C32 C31 N2 C30 -1.4(9) . . . . ?
C29 C30 N2 C31 0.9(8) . . . . ?
C36 C37 N3 C33 0.5(8) . . . . ?
C34 C33 N3 C37 0.3(9) . . . . ?
C010 C013 N4 C016 -1.5(9) . . . . ?
C012 C016 N4 C013 1.6(10) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352639
