# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2287462'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H40 O4 Te), C8 H6 N4'
_chemical_formula_sum            'C64 H86 N4 O8 Te2'
_chemical_formula_weight         1294.56
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2838(3)
_cell_length_b                   11.0436(3)
_cell_length_c                   14.4322(4)
_cell_angle_alpha                71.0190(10)
_cell_angle_beta                 85.0980(10)
_cell_angle_gamma                82.0150(10)
_cell_volume                     1533.50(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1602 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.9408.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5655
_reflns_number_total             6761
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.965
_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)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C18(H18), C19(H19), C30(H30), C31(H31), C32(H32)
1.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.33354(2) 0.61915(2) 0.39763(2) 0.02447(9) Uani 1 1 d . . . . .
O1 O 0.4902(2) 0.6939(2) 0.32769(17) 0.0269(5) Uani 1 1 d . . . . .
O2 O 0.2588(2) 0.8074(2) 0.34567(17) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.2648(2) 0.6056(2) 0.28084(17) 0.0260(5) Uani 1 1 d . . . . .
O4 O 0.4441(2) 0.4532(2) 0.39288(17) 0.0268(5) Uani 1 1 d . . . . .
N2 N -0.0506(3) 0.3410(3) 0.5369(2) 0.0307(7) Uani 1 1 d . . . . .
N1 N 0.1552(3) 0.4165(3) 0.4743(2) 0.0300(7) Uani 1 1 d . . . . .
C1 C 0.4644(3) 0.8186(3) 0.2621(2) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.3371(3) 0.8787(3) 0.2713(2) 0.0246(7) Uani 1 1 d . . . . .
C3 C 0.2955(3) 1.0019(3) 0.2091(2) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.3886(3) 1.0590(3) 0.1389(3) 0.0278(7) Uani 1 1 d . . . . .
H4 H 0.3654 1.1432 0.0953 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5148(3) 0.9978(4) 0.1298(3) 0.0292(8) Uani 1 1 d . . . . .
H5 H 0.5743 1.0419 0.0804 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5564(3) 0.8743(3) 0.1904(3) 0.0246(7) Uani 1 1 d . . . . .
C7 C 0.1566(3) 1.0681(3) 0.2197(3) 0.0269(7) Uani 1 1 d . . . . .
C8 C 0.1329(4) 1.2013(4) 0.1431(3) 0.0376(9) Uani 1 1 d . . . . .
H8A H 0.1970 1.2557 0.1495 0.056 Uiso 1 1 calc R U . . .
H8B H 0.0438 1.2409 0.1533 0.056 Uiso 1 1 calc R U . . .
H8C H 0.1427 1.1927 0.0773 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1403(4) 1.0893(4) 0.3201(3) 0.0336(8) Uani 1 1 d . . . . .
H9A H 0.1674 1.0082 0.3712 0.050 Uiso 1 1 calc R U . . .
H9B H 0.0480 1.1184 0.3325 0.050 Uiso 1 1 calc R U . . .
H9C H 0.1952 1.1548 0.3207 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0548(3) 0.9867(4) 0.2074(3) 0.0355(9) Uani 1 1 d . . . . .
H10A H 0.0657 0.9784 0.1416 0.053 Uiso 1 1 calc R U . . .
H10B H -0.0337 1.0286 0.2164 0.053 Uiso 1 1 calc R U . . .
H10C H 0.0670 0.9010 0.2565 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6924(3) 0.8039(3) 0.1776(3) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.6764(4) 0.6885(4) 0.1443(3) 0.0351(8) Uani 1 1 d . . . . .
H12A H 0.6296 0.7188 0.0831 0.053 Uiso 1 1 calc R U . . .
H12B H 0.6260 0.6282 0.1950 0.053 Uiso 1 1 calc R U . . .
H12C H 0.7632 0.6447 0.1337 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7637(4) 0.7580(4) 0.2743(3) 0.0384(9) Uani 1 1 d . . . . .
H13A H 0.8520 0.7165 0.2643 0.058 Uiso 1 1 calc R U . . .
H13B H 0.7142 0.6961 0.3243 0.058 Uiso 1 1 calc R U . . .
H13C H 0.7705 0.8322 0.2960 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7780(3) 0.8922(4) 0.1006(3) 0.0337(8) Uani 1 1 d . . . . .
H14A H 0.7358 0.9220 0.0374 0.051 Uiso 1 1 calc R U . . .
H14B H 0.8643 0.8446 0.0941 0.051 Uiso 1 1 calc R U . . .
H14C H 0.7890 0.9666 0.1208 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3379(3) 0.5146(3) 0.2441(2) 0.0225(7) Uani 1 1 d . . . . .
C16 C 0.4365(3) 0.4339(3) 0.3038(2) 0.0235(7) Uani 1 1 d . . . . .
C17 C 0.5179(3) 0.3394(3) 0.2740(3) 0.0263(7) Uani 1 1 d . . . . .
C18 C 0.4956(3) 0.3331(3) 0.1827(3) 0.0292(8) Uani 1 1 d . . . . .
H18 H 0.5489 0.2707 0.1594 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3983(3) 0.4143(3) 0.1235(3) 0.0286(8) Uani 1 1 d . . . . .
H19 H 0.3877 0.4051 0.0615 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3160(3) 0.5085(3) 0.1516(3) 0.0243(7) Uani 1 1 d . . . . .
C21 C 0.6297(3) 0.2522(4) 0.3376(3) 0.0314(8) Uani 1 1 d . . . . .
C22 C 0.7315(4) 0.3382(4) 0.3446(3) 0.0417(10) Uani 1 1 d . . . . .
H22A H 0.8012 0.2854 0.3875 0.063 Uiso 1 1 calc R U . . .
H22B H 0.6885 0.4050 0.3717 0.063 Uiso 1 1 calc R U . . .
H22C H 0.7698 0.3790 0.2791 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5768(4) 0.1779(4) 0.4400(3) 0.0413(10) Uani 1 1 d . . . . .
H23A H 0.6491 0.1210 0.4777 0.062 Uiso 1 1 calc R U . . .
H23B H 0.5099 0.1261 0.4338 0.062 Uiso 1 1 calc R U . . .
H23C H 0.5377 0.2390 0.4738 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7000(4) 0.1525(4) 0.2907(3) 0.0458(11) Uani 1 1 d . . . . .
H24A H 0.7364 0.1974 0.2255 0.069 Uiso 1 1 calc R U . . .
H24B H 0.6370 0.0967 0.2849 0.069 Uiso 1 1 calc R U . . .
H24C H 0.7713 0.1001 0.3320 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2085(3) 0.5989(3) 0.0874(3) 0.0298(8) Uani 1 1 d . . . . .
C26 C 0.2403(4) 0.7390(4) 0.0591(3) 0.0452(10) Uani 1 1 d . . . . .
H26A H 0.2468 0.7615 0.1187 0.068 Uiso 1 1 calc R U . . .
H26B H 0.1703 0.7972 0.0195 0.068 Uiso 1 1 calc R U . . .
H26C H 0.3240 0.7473 0.0210 0.068 Uiso 1 1 calc R U . . .
C27 C 0.0751(3) 0.5859(4) 0.1422(3) 0.0431(10) Uani 1 1 d . . . . .
H27A H 0.0598 0.4950 0.1657 0.065 Uiso 1 1 calc R U . . .
H27B H 0.0059 0.6364 0.0979 0.065 Uiso 1 1 calc R U . . .
H27C H 0.0737 0.6179 0.1982 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2004(4) 0.5666(4) -0.0075(3) 0.0399(10) Uani 1 1 d . . . . .
H28A H 0.2846 0.5762 -0.0448 0.060 Uiso 1 1 calc R U . . .
H28B H 0.1306 0.6253 -0.0469 0.060 Uiso 1 1 calc R U . . .
H28C H 0.1808 0.4775 0.0088 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0287(3) 0.4337(3) 0.5026(2) 0.0250(7) Uani 1 1 d . . . . .
C30 C 0.0021(3) 0.2227(4) 0.5405(3) 0.0313(8) Uani 1 1 d . . . . .
H30 H -0.0518 0.1548 0.5630 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1317(4) 0.1942(3) 0.5129(3) 0.0298(8) Uani 1 1 d . . . . .
H31 H 0.1683 0.1089 0.5170 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2047(4) 0.2967(3) 0.4793(3) 0.0320(8) Uani 1 1 d . . . . .
H32 H 0.2939 0.2813 0.4587 0.038 Uiso 1 1 calc R U . . .


_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
Te1 O1 1.961(2) . ?
Te1 O2 2.029(2) . ?
Te1 O3 1.939(2) . ?
Te1 O4 2.036(2) . ?
Te1 N1 2.963(3) . ?
O1 C1 1.399(4) . ?
O2 C2 1.378(4) . ?
O3 C15 1.388(4) . ?
O4 C16 1.380(4) . ?
N2 C29 1.338(4) . ?
N2 C30 1.329(4) . ?
N1 C29 1.337(4) . ?
N1 C32 1.331(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.387(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.388(5) . ?
C3 C7 1.530(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 C11 1.531(4) . ?
C7 C8 1.527(5) . ?
C7 C9 1.534(5) . ?
C7 C10 1.527(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.534(5) . ?
C11 C13 1.535(5) . ?
C11 C14 1.526(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(4) . ?
C15 C20 1.397(5) . ?
C16 C17 1.401(5) . ?
C17 C18 1.383(5) . ?
C17 C21 1.546(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 C25 1.532(5) . ?
C21 C22 1.538(5) . ?
C21 C23 1.533(6) . ?
C21 C24 1.540(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.540(5) . ?
C25 C27 1.525(5) . ?
C25 C28 1.534(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C29 1.482(7) 2_566 ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(5) . ?
C32 H32 0.9500 . ?

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
O1 Te1 O2 80.01(9) . . ?
O1 Te1 O4 81.57(9) . . ?
O1 Te1 N1 155.51(9) . . ?
O2 Te1 O4 156.09(10) . . ?
O2 Te1 N1 120.21(8) . . ?
O3 Te1 O1 93.77(10) . . ?
O3 Te1 O2 84.72(9) . . ?
O3 Te1 O4 81.41(9) . . ?
O3 Te1 N1 75.97(9) . . ?
O4 Te1 N1 75.00(9) . . ?
C1 O1 Te1 114.27(18) . . ?
C2 O2 Te1 112.56(19) . . ?
C15 O3 Te1 114.05(18) . . ?
C16 O4 Te1 111.32(18) . . ?
C30 N2 C29 116.2(3) . . ?
C29 N1 Te1 126.4(2) . . ?
C32 N1 Te1 117.1(2) . . ?
C32 N1 C29 116.5(3) . . ?
O1 C1 C2 114.8(3) . . ?
C6 C1 O1 122.0(3) . . ?
C6 C1 C2 123.2(3) . . ?
O2 C2 C1 114.9(3) . . ?
O2 C2 C3 123.7(3) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 C7 121.4(3) . . ?
C4 C3 C2 115.4(3) . . ?
C4 C3 C7 123.2(3) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.7(3) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 115.0(3) . . ?
C1 C6 C11 122.5(3) . . ?
C5 C6 C11 122.5(3) . . ?
C3 C7 C9 108.5(3) . . ?
C8 C7 C3 112.1(3) . . ?
C8 C7 C9 106.5(3) . . ?
C8 C7 C10 107.8(3) . . ?
C10 C7 C3 110.1(3) . . ?
C10 C7 C9 111.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 109.0(3) . . ?
C6 C11 C13 110.3(3) . . ?
C12 C11 C13 110.2(3) . . ?
C14 C11 C6 111.3(3) . . ?
C14 C11 C12 108.6(3) . . ?
C14 C11 C13 107.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 115.9(3) . . ?
O3 C15 C20 121.2(3) . . ?
C20 C15 C16 122.9(3) . . ?
O4 C16 C15 115.2(3) . . ?
O4 C16 C17 123.7(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C21 121.8(3) . . ?
C18 C17 C16 115.8(3) . . ?
C18 C17 C21 122.3(3) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.7(3) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.5(3) . . ?
C20 C19 H19 118.7 . . ?
C15 C20 C25 121.8(3) . . ?
C19 C20 C15 114.9(3) . . ?
C19 C20 C25 123.3(3) . . ?
C22 C21 C17 108.1(3) . . ?
C22 C21 C24 107.7(3) . . ?
C23 C21 C17 111.2(3) . . ?
C23 C21 C22 110.7(3) . . ?
C23 C21 C24 107.6(3) . . ?
C24 C21 C17 111.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 109.4(3) . . ?
C20 C25 C28 111.1(3) . . ?
C27 C25 C20 110.2(3) . . ?
C27 C25 C26 110.1(3) . . ?
C27 C25 C28 107.9(3) . . ?
C28 C25 C26 108.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C29 116.9(4) . 2_566 ?
N1 C29 N2 125.7(3) . . ?
N1 C29 C29 117.5(4) . 2_566 ?
N2 C30 H30 118.5 . . ?
N2 C30 C31 123.0(3) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 H31 122.0 . . ?
C32 C31 C30 116.1(3) . . ?
C32 C31 H31 122.0 . . ?
N1 C32 C31 122.7(3) . . ?
N1 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?

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
Te1 O1 C1 C2 12.2(3) . . . . ?
Te1 O1 C1 C6 -164.5(3) . . . . ?
Te1 O2 C2 C1 -14.7(3) . . . . ?
Te1 O2 C2 C3 165.4(3) . . . . ?
Te1 O3 C15 C16 9.2(3) . . . . ?
Te1 O3 C15 C20 -168.5(2) . . . . ?
Te1 O4 C16 C15 -12.0(3) . . . . ?
Te1 O4 C16 C17 169.5(3) . . . . ?
Te1 N1 C29 N2 179.8(2) . . . . ?
Te1 N1 C29 C29 -1.4(5) . . . 2_566 ?
Te1 N1 C32 C31 -179.6(3) . . . . ?
O1 C1 C2 O2 2.1(4) . . . . ?
O1 C1 C2 C3 -178.1(3) . . . . ?
O1 C1 C6 C5 178.7(3) . . . . ?
O1 C1 C6 C11 0.1(5) . . . . ?
O2 C2 C3 C4 179.6(3) . . . . ?
O2 C2 C3 C7 0.3(5) . . . . ?
O3 C15 C16 O4 2.3(4) . . . . ?
O3 C15 C16 C17 -179.1(3) . . . . ?
O3 C15 C20 C19 178.7(3) . . . . ?
O3 C15 C20 C25 -1.7(5) . . . . ?
O4 C16 C17 C18 179.4(3) . . . . ?
O4 C16 C17 C21 -3.2(5) . . . . ?
N2 C30 C31 C32 -1.1(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C7 -179.5(3) . . . . ?
C1 C6 C11 C12 66.0(4) . . . . ?
C1 C6 C11 C13 -55.1(4) . . . . ?
C1 C6 C11 C14 -174.2(3) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
C2 C1 C6 C11 -176.3(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C7 C8 -179.4(3) . . . . ?
C2 C3 C7 C9 63.2(4) . . . . ?
C2 C3 C7 C10 -59.4(4) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C3 C7 C8 1.3(5) . . . . ?
C4 C3 C7 C9 -116.0(4) . . . . ?
C4 C3 C7 C10 121.4(4) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C4 C5 C6 C11 176.9(3) . . . . ?
C5 C6 C11 C12 -112.5(4) . . . . ?
C5 C6 C11 C13 126.4(4) . . . . ?
C5 C6 C11 C14 7.3(5) . . . . ?
C6 C1 C2 O2 178.7(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
C7 C3 C4 C5 -179.9(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C17 C21 178.3(3) . . . . ?
C15 C20 C25 C26 64.1(4) . . . . ?
C15 C20 C25 C27 -57.1(4) . . . . ?
C15 C20 C25 C28 -176.7(3) . . . . ?
C16 C15 C20 C19 1.1(5) . . . . ?
C16 C15 C20 C25 -179.3(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C16 C17 C21 C22 -64.5(4) . . . . ?
C16 C17 C21 C23 57.2(4) . . . . ?
C16 C17 C21 C24 177.3(3) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C17 C21 C22 112.7(4) . . . . ?
C18 C17 C21 C23 -125.6(4) . . . . ?
C18 C17 C21 C24 -5.5(5) . . . . ?
C18 C19 C20 C15 -0.4(5) . . . . ?
C18 C19 C20 C25 179.9(3) . . . . ?
C19 C20 C25 C26 -116.3(4) . . . . ?
C19 C20 C25 C27 122.5(4) . . . . ?
C19 C20 C25 C28 2.9(5) . . . . ?
C20 C15 C16 O4 -180.0(3) . . . . ?
C20 C15 C16 C17 -1.4(5) . . . . ?
C21 C17 C18 C19 -177.6(3) . . . . ?
C29 N2 C30 C31 1.4(5) . . . . ?
C29 N1 C32 C31 -1.0(5) . . . . ?
C30 N2 C29 N1 -1.6(5) . . . . ?
C30 N2 C29 C29 179.6(4) . . . 2_566 ?
C30 C31 C32 N1 0.9(6) . . . . ?
C32 N1 C29 N2 1.4(5) . . . . ?
C32 N1 C29 C29 -179.8(4) . . . 2_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2287463'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 O4 Te, C20 H24 N2'
_chemical_formula_sum            'C48 H64 N2 O4 Te'
_chemical_formula_weight         860.61
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   15.5230(3)
_cell_length_b                   20.9039(5)
_cell_length_c                   13.8186(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.5510(10)
_cell_angle_gamma                90
_cell_volume                     4462.99(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0824 before and 0.0518 after correction. The Ratio of minimum to maximum transmission is 0.9103. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4418
_reflns_number_total             4926
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.010
_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)+(0.0274P)²+3.1716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C15(H15), C18(H18), C20(H20)
1.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.5000 0.56851(2) 0.2500 0.01811(5) Uani 1 2 d S T P . .
O1 O 0.62436(7) 0.58757(5) 0.22803(8) 0.0215(2) Uani 1 1 d . . . . .
O2 O 0.52546(7) 0.63283(5) 0.35105(8) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.42235(9) 0.49427(6) 0.08397(10) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.65204(11) 0.64424(7) 0.27085(12) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.59882(10) 0.66866(7) 0.33823(12) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.61494(11) 0.72631(8) 0.38742(12) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.69022(11) 0.75740(8) 0.36627(13) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.7058 0.7964 0.3987 0.032 Uiso 1 1 calc R U . . .
C5 C 0.74347(11) 0.73348(8) 0.29937(13) 0.0273(4) Uani 1 1 d . . . . .
H5 H 0.7937 0.7571 0.2876 0.033 Uiso 1 1 calc R U . . .
C6 C 0.72665(11) 0.67647(8) 0.24884(12) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.55223(11) 0.75397(8) 0.45589(13) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.54090(13) 0.70733(8) 0.53956(13) 0.0304(4) Uani 1 1 d . . . . .
H8A H 0.5021 0.7262 0.5836 0.046 Uiso 1 1 calc R U . . .
H8B H 0.5973 0.6988 0.5754 0.046 Uiso 1 1 calc R U . . .
H8C H 0.5160 0.6671 0.5131 0.046 Uiso 1 1 calc R U . . .
C9 C 0.46414(11) 0.76676(9) 0.39766(14) 0.0299(4) Uani 1 1 d . . . . .
H9A H 0.4389 0.7262 0.3733 0.045 Uiso 1 1 calc R U . . .
H9B H 0.4724 0.7950 0.3427 0.045 Uiso 1 1 calc R U . . .
H9C H 0.4251 0.7872 0.4399 0.045 Uiso 1 1 calc R U . . .
C10 C 0.58567(12) 0.81776(8) 0.49992(14) 0.0297(4) Uani 1 1 d . . . . .
H10A H 0.5447 0.8342 0.5436 0.044 Uiso 1 1 calc R U . . .
H10B H 0.5914 0.8487 0.4477 0.044 Uiso 1 1 calc R U . . .
H10C H 0.6422 0.8111 0.5366 0.044 Uiso 1 1 calc R U . . .
C11 C 0.78408(12) 0.65117(8) 0.17329(13) 0.0269(4) Uani 1 1 d . . . . .
C12 C 0.73238(13) 0.65020(9) 0.07299(13) 0.0338(4) Uani 1 1 d . . . . .
H12A H 0.6807 0.6236 0.0756 0.051 Uiso 1 1 calc R U . . .
H12B H 0.7684 0.6325 0.0250 0.051 Uiso 1 1 calc R U . . .
H12C H 0.7150 0.6939 0.0542 0.051 Uiso 1 1 calc R U . . .
C13 C 0.86346(13) 0.69381(10) 0.16601(16) 0.0409(5) Uani 1 1 d . . . . .
H13A H 0.8992 0.6758 0.1180 0.061 Uiso 1 1 calc R U . . .
H13B H 0.8974 0.6960 0.2296 0.061 Uiso 1 1 calc R U . . .
H13C H 0.8446 0.7369 0.1458 0.061 Uiso 1 1 calc R U . . .
C14 C 0.81672(14) 0.58370(9) 0.20179(16) 0.0382(5) Uani 1 1 d . . . . .
H14A H 0.7672 0.5550 0.2053 0.057 Uiso 1 1 calc R U . . .
H14B H 0.8507 0.5853 0.2653 0.057 Uiso 1 1 calc R U . . .
H14C H 0.8531 0.5677 0.1529 0.057 Uiso 1 1 calc R U . . .
C15 C 0.45488(11) 0.49156(8) 0.00311(12) 0.0226(3) Uani 1 1 d . . . . .
H15 H 0.4200 0.4784 -0.0537 0.027 Uiso 1 1 calc R U . . .
C16 C 0.33265(11) 0.48188(8) 0.08934(12) 0.0211(3) Uani 1 1 d . . . . .
C17 C 0.31063(12) 0.43620(8) 0.15734(13) 0.0249(4) Uani 1 1 d . . . . .
C18 C 0.22388(12) 0.42604(8) 0.16862(14) 0.0291(4) Uani 1 1 d . . . . .
H18 H 0.2086 0.3942 0.2130 0.035 Uiso 1 1 calc R U . . .
C19 C 0.15879(12) 0.46103(9) 0.11700(15) 0.0313(4) Uani 1 1 d . . . . .
C20 C 0.18263(12) 0.50621(9) 0.05092(15) 0.0309(4) Uani 1 1 d . . . . .
H20 H 0.1386 0.5304 0.0151 0.037 Uiso 1 1 calc R U . . .
C21 C 0.26818(11) 0.51745(8) 0.03513(13) 0.0259(4) Uani 1 1 d . . . . .
C22 C 0.38015(13) 0.39792(9) 0.21468(15) 0.0347(4) Uani 1 1 d . . . . .
H22A H 0.3535 0.3686 0.2585 0.052 Uiso 1 1 calc R U . . .
H22B H 0.4196 0.4270 0.2529 0.052 Uiso 1 1 calc R U . . .
H22C H 0.4125 0.3732 0.1700 0.052 Uiso 1 1 calc R U . . .
C23 C 0.28882(13) 0.56854(9) -0.03632(16) 0.0379(5) Uani 1 1 d . . . . .
H23A H 0.2946 0.5490 -0.0998 0.057 Uiso 1 1 calc R U . . .
H23B H 0.3432 0.5897 -0.0129 0.057 Uiso 1 1 calc R U . . .
H23C H 0.2420 0.6002 -0.0427 0.057 Uiso 1 1 calc R U . . .
C24 C 0.06506(14) 0.45194(11) 0.13307(19) 0.0493(6) Uani 1 1 d . . . . .
H24A H 0.0600 0.4179 0.1810 0.074 Uiso 1 1 calc R U . . .
H24B H 0.0322 0.4400 0.0716 0.074 Uiso 1 1 calc R U . . .
H24C H 0.0419 0.4919 0.1571 0.074 Uiso 1 1 calc R U . . .


_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
Te1 O1 2.0226(12) . ?
Te1 O1 2.0226(12) 2_655 ?
Te1 O2 1.9513(11) 2_655 ?
Te1 O2 1.9512(11) . ?
Te1 N1 2.9310(14) . ?
O1 C1 1.3743(19) . ?
O2 C2 1.3885(19) . ?
N1 C15 1.271(2) . ?
N1 C16 1.425(2) . ?
C1 C2 1.399(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.393(2) . ?
C3 C7 1.535(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C6 C11 1.531(2) . ?
C7 C8 1.536(2) . ?
C7 C9 1.541(2) . ?
C7 C10 1.535(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(3) . ?
C11 C13 1.532(3) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C15 1.455(3) 5_665 ?
C15 H15 0.9500 . ?
C16 C17 1.405(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.387(3) . ?
C17 C22 1.506(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.505(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 C23 1.510(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O1 Te1 O1 157.29(6) 2_655 . ?
O1 Te1 N1 108.24(4) . . ?
O1 Te1 N1 84.01(4) 2_655 . ?
O2 Te1 O1 80.88(5) 2_655 2_655 ?
O2 Te1 O1 83.52(5) . 2_655 ?
O2 Te1 O1 80.88(5) . . ?
O2 Te1 O1 83.52(5) 2_655 . ?
O2 Te1 O2 92.88(7) . 2_655 ?
O2 Te1 N1 164.71(4) . . ?
O2 Te1 N1 76.42(4) 2_655 . ?
C1 O1 Te1 111.61(10) . . ?
C2 O2 Te1 113.09(9) . . ?
C15 N1 Te1 122.91(11) . . ?
C15 N1 C16 120.72(15) . . ?
C16 N1 Te1 112.67(10) . . ?
O1 C1 C2 114.89(14) . . ?
O1 C1 C6 123.54(15) . . ?
C6 C1 C2 121.56(15) . . ?
O2 C2 C1 115.62(14) . . ?
O2 C2 C3 120.97(14) . . ?
C3 C2 C1 123.37(15) . . ?
C2 C3 C7 122.11(15) . . ?
C4 C3 C2 114.56(15) . . ?
C4 C3 C7 123.28(15) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.43(16) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.09(16) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C11 122.06(15) . . ?
C5 C6 C1 114.97(15) . . ?
C5 C6 C11 122.96(15) . . ?
C3 C7 C8 110.53(13) . . ?
C3 C7 C9 109.09(14) . . ?
C3 C7 C10 111.18(14) . . ?
C8 C7 C9 110.05(15) . . ?
C10 C7 C8 108.18(14) . . ?
C10 C7 C9 107.76(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 109.42(15) . . ?
C6 C11 C13 111.64(15) . . ?
C6 C11 C14 109.97(15) . . ?
C12 C11 C14 110.51(16) . . ?
C13 C11 C12 107.60(16) . . ?
C13 C11 C14 107.67(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C15 120.5(2) . 5_665 ?
N1 C15 H15 119.7 . . ?
C15 C15 H15 119.7 5_665 . ?
C17 C16 N1 117.41(15) . . ?
C21 C16 N1 121.71(15) . . ?
C21 C16 C17 120.66(16) . . ?
C16 C17 C22 120.32(16) . . ?
C18 C17 C16 118.75(17) . . ?
C18 C17 C22 120.91(16) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.89(17) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 118.00(17) . . ?
C18 C19 C24 121.60(19) . . ?
C20 C19 C24 120.39(19) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.61(18) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 C23 122.57(16) . . ?
C20 C21 C16 118.07(16) . . ?
C20 C21 C23 119.33(17) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Te1 O1 C1 C2 14.55(16) . . . . ?
Te1 O1 C1 C6 -164.44(13) . . . . ?
Te1 O2 C2 C1 -13.88(17) . . . . ?
Te1 O2 C2 C3 163.70(12) . . . . ?
Te1 N1 C15 C15 19.1(3) . . . 5_665 ?
Te1 N1 C16 C17 -73.48(15) . . . . ?
Te1 N1 C16 C21 101.21(15) . . . . ?
O1 C1 C2 O2 -0.9(2) . . . . ?
O1 C1 C2 C3 -178.41(14) . . . . ?
O1 C1 C6 C5 179.48(15) . . . . ?
O1 C1 C6 C11 0.6(2) . . . . ?
O2 C2 C3 C4 -179.08(14) . . . . ?
O2 C2 C3 C7 -1.5(2) . . . . ?
N1 C16 C17 C18 175.95(15) . . . . ?
N1 C16 C17 C22 -5.7(2) . . . . ?
N1 C16 C21 C20 -174.39(15) . . . . ?
N1 C16 C21 C23 3.4(3) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
C1 C2 C3 C7 175.93(15) . . . . ?
C1 C6 C11 C12 63.4(2) . . . . ?
C1 C6 C11 C13 -177.64(16) . . . . ?
C1 C6 C11 C14 -58.2(2) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C2 C1 C6 C11 -178.34(15) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C2 C3 C7 C8 60.0(2) . . . . ?
C2 C3 C7 C9 -61.1(2) . . . . ?
C2 C3 C7 C10 -179.82(15) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C3 C7 C8 -122.57(18) . . . . ?
C4 C3 C7 C9 116.30(18) . . . . ?
C4 C3 C7 C10 -2.4(2) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C11 178.34(17) . . . . ?
C5 C6 C11 C12 -115.44(18) . . . . ?
C5 C6 C11 C13 3.6(2) . . . . ?
C5 C6 C11 C14 123.01(18) . . . . ?
C6 C1 C2 O2 178.13(14) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C7 C3 C4 C5 -175.90(16) . . . . ?
C15 N1 C16 C17 127.59(17) . . . . ?
C15 N1 C16 C21 -57.7(2) . . . . ?
C16 N1 C15 C15 175.83(18) . . . 5_665 ?
C16 C17 C18 C19 -2.1(3) . . . . ?
C17 C16 C21 C20 0.1(2) . . . . ?
C17 C16 C21 C23 177.93(17) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C17 C18 C19 C24 -177.04(18) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
C19 C20 C21 C23 -178.57(18) . . . . ?
C21 C16 C17 C18 1.2(2) . . . . ?
C21 C16 C17 C22 179.56(16) . . . . ?
C22 C17 C18 C19 179.59(17) . . . . ?
C24 C19 C20 C21 178.47(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2287464'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 O4 Te'
_chemical_formula_sum            'C28 H40 O4 Te'
_chemical_formula_weight         568.20
_chemical_melting_point          ?
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7879(19)
_cell_length_b                   11.946(2)
_cell_length_c                   21.895(4)
_cell_angle_alpha                80.413(6)
_cell_angle_beta                 79.028(5)
_cell_angle_gamma                75.662(5)
_cell_volume                     2662.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1340 before and 0.0845 after correction.
 
For component 2:
 wR2(int) was 0.1412 before and 0.0909 after correction.
 The Ratio of minimum to maximum transmission is 0.68.

Final HKLF 4 output contains 47073 reflections, Rint = 0.1319
 (9504 with I > 3sig(I), Rint = 0.0910)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1770
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16229
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.038
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         1.774
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4995
_reflns_number_total             9281
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1746
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C18(H18), C19(H19), C32(H32), C33(H33), C46(H46), C47(H47)
1.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.49669(5) -0.11286(5) 0.28641(3) 0.02838(19) Uani 1 1 d . . . . .
Te2 Te 0.48747(5) 0.40685(5) 0.28348(3) 0.02757(19) Uani 1 1 d . . . . .
O1 O 0.4164(5) 0.0229(4) 0.2334(3) 0.0291(14) Uani 1 1 d . . . . .
O2 O 0.3890(5) -0.0149(5) 0.3528(3) 0.0323(15) Uani 1 1 d . . . . .
O3 O 0.6152(5) -0.1453(5) 0.2061(3) 0.0273(14) Uani 1 1 d . . . . .
O4 O 0.6388(5) -0.0520(5) 0.3005(3) 0.0310(15) Uani 1 1 d . . . . .
O5 O 0.6310(5) 0.4710(5) 0.2940(3) 0.0312(14) Uani 1 1 d . . . . .
O6 O 0.3965(6) 0.5046(5) 0.3531(3) 0.0327(15) Uani 1 1 d . . . . .
O7 O 0.3953(5) 0.5363(5) 0.2307(3) 0.0298(14) Uani 1 1 d . . . . .
O8 O 0.5978(5) 0.3776(4) 0.2008(3) 0.0269(14) Uani 1 1 d . . . . .
C1 C 0.3518(8) 0.1183(7) 0.2647(4) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.3406(8) 0.0983(7) 0.3297(4) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.2743(8) 0.1855(7) 0.3668(4) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.2256(8) 0.2937(7) 0.3339(4) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.1829 0.3567 0.3570 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2369(8) 0.3127(7) 0.2691(4) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.2023 0.3883 0.2496 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2978(8) 0.2243(7) 0.2311(4) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.2454(8) 0.1586(7) 0.4377(4) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.1784(10) 0.2681(8) 0.4707(5) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.2323 0.3257 0.4592 0.072 Uiso 1 1 calc R U . . .
H8B H 0.1668 0.2462 0.5162 0.072 Uiso 1 1 calc R U . . .
H8C H 0.0937 0.3015 0.4574 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1472(9) 0.0770(8) 0.4537(5) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.0643 0.1193 0.4409 0.062 Uiso 1 1 calc R U . . .
H9B H 0.1342 0.0519 0.4990 0.062 Uiso 1 1 calc R U . . .
H9C H 0.1817 0.0085 0.4313 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3701(10) 0.1033(9) 0.4664(5) 0.058(3) Uani 1 1 d . . . . .
H10A H 0.4138 0.0311 0.4486 0.087 Uiso 1 1 calc R U . . .
H10B H 0.3477 0.0860 0.5120 0.087 Uiso 1 1 calc R U . . .
H10C H 0.4279 0.1577 0.4569 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2998(8) 0.2401(7) 0.1609(5) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.2330(9) 0.1545(7) 0.1422(5) 0.044(3) Uani 1 1 d . . . . .
H12A H 0.2753 0.0746 0.1569 0.066 Uiso 1 1 calc R U . . .
H12B H 0.2394 0.1641 0.0965 0.066 Uiso 1 1 calc R U . . .
H12C H 0.1416 0.1701 0.1613 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4405(9) 0.2187(8) 0.1253(5) 0.041(3) Uani 1 1 d . . . . .
H13A H 0.4890 0.2657 0.1399 0.062 Uiso 1 1 calc R U . . .
H13B H 0.4392 0.2407 0.0802 0.062 Uiso 1 1 calc R U . . .
H13C H 0.4823 0.1360 0.1332 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2323(9) 0.3636(7) 0.1361(5) 0.042(3) Uani 1 1 d . . . . .
H14A H 0.1434 0.3822 0.1584 0.063 Uiso 1 1 calc R U . . .
H14B H 0.2308 0.3681 0.0912 0.063 Uiso 1 1 calc R U . . .
H14C H 0.2797 0.4195 0.1430 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7173(8) -0.0905(7) 0.1955(4) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.7317(8) -0.0433(7) 0.2476(4) 0.030(2) Uani 1 1 d . . . . .
C17 C 0.8365(8) 0.0092(7) 0.2464(4) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.9168(8) 0.0148(7) 0.1891(4) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.9874 0.0511 0.1849 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8997(8) -0.0296(7) 0.1379(4) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.9607 -0.0238 0.1007 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7976(8) -0.0827(6) 0.1376(4) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.8515(8) 0.0603(7) 0.3037(4) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.7330(9) 0.1582(7) 0.3194(5) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.7272 0.2201 0.2838 0.063 Uiso 1 1 calc R U . . .
H22B H 0.7415 0.1900 0.3565 0.063 Uiso 1 1 calc R U . . .
H22C H 0.6545 0.1273 0.3279 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8650(10) -0.0333(8) 0.3601(5) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.8694 0.0021 0.3967 0.075 Uiso 1 1 calc R U . . .
H23B H 0.9443 -0.0930 0.3510 0.075 Uiso 1 1 calc R U . . .
H23C H 0.7899 -0.0691 0.3689 0.075 Uiso 1 1 calc R U . . .
C24 C 0.9699(9) 0.1141(8) 0.2901(4) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.9608 0.1762 0.2547 0.062 Uiso 1 1 calc R U . . .
H24B H 1.0480 0.0540 0.2796 0.062 Uiso 1 1 calc R U . . .
H24C H 0.9768 0.1467 0.3272 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7775(8) -0.1290(8) 0.0795(4) 0.030(2) Uani 1 1 d . . . . .
C26 C 0.6437(9) -0.0681(8) 0.0616(5) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.6373 0.0161 0.0529 0.066 Uiso 1 1 calc R U . . .
H26B H 0.5760 -0.0844 0.0964 0.066 Uiso 1 1 calc R U . . .
H26C H 0.6325 -0.0972 0.0242 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7892(8) -0.2619(7) 0.0929(4) 0.034(2) Uani 1 1 d . . . . .
H27A H 0.7727 -0.2900 0.0563 0.052 Uiso 1 1 calc R U . . .
H27B H 0.7257 -0.2795 0.1294 0.052 Uiso 1 1 calc R U . . .
H27C H 0.8767 -0.3004 0.1014 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8786(9) -0.1044(8) 0.0234(4) 0.038(2) Uani 1 1 d . . . . .
H28A H 0.8659 -0.1372 -0.0125 0.056 Uiso 1 1 calc R U . . .
H28B H 0.9654 -0.1401 0.0337 0.056 Uiso 1 1 calc R U . . .
H28C H 0.8697 -0.0201 0.0128 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6010(8) 0.5509(7) 0.3365(4) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.4694(9) 0.5741(7) 0.3684(4) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.4251(9) 0.6532(7) 0.4120(4) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.5186(9) 0.7078(7) 0.4214(4) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.4939 0.7632 0.4505 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6470(8) 0.6862(7) 0.3905(4) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.7043 0.7288 0.3987 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6938(8) 0.6036(7) 0.3479(4) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.2872(8) 0.6739(8) 0.4465(4) 0.038(2) Uani 1 1 d . . . . .
C36 C 0.2693(9) 0.7505(8) 0.4989(5) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.3317 0.7142 0.5275 0.077 Uiso 1 1 calc R U . . .
H36B H 0.1811 0.7586 0.5221 0.077 Uiso 1 1 calc R U . . .
H36C H 0.2839 0.8276 0.4803 0.077 Uiso 1 1 calc R U . . .
C37 C 0.2512(11) 0.5603(8) 0.4768(6) 0.062(4) Uani 1 1 d . . . . .
H37A H 0.2600 0.5099 0.4445 0.093 Uiso 1 1 calc R U . . .
H37B H 0.1614 0.5763 0.4982 0.093 Uiso 1 1 calc R U . . .
H37C H 0.3089 0.5214 0.5073 0.093 Uiso 1 1 calc R U . . .
C38 C 0.1958(8) 0.7366(8) 0.3998(5) 0.047(3) Uani 1 1 d . . . . .
H38A H 0.2069 0.8166 0.3872 0.071 Uiso 1 1 calc R U . . .
H38B H 0.1060 0.7379 0.4195 0.071 Uiso 1 1 calc R U . . .
H38C H 0.2160 0.6954 0.3627 0.071 Uiso 1 1 calc R U . . .
C39 C 0.8366(8) 0.5675(7) 0.3180(4) 0.032(2) Uani 1 1 d . . . . .
C40 C 0.9193(9) 0.6342(9) 0.3417(5) 0.052(3) Uani 1 1 d . . . . .
H40A H 0.8887 0.7180 0.3300 0.079 Uiso 1 1 calc R U . . .
H40B H 1.0101 0.6099 0.3227 0.079 Uiso 1 1 calc R U . . .
H40C H 0.9119 0.6172 0.3874 0.079 Uiso 1 1 calc R U . . .
C41 C 0.8848(9) 0.4381(8) 0.3364(5) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.8713 0.4207 0.3822 0.071 Uiso 1 1 calc R U . . .
H41B H 0.9774 0.4153 0.3202 0.071 Uiso 1 1 calc R U . . .
H41C H 0.8370 0.3947 0.3187 0.071 Uiso 1 1 calc R U . . .
C42 C 0.8495(10) 0.5986(8) 0.2471(4) 0.043(3) Uani 1 1 d . . . . .
H42A H 0.7972 0.5580 0.2305 0.064 Uiso 1 1 calc R U . . .
H42B H 0.9405 0.5749 0.2284 0.064 Uiso 1 1 calc R U . . .
H42C H 0.8192 0.6829 0.2369 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4549(8) 0.5492(7) 0.1693(4) 0.028(2) Uani 1 1 d . . . . .
C44 C 0.5694(8) 0.4667(6) 0.1527(4) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.6425(8) 0.4717(7) 0.0933(5) 0.032(2) Uani 1 1 d . . . . .
C46 C 0.5925(8) 0.5624(7) 0.0498(4) 0.034(2) Uani 1 1 d . . . . .
H46 H 0.6380 0.5693 0.0082 0.041 Uiso 1 1 calc R U . . .
C47 C 0.4776(8) 0.6435(7) 0.0655(4) 0.036(2) Uani 1 1 d . . . . .
H47 H 0.4462 0.7016 0.0334 0.043 Uiso 1 1 calc R U . . .
C48 C 0.4066(8) 0.6438(6) 0.1256(4) 0.025(2) Uani 1 1 d . . . . .
C49 C 0.7708(8) 0.3857(7) 0.0785(4) 0.029(2) Uani 1 1 d . . . . .
C50 C 0.8643(9) 0.3920(8) 0.1216(5) 0.046(3) Uani 1 1 d . . . . .
H50A H 0.8777 0.4715 0.1163 0.068 Uiso 1 1 calc R U . . .
H50B H 0.9474 0.3379 0.1109 0.068 Uiso 1 1 calc R U . . .
H50C H 0.8277 0.3708 0.1653 0.068 Uiso 1 1 calc R U . . .
C51 C 0.7552(9) 0.2608(7) 0.0843(4) 0.036(2) Uani 1 1 d . . . . .
H51A H 0.7094 0.2395 0.1262 0.054 Uiso 1 1 calc R U . . .
H51B H 0.8408 0.2082 0.0780 0.054 Uiso 1 1 calc R U . . .
H51C H 0.7053 0.2545 0.0525 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8375(10) 0.4182(8) 0.0107(5) 0.046(3) Uani 1 1 d . . . . .
H52A H 0.7871 0.4058 -0.0194 0.069 Uiso 1 1 calc R U . . .
H52B H 0.9251 0.3692 0.0039 0.069 Uiso 1 1 calc R U . . .
H52C H 0.8424 0.5003 0.0048 0.069 Uiso 1 1 calc R U . . .
C53 C 0.2858(8) 0.7381(7) 0.1456(4) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.2567(8) 0.8326(8) 0.0899(4) 0.039(2) Uani 1 1 d . . . . .
H54A H 0.2400 0.7973 0.0559 0.059 Uiso 1 1 calc R U . . .
H54B H 0.3313 0.8685 0.0751 0.059 Uiso 1 1 calc R U . . .
H54C H 0.1803 0.8923 0.1034 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3086(9) 0.7964(8) 0.1982(5) 0.043(3) Uani 1 1 d . . . . .
H55A H 0.2327 0.8582 0.2093 0.065 Uiso 1 1 calc R U . . .
H55B H 0.3850 0.8299 0.1841 0.065 Uiso 1 1 calc R U . . .
H55C H 0.3228 0.7384 0.2350 0.065 Uiso 1 1 calc R U . . .
C56 C 0.1675(8) 0.6852(7) 0.1668(4) 0.034(2) Uani 1 1 d . . . . .
H56A H 0.1545 0.6472 0.1328 0.051 Uiso 1 1 calc R U . . .
H56B H 0.0908 0.7468 0.1773 0.051 Uiso 1 1 calc R U . . .
H56C H 0.1809 0.6276 0.2038 0.051 Uiso 1 1 calc R U . . .


_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
Te1 O1 1.946(5) . ?
Te1 O2 2.020(6) . ?
Te1 O3 2.001(6) . ?
Te1 O4 1.944(6) . ?
Te2 O5 1.955(6) . ?
Te2 O6 2.026(6) . ?
Te2 O7 1.949(5) . ?
Te2 O8 2.000(6) . ?
O1 C1 1.393(10) . ?
O2 C2 1.371(9) . ?
O3 C15 1.380(9) . ?
O4 C16 1.388(10) . ?
O5 C29 1.382(10) . ?
O6 C30 1.392(10) . ?
O7 C43 1.377(10) . ?
O8 C44 1.387(9) . ?
C1 C2 1.391(12) . ?
C1 C6 1.404(11) . ?
C2 C3 1.395(12) . ?
C3 C4 1.401(11) . ?
C3 C7 1.521(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(12) . ?
C6 C11 1.513(13) . ?
C7 C8 1.549(12) . ?
C7 C9 1.567(12) . ?
C7 C10 1.544(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(12) . ?
C11 C13 1.550(12) . ?
C11 C14 1.534(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.405(12) . ?
C15 C20 1.396(12) . ?
C16 C17 1.416(12) . ?
C17 C18 1.383(12) . ?
C17 C21 1.535(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(11) . ?
C20 C25 1.538(13) . ?
C21 C22 1.532(11) . ?
C21 C23 1.525(11) . ?
C21 C24 1.526(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.539(11) . ?
C25 C27 1.543(11) . ?
C25 C28 1.522(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.440(12) . ?
C29 C34 1.386(12) . ?
C30 C31 1.391(12) . ?
C31 C32 1.392(13) . ?
C31 C35 1.515(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(13) . ?
C34 C39 1.538(12) . ?
C35 C36 1.540(14) . ?
C35 C37 1.514(12) . ?
C35 C38 1.531(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.539(12) . ?
C39 C41 1.515(11) . ?
C39 C42 1.523(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.404(11) . ?
C43 C48 1.415(10) . ?
C44 C45 1.387(12) . ?
C45 C46 1.391(11) . ?
C45 C49 1.520(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(12) . ?
C48 C53 1.543(11) . ?
C49 C50 1.529(12) . ?
C49 C51 1.524(11) . ?
C49 C52 1.554(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.540(11) . ?
C53 C55 1.526(13) . ?
C53 C56 1.524(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
O1 Te1 O2 80.0(2) . . ?
O1 Te1 O3 82.4(2) . . ?
O3 Te1 O2 156.5(2) . . ?
O4 Te1 O1 97.5(2) . . ?
O4 Te1 O2 85.0(2) . . ?
O4 Te1 O3 81.9(2) . . ?
O5 Te2 O6 80.8(2) . . ?
O5 Te2 O8 82.3(2) . . ?
O7 Te2 O5 100.4(2) . . ?
O7 Te2 O6 83.4(2) . . ?
O7 Te2 O8 81.3(2) . . ?
O8 Te2 O6 154.7(2) . . ?
C1 O1 Te1 114.8(5) . . ?
C2 O2 Te1 113.7(5) . . ?
C15 O3 Te1 112.6(5) . . ?
C16 O4 Te1 113.2(6) . . ?
C29 O5 Te2 115.6(5) . . ?
C30 O6 Te2 114.7(5) . . ?
C43 O7 Te2 114.1(5) . . ?
C44 O8 Te2 113.7(5) . . ?
O1 C1 C6 120.4(8) . . ?
C2 C1 O1 115.5(7) . . ?
C2 C1 C6 124.1(8) . . ?
O2 C2 C1 114.0(8) . . ?
O2 C2 C3 124.4(8) . . ?
C1 C2 C3 121.2(7) . . ?
C2 C3 C4 115.4(8) . . ?
C2 C3 C7 121.0(7) . . ?
C4 C3 C7 123.3(8) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.9(8) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(8) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 113.7(8) . . ?
C1 C6 C11 123.0(8) . . ?
C5 C6 C11 123.3(7) . . ?
C3 C7 C8 113.1(7) . . ?
C3 C7 C9 108.1(8) . . ?
C3 C7 C10 111.7(7) . . ?
C8 C7 C9 105.8(8) . . ?
C10 C7 C8 106.4(8) . . ?
C10 C7 C9 111.6(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 111.2(7) . . ?
C6 C11 C13 111.2(8) . . ?
C6 C11 C14 112.5(8) . . ?
C12 C11 C13 107.4(8) . . ?
C12 C11 C14 107.8(8) . . ?
C14 C11 C13 106.5(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 114.1(8) . . ?
O3 C15 C20 122.3(8) . . ?
C20 C15 C16 123.6(8) . . ?
O4 C16 C15 116.4(8) . . ?
O4 C16 C17 122.0(8) . . ?
C15 C16 C17 121.6(8) . . ?
C16 C17 C21 121.1(8) . . ?
C18 C17 C16 114.2(9) . . ?
C18 C17 C21 124.6(8) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.5(9) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 118.1 . . ?
C18 C19 C20 123.9(9) . . ?
C20 C19 H19 118.1 . . ?
C15 C20 C19 113.1(8) . . ?
C15 C20 C25 123.5(8) . . ?
C19 C20 C25 123.4(8) . . ?
C22 C21 C17 109.3(7) . . ?
C23 C21 C17 110.9(7) . . ?
C23 C21 C22 109.7(8) . . ?
C23 C21 C24 108.8(8) . . ?
C24 C21 C17 111.1(7) . . ?
C24 C21 C22 107.0(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 110.2(7) . . ?
C20 C25 C27 110.1(7) . . ?
C26 C25 C27 110.0(8) . . ?
C28 C25 C20 110.9(8) . . ?
C28 C25 C26 107.4(7) . . ?
C28 C25 C27 108.3(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 C30 116.1(8) . . ?
O5 C29 C34 121.3(7) . . ?
C34 C29 C30 122.6(9) . . ?
O6 C30 C29 112.4(8) . . ?
C31 C30 O6 125.0(8) . . ?
C31 C30 C29 122.5(9) . . ?
C30 C31 C32 114.1(8) . . ?
C30 C31 C35 121.7(9) . . ?
C32 C31 C35 124.2(9) . . ?
C31 C32 H32 118.0 . . ?
C31 C32 C33 124.0(9) . . ?
C33 C32 H32 118.0 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(9) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 C33 114.4(8) . . ?
C29 C34 C39 121.1(8) . . ?
C33 C34 C39 124.3(9) . . ?
C31 C35 C36 111.1(8) . . ?
C31 C35 C38 108.7(7) . . ?
C37 C35 C31 111.3(8) . . ?
C37 C35 C36 107.4(8) . . ?
C37 C35 C38 109.9(9) . . ?
C38 C35 C36 108.5(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 C40 110.2(8) . . ?
C41 C39 C34 108.8(7) . . ?
C41 C39 C40 109.0(8) . . ?
C41 C39 C42 111.6(8) . . ?
C42 C39 C34 109.8(7) . . ?
C42 C39 C40 107.3(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 C44 116.8(7) . . ?
O7 C43 C48 121.7(7) . . ?
C44 C43 C48 121.5(8) . . ?
O8 C44 C43 113.1(7) . . ?
C45 C44 O8 123.8(7) . . ?
C45 C44 C43 123.1(7) . . ?
C44 C45 C46 115.4(7) . . ?
C44 C45 C49 121.5(7) . . ?
C46 C45 C49 123.1(8) . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.0(9) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 H47 118.3 . . ?
C48 C47 C46 123.5(8) . . ?
C48 C47 H47 118.3 . . ?
C43 C48 C53 120.8(8) . . ?
C47 C48 C43 114.4(7) . . ?
C47 C48 C53 124.7(7) . . ?
C45 C49 C50 110.2(8) . . ?
C45 C49 C51 112.7(7) . . ?
C45 C49 C52 110.5(7) . . ?
C50 C49 C52 105.9(7) . . ?
C51 C49 C50 109.5(7) . . ?
C51 C49 C52 107.9(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C48 110.3(7) . . ?
C55 C53 C48 110.2(7) . . ?
C55 C53 C54 108.1(7) . . ?
C56 C53 C48 110.4(7) . . ?
C56 C53 C54 107.4(7) . . ?
C56 C53 C55 110.3(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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
Te1 O1 C1 C2 -7.4(9) . . . . ?
Te1 O1 C1 C6 175.4(6) . . . . ?
Te1 O2 C2 C1 12.5(9) . . . . ?
Te1 O2 C2 C3 -173.5(7) . . . . ?
Te1 O3 C15 C16 11.8(7) . . . . ?
Te1 O3 C15 C20 -167.7(5) . . . . ?
Te1 O4 C16 C15 -6.8(8) . . . . ?
Te1 O4 C16 C17 173.9(5) . . . . ?
Te2 O5 C29 C30 1.5(9) . . . . ?
Te2 O5 C29 C34 -179.5(6) . . . . ?
Te2 O6 C30 C29 -7.2(8) . . . . ?
Te2 O6 C30 C31 176.1(6) . . . . ?
Te2 O7 C43 C44 2.1(9) . . . . ?
Te2 O7 C43 C48 -175.2(6) . . . . ?
Te2 O8 C44 C43 -10.5(9) . . . . ?
Te2 O8 C44 C45 172.4(7) . . . . ?
O1 C1 C2 O2 -3.6(10) . . . . ?
O1 C1 C2 C3 -177.8(8) . . . . ?
O1 C1 C6 C5 -179.4(7) . . . . ?
O1 C1 C6 C11 3.2(12) . . . . ?
O2 C2 C3 C4 -176.1(8) . . . . ?
O2 C2 C3 C7 -2.6(14) . . . . ?
O3 C15 C16 O4 -3.5(9) . . . . ?
O3 C15 C16 C17 175.8(6) . . . . ?
O3 C15 C20 C19 -176.5(6) . . . . ?
O3 C15 C20 C25 2.7(11) . . . . ?
O4 C16 C17 C18 -177.4(6) . . . . ?
O4 C16 C17 C21 -0.6(11) . . . . ?
O5 C29 C30 O6 3.8(10) . . . . ?
O5 C29 C30 C31 -179.4(7) . . . . ?
O5 C29 C34 C33 177.6(7) . . . . ?
O5 C29 C34 C39 -5.4(12) . . . . ?
O6 C30 C31 C32 176.8(7) . . . . ?
O6 C30 C31 C35 -1.9(12) . . . . ?
O7 C43 C44 O8 5.6(11) . . . . ?
O7 C43 C44 C45 -177.2(8) . . . . ?
O7 C43 C48 C47 -179.6(8) . . . . ?
O7 C43 C48 C53 1.2(12) . . . . ?
O8 C44 C45 C46 174.7(8) . . . . ?
O8 C44 C45 C49 -7.5(13) . . . . ?
C1 C2 C3 C4 -2.5(13) . . . . ?
C1 C2 C3 C7 171.1(8) . . . . ?
C1 C6 C11 C12 58.1(11) . . . . ?
C1 C6 C11 C13 -61.6(11) . . . . ?
C1 C6 C11 C14 179.1(8) . . . . ?
C2 C1 C6 C5 3.8(12) . . . . ?
C2 C1 C6 C11 -173.7(8) . . . . ?
C2 C3 C4 C5 2.6(13) . . . . ?
C2 C3 C7 C8 176.6(9) . . . . ?
C2 C3 C7 C9 -66.6(10) . . . . ?
C2 C3 C7 C10 56.5(12) . . . . ?
C3 C4 C5 C6 0.5(13) . . . . ?
C4 C3 C7 C8 -10.4(12) . . . . ?
C4 C3 C7 C9 106.4(9) . . . . ?
C4 C3 C7 C10 -130.5(9) . . . . ?
C4 C5 C6 C1 -3.6(12) . . . . ?
C4 C5 C6 C11 173.9(8) . . . . ?
C5 C6 C11 C12 -119.2(9) . . . . ?
C5 C6 C11 C13 121.2(9) . . . . ?
C5 C6 C11 C14 1.8(12) . . . . ?
C6 C1 C2 O2 173.4(8) . . . . ?
C6 C1 C2 C3 -0.8(13) . . . . ?
C7 C3 C4 C5 -170.7(8) . . . . ?
C15 C16 C17 C18 3.3(11) . . . . ?
C15 C16 C17 C21 -179.9(7) . . . . ?
C15 C20 C25 C26 59.7(10) . . . . ?
C15 C20 C25 C27 -61.8(10) . . . . ?
C15 C20 C25 C28 178.4(7) . . . . ?
C16 C15 C20 C19 4.0(10) . . . . ?
C16 C15 C20 C25 -176.8(7) . . . . ?
C16 C17 C18 C19 -1.9(11) . . . . ?
C16 C17 C21 C22 -60.9(10) . . . . ?
C16 C17 C21 C23 60.1(10) . . . . ?
C16 C17 C21 C24 -178.7(7) . . . . ?
C17 C18 C19 C20 1.6(13) . . . . ?
C18 C17 C21 C22 115.6(9) . . . . ?
C18 C17 C21 C23 -123.4(9) . . . . ?
C18 C17 C21 C24 -2.2(11) . . . . ?
C18 C19 C20 C15 -2.5(11) . . . . ?
C18 C19 C20 C25 178.3(7) . . . . ?
C19 C20 C25 C26 -121.2(8) . . . . ?
C19 C20 C25 C27 117.4(8) . . . . ?
C19 C20 C25 C28 -2.4(10) . . . . ?
C20 C15 C16 O4 176.0(6) . . . . ?
C20 C15 C16 C17 -4.7(12) . . . . ?
C21 C17 C18 C19 -178.6(7) . . . . ?
C29 C30 C31 C32 0.5(11) . . . . ?
C29 C30 C31 C35 -178.2(8) . . . . ?
C29 C34 C39 C40 -176.5(8) . . . . ?
C29 C34 C39 C41 -57.1(11) . . . . ?
C29 C34 C39 C42 65.4(10) . . . . ?
C30 C29 C34 C33 -3.4(12) . . . . ?
C30 C29 C34 C39 173.6(7) . . . . ?
C30 C31 C32 C33 -0.4(12) . . . . ?
C30 C31 C35 C36 171.3(7) . . . . ?
C30 C31 C35 C37 51.7(12) . . . . ?
C30 C31 C35 C38 -69.5(10) . . . . ?
C31 C32 C33 C34 -1.7(13) . . . . ?
C32 C31 C35 C36 -7.3(12) . . . . ?
C32 C31 C35 C37 -126.9(10) . . . . ?
C32 C31 C35 C38 112.0(10) . . . . ?
C32 C33 C34 C29 3.5(12) . . . . ?
C32 C33 C34 C39 -173.4(8) . . . . ?
C33 C34 C39 C40 0.2(12) . . . . ?
C33 C34 C39 C41 119.6(9) . . . . ?
C33 C34 C39 C42 -117.9(9) . . . . ?
C34 C29 C30 O6 -175.2(7) . . . . ?
C34 C29 C30 C31 1.6(13) . . . . ?
C35 C31 C32 C33 178.3(8) . . . . ?
C43 C44 C45 C46 -2.2(13) . . . . ?
C43 C44 C45 C49 175.6(8) . . . . ?
C43 C48 C53 C54 178.1(8) . . . . ?
C43 C48 C53 C55 58.8(10) . . . . ?
C43 C48 C53 C56 -63.3(11) . . . . ?
C44 C43 C48 C47 3.3(12) . . . . ?
C44 C43 C48 C53 -175.9(8) . . . . ?
C44 C45 C46 C47 0.9(14) . . . . ?
C44 C45 C49 C50 -58.2(11) . . . . ?
C44 C45 C49 C51 64.4(11) . . . . ?
C44 C45 C49 C52 -174.8(9) . . . . ?
C45 C46 C47 C48 2.6(15) . . . . ?
C46 C45 C49 C50 119.4(10) . . . . ?
C46 C45 C49 C51 -118.0(9) . . . . ?
C46 C45 C49 C52 2.8(12) . . . . ?
C46 C47 C48 C43 -4.6(13) . . . . ?
C46 C47 C48 C53 174.6(8) . . . . ?
C47 C48 C53 C54 -1.0(12) . . . . ?
C47 C48 C53 C55 -120.3(10) . . . . ?
C47 C48 C53 C56 117.6(9) . . . . ?
C48 C43 C44 O8 -177.1(8) . . . . ?
C48 C43 C44 C45 0.1(13) . . . . ?
C49 C45 C46 C47 -176.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2287465'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H40 O4 Te), 2(C14 H12 N2), C7 H8'
_chemical_formula_sum            'C91 H112 N4 O8 Te2'
_chemical_formula_weight         1645.04
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0622(2)
_cell_length_b                   18.5721(5)
_cell_length_c                   22.3625(6)
_cell_angle_alpha                80.2200(10)
_cell_angle_beta                 86.4680(10)
_cell_angle_gamma                84.5760(10)
_cell_volume                     4095.43(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0975 before and 0.0510 after correction. The Ratio of minimum to maximum transmission is 0.9274. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56055
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13542
_reflns_number_total             17956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         17956
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.002
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1S-C2S \\sim C1A-C2A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim C7S \\sim C1A \\sim
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=
 Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7S)=FVAR(1)
4.a Me refined as rotating group:
 C84(H84A,H84B,H84C), C1S(H1SA,H1SB,H1SC)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C18(H18), C19(H19), C32(H32), C33(H33), C46(H46), C47(H47),
 C57(H57), C58(H58), C65(H65), C66(H66), C67(H67), C68(H68), C71(H71), C72(H72),
  C79(H79), C80(H80), C81(H81), C82(H82), C3S(H3S), C4S(H4S), C5S(H5S),
 C6S(H6S), C7S(H7S), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A)
4.c Fitted hexagon refined as free rotating group:
 C2S(C3S,C4S,C5S,C6S,C7S), C2A(C3A,C4A,C5A,C6A,C7A)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C83(H83A,H83B,H83C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.51429(2) 0.93601(2) 0.25424(2) 0.02530(6) Uani 1 1 d . . . . .
Te2 Te 0.62461(2) 0.64092(2) 0.21970(2) 0.02765(6) Uani 1 1 d . . . . .
O1 O 0.37696(18) 1.00254(10) 0.21184(8) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.38709(18) 0.95198(9) 0.32666(8) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.59592(18) 1.01603(10) 0.28265(8) 0.0288(4) Uani 1 1 d . . . . .
O4 O 0.63548(19) 0.97146(10) 0.18013(8) 0.0305(4) Uani 1 1 d . . . . .
O5 O 0.56078(18) 0.56852(10) 0.17561(8) 0.0290(4) Uani 1 1 d . . . . .
O6 O 0.52099(19) 0.57975(10) 0.28765(8) 0.0294(4) Uani 1 1 d . . . . .
O7 O 0.77556(18) 0.57439(10) 0.25097(8) 0.0290(4) Uani 1 1 d . . . . .
O8 O 0.75427(19) 0.65680(10) 0.14611(8) 0.0319(4) Uani 1 1 d . . . . .
N1 N 0.4810(2) 0.84942(13) 0.16465(10) 0.0337(6) Uani 1 1 d . . . . .
N2 N 0.3236(2) 0.82912(12) 0.26786(10) 0.0328(6) Uani 1 1 d . . . . .
N3 N 0.6042(3) 0.71042(13) 0.32687(11) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.7919(3) 0.75465(13) 0.23929(11) 0.0369(6) Uani 1 1 d . . . . .
C1 C 0.2953(3) 1.04124(14) 0.25023(12) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.2999(3) 1.01334(14) 0.31220(12) 0.0272(6) Uani 1 1 d . . . . .
C3 C 0.2223(3) 1.04655(16) 0.35557(13) 0.0316(6) Uani 1 1 d . . . . .
C4 C 0.1413(3) 1.10845(18) 0.33220(15) 0.0419(8) Uani 1 1 d . . . . .
H4 H 0.0842 1.1322 0.3597 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1396(3) 1.13734(17) 0.27097(14) 0.0405(7) Uani 1 1 d . . . . .
H5 H 0.0821 1.1800 0.2581 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2193(3) 1.10587(16) 0.22765(13) 0.0319(7) Uani 1 1 d . . . . .
C7 C 0.2304(3) 1.01821(16) 0.42386(13) 0.0339(7) Uani 1 1 d . . . . .
C8 C 0.1370(3) 1.0656(2) 0.46138(14) 0.0508(9) Uani 1 1 d . . . . .
H8A H 0.1483 1.0478 0.5047 0.076 Uiso 1 1 calc R U . . .
H8B H 0.0441 1.0625 0.4519 0.076 Uiso 1 1 calc R U . . .
H8C H 0.1589 1.1167 0.4515 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1926(3) 0.93880(18) 0.43960(14) 0.0449(8) Uani 1 1 d . . . . .
H9A H 0.2583 0.9067 0.4201 0.067 Uiso 1 1 calc R U . . .
H9B H 0.1038 0.9358 0.4249 0.067 Uiso 1 1 calc R U . . .
H9C H 0.1915 0.9232 0.4837 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3729(3) 1.02171(17) 0.44339(13) 0.0404(7) Uani 1 1 d . . . . .
H10A H 0.4362 0.9937 0.4192 0.061 Uiso 1 1 calc R U . . .
H10B H 0.3791 1.0008 0.4865 0.061 Uiso 1 1 calc R U . . .
H10C H 0.3944 1.0729 0.4370 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2272(3) 1.14034(16) 0.16025(14) 0.0368(7) Uani 1 1 d . . . . .
C12 C 0.1822(4) 1.0881(2) 0.12042(15) 0.0529(9) Uani 1 1 d . . . . .
H12A H 0.2396 1.0420 0.1265 0.079 Uiso 1 1 calc R U . . .
H12B H 0.1889 1.1109 0.0776 0.079 Uiso 1 1 calc R U . . .
H12C H 0.0893 1.0780 0.1318 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3727(3) 1.15797(18) 0.14197(15) 0.0472(9) Uani 1 1 d . . . . .
H13A H 0.4028 1.1882 0.1695 0.071 Uiso 1 1 calc R U . . .
H13B H 0.3770 1.1847 0.1002 0.071 Uiso 1 1 calc R U . . .
H13C H 0.4307 1.1122 0.1445 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1388(3) 1.21251(18) 0.14785(16) 0.0519(9) Uani 1 1 d . . . . .
H14A H 0.0452 1.2032 0.1583 0.078 Uiso 1 1 calc R U . . .
H14B H 0.1485 1.2337 0.1047 0.078 Uiso 1 1 calc R U . . .
H14C H 0.1660 1.2469 0.1726 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6622(3) 1.06208(15) 0.23796(12) 0.0276(6) Uani 1 1 d . . . . .
C16 C 0.6815(3) 1.03806(15) 0.18187(12) 0.0287(6) Uani 1 1 d . . . . .
C17 C 0.7425(3) 1.08091(16) 0.13147(13) 0.0329(7) Uani 1 1 d . . . . .
C18 C 0.7822(3) 1.14723(16) 0.14290(14) 0.0391(7) Uani 1 1 d . . . . .
H18 H 0.8240 1.1784 0.1105 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7638(3) 1.16991(17) 0.19874(15) 0.0417(8) Uani 1 1 d . . . . .
H19 H 0.7939 1.2156 0.2033 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7026(3) 1.12790(15) 0.24874(14) 0.0332(7) Uani 1 1 d . . . . .
C21 C 0.7623(3) 1.05575(17) 0.06925(13) 0.0371(7) Uani 1 1 d . . . . .
C22 C 0.6248(3) 1.0479(2) 0.04546(14) 0.0487(9) Uani 1 1 d . . . . .
H22A H 0.5774 1.0126 0.0747 0.073 Uiso 1 1 calc R U . . .
H22B H 0.6371 1.0304 0.0063 0.073 Uiso 1 1 calc R U . . .
H22C H 0.5725 1.0956 0.0402 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8502(3) 0.98376(17) 0.07445(14) 0.0423(8) Uani 1 1 d . . . . .
H23A H 0.9402 0.9917 0.0850 0.064 Uiso 1 1 calc R U . . .
H23B H 0.8552 0.9659 0.0355 0.064 Uiso 1 1 calc R U . . .
H23C H 0.8119 0.9474 0.1061 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8315(3) 1.11208(19) 0.02165(15) 0.0513(9) Uani 1 1 d . . . . .
H24A H 0.7784 1.1595 0.0177 0.077 Uiso 1 1 calc R U . . .
H24B H 0.8393 1.0950 -0.0177 0.077 Uiso 1 1 calc R U . . .
H24C H 0.9208 1.1175 0.0346 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6762(3) 1.15328(16) 0.31061(15) 0.0393(7) Uani 1 1 d . . . . .
C26 C 0.5242(3) 1.16749(17) 0.32219(15) 0.0430(8) Uani 1 1 d . . . . .
H26A H 0.4813 1.1224 0.3216 0.064 Uiso 1 1 calc R U . . .
H26B H 0.4885 1.2063 0.2904 0.064 Uiso 1 1 calc R U . . .
H26C H 0.5061 1.1828 0.3619 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7347(3) 1.09531(17) 0.36208(14) 0.0467(8) Uani 1 1 d . . . . .
H27A H 0.6902 1.0501 0.3648 0.070 Uiso 1 1 calc R U . . .
H27B H 0.7205 1.1138 0.4007 0.070 Uiso 1 1 calc R U . . .
H27C H 0.8307 1.0851 0.3535 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7390(3) 1.22484(17) 0.31210(17) 0.0513(9) Uani 1 1 d . . . . .
H28A H 0.7190 1.2398 0.3519 0.077 Uiso 1 1 calc R U . . .
H28B H 0.7022 1.2632 0.2803 0.077 Uiso 1 1 calc R U . . .
H28C H 0.8361 1.2173 0.3051 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5198(3) 0.50643(15) 0.21305(12) 0.0267(6) Uani 1 1 d . . . . .
C30 C 0.5026(3) 0.51203(14) 0.27442(12) 0.0259(6) Uani 1 1 d . . . . .
C31 C 0.4725(3) 0.45227(15) 0.31846(12) 0.0293(6) Uani 1 1 d . . . . .
C32 C 0.4554(3) 0.38835(16) 0.29639(13) 0.0351(7) Uani 1 1 d . . . . .
H32 H 0.4340 0.3462 0.3245 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4681(3) 0.38364(16) 0.23509(14) 0.0378(7) Uani 1 1 d . . . . .
H33 H 0.4528 0.3388 0.2226 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5026(3) 0.44228(16) 0.19116(13) 0.0316(6) Uani 1 1 d . . . . .
C35 C 0.4614(3) 0.45696(16) 0.38654(12) 0.0348(7) Uani 1 1 d . . . . .
C36 C 0.4465(4) 0.38123(19) 0.42476(14) 0.0559(10) Uani 1 1 d . . . . .
H36A H 0.4483 0.3847 0.4680 0.084 Uiso 1 1 calc R U . . .
H36B H 0.5203 0.3467 0.4140 0.084 Uiso 1 1 calc R U . . .
H36C H 0.3613 0.3639 0.4168 0.084 Uiso 1 1 calc R U . . .
C37 C 0.5888(3) 0.48475(19) 0.40517(13) 0.0438(8) Uani 1 1 d . . . . .
H37A H 0.6008 0.5335 0.3818 0.066 Uiso 1 1 calc R U . . .
H37B H 0.6659 0.4509 0.3970 0.066 Uiso 1 1 calc R U . . .
H37C H 0.5812 0.4876 0.4486 0.066 Uiso 1 1 calc R U . . .
C38 C 0.3395(3) 0.50762(19) 0.39916(14) 0.0451(8) Uani 1 1 d . . . . .
H38A H 0.3451 0.5553 0.3729 0.068 Uiso 1 1 calc R U . . .
H38B H 0.3361 0.5142 0.4418 0.068 Uiso 1 1 calc R U . . .
H38C H 0.2587 0.4861 0.3909 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5217(3) 0.43678(18) 0.12353(14) 0.0416(8) Uani 1 1 d . . . . .
C40 C 0.4875(5) 0.3622(2) 0.11140(17) 0.0802(15) Uani 1 1 d . . . . .
H40A H 0.3955 0.3542 0.1262 0.120 Uiso 1 1 calc R U . . .
H40B H 0.5489 0.3235 0.1326 0.120 Uiso 1 1 calc R U . . .
H40C H 0.4961 0.3613 0.0676 0.120 Uiso 1 1 calc R U . . .
C41 C 0.6670(3) 0.4462(2) 0.10273(16) 0.0553(10) Uani 1 1 d . . . . .
H41A H 0.6802 0.4404 0.0600 0.083 Uiso 1 1 calc R U . . .
H41B H 0.7253 0.4091 0.1275 0.083 Uiso 1 1 calc R U . . .
H41C H 0.6889 0.4952 0.1073 0.083 Uiso 1 1 calc R U . . .
C42 C 0.4297(3) 0.4957(2) 0.08703(14) 0.0567(10) Uani 1 1 d . . . . .
H42A H 0.3373 0.4913 0.1029 0.085 Uiso 1 1 calc R U . . .
H42B H 0.4365 0.4895 0.0443 0.085 Uiso 1 1 calc R U . . .
H42C H 0.4562 0.5442 0.0905 0.085 Uiso 1 1 calc R U . . .
C43 C 0.8719(3) 0.55968(15) 0.20667(13) 0.0306(6) Uani 1 1 d . . . . .
C44 C 0.8603(3) 0.60473(15) 0.15014(13) 0.0321(6) Uani 1 1 d . . . . .
C45 C 0.9511(3) 0.59663(17) 0.10122(14) 0.0376(7) Uani 1 1 d . . . . .
C46 C 1.0529(3) 0.5407(2) 0.11372(17) 0.0518(9) Uani 1 1 d . . . . .
H46 H 1.1194 0.5338 0.0827 0.062 Uiso 1 1 calc R U . . .
C47 C 1.0618(3) 0.4948(2) 0.16905(17) 0.0557(10) Uani 1 1 d . . . . .
H47 H 1.1335 0.4575 0.1742 0.067 Uiso 1 1 calc R U . . .
C48 C 0.9699(3) 0.50081(17) 0.21794(15) 0.0393(7) Uani 1 1 d . . . . .
C49 C 0.9370(3) 0.6433(2) 0.03813(15) 0.0452(8) Uani 1 1 d . . . . .
C50 C 1.0520(4) 0.6256(2) -0.00632(16) 0.0628(11) Uani 1 1 d . . . . .
H50A H 1.1369 0.6331 0.0100 0.094 Uiso 1 1 calc R U . . .
H50B H 1.0404 0.6580 -0.0454 0.094 Uiso 1 1 calc R U . . .
H50C H 1.0525 0.5745 -0.0121 0.094 Uiso 1 1 calc R U . . .
C51 C 0.9330(4) 0.72495(19) 0.04163(15) 0.0541(9) Uani 1 1 d . . . . .
H51A H 0.8529 0.7393 0.0655 0.081 Uiso 1 1 calc R U . . .
H51B H 0.9306 0.7535 0.0005 0.081 Uiso 1 1 calc R U . . .
H51C H 1.0128 0.7344 0.0611 0.081 Uiso 1 1 calc R U . . .
C52 C 0.8065(4) 0.6271(2) 0.01233(15) 0.0573(10) Uani 1 1 d . . . . .
H52A H 0.8119 0.5754 0.0075 0.086 Uiso 1 1 calc R U . . .
H52B H 0.7936 0.6582 -0.0272 0.086 Uiso 1 1 calc R U . . .
H52C H 0.7310 0.6373 0.0403 0.086 Uiso 1 1 calc R U . . .
C53 C 0.9668(3) 0.44293(16) 0.27546(15) 0.0416(8) Uani 1 1 d . . . . .
C54 C 0.9688(4) 0.47596(19) 0.33349(16) 0.0619(11) Uani 1 1 d . . . . .
H54A H 1.0553 0.4956 0.3353 0.093 Uiso 1 1 calc R U . . .
H54B H 0.9554 0.4379 0.3689 0.093 Uiso 1 1 calc R U . . .
H54C H 0.8972 0.5156 0.3335 0.093 Uiso 1 1 calc R U . . .
C55 C 0.8380(3) 0.40473(17) 0.27814(16) 0.0464(8) Uani 1 1 d . . . . .
H55A H 0.7608 0.4410 0.2792 0.070 Uiso 1 1 calc R U . . .
H55B H 0.8346 0.3675 0.3148 0.070 Uiso 1 1 calc R U . . .
H55C H 0.8359 0.3813 0.2422 0.070 Uiso 1 1 calc R U . . .
C56 C 1.0848(4) 0.3838(2) 0.2758(2) 0.0871(16) Uani 1 1 d . . . . .
H56A H 1.0817 0.3589 0.2407 0.131 Uiso 1 1 calc R U . . .
H56B H 1.0789 0.3479 0.3133 0.131 Uiso 1 1 calc R U . . .
H56C H 1.1691 0.4068 0.2737 0.131 Uiso 1 1 calc R U . . .
C57 C 0.5590(3) 0.85737(17) 0.11466(14) 0.0402(7) Uani 1 1 d . . . . .
H57 H 0.6218 0.8932 0.1100 0.048 Uiso 1 1 calc R U . . .
C58 C 0.5543(3) 0.81616(17) 0.06832(14) 0.0429(8) Uani 1 1 d . . . . .
H58 H 0.6131 0.8245 0.0334 0.052 Uiso 1 1 calc R U . . .
C59 C 0.4659(3) 0.76391(17) 0.07262(14) 0.0404(7) Uani 1 1 d . . . . .
C60 C 0.3833(3) 0.75226(15) 0.12628(13) 0.0327(7) Uani 1 1 d . . . . .
C61 C 0.3937(3) 0.79658(14) 0.17134(13) 0.0299(6) Uani 1 1 d . . . . .
C62 C 0.3145(3) 0.78390(14) 0.22687(12) 0.0280(6) Uani 1 1 d . . . . .
C63 C 0.2308(3) 0.72552(15) 0.23761(13) 0.0331(7) Uani 1 1 d . . . . .
C64 C 0.1575(3) 0.71289(16) 0.29393(14) 0.0375(7) Uani 1 1 d . . . . .
C65 C 0.1694(3) 0.75886(17) 0.33395(14) 0.0431(8) Uani 1 1 d . . . . .
H65 H 0.1213 0.7521 0.3721 0.052 Uiso 1 1 calc R U . . .
C66 C 0.2526(3) 0.81645(17) 0.31920(14) 0.0407(8) Uani 1 1 d . . . . .
H66 H 0.2579 0.8481 0.3480 0.049 Uiso 1 1 calc R U . . .
C67 C 0.2928(3) 0.69555(16) 0.13807(15) 0.0409(8) Uani 1 1 d . . . . .
H67 H 0.2827 0.6668 0.1076 0.049 Uiso 1 1 calc R U . . .
C68 C 0.2225(3) 0.68239(16) 0.19090(15) 0.0394(8) Uani 1 1 d . . . . .
H68 H 0.1657 0.6435 0.1976 0.047 Uiso 1 1 calc R U . . .
C69 C 0.4580(4) 0.72007(19) 0.02244(15) 0.0529(9) Uani 1 1 d . . . . .
H69A H 0.5171 0.7387 -0.0120 0.079 Uiso 1 1 calc R U . . .
H69B H 0.3658 0.7246 0.0095 0.079 Uiso 1 1 calc R U . . .
H69C H 0.4858 0.6684 0.0372 0.079 Uiso 1 1 calc R U . . .
C70 C 0.0708(4) 0.64998(18) 0.30889(16) 0.0534(10) Uani 1 1 d . . . . .
H70A H 0.0253 0.6510 0.3488 0.080 Uiso 1 1 calc R U . . .
H70B H 0.1264 0.6036 0.3096 0.080 Uiso 1 1 calc R U . . .
H70C H 0.0042 0.6543 0.2780 0.080 Uiso 1 1 calc R U . . .
C71 C 0.5109(3) 0.69132(17) 0.36833(14) 0.0412(8) Uani 1 1 d . . . . .
H71 H 0.4603 0.6523 0.3631 0.049 Uiso 1 1 calc R U . . .
C72 C 0.4803(3) 0.72417(17) 0.41969(14) 0.0430(8) Uani 1 1 d . . . . .
H72 H 0.4116 0.7071 0.4482 0.052 Uiso 1 1 calc R U . . .
C73 C 0.5492(3) 0.78090(16) 0.42904(14) 0.0410(8) Uani 1 1 d . . . . .
C74 C 0.6490(3) 0.80479(15) 0.38443(14) 0.0384(7) Uani 1 1 d . . . . .
C75 C 0.6735(3) 0.76786(15) 0.33384(13) 0.0333(7) Uani 1 1 d . . . . .
C76 C 0.7729(3) 0.79178(15) 0.28690(14) 0.0347(7) Uani 1 1 d . . . . .
C77 C 0.8433(3) 0.85310(16) 0.29145(15) 0.0396(8) Uani 1 1 d . . . . .
C78 C 0.9354(3) 0.87779(16) 0.24375(16) 0.0442(8) Uani 1 1 d . . . . .
C79 C 0.9537(3) 0.83880(17) 0.19671(16) 0.0464(8) Uani 1 1 d . . . . .
H79 H 1.0158 0.8531 0.1641 0.056 Uiso 1 1 calc R U . . .
C80 C 0.8817(3) 0.77816(17) 0.19646(16) 0.0447(8) Uani 1 1 d . . . . .
H80 H 0.8983 0.7521 0.1633 0.054 Uiso 1 1 calc R U . . .
C81 C 0.7242(4) 0.86554(17) 0.38731(16) 0.0471(9) Uani 1 1 d . . . . .
H81 H 0.7090 0.8906 0.4211 0.057 Uiso 1 1 calc R U . . .
C82 C 0.8157(4) 0.88818(17) 0.34367(17) 0.0485(9) Uani 1 1 d . . . . .
H82 H 0.8636 0.9287 0.3475 0.058 Uiso 1 1 calc R U . . .
C83 C 0.5211(4) 0.81570(18) 0.48532(15) 0.0523(9) Uani 1 1 d . . . . .
H83A H 0.4459 0.7938 0.5093 0.078 Uiso 1 1 calc R U . . .
H83B H 0.4988 0.8685 0.4735 0.078 Uiso 1 1 calc R U . . .
H83C H 0.6005 0.8074 0.5097 0.078 Uiso 1 1 calc R U . . .
C84 C 1.0096(4) 0.94519(18) 0.24360(18) 0.0585(10) Uani 1 1 d . . . . .
H84A H 1.0806 0.9477 0.2115 0.088 Uiso 1 1 calc R U . . .
H84B H 1.0490 0.9422 0.2830 0.088 Uiso 1 1 calc R U . . .
H84C H 0.9472 0.9892 0.2362 0.088 Uiso 1 1 calc R U . . .
C1S C 1.1678(6) 0.3883(4) 0.5512(3) 0.0798(18) Uani 0.730(4) 1 d D U P A 1
H1SA H 1.2563 0.3709 0.5360 0.120 Uiso 0.730(4) 1 calc R U P A 1
H1SB H 1.1610 0.3748 0.5955 0.120 Uiso 0.730(4) 1 calc R U P A 1
H1SC H 1.1547 0.4418 0.5400 0.120 Uiso 0.730(4) 1 calc R U P A 1
C2S C 1.0620(3) 0.3537(2) 0.52368(17) 0.0572(12) Uani 0.730(4) 1 d DG U P A 1
C3S C 0.9349(4) 0.39032(18) 0.52285(17) 0.0688(15) Uani 0.730(4) 1 d G U P A 1
H3S H 0.9187 0.4344 0.5393 0.083 Uiso 0.730(4) 1 calc R U P A 1
C4S C 0.8316(3) 0.3624(2) 0.49789(18) 0.0755(16) Uani 0.730(4) 1 d G U P A 1
H4S H 0.7447 0.3875 0.4973 0.091 Uiso 0.730(4) 1 calc R U P A 1
C5S C 0.8553(4) 0.2980(2) 0.47376(19) 0.0699(15) Uani 0.730(4) 1 d G U P A 1
H5S H 0.7847 0.2789 0.4567 0.084 Uiso 0.730(4) 1 calc R U P A 1
C6S C 0.9824(5) 0.2614(2) 0.4746(2) 0.0978(18) Uani 0.730(4) 1 d G U P A 1
H6S H 0.9986 0.2173 0.4581 0.117 Uiso 0.730(4) 1 calc R U P A 1
C7S C 1.0857(3) 0.2892(2) 0.4996(2) 0.0859(18) Uani 0.730(4) 1 d G U P A 1
H7S H 1.1726 0.2642 0.5001 0.103 Uiso 0.730(4) 1 calc R U P A 1
C1A C 0.8920(16) 0.2500(9) 0.4772(9) 0.077(3) Uani 0.270(4) 1 d D U P A 2
H1AA H 0.9291 0.2017 0.4968 0.115 Uiso 0.270(4) 1 calc R U P A 2
H1AB H 0.9034 0.2536 0.4330 0.115 Uiso 0.270(4) 1 calc R U P A 2
H1AC H 0.7966 0.2566 0.4888 0.115 Uiso 0.270(4) 1 calc R U P A 2
C2A C 0.9632(11) 0.3082(5) 0.4972(6) 0.076(2) Uani 0.270(4) 1 d DG U P A 2
C3A C 0.9012(8) 0.3784(6) 0.4964(5) 0.061(2) Uani 0.270(4) 1 d G U P A 2
H3A H 0.8130 0.3899 0.4827 0.073 Uiso 0.270(4) 1 calc R U P A 2
C4A C 0.9681(10) 0.4318(4) 0.5158(5) 0.074(3) Uani 0.270(4) 1 d G U P A 2
H4A H 0.9256 0.4798 0.5153 0.088 Uiso 0.270(4) 1 calc R U P A 2
C5A C 1.0970(10) 0.4149(5) 0.5360(5) 0.065(3) Uani 0.270(4) 1 d G U P A 2
H5A H 1.1427 0.4514 0.5492 0.078 Uiso 0.270(4) 1 calc R U P A 2
C6A C 1.1591(8) 0.3447(6) 0.5367(6) 0.077(3) Uani 0.270(4) 1 d G U P A 2
H6A H 1.2472 0.3332 0.5505 0.093 Uiso 0.270(4) 1 calc R U P A 2
C7A C 1.0922(11) 0.2913(5) 0.5173(6) 0.071(2) Uani 0.270(4) 1 d G U P A 2
H7A H 1.1346 0.2433 0.5179 0.086 Uiso 0.270(4) 1 calc R U P A 2


_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
Te1 O1 1.9432(18) . ?
Te1 O2 2.0456(18) . ?
Te1 O3 1.9755(17) . ?
Te1 O4 2.0491(18) . ?
Te1 N1 2.827(2) . ?
Te1 N2 2.856(2) . ?
Te2 O5 1.9709(18) . ?
Te2 O6 2.0320(18) . ?
Te2 O7 1.9507(18) . ?
Te2 O8 2.0348(19) . ?
Te2 N3 2.897(2) . ?
Te2 N4 2.927(2) . ?
O1 C1 1.392(3) . ?
O2 C2 1.376(3) . ?
O3 C15 1.382(3) . ?
O4 C16 1.368(3) . ?
O5 C29 1.386(3) . ?
O6 C30 1.371(3) . ?
O7 C43 1.385(3) . ?
O8 C44 1.367(3) . ?
N1 C57 1.321(4) . ?
N1 C61 1.361(3) . ?
N2 C62 1.357(3) . ?
N2 C66 1.312(4) . ?
N3 C71 1.308(4) . ?
N3 C75 1.363(3) . ?
N4 C76 1.358(4) . ?
N4 C80 1.323(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.389(4) . ?
C3 C7 1.533(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 C11 1.535(4) . ?
C7 C8 1.536(4) . ?
C7 C9 1.535(4) . ?
C7 C10 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.539(4) . ?
C11 C13 1.546(4) . ?
C11 C14 1.531(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(4) . ?
C15 C20 1.387(4) . ?
C16 C17 1.408(4) . ?
C17 C18 1.398(4) . ?
C17 C21 1.537(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C20 C25 1.536(4) . ?
C21 C22 1.541(4) . ?
C21 C23 1.523(4) . ?
C21 C24 1.543(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.541(4) . ?
C25 C27 1.541(4) . ?
C25 C28 1.531(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.393(4) . ?
C29 C34 1.392(4) . ?
C30 C31 1.396(4) . ?
C31 C32 1.390(4) . ?
C31 C35 1.536(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(4) . ?
C34 C39 1.532(4) . ?
C35 C36 1.532(4) . ?
C35 C37 1.532(4) . ?
C35 C38 1.516(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.529(4) . ?
C39 C41 1.523(4) . ?
C39 C42 1.523(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.397(4) . ?
C43 C48 1.402(4) . ?
C44 C45 1.400(4) . ?
C45 C46 1.393(5) . ?
C45 C49 1.532(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.400(5) . ?
C48 C53 1.531(4) . ?
C49 C50 1.527(4) . ?
C49 C51 1.529(5) . ?
C49 C52 1.541(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.529(5) . ?
C53 C55 1.528(4) . ?
C53 C56 1.540(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.394(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(4) . ?
C59 C60 1.414(4) . ?
C59 C69 1.504(4) . ?
C60 C61 1.420(4) . ?
C60 C67 1.437(4) . ?
C61 C62 1.431(4) . ?
C62 C63 1.415(4) . ?
C63 C64 1.415(4) . ?
C63 C68 1.431(4) . ?
C64 C65 1.355(4) . ?
C64 C70 1.504(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.403(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.337(4) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C72 1.395(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.366(4) . ?
C73 C74 1.418(4) . ?
C73 C83 1.510(4) . ?
C74 C75 1.417(4) . ?
C74 C81 1.429(4) . ?
C75 C76 1.448(4) . ?
C76 C77 1.417(4) . ?
C77 C78 1.414(5) . ?
C77 C82 1.432(5) . ?
C78 C79 1.369(5) . ?
C78 C84 1.516(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.396(4) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.341(5) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.507(6) . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C6S C7S 1.3900 . ?
C7S H7S 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.493(10) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?

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
O1 Te1 O2 80.73(7) . . ?
O1 Te1 O3 93.09(7) . . ?
O1 Te1 O4 84.64(7) . . ?
O1 Te1 N1 83.99(7) . . ?
O1 Te1 N2 85.71(7) . . ?
O2 Te1 O4 153.30(7) . . ?
O2 Te1 N1 127.57(7) . . ?
O2 Te1 N2 72.05(7) . . ?
O3 Te1 O2 79.53(7) . . ?
O3 Te1 O4 79.09(7) . . ?
O3 Te1 N1 151.41(7) . . ?
O3 Te1 N2 151.39(7) . . ?
O4 Te1 N1 72.32(7) . . ?
O4 Te1 N2 129.06(7) . . ?
N1 Te1 N2 56.96(7) . . ?
O5 Te2 O6 79.25(7) . . ?
O5 Te2 O8 82.59(7) . . ?
O5 Te2 N3 148.44(7) . . ?
O5 Te2 N4 155.98(7) . . ?
O6 Te2 O8 154.87(8) . . ?
O6 Te2 N3 70.33(7) . . ?
O6 Te2 N4 123.58(7) . . ?
O7 Te2 O5 92.90(8) . . ?
O7 Te2 O6 82.98(7) . . ?
O7 Te2 O8 80.73(7) . . ?
O7 Te2 N3 91.58(7) . . ?
O7 Te2 N4 83.64(7) . . ?
O8 Te2 N3 128.94(7) . . ?
O8 Te2 N4 73.39(7) . . ?
N3 Te2 N4 55.57(7) . . ?
C1 O1 Te1 113.03(15) . . ?
C2 O2 Te1 111.02(15) . . ?
C15 O3 Te1 115.13(15) . . ?
C16 O4 Te1 113.04(16) . . ?
C29 O5 Te2 113.89(15) . . ?
C30 O6 Te2 112.14(15) . . ?
C43 O7 Te2 113.77(16) . . ?
C44 O8 Te2 112.03(16) . . ?
C57 N1 Te1 118.77(18) . . ?
C57 N1 C61 117.4(2) . . ?
C61 N1 Te1 123.70(18) . . ?
C62 N2 Te1 122.92(18) . . ?
C66 N2 Te1 118.97(18) . . ?
C66 N2 C62 117.6(2) . . ?
C71 N3 Te2 117.63(19) . . ?
C71 N3 C75 117.3(3) . . ?
C75 N3 Te2 124.58(19) . . ?
C76 N4 Te2 123.78(19) . . ?
C80 N4 Te2 119.2(2) . . ?
C80 N4 C76 116.6(3) . . ?
O1 C1 C2 115.9(2) . . ?
O1 C1 C6 121.3(2) . . ?
C6 C1 C2 122.7(3) . . ?
O2 C2 C1 114.9(2) . . ?
O2 C2 C3 123.3(2) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C7 122.2(3) . . ?
C4 C3 C2 114.9(3) . . ?
C4 C3 C7 122.8(3) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.4(3) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C11 122.1(3) . . ?
C5 C6 C1 115.0(3) . . ?
C5 C6 C11 122.9(3) . . ?
C3 C7 C8 111.5(3) . . ?
C3 C7 C9 111.0(2) . . ?
C3 C7 C10 109.7(2) . . ?
C9 C7 C8 108.3(3) . . ?
C10 C7 C8 107.0(2) . . ?
C10 C7 C9 109.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 110.8(2) . . ?
C6 C11 C13 108.9(2) . . ?
C12 C11 C13 110.1(3) . . ?
C14 C11 C6 111.7(3) . . ?
C14 C11 C12 108.0(3) . . ?
C14 C11 C13 107.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 115.1(2) . . ?
O3 C15 C20 121.4(2) . . ?
C20 C15 C16 123.5(2) . . ?
O4 C16 C15 115.0(2) . . ?
O4 C16 C17 123.7(2) . . ?
C15 C16 C17 121.3(2) . . ?
C16 C17 C21 121.8(3) . . ?
C18 C17 C16 114.6(3) . . ?
C18 C17 C21 123.6(3) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.5(3) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C19 115.0(3) . . ?
C15 C20 C25 121.9(2) . . ?
C19 C20 C25 123.1(2) . . ?
C17 C21 C22 109.2(2) . . ?
C17 C21 C24 111.9(3) . . ?
C22 C21 C24 107.0(3) . . ?
C23 C21 C17 110.2(2) . . ?
C23 C21 C22 111.2(3) . . ?
C23 C21 C24 107.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 108.8(2) . . ?
C20 C25 C27 111.1(3) . . ?
C27 C25 C26 110.0(3) . . ?
C28 C25 C20 111.7(3) . . ?
C28 C25 C26 107.7(3) . . ?
C28 C25 C27 107.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 C30 115.0(2) . . ?
O5 C29 C34 122.3(2) . . ?
C34 C29 C30 122.6(2) . . ?
O6 C30 C29 114.7(2) . . ?
O6 C30 C31 123.5(2) . . ?
C29 C30 C31 121.9(2) . . ?
C30 C31 C35 122.1(2) . . ?
C32 C31 C30 115.3(2) . . ?
C32 C31 C35 122.6(2) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.7(3) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(3) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 C33 115.2(3) . . ?
C29 C34 C39 122.1(3) . . ?
C33 C34 C39 122.7(3) . . ?
C36 C35 C31 110.9(3) . . ?
C36 C35 C37 107.4(3) . . ?
C37 C35 C31 109.8(2) . . ?
C38 C35 C31 109.0(2) . . ?
C38 C35 C36 108.8(3) . . ?
C38 C35 C37 111.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C34 111.4(3) . . ?
C41 C39 C34 109.5(3) . . ?
C41 C39 C40 108.2(3) . . ?
C42 C39 C34 109.6(3) . . ?
C42 C39 C40 107.9(3) . . ?
C42 C39 C41 110.3(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 C44 115.7(3) . . ?
O7 C43 C48 121.2(3) . . ?
C44 C43 C48 123.0(3) . . ?
O8 C44 C43 115.3(3) . . ?
O8 C44 C45 122.7(3) . . ?
C43 C44 C45 122.1(3) . . ?
C44 C45 C49 122.9(3) . . ?
C46 C45 C44 114.7(3) . . ?
C46 C45 C49 122.4(3) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 C45 123.2(3) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 H47 118.5 . . ?
C46 C47 C48 122.9(3) . . ?
C48 C47 H47 118.5 . . ?
C43 C48 C53 122.9(3) . . ?
C47 C48 C43 114.0(3) . . ?
C47 C48 C53 122.7(3) . . ?
C45 C49 C52 108.4(3) . . ?
C50 C49 C45 112.4(3) . . ?
C50 C49 C51 107.6(3) . . ?
C50 C49 C52 107.8(3) . . ?
C51 C49 C45 110.9(3) . . ?
C51 C49 C52 109.7(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 C56 112.2(3) . . ?
C54 C53 C48 112.7(3) . . ?
C54 C53 C56 107.8(3) . . ?
C55 C53 C48 108.6(3) . . ?
C55 C53 C54 107.8(3) . . ?
C55 C53 C56 107.7(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57 118.1 . . ?
N1 C57 C58 123.8(3) . . ?
C58 C57 H57 118.1 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 117.4(3) . . ?
C58 C59 C69 121.1(3) . . ?
C60 C59 C69 121.5(3) . . ?
C59 C60 C61 118.7(3) . . ?
C59 C60 C67 122.7(3) . . ?
C61 C60 C67 118.6(3) . . ?
N1 C61 C60 122.1(3) . . ?
N1 C61 C62 118.3(2) . . ?
C60 C61 C62 119.5(2) . . ?
N2 C62 C61 117.8(2) . . ?
N2 C62 C63 122.3(3) . . ?
C63 C62 C61 120.0(3) . . ?
C62 C63 C64 118.5(3) . . ?
C62 C63 C68 118.7(3) . . ?
C64 C63 C68 122.8(3) . . ?
C63 C64 C70 120.9(3) . . ?
C65 C64 C63 117.7(3) . . ?
C65 C64 C70 121.4(3) . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
N2 C66 C65 123.8(3) . . ?
N2 C66 H66 118.1 . . ?
C65 C66 H66 118.1 . . ?
C60 C67 H67 119.2 . . ?
C68 C67 C60 121.5(3) . . ?
C68 C67 H67 119.2 . . ?
C63 C68 H68 119.2 . . ?
C67 C68 C63 121.6(3) . . ?
C67 C68 H68 119.2 . . ?
C59 C69 H69A 109.5 . . ?
C59 C69 H69B 109.5 . . ?
C59 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 H71 117.7 . . ?
N3 C71 C72 124.6(3) . . ?
C72 C71 H71 117.7 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 119.9(3) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 117.4(3) . . ?
C72 C73 C83 121.0(3) . . ?
C74 C73 C83 121.6(3) . . ?
C73 C74 C81 123.1(3) . . ?
C75 C74 C73 118.6(3) . . ?
C75 C74 C81 118.3(3) . . ?
N3 C75 C74 122.1(3) . . ?
N3 C75 C76 117.9(3) . . ?
C74 C75 C76 120.0(3) . . ?
N4 C76 C75 117.6(2) . . ?
N4 C76 C77 122.9(3) . . ?
C77 C76 C75 119.5(3) . . ?
C76 C77 C82 118.4(3) . . ?
C78 C77 C76 118.7(3) . . ?
C78 C77 C82 123.0(3) . . ?
C77 C78 C84 122.0(3) . . ?
C79 C78 C77 117.1(3) . . ?
C79 C78 C84 120.9(3) . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.4(3) . . ?
C80 C79 H79 119.8 . . ?
N4 C80 C79 124.3(3) . . ?
N4 C80 H80 117.8 . . ?
C79 C80 H80 117.8 . . ?
C74 C81 H81 119.1 . . ?
C82 C81 C74 121.9(3) . . ?
C82 C81 H81 119.1 . . ?
C77 C82 H82 119.0 . . ?
C81 C82 C77 122.0(3) . . ?
C81 C82 H82 119.0 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C3S C2S C1S 116.2(4) . . ?
C3S C2S C7S 120.0 . . ?
C7S C2S C1S 123.8(4) . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C3A C2A C1A 120.6(10) . . ?
C3A C2A C7A 120.0 . . ?
C7A C2A C1A 119.4(10) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?

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
Te1 O1 C1 C2 -16.5(3) . . . . ?
Te1 O1 C1 C6 160.4(2) . . . . ?
Te1 O2 C2 C1 13.6(3) . . . . ?
Te1 O2 C2 C3 -165.6(2) . . . . ?
Te1 O3 C15 C16 -10.6(3) . . . . ?
Te1 O3 C15 C20 167.9(2) . . . . ?
Te1 O4 C16 C15 12.9(3) . . . . ?
Te1 O4 C16 C17 -166.3(2) . . . . ?
Te1 N1 C57 C58 178.0(2) . . . . ?
Te1 N1 C61 C60 -177.6(2) . . . . ?
Te1 N1 C61 C62 -0.2(3) . . . . ?
Te1 N2 C62 C61 -7.4(3) . . . . ?
Te1 N2 C62 C63 172.3(2) . . . . ?
Te1 N2 C66 C65 -171.2(3) . . . . ?
Te2 O5 C29 C30 13.4(3) . . . . ?
Te2 O5 C29 C34 -164.0(2) . . . . ?
Te2 O6 C30 C29 -18.6(3) . . . . ?
Te2 O6 C30 C31 159.8(2) . . . . ?
Te2 O7 C43 C44 12.2(3) . . . . ?
Te2 O7 C43 C48 -164.8(2) . . . . ?
Te2 O8 C44 C43 -10.5(3) . . . . ?
Te2 O8 C44 C45 169.3(2) . . . . ?
Te2 N3 C71 C72 -174.0(3) . . . . ?
Te2 N3 C75 C74 173.0(2) . . . . ?
Te2 N3 C75 C76 -5.8(4) . . . . ?
Te2 N4 C76 C75 7.0(3) . . . . ?
Te2 N4 C76 C77 -171.4(2) . . . . ?
Te2 N4 C80 C79 170.6(2) . . . . ?
O1 C1 C2 O2 1.2(3) . . . . ?
O1 C1 C2 C3 -179.5(2) . . . . ?
O1 C1 C6 C5 178.2(2) . . . . ?
O1 C1 C6 C11 -3.6(4) . . . . ?
O2 C2 C3 C4 179.4(2) . . . . ?
O2 C2 C3 C7 1.6(4) . . . . ?
O3 C15 C16 O4 -1.9(4) . . . . ?
O3 C15 C16 C17 177.3(2) . . . . ?
O3 C15 C20 C19 -177.7(3) . . . . ?
O3 C15 C20 C25 0.0(4) . . . . ?
O4 C16 C17 C18 179.9(3) . . . . ?
O4 C16 C17 C21 0.2(4) . . . . ?
O5 C29 C30 O6 3.9(3) . . . . ?
O5 C29 C30 C31 -174.6(2) . . . . ?
O5 C29 C34 C33 176.6(2) . . . . ?
O5 C29 C34 C39 -2.8(4) . . . . ?
O6 C30 C31 C32 179.0(3) . . . . ?
O6 C30 C31 C35 -1.9(4) . . . . ?
O7 C43 C44 O8 -0.7(3) . . . . ?
O7 C43 C44 C45 179.5(2) . . . . ?
O7 C43 C48 C47 -178.3(3) . . . . ?
O7 C43 C48 C53 8.8(4) . . . . ?
O8 C44 C45 C46 180.0(3) . . . . ?
O8 C44 C45 C49 -2.4(4) . . . . ?
N1 C57 C58 C59 0.0(5) . . . . ?
N1 C61 C62 N2 4.9(4) . . . . ?
N1 C61 C62 C63 -174.8(3) . . . . ?
N2 C62 C63 C64 -2.0(4) . . . . ?
N2 C62 C63 C68 177.3(3) . . . . ?
N3 C71 C72 C73 0.6(5) . . . . ?
N3 C75 C76 N4 -0.9(4) . . . . ?
N3 C75 C76 C77 177.6(3) . . . . ?
N4 C76 C77 C78 1.4(4) . . . . ?
N4 C76 C77 C82 -179.9(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C2 C3 C7 -177.6(2) . . . . ?
C1 C6 C11 C12 62.0(4) . . . . ?
C1 C6 C11 C13 -59.2(4) . . . . ?
C1 C6 C11 C14 -177.5(3) . . . . ?
C2 C1 C6 C5 -5.1(4) . . . . ?
C2 C1 C6 C11 173.1(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C2 C3 C7 C8 178.8(3) . . . . ?
C2 C3 C7 C9 -60.3(4) . . . . ?
C2 C3 C7 C10 60.5(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C3 C7 C8 1.2(4) . . . . ?
C4 C3 C7 C9 122.1(3) . . . . ?
C4 C3 C7 C10 -117.1(3) . . . . ?
C4 C5 C6 C1 3.2(4) . . . . ?
C4 C5 C6 C11 -175.0(3) . . . . ?
C5 C6 C11 C12 -119.9(3) . . . . ?
C5 C6 C11 C13 118.9(3) . . . . ?
C5 C6 C11 C14 0.6(4) . . . . ?
C6 C1 C2 O2 -175.7(2) . . . . ?
C6 C1 C2 C3 3.6(4) . . . . ?
C7 C3 C4 C5 175.6(3) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C15 C16 C17 C21 -179.0(3) . . . . ?
C15 C20 C25 C26 -65.3(4) . . . . ?
C15 C20 C25 C27 55.9(4) . . . . ?
C15 C20 C25 C28 176.0(3) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
C16 C15 C20 C25 178.4(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C21 C22 61.8(4) . . . . ?
C16 C17 C21 C23 -60.7(4) . . . . ?
C16 C17 C21 C24 -179.9(3) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C17 C21 C22 -118.0(3) . . . . ?
C18 C17 C21 C23 119.6(3) . . . . ?
C18 C17 C21 C24 0.3(4) . . . . ?
C18 C19 C20 C15 0.1(5) . . . . ?
C18 C19 C20 C25 -177.6(3) . . . . ?
C19 C20 C25 C26 112.3(3) . . . . ?
C19 C20 C25 C27 -126.5(3) . . . . ?
C19 C20 C25 C28 -6.4(4) . . . . ?
C20 C15 C16 O4 179.7(3) . . . . ?
C20 C15 C16 C17 -1.1(4) . . . . ?
C21 C17 C18 C19 179.7(3) . . . . ?
C29 C30 C31 C32 -2.7(4) . . . . ?
C29 C30 C31 C35 176.5(3) . . . . ?
C29 C34 C39 C40 -176.1(3) . . . . ?
C29 C34 C39 C41 64.3(4) . . . . ?
C29 C34 C39 C42 -56.8(4) . . . . ?
C30 C29 C34 C33 -0.5(4) . . . . ?
C30 C29 C34 C39 180.0(3) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C30 C31 C35 C36 -172.3(3) . . . . ?
C30 C31 C35 C37 -53.8(4) . . . . ?
C30 C31 C35 C38 68.0(3) . . . . ?
C31 C32 C33 C34 1.7(5) . . . . ?
C32 C31 C35 C36 6.8(4) . . . . ?
C32 C31 C35 C37 125.2(3) . . . . ?
C32 C31 C35 C38 -112.9(3) . . . . ?
C32 C33 C34 C29 -1.6(4) . . . . ?
C32 C33 C34 C39 177.8(3) . . . . ?
C33 C34 C39 C40 4.5(5) . . . . ?
C33 C34 C39 C41 -115.2(3) . . . . ?
C33 C34 C39 C42 123.8(3) . . . . ?
C34 C29 C30 O6 -178.7(2) . . . . ?
C34 C29 C30 C31 2.8(4) . . . . ?
C35 C31 C32 C33 -178.6(3) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C43 C44 C45 C49 177.4(3) . . . . ?
C43 C48 C53 C54 -59.2(4) . . . . ?
C43 C48 C53 C55 60.2(4) . . . . ?
C43 C48 C53 C56 179.0(3) . . . . ?
C44 C43 C48 C47 4.9(4) . . . . ?
C44 C43 C48 C53 -168.0(3) . . . . ?
C44 C45 C46 C47 2.3(5) . . . . ?
C44 C45 C49 C50 177.7(3) . . . . ?
C44 C45 C49 C51 57.1(4) . . . . ?
C44 C45 C49 C52 -63.3(4) . . . . ?
C45 C46 C47 C48 -0.7(6) . . . . ?
C46 C45 C49 C50 -4.9(4) . . . . ?
C46 C45 C49 C51 -125.4(3) . . . . ?
C46 C45 C49 C52 114.1(4) . . . . ?
C46 C47 C48 C43 -2.9(5) . . . . ?
C46 C47 C48 C53 170.0(3) . . . . ?
C47 C48 C53 C54 128.5(4) . . . . ?
C47 C48 C53 C55 -112.1(4) . . . . ?
C47 C48 C53 C56 6.7(5) . . . . ?
C48 C43 C44 O8 176.3(2) . . . . ?
C48 C43 C44 C45 -3.6(4) . . . . ?
C49 C45 C46 C47 -175.3(3) . . . . ?
C57 N1 C61 C60 -1.4(4) . . . . ?
C57 N1 C61 C62 176.1(3) . . . . ?
C57 C58 C59 C60 -1.8(5) . . . . ?
C57 C58 C59 C69 178.8(3) . . . . ?
C58 C59 C60 C61 1.9(4) . . . . ?
C58 C59 C60 C67 -175.7(3) . . . . ?
C59 C60 C61 N1 -0.4(4) . . . . ?
C59 C60 C61 C62 -177.8(3) . . . . ?
C59 C60 C67 C68 175.3(3) . . . . ?
C60 C61 C62 N2 -177.6(3) . . . . ?
C60 C61 C62 C63 2.7(4) . . . . ?
C60 C67 C68 C63 1.9(5) . . . . ?
C61 N1 C57 C58 1.6(5) . . . . ?
C61 C60 C67 C68 -2.2(5) . . . . ?
C61 C62 C63 C64 177.7(3) . . . . ?
C61 C62 C63 C68 -3.0(4) . . . . ?
C62 N2 C66 C65 0.5(5) . . . . ?
C62 C63 C64 C65 1.6(4) . . . . ?
C62 C63 C64 C70 -177.7(3) . . . . ?
C62 C63 C68 C67 0.7(5) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
C64 C63 C68 C67 179.9(3) . . . . ?
C64 C65 C66 N2 -0.8(5) . . . . ?
C66 N2 C62 C61 -178.8(3) . . . . ?
C66 N2 C62 C63 0.9(4) . . . . ?
C67 C60 C61 N1 177.3(3) . . . . ?
C67 C60 C61 C62 -0.1(4) . . . . ?
C68 C63 C64 C65 -177.7(3) . . . . ?
C68 C63 C64 C70 3.1(5) . . . . ?
C69 C59 C60 C61 -178.7(3) . . . . ?
C69 C59 C60 C67 3.8(5) . . . . ?
C70 C64 C65 C66 179.0(3) . . . . ?
C71 N3 C75 C74 1.6(4) . . . . ?
C71 N3 C75 C76 -177.2(3) . . . . ?
C71 C72 C73 C74 1.1(5) . . . . ?
C71 C72 C73 C83 -177.9(3) . . . . ?
C72 C73 C74 C75 -1.4(4) . . . . ?
C72 C73 C74 C81 177.2(3) . . . . ?
C73 C74 C75 N3 0.0(4) . . . . ?
C73 C74 C75 C76 178.8(3) . . . . ?
C73 C74 C81 C82 -178.3(3) . . . . ?
C74 C75 C76 N4 -179.7(3) . . . . ?
C74 C75 C76 C77 -1.2(4) . . . . ?
C74 C81 C82 C77 0.2(5) . . . . ?
C75 N3 C71 C72 -1.9(5) . . . . ?
C75 C74 C81 C82 0.3(5) . . . . ?
C75 C76 C77 C78 -177.0(3) . . . . ?
C75 C76 C77 C82 1.7(4) . . . . ?
C76 N4 C80 C79 -1.7(5) . . . . ?
C76 C77 C78 C79 -2.1(4) . . . . ?
C76 C77 C78 C84 176.9(3) . . . . ?
C76 C77 C82 C81 -1.2(5) . . . . ?
C77 C78 C79 C80 1.0(5) . . . . ?
C78 C77 C82 C81 177.4(3) . . . . ?
C78 C79 C80 N4 1.0(5) . . . . ?
C80 N4 C76 C75 178.9(3) . . . . ?
C80 N4 C76 C77 0.5(4) . . . . ?
C81 C74 C75 N3 -178.6(3) . . . . ?
C81 C74 C75 C76 0.2(4) . . . . ?
C82 C77 C78 C79 179.3(3) . . . . ?
C82 C77 C78 C84 -1.7(5) . . . . ?
C83 C73 C74 C75 177.7(3) . . . . ?
C83 C73 C74 C81 -3.8(5) . . . . ?
C84 C78 C79 C80 -178.0(3) . . . . ?
C1S C2S C3S C4S 179.6(4) . . . . ?
C1S C2S C7S C6S -179.5(4) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C2S C7S C6S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C7S 0.0 . . . . ?
C5S C6S C7S C2S 0.0 . . . . ?
C7S C2S C3S C4S 0.0 . . . . ?
C1A C2A C3A C4A 179.2(13) . . . . ?
C1A C2A C7A C6A -179.2(13) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2287467'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H40 O4 Te), 2(C12 H8 N2), C7 H8'
_chemical_formula_sum            'C87 H104 N4 O8 Te2'
_chemical_formula_weight         1588.94
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5866(11)
_cell_length_b                   13.8449(13)
_cell_length_c                   15.3756(15)
_cell_angle_alpha                107.420(4)
_cell_angle_beta                 108.898(3)
_cell_angle_gamma                98.439(4)
_cell_volume                     1958.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9370.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9465
_reflns_number_total             10687
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+0.3128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C2S-C3S \\sim C3S-C4S \\sim C4S-C5S \\sim C5S-C6S \\sim C6S-C7S \\sim C7S-C2S
 with sigma of 0.02
2. Restrained planarity
 C2S, C3S, C4S, C5S, C6S, C7S, C1S
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim C7S \\sim C1S: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) C3S(0.5) H3S(0.5)
 C4S(0.5) H4S(0.5) C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) C7S(0.5) H7S(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C4(H4), C29(H29), C5(H5), C36(H36), C40(H40), C31(H31),
 C30(H30), C39(H39), C38(H38), C37(H37), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S),
  C7S(H7S)
5.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.10335(2) 0.59119(2) 0.63090(2) 0.02062(4) Uani 1 1 d . . . . .
O4 O 0.05296(13) 0.73096(10) 0.65476(9) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.29446(13) 0.67510(9) 0.70516(9) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.18755(13) 0.48068(9) 0.67156(9) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.06310(13) 0.60730(9) 0.74983(9) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.14247(18) 0.67282(14) 0.48555(12) 0.0315(4) Uani 1 1 d . . . . .
N2 N 0.23152(17) 0.49756(13) 0.48844(13) 0.0299(4) Uani 1 1 d . . . . .
C3 C 0.38394(19) 0.47199(14) 0.80301(13) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.0334(2) 0.83643(15) 0.92847(14) 0.0268(4) Uani 1 1 d . . . . .
H19 H 0.0305 0.8610 0.9923 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0231(2) 0.90221(15) 0.87561(14) 0.0275(4) Uani 1 1 d . . . . .
H18 H 0.0120 0.9698 0.9043 0.033 Uiso 1 1 calc R U . . .
C6 C 0.50005(19) 0.69099(14) 0.84275(14) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.37386(19) 0.63121(14) 0.76606(13) 0.0215(4) Uani 1 1 d . . . . .
C15 C 0.05071(18) 0.70552(13) 0.79718(13) 0.0202(3) Uani 1 1 d . . . . .
C16 C 0.04414(18) 0.77212(14) 0.74448(13) 0.0219(4) Uani 1 1 d . . . . .
C20 C 0.04788(19) 0.73538(14) 0.89141(13) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.31508(18) 0.52512(14) 0.74676(13) 0.0214(4) Uani 1 1 d . . . . .
C17 C 0.02827(19) 0.87355(14) 0.78238(14) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.5130(2) 0.53107(16) 0.87745(14) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.5652 0.4979 0.9165 0.034 Uiso 1 1 calc R U . . .
C23 C -0.1041(2) 0.89459(16) 0.62462(15) 0.0354(5) Uani 1 1 d . . . . .
H23A H -0.0964 0.8255 0.5890 0.053 Uiso 1 1 calc R U . . .
H23B H -0.1043 0.9388 0.5853 0.053 Uiso 1 1 calc R U . . .
H23C H -0.1905 0.8862 0.6356 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0613(2) 0.66277(15) 0.94972(14) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.3182(2) 0.35782(15) 0.78630(15) 0.0292(4) Uani 1 1 d . . . . .
C22 C -0.0036(3) 1.05097(16) 0.78031(17) 0.0429(6) Uani 1 1 d . . . . .
H22A H -0.0915 1.0364 0.7887 0.064 Uiso 1 1 calc R U . . .
H22B H -0.0070 1.0965 0.7420 0.064 Uiso 1 1 calc R U . . .
H22C H 0.0726 1.0862 0.8454 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2022(2) 0.63778(18) 0.96896(16) 0.0354(5) Uani 1 1 d . . . . .
H28A H 0.2091 0.6031 0.9057 0.053 Uiso 1 1 calc R U . . .
H28B H 0.2105 0.5911 1.0063 0.053 Uiso 1 1 calc R U . . .
H28C H 0.2768 0.7032 1.0072 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2176(2) 0.64012(16) 0.43079(14) 0.0295(4) Uani 1 1 d . . . . .
C26 C -0.0583(2) 0.56128(16) 0.89048(17) 0.0371(5) Uani 1 1 d . . . . .
H26A H -0.1471 0.5789 0.8785 0.056 Uiso 1 1 calc R U . . .
H26B H -0.0513 0.5150 0.9282 0.056 Uiso 1 1 calc R U . . .
H26C H -0.0525 0.5253 0.8270 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0526(3) 0.71388(18) 1.05013(16) 0.0398(5) Uani 1 1 d . . . . .
H27A H 0.1300 0.7773 1.0904 0.060 Uiso 1 1 calc R U . . .
H27B H 0.0575 0.6642 1.0843 0.060 Uiso 1 1 calc R U . . .
H27C H -0.0353 0.7328 1.0399 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2509(2) 0.69416(19) 0.37298(16) 0.0386(5) Uani 1 1 d . . . . .
C8 C 0.1944(2) 0.35593(17) 0.81756(18) 0.0386(5) Uani 1 1 d . . . . .
H8A H 0.1522 0.2838 0.8083 0.058 Uiso 1 1 calc R U . . .
H8B H 0.1256 0.3816 0.7769 0.058 Uiso 1 1 calc R U . . .
H8C H 0.2262 0.4012 0.8874 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2693(2) 0.28549(15) 0.67727(16) 0.0341(5) Uani 1 1 d . . . . .
H9A H 0.2331 0.2128 0.6696 0.051 Uiso 1 1 calc R U . . .
H9B H 0.3476 0.2901 0.6565 0.051 Uiso 1 1 calc R U . . .
H9C H 0.1961 0.3075 0.6361 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0980(2) 0.75604(19) 0.48138(16) 0.0389(5) Uani 1 1 d . . . . .
H29 H 0.0438 0.7780 0.5182 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5541(2) 0.80964(15) 0.86867(16) 0.0316(4) Uani 1 1 d . . . . .
C34 C 0.26402(19) 0.54766(16) 0.43225(14) 0.0293(4) Uani 1 1 d . . . . .
C10 C 0.4218(3) 0.31305(18) 0.84787(17) 0.0400(5) Uani 1 1 d . . . . .
H10A H 0.4531 0.3559 0.9183 0.060 Uiso 1 1 calc R U . . .
H10B H 0.5018 0.3142 0.8289 0.060 Uiso 1 1 calc R U . . .
H10C H 0.3767 0.2405 0.8356 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5689(2) 0.63659(16) 0.89709(15) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.6570 0.6727 0.9494 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0200(2) 0.94694(15) 0.72496(15) 0.0292(4) Uani 1 1 d . . . . .
C36 C 0.3815(2) 0.42082(17) 0.37599(17) 0.0432(6) Uani 1 1 d . . . . .
H36 H 0.4328 0.3945 0.3381 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6872(2) 0.85875(19) 0.96260(19) 0.0479(6) Uani 1 1 d . . . . .
H12A H 0.7595 0.8257 0.9522 0.072 Uiso 1 1 calc R U . . .
H12B H 0.6691 0.8476 1.0180 0.072 Uiso 1 1 calc R U . . .
H12C H 0.7181 0.9343 0.9777 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1564(2) 0.97280(18) 0.71083(18) 0.0414(5) Uani 1 1 d . . . . .
H24A H 0.2325 1.0111 0.7756 0.062 Uiso 1 1 calc R U . . .
H24B H 0.1488 1.0163 0.6705 0.062 Uiso 1 1 calc R U . . .
H24C H 0.1748 0.9074 0.6774 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3736(2) 0.5702(2) 0.31837(18) 0.0461(6) Uani 1 1 d . . . . .
H40 H 0.4265 0.5470 0.2807 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3407(2) 0.51219(17) 0.37478(16) 0.0359(5) Uani 1 1 d . . . . .
C13 C 0.4445(2) 0.86549(17) 0.88881(19) 0.0458(6) Uani 1 1 d . . . . .
H13A H 0.4816 0.9416 0.9101 0.069 Uiso 1 1 calc R U . . .
H13B H 0.4220 0.8497 0.9410 0.069 Uiso 1 1 calc R U . . .
H13C H 0.3605 0.8405 0.8281 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2027(3) 0.7833(2) 0.37237(18) 0.0458(6) Uani 1 1 d . . . . .
H31 H 0.2237 0.8218 0.3347 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1259(3) 0.8142(2) 0.42585(18) 0.0451(6) Uani 1 1 d . . . . .
H30 H 0.0919 0.8740 0.4257 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3314(3) 0.6566(2) 0.31772(18) 0.0475(6) Uani 1 1 d . . . . .
H39 H 0.3553 0.6937 0.2799 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2728(2) 0.41148(16) 0.48779(17) 0.0361(5) Uani 1 1 d . . . . .
H38 H 0.2508 0.3760 0.5273 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3476(2) 0.36992(17) 0.43150(19) 0.0431(6) Uani 1 1 d . . . . .
H37 H 0.3738 0.3074 0.4324 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5852(3) 0.82893(17) 0.78386(18) 0.0444(6) Uani 1 1 d . . . . .
H14A H 0.6577 0.7960 0.7738 0.067 Uiso 1 1 calc R U . . .
H14B H 0.6168 0.9047 0.8004 0.067 Uiso 1 1 calc R U . . .
H14C H 0.5009 0.7984 0.7231 0.067 Uiso 1 1 calc R U . . .
C1S C 0.5370(12) 0.9634(11) 0.3440(7) 0.111(4) Uani 0.5 1 d . U P A -1
H1SA H 0.6113 0.9284 0.3454 0.167 Uiso 0.5 1 calc R U P A -1
H1SB H 0.5646 1.0319 0.3396 0.167 Uiso 0.5 1 calc R U P A -1
H1SC H 0.4522 0.9198 0.2864 0.167 Uiso 0.5 1 calc R U P A -1
C2S C 0.5108(6) 0.9786(5) 0.4364(6) 0.068(2) Uani 0.5 1 d D U P A -1
C3S C 0.5469(11) 0.9135(6) 0.4855(6) 0.057(2) Uani 0.5 1 d D U P A -1
H3S H 0.5884 0.8610 0.4608 0.069 Uiso 0.5 1 calc R U P A -1
C4S C 0.5233(7) 0.9232(6) 0.5734(5) 0.0648(18) Uani 0.5 1 d D U P A -1
H4S H 0.5513 0.8784 0.6080 0.078 Uiso 0.5 1 calc R U P A -1
C5S C 0.4623(11) 0.9945(10) 0.6070(8) 0.105(4) Uani 0.5 1 d D U P A -1
H5S H 0.4440 0.9998 0.6646 0.126 Uiso 0.5 1 calc R U P A -1
C6S C 0.4250(10) 1.0621(8) 0.5571(10) 0.139(7) Uani 0.5 1 d D U P A -1
H6S H 0.3840 1.1151 0.5817 0.167 Uiso 0.5 1 calc R U P A -1
C7S C 0.4483(11) 1.0512(7) 0.4727(11) 0.092(5) Uani 0.5 1 d D U P A -1
H7S H 0.4198 1.0958 0.4380 0.110 Uiso 0.5 1 calc R U P A -1


_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
Te1 O4 2.0417(13) . ?
Te1 O1 1.9407(12) . ?
Te1 O2 2.0342(13) . ?
Te1 O3 1.9657(12) . ?
O4 C16 1.366(2) . ?
O1 C1 1.391(2) . ?
O2 C2 1.363(2) . ?
O3 C15 1.385(2) . ?
N1 C33 1.363(3) . ?
N1 C29 1.318(3) . ?
N2 C34 1.352(3) . ?
N2 C38 1.327(3) . ?
C3 C2 1.397(3) . ?
C3 C4 1.394(3) . ?
C3 C7 1.538(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C19 C20 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
C6 C1 1.389(3) . ?
C6 C11 1.539(3) . ?
C6 C5 1.393(3) . ?
C1 C2 1.408(2) . ?
C15 C16 1.393(2) . ?
C15 C20 1.394(2) . ?
C16 C17 1.408(2) . ?
C20 C25 1.528(3) . ?
C17 C21 1.527(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.539(3) . ?
C25 C28 1.536(3) . ?
C25 C26 1.540(3) . ?
C25 C27 1.533(3) . ?
C7 C8 1.535(3) . ?
C7 C9 1.537(3) . ?
C7 C10 1.537(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.540(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C32 1.414(3) . ?
C33 C34 1.440(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 C31 1.404(4) . ?
C32 C39 1.433(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.404(3) . ?
C11 C12 1.532(3) . ?
C11 C13 1.547(3) . ?
C11 C14 1.530(3) . ?
C34 C35 1.415(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5 0.9500 . ?
C21 C24 1.536(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.399(3) . ?
C36 C37 1.356(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C35 1.432(3) . ?
C40 C39 1.339(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.358(3) . ?
C30 H30 0.9500 . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.409(3) . ?
C37 H37 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.494(12) . ?
C2S C3S 1.360(10) . ?
C2S C7S 1.364(10) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.425(11) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.326(10) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.402(12) . ?
C6S H6S 0.9500 . ?
C6S C7S 1.367(12) . ?
C7S H7S 0.9500 . ?

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
O1 Te1 O4 86.07(5) . . ?
O1 Te1 O2 81.13(5) . . ?
O1 Te1 O3 93.93(5) . . ?
O2 Te1 O4 155.25(5) . . ?
O3 Te1 O4 79.21(5) . . ?
O3 Te1 O2 80.63(5) . . ?
C16 O4 Te1 113.63(11) . . ?
C1 O1 Te1 113.10(10) . . ?
C2 O2 Te1 111.48(10) . . ?
C15 O3 Te1 115.34(10) . . ?
C29 N1 C33 117.80(18) . . ?
C38 N2 C34 117.74(18) . . ?
C2 C3 C7 121.90(17) . . ?
C4 C3 C2 115.28(17) . . ?
C4 C3 C7 122.77(17) . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.41(17) . . ?
C20 C19 H19 118.8 . . ?
C19 C18 H18 118.6 . . ?
C19 C18 C17 122.78(17) . . ?
C17 C18 H18 118.6 . . ?
C1 C6 C11 121.99(17) . . ?
C1 C6 C5 114.85(17) . . ?
C5 C6 C11 123.07(17) . . ?
O1 C1 C2 115.54(16) . . ?
C6 C1 O1 121.08(16) . . ?
C6 C1 C2 123.34(17) . . ?
O3 C15 C16 115.01(15) . . ?
O3 C15 C20 122.01(15) . . ?
C16 C15 C20 122.97(16) . . ?
O4 C16 C15 114.97(15) . . ?
O4 C16 C17 123.69(16) . . ?
C15 C16 C17 121.34(16) . . ?
C19 C20 C25 122.79(16) . . ?
C15 C20 C19 115.06(16) . . ?
C15 C20 C25 122.15(16) . . ?
O2 C2 C3 123.70(16) . . ?
O2 C2 C1 115.09(16) . . ?
C3 C2 C1 121.21(17) . . ?
C18 C17 C16 115.40(16) . . ?
C18 C17 C21 122.81(17) . . ?
C16 C17 C21 121.78(17) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 122.96(18) . . ?
C5 C4 H4 118.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C20 C25 C28 109.60(16) . . ?
C20 C25 C26 109.14(16) . . ?
C20 C25 C27 111.60(16) . . ?
C28 C25 C26 110.71(17) . . ?
C27 C25 C28 107.94(17) . . ?
C27 C25 C26 107.85(17) . . ?
C8 C7 C3 108.46(16) . . ?
C8 C7 C9 109.71(18) . . ?
C8 C7 C10 108.65(18) . . ?
C9 C7 C3 111.35(16) . . ?
C9 C7 C10 107.06(17) . . ?
C10 C7 C3 111.57(18) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C33 C32 121.9(2) . . ?
N1 C33 C34 118.67(18) . . ?
C32 C33 C34 119.39(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C32 C39 119.4(2) . . ?
C31 C32 C33 117.9(2) . . ?
C31 C32 C39 122.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C29 H29 118.0 . . ?
N1 C29 C30 124.0(2) . . ?
C30 C29 H29 118.0 . . ?
C6 C11 C13 109.44(17) . . ?
C12 C11 C6 111.42(18) . . ?
C12 C11 C13 107.23(19) . . ?
C14 C11 C6 110.22(17) . . ?
C14 C11 C12 108.28(19) . . ?
C14 C11 C13 110.2(2) . . ?
N2 C34 C33 118.34(17) . . ?
N2 C34 C35 122.5(2) . . ?
C35 C34 C33 119.21(19) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 C4 122.28(18) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C17 C21 C23 109.53(16) . . ?
C17 C21 C22 111.56(17) . . ?
C17 C21 C24 109.57(17) . . ?
C23 C21 C22 106.94(17) . . ?
C24 C21 C23 111.10(18) . . ?
C24 C21 C22 108.12(18) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C35 121.2(2) . . ?
C34 C35 C40 119.5(2) . . ?
C36 C35 C34 117.8(2) . . ?
C36 C35 C40 122.7(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(2) . . ?
C31 C30 H30 120.7 . . ?
C32 C39 H39 119.4 . . ?
C40 C39 C32 121.3(2) . . ?
C40 C39 H39 119.4 . . ?
N2 C38 H38 118.3 . . ?
N2 C38 C37 123.4(2) . . ?
C37 C38 H38 118.3 . . ?
C36 C37 C38 118.8(2) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C3S C2S C1S 118.1(9) . . ?
C3S C2S C7S 117.9(9) . . ?
C7S C2S C1S 124.0(9) . . ?
C2S C3S H3S 119.6 . . ?
C2S C3S C4S 120.8(10) . . ?
C4S C3S H3S 119.6 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0(10) . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.2 . . ?
C4S C5S C6S 119.6(11) . . ?
C6S C5S H5S 120.2 . . ?
C5S C6S H6S 120.3 . . ?
C7S C6S C5S 119.4(11) . . ?
C7S C6S H6S 120.3 . . ?
C2S C7S C6S 122.3(10) . . ?
C2S C7S H7S 118.8 . . ?
C6S C7S H7S 118.8 . . ?

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
Te1 O4 C16 C15 -8.92(19) . . . . ?
Te1 O4 C16 C17 171.65(14) . . . . ?
Te1 O1 C1 C6 -162.98(14) . . . . ?
Te1 O1 C1 C2 14.68(19) . . . . ?
Te1 O2 C2 C3 166.11(14) . . . . ?
Te1 O2 C2 C1 -12.79(18) . . . . ?
Te1 O3 C15 C16 10.85(19) . . . . ?
Te1 O3 C15 C20 -167.95(13) . . . . ?
O4 C16 C17 C18 -179.18(17) . . . . ?
O4 C16 C17 C21 -0.2(3) . . . . ?
O1 C1 C2 O2 -0.7(2) . . . . ?
O1 C1 C2 C3 -179.63(15) . . . . ?
O3 C15 C16 O4 -0.9(2) . . . . ?
O3 C15 C16 C17 178.52(16) . . . . ?
O3 C15 C20 C19 -179.32(16) . . . . ?
O3 C15 C20 C25 1.3(3) . . . . ?
N1 C33 C32 C31 -0.7(3) . . . . ?
N1 C33 C32 C39 179.4(2) . . . . ?
N1 C33 C34 N2 -0.3(3) . . . . ?
N1 C33 C34 C35 179.24(18) . . . . ?
N1 C29 C30 C31 0.4(4) . . . . ?
N2 C34 C35 C36 1.0(3) . . . . ?
N2 C34 C35 C40 -178.86(19) . . . . ?
N2 C38 C37 C36 1.0(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C19 C18 C17 C16 0.3(3) . . . . ?
C19 C18 C17 C21 -178.66(19) . . . . ?
C19 C20 C25 C28 -117.9(2) . . . . ?
C19 C20 C25 C26 120.7(2) . . . . ?
C19 C20 C25 C27 1.6(3) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C18 C19 C20 C25 179.16(19) . . . . ?
C18 C17 C21 C23 -121.8(2) . . . . ?
C18 C17 C21 C22 -3.6(3) . . . . ?
C18 C17 C21 C24 116.1(2) . . . . ?
C6 C1 C2 O2 176.89(16) . . . . ?
C6 C1 C2 C3 -2.0(3) . . . . ?
C1 C6 C11 C12 173.87(19) . . . . ?
C1 C6 C11 C13 55.5(3) . . . . ?
C1 C6 C11 C14 -65.9(2) . . . . ?
C1 C6 C5 C4 -1.7(3) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C15 C16 C17 C21 -179.59(17) . . . . ?
C15 C20 C25 C28 61.4(2) . . . . ?
C15 C20 C25 C26 -60.0(2) . . . . ?
C15 C20 C25 C27 -179.07(18) . . . . ?
C16 C15 C20 C19 2.0(3) . . . . ?
C16 C15 C20 C25 -177.39(17) . . . . ?
C16 C17 C21 C23 59.3(2) . . . . ?
C16 C17 C21 C22 177.52(18) . . . . ?
C16 C17 C21 C24 -62.8(2) . . . . ?
C20 C19 C18 C17 -0.9(3) . . . . ?
C20 C15 C16 O4 177.87(16) . . . . ?
C20 C15 C16 C17 -2.7(3) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C7 C8 -67.8(2) . . . . ?
C2 C3 C7 C9 53.0(2) . . . . ?
C2 C3 C7 C10 172.55(17) . . . . ?
C4 C3 C2 O2 -179.35(16) . . . . ?
C4 C3 C2 C1 -0.5(3) . . . . ?
C4 C3 C7 C8 109.5(2) . . . . ?
C4 C3 C7 C9 -129.7(2) . . . . ?
C4 C3 C7 C10 -10.2(3) . . . . ?
C7 C3 C2 O2 -1.9(3) . . . . ?
C7 C3 C2 C1 176.96(16) . . . . ?
C7 C3 C4 C5 -175.62(18) . . . . ?
C33 N1 C29 C30 -1.5(3) . . . . ?
C33 C32 C31 C30 -0.4(3) . . . . ?
C33 C32 C39 C40 1.2(4) . . . . ?
C33 C34 C35 C36 -178.56(18) . . . . ?
C33 C34 C35 C40 1.6(3) . . . . ?
C32 C33 C34 N2 179.69(18) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C32 C31 C30 C29 0.6(4) . . . . ?
C29 N1 C33 C32 1.6(3) . . . . ?
C29 N1 C33 C34 -178.37(19) . . . . ?
C11 C6 C1 O1 4.0(3) . . . . ?
C11 C6 C1 C2 -173.44(17) . . . . ?
C11 C6 C5 C4 174.74(18) . . . . ?
C34 N2 C38 C37 -0.3(3) . . . . ?
C34 C33 C32 C31 179.3(2) . . . . ?
C34 C33 C32 C39 -0.6(3) . . . . ?
C5 C6 C1 O1 -179.45(16) . . . . ?
C5 C6 C1 C2 3.1(3) . . . . ?
C5 C6 C11 C12 -2.4(3) . . . . ?
C5 C6 C11 C13 -120.8(2) . . . . ?
C5 C6 C11 C14 117.9(2) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C35 C40 C39 C32 -0.3(4) . . . . ?
C31 C32 C39 C40 -178.7(2) . . . . ?
C39 C32 C31 C30 179.5(2) . . . . ?
C39 C40 C35 C34 -1.1(3) . . . . ?
C39 C40 C35 C36 179.1(2) . . . . ?
C38 N2 C34 C33 178.86(18) . . . . ?
C38 N2 C34 C35 -0.7(3) . . . . ?
C37 C36 C35 C34 -0.2(3) . . . . ?
C37 C36 C35 C40 179.6(2) . . . . ?
C1S C2S C3S C4S -179.3(7) . . . . ?
C1S C2S C7S C6S 179.4(9) . . . . ?
C2S C3S C4S C5S 1.7(11) . . . . ?
C3S C2S C7S C6S 1.9(14) . . . . ?
C3S C4S C5S C6S -1.8(14) . . . . ?
C4S C5S C6S C7S 2.1(16) . . . . ?
C5S C6S C7S C2S -2.1(16) . . . . ?
C7S C2S C3S C4S -1.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2287466'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H96 N4 O10 Te2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C80.50 H97 Cl N4 O10 Te2'
_chemical_formula_weight         1571.27
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6110(3)
_cell_length_b                   18.3720(7)
_cell_length_c                   18.9824(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.9460(10)
_cell_angle_gamma                90
_cell_volume                     3873.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22103
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5978
_reflns_number_total             7878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.025
_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)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C39(H39), C40(H40)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31), C36(H36),
 C37(H37), C38(H38)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Te1 Te 0.48809(2) 0.43615(2) 0.42413(2) 0.02019(6) Uani 1 1 d . . . . .
O1 O 0.57785(15) 0.43030(11) 0.35253(10) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.60818(15) 0.35706(10) 0.47261(10) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.38375(15) 0.35008(10) 0.39803(10) 0.0251(5) Uani 1 1 d . . . . .
O4 O 0.35777(16) 0.47541(11) 0.33634(11) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.89729(17) 0.65017(13) 0.38514(12) 0.0374(6) Uani 1 1 d . . . . .
N1 N 0.5457(2) 0.59002(14) 0.40442(14) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.7161(2) 0.51105(13) 0.50200(14) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.6684(2) 0.37849(16) 0.36720(15) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.6795(2) 0.33677(16) 0.43027(15) 0.0211(6) Uani 1 1 d . . . . .
C3 C 0.7596(2) 0.27762(16) 0.44753(16) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.8282(2) 0.26696(17) 0.39903(16) 0.0280(7) Uani 1 1 d . . . . .
H4 H 0.882634 0.227111 0.407685 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8210(2) 0.31148(16) 0.33877(16) 0.0272(7) Uani 1 1 d . . . . .
H5 H 0.872118 0.301916 0.308837 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7406(2) 0.37002(16) 0.32091(15) 0.0221(6) Uani 1 1 d . . . . .
C7 C 0.7294(3) 0.42066(17) 0.25508(16) 0.0287(7) Uani 1 1 d . . . . .
C8 C 0.6078(3) 0.4070(2) 0.19670(17) 0.0412(9) Uani 1 1 d . . . . .
H8A H 0.604975 0.356828 0.178807 0.062 Uiso 1 1 calc R U . . .
H8B H 0.598836 0.440764 0.155459 0.062 Uiso 1 1 calc R U . . .
H8C H 0.542185 0.414806 0.218691 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7365(3) 0.50108(16) 0.27895(18) 0.0340(8) Uani 1 1 d . . . . .
H9A H 0.667178 0.512930 0.296363 0.051 Uiso 1 1 calc R U . . .
H9B H 0.735937 0.532222 0.236925 0.051 Uiso 1 1 calc R U . . .
H9C H 0.811028 0.509261 0.318747 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8319(3) 0.4080(2) 0.22045(19) 0.0417(9) Uani 1 1 d . . . . .
H10A H 0.909336 0.417513 0.257207 0.063 Uiso 1 1 calc R U . . .
H10B H 0.822078 0.441007 0.178533 0.063 Uiso 1 1 calc R U . . .
H10C H 0.829576 0.357519 0.203516 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7676(2) 0.22865(16) 0.51399(16) 0.0275(7) Uani 1 1 d . . . . .
C12 C 0.8607(3) 0.16797(18) 0.52084(18) 0.0378(8) Uani 1 1 d . . . . .
H12A H 0.861266 0.136662 0.562735 0.057 Uiso 1 1 calc R U . . .
H12B H 0.940673 0.189510 0.528596 0.057 Uiso 1 1 calc R U . . .
H12C H 0.839806 0.138929 0.475573 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6441(3) 0.19252(18) 0.50473(18) 0.0387(8) Uani 1 1 d . . . . .
H13A H 0.622223 0.163008 0.459773 0.058 Uiso 1 1 calc R U . . .
H13B H 0.582994 0.230268 0.501184 0.058 Uiso 1 1 calc R U . . .
H13C H 0.648542 0.161355 0.547338 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8037(3) 0.27291(17) 0.58572(16) 0.0317(7) Uani 1 1 d . . . . .
H14A H 0.741071 0.308950 0.584860 0.048 Uiso 1 1 calc R U . . .
H14B H 0.880124 0.297885 0.590333 0.048 Uiso 1 1 calc R U . . .
H14C H 0.812946 0.240147 0.627750 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2912(2) 0.35593(17) 0.33290(16) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.2810(2) 0.42306(17) 0.29879(16) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.1948(2) 0.43487(19) 0.22960(16) 0.0318(7) Uani 1 1 d . . . . .
C18 C 0.1224(3) 0.3754(2) 0.20185(18) 0.0384(9) Uani 1 1 d . . . . .
H18 H 0.062987 0.380337 0.155593 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1320(3) 0.30931(19) 0.23773(18) 0.0363(8) Uani 1 1 d . . . . .
H19 H 0.078510 0.271205 0.215401 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2164(2) 0.29632(17) 0.30488(16) 0.0285(7) Uani 1 1 d . . . . .
C21 C 0.1826(3) 0.5092(2) 0.19143(18) 0.0437(9) Uani 1 1 d . . . . .
C22 C 0.0850(3) 0.5066(3) 0.1155(2) 0.0673(13) Uani 1 1 d . . . . .
H22A H 0.008054 0.491257 0.122237 0.101 Uiso 1 1 calc R U . . .
H22B H 0.109294 0.471953 0.083282 0.101 Uiso 1 1 calc R U . . .
H22C H 0.075950 0.555132 0.093020 0.101 Uiso 1 1 calc R U . . .
C23 C 0.1455(3) 0.5660(2) 0.2386(2) 0.0493(10) Uani 1 1 d . . . . .
H23A H 0.062949 0.556387 0.239475 0.074 Uiso 1 1 calc R U . . .
H23B H 0.149726 0.614450 0.217911 0.074 Uiso 1 1 calc R U . . .
H23C H 0.200032 0.563833 0.288857 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3027(3) 0.5302(2) 0.1768(2) 0.0565(11) Uani 1 1 d . . . . .
H24A H 0.295249 0.578742 0.154575 0.085 Uiso 1 1 calc R U . . .
H24B H 0.321265 0.494708 0.143060 0.085 Uiso 1 1 calc R U . . .
H24C H 0.367473 0.530300 0.223339 0.085 Uiso 1 1 calc R U . . .
C25 C 0.2292(3) 0.22340(18) 0.34483(18) 0.0332(8) Uani 1 1 d . . . . .
C26 C 0.1297(3) 0.16976(19) 0.3064(2) 0.0467(9) Uani 1 1 d . . . . .
H26A H 0.050995 0.190738 0.303898 0.070 Uiso 1 1 calc R U . . .
H26B H 0.140484 0.124134 0.334359 0.070 Uiso 1 1 calc R U . . .
H26C H 0.133984 0.160068 0.256496 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3509(3) 0.18887(18) 0.34682(19) 0.0409(9) Uani 1 1 d . . . . .
H27A H 0.351940 0.177890 0.296500 0.061 Uiso 1 1 calc R U . . .
H27B H 0.362060 0.143811 0.375664 0.061 Uiso 1 1 calc R U . . .
H27C H 0.416058 0.222922 0.369580 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2210(3) 0.2339(2) 0.42358(19) 0.0498(10) Uani 1 1 d . . . . .
H28A H 0.289944 0.262656 0.452118 0.075 Uiso 1 1 calc R U . . .
H28B H 0.221774 0.186255 0.446949 0.075 Uiso 1 1 calc R U . . .
H28C H 0.146173 0.259435 0.421882 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4607(3) 0.63073(18) 0.35835(18) 0.0366(8) Uani 1 1 d . . . . .
H29 H 0.379746 0.614138 0.346129 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4830(3) 0.69484(18) 0.32771(19) 0.0400(8) Uani 1 1 d . . . . .
H30 H 0.419261 0.721874 0.295657 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6003(3) 0.71911(18) 0.34455(18) 0.0382(8) Uani 1 1 d . . . . .
H31 H 0.618507 0.763677 0.324741 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6914(3) 0.67781(17) 0.39068(17) 0.0299(7) Uani 1 1 d . . . . .
C33 C 0.6602(2) 0.61343(16) 0.42037(16) 0.0248(7) Uani 1 1 d . . . . .
C34 C 0.7526(2) 0.57078(16) 0.47441(16) 0.0247(7) Uani 1 1 d . . . . .
C35 C 0.8722(2) 0.59553(17) 0.49822(16) 0.0262(7) Uani 1 1 d . . . . .
C36 C 0.9527(3) 0.55797(18) 0.55529(17) 0.0329(8) Uani 1 1 d . . . . .
H36 H 1.033339 0.574506 0.574595 0.039 Uiso 1 1 calc R U . . .
C37 C 0.9146(3) 0.49679(18) 0.58347(17) 0.0323(7) Uani 1 1 d . . . . .
H37 H 0.968389 0.470025 0.622119 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7964(2) 0.47499(17) 0.55440(17) 0.0307(7) Uani 1 1 d . . . . .
H38 H 0.771251 0.431711 0.573002 0.037 Uiso 1 1 calc R U . . .
C39 C 0.9108(3) 0.65856(18) 0.46303(17) 0.0338(8) Uani 1 1 d . . . . .
H39 H 0.982996 0.685962 0.492868 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8189(3) 0.70014(18) 0.40813(17) 0.0353(8) Uani 1 1 d . . . . .
H40 H 0.834867 0.753237 0.404087 0.042 Uiso 1 1 calc R U . . .


_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
Te1 O1 1.9419(18) . ?
Te1 O2 2.0383(18) . ?
Te1 O3 1.9655(18) . ?
Te1 O4 2.0290(18) . ?
Te1 N1 3.424(3) 3_666 ?
Te1 N1 2.954(3) . ?
Te1 N2 2.968(2) . ?
Te1 N2 3.235(2) 3_666 ?
O1 C1 1.385(3) . ?
O2 C2 1.364(3) . ?
O3 C15 1.386(3) . ?
O4 C16 1.363(3) . ?
O5 C39 1.449(4) . ?
O5 C40 1.447(4) . ?
N1 C29 1.340(4) . ?
N1 C33 1.345(3) . ?
N2 C34 1.337(4) . ?
N2 C38 1.326(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.395(4) . ?
C3 C11 1.530(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(4) . ?
C6 C7 1.533(4) . ?
C7 C8 1.540(4) . ?
C7 C9 1.541(4) . ?
C7 C10 1.535(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(4) . ?
C11 C13 1.543(4) . ?
C11 C14 1.536(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.382(4) . ?
C15 C20 1.402(4) . ?
C16 C17 1.417(4) . ?
C17 C18 1.385(4) . ?
C17 C21 1.532(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 C25 1.525(4) . ?
C21 C22 1.553(4) . ?
C21 C23 1.517(5) . ?
C21 C24 1.548(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(4) . ?
C25 C27 1.539(4) . ?
C25 C28 1.537(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.371(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(4) . ?
C32 C33 1.403(4) . ?
C32 C40 1.478(4) . ?
C33 C34 1.475(4) . ?
C34 C35 1.405(4) . ?
C35 C36 1.390(4) . ?
C35 C39 1.470(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(4) . ?
C38 H38 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.470(4) . ?
C40 H40 1.0000 . ?

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
O1 Te1 O2 80.82(8) . . ?
O1 Te1 O3 101.32(8) . . ?
O1 Te1 O4 82.46(8) . . ?
O1 Te1 N1 153.01(7) . 3_666 ?
O1 Te1 N1 77.10(8) . . ?
O1 Te1 N2 77.95(7) . . ?
O1 Te1 N2 158.53(7) . 3_666 ?
O2 Te1 N1 126.10(7) . . ?
O2 Te1 N1 73.94(7) . 3_666 ?
O2 Te1 N2 120.62(7) . 3_666 ?
O2 Te1 N2 73.27(7) . . ?
O3 Te1 O2 80.25(8) . . ?
O3 Te1 O4 79.73(8) . . ?
O3 Te1 N1 83.90(7) . 3_666 ?
O3 Te1 N1 152.08(7) . . ?
O3 Te1 N2 153.30(7) . . ?
O3 Te1 N2 82.80(7) . 3_666 ?
O4 Te1 O2 150.75(8) . . ?
O4 Te1 N1 124.48(7) . 3_666 ?
O4 Te1 N1 72.41(7) . . ?
O4 Te1 N2 77.53(7) . 3_666 ?
O4 Te1 N2 125.99(7) . . ?
N1 Te1 N1 110.35(5) . 3_666 ?
N1 Te1 N2 89.40(6) . 3_666 ?
N1 Te1 N2 54.36(7) . . ?
N2 Te1 N1 85.66(6) . 3_666 ?
N2 Te1 N1 47.83(6) 3_666 3_666 ?
N2 Te1 N2 107.77(5) . 3_666 ?
C1 O1 Te1 115.35(17) . . ?
C2 O2 Te1 112.45(16) . . ?
C15 O3 Te1 115.04(17) . . ?
C16 O4 Te1 113.34(17) . . ?
C40 O5 C39 61.01(19) . . ?
C29 N1 Te1 117.8(2) . . ?
C29 N1 C33 117.4(3) . . ?
C33 N1 Te1 121.52(18) . . ?
C34 N2 Te1 121.61(18) . . ?
C38 N2 Te1 118.18(19) . . ?
C38 N2 C34 118.0(2) . . ?
O1 C1 C2 115.1(2) . . ?
O1 C1 C6 120.8(3) . . ?
C6 C1 C2 124.0(3) . . ?
O2 C2 C1 115.8(2) . . ?
O2 C2 C3 123.3(3) . . ?
C1 C2 C3 120.9(3) . . ?
C2 C3 C11 121.6(3) . . ?
C4 C3 C2 114.9(3) . . ?
C4 C3 C11 123.6(3) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.5(3) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 114.6(3) . . ?
C1 C6 C7 121.6(3) . . ?
C5 C6 C7 123.8(3) . . ?
C6 C7 C8 109.3(2) . . ?
C6 C7 C9 111.0(2) . . ?
C6 C7 C10 111.4(2) . . ?
C8 C7 C9 109.1(3) . . ?
C10 C7 C8 109.3(3) . . ?
C10 C7 C9 106.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C12 111.7(3) . . ?
C3 C11 C13 109.2(2) . . ?
C3 C11 C14 110.8(2) . . ?
C12 C11 C13 107.8(3) . . ?
C12 C11 C14 107.8(2) . . ?
C14 C11 C13 109.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C20 120.7(3) . . ?
C16 C15 O3 115.2(3) . . ?
C16 C15 C20 124.1(3) . . ?
O4 C16 C15 115.6(2) . . ?
O4 C16 C17 123.7(3) . . ?
C15 C16 C17 120.8(3) . . ?
C16 C17 C21 121.2(3) . . ?
C18 C17 C16 114.7(3) . . ?
C18 C17 C21 124.1(3) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.6(3) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.7(3) . . ?
C20 C19 H19 118.7 . . ?
C15 C20 C25 122.5(3) . . ?
C19 C20 C15 114.1(3) . . ?
C19 C20 C25 123.3(3) . . ?
C17 C21 C22 110.8(3) . . ?
C17 C21 C24 110.0(3) . . ?
C23 C21 C17 109.7(3) . . ?
C23 C21 C22 108.2(3) . . ?
C23 C21 C24 111.1(3) . . ?
C24 C21 C22 107.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 112.2(3) . . ?
C20 C25 C27 109.3(3) . . ?
C20 C25 C28 110.4(3) . . ?
C26 C25 C27 107.8(3) . . ?
C26 C25 C28 107.0(3) . . ?
C28 C25 C27 110.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29 117.9 . . ?
N1 C29 C30 124.2(3) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(3) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 118.4(3) . . ?
C31 C32 C40 121.3(3) . . ?
C33 C32 C40 120.2(3) . . ?
N1 C33 C32 122.2(3) . . ?
N1 C33 C34 117.3(3) . . ?
C32 C33 C34 120.4(3) . . ?
N2 C34 C33 117.3(2) . . ?
N2 C34 C35 122.4(3) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C39 120.8(3) . . ?
C36 C35 C34 117.8(3) . . ?
C36 C35 C39 121.3(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.5(3) . . ?
C38 C37 H37 120.7 . . ?
N2 C38 C37 123.7(3) . . ?
N2 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
O5 C39 C35 115.0(3) . . ?
O5 C39 H39 117.1 . . ?
O5 C39 C40 59.42(19) . . ?
C35 C39 H39 117.1 . . ?
C40 C39 C35 118.5(3) . . ?
C40 C39 H39 117.1 . . ?
O5 C40 C32 115.7(3) . . ?
O5 C40 C39 59.57(19) . . ?
O5 C40 H40 116.7 . . ?
C32 C40 H40 116.7 . . ?
C39 C40 C32 119.2(3) . . ?
C39 C40 H40 116.7 . . ?

