# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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 2263653'
loop_
_audit_author_name
_audit_author_address
'Pablo J. Sanz Miguel'
;Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H17 F3 N O), Cl6 Te'
_chemical_formula_sum            'C28 H34 Cl6 F6 N2 O2 Te'
_chemical_formula_weight         884.87

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'
F F 0.0171 0.0103 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   19.5893(16)
_cell_length_b                   7.4413(6)
_cell_length_c                   23.8477(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.8384(12)
_cell_angle_gamma                90
_cell_volume                     3475.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.12

_exptl_crystal_description       prisms
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.379
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19515
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.708
_diffrn_reflns_theta_max         30.196
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4829
_reflns_number_gt                4499
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0248P)²+3.1091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Direct methods'
_atom_sites_solution_secondary   'Fourier Difference Synthesis'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4829
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_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
Te1 Te 0.5000 0.81564(2) 0.2500 0.01095(4) Uani 1 2 d S T P . .
Cl1 Cl 0.58355(2) 1.04848(5) 0.22618(2) 0.02506(8) Uani 1 1 d . . . . .
Cl2 Cl 0.45447(2) 0.81399(5) 0.14999(2) 0.02540(8) Uani 1 1 d . . . . .
Cl3 Cl 0.40972(2) 0.56332(4) 0.27317(2) 0.01776(7) Uani 1 1 d . . . . .
O1 O 0.32644(5) 0.24369(13) 0.07950(4) 0.01391(18) Uani 1 1 d . . . . .
C2 C 0.26640(7) 0.23091(18) 0.11805(5) 0.0130(2) Uani 1 1 d . . . . .
C3 C 0.28754(6) 0.36548(17) 0.16506(5) 0.0123(2) Uani 1 1 d . . . . .
N4 N 0.36325(6) 0.35351(15) 0.15937(5) 0.0131(2) Uani 1 1 d . . . . .
H4 H 0.3930 0.3807 0.1861 0.016 Uiso 1 1 calc R U . . .
C5 C 0.37911(7) 0.29760(16) 0.10981(5) 0.0124(2) Uani 1 1 d . . . . .
C6 C 0.20318(7) 0.2800(2) 0.08425(6) 0.0203(3) Uani 1 1 d . . . . .
H61 H 0.1636 0.2830 0.1089 0.030 Uiso 1 1 calc R U . . .
H62 H 0.1955 0.1902 0.0548 0.030 Uiso 1 1 calc R U . . .
H63 H 0.2094 0.3985 0.0672 0.030 Uiso 1 1 calc R U . . .
C7 C 0.26509(7) 0.03610(18) 0.13695(6) 0.0174(3) Uani 1 1 d . . . . .
H71 H 0.2254 0.0161 0.1606 0.026 Uiso 1 1 calc R U . . .
H72 H 0.3069 0.0090 0.1584 0.026 Uiso 1 1 calc R U . . .
H73 H 0.2622 -0.0425 0.1040 0.026 Uiso 1 1 calc R U . . .
C8 C 0.26798(7) 0.56051(18) 0.15269(6) 0.0164(3) Uani 1 1 d . . . . .
H81 H 0.2185 0.5748 0.1560 0.025 Uiso 1 1 calc R U . . .
H82 H 0.2817 0.5918 0.1146 0.025 Uiso 1 1 calc R U . . .
H83 H 0.2912 0.6399 0.1796 0.025 Uiso 1 1 calc R U . . .
C9 C 0.26529(7) 0.30946(18) 0.22324(5) 0.0150(2) Uani 1 1 d . . . . .
H91 H 0.2154 0.3008 0.2239 0.022 Uiso 1 1 calc R U . . .
H92 H 0.2808 0.3991 0.2507 0.022 Uiso 1 1 calc R U . . .
H93 H 0.2853 0.1924 0.2326 0.022 Uiso 1 1 calc R U . . .
C10 C 0.44694(7) 0.29097(17) 0.08496(5) 0.0127(2) Uani 1 1 d . . . . .
C11 C 0.45187(7) 0.24612(19) 0.02815(6) 0.0160(3) Uani 1 1 d . . . . .
H11 H 0.4119 0.2207 0.0066 0.019 Uiso 1 1 calc R U . . .
C12 C 0.51544(7) 0.23902(19) 0.00355(6) 0.0163(3) Uani 1 1 d . . . . .
H12 H 0.5194 0.2099 -0.0351 0.020 Uiso 1 1 calc R U . . .
C13 C 0.57343(7) 0.27505(17) 0.03614(5) 0.0137(2) Uani 1 1 d . . . . .
C14 C 0.56878(7) 0.32031(19) 0.09243(6) 0.0183(3) Uani 1 1 d . . . . .
H14 H 0.6089 0.3451 0.1139 0.022 Uiso 1 1 calc R U . . .
C15 C 0.50498(7) 0.32908(19) 0.11719(6) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.5011 0.3607 0.1556 0.021 Uiso 1 1 calc R U . . .
C16 C 0.64183(7) 0.26706(18) 0.00866(6) 0.0149(2) Uani 1 1 d . . . . .
F17 F 0.64684(5) 0.13100(15) -0.02723(5) 0.0351(2) Uani 1 1 d . . . . .
F18 F 0.65561(5) 0.41720(14) -0.01991(4) 0.0358(3) Uani 1 1 d . . . . .
F19 F 0.69335(4) 0.24731(15) 0.04560(4) 0.0276(2) Uani 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
Te1 Cl1 2.4557(4) . ?
Te1 Cl1 2.4557(4) 2_655 ?
Te1 Cl2 2.5340(4) 2_655 ?
Te1 Cl2 2.5341(4) . ?
Te1 Cl3 2.6432(4) 2_655 ?
Te1 Cl3 2.6432(4) . ?
O1 C5 1.3138(16) . ?
O1 C2 1.5063(15) . ?
C2 C6 1.5125(19) . ?
C2 C7 1.5184(18) . ?
C2 C3 1.5548(18) . ?
C3 N4 1.4938(16) . ?
C3 C9 1.5189(17) . ?
C3 C8 1.5287(18) . ?
N4 C5 1.2953(17) . ?
N4 H4 0.8800 . ?
C5 C10 1.4636(18) . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 H71 0.9800 . ?
C7 H72 0.9800 . ?
C7 H73 0.9800 . ?
C8 H81 0.9800 . ?
C8 H82 0.9800 . ?
C8 H83 0.9800 . ?
C9 H91 0.9800 . ?
C9 H92 0.9800 . ?
C9 H93 0.9800 . ?
C10 C15 1.3920(19) . ?
C10 C11 1.4001(18) . ?
C11 C12 1.3853(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3931(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3884(19) . ?
C13 C16 1.5013(18) . ?
C14 C15 1.3915(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 F17 1.3304(16) . ?
C16 F19 1.3380(16) . ?
C16 F18 1.3382(16) . ?

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
Cl1 Te1 Cl1 90.25(2) . 2_655 ?
Cl1 Te1 Cl2 89.686(13) . 2_655 ?
Cl1 Te1 Cl2 90.705(13) 2_655 2_655 ?
Cl1 Te1 Cl2 90.704(13) . . ?
Cl1 Te1 Cl2 89.685(13) 2_655 . ?
Cl2 Te1 Cl2 179.447(19) 2_655 . ?
Cl1 Te1 Cl3 90.152(13) . 2_655 ?
Cl1 Te1 Cl3 178.689(11) 2_655 2_655 ?
Cl2 Te1 Cl3 88.050(12) 2_655 2_655 ?
Cl2 Te1 Cl3 91.557(12) . 2_655 ?
Cl1 Te1 Cl3 178.690(11) . . ?
Cl1 Te1 Cl3 90.150(14) 2_655 . ?
Cl2 Te1 Cl3 91.556(12) 2_655 . ?
Cl2 Te1 Cl3 88.051(12) . . ?
Cl3 Te1 Cl3 89.474(16) 2_655 . ?
C5 O1 C2 107.31(10) . . ?
O1 C2 C6 107.46(10) . . ?
O1 C2 C7 104.96(10) . . ?
C6 C2 C7 111.80(11) . . ?
O1 C2 C3 101.38(9) . . ?
C6 C2 C3 115.86(11) . . ?
C7 C2 C3 113.98(11) . . ?
N4 C3 C9 111.41(10) . . ?
N4 C3 C8 106.59(10) . . ?
C9 C3 C8 111.25(11) . . ?
N4 C3 C2 98.66(9) . . ?
C9 C3 C2 113.89(11) . . ?
C8 C3 C2 114.14(11) . . ?
C5 N4 C3 110.72(11) . . ?
C5 N4 H4 124.6 . . ?
C3 N4 H4 124.6 . . ?
N4 C5 O1 113.77(12) . . ?
N4 C5 C10 127.71(12) . . ?
O1 C5 C10 118.52(11) . . ?
C2 C6 H61 109.5 . . ?
C2 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
C2 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
C2 C7 H71 109.5 . . ?
C2 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
C2 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
C3 C8 H81 109.5 . . ?
C3 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
C3 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?
C3 C9 H91 109.5 . . ?
C3 C9 H92 109.5 . . ?
H91 C9 H92 109.5 . . ?
C3 C9 H93 109.5 . . ?
H91 C9 H93 109.5 . . ?
H92 C9 H93 109.5 . . ?
C15 C10 C11 121.03(12) . . ?
C15 C10 C5 120.57(12) . . ?
C11 C10 C5 118.40(12) . . ?
C12 C11 C10 119.61(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.15(12) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.44(12) . . ?
C14 C13 C16 120.22(12) . . ?
C12 C13 C16 118.33(12) . . ?
C13 C14 C15 119.58(13) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C10 119.18(12) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
F17 C16 F19 106.14(11) . . ?
F17 C16 F18 106.88(12) . . ?
F19 C16 F18 105.73(11) . . ?
F17 C16 C13 112.69(11) . . ?
F19 C16 C13 112.73(11) . . ?
F18 C16 C13 112.16(11) . . ?

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
C5 O1 C2 C6 146.63(11) . . . . ?
C5 O1 C2 C7 -94.23(12) . . . . ?
C5 O1 C2 C3 24.64(12) . . . . ?
O1 C2 C3 N4 -26.64(11) . . . . ?
C6 C2 C3 N4 -142.59(11) . . . . ?
C7 C2 C3 N4 85.55(12) . . . . ?
O1 C2 C3 C9 -144.76(10) . . . . ?
C6 C2 C3 C9 99.28(14) . . . . ?
C7 C2 C3 C9 -32.57(15) . . . . ?
O1 C2 C3 C8 85.99(12) . . . . ?
C6 C2 C3 C8 -29.97(16) . . . . ?
C7 C2 C3 C8 -161.83(11) . . . . ?
C9 C3 N4 C5 142.67(11) . . . . ?
C8 C3 N4 C5 -95.80(12) . . . . ?
C2 C3 N4 C5 22.69(13) . . . . ?
C3 N4 C5 O1 -8.22(15) . . . . ?
C3 N4 C5 C10 170.95(12) . . . . ?
C2 O1 C5 N4 -11.39(14) . . . . ?
C2 O1 C5 C10 169.36(11) . . . . ?
N4 C5 C10 C15 7.5(2) . . . . ?
O1 C5 C10 C15 -173.40(12) . . . . ?
N4 C5 C10 C11 -172.31(13) . . . . ?
O1 C5 C10 C11 6.83(18) . . . . ?
C15 C10 C11 C12 0.2(2) . . . . ?
C5 C10 C11 C12 179.94(12) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C11 C12 C13 C16 -179.87(13) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C16 C13 C14 C15 179.31(13) . . . . ?
C13 C14 C15 C10 0.4(2) . . . . ?
C11 C10 C15 C14 -0.7(2) . . . . ?
C5 C10 C15 C14 179.53(12) . . . . ?
C14 C13 C16 F17 140.95(14) . . . . ?
C12 C13 C16 F17 -40.09(17) . . . . ?
C14 C13 C16 F19 20.83(18) . . . . ?
C12 C13 C16 F19 -160.21(12) . . . . ?
C14 C13 C16 F18 -98.38(15) . . . . ?
C12 C13 C16 F18 80.58(16) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2271363'
loop_
_audit_author_name
_audit_author_address
'Pablo J. Sanz Miguel'
;Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C13 H18 N O), Cl6 Te, 2(C3 H7 N O)'
_chemical_formula_sum            'C32 H50 Cl6 N4 O4 Te'
_chemical_formula_weight         895.06

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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.5174(4)
_cell_length_b                   10.3774(3)
_cell_length_c                   15.1349(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.9411(12)
_cell_angle_gamma                90
_cell_volume                     1964.87(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.33

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo microsource'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59792
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4890
_reflns_number_gt                4780
_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_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_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)+(0.0120P)²+1.3538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Direct methods'
_atom_sites_solution_secondary   'Fourier Difference Synthesis'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4890
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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
Te1 Te 0.5000 0.0000 0.0000 0.01112(3) Uani 1 2 d S . P . .
Cl1 Cl 0.44359(2) 0.21626(3) 0.05940(2) 0.02243(7) Uani 1 1 d . . . . .
Cl2 Cl 0.68781(2) 0.04727(3) 0.06146(2) 0.02127(6) Uani 1 1 d . . . . .
Cl3 Cl 0.44889(3) -0.10413(3) 0.14434(2) 0.02548(7) Uani 1 1 d . . . . .
O1 O 0.23810(7) 0.39030(8) 0.08220(6) 0.01430(16) Uani 1 1 d . . . . .
C2 C 0.27798(9) 0.52483(11) 0.09989(8) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.17133(9) 0.59811(11) 0.11537(7) 0.0139(2) Uani 1 1 d . . . . .
N4 N 0.10346(8) 0.48834(9) 0.14182(7) 0.01388(18) Uani 1 1 d . . . . .
H4 H 0.0257 0.5045 0.1633 0.017 Uiso 1 1 d R U . . .
C5 C 0.14354(9) 0.38005(11) 0.11638(7) 0.0123(2) Uani 1 1 d . . . . .
C6 C 0.33877(11) 0.56575(13) 0.02012(10) 0.0250(3) Uani 1 1 d . . . . .
H61 H 0.4003 0.5086 0.0133 0.038 Uiso 1 1 calc R U . . .
H62 H 0.3638 0.6546 0.0281 0.038 Uiso 1 1 calc R U . . .
H63 H 0.2917 0.5606 -0.0328 0.038 Uiso 1 1 calc R U . . .
C7 C 0.35028(11) 0.51338(13) 0.18180(10) 0.0234(3) Uani 1 1 d . . . . .
H71 H 0.4064 0.4499 0.1714 0.035 Uiso 1 1 calc R U . . .
H72 H 0.3082 0.4856 0.2318 0.035 Uiso 1 1 calc R U . . .
H73 H 0.3830 0.5972 0.1952 0.035 Uiso 1 1 calc R U . . .
C8 C 0.12053(11) 0.65542(12) 0.03085(8) 0.0204(2) Uani 1 1 d . . . . .
H81 H 0.0495 0.6891 0.0432 0.031 Uiso 1 1 calc R U . . .
H82 H 0.1140 0.5884 -0.0146 0.031 Uiso 1 1 calc R U . . .
H83 H 0.1656 0.7255 0.0098 0.031 Uiso 1 1 calc R U . . .
C9 C 0.17918(10) 0.69968(12) 0.18809(8) 0.0193(2) Uani 1 1 d . . . . .
H91 H 0.1105 0.7443 0.1919 0.029 Uiso 1 1 calc R U . . .
H92 H 0.2350 0.7621 0.1744 0.029 Uiso 1 1 calc R U . . .
H93 H 0.1971 0.6579 0.2448 0.029 Uiso 1 1 calc R U . . .
C10 C 0.09413(9) 0.25290(11) 0.12056(7) 0.0128(2) Uani 1 1 d . . . . .
C11 C 0.14779(10) 0.14690(11) 0.08647(8) 0.0156(2) Uani 1 1 d . . . . .
H11 H 0.2167 0.1570 0.0629 0.019 Uiso 1 1 calc R U . . .
C12 C 0.09924(11) 0.02662(12) 0.08740(8) 0.0186(2) Uani 1 1 d . . . . .
H12 H 0.1351 -0.0462 0.0645 0.022 Uiso 1 1 calc R U . . .
C13 C -0.00151(11) 0.01245(12) 0.12178(8) 0.0192(2) Uani 1 1 d . . . . .
H13 H -0.0346 -0.0699 0.1215 0.023 Uiso 1 1 calc R U . . .
C14 C -0.05436(10) 0.11768(12) 0.15660(8) 0.0177(2) Uani 1 1 d . . . . .
H14 H -0.1231 0.1069 0.1804 0.021 Uiso 1 1 calc R U . . .
C15 C -0.00672(9) 0.23862(11) 0.15658(8) 0.0150(2) Uani 1 1 d . . . . .
H15 H -0.0422 0.3108 0.1807 0.018 Uiso 1 1 calc R U . . .
O21 O 0.60105(7) 0.04954(9) 0.33290(6) 0.02158(18) Uani 1 1 d . . . . .
C22 C 0.61337(10) 0.13562(12) 0.27713(8) 0.0179(2) Uani 1 1 d . . . . .
H22 H 0.5636 0.1400 0.2284 0.022 Uiso 1 1 calc R U . . .
N23 N 0.69142(9) 0.22168(10) 0.28121(7) 0.0179(2) Uani 1 1 d . . . . .
C24 C 0.77206(12) 0.21908(15) 0.35311(9) 0.0285(3) Uani 1 1 d . . . . .
H241 H 0.7509 0.1571 0.3981 0.043 Uiso 1 1 calc R U . . .
H242 H 0.7784 0.3050 0.3796 0.043 Uiso 1 1 calc R U . . .
H243 H 0.8410 0.1934 0.3299 0.043 Uiso 1 1 calc R U . . .
C25 C 0.69789(12) 0.32225(13) 0.21446(9) 0.0249(3) Uani 1 1 d . . . . .
H251 H 0.6374 0.3142 0.1720 0.037 Uiso 1 1 calc R U . . .
H252 H 0.7649 0.3133 0.1834 0.037 Uiso 1 1 calc R U . . .
H253 H 0.6957 0.4069 0.2430 0.037 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 Cl1 2.5271(3) 3_655 ?
Te1 Cl1 2.5271(3) . ?
Te1 Cl3 2.5385(3) 3_655 ?
Te1 Cl3 2.5385(3) . ?
Te1 Cl2 2.5464(3) 3_655 ?
Te1 Cl2 2.5464(3) . ?
O1 C5 1.3120(14) . ?
O1 C2 1.5035(13) . ?
C2 C6 1.5098(17) . ?
C2 C7 1.5146(17) . ?
C2 C3 1.5609(16) . ?
C3 N4 1.4841(14) . ?
C3 C9 1.5248(16) . ?
C3 C8 1.5294(16) . ?
N4 C5 1.2946(15) . ?
N4 H4 1.0506 . ?
C5 C10 1.4596(15) . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 H71 0.9800 . ?
C7 H72 0.9800 . ?
C7 H73 0.9800 . ?
C8 H81 0.9800 . ?
C8 H82 0.9800 . ?
C8 H83 0.9800 . ?
C9 H91 0.9800 . ?
C9 H92 0.9800 . ?
C9 H93 0.9800 . ?
C10 C11 1.3967(16) . ?
C10 C15 1.3998(16) . ?
C11 C12 1.3886(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3883(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3897(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3896(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
O21 C22 1.2423(16) . ?
C22 N23 1.3235(16) . ?
C22 H22 0.9500 . ?
N23 C25 1.4566(16) . ?
N23 C24 1.4592(17) . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 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
Cl1 Te1 Cl1 179.999(14) 3_655 . ?
Cl1 Te1 Cl3 89.442(12) 3_655 3_655 ?
Cl1 Te1 Cl3 90.559(11) . 3_655 ?
Cl1 Te1 Cl3 90.558(11) 3_655 . ?
Cl1 Te1 Cl3 89.442(11) . . ?
Cl3 Te1 Cl3 180.0 3_655 . ?
Cl1 Te1 Cl2 87.968(10) 3_655 3_655 ?
Cl1 Te1 Cl2 92.031(10) . 3_655 ?
Cl3 Te1 Cl2 91.380(11) 3_655 3_655 ?
Cl3 Te1 Cl2 88.620(11) . 3_655 ?
Cl1 Te1 Cl2 92.031(10) 3_655 . ?
Cl1 Te1 Cl2 87.970(10) . . ?
Cl3 Te1 Cl2 88.619(11) 3_655 . ?
Cl3 Te1 Cl2 91.381(11) . . ?
Cl2 Te1 Cl2 180.0 3_655 . ?
C5 O1 C2 107.67(9) . . ?
O1 C2 C6 106.98(10) . . ?
O1 C2 C7 104.98(9) . . ?
C6 C2 C7 111.91(11) . . ?
O1 C2 C3 101.46(9) . . ?
C6 C2 C3 116.09(10) . . ?
C7 C2 C3 113.94(10) . . ?
N4 C3 C9 111.06(10) . . ?
N4 C3 C8 107.37(10) . . ?
C9 C3 C8 110.47(10) . . ?
N4 C3 C2 99.61(9) . . ?
C9 C3 C2 114.25(10) . . ?
C8 C3 C2 113.42(10) . . ?
C5 N4 C3 110.79(10) . . ?
C5 N4 H4 127.1 . . ?
C3 N4 H4 120.4 . . ?
N4 C5 O1 114.25(10) . . ?
N4 C5 C10 127.07(10) . . ?
O1 C5 C10 118.66(10) . . ?
C2 C6 H61 109.5 . . ?
C2 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
C2 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
C2 C7 H71 109.5 . . ?
C2 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
C2 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
C3 C8 H81 109.5 . . ?
C3 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
C3 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?
C3 C9 H91 109.5 . . ?
C3 C9 H92 109.5 . . ?
H91 C9 H92 109.5 . . ?
C3 C9 H93 109.5 . . ?
H91 C9 H93 109.5 . . ?
H92 C9 H93 109.5 . . ?
C11 C10 C15 120.79(11) . . ?
C11 C10 C5 119.09(10) . . ?
C15 C10 C5 120.11(10) . . ?
C12 C11 C10 119.21(11) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 120.16(11) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.61(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.98(11) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 119.24(11) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
O21 C22 N23 124.19(12) . . ?
O21 C22 H22 117.9 . . ?
N23 C22 H22 117.9 . . ?
C22 N23 C25 120.62(11) . . ?
C22 N23 C24 120.88(11) . . ?
C25 N23 C24 118.49(11) . . ?
N23 C24 H241 109.5 . . ?
N23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
N23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
N23 C25 H251 109.5 . . ?
N23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
N23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 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
C5 O1 C2 C6 -143.80(10) . . . . ?
C5 O1 C2 C7 97.15(11) . . . . ?
C5 O1 C2 C3 -21.72(11) . . . . ?
O1 C2 C3 N4 23.32(10) . . . . ?
C6 C2 C3 N4 138.86(10) . . . . ?
C7 C2 C3 N4 -88.92(11) . . . . ?
O1 C2 C3 C9 141.74(10) . . . . ?
C6 C2 C3 C9 -102.72(12) . . . . ?
C7 C2 C3 C9 29.50(14) . . . . ?
O1 C2 C3 C8 -90.45(11) . . . . ?
C6 C2 C3 C8 25.08(14) . . . . ?
C7 C2 C3 C8 157.30(11) . . . . ?
C9 C3 N4 C5 -140.28(10) . . . . ?
C8 C3 N4 C5 98.85(11) . . . . ?
C2 C3 N4 C5 -19.52(12) . . . . ?
C3 N4 C5 O1 6.64(14) . . . . ?
C3 N4 C5 C10 -172.13(10) . . . . ?
C2 O1 C5 N4 10.57(13) . . . . ?
C2 O1 C5 C10 -170.55(9) . . . . ?
N4 C5 C10 C11 177.38(11) . . . . ?
O1 C5 C10 C11 -1.35(16) . . . . ?
N4 C5 C10 C15 -1.24(18) . . . . ?
O1 C5 C10 C15 -179.96(10) . . . . ?
C15 C10 C11 C12 0.95(17) . . . . ?
C5 C10 C11 C12 -177.65(11) . . . . ?
C10 C11 C12 C13 0.08(18) . . . . ?
C11 C12 C13 C14 -0.81(19) . . . . ?
C12 C13 C14 C15 0.49(19) . . . . ?
C13 C14 C15 C10 0.53(18) . . . . ?
C11 C10 C15 C14 -1.26(17) . . . . ?
C5 C10 C15 C14 177.33(10) . . . . ?
O21 C22 N23 C25 -177.90(12) . . . . ?
O21 C22 N23 C24 1.3(2) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2263654'
loop_
_audit_author_name
_audit_author_address
'Pablo J. Sanz Miguel'
;Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H16 N O), Cl6 Te, 2(C3 H7 N O)'
_chemical_formula_sum            'C22 H46 Cl6 N4 O4 Te'
_chemical_formula_weight         770.93

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.5390(14)
_cell_length_b                   12.2853(11)
_cell_length_c                   17.8374(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3405.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9033
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.22

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.377
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74355
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4631
_reflns_number_gt                3948
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0263P)²+1.7899P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4631
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0506
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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
Te1 Te 0.0000 0.0000 0.0000 0.01280(4) Uani 1 2 d S . P . .
Cl1 Cl -0.10465(2) -0.14194(3) 0.04959(2) 0.02246(8) Uani 1 1 d . . . . .
Cl2 Cl 0.12447(2) -0.09890(3) 0.06203(2) 0.02080(8) Uani 1 1 d . . . . .
Cl3 Cl -0.02296(2) 0.11634(3) 0.11665(2) 0.02150(8) Uani 1 1 d . . . . .
O11 O 0.01522(7) 0.58018(10) 0.13565(7) 0.0237(2) Uani 1 1 d . . . . .
C12 C 0.04634(9) 0.61920(12) 0.07716(9) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.0298 0.6909 0.0635 0.023 Uiso 1 1 calc R U . . .
N13 N 0.10101(8) 0.56721(11) 0.03280(7) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.13052(11) 0.45736(14) 0.05023(9) 0.0261(3) Uani 1 1 d . . . . .
H141 H 0.1166 0.4401 0.1025 0.039 Uiso 1 1 calc R U . . .
H142 H 0.1929 0.4530 0.0429 0.039 Uiso 1 1 calc R U . . .
H143 H 0.1019 0.4052 0.0170 0.039 Uiso 1 1 calc R U . . .
C15 C 0.13325(13) 0.61785(15) -0.03557(10) 0.0316(4) Uani 1 1 d . . . . .
H151 H 0.1150 0.6942 -0.0372 0.047 Uiso 1 1 calc R U . . .
H152 H 0.1102 0.5793 -0.0793 0.047 Uiso 1 1 calc R U . . .
H153 H 0.1962 0.6142 -0.0362 0.047 Uiso 1 1 calc R U . . .
O1 O 0.18082(6) 0.31418(8) 0.22832(6) 0.0163(2) Uani 1 1 d . . . . .
C2 C 0.23116(9) 0.20975(11) 0.21940(8) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.18726(9) 0.13560(11) 0.27903(8) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.10269(7) 0.19072(10) 0.28467(7) 0.0150(2) Uani 1 1 d . . . . .
H4 H 0.0559 0.1603 0.3028 0.018 Uiso 1 1 calc R U . . .
C5 C 0.10654(9) 0.28899(12) 0.25962(8) 0.0154(3) Uani 1 1 d . . . . .
C6 C 0.32491(9) 0.23528(12) 0.23388(9) 0.0200(3) Uani 1 1 d . . . . .
H61 H 0.3458 0.2864 0.1958 0.030 Uiso 1 1 calc R U . . .
H62 H 0.3587 0.1680 0.2315 0.030 Uiso 1 1 calc R U . . .
H63 H 0.3310 0.2680 0.2837 0.030 Uiso 1 1 calc R U . . .
C7 C 0.21600(10) 0.17584(13) 0.13858(8) 0.0219(3) Uani 1 1 d . . . . .
H71 H 0.2368 0.2332 0.1049 0.033 Uiso 1 1 calc R U . . .
H72 H 0.1543 0.1644 0.1303 0.033 Uiso 1 1 calc R U . . .
H73 H 0.2472 0.1081 0.1283 0.033 Uiso 1 1 calc R U . . .
C8 C 0.22924(10) 0.14048(13) 0.35664(8) 0.0210(3) Uani 1 1 d . . . . .
H81 H 0.1927 0.1026 0.3930 0.031 Uiso 1 1 calc R U . . .
H82 H 0.2361 0.2167 0.3718 0.031 Uiso 1 1 calc R U . . .
H83 H 0.2858 0.1053 0.3547 0.031 Uiso 1 1 calc R U . . .
C9 C 0.17512(11) 0.01839(12) 0.25389(10) 0.0226(3) Uani 1 1 d . . . . .
H91 H 0.1452 -0.0225 0.2932 0.034 Uiso 1 1 calc R U . . .
H92 H 0.2315 -0.0148 0.2445 0.034 Uiso 1 1 calc R U . . .
H93 H 0.1409 0.0169 0.2078 0.034 Uiso 1 1 calc R U . . .
C10 C 0.03776(10) 0.37189(13) 0.26201(9) 0.0226(3) Uani 1 1 d . . . . .
H101 H -0.0099 0.3453 0.2929 0.034 Uiso 1 1 calc R U . . .
H102 H 0.0171 0.3861 0.2110 0.034 Uiso 1 1 calc R U . . .
H103 H 0.0605 0.4393 0.2836 0.034 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 Cl2 2.5380(4) . ?
Te1 Cl2 2.5381(4) 5 ?
Te1 Cl1 2.5431(4) . ?
Te1 Cl1 2.5432(4) 5 ?
Te1 Cl3 2.5494(4) . ?
Te1 Cl3 2.5495(4) 5 ?
O11 C12 1.2459(19) . ?
C12 N13 1.3250(19) . ?
C12 H12 0.9500 . ?
N13 C15 1.458(2) . ?
N13 C14 1.459(2) . ?
C14 H141 0.9800 . ?
C14 H142 0.9800 . ?
C14 H143 0.9800 . ?
C15 H151 0.9800 . ?
C15 H152 0.9800 . ?
C15 H153 0.9800 . ?
O1 C5 1.3191(17) . ?
O1 C2 1.5111(17) . ?
C2 C6 1.512(2) . ?
C2 C7 1.519(2) . ?
C2 C3 1.5577(19) . ?
C3 N4 1.4817(17) . ?
C3 C9 1.520(2) . ?
C3 C8 1.531(2) . ?
N4 C5 1.2887(19) . ?
N4 H4 0.8800 . ?
C5 C10 1.477(2) . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 H71 0.9800 . ?
C7 H72 0.9800 . ?
C7 H73 0.9800 . ?
C8 H81 0.9800 . ?
C8 H82 0.9800 . ?
C8 H83 0.9800 . ?
C9 H91 0.9800 . ?
C9 H92 0.9800 . ?
C9 H93 0.9800 . ?
C10 H101 0.9800 . ?
C10 H102 0.9800 . ?
C10 H103 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
Cl2 Te1 Cl2 180.0 . 5 ?
Cl2 Te1 Cl1 90.424(13) . . ?
Cl2 Te1 Cl1 89.574(13) 5 . ?
Cl2 Te1 Cl1 89.575(14) . 5 ?
Cl2 Te1 Cl1 90.427(13) 5 5 ?
Cl1 Te1 Cl1 180.0 . 5 ?
Cl2 Te1 Cl3 91.102(13) . . ?
Cl2 Te1 Cl3 88.897(13) 5 . ?
Cl1 Te1 Cl3 90.634(13) . . ?
Cl1 Te1 Cl3 89.367(13) 5 . ?
Cl2 Te1 Cl3 88.900(13) . 5 ?
Cl2 Te1 Cl3 91.101(13) 5 5 ?
Cl1 Te1 Cl3 89.366(13) . 5 ?
Cl1 Te1 Cl3 90.634(13) 5 5 ?
Cl3 Te1 Cl3 180.0 . 5 ?
O11 C12 N13 124.29(14) . . ?
O11 C12 H12 117.9 . . ?
N13 C12 H12 117.9 . . ?
C12 N13 C15 120.94(14) . . ?
C12 N13 C14 121.35(13) . . ?
C15 N13 C14 117.71(13) . . ?
N13 C14 H141 109.5 . . ?
N13 C14 H142 109.5 . . ?
H141 C14 H142 109.5 . . ?
N13 C14 H143 109.5 . . ?
H141 C14 H143 109.5 . . ?
H142 C14 H143 109.5 . . ?
N13 C15 H151 109.5 . . ?
N13 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
N13 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C5 O1 C2 107.36(10) . . ?
O1 C2 C6 107.73(11) . . ?
O1 C2 C7 104.63(11) . . ?
C6 C2 C7 111.61(12) . . ?
O1 C2 C3 101.41(10) . . ?
C6 C2 C3 115.25(12) . . ?
C7 C2 C3 114.82(12) . . ?
N4 C3 C9 110.06(12) . . ?
N4 C3 C8 107.37(11) . . ?
C9 C3 C8 110.89(12) . . ?
N4 C3 C2 99.64(11) . . ?
C9 C3 C2 114.01(12) . . ?
C8 C3 C2 114.06(12) . . ?
C5 N4 C3 111.31(12) . . ?
C5 N4 H4 124.3 . . ?
C3 N4 H4 124.3 . . ?
N4 C5 O1 114.03(13) . . ?
N4 C5 C10 127.05(13) . . ?
O1 C5 C10 118.92(13) . . ?
C2 C6 H61 109.5 . . ?
C2 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
C2 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
C2 C7 H71 109.5 . . ?
C2 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
C2 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
C3 C8 H81 109.5 . . ?
C3 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
C3 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?
C3 C9 H91 109.5 . . ?
C3 C9 H92 109.5 . . ?
H91 C9 H92 109.5 . . ?
C3 C9 H93 109.5 . . ?
H91 C9 H93 109.5 . . ?
H92 C9 H93 109.5 . . ?
C5 C10 H101 109.5 . . ?
C5 C10 H102 109.5 . . ?
H101 C10 H102 109.5 . . ?
C5 C10 H103 109.5 . . ?
H101 C10 H103 109.5 . . ?
H102 C10 H103 109.5 . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.069

