#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:20:31 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567664.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_1567664
loop_
_publ_author_name
'Kerckhoffs, Aidan'
'Christensen, Kirsten E.'
'Langton, Matthew J.'
_publ_section_title
;
 Fast relaxing red and near-IR switchable azobenzenes with chalcogen and
 halogen substituents: periodic trends, tuneable thermal half-lives and
 chalcogen bonding.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              11551
_journal_page_last               11559
_journal_paper_doi               10.1039/d2sc04601f
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H18 N2 Te4'
_chemical_formula_sum            'C16 H18 N2 Te4'
_chemical_formula_weight         748.73
_chemical_melting_point          ?
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-07-12
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '
_audit_update_record
;
2022-08-10 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2723(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.73350(10)
_cell_length_b                   10.57430(10)
_cell_length_c                   18.02080(10)
_cell_measurement_reflns_used    28584
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.87
_cell_measurement_theta_min      4.83
_cell_volume                     2036.69(3)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Area four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45376
_diffrn_reflns_theta_full        74.117
_diffrn_reflns_theta_max         76.409
_diffrn_reflns_theta_min         4.136
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    44.738
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_intense_black
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 3128 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.0034122
_refine_ls_shift/su_mean         0.0001565
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 4.19P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0606
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0606
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7940
_reflns_number_total             8268
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.38
_oxford_diffrn_Wilson_scale      0.57
_oxford_refine_ls_scale          1.321(3)
_oxford_structure_analysis_title 7662-150K-Ruairi
_cod_data_source_file            d2sc04601f2.cif
_cod_data_source_block           7-TeMe4-H
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567655--1567664.cif.
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               1567664
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_r_factor_ref          0.0263
_reflns_number_all               8268
_oxford_hooft_y                  -0.024(3)
_oxford_bijvoet_difference       -0.020(4)
_oxford_refined_flack_x          -0.012(8)
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.7136(4) 0.3772(5) 0.6685(3) 0.0228 1.0000 Uani . . . . . .
C2 C 0.5882(5) 0.4184(5) 0.6505(3) 0.0217 1.0000 Uani . . . . . .
C3 C 0.5347(5) 0.4858(6) 0.7086(3) 0.0250 1.0000 Uani . . . . . .
C4 C 0.4150(6) 0.5294(6) 0.6965(4) 0.0333 1.0000 Uani . . . . . .
C5 C 0.3470(6) 0.5088(7) 0.6279(4) 0.0361 1.0000 Uani . . . . . .
C6 C 0.3969(5) 0.4418(6) 0.5730(3) 0.0298 1.0000 Uani . . . . . .
C7 C 0.5189(5) 0.3935(5) 0.5826(3) 0.0249 1.0000 Uani . . . . . .
Te8 Te 0.59077(4) 0.28420(6) 0.49848(2) 0.0280 1.0000 Uani . . . . . .
C9 C 0.4098(6) 0.2290(7) 0.4480(4) 0.0400 1.0000 Uani . . . . . .
Te10 Te 0.64658(4) 0.50921(6) 0.81057(2) 0.0363 1.0000 Uani . . . . . .
C11 C 0.5193(8) 0.6325(9) 0.8590(4) 0.0550 1.0000 Uani . . . . . .
N12 N 0.7721(5) 0.3536(5) 0.6122(3) 0.0246 1.0000 Uani . . . . . .
C13 C 0.8955(5) 0.3085(5) 0.6283(3) 0.0234 1.0000 Uani . . . . . .
C14 C 0.9369(6) 0.2422(6) 0.6942(3) 0.0266 1.0000 Uani . . . . . .
C15 C 1.0603(6) 0.2007(6) 0.7033(4) 0.0351 1.0000 Uani . . . . . .
C16 C 1.1398(6) 0.2220(7) 0.6476(4) 0.0357 1.0000 Uani . . . . . .
C17 C 1.0974(6) 0.2848(6) 0.5830(4) 0.0328 1.0000 Uani . . . . . .
C18 C 0.9756(6) 0.3290(6) 0.5722(3) 0.0272 1.0000 Uani . . . . . .
Te19 Te 0.90873(4) 0.43214(6) 0.47577(2) 0.0349 1.0000 Uani . . . . . .
C20 C 1.0896(6) 0.4823(8) 0.4455(4) 0.0447 1.0000 Uani . . . . . .
Te21 Te 0.81907(4) 0.20992(6) 0.77994(2) 0.0299 1.0000 Uani . . . . . .
C22 C 0.9226(10) 0.0490(10) 0.8239(6) 0.0771 1.0000 Uani . . . . . .
N51 N 0.7418(5) 0.3667(5) 0.1683(3) 0.0257 1.0000 Uani . . . . . .
C52 C 0.7053(5) 0.4927(6) 0.1564(3) 0.0239 1.0000 Uani . . . . . .
C53 C 0.6401(6) 0.5475(6) 0.2130(3) 0.0273 1.0000 Uani . . . . . .
C54 C 0.6014(6) 0.6710(6) 0.2069(4) 0.0316 1.0000 Uani . . . . . .
C55 C 0.6271(7) 0.7428(6) 0.1454(4) 0.0367 1.0000 Uani . . . . . .
C56 C 0.6903(6) 0.6909(6) 0.0894(4) 0.0327 1.0000 Uani . . . . . .
C57 C 0.7306(5) 0.5637(6) 0.0934(3) 0.0253 1.0000 Uani . . . . . .
Te58 Te 0.82614(4) 0.48599(6) 0.00735(2) 0.0306 1.0000 Uani . . . . . .
C59 C 0.8813(7) 0.6658(6) -0.0364(4) 0.0371 1.0000 Uani . . . . . .
Te60 Te 0.60649(4) 0.43085(6) 0.30491(2) 0.0356 1.0000 Uani . . . . . .
C61 C 0.4977(9) 0.5662(7) 0.3576(4) 0.0495 1.0000 Uani . . . . . .
N62 N 0.7622(5) 0.3070(4) 0.1089(3) 0.0257 1.0000 Uani . . . . . .
C63 C 0.8103(5) 0.1823(5) 0.1193(3) 0.0233 1.0000 Uani . . . . . .
C64 C 0.8800(6) 0.1396(5) 0.1849(3) 0.0267 1.0000 Uani . . . . . .
C65 C 0.9297(6) 0.0185(6) 0.1859(4) 0.0341 1.0000 Uani . . . . . .
C66 C 0.9119(7) -0.0580(6) 0.1239(4) 0.0374 1.0000 Uani . . . . . .
C67 C 0.8414(6) -0.0160(6) 0.0598(4) 0.0353 1.0000 Uani . . . . . .
C68 C 0.7889(6) 0.1025(6) 0.0573(3) 0.0285 1.0000 Uani . . . . . .
Te69 Te 0.66853(4) 0.16469(6) -0.03572(2) 0.0315 1.0000 Uani . . . . . .
C70 C 0.6118(8) -0.0222(7) -0.0682(5) 0.0532 1.0000 Uani . . . . . .
Te71 Te 0.90544(4) 0.25386(6) 0.28212(2) 0.0303 1.0000 Uani . . . . . .
C72 C 1.0660(9) 0.1532(9) 0.3302(5) 0.0602 1.0000 Uani . . . . . .
H41 H 0.3797 0.5712 0.7339 0.0396 1.0000 Uiso R . . . . .
H51 H 0.2670 0.5426 0.6189 0.0428 1.0000 Uiso R . . . . .
H61 H 0.3487 0.4276 0.5285 0.0359 1.0000 Uiso R . . . . .
H151 H 1.0885 0.1585 0.7464 0.0418 1.0000 Uiso R . . . . .
H161 H 1.2214 0.1943 0.6536 0.0431 1.0000 Uiso R . . . . .
H171 H 1.1509 0.2966 0.5457 0.0389 1.0000 Uiso R . . . . .
H541 H 0.5579 0.7061 0.2439 0.0379 1.0000 Uiso R . . . . .
H551 H 0.6010 0.8261 0.1414 0.0439 1.0000 Uiso R . . . . .
H561 H 0.7062 0.7401 0.0484 0.0390 1.0000 Uiso R . . . . .
H651 H 0.9720 -0.0106 0.2289 0.0414 1.0000 Uiso R . . . . .
H661 H 0.9465 -0.1389 0.1245 0.0448 1.0000 Uiso R . . . . .
H671 H 0.8288 -0.0677 0.0184 0.0421 1.0000 Uiso R . . . . .
H91 H 0.4192 0.1646 0.4114 0.0601 1.0000 Uiso R . . . . .
H92 H 0.3615 0.1964 0.4857 0.0600 1.0000 Uiso R . . . . .
H93 H 0.3691 0.3001 0.4250 0.0597 1.0000 Uiso R . . . . .
H111 H 0.5492 0.6492 0.9096 0.0831 1.0000 Uiso R . . . . .
H112 H 0.5133 0.7116 0.8325 0.0829 1.0000 Uiso R . . . . .
H113 H 0.4381 0.5943 0.8580 0.0828 1.0000 Uiso R . . . . .
H201 H 1.0791 0.5289 0.4004 0.0672 1.0000 Uiso R . . . . .
H202 H 1.1316 0.5327 0.4844 0.0669 1.0000 Uiso R . . . . .
H203 H 1.1363 0.4068 0.4385 0.0668 1.0000 Uiso R . . . . .
H221 H 0.8795 0.0085 0.8616 0.1160 1.0000 Uiso R . . . . .
H222 H 1.0028 0.0752 0.8460 0.1159 1.0000 Uiso R . . . . .
H223 H 0.9334 -0.0095 0.7851 0.1161 1.0000 Uiso R . . . . .
H611 H 0.4753 0.5314 0.4036 0.0742 1.0000 Uiso R . . . . .
H612 H 0.5461 0.6419 0.3677 0.0742 1.0000 Uiso R . . . . .
H613 H 0.4231 0.5839 0.3257 0.0738 1.0000 Uiso R . . . . .
H591 H 0.9333 0.6528 -0.0769 0.0560 1.0000 Uiso R . . . . .
H592 H 0.9285 0.7119 0.0024 0.0561 1.0000 Uiso R . . . . .
H593 H 0.8094 0.7142 -0.0551 0.0562 1.0000 Uiso R . . . . .
H721 H 1.1049 0.1991 0.3715 0.0900 1.0000 Uiso R . . . . .
H722 H 1.1251 0.1412 0.2945 0.0901 1.0000 Uiso R . . . . .
H723 H 1.0396 0.0725 0.3471 0.0898 1.0000 Uiso R . . . . .
H701 H 0.5479 -0.0162 -0.1082 0.0801 1.0000 Uiso R . . . . .
H702 H 0.6814 -0.0683 -0.0832 0.0801 1.0000 Uiso R . . . . .
H703 H 0.5787 -0.0630 -0.0263 0.0799 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Te -0.1759 6.3531 19.9644 4.8174 19.0138 0.4209 6.1449 28.5284 2.5239 70.8403
4.3520 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . N12 . 114.0(5) yes
N1 . C2 . C3 . 114.9(5) yes
N1 . C2 . C7 . 123.9(5) yes
C3 . C2 . C7 . 121.2(5) yes
C2 . C3 . C4 . 119.2(5) yes
C2 . C3 . Te10 . 117.4(4) yes
C4 . C3 . Te10 . 123.4(4) yes
C3 . C4 . C5 . 119.9(6) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . C6 . 121.0(6) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C7 . 121.6(6) yes
C5 . C6 . H61 . 119.2 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . C2 . 117.1(5) yes
C6 . C7 . Te8 . 120.7(4) yes
C2 . C7 . Te8 . 122.2(4) yes
C7 . Te8 . C9 . 94.4(2) yes
Te8 . C9 . H91 . 109.6 no
Te8 . C9 . H92 . 108.9 no
H91 . C9 . H92 . 109.4 no
Te8 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.7 no
H92 . C9 . H93 . 109.8 no
C3 . Te10 . C11 . 95.4(3) yes
Te10 . C11 . H111 . 109.4 no
Te10 . C11 . H112 . 110.1 no
H111 . C11 . H112 . 108.4 no
Te10 . C11 . H113 . 110.5 no
H111 . C11 . H113 . 108.7 no
H112 . C11 . H113 . 109.8 no
N1 . N12 . C13 . 115.2(5) yes
N12 . C13 . C14 . 123.8(5) yes
N12 . C13 . C18 . 115.1(5) yes
C14 . C13 . C18 . 121.0(5) yes
C13 . C14 . C15 . 118.5(6) yes
C13 . C14 . Te21 . 122.1(4) yes
C15 . C14 . Te21 . 119.4(4) yes
C14 . C15 . C16 . 120.3(6) yes
C14 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 120.6 no
C15 . C16 . C17 . 120.5(6) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C18 . 121.0(6) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.3 no
C13 . C18 . C17 . 118.7(5) yes
C13 . C18 . Te19 . 119.1(4) yes
C17 . C18 . Te19 . 122.2(5) yes
C18 . Te19 . C20 . 95.2(2) yes
Te19 . C20 . H201 . 108.0 no
Te19 . C20 . H202 . 109.3 no
H201 . C20 . H202 . 110.5 no
Te19 . C20 . H203 . 109.1 no
H201 . C20 . H203 . 110.0 no
H202 . C20 . H203 . 110.0 no
C14 . Te21 . C22 . 94.2(3) yes
Te21 . C22 . H221 . 110.4 no
Te21 . C22 . H222 . 109.9 no
H221 . C22 . H222 . 108.0 no
Te21 . C22 . H223 . 109.8 no
H221 . C22 . H223 . 109.4 no
H222 . C22 . H223 . 109.3 no
C52 . N51 . N62 . 114.1(5) yes
N51 . C52 . C53 . 115.4(5) yes
N51 . C52 . C57 . 124.0(5) yes
C53 . C52 . C57 . 120.6(5) yes
C52 . C53 . C54 . 119.9(5) yes
C52 . C53 . Te60 . 117.1(4) yes
C54 . C53 . Te60 . 122.9(5) yes
C53 . C54 . C55 . 120.2(6) yes
C53 . C54 . H541 . 119.5 no
C55 . C54 . H541 . 120.3 no
C54 . C55 . C56 . 120.8(6) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 119.2 no
C55 . C56 . C57 . 120.6(6) yes
C55 . C56 . H561 . 119.7 no
C57 . C56 . H561 . 119.7 no
C56 . C57 . C52 . 117.9(5) yes
C56 . C57 . Te58 . 120.1(4) yes
C52 . C57 . Te58 . 122.0(4) yes
C57 . Te58 . C59 . 95.4(3) yes
Te58 . C59 . H591 . 110.3 no
Te58 . C59 . H592 . 109.0 no
H591 . C59 . H592 . 108.6 no
Te58 . C59 . H593 . 111.0 no
H591 . C59 . H593 . 108.2 no
H592 . C59 . H593 . 109.8 no
C53 . Te60 . C61 . 95.6(3) yes
Te60 . C61 . H611 . 108.6 no
Te60 . C61 . H612 . 109.6 no
H611 . C61 . H612 . 109.2 no
Te60 . C61 . H613 . 109.1 no
H611 . C61 . H613 . 109.3 no
H612 . C61 . H613 . 110.9 no
N51 . N62 . C63 . 115.8(5) yes
N62 . C63 . C64 . 124.3(5) yes
N62 . C63 . C68 . 114.9(5) yes
C64 . C63 . C68 . 120.7(5) yes
C63 . C64 . C65 . 118.6(5) yes
C63 . C64 . Te71 . 121.7(4) yes
C65 . C64 . Te71 . 119.6(5) yes
C64 . C65 . C66 . 120.4(6) yes
C64 . C65 . H651 . 118.8 no
C66 . C65 . H651 . 120.7 no
C65 . C66 . C67 . 120.6(6) yes
C65 . C66 . H661 . 120.2 no
C67 . C66 . H661 . 119.2 no
C66 . C67 . C68 . 120.6(6) yes
C66 . C67 . H671 . 120.5 no
C68 . C67 . H671 . 118.9 no
C63 . C68 . C67 . 119.0(6) yes
C63 . C68 . Te69 . 119.1(4) yes
C67 . C68 . Te69 . 121.8(5) yes
C68 . Te69 . C70 . 93.9(3) yes
Te69 . C70 . H701 . 108.3 no
Te69 . C70 . H702 . 109.9 no
H701 . C70 . H702 . 110.4 no
Te69 . C70 . H703 . 108.4 no
H701 . C70 . H703 . 109.4 no
H702 . C70 . H703 . 110.3 no
C64 . Te71 . C72 . 95.1(3) yes
Te71 . C72 . H721 . 110.0 no
Te71 . C72 . H722 . 110.7 no
H721 . C72 . H722 . 109.0 no
Te71 . C72 . H723 . 108.8 no
H721 . C72 . H723 . 109.1 no
H722 . C72 . H723 . 109.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.423(7) yes
N1 . N12 . 1.266(7) yes
C2 . C3 . 1.430(8) yes
C2 . C7 . 1.398(8) yes
C3 . C4 . 1.364(9) yes
C3 . Te10 . 2.114(5) yes
C4 . C5 . 1.394(9) yes
C4 . H41 . 0.917 no
C5 . C6 . 1.365(9) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.402(8) yes
C6 . H61 . 0.926 no
C7 . Te8 . 2.108(6) yes
Te8 . C9 . 2.149(6) yes
C9 . H91 . 0.959 no
C9 . H92 . 0.955 no
C9 . H93 . 0.946 no
Te10 . C11 . 2.133(7) yes
C11 . H111 . 0.954 no
C11 . H112 . 0.963 no
C11 . H113 . 0.959 no
N12 . C13 . 1.413(7) yes
C13 . C14 . 1.415(8) yes
C13 . C18 . 1.403(8) yes
C14 . C15 . 1.391(9) yes
C14 . Te21 . 2.112(6) yes
C15 . C16 . 1.395(9) yes
C15 . H151 . 0.923 no
C16 . C17 . 1.380(9) yes
C16 . H161 . 0.921 no
C17 . C18 . 1.385(8) yes
C17 . H171 . 0.932 no
C18 . Te19 . 2.121(6) yes
Te19 . C20 . 2.131(7) yes
C20 . H201 . 0.949 no
C20 . H202 . 0.959 no
C20 . H203 . 0.957 no
Te21 . C22 . 2.144(8) yes
C22 . H221 . 0.957 no
C22 . H222 . 0.956 no
C22 . H223 . 0.949 no
N51 . C52 . 1.400(7) yes
N51 . N62 . 1.279(7) yes
C52 . C53 . 1.414(8) yes
C52 . C57 . 1.407(8) yes
C53 . C54 . 1.372(9) yes
C53 . Te60 . 2.122(6) yes
C54 . C55 . 1.393(10) yes
C54 . H541 . 0.925 no
C55 . C56 . 1.381(9) yes
C55 . H551 . 0.925 no
C56 . C57 . 1.413(9) yes
C56 . H561 . 0.931 no
C57 . Te58 . 2.103(6) yes
Te58 . C59 . 2.161(6) yes
C59 . H591 . 0.969 no
C59 . H592 . 0.959 no
C59 . H593 . 0.961 no
Te60 . C61 . 2.125(7) yes
C61 . H611 . 0.958 no
C61 . H612 . 0.963 no
C61 . H613 . 0.960 no
N62 . C63 . 1.422(7) yes
C63 . C64 . 1.415(8) yes
C63 . C68 . 1.402(8) yes
C64 . C65 . 1.386(9) yes
C64 . Te71 . 2.125(6) yes
C65 . C66 . 1.379(9) yes
C65 . H651 . 0.913 no
C66 . C67 . 1.394(9) yes
C66 . H661 . 0.932 no
C67 . C68 . 1.373(9) yes
C67 . H671 . 0.925 no
C68 . Te69 . 2.124(6) yes
Te69 . C70 . 2.134(7) yes
C70 . H701 . 0.951 no
C70 . H702 . 0.952 no
C70 . H703 . 0.966 no
Te71 . C72 . 2.140(7) yes
C72 . H721 . 0.952 no
C72 . H722 . 0.953 no
C72 . H723 . 0.958 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.263 0.345 0.252 41 2 ' '
2 0.737 0.845 0.747 41 2 ' '
