# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_E-1
_database_code_depnum_ccdc_archive 'CCDC 2457219'
loop_
_audit_author_name
_audit_author_address
'Rao QinHua'
;FJIR
China
;
_audit_update_record             
;
2025-06-06 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 N3 O Te'
_chemical_formula_weight         465.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.18310(10)
_cell_length_b                   9.89260(10)
_cell_length_c                   21.4152(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5590(10)
_cell_angle_gamma                90
_cell_volume                     1939.30(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      4.1230
_cell_measurement_theta_max      78.8360

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.234
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14279
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.142
_diffrn_reflns_theta_max         79.217
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3983
_reflns_number_gt                3527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.3101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00094(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3983
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Te2 Te 0.46561(2) 0.83876(2) 0.46832(2) 0.05274(10) Uani 1 1 d . . . . .
O14 O 0.7800(3) 0.5676(3) 0.58866(10) 0.0755(7) Uani 1 1 d . . . . .
N9 N 0.4600(3) 0.7403(2) 0.33961(10) 0.0503(5) Uani 1 1 d . . . . .
N11 N 0.6473(3) 0.5873(2) 0.47089(12) 0.0557(6) Uani 1 1 d . . . . .
N12 N 0.7343(3) 0.4824(2) 0.49054(12) 0.0553(6) Uani 1 1 d . . . . .
H12 H 0.748620 0.416956 0.465306 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3635(3) 0.9366(3) 0.39085(12) 0.0463(5) Uani 1 1 d . . . . .
C8 C 0.3819(3) 0.8620(3) 0.33590(13) 0.0480(6) Uani 1 1 d . . . . .
C1 C 0.5096(3) 0.7073(3) 0.39528(13) 0.0475(6) Uani 1 1 d . . . . .
C21 C 0.6338(3) 0.4821(3) 0.36659(12) 0.0477(6) Uani 1 1 d . . . . .
C15 C 0.8947(3) 0.3600(3) 0.56445(13) 0.0495(6) Uani 1 1 d . . . . .
C10 C 0.5984(3) 0.5881(3) 0.41273(13) 0.0487(6) Uani 1 1 d . . . . .
C4 C 0.2835(3) 1.0559(3) 0.38842(13) 0.0547(6) Uani 1 1 d . . . . .
H4 H 0.273821 1.105660 0.424696 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7998(3) 0.4799(3) 0.55074(13) 0.0536(6) Uani 1 1 d . . . . .
C20 C 0.9118(3) 0.3138(3) 0.62580(13) 0.0560(7) Uani 1 1 d . . . . .
H20 H 0.866224 0.358774 0.657015 0.067 Uiso 1 1 calc R U . . .
C26 C 0.5467(4) 0.3692(3) 0.35661(17) 0.0628(8) Uani 1 1 d . . . . .
H26 H 0.459827 0.361679 0.375914 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3153(3) 0.9091(3) 0.27908(13) 0.0558(7) Uani 1 1 d . . . . .
H7 H 0.326240 0.861376 0.242336 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2184(4) 1.1000(3) 0.33174(15) 0.0635(8) Uani 1 1 d . . . . .
H5 H 0.164266 1.179564 0.329880 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2335(4) 1.0259(3) 0.27729(14) 0.0612(7) Uani 1 1 d . . . . .
H6 H 0.187965 1.055552 0.239418 0.073 Uiso 1 1 calc R U . . .
C19 C 0.9964(4) 0.2010(4) 0.64060(15) 0.0638(8) Uani 1 1 d . . . . .
H19 H 1.004305 0.169594 0.681664 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9674(4) 0.2927(4) 0.51956(15) 0.0633(8) Uani 1 1 d . . . . .
H16 H 0.958125 0.322695 0.478283 0.076 Uiso 1 1 calc R U . . .
C18 C 1.0693(4) 0.1339(4) 0.59615(18) 0.0681(9) Uani 1 1 d . . . . .
C24 C 0.7165(5) 0.2766(4) 0.28955(17) 0.0797(11) Uani 1 1 d . . . . .
H24 H 0.744870 0.207154 0.263897 0.096 Uiso 1 1 calc R U . . .
C17 C 1.0534(4) 0.1816(5) 0.53533(17) 0.0763(11) Uani 1 1 d . . . . .
H17 H 1.101491 0.137953 0.504458 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7619(4) 0.4907(4) 0.33742(19) 0.0778(10) Uani 1 1 d . . . . .
H22 H 0.821503 0.566309 0.343738 0.093 Uiso 1 1 calc R U . . .
C25 C 0.5895(5) 0.2666(4) 0.31749(18) 0.0791(10) Uani 1 1 d . . . . .
H25 H 0.530676 0.190733 0.310489 0.095 Uiso 1 1 calc R U . . .
C23 C 0.8024(5) 0.3877(6) 0.2989(2) 0.0923(13) Uani 1 1 d . . . . .
H23 H 0.888791 0.394481 0.279196 0.111 Uiso 1 1 calc R U . . .
C27 C 1.1607(5) 0.0110(5) 0.6137(3) 0.1001(15) Uani 1 1 d . . . . .
H27A H 1.253433 0.038954 0.633344 0.150 Uiso 1 1 calc R U . . .
H27B H 1.175803 -0.040199 0.576654 0.150 Uiso 1 1 calc R U . . .
H27C H 1.111176 -0.044124 0.642218 0.150 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
Te2 C3 2.079(3) . ?
Te2 C1 2.098(3) . ?
O14 C13 1.212(4) . ?
N9 C1 1.284(4) . ?
N9 C8 1.400(4) . ?
N11 C10 1.290(4) . ?
N11 N12 1.356(3) . ?
N12 C13 1.379(4) . ?
N12 H12 0.8600 . ?
C3 C4 1.388(4) . ?
C3 C8 1.411(4) . ?
C8 C7 1.398(4) . ?
C1 C10 1.465(4) . ?
C21 C22 1.378(5) . ?
C21 C26 1.381(4) . ?
C21 C10 1.494(4) . ?
C15 C16 1.384(5) . ?
C15 C20 1.389(4) . ?
C15 C13 1.487(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C20 C19 1.382(5) . ?
C20 H20 0.9300 . ?
C26 C25 1.392(5) . ?
C26 H26 0.9300 . ?
C7 C6 1.377(5) . ?
C7 H7 0.9300 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C19 C18 1.377(6) . ?
C19 H19 0.9300 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9300 . ?
C18 C17 1.382(5) . ?
C18 C27 1.508(5) . ?
C24 C25 1.356(6) . ?
C24 C23 1.358(7) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C3 Te2 C1 78.18(11) . . ?
C1 N9 C8 114.4(2) . . ?
C10 N11 N12 117.1(2) . . ?
N11 N12 C13 120.4(2) . . ?
N11 N12 H12 119.8 . . ?
C13 N12 H12 119.8 . . ?
C4 C3 C8 120.8(2) . . ?
C4 C3 Te2 129.0(2) . . ?
C8 C3 Te2 110.21(19) . . ?
C7 C8 N9 121.5(3) . . ?
C7 C8 C3 118.6(3) . . ?
N9 C8 C3 119.8(2) . . ?
N9 C1 C10 126.2(3) . . ?
N9 C1 Te2 117.4(2) . . ?
C10 C1 Te2 116.42(19) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 C10 119.7(3) . . ?
C26 C21 C10 121.1(3) . . ?
C16 C15 C20 118.3(3) . . ?
C16 C15 C13 123.7(3) . . ?
C20 C15 C13 118.0(3) . . ?
N11 C10 C1 113.3(2) . . ?
N11 C10 C21 123.8(2) . . ?
C1 C10 C21 122.8(2) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
O14 C13 N12 122.4(3) . . ?
O14 C13 C15 123.7(3) . . ?
N12 C13 C15 113.8(3) . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C21 C26 C25 119.7(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C19 C18 C17 117.8(3) . . ?
C19 C18 C27 120.6(4) . . ?
C17 C18 C27 121.7(4) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C10 N11 N12 C13 174.9(3) . . . . ?
C1 N9 C8 C7 -177.1(3) . . . . ?
C1 N9 C8 C3 -0.1(4) . . . . ?
C4 C3 C8 C7 -1.3(4) . . . . ?
Te2 C3 C8 C7 177.3(2) . . . . ?
C4 C3 C8 N9 -178.5(3) . . . . ?
Te2 C3 C8 N9 0.2(3) . . . . ?
C8 N9 C1 C10 -178.1(3) . . . . ?
C8 N9 C1 Te2 -0.1(3) . . . . ?
N12 N11 C10 C1 -178.1(2) . . . . ?
N12 N11 C10 C21 -0.8(4) . . . . ?
N9 C1 C10 N11 172.6(3) . . . . ?
Te2 C1 C10 N11 -5.4(3) . . . . ?
N9 C1 C10 C21 -4.6(5) . . . . ?
Te2 C1 C10 C21 177.3(2) . . . . ?
C22 C21 C10 N11 -83.5(4) . . . . ?
C26 C21 C10 N11 90.8(4) . . . . ?
C22 C21 C10 C1 93.5(4) . . . . ?
C26 C21 C10 C1 -92.2(4) . . . . ?
C8 C3 C4 C5 1.6(4) . . . . ?
Te2 C3 C4 C5 -176.8(2) . . . . ?
N11 N12 C13 O14 2.1(5) . . . . ?
N11 N12 C13 C15 -178.4(3) . . . . ?
C16 C15 C13 O14 -151.6(4) . . . . ?
C20 C15 C13 O14 28.1(5) . . . . ?
C16 C15 C13 N12 29.0(4) . . . . ?
C20 C15 C13 N12 -151.4(3) . . . . ?
C16 C15 C20 C19 -1.7(5) . . . . ?
C13 C15 C20 C19 178.6(3) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
C10 C21 C26 C25 -174.3(3) . . . . ?
N9 C8 C7 C6 177.0(3) . . . . ?
C3 C8 C7 C6 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C8 C7 C6 C5 1.3(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C15 C20 C19 C18 2.0(5) . . . . ?
C20 C15 C16 C17 0.6(5) . . . . ?
C13 C15 C16 C17 -179.7(4) . . . . ?
C20 C19 C18 C17 -1.1(5) . . . . ?
C20 C19 C18 C27 -180.0(4) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C19 C18 C17 C16 0.0(6) . . . . ?
C27 C18 C17 C16 178.8(4) . . . . ?
C26 C21 C22 C23 -0.1(6) . . . . ?
C10 C21 C22 C23 174.4(4) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C21 C26 C25 C24 0.4(6) . . . . ?
C25 C24 C23 C22 0.7(7) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_E-7
_database_code_depnum_ccdc_archive 'CCDC 2457222'
loop_
_audit_author_name
_audit_author_address
'Rao QinHua'
;FJIR
China
;
_audit_update_record             
;
2025-06-06 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H13 N3 O Te, H2 O'
_chemical_formula_sum            'C16 H12 N3 O2 Te'
_chemical_formula_weight         405.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Te'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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                   26.5756(5)
_cell_length_b                   4.74830(10)
_cell_length_c                   12.2406(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.591(2)
_cell_angle_gamma                90
_cell_volume                     1523.04(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4745
_cell_measurement_temperature    99.8(9)
_cell_measurement_theta_max      72.3410
_cell_measurement_theta_min      3.3390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6848
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.503
_diffrn_reflns_theta_min         3.373
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00 -25.00   0.50    0.05    -- -104.50  77.00 150.00   50
  2  ω    -97.00 -60.00   0.50    0.05    -- -104.50  77.00 150.00   74
  3  ω   -100.00 -52.00   0.50    0.05    -- -104.50  77.00 120.00   96
  4  ω    -66.00 -29.00   0.50    0.05    -- -104.50  61.00  60.00   74
  5  ω    -61.00 -29.00   0.50    0.05    -- -104.50  61.00-180.00   64
  6  ω    -67.00 -31.00   0.50    0.05    -- -104.50  61.00 -90.00   72
  7  ω   -144.00 -50.00   0.50    0.05    -- -104.50  82.00 -43.00  188
  8  ω    -87.00 -55.00   0.50    0.05    -- -104.50 -30.00-150.00   64
  9  ω   -174.00 -84.00   0.50    0.05    -- -104.50 -82.00-165.00  180
 10  ω   -159.00-101.00   0.50    0.05    -- -104.50 -30.00-150.00  116
 11  ω    -51.00 -26.00   0.50    0.05    --  -35.79  82.00 -43.00   50
 12  ω     -4.00  22.00   0.50    0.05    --  -35.79  82.00 -43.00   52
 13  ω    -47.00  29.00   0.50    0.05    --   35.79 -19.00 -90.00  152
 14  ω     46.00  75.00   0.50    0.05    --  108.59 -61.00   0.00   58
 15  ω     28.00  53.00   0.50    0.05    --  108.59 -45.00 -30.00   50
 16  ω     28.00  53.00   0.50    0.05    --  108.59 -45.00  30.00   50
 17  ω     28.00  53.00   0.50    0.05    --  108.59 -45.00   0.00   50
 18  ω     52.00 118.00   0.50    0.05    --   35.79 178.00-150.00  132
 19  ω     48.00  73.00   0.50    0.05    --   35.79 178.00-180.00   50
 20  ω     28.00  53.00   0.50    0.05    --  108.59 -45.00-180.00   50
 21  ω     28.00  53.00   0.50    0.05    --  108.59 -45.00-150.00   50
 22  ω     28.00  53.00   0.50    0.05    --  108.59 -45.00-120.00   50
 23  ω     64.00  89.00   0.50    0.05    --  108.59 -82.00-165.00   50
 24  ω     82.00 113.00   0.50    0.05    --   35.79-178.00 150.00   62
 25  ω     31.00  88.00   0.50    0.05    --  108.59-112.00  30.00  114
 26  ω    -31.00  76.00   0.50    0.05    --   35.79 -82.00-165.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0572436000
_diffrn_orient_matrix_UB_12      0.0684684000
_diffrn_orient_matrix_UB_13      0.0316484000
_diffrn_orient_matrix_UB_21      -0.0079923000
_diffrn_orient_matrix_UB_22      0.2729376000
_diffrn_orient_matrix_UB_23      -0.0687518000
_diffrn_orient_matrix_UB_31      -0.0107730000
_diffrn_orient_matrix_UB_32      0.1613863000
_diffrn_orient_matrix_UB_33      0.1028094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2637
_reflns_number_total             2855
_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       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.104
_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)+(0.0435P)²+1.1755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O22-H22A = O22-H22B
 0.87 with sigma of 0.02
 H22A-H22B
 1.55 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 N12(H12), C20(H20), C16(H16), C19(H19), C17(H17), C10(H10), C7(H7), C6(H6),
 C4(H4), C5(H5)
3.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Te9 Te 0.18078(2) 1.15416(4) 0.27198(2) 0.01830(10) Uani 1 1 d . . . . .
O14 O 0.31609(8) 0.4352(5) 0.32880(17) 0.0163(4) Uani 1 1 d . . . . .
O22 O 0.29095(10) 0.5749(5) 0.71494(18) 0.0196(5) Uani 1 1 d D . . . .
H22A H 0.2923(17) 0.728(6) 0.754(3) 0.029 Uiso 1 1 d D U . . .
H22B H 0.2955(17) 0.421(5) 0.753(3) 0.029 Uiso 1 1 d D U . . .
N12 N 0.29027(9) 0.5478(5) 0.4911(2) 0.0134(5) Uani 1 1 d . . . . .
H12 H 0.293295 0.522285 0.563117 0.016 Uiso 1 1 calc R U . . .
N11 N 0.25506(10) 0.7341(6) 0.4359(2) 0.0145(5) Uani 1 1 d . . . . .
N2 N 0.15292(11) 1.1552(5) 0.4935(2) 0.0191(6) Uani 1 1 d . . . . .
C15 C 0.35786(12) 0.2033(6) 0.4902(2) 0.0127(6) Uani 1 1 d . . . . .
C13 C 0.31990(12) 0.4061(6) 0.4301(2) 0.0132(6) Uani 1 1 d . . . . .
C1 C 0.18584(12) 1.0409(7) 0.4401(3) 0.0167(6) Uani 1 1 d . . . . .
C20 C 0.35803(13) 0.1095(6) 0.5979(3) 0.0154(6) Uani 1 1 d . . . . .
H20 H 0.332964 0.177774 0.638212 0.019 Uiso 1 1 calc R U . . .
C8 C 0.12100(13) 1.3800(7) 0.3188(3) 0.0212(7) Uani 1 1 d . . . . .
C18 C 0.43144(12) -0.1870(6) 0.5901(3) 0.0146(6) Uani 1 1 d . . . . .
C16 C 0.39509(12) 0.0971(7) 0.4321(3) 0.0162(6) Uani 1 1 d . . . . .
H16 H 0.395514 0.156130 0.358059 0.019 Uiso 1 1 calc R U . . .
C19 C 0.39414(12) -0.0816(7) 0.6472(3) 0.0168(6) Uani 1 1 d . . . . .
H19 H 0.393554 -0.142054 0.720983 0.020 Uiso 1 1 calc R U . . .
C17 C 0.43107(12) -0.0930(7) 0.4821(3) 0.0173(6) Uani 1 1 d . . . . .
H17 H 0.456201 -0.161239 0.441923 0.021 Uiso 1 1 calc R U . . .
C10 C 0.22378(12) 0.8437(6) 0.4929(3) 0.0153(6) Uani 1 1 d . . . . .
H10 H 0.225466 0.796090 0.568772 0.018 Uiso 1 1 calc R U . . .
C3 C 0.11852(13) 1.3365(6) 0.4309(3) 0.0216(7) Uani 1 1 d . . . . .
C7 C 0.08669(13) 1.5613(8) 0.2542(3) 0.0289(8) Uani 1 1 d . . . . .
H7 H 0.088139 1.588063 0.177888 0.035 Uiso 1 1 calc R U . . .
C21 C 0.46997(12) -0.3990(7) 0.6430(3) 0.0192(7) Uani 1 1 d . . . . .
H21A H 0.471030 -0.398119 0.723383 0.029 Uiso 1 1 calc R U . . .
H21B H 0.503718 -0.350125 0.626353 0.029 Uiso 1 1 calc R U . . .
H21C H 0.460281 -0.586913 0.613665 0.029 Uiso 1 1 calc R U . . .
C6 C 0.05069(14) 1.7008(8) 0.3033(4) 0.0340(10) Uani 1 1 d . . . . .
H6 H 0.027614 1.827019 0.260527 0.041 Uiso 1 1 calc R U . . .
C4 C 0.08076(13) 1.4758(8) 0.4787(3) 0.0270(8) Uani 1 1 d . . . . .
H4 H 0.077996 1.444450 0.554149 0.032 Uiso 1 1 calc R U . . .
C5 C 0.04775(15) 1.6589(7) 0.4145(4) 0.0338(10) Uani 1 1 d . . . . .
H5 H 0.022762 1.757222 0.446808 0.041 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
Te9 C1 2.109(3) . ?
Te9 C8 2.075(4) . ?
O14 C13 1.234(4) . ?
O22 H22A 0.870(18) . ?
O22 H22B 0.865(18) . ?
N12 H12 0.8800 . ?
N12 N11 1.380(4) . ?
N12 C13 1.352(4) . ?
N11 C10 1.282(4) . ?
N2 C1 1.295(4) . ?
N2 C3 1.389(4) . ?
C15 C13 1.497(4) . ?
C15 C20 1.390(4) . ?
C15 C16 1.405(4) . ?
C1 C10 1.447(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(4) . ?
C8 C3 1.401(5) . ?
C8 C7 1.399(5) . ?
C18 C19 1.398(5) . ?
C18 C17 1.393(5) . ?
C18 C21 1.503(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C3 C4 1.408(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 H5 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
C8 Te9 C1 77.87(13) . . ?
H22A O22 H22B 115(3) . . ?
N11 N12 H12 121.4 . . ?
C13 N12 H12 121.4 . . ?
C13 N12 N11 117.3(2) . . ?
C10 N11 N12 116.2(3) . . ?
C1 N2 C3 114.8(3) . . ?
C20 C15 C13 124.6(3) . . ?
C20 C15 C16 118.3(3) . . ?
C16 C15 C13 117.1(3) . . ?
O14 C13 N12 122.8(3) . . ?
O14 C13 C15 120.1(3) . . ?
N12 C13 C15 117.1(3) . . ?
N2 C1 Te9 116.5(2) . . ?
N2 C1 C10 121.7(3) . . ?
C10 C1 Te9 121.8(2) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C3 C8 Te9 111.0(2) . . ?
C7 C8 Te9 128.3(3) . . ?
C7 C8 C3 120.8(4) . . ?
C19 C18 C21 120.9(3) . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 C21 121.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.2 . . ?
N11 C10 C1 119.1(3) . . ?
N11 C10 H10 120.4 . . ?
C1 C10 H10 120.4 . . ?
N2 C3 C8 119.8(3) . . ?
N2 C3 C4 120.7(4) . . ?
C8 C3 C4 119.4(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 H7 120.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C5 C6 H6 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?

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
Te9 C1 C10 N11 -0.2(4) . . . . ?
Te9 C8 C3 N2 -1.5(4) . . . . ?
Te9 C8 C3 C4 179.1(2) . . . . ?
Te9 C8 C7 C6 -177.3(3) . . . . ?
N12 N11 C10 C1 180.0(3) . . . . ?
N11 N12 C13 O14 -0.9(4) . . . . ?
N11 N12 C13 C15 -179.7(3) . . . . ?
N2 C1 C10 N11 179.2(3) . . . . ?
N2 C3 C4 C5 178.8(3) . . . . ?
C15 C20 C19 C18 -0.2(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C13 N12 N11 C10 172.9(3) . . . . ?
C13 C15 C20 C19 179.1(3) . . . . ?
C13 C15 C16 C17 -179.4(3) . . . . ?
C1 N2 C3 C8 0.8(4) . . . . ?
C1 N2 C3 C4 -179.8(3) . . . . ?
C20 C15 C13 O14 -165.5(3) . . . . ?
C20 C15 C13 N12 13.3(5) . . . . ?
C20 C15 C16 C17 -0.8(5) . . . . ?
C8 C3 C4 C5 -1.8(5) . . . . ?
C8 C7 C6 C5 -1.1(5) . . . . ?
C16 C15 C13 O14 13.1(4) . . . . ?
C16 C15 C13 N12 -168.1(3) . . . . ?
C16 C15 C20 C19 0.6(5) . . . . ?
C19 C18 C17 C16 -0.3(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C3 N2 C1 Te9 0.4(4) . . . . ?
C3 N2 C1 C10 -179.0(3) . . . . ?
C3 C8 C7 C6 1.0(5) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C7 C8 C3 N2 179.9(3) . . . . ?
C7 C8 C3 C4 0.5(5) . . . . ?
C7 C6 C5 C4 -0.2(6) . . . . ?
C21 C18 C19 C20 -178.8(3) . . . . ?
C21 C18 C17 C16 178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.989
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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_Z-4
_database_code_depnum_ccdc_archive 'CCDC 2457221'
loop_
_audit_author_name
_audit_author_address
'Rao QinHua'
;FJIR
China
;
_audit_update_record             
;
2025-06-06 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_audit_creation_date             2025-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N4 O Te'
_chemical_formula_sum            'C21 H14 N3 O Te'
_chemical_formula_weight         451.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Te'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.9134(5)
_cell_length_b                   12.4240(3)
_cell_length_c                   20.0176(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.254(4)
_cell_angle_gamma                90
_cell_volume                     3501.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6085
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      75.7820
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10266
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.976
_diffrn_reflns_theta_min         4.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   7.00   0.50    0.06    --   45.65 -86.00 -33.00   58
  2  ω     47.00  72.00   0.50    0.06    --   45.65 -86.00 -33.00   50
  3  ω     50.00  84.00   0.50    0.25    --  105.66 -86.00 -33.00   68
  4  ω     50.00  75.00   0.50    0.25    --  105.66 -61.00  90.00   50
  5  ω     35.00  69.00   0.50    0.25    --  105.66 -61.00 120.00   68
  6  ω     49.00  74.00   0.50    0.25    --  105.66 -61.00 -30.00   50
  7  ω     33.00  75.00   0.50    0.25    --  105.66 -61.00-150.00   84
  8  ω     34.00  72.00   0.50    0.25    --  105.66 -61.00-180.00   76
  9  ω    -27.00  45.00   0.50    0.06    --   45.65 -38.00-150.00  144
 10  ω     92.00 170.00   0.50    0.25    --  105.66  45.00   0.00  156
 11  ω    108.00 133.00   0.50    0.25    --  105.66  86.00  84.00   50
 12  ω    -67.00 -32.00   0.50    0.25    -- -104.50  61.00  60.00   70
 13  ω    -68.00 -31.00   0.50    0.25    -- -104.50  61.00   0.00   74
 14  ω    -21.00  27.00   0.50    0.06    --  -45.65  19.00  90.00   96
 15  ω    -66.00 -32.00   0.50    0.25    -- -104.50  61.00 -60.00   68
 16  ω    -96.00 -55.00   0.50    0.25    -- -104.50  77.00-150.00   82
 17  ω    -65.00 -38.00   0.50    0.25    -- -104.50  61.00-180.00   54
 18  ω    -40.00  27.00   0.50    0.06    --  -45.65  38.00 -30.00  134
 19  ω    -72.00 -45.00   0.50    0.06    --  -45.65  86.00  84.00   54
 20  ω    -25.00   5.00   0.50    0.06    --  -45.65  86.00  84.00   60
 21  ω   -107.00 -34.00   0.50    0.25    -- -104.50 125.00  90.00  146
 22  ω   -128.00 -54.00   0.50    0.25    -- -104.50  86.00  84.00  148
 23  ω   -174.00 -89.00   0.50    0.25    -- -104.50 -86.00 -33.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0558068000
_diffrn_orient_matrix_UB_12      -0.0995898000
_diffrn_orient_matrix_UB_13      0.0099934000
_diffrn_orient_matrix_UB_21      0.0917589000
_diffrn_orient_matrix_UB_22      -0.0475463000
_diffrn_orient_matrix_UB_23      0.0522234000
_diffrn_orient_matrix_UB_31      -0.0209935000
_diffrn_orient_matrix_UB_32      0.0565050000
_diffrn_orient_matrix_UB_33      0.0617837000
_diffrn_oxdiff_digest_frames     
;
0132d2fc79580401d9c07b73a35ff15a1c00058c424
;
_diffrn_oxdiff_digest_hkl        
;
01e8aca9be70fdbed6eb198d6a2e2a60d71f2b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3069
_reflns_number_total             3482
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.070
_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)+(0.0620P)²+31.0896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N12(H12), C7(H7), C20(H20), C26(H26), C23(H23), C4(H4), C25(H25), C19(H19),
 C24(H24), C6(H6), C16(H16), C5(H5), C18(H18), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Te9 Te 0.63364(2) 0.21933(3) 0.28948(2) 0.02706(14) Uani 1 1 d . . . . .
O14 O 0.5974(3) 0.2949(3) 0.62713(19) 0.0301(8) Uani 1 1 d . . . . .
N2 N 0.6506(3) 0.3740(3) 0.4018(2) 0.0240(8) Uani 1 1 d . . . . .
N11 N 0.6239(3) 0.2210(3) 0.5060(2) 0.0239(9) Uani 1 1 d . . . . .
N12 N 0.6219(3) 0.3280(3) 0.5218(2) 0.0237(8) Uani 1 1 d . . . . .
H12 H 0.629608 0.377405 0.492666 0.028 Uiso 1 1 calc R . . . .
N21 N 0.6185(3) 0.5375(3) 0.5391(2) 0.0280(9) Uani 1 1 d . . . . .
C3 C 0.6503(3) 0.4356(4) 0.3443(3) 0.0264(10) Uani 1 1 d . . . . .
C1 C 0.6446(4) 0.2706(4) 0.3921(3) 0.0241(10) Uani 1 1 d . . . . .
C13 C 0.6078(3) 0.3570(4) 0.5832(3) 0.0245(10) Uani 1 1 d . . . . .
C10 C 0.6357(3) 0.1962(4) 0.4467(3) 0.0241(10) Uani 1 1 d . . . . .
C22 C 0.6054(3) 0.4777(4) 0.5913(3) 0.0265(10) Uani 1 1 d . . . . .
C7 C 0.6438(4) 0.4449(5) 0.2215(3) 0.0329(12) Uani 1 1 d . . . . .
H7 H 0.639541 0.410965 0.178009 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6432(4) 0.3833(5) 0.2804(3) 0.0284(11) Uani 1 1 d . . . . .
C15 C 0.6330(4) 0.0773(4) 0.4308(3) 0.0266(10) Uani 1 1 d . . . . .
C20 C 0.5588(4) 0.0161(4) 0.4390(3) 0.0291(11) Uani 1 1 d . . . . .
H20 H 0.511972 0.049677 0.454511 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6142(4) 0.6442(4) 0.5459(3) 0.0327(12) Uani 1 1 d . . . . .
H26 H 0.623803 0.688012 0.509916 0.039 Uiso 1 1 calc R . . . .
C23 C 0.5877(4) 0.5209(4) 0.6493(3) 0.0282(11) Uani 1 1 d . . . . .
H23 H 0.578884 0.475406 0.684819 0.034 Uiso 1 1 calc R . . . .
C4 C 0.6561(4) 0.5483(4) 0.3496(3) 0.0295(11) Uani 1 1 d . . . . .
H4 H 0.660008 0.583459 0.392588 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5966(4) 0.6952(4) 0.6023(3) 0.0365(13) Uani 1 1 d . . . . .
H25 H 0.593971 0.771494 0.604441 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5530(5) -0.0939(4) 0.4245(3) 0.0358(13) Uani 1 1 d . . . . .
H19 H 0.502073 -0.135210 0.429720 0.043 Uiso 1 1 calc R . . . .
C24 C 0.5831(4) 0.6323(5) 0.6549(3) 0.0367(13) Uani 1 1 d . . . . .
H24 H 0.570975 0.664265 0.694145 0.044 Uiso 1 1 calc R . . . .
C6 C 0.6508(4) 0.5555(5) 0.2281(3) 0.0385(13) Uani 1 1 d . . . . .
H6 H 0.651940 0.597478 0.188746 0.046 Uiso 1 1 calc R . . . .
C16 C 0.7026(4) 0.0280(4) 0.4097(3) 0.0338(12) Uani 1 1 d . . . . .
H16 H 0.753911 0.068721 0.404621 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6562(4) 0.6070(5) 0.2910(3) 0.0356(12) Uani 1 1 d . . . . .
H5 H 0.659862 0.683282 0.293658 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6220(5) -0.1422(5) 0.4026(3) 0.0437(15) Uani 1 1 d . . . . .
H18 H 0.618131 -0.217003 0.392120 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6963(5) -0.0823(5) 0.3959(3) 0.0408(14) Uani 1 1 d . . . . .
H17 H 0.743999 -0.116612 0.381604 0.049 Uiso 1 1 calc R . . . .


_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
Te9 C1 2.105(5) . ?
Te9 C8 2.054(6) . ?
O14 C13 1.217(6) . ?
N2 C3 1.381(7) . ?
N2 C1 1.299(6) . ?
N11 N12 1.370(6) . ?
N11 C10 1.294(7) . ?
N12 C13 1.363(6) . ?
N21 C22 1.348(7) . ?
N21 C26 1.336(7) . ?
C3 C8 1.407(8) . ?
C3 C4 1.405(7) . ?
C1 C10 1.469(7) . ?
C13 C22 1.509(7) . ?
C10 C15 1.509(7) . ?
C22 C23 1.381(8) . ?
C7 C8 1.408(8) . ?
C7 C6 1.382(9) . ?
C15 C20 1.395(7) . ?
C15 C16 1.387(8) . ?
C20 C19 1.393(8) . ?
C26 C25 1.394(9) . ?
C23 C24 1.392(8) . ?
C4 C5 1.381(8) . ?
C25 C24 1.379(9) . ?
C19 C18 1.382(9) . ?
C6 C5 1.390(9) . ?
C16 C17 1.394(8) . ?
C18 C17 1.379(10) . ?

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
C8 Te9 C1 78.5(2) . . ?
C1 N2 C3 116.3(4) . . ?
C10 N11 N12 117.5(4) . . ?
C13 N12 N11 119.1(4) . . ?
C26 N21 C22 116.4(5) . . ?
N2 C3 C8 118.7(5) . . ?
N2 C3 C4 120.4(5) . . ?
C4 C3 C8 120.9(5) . . ?
N2 C1 Te9 115.1(4) . . ?
N2 C1 C10 122.0(5) . . ?
C10 C1 Te9 122.6(4) . . ?
O14 C13 N12 125.3(5) . . ?
O14 C13 C22 122.6(5) . . ?
N12 C13 C22 112.1(4) . . ?
N11 C10 C1 127.3(5) . . ?
N11 C10 C15 115.0(4) . . ?
C1 C10 C15 117.5(4) . . ?
N21 C22 C13 116.7(5) . . ?
N21 C22 C23 123.7(5) . . ?
C23 C22 C13 119.6(5) . . ?
C6 C7 C8 118.8(5) . . ?
C3 C8 Te9 111.4(4) . . ?
C3 C8 C7 119.4(5) . . ?
C7 C8 Te9 129.2(4) . . ?
C20 C15 C10 118.5(5) . . ?
C16 C15 C10 121.7(5) . . ?
C16 C15 C20 119.8(5) . . ?
C19 C20 C15 120.6(5) . . ?
N21 C26 C25 124.2(5) . . ?
C22 C23 C24 118.8(5) . . ?
C5 C4 C3 118.7(5) . . ?
C24 C25 C26 118.3(5) . . ?
C18 C19 C20 119.3(6) . . ?
C25 C24 C23 118.7(6) . . ?
C7 C6 C5 121.7(5) . . ?
C15 C16 C17 119.1(6) . . ?
C4 C5 C6 120.7(6) . . ?
C17 C18 C19 120.2(5) . . ?
C18 C17 C16 121.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.194
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_Z-1
_database_code_depnum_ccdc_archive 'CCDC 2457220'
loop_
_audit_author_name
_audit_author_address
'Rao QinHua'
;FJIR
China
;
_audit_update_record             
;
2025-06-06 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H35 N6 O2 Te2'
_chemical_formula_weight         934.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7831(2)
_cell_length_b                   10.9892(2)
_cell_length_c                   17.0366(2)
_cell_angle_alpha                77.6920(10)
_cell_angle_beta                 85.8690(10)
_cell_angle_gamma                83.828(2)
_cell_volume                     1958.46(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14316
_cell_measurement_theta_min      4.3980
_cell_measurement_theta_max      77.7270

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.114
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24269
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7883
_reflns_number_gt                6167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.1595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7883
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Te01 Te 0.79891(2) 1.05388(2) 0.01462(2) 0.05239(7) Uani 1 1 d . . . . .
Te02 Te 0.70475(2) 0.45261(2) 0.48522(2) 0.05742(8) Uani 1 1 d . . . . .
O003 O 0.6008(2) 0.6046(2) 0.33626(12) 0.0680(6) Uani 1 1 d . . . . .
N004 N 0.6308(2) 0.8598(2) 0.06709(13) 0.0482(5) Uani 1 1 d . . . . .
N005 N 0.5927(3) 0.7384(2) 0.21525(14) 0.0541(6) Uani 1 1 d . . . . .
O006 O 0.9186(3) 0.1994(2) 0.86594(12) 0.0736(7) Uani 1 1 d . . . . .
N007 N 0.6627(2) 0.8169(2) 0.23986(13) 0.0520(5) Uani 1 1 d . . . . .
N008 N 0.9235(3) 0.3091(2) 0.73736(13) 0.0573(6) Uani 1 1 d . . . . .
N009 N 0.8500(2) 0.2321(2) 0.71337(13) 0.0556(6) Uani 1 1 d . . . . .
N00A N 0.8781(2) 0.4720(2) 0.60393(13) 0.0537(5) Uani 1 1 d . . . . .
C00B C 0.6983(3) 0.9832(2) -0.06088(15) 0.0466(5) Uani 1 1 d . . . . .
C00C C 0.7022(3) 0.9226(2) 0.09856(15) 0.0471(6) Uani 1 1 d . . . . .
C00D C 0.8048(3) 0.6040(3) 0.48030(16) 0.0532(6) Uani 1 1 d . . . . .
C00E C 0.7119(3) 0.9035(2) 0.18582(15) 0.0488(6) Uani 1 1 d . . . . .
C00F C 0.6265(3) 0.8891(2) -0.01651(15) 0.0469(6) Uani 1 1 d . . . . .
C00G C 0.8062(3) 0.3924(3) 0.59059(15) 0.0502(6) Uani 1 1 d . . . . .
C00H C 0.7296(3) 0.1735(3) 0.62109(15) 0.0533(6) Uani 1 1 d . . . . .
C00I C 0.6914(3) 1.0169(3) -0.14481(16) 0.0568(7) Uani 1 1 d . . . . .
H00I H 0.737970 1.078926 -0.174740 0.068 Uiso 1 1 calc R U . . .
C00J C 0.7979(3) 0.2692(3) 0.64494(15) 0.0526(6) Uani 1 1 d . . . . .
C00K C 0.7761(3) 0.9915(3) 0.22039(16) 0.0542(7) Uani 1 1 d . . . . .
C00L C 0.7138(4) 1.0485(3) 0.27933(19) 0.0665(8) Uani 1 1 d . . . . .
H00L H 0.631813 1.032899 0.295747 0.080 Uiso 1 1 calc R U . . .
C00M C 0.8086(3) 0.7159(3) 0.42233(18) 0.0611(7) Uani 1 1 d . . . . .
H00M H 0.759812 0.730856 0.377807 0.073 Uiso 1 1 calc R U . . .
C00N C 1.0467(3) 0.3677(3) 0.83284(17) 0.0577(7) Uani 1 1 d . . . . .
C00O C 1.1138(3) 0.4452(3) 0.77416(19) 0.0632(8) Uani 1 1 d . . . . .
H00O H 1.104907 0.445448 0.720237 0.076 Uiso 1 1 calc R U . . .
C00P C 0.7894(3) 0.0548(3) 0.62145(18) 0.0623(8) Uani 1 1 d . . . . .
H00P H 0.872275 0.036941 0.635270 0.075 Uiso 1 1 calc R U . . .
C00Q C 0.9584(3) 0.2835(3) 0.81489(16) 0.0568(7) Uani 1 1 d . . . . .
C00R C 0.6146(3) 0.9568(3) -0.18230(16) 0.0616(7) Uani 1 1 d . . . . .
H00R H 0.609165 0.979182 -0.237836 0.074 Uiso 1 1 calc R U . . .
C00S C 0.8854(3) 0.8030(3) 0.43236(19) 0.0657(8) Uani 1 1 d . . . . .
H00S H 0.888732 0.876667 0.393723 0.079 Uiso 1 1 calc R U . . .
C00T C 0.8801(3) 0.5837(3) 0.54778(16) 0.0531(6) Uani 1 1 d . . . . .
C00U C 0.5587(3) 0.6353(2) 0.26940(15) 0.0523(6) Uani 1 1 d . . . . .
C00V C 0.4674(3) 0.5635(3) 0.24182(17) 0.0552(7) Uani 1 1 d . . . . .
C00W C 0.9584(3) 0.7838(3) 0.49891(19) 0.0645(8) Uani 1 1 d . . . . .
H00W H 1.008881 0.844416 0.504776 0.077 Uiso 1 1 calc R U . . .
C00X C 0.5509(3) 0.8290(3) -0.05596(17) 0.0551(7) Uani 1 1 d . . . . .
H00X H 0.504434 0.766126 -0.026976 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.3967(3) 0.6081(3) 0.1752(2) 0.0662(8) Uani 1 1 d . . . . .
H00Y H 0.407689 0.686423 0.143183 0.079 Uiso 1 1 calc R U . . .
C00Z C 0.5454(3) 0.8636(3) -0.13848(17) 0.0612(7) Uani 1 1 d . . . . .
H00Z H 0.494699 0.823859 -0.165024 0.073 Uiso 1 1 calc R U . . .
C010 C 1.1936(4) 0.5221(4) 0.7944(2) 0.0735(9) Uani 1 1 d . . . . .
H010 H 1.237175 0.573828 0.753863 0.088 Uiso 1 1 calc R U . . .
C011 C 0.7273(4) -0.0363(3) 0.6016(2) 0.0754(10) Uani 1 1 d . . . . .
H011 H 0.768931 -0.114761 0.600989 0.091 Uiso 1 1 calc R U . . .
C012 C 0.6051(3) 0.1969(3) 0.60107(17) 0.0637(8) Uani 1 1 d . . . . .
H012 H 0.563216 0.275651 0.600333 0.076 Uiso 1 1 calc R U . . .
C013 C 0.9553(3) 0.6745(3) 0.55593(17) 0.0579(7) Uani 1 1 d . . . . .
H013 H 1.004203 0.661389 0.600319 0.070 Uiso 1 1 calc R U . . .
C014 C 0.2884(3) 0.4210(3) 0.2033(3) 0.0748(9) Uani 1 1 d . . . . .
C015 C 0.8996(3) 1.0160(3) 0.1975(2) 0.0670(8) Uani 1 1 d . . . . .
H015 H 0.943494 0.977880 0.158783 0.080 Uiso 1 1 calc R U . . .
C016 C 0.4462(4) 0.4472(3) 0.2888(2) 0.0740(9) Uani 1 1 d . . . . .
H016 H 0.491765 0.415602 0.334263 0.089 Uiso 1 1 calc R U . . .
C017 C 0.6039(4) -0.0123(4) 0.5826(2) 0.0799(11) Uani 1 1 d . . . . .
H017 H 0.562036 -0.074860 0.570021 0.096 Uiso 1 1 calc R U . . .
C018 C 0.7735(5) 1.1286(4) 0.3138(2) 0.0897(13) Uani 1 1 d . . . . .
H018 H 0.731770 1.166472 0.353382 0.108 Uiso 1 1 calc R U . . .
C019 C 0.3096(4) 0.5365(4) 0.1561(3) 0.0760(10) Uani 1 1 d . . . . .
H019 H 0.264247 0.566900 0.110438 0.091 Uiso 1 1 calc R U . . .
C01A C 0.5431(4) 0.1029(4) 0.5821(2) 0.0773(10) Uani 1 1 d . . . . .
H01G H 0.459815 0.118974 0.569132 0.093 Uiso 1 1 calc R U . . .
C01B C 1.2103(4) 0.5239(4) 0.8735(3) 0.0867(11) Uani 1 1 d . . . . .
C01C C 0.3587(4) 0.3779(3) 0.2690(3) 0.0847(11) Uani 1 1 d . . . . .
H01C H 0.346993 0.299763 0.301080 0.102 Uiso 1 1 calc R U . . .
C01D C 0.9566(4) 1.0965(4) 0.2322(3) 0.0860(12) Uani 1 1 d . . . . .
H01D H 1.038461 1.113034 0.216185 0.103 Uiso 1 1 calc R U . . .
C01E C 0.8947(5) 1.1517(4) 0.2891(3) 0.0962(14) Uani 1 1 d . . . . .
H01E H 0.934337 1.205837 0.311932 0.115 Uiso 1 1 calc R U . . .
C01F C 0.1894(4) 0.3469(4) 0.1831(3) 0.1037(15) Uani 1 1 d . . . . .
H01A H 0.119605 0.403096 0.161906 0.156 Uiso 1 1 calc R U . . .
H01B H 0.162194 0.290457 0.230826 0.156 Uiso 1 1 calc R U . . .
H01F H 0.223308 0.300024 0.143667 0.156 Uiso 1 1 calc R U . . .
C01G C 1.0647(4) 0.3670(4) 0.9126(2) 0.0852(12) Uani 1 1 d . . . . .
H01H H 1.021849 0.314665 0.953293 0.102 Uiso 1 1 calc R U . . .
C01H C 1.1459(5) 0.4436(5) 0.9321(3) 0.1014(15) Uani 1 1 d . . . . .
H01I H 1.157634 0.441183 0.985931 0.122 Uiso 1 1 calc R U . . .
C01I C 1.2989(6) 0.6065(6) 0.8959(4) 0.129(2) Uani 1 1 d . . . . .
H01J H 1.346404 0.643746 0.848680 0.194 Uiso 1 1 calc R U . . .
H01K H 1.354629 0.557249 0.934511 0.194 Uiso 1 1 calc R U . . .
H01L H 1.252311 0.671110 0.918744 0.194 Uiso 1 1 calc R U . . .
H005 H 0.577(3) 0.749(3) 0.167(2) 0.063(10) Uiso 1 1 d . . . . .
H008 H 0.928(4) 0.391(5) 0.701(3) 0.111(15) Uiso 1 1 d . . . . .


_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
Te01 C00B 2.059(3) . ?
Te01 C00C 2.108(2) . ?
Te02 C00D 2.063(3) . ?
Te02 C00G 2.116(3) . ?
O003 C00U 1.223(3) . ?
N004 C00C 1.299(3) . ?
N004 C00F 1.395(3) . ?
N005 N007 1.353(3) . ?
N005 C00U 1.365(3) . ?
N005 H005 0.83(4) . ?
O006 C00Q 1.218(3) . ?
N007 C00E 1.303(3) . ?
N008 N009 1.360(3) . ?
N008 C00Q 1.362(4) . ?
N008 H008 0.98(5) . ?
N009 C00J 1.297(4) . ?
N00A C00G 1.294(4) . ?
N00A C00T 1.387(4) . ?
C00B C00I 1.404(4) . ?
C00B C00F 1.413(4) . ?
C00C C00E 1.466(4) . ?
C00D C00M 1.406(4) . ?
C00D C00T 1.420(4) . ?
C00E C00K 1.486(4) . ?
C00F C00X 1.392(4) . ?
C00G C00J 1.476(4) . ?
C00H C00P 1.391(5) . ?
C00H C012 1.393(4) . ?
C00H C00J 1.484(4) . ?
C00I C00R 1.380(4) . ?
C00I H00I 0.9300 . ?
C00K C00L 1.390(5) . ?
C00K C015 1.399(5) . ?
C00L C018 1.390(5) . ?
C00L H00L 0.9300 . ?
C00M C00S 1.376(5) . ?
C00M H00M 0.9300 . ?
C00N C00O 1.383(4) . ?
C00N C01G 1.385(5) . ?
C00N C00Q 1.486(4) . ?
C00O C010 1.377(5) . ?
C00O H00O 0.9300 . ?
C00P C011 1.374(5) . ?
C00P H00P 0.9300 . ?
C00R C00Z 1.386(4) . ?
C00R H00R 0.9300 . ?
C00S C00W 1.393(5) . ?
C00S H00S 0.9300 . ?
C00T C013 1.387(5) . ?
C00U C00V 1.484(4) . ?
C00V C00Y 1.384(5) . ?
C00V C016 1.389(4) . ?
C00W C013 1.376(4) . ?
C00W H00W 0.9300 . ?
C00X C00Z 1.380(4) . ?
C00X H00X 0.9300 . ?
C00Y C019 1.386(5) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 C01B 1.376(6) . ?
C010 H010 0.9300 . ?
C011 C017 1.377(6) . ?
C011 H011 0.9300 . ?
C012 C01A 1.393(5) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C01C 1.367(6) . ?
C014 C019 1.382(5) . ?
C014 C01F 1.511(5) . ?
C015 C01D 1.379(5) . ?
C015 H015 0.9300 . ?
C016 C01C 1.377(5) . ?
C016 H016 0.9300 . ?
C017 C01A 1.360(6) . ?
C017 H017 0.9300 . ?
C018 C01E 1.377(7) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01G 0.9300 . ?
C01B C01H 1.383(6) . ?
C01B C01I 1.507(6) . ?
C01C H01C 0.9300 . ?
C01D C01E 1.351(7) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01A 0.9600 . ?
C01F H01B 0.9600 . ?
C01F H01F 0.9600 . ?
C01G C01H 1.380(6) . ?
C01G H01H 0.9300 . ?
C01H H01I 0.9300 . ?
C01I H01J 0.9600 . ?
C01I H01K 0.9600 . ?
C01I H01L 0.9600 . ?

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
C00B Te01 C00C 79.25(10) . . ?
C00D Te02 C00G 79.05(11) . . ?
C00C N004 C00F 116.5(2) . . ?
N007 N005 C00U 118.7(2) . . ?
N007 N005 H005 121(2) . . ?
C00U N005 H005 120(2) . . ?
C00E N007 N005 118.6(2) . . ?
N009 N008 C00Q 119.5(2) . . ?
N009 N008 H008 114(3) . . ?
C00Q N008 H008 124(3) . . ?
C00J N009 N008 118.8(2) . . ?
C00G N00A C00T 116.7(2) . . ?
C00I C00B C00F 119.5(3) . . ?
C00I C00B Te01 129.8(2) . . ?
C00F C00B Te01 110.67(18) . . ?
N004 C00C C00E 121.8(2) . . ?
N004 C00C Te01 114.69(17) . . ?
C00E C00C Te01 123.50(19) . . ?
C00M C00D C00T 119.3(3) . . ?
C00M C00D Te02 130.2(2) . . ?
C00T C00D Te02 110.4(2) . . ?
N007 C00E C00C 126.0(2) . . ?
N007 C00E C00K 113.7(2) . . ?
C00C C00E C00K 120.3(2) . . ?
C00X C00F N004 120.9(2) . . ?
C00X C00F C00B 120.1(2) . . ?
N004 C00F C00B 118.9(2) . . ?
N00A C00G C00J 121.9(2) . . ?
N00A C00G Te02 114.73(19) . . ?
C00J C00G Te02 123.4(2) . . ?
C00P C00H C012 118.3(3) . . ?
C00P C00H C00J 119.5(3) . . ?
C012 C00H C00J 122.1(3) . . ?
C00R C00I C00B 119.1(3) . . ?
C00R C00I H00I 120.4 . . ?
C00B C00I H00I 120.4 . . ?
N009 C00J C00G 125.6(3) . . ?
N009 C00J C00H 114.3(2) . . ?
C00G C00J C00H 120.0(2) . . ?
C00L C00K C015 118.5(3) . . ?
C00L C00K C00E 119.5(3) . . ?
C015 C00K C00E 122.0(3) . . ?
C00K C00L C018 120.2(4) . . ?
C00K C00L H00L 119.9 . . ?
C018 C00L H00L 119.9 . . ?
C00S C00M C00D 119.1(3) . . ?
C00S C00M H00M 120.4 . . ?
C00D C00M H00M 120.4 . . ?
C00O C00N C01G 118.1(3) . . ?
C00O C00N C00Q 123.6(3) . . ?
C01G C00N C00Q 118.3(3) . . ?
C010 C00O C00N 121.0(3) . . ?
C010 C00O H00O 119.5 . . ?
C00N C00O H00O 119.5 . . ?
C011 C00P C00H 120.6(4) . . ?
C011 C00P H00P 119.7 . . ?
C00H C00P H00P 119.7 . . ?
O006 C00Q N008 122.6(3) . . ?
O006 C00Q C00N 122.5(3) . . ?
N008 C00Q C00N 114.9(2) . . ?
C00I C00R C00Z 121.0(3) . . ?
C00I C00R H00R 119.5 . . ?
C00Z C00R H00R 119.5 . . ?
C00M C00S C00W 121.7(3) . . ?
C00M C00S H00S 119.2 . . ?
C00W C00S H00S 119.2 . . ?
C013 C00T N00A 121.1(3) . . ?
C013 C00T C00D 119.7(3) . . ?
N00A C00T C00D 119.1(3) . . ?
O003 C00U N005 121.9(3) . . ?
O003 C00U C00V 122.4(2) . . ?
N005 C00U C00V 115.6(2) . . ?
C00Y C00V C016 117.9(3) . . ?
C00Y C00V C00U 124.3(3) . . ?
C016 C00V C00U 117.6(3) . . ?
C013 C00W C00S 119.6(3) . . ?
C013 C00W H00W 120.2 . . ?
C00S C00W H00W 120.2 . . ?
C00Z C00X C00F 119.4(3) . . ?
C00Z C00X H00X 120.3 . . ?
C00F C00X H00X 120.3 . . ?
C00V C00Y C019 120.3(3) . . ?
C00V C00Y H00Y 119.9 . . ?
C019 C00Y H00Y 119.9 . . ?
C00X C00Z C00R 120.8(3) . . ?
C00X C00Z H00Z 119.6 . . ?
C00R C00Z H00Z 119.6 . . ?
C01B C010 C00O 121.4(4) . . ?
C01B C010 H010 119.3 . . ?
C00O C010 H010 119.3 . . ?
C00P C011 C017 120.5(4) . . ?
C00P C011 H011 119.8 . . ?
C017 C011 H011 119.8 . . ?
C00H C012 C01A 120.3(4) . . ?
C00H C012 H012 119.9 . . ?
C01A C012 H012 119.9 . . ?
C00W C013 C00T 120.6(3) . . ?
C00W C013 H013 119.7 . . ?
C00T C013 H013 119.7 . . ?
C01C C014 C019 117.7(3) . . ?
C01C C014 C01F 121.7(4) . . ?
C019 C014 C01F 120.6(4) . . ?
C01D C015 C00K 120.2(4) . . ?
C01D C015 H015 119.9 . . ?
C00K C015 H015 119.9 . . ?
C01C C016 C00V 120.9(3) . . ?
C01C C016 H016 119.6 . . ?
C00V C016 H016 119.6 . . ?
C01A C017 C011 120.0(4) . . ?
C01A C017 H017 120.0 . . ?
C011 C017 H017 120.0 . . ?
C01E C018 C00L 119.7(4) . . ?
C01E C018 H018 120.2 . . ?
C00L C018 H018 120.2 . . ?
C014 C019 C00Y 121.6(4) . . ?
C014 C019 H019 119.2 . . ?
C00Y C019 H019 119.2 . . ?
C017 C01A C012 120.3(4) . . ?
C017 C01A H01G 119.9 . . ?
C012 C01A H01G 119.9 . . ?
C010 C01B C01H 117.5(4) . . ?
C010 C01B C01I 121.5(5) . . ?
C01H C01B C01I 120.9(4) . . ?
C014 C01C C016 121.7(3) . . ?
C014 C01C H01C 119.2 . . ?
C016 C01C H01C 119.2 . . ?
C01E C01D C015 120.6(4) . . ?
C01E C01D H01D 119.7 . . ?
C015 C01D H01D 119.7 . . ?
C01D C01E C018 120.7(4) . . ?
C01D C01E H01E 119.6 . . ?
C018 C01E H01E 119.6 . . ?
C014 C01F H01A 109.5 . . ?
C014 C01F H01B 109.5 . . ?
H01A C01F H01B 109.5 . . ?
C014 C01F H01F 109.5 . . ?
H01A C01F H01F 109.5 . . ?
H01B C01F H01F 109.5 . . ?
C01H C01G C00N 120.3(4) . . ?
C01H C01G H01H 119.9 . . ?
C00N C01G H01H 119.9 . . ?
C01G C01H C01B 121.7(4) . . ?
C01G C01H H01I 119.1 . . ?
C01B C01H H01I 119.1 . . ?
C01B C01I H01J 109.5 . . ?
C01B C01I H01K 109.5 . . ?
H01J C01I H01K 109.5 . . ?
C01B C01I H01L 109.5 . . ?
H01J C01I H01L 109.5 . . ?
H01K C01I H01L 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
C00U N005 N007 C00E 169.0(3) . . . . ?
C00Q N008 N009 C00J 167.0(3) . . . . ?
C00F N004 C00C C00E 178.1(3) . . . . ?
C00F N004 C00C Te01 -1.1(3) . . . . ?
N005 N007 C00E C00C -2.0(5) . . . . ?
N005 N007 C00E C00K 174.3(3) . . . . ?
N004 C00C C00E N007 7.0(5) . . . . ?
Te01 C00C C00E N007 -173.9(2) . . . . ?
N004 C00C C00E C00K -169.2(3) . . . . ?
Te01 C00C C00E C00K 9.9(4) . . . . ?
C00C N004 C00F C00X -178.6(3) . . . . ?
C00C N004 C00F C00B 0.0(4) . . . . ?
C00I C00B C00F C00X 0.9(4) . . . . ?
Te01 C00B C00F C00X 179.7(2) . . . . ?
C00I C00B C00F N004 -177.7(3) . . . . ?
Te01 C00B C00F N004 1.1(3) . . . . ?
C00T N00A C00G C00J 178.8(3) . . . . ?
C00T N00A C00G Te02 -0.7(3) . . . . ?
C00F C00B C00I C00R -0.2(5) . . . . ?
Te01 C00B C00I C00R -178.8(2) . . . . ?
N008 N009 C00J C00G -2.9(5) . . . . ?
N008 N009 C00J C00H 174.5(3) . . . . ?
N00A C00G C00J N009 6.6(5) . . . . ?
Te02 C00G C00J N009 -174.0(2) . . . . ?
N00A C00G C00J C00H -170.7(3) . . . . ?
Te02 C00G C00J C00H 8.8(4) . . . . ?
C00P C00H C00J N009 -51.5(4) . . . . ?
C012 C00H C00J N009 126.0(3) . . . . ?
C00P C00H C00J C00G 126.1(3) . . . . ?
C012 C00H C00J C00G -56.5(4) . . . . ?
N007 C00E C00K C00L -50.8(4) . . . . ?
C00C C00E C00K C00L 125.8(3) . . . . ?
N007 C00E C00K C015 126.9(3) . . . . ?
C00C C00E C00K C015 -56.5(4) . . . . ?
C015 C00K C00L C018 0.5(5) . . . . ?
C00E C00K C00L C018 178.3(3) . . . . ?
C00T C00D C00M C00S 0.1(5) . . . . ?
Te02 C00D C00M C00S -179.1(3) . . . . ?
C01G C00N C00O C010 -1.8(6) . . . . ?
C00Q C00N C00O C010 179.5(3) . . . . ?
C012 C00H C00P C011 0.8(4) . . . . ?
C00J C00H C00P C011 178.3(3) . . . . ?
N009 N008 C00Q O006 -5.8(5) . . . . ?
N009 N008 C00Q C00N 175.4(3) . . . . ?
C00O C00N C00Q O006 165.6(3) . . . . ?
C01G C00N C00Q O006 -13.2(5) . . . . ?
C00O C00N C00Q N008 -15.6(5) . . . . ?
C01G C00N C00Q N008 165.6(3) . . . . ?
C00B C00I C00R C00Z -0.5(5) . . . . ?
C00D C00M C00S C00W -0.7(6) . . . . ?
C00G N00A C00T C013 -179.1(3) . . . . ?
C00G N00A C00T C00D 0.0(4) . . . . ?
C00M C00D C00T C013 0.4(5) . . . . ?
Te02 C00D C00T C013 179.8(2) . . . . ?
C00M C00D C00T N00A -178.6(3) . . . . ?
Te02 C00D C00T N00A 0.8(3) . . . . ?
N007 N005 C00U O003 -8.2(5) . . . . ?
N007 N005 C00U C00V 171.6(3) . . . . ?
O003 C00U C00V C00Y 165.0(3) . . . . ?
N005 C00U C00V C00Y -14.9(5) . . . . ?
O003 C00U C00V C016 -10.9(5) . . . . ?
N005 C00U C00V C016 169.3(3) . . . . ?
C00M C00S C00W C013 0.8(6) . . . . ?
N004 C00F C00X C00Z 177.6(3) . . . . ?
C00B C00F C00X C00Z -0.9(5) . . . . ?
C016 C00V C00Y C019 -1.2(6) . . . . ?
C00U C00V C00Y C019 -177.1(3) . . . . ?
C00F C00X C00Z C00R 0.3(5) . . . . ?
C00I C00R C00Z C00X 0.5(5) . . . . ?
C00N C00O C010 C01B 0.5(6) . . . . ?
C00H C00P C011 C017 -1.3(5) . . . . ?
C00P C00H C012 C01A 0.1(4) . . . . ?
C00J C00H C012 C01A -177.4(3) . . . . ?
C00S C00W C013 C00T -0.2(5) . . . . ?
N00A C00T C013 C00W 178.6(3) . . . . ?
C00D C00T C013 C00W -0.4(5) . . . . ?
C00L C00K C015 C01D -1.0(5) . . . . ?
C00E C00K C015 C01D -178.7(3) . . . . ?
C00Y C00V C016 C01C 0.8(6) . . . . ?
C00U C00V C016 C01C 177.0(4) . . . . ?
C00P C011 C017 C01A 1.0(5) . . . . ?
C00K C00L C018 C01E 0.2(6) . . . . ?
C01C C014 C019 C00Y -1.4(6) . . . . ?
C01F C014 C019 C00Y 177.6(4) . . . . ?
C00V C00Y C019 C014 1.6(6) . . . . ?
C011 C017 C01A C012 -0.2(5) . . . . ?
C00H C012 C01A C017 -0.4(5) . . . . ?
C00O C010 C01B C01H 1.4(7) . . . . ?
C00O C010 C01B C01I 179.1(4) . . . . ?
C019 C014 C01C C016 1.1(7) . . . . ?
C01F C014 C01C C016 -177.9(4) . . . . ?
C00V C016 C01C C014 -0.8(7) . . . . ?
C00K C015 C01D C01E 0.7(6) . . . . ?
C015 C01D C01E C018 0.1(6) . . . . ?
C00L C018 C01E C01D -0.5(6) . . . . ?
C00O C00N C01G C01H 1.1(7) . . . . ?
C00Q C00N C01G C01H 180.0(4) . . . . ?
C00N C01G C01H C01B 0.8(8) . . . . ?
C010 C01B C01H C01G -2.0(8) . . . . ?
C01I C01B C01H C01G -179.8(5) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.069



