# 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 2019

####################################################################### 
# 
# 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_42richy
_database_code_depnum_ccdc_archive 'CCDC 1912124'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;UBB
Romania
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-06-21 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            'C21 H22 Cl N Te'
_chemical_formula_weight         451.44

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'
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      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                   9.6231(11)
_cell_length_b                   10.2676(12)
_cell_length_c                   11.9457(14)
_cell_angle_alpha                70.809(2)
_cell_angle_beta                 72.969(2)
_cell_angle_gamma                69.253(2)
_cell_volume                     1021.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2958
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.55
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.589
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7986
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0264
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         25.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3953
_reflns_number_gt                3594
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0300P)²+0.1523P] 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         3953
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.90522(2) 0.88215(2) 0.67667(2) 0.04364(9) Uani 1 1 d . . . . .
Cl1 Cl 0.06121(11) 0.12926(10) 0.60505(9) 0.0606(2) Uani 1 1 d . . . . .
N1 N 1.1615(4) 0.6842(3) 0.7648(3) 0.0671(9) Uani 1 1 d . . . . .
C1 C 0.8817(4) 0.8860(4) 0.8601(3) 0.0498(8) Uani 1 1 d . . . . .
C2 C 1.0118(4) 0.8277(4) 0.9097(3) 0.0569(9) Uani 1 1 d . . . . .
C3 C 0.9949(5) 0.8238(4) 1.0311(4) 0.0711(11) Uani 1 1 d . . . . .
H3 H 1.080201 0.785129 1.065890 0.085 Uiso 1 1 calc R U . . .
C4 C 0.8566(5) 0.8751(5) 1.1000(3) 0.0740(12) Uani 1 1 d . . . . .
H4 H 0.848872 0.869821 1.180768 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7307(5) 0.9337(5) 1.0507(4) 0.0775(12) Uani 1 1 d . . . . .
H5 H 0.636907 0.969337 1.097372 0.093 Uiso 1 1 calc R U . . .
C6 C 0.7426(4) 0.9402(5) 0.9289(3) 0.0657(10) Uani 1 1 d . . . . .
H6 H 0.656774 0.981162 0.894735 0.079 Uiso 1 1 calc R U . . .
C7 C 1.1651(4) 0.7777(4) 0.8328(4) 0.0700(11) Uani 1 1 d . . . . .
H7A H 1.195488 0.860403 0.776946 0.084 Uiso 1 1 calc R U . . .
H7B H 1.239367 0.725741 0.883997 0.084 Uiso 1 1 calc R U . . .
C8 C 1.1584(6) 0.5398(5) 0.8406(4) 0.1074(18) Uani 1 1 d . . . . .
H8A H 1.150014 0.484506 0.793106 0.161 Uiso 1 1 calc R U . . .
H8B H 1.072922 0.547344 0.906788 0.161 Uiso 1 1 calc R U . . .
H8C H 1.250178 0.493006 0.871562 0.161 Uiso 1 1 calc R U . . .
C9 C 1.2895(5) 0.6746(5) 0.6608(4) 0.0958(15) Uani 1 1 d . . . . .
H9A H 1.287912 0.769435 0.610251 0.144 Uiso 1 1 calc R U . . .
H9B H 1.280788 0.617445 0.615089 0.144 Uiso 1 1 calc R U . . .
H9C H 1.383080 0.630669 0.689276 0.144 Uiso 1 1 calc R U . . .
C10 C 0.6907(4) 1.0377(4) 0.6567(3) 0.0482(8) Uani 1 1 d . . . . .
C11 C 0.6696(4) 1.1765(4) 0.6607(4) 0.0637(10) Uani 1 1 d . . . . .
H11 H 0.746557 1.200274 0.674819 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5333(5) 1.2801(5) 0.6437(4) 0.0818(13) Uani 1 1 d . . . . .
H12 H 0.518633 1.373207 0.647516 0.098 Uiso 1 1 calc R U . . .
C13 C 0.4199(4) 1.2465(5) 0.6212(4) 0.0776(13) Uani 1 1 d . . . . .
H13 H 0.328494 1.316469 0.610131 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4414(4) 1.1116(5) 0.6154(3) 0.0717(12) Uani 1 1 d . . . . .
H14 H 0.364706 1.089234 0.599507 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5771(4) 1.0054(4) 0.6328(3) 0.0602(9) Uani 1 1 d . . . . .
H15 H 0.590787 0.912853 0.628196 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8182(4) 0.7016(4) 0.7275(3) 0.0588(9) Uani 1 1 d . . . . .
C17 C 0.7068(6) 0.6772(5) 0.8260(4) 0.0865(14) Uani 1 1 d . . . . .
H17 H 0.664219 0.741453 0.874800 0.104 Uiso 1 1 calc R U . . .
C18 C 0.6565(7) 0.5571(6) 0.8539(5) 0.1074(18) Uani 1 1 d . . . . .
H18 H 0.577712 0.543698 0.919672 0.129 Uiso 1 1 calc R U . . .
C19 C 0.7204(7) 0.4590(5) 0.7869(5) 0.1045(18) Uani 1 1 d . . . . .
H19 H 0.686867 0.378050 0.807278 0.125 Uiso 1 1 calc R U . . .
C20 C 0.8354(8) 0.4801(5) 0.6884(5) 0.116(2) Uani 1 1 d . . . . .
H20 H 0.880644 0.412967 0.642338 0.139 Uiso 1 1 calc R U . . .
C21 C 0.8839(6) 0.6020(5) 0.6581(4) 0.0935(16) Uani 1 1 d . . . . .
H21 H 0.960614 0.616910 0.590895 0.112 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 C16 2.138(4) . ?
Te1 C10 2.138(3) . ?
Te1 C1 2.148(3) . ?
N1 C7 1.461(5) . ?
N1 C8 1.467(5) . ?
N1 C9 1.472(5) . ?
C1 C6 1.381(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.400(5) . ?
C2 C7 1.505(5) . ?
C3 C4 1.369(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.374(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.362(5) . ?
C16 C21 1.387(6) . ?
C17 C18 1.387(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.355(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

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
C16 Te1 C10 94.25(14) . . ?
C16 Te1 C1 94.02(13) . . ?
C10 Te1 C1 93.89(12) . . ?
C7 N1 C8 112.6(4) . . ?
C7 N1 C9 111.3(4) . . ?
C8 N1 C9 110.3(4) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 Te1 121.8(3) . . ?
C2 C1 Te1 117.8(2) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 C7 120.6(3) . . ?
C3 C2 C7 121.6(3) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C2 110.7(3) . . ?
N1 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.3(3) . . ?
C15 C10 Te1 121.7(3) . . ?
C11 C10 Te1 118.8(3) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.9(4) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 Te1 123.5(3) . . ?
C21 C16 Te1 117.5(3) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.3(5) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?

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
C6 C1 C2 C3 1.4(5) . . . . ?
Te1 C1 C2 C3 -176.9(3) . . . . ?
C6 C1 C2 C7 -175.8(4) . . . . ?
Te1 C1 C2 C7 5.9(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C7 C2 C3 C4 177.0(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
Te1 C1 C6 C5 176.5(3) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C8 N1 C7 C2 -75.1(4) . . . . ?
C9 N1 C7 C2 160.5(3) . . . . ?
C1 C2 C7 N1 -49.4(5) . . . . ?
C3 C2 C7 N1 133.5(4) . . . . ?
C15 C10 C11 C12 1.6(6) . . . . ?
Te1 C10 C11 C12 177.7(3) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C11 C10 C15 C14 -1.3(5) . . . . ?
Te1 C10 C15 C14 -177.3(3) . . . . ?
C13 C14 C15 C10 0.2(6) . . . . ?
C21 C16 C17 C18 -2.1(7) . . . . ?
Te1 C16 C17 C18 -179.6(4) . . . . ?
C16 C17 C18 C19 2.4(9) . . . . ?
C17 C18 C19 C20 -1.0(9) . . . . ?
C18 C19 C20 C21 -0.6(9) . . . . ?
C17 C16 C21 C20 0.5(7) . . . . ?
Te1 C16 C21 C20 178.1(4) . . . . ?
C19 C20 C21 C16 0.9(9) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_262RICH
_database_code_depnum_ccdc_archive 'CCDC 1912131'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;UBB
Romania
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-06-21 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         'C24 H29 N2 Te, I '
_chemical_formula_sum            'C24 H29 I N2 Te'
_chemical_formula_weight         599.99

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   15.6120(12)
_cell_length_b                   10.4144(8)
_cell_length_c                   16.0155(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.8820(10)
_cell_angle_gamma                90
_cell_volume                     2432.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6791
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.503
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19053
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4959
_reflns_number_gt                4588
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0257P)²+3.2604P] 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         4959
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_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
C10 C 0.5177(3) 0.2341(4) 0.2667(3) 0.0412(9) Uani 1 1 d . . . . .
C11 C 0.5158(3) 0.1249(4) 0.2167(3) 0.0456(10) Uani 1 1 d . . . . .
C12 C 0.5549(3) 0.0125(5) 0.2621(4) 0.0627(14) Uani 1 1 d . . . . .
H12 H 0.554080 -0.062230 0.230005 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5945(4) 0.0117(6) 0.3537(5) 0.0758(18) Uani 1 1 d . . . . .
H13 H 0.621359 -0.063219 0.383120 0.091 Uiso 1 1 calc R U . . .
C14 C 0.5948(4) 0.1205(6) 0.4021(4) 0.0708(16) Uani 1 1 d . . . . .
H14 H 0.620974 0.118629 0.464171 0.085 Uiso 1 1 calc R U . . .
C15 C 0.5566(3) 0.2323(5) 0.3593(3) 0.0560(12) Uani 1 1 d . . . . .
H15 H 0.556797 0.306085 0.392062 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4748(3) 0.1275(5) 0.1162(3) 0.0542(12) Uani 1 1 d . . . . .
H16A H 0.517894 0.166172 0.092500 0.065 Uiso 1 1 calc R U . . .
H16B H 0.462680 0.040443 0.093511 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3151(3) 0.1286(5) 0.0991(4) 0.0648(14) Uani 1 1 d . . . . .
H18A H 0.260479 0.180061 0.080659 0.097 Uiso 1 1 calc R U . . .
H18B H 0.331440 0.106290 0.161022 0.097 Uiso 1 1 calc R U . . .
H18C H 0.304287 0.051786 0.063760 0.097 Uiso 1 1 calc R U . . .
C17 C 0.3655(4) 0.2426(6) -0.0057(3) 0.0729(16) Uani 1 1 d . . . . .
H17A H 0.357920 0.168713 -0.043534 0.109 Uiso 1 1 calc R U . . .
H17B H 0.413585 0.295839 -0.010870 0.109 Uiso 1 1 calc R U . . .
H17C H 0.309330 0.290444 -0.023580 0.109 Uiso 1 1 calc R U . . .
C1 C 0.5284(3) 0.5301(4) 0.3102(3) 0.0490(11) Uani 1 1 d . . . . .
C6 C 0.4721(4) 0.5968(5) 0.3439(4) 0.0675(14) Uani 1 1 d . . . . .
H6 H 0.408799 0.588815 0.317734 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5105(6) 0.6761(6) 0.4175(4) 0.087(2) Uani 1 1 d . . . . .
H5 H 0.472967 0.720395 0.441521 0.104 Uiso 1 1 calc R U . . .
C4 C 0.6024(6) 0.6886(6) 0.4540(4) 0.092(2) Uani 1 1 d . . . . .
H4 H 0.627610 0.741014 0.503744 0.111 Uiso 1 1 calc R U . . .
C3 C 0.6594(5) 0.6261(6) 0.4195(4) 0.0784(19) Uani 1 1 d . . . . .
H3 H 0.722427 0.638454 0.444573 0.094 Uiso 1 1 calc R U . . .
C2 C 0.6230(4) 0.5440(5) 0.3469(3) 0.0607(13) Uani 1 1 d . . . . .
C7 C 0.6884(3) 0.4650(6) 0.3174(4) 0.0703(16) Uani 1 1 d . . . . .
H7A H 0.744006 0.514113 0.327446 0.084 Uiso 1 1 calc R U . . .
H7B H 0.704998 0.388162 0.353925 0.084 Uiso 1 1 calc R U . . .
C9 C 0.6514(4) 0.5326(5) 0.1641(4) 0.0681(15) Uani 1 1 d . . . . .
H9A H 0.619116 0.605027 0.175563 0.102 Uiso 1 1 calc R U . . .
H9B H 0.621902 0.505260 0.103277 0.102 Uiso 1 1 calc R U . . .
H9C H 0.713550 0.556620 0.173833 0.102 Uiso 1 1 calc R U . . .
C8 C 0.7004(4) 0.3172(5) 0.2079(5) 0.0792(18) Uani 1 1 d . . . . .
H8A H 0.764580 0.337217 0.226949 0.119 Uiso 1 1 calc R U . . .
H8B H 0.677727 0.297343 0.145276 0.119 Uiso 1 1 calc R U . . .
H8C H 0.691696 0.244541 0.240907 0.119 Uiso 1 1 calc R U . . .
C19 C 0.3368(3) 0.4026(4) 0.2097(3) 0.0438(10) Uani 1 1 d . . . . .
C20 C 0.2661(3) 0.4695(5) 0.1483(3) 0.0520(11) Uani 1 1 d . . . . .
H20 H 0.276249 0.517080 0.103512 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1793(3) 0.4648(6) 0.1541(4) 0.0653(14) Uani 1 1 d . . . . .
H21 H 0.131099 0.509657 0.113025 0.078 Uiso 1 1 calc R U . . .
C22 C 0.1646(4) 0.3948(6) 0.2198(4) 0.0689(16) Uani 1 1 d . . . . .
H22 H 0.106465 0.392109 0.223389 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2355(4) 0.3284(6) 0.2805(4) 0.0768(17) Uani 1 1 d . . . . .
H23 H 0.225231 0.280304 0.324941 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3215(4) 0.3327(6) 0.2757(4) 0.0680(15) Uani 1 1 d . . . . .
H24 H 0.369573 0.288210 0.317294 0.082 Uiso 1 1 calc R U . . .
I1 I 0.40753(3) 0.72162(3) 0.07159(3) 0.06426(12) Uani 1 1 d . . . . .
N2 N 0.3895(2) 0.2011(4) 0.0869(2) 0.0460(9) Uani 1 1 d . . . . .
N1 N 0.6506(2) 0.4278(3) 0.2242(3) 0.0513(10) Uani 1 1 d . . . . .
Te1 Te 0.46788(2) 0.40716(3) 0.19571(2) 0.03652(9) 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
C10 C11 1.386(6) . ?
C10 C15 1.387(6) . ?
C10 Te1 2.125(4) . ?
C11 C12 1.398(6) . ?
C11 C16 1.505(7) . ?
C12 C13 1.375(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N2 1.461(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 N2 1.456(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 N2 1.459(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 C6 1.373(7) . ?
C1 C2 1.389(7) . ?
C1 Te1 2.158(4) . ?
C6 C5 1.387(8) . ?
C6 H6 0.9300 . ?
C5 C4 1.349(10) . ?
C5 H5 0.9300 . ?
C4 C3 1.368(10) . ?
C4 H4 0.9300 . ?
C3 C2 1.391(8) . ?
C3 H3 0.9300 . ?
C2 C7 1.513(8) . ?
C7 N1 1.449(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 N1 1.458(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 N1 1.464(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C19 C24 1.372(6) . ?
C19 C20 1.377(6) . ?
C19 Te1 2.137(4) . ?
C20 C21 1.392(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
C11 C10 C15 121.2(4) . . ?
C11 C10 Te1 117.3(3) . . ?
C15 C10 Te1 121.4(3) . . ?
C10 C11 C12 118.1(5) . . ?
C10 C11 C16 121.1(4) . . ?
C12 C11 C16 120.7(5) . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
N2 C16 C11 110.2(4) . . ?
N2 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C1 C2 120.9(5) . . ?
C6 C1 Te1 119.1(4) . . ?
C2 C1 Te1 120.0(4) . . ?
C1 C6 C5 119.5(6) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C5 C6 119.7(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C3 118.3(6) . . ?
C1 C2 C7 123.0(5) . . ?
C3 C2 C7 118.4(5) . . ?
N1 C7 C2 113.2(4) . . ?
N1 C7 H7A 108.9 . . ?
C2 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C19 C20 120.3(4) . . ?
C24 C19 Te1 121.9(4) . . ?
C20 C19 Te1 117.8(3) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.1(5) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C18 N2 C17 111.2(4) . . ?
C18 N2 C16 111.4(4) . . ?
C17 N2 C16 110.9(4) . . ?
C7 N1 C9 112.6(4) . . ?
C7 N1 C8 110.2(4) . . ?
C9 N1 C8 110.0(4) . . ?
C10 Te1 C19 96.11(16) . . ?
C10 Te1 C1 94.74(17) . . ?
C19 Te1 C1 94.02(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C10 C11 C12 -0.4(6) . . . . ?
Te1 C10 C11 C12 175.0(3) . . . . ?
C15 C10 C11 C16 -179.1(4) . . . . ?
Te1 C10 C11 C16 -3.7(5) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C16 C11 C12 C13 178.2(4) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C14 C15 C10 0.0(8) . . . . ?
C11 C10 C15 C14 0.7(7) . . . . ?
Te1 C10 C15 C14 -174.6(4) . . . . ?
C10 C11 C16 N2 -42.3(6) . . . . ?
C12 C11 C16 N2 139.0(4) . . . . ?
C2 C1 C6 C5 -2.0(8) . . . . ?
Te1 C1 C6 C5 -180.0(4) . . . . ?
C1 C6 C5 C4 1.2(9) . . . . ?
C6 C5 C4 C3 0.9(10) . . . . ?
C5 C4 C3 C2 -2.1(10) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
Te1 C1 C2 C3 178.7(4) . . . . ?
C6 C1 C2 C7 174.8(5) . . . . ?
Te1 C1 C2 C7 -7.2(6) . . . . ?
C4 C3 C2 C1 1.3(8) . . . . ?
C4 C3 C2 C7 -173.1(5) . . . . ?
C1 C2 C7 N1 30.8(7) . . . . ?
C3 C2 C7 N1 -155.1(5) . . . . ?
C24 C19 C20 C21 -0.1(7) . . . . ?
Te1 C19 C20 C21 178.0(4) . . . . ?
C19 C20 C21 C22 -0.1(8) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C20 C19 C24 C23 0.5(8) . . . . ?
Te1 C19 C24 C23 -177.6(5) . . . . ?
C22 C23 C24 C19 -0.6(9) . . . . ?
C11 C16 N2 C18 -75.2(5) . . . . ?
C11 C16 N2 C17 160.3(4) . . . . ?
C2 C7 N1 C9 77.3(5) . . . . ?
C2 C7 N1 C8 -159.6(4) . . . . ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_737r
_database_code_depnum_ccdc_archive 'CCDC 1912129'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-06-21 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            'C27 H36 Cl N3 O Te'
_chemical_formula_weight         581.64

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   13.3319(14)
_cell_length_b                   13.3319(14)
_cell_length_c                   13.020(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2004.2(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1912
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      18.17
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.237
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            7026
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1822
_reflns_number_gt                1803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0156P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1822
_refine_ls_number_parameters     117
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.0729(5) 0.9137(5) 0.3199(4) 0.0335(12) Uani 1 1 d . . . . .
C2 C 0.1619(5) 0.9065(5) 0.2741(5) 0.0392(13) Uani 1 1 d . . . . .
C3 C 0.2083(6) 0.8469(5) 0.3250(6) 0.0503(16) Uani 1 1 d . . . . .
H3 H 0.268088 0.840470 0.294704 0.032(14) Uiso 1 1 calc R . . . .
C4 C 0.1662(6) 0.7971(6) 0.4202(5) 0.0548(18) Uani 1 1 d . . . . .
H4 H 0.197393 0.757226 0.453524 0.060(19) Uiso 1 1 calc R . . . .
C5 C 0.0789(6) 0.8066(6) 0.4648(5) 0.0491(16) Uani 1 1 d . . . . .
H5 H 0.051021 0.773635 0.528887 0.046(17) Uiso 1 1 calc R . . . .
C6 C 0.0313(6) 0.8650(5) 0.4156(5) 0.0408(14) Uani 1 1 d . . . . .
H6 H -0.028089 0.871572 0.446394 0.06(2) Uiso 1 1 calc R . . . .
C7 C 0.2082(5) 0.9614(5) 0.1706(5) 0.0445(15) Uani 1 1 d . . . . .
H7A H 0.280434 0.962938 0.157026 0.049(17) Uiso 1 1 calc R . . . .
H7B H 0.153309 0.915347 0.117483 0.057(19) Uiso 1 1 calc R . . . .
C8 C 0.3257(6) 1.1565(6) 0.2297(5) 0.0542(17) Uani 1 1 d . . . . .
H8A H 0.394908 1.162143 0.201505 0.09(3) Uiso 1 1 calc R . . . .
H8B H 0.314689 1.127063 0.298509 0.059(19) Uiso 1 1 calc R . . . .
H8C H 0.332850 1.231823 0.230397 0.06(2) Uiso 1 1 calc R . . . .
C9 C 0.2433(7) 1.1226(7) 0.0611(5) 0.0580(18) Uani 1 1 d . . . . .
H9A H 0.253755 1.199271 0.061206 0.06(2) Uiso 1 1 calc R . . . .
H9B H 0.176058 1.072273 0.021167 0.06(2) Uiso 1 1 calc R . . . .
H9C H 0.310243 1.124570 0.031600 0.04(3) Uiso 1 1 calc R . . . .
Cl1 Cl 0.333333 0.666667 0.5368(3) 0.0529(10) Uani 1 3 d S T P . .
N1 N 0.2275(4) 1.0791(5) 0.1673(4) 0.0383(11) Uani 1 1 d . . . . .
O1 O 0.333333 0.666667 0.3015(10) 0.097(5) Uani 1 3 d GS T P . .
Te1 Te 0.000000 1.000000 0.23580(2) 0.02920(16) Uani 1 3 d S T P . .


_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
C1 C2 1.373(9) . ?
C1 C6 1.386(8) . ?
C1 Te1 2.141(5) . ?
C2 C3 1.395(9) . ?
C2 C7 1.511(9) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.457(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.445(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.474(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C2 C1 C6 121.0(6) . . ?
C2 C1 Te1 117.1(4) . . ?
C6 C1 Te1 121.9(5) . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 C7 120.7(5) . . ?
C3 C2 C7 120.6(6) . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(6) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
N1 C7 C2 110.9(5) . . ?
N1 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 N1 C7 111.3(5) . . ?
C8 N1 C9 110.3(5) . . ?
C7 N1 C9 111.4(5) . . ?
C1 Te1 C1 96.2(2) . 2_675 ?
C1 Te1 C1 96.2(2) . 3_465 ?
C1 Te1 C1 96.2(2) 2_675 3_465 ?

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
C6 C1 C2 C3 1.4(9) . . . . ?
Te1 C1 C2 C3 -177.5(4) . . . . ?
C6 C1 C2 C7 -179.0(5) . . . . ?
Te1 C1 C2 C7 2.1(8) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C7 C2 C3 C4 179.7(6) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C4 C5 C6 C1 0.2(10) . . . . ?
C2 C1 C6 C5 -1.2(10) . . . . ?
Te1 C1 C6 C5 177.7(5) . . . . ?
C1 C2 C7 N1 46.7(8) . . . . ?
C3 C2 C7 N1 -133.7(6) . . . . ?
C2 C7 N1 C8 71.3(6) . . . . ?
C2 C7 N1 C9 -165.3(5) . . . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_63richy
_database_code_depnum_ccdc_archive 'CCDC 1912126'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-06-21 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            'C43 H46 Cl4 N2 Te2'
_chemical_formula_weight         987.82

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0570(7)
_cell_length_b                   27.374(2)
_cell_length_c                   17.6459(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.215(2)
_cell_angle_gamma                90
_cell_volume                     4371.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5700
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.19
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.610
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34994
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.374
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8937
_reflns_number_gt                7191
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0385P)²+10.2410P] 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         8937
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_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
C36 C 0.5073(7) 0.6626(3) 0.6679(4) 0.0598(18) Uani 1 1 d . . . . .
H36 H 0.503511 0.667417 0.720005 0.072 Uiso 1 1 calc R U . . .
Te1 Te 0.86787(4) 0.53952(2) 0.74613(2) 0.04006(12) Uani 1 1 d . . . . .
Te2 Te 0.82674(4) 0.69603(2) 0.69590(2) 0.04324(12) Uani 1 1 d . . . . .
Cl1 Cl 0.99288(18) 0.61150(6) 0.61680(9) 0.0570(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7052(2) 0.62886(7) 0.83670(10) 0.0616(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4733(4) 0.82562(18) 0.5190(2) 0.1744(17) Uani 1 1 d . . . . .
Cl4 Cl 0.3094(5) 0.8986(2) 0.5901(3) 0.213(2) Uani 1 1 d . . . . .
N1 N 0.6729(6) 0.49524(19) 0.6403(3) 0.0558(14) Uani 1 1 d . . . . .
N2 N 1.0409(8) 0.7525(3) 0.7785(4) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.9872(7) 0.4882(2) 0.6807(4) 0.0501(16) Uani 1 1 d . . . . .
C2 C 0.9268(8) 0.4770(2) 0.6086(4) 0.0555(18) Uani 1 1 d . . . . .
C3 C 1.0029(12) 0.4456(3) 0.5637(5) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.963421 0.437302 0.515951 0.094 Uiso 1 1 calc R U . . .
C4 C 1.1360(12) 0.4262(3) 0.5879(6) 0.094(3) Uani 1 1 d . . . . .
H4 H 1.186916 0.405641 0.556090 0.113 Uiso 1 1 calc R U . . .
C5 C 1.1944(9) 0.4368(3) 0.6585(6) 0.084(3) Uani 1 1 d . . . . .
H5 H 1.283790 0.423017 0.674942 0.101 Uiso 1 1 calc R U . . .
C6 C 1.1191(8) 0.4687(2) 0.7063(5) 0.0621(19) Uani 1 1 d . . . . .
H6 H 1.158341 0.476411 0.754291 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7814(9) 0.4986(3) 0.5829(4) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.795561 0.532636 0.569784 0.080 Uiso 1 1 calc R U . . .
H7AB H 0.744969 0.481643 0.537663 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6225(9) 0.4449(3) 0.6494(5) 0.071(2) Uani 1 1 d . . . . .
H8A H 0.563135 0.435401 0.605636 0.107 Uiso 1 1 calc R U . . .
H8B H 0.564838 0.442564 0.693808 0.107 Uiso 1 1 calc R U . . .
H8C H 0.706513 0.423581 0.654837 0.107 Uiso 1 1 calc R U . . .
C9 C 0.5488(10) 0.5282(3) 0.6270(6) 0.093(3) Uani 1 1 d . . . . .
H9A H 0.584206 0.561167 0.624685 0.140 Uiso 1 1 calc R U . . .
H9B H 0.481853 0.525162 0.667568 0.140 Uiso 1 1 calc R U . . .
H9C H 0.498466 0.519903 0.579843 0.140 Uiso 1 1 calc R U . . .
C10 C 1.0535(7) 0.5534(2) 0.8221(4) 0.0465(15) Uani 1 1 d . . . . .
C11 C 1.0638(9) 0.5350(3) 0.8940(4) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.987454 0.516245 0.912322 0.091 Uiso 1 1 calc R U . . .
C12 C 1.1886(10) 0.5445(4) 0.9395(5) 0.088(3) Uani 1 1 d . . . . .
H12 H 1.195920 0.532021 0.988548 0.106 Uiso 1 1 calc R U . . .
C13 C 1.3008(8) 0.5720(3) 0.9126(5) 0.072(2) Uani 1 1 d . . . . .
H13 H 1.384000 0.578503 0.943529 0.087 Uiso 1 1 calc R U . . .
C14 C 1.2913(8) 0.5897(3) 0.8420(5) 0.072(2) Uani 1 1 d . . . . .
H14 H 1.368894 0.607883 0.823492 0.086 Uiso 1 1 calc R U . . .
C15 C 1.1672(8) 0.5812(3) 0.7966(5) 0.072(2) Uani 1 1 d . . . . .
H15 H 1.160294 0.594460 0.748075 0.087 Uiso 1 1 calc R U . . .
C16 C 0.7654(7) 0.4867(2) 0.8149(3) 0.0455(14) Uani 1 1 d . . . . .
C17 C 0.6306(7) 0.4996(3) 0.8438(4) 0.0587(18) Uani 1 1 d . . . . .
H17 H 0.596922 0.531666 0.839520 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5464(8) 0.4648(3) 0.8788(5) 0.074(2) Uani 1 1 d . . . . .
H18 H 0.456723 0.473589 0.898857 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5945(9) 0.4172(3) 0.8844(4) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.536735 0.393696 0.907052 0.084 Uiso 1 1 calc R U . . .
C20 C 0.7276(9) 0.4048(3) 0.8562(4) 0.0650(19) Uani 1 1 d . . . . .
H20 H 0.761286 0.372835 0.860642 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8125(8) 0.4393(2) 0.8214(4) 0.0549(16) Uani 1 1 d . . . . .
H21 H 0.902630 0.430247 0.802147 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7123(7) 0.7540(2) 0.7479(4) 0.0553(17) Uani 1 1 d . . . . .
C23 C 0.7756(12) 0.7720(3) 0.8137(5) 0.095(3) Uani 1 1 d . . . . .
C24 C 0.7043(15) 0.8094(4) 0.8520(7) 0.133(5) Uani 1 1 d . . . . .
H24 H 0.743703 0.820952 0.898005 0.160 Uiso 1 1 calc R U . . .
C25 C 0.5766(13) 0.8288(4) 0.8214(8) 0.112(4) Uani 1 1 d . . . . .
H25 H 0.529143 0.853585 0.847130 0.135 Uiso 1 1 calc R U . . .
C26 C 0.5197(10) 0.8131(3) 0.7562(7) 0.096(3) Uani 1 1 d . . . . .
H26 H 0.434549 0.827583 0.735333 0.115 Uiso 1 1 calc R U . . .
C27 C 0.5860(9) 0.7751(3) 0.7185(5) 0.077(2) Uani 1 1 d . . . . .
H27 H 0.544280 0.763898 0.672736 0.093 Uiso 1 1 calc R U . . .
C28 C 0.9278(14) 0.7531(4) 0.8414(6) 0.117(4) Uani 1 1 d . . . . .
H28A H 0.917223 0.720200 0.861053 0.141 Uiso 1 1 calc R U . . .
H28B H 0.965081 0.773590 0.882693 0.141 Uiso 1 1 calc R U . . .
C29 C 1.0736(11) 0.8030(3) 0.7631(6) 0.108(3) Uani 1 1 d . . . . .
H29A H 1.130429 0.805172 0.718472 0.162 Uiso 1 1 calc R U . . .
H29B H 1.129070 0.816701 0.805464 0.162 Uiso 1 1 calc R U . . .
H29C H 0.982924 0.820814 0.755302 0.162 Uiso 1 1 calc R U . . .
C30 C 1.1645(11) 0.7228(4) 0.8093(7) 0.125(4) Uani 1 1 d . . . . .
H30A H 1.131291 0.689912 0.817129 0.188 Uiso 1 1 calc R U . . .
H30B H 1.199937 0.736334 0.856791 0.188 Uiso 1 1 calc R U . . .
H30C H 1.242813 0.722683 0.774211 0.188 Uiso 1 1 calc R U . . .
C31 C 0.6365(7) 0.6717(2) 0.6314(4) 0.0471(15) Uani 1 1 d . . . . .
C32 C 0.6431(7) 0.6643(2) 0.5547(4) 0.0552(17) Uani 1 1 d . . . . .
H32 H 0.730450 0.669917 0.530065 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5184(9) 0.6484(3) 0.5145(4) 0.070(2) Uani 1 1 d . . . . .
H33 H 0.522397 0.643431 0.462509 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3888(8) 0.6397(3) 0.5498(5) 0.070(2) Uani 1 1 d . . . . .
H34 H 0.305332 0.629426 0.521879 0.084 Uiso 1 1 calc R U . . .
C35 C 0.3833(7) 0.6464(3) 0.6271(5) 0.070(2) Uani 1 1 d . . . . .
H35 H 0.296466 0.639935 0.651755 0.083 Uiso 1 1 calc R U . . .
C37 C 0.9088(7) 0.7394(2) 0.6060(4) 0.0567(17) Uani 1 1 d . . . . .
C38 C 0.8237(9) 0.7707(3) 0.5653(4) 0.068(2) Uani 1 1 d . . . . .
H38 H 0.725139 0.774589 0.576961 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8798(13) 0.7972(3) 0.5065(5) 0.088(3) Uani 1 1 d . . . . .
H39 H 0.818772 0.818551 0.478865 0.106 Uiso 1 1 calc R U . . .
C40 C 1.0193(16) 0.7924(4) 0.4892(7) 0.124(4) Uani 1 1 d . . . . .
H40 H 1.057751 0.811692 0.451291 0.148 Uiso 1 1 calc R U . . .
C41 C 1.1056(14) 0.7599(6) 0.5259(10) 0.183(7) Uani 1 1 d . . . . .
H41 H 1.201839 0.755102 0.511010 0.219 Uiso 1 1 calc R U . . .
C42 C 1.0522(12) 0.7327(4) 0.5873(7) 0.133(5) Uani 1 1 d . . . . .
H42 H 1.113160 0.710929 0.614070 0.160 Uiso 1 1 calc R U . . .
C43 C 0.3757(17) 0.8791(6) 0.5161(8) 0.173(6) Uani 1 1 d . . . . .
H43A H 0.440115 0.904257 0.497199 0.208 Uiso 1 1 calc R U . . .
H43B H 0.294981 0.875196 0.478870 0.208 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
C36 C31 1.381(9) . ?
C36 C35 1.384(9) . ?
C36 H36 0.9300 . ?
Te1 C16 2.124(6) . ?
Te1 C1 2.138(6) . ?
Te1 C10 2.143(6) . ?
Te2 C22 2.124(6) . ?
Te2 C31 2.134(6) . ?
Te2 C37 2.137(7) . ?
Cl3 C43 1.710(14) . ?
Cl4 C43 1.553(15) . ?
N1 C7 1.441(9) . ?
N1 C9 1.453(9) . ?
N1 C8 1.464(8) . ?
N2 C29 1.442(10) . ?
N2 C30 1.471(11) . ?
N2 C28 1.540(13) . ?
C1 C6 1.369(9) . ?
C1 C2 1.399(9) . ?
C2 C3 1.374(10) . ?
C2 C7 1.497(10) . ?
C3 C4 1.370(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.408(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.363(9) . ?
C10 C15 1.371(9) . ?
C11 C12 1.386(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.337(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.370(9) . ?
C16 C17 1.387(9) . ?
C17 C18 1.382(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.366(10) . ?
C22 C23 1.367(11) . ?
C23 C24 1.398(13) . ?
C23 C28 1.535(14) . ?
C24 C25 1.365(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.315(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.372(9) . ?
C32 C33 1.381(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(11) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.342(9) . ?
C37 C42 1.365(12) . ?
C38 C39 1.379(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.318(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.335(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.413(15) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?

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
C31 C36 C35 120.0(7) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C16 Te1 C1 95.8(2) . . ?
C16 Te1 C10 96.5(2) . . ?
C1 Te1 C10 93.1(2) . . ?
C22 Te2 C31 93.8(2) . . ?
C22 Te2 C37 95.4(3) . . ?
C31 Te2 C37 94.2(3) . . ?
C7 N1 C9 113.0(6) . . ?
C7 N1 C8 111.2(6) . . ?
C9 N1 C8 111.1(6) . . ?
C29 N2 C30 116.2(8) . . ?
C29 N2 C28 105.8(8) . . ?
C30 N2 C28 104.9(8) . . ?
C6 C1 C2 121.4(6) . . ?
C6 C1 Te1 122.1(5) . . ?
C2 C1 Te1 116.5(5) . . ?
C3 C2 C1 118.3(8) . . ?
C3 C2 C7 121.8(7) . . ?
C1 C2 C7 119.9(6) . . ?
C4 C3 C2 121.1(9) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.7(8) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N1 C7 C2 112.1(6) . . ?
N1 C7 H7A 109.2 . . ?
C2 C7 H7A 109.2 . . ?
N1 C7 H7AB 109.2 . . ?
C2 C7 H7AB 109.2 . . ?
H7A C7 H7AB 107.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.0(6) . . ?
C11 C10 Te1 122.7(5) . . ?
C15 C10 Te1 118.3(5) . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.7(7) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C21 C16 C17 119.1(6) . . ?
C21 C16 Te1 123.5(5) . . ?
C17 C16 Te1 116.5(5) . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.6(7) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.6(7) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C27 C22 C23 119.3(7) . . ?
C27 C22 Te2 124.6(6) . . ?
C23 C22 Te2 116.1(6) . . ?
C22 C23 C24 119.2(9) . . ?
C22 C23 C28 119.4(8) . . ?
C24 C23 C28 121.3(9) . . ?
C25 C24 C23 119.7(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 121.0(9) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.3(10) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.5(9) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C28 N2 112.8(8) . . ?
C23 C28 H28A 109.0 . . ?
N2 C28 H28A 109.0 . . ?
C23 C28 H28B 109.0 . . ?
N2 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.2(6) . . ?
C32 C31 Te2 120.5(5) . . ?
C36 C31 Te2 119.2(5) . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 121.3(7) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C38 C37 C42 119.2(7) . . ?
C38 C37 Te2 122.9(5) . . ?
C42 C37 Te2 117.9(6) . . ?
C37 C38 C39 121.2(8) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 120.5(10) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.1(10) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.8(11) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 118.2(10) . . ?
C37 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
Cl4 C43 Cl3 119.1(8) . . ?
Cl4 C43 H43A 107.6 . . ?
Cl3 C43 H43A 107.6 . . ?
Cl4 C43 H43B 107.6 . . ?
Cl3 C43 H43B 107.5 . . ?
H43A C43 H43B 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(10) . . . . ?
Te1 C1 C2 C3 177.6(5) . . . . ?
C6 C1 C2 C7 179.4(6) . . . . ?
Te1 C1 C2 C7 -3.4(8) . . . . ?
C1 C2 C3 C4 -1.2(11) . . . . ?
C7 C2 C3 C4 179.9(7) . . . . ?
C2 C3 C4 C5 1.7(12) . . . . ?
C3 C4 C5 C6 -1.3(12) . . . . ?
C2 C1 C6 C5 -0.1(10) . . . . ?
Te1 C1 C6 C5 -177.1(5) . . . . ?
C4 C5 C6 C1 0.5(11) . . . . ?
C9 N1 C7 C2 162.3(6) . . . . ?
C8 N1 C7 C2 -72.0(7) . . . . ?
C3 C2 C7 N1 133.1(7) . . . . ?
C1 C2 C7 N1 -45.8(8) . . . . ?
C15 C10 C11 C12 -0.4(12) . . . . ?
Te1 C10 C11 C12 178.5(7) . . . . ?
C10 C11 C12 C13 0.0(14) . . . . ?
C11 C12 C13 C14 -0.5(14) . . . . ?
C12 C13 C14 C15 1.4(13) . . . . ?
C11 C10 C15 C14 1.3(12) . . . . ?
Te1 C10 C15 C14 -177.6(6) . . . . ?
C13 C14 C15 C10 -1.9(13) . . . . ?
C21 C16 C17 C18 0.3(10) . . . . ?
Te1 C16 C17 C18 169.9(6) . . . . ?
C16 C17 C18 C19 -0.9(12) . . . . ?
C17 C18 C19 C20 1.3(13) . . . . ?
C18 C19 C20 C21 -1.1(12) . . . . ?
C17 C16 C21 C20 -0.1(10) . . . . ?
Te1 C16 C21 C20 -168.9(5) . . . . ?
C19 C20 C21 C16 0.5(11) . . . . ?
C27 C22 C23 C24 4.1(15) . . . . ?
Te2 C22 C23 C24 -178.5(9) . . . . ?
C27 C22 C23 C28 -171.9(9) . . . . ?
Te2 C22 C23 C28 5.5(12) . . . . ?
C22 C23 C24 C25 -2.9(18) . . . . ?
C28 C23 C24 C25 173.1(11) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 2.3(18) . . . . ?
C23 C22 C27 C26 -2.3(13) . . . . ?
Te2 C22 C27 C26 -179.5(6) . . . . ?
C25 C26 C27 C22 -1.0(14) . . . . ?
C22 C23 C28 N2 47.8(13) . . . . ?
C24 C23 C28 N2 -128.1(11) . . . . ?
C29 N2 C28 C23 70.2(9) . . . . ?
C30 N2 C28 C23 -166.5(8) . . . . ?
C35 C36 C31 C32 -0.6(10) . . . . ?
C35 C36 C31 Te2 -179.3(5) . . . . ?
C36 C31 C32 C33 1.0(10) . . . . ?
Te2 C31 C32 C33 179.7(5) . . . . ?
C31 C32 C33 C34 -0.3(11) . . . . ?
C32 C33 C34 C35 -0.9(12) . . . . ?
C33 C34 C35 C36 1.3(12) . . . . ?
C31 C36 C35 C34 -0.6(12) . . . . ?
C42 C37 C38 C39 -1.9(13) . . . . ?
Te2 C37 C38 C39 -178.4(6) . . . . ?
C37 C38 C39 C40 -0.3(14) . . . . ?
C38 C39 C40 C41 3.5(19) . . . . ?
C39 C40 C41 C42 -5(2) . . . . ?
C38 C37 C42 C41 0.9(18) . . . . ?
Te2 C37 C42 C41 177.6(11) . . . . ?
C40 C41 C42 C37 2(2) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_154ale
_database_code_depnum_ccdc_archive 'CCDC 1912125'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-06-21 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         'C18 H25 Cl N2 O Te'
_chemical_formula_sum            'C18 H25 Cl N2 O Te'
_chemical_formula_weight         448.45

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'
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'
O O 0.0106 0.0060 '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                   11.058(2)
_cell_length_b                   10.259(2)
_cell_length_c                   17.370(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.320(4)
_cell_angle_gamma                90
_cell_volume                     1938.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2766
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.678
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
; SADABS - V2.03 (Bruker 2001)was used for 
absorption  correction. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17848
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3394
_reflns_number_gt                2890
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt,
 M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
; Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004).
 J. Appl. Cryst. 37, 335-338.
;
_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)+(0.0229P)²+0.8062P] 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         3394
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C1 C 0.6908(4) 0.8038(4) 0.1213(2) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.6740(4) 0.6697(4) 0.1208(2) 0.0328(9) Uani 1 1 d . . . . .
C3 C 0.5557(4) 0.6213(4) 0.1035(2) 0.0440(11) Uani 1 1 d . . . . .
H3 H 0.5432 0.5316 0.1036 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4554(4) 0.7033(5) 0.0860(3) 0.0542(13) Uani 1 1 d . . . . .
H4 H 0.3766 0.6688 0.0729 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4722(4) 0.8357(5) 0.0879(3) 0.0553(13) Uani 1 1 d . . . . .
H5 H 0.4046 0.8910 0.0776 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5894(4) 0.8873(4) 0.1052(3) 0.0458(11) Uani 1 1 d . . . . .
H6 H 0.6008 0.9772 0.1062 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7834(4) 0.5802(4) 0.1404(2) 0.0379(10) Uani 1 1 d . . . . .
H7A H 0.8056 0.5700 0.1966 0.045 Uiso 1 1 calc R U . . .
H7B H 0.7632 0.4949 0.1175 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8695(4) 0.6187(4) 0.0242(2) 0.0476(12) Uani 1 1 d . . . . .
H8A H 0.8612 0.5275 0.0120 0.071 Uiso 1 1 calc R U . . .
H8B H 0.9390 0.6532 0.0049 0.071 Uiso 1 1 calc R U . . .
H8C H 0.7964 0.6638 0.0001 0.071 Uiso 1 1 calc R U . . .
C9 C 1.0038(4) 0.5701(4) 0.1453(3) 0.0532(13) Uani 1 1 d . . . . .
H9A H 0.9965 0.4781 0.1353 0.080 Uiso 1 1 calc R U . . .
H9B H 1.0192 0.5852 0.2007 0.080 Uiso 1 1 calc R U . . .
H9C H 1.0708 0.6043 0.1231 0.080 Uiso 1 1 calc R U . . .
C10 C 0.9474(3) 0.8349(4) 0.2442(2) 0.0290(9) Uani 1 1 d . . . . .
C11 C 1.0738(4) 0.8501(4) 0.2681(2) 0.0320(9) Uani 1 1 d . . . . .
C12 C 1.1256(4) 0.8176(4) 0.3440(2) 0.0407(10) Uani 1 1 d . . . . .
H12 H 1.2098 0.8272 0.3609 0.049 Uiso 1 1 calc R U . . .
C13 C 1.0527(4) 0.7708(4) 0.3952(2) 0.0415(11) Uani 1 1 d . . . . .
H13 H 1.0887 0.7483 0.4460 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9272(4) 0.7575(4) 0.3714(2) 0.0382(11) Uani 1 1 d . . . . .
H14 H 0.8788 0.7268 0.4061 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8738(4) 0.7903(3) 0.2954(2) 0.0308(9) Uani 1 1 d . . . . .
H15 H 0.7894 0.7824 0.2789 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1532(4) 0.9001(4) 0.2112(2) 0.0388(10) Uani 1 1 d . . . . .
H16A H 1.2325 0.9275 0.2400 0.047 Uiso 1 1 calc R U . . .
H16B H 1.1668 0.8307 0.1758 0.047 Uiso 1 1 calc R U . . .
C17 C 1.0931(5) 1.1262(4) 0.2153(3) 0.0541(13) Uani 1 1 d . . . . .
H17A H 1.0443 1.1104 0.2548 0.081 Uiso 1 1 calc R U . . .
H17B H 1.0593 1.1983 0.1833 0.081 Uiso 1 1 calc R U . . .
H17C H 1.1759 1.1462 0.2398 0.081 Uiso 1 1 calc R U . . .
C18 C 1.1472(4) 1.0371(5) 0.0973(2) 0.0528(13) Uani 1 1 d . . . . .
H18A H 1.1056 1.1097 0.0694 0.079 Uiso 1 1 calc R U . . .
H18B H 1.1389 0.9619 0.0639 0.079 Uiso 1 1 calc R U . . .
H18C H 1.2327 1.0577 0.1133 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.85329(12) 0.24657(11) 0.03583(8) 0.0570(3) Uani 1 1 d . . . . .
N1 N 0.8876(3) 0.6362(3) 0.1091(2) 0.0389(9) Uani 1 1 d . . . . .
N2 N 1.0929(3) 1.0097(3) 0.16648(18) 0.0356(8) Uani 1 1 d . . . . .
O1 O 0.8115(3) 1.0507(3) 0.15885(18) 0.0481(8) Uani 1 1 d . . . . .
H1 H 0.7760 1.0894 0.1200 0.072 Uiso 1 1 calc R U . . .
Te1 Te 0.87056(2) 0.88374(2) 0.12781(2) 0.03115(10) 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
C1 C2 1.389(5) . ?
C1 C6 1.399(5) . ?
C1 Te1 2.134(4) . ?
C2 C3 1.381(6) . ?
C2 C7 1.508(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.475(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.464(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.489(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.385(5) . ?
C10 C11 1.393(5) . ?
C10 Te1 2.109(4) . ?
C11 C12 1.381(5) . ?
C11 C16 1.523(5) . ?
C12 C13 1.389(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N2 1.459(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.465(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.463(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O1 Te1 1.943(3) . ?
O1 H1 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.3(4) . . ?
C2 C1 Te1 120.2(3) . . ?
C6 C1 Te1 118.7(3) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C7 121.4(4) . . ?
C1 C2 C7 120.0(4) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
N1 C7 C2 109.2(3) . . ?
N1 C7 H7A 109.8 . . ?
C2 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 121.3(4) . . ?
C15 C10 Te1 120.7(3) . . ?
C11 C10 Te1 118.0(3) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 C16 120.7(4) . . ?
C10 C11 C16 120.6(4) . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 119.4(4) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N2 C16 C11 110.1(3) . . ?
N2 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 N1 C7 110.3(3) . . ?
C8 N1 C9 108.7(3) . . ?
C7 N1 C9 109.9(3) . . ?
C16 N2 C18 111.7(3) . . ?
C16 N2 C17 111.5(3) . . ?
C18 N2 C17 111.1(3) . . ?
Te1 O1 H1 109.5 . . ?
O1 Te1 C10 92.37(13) . . ?
O1 Te1 C1 89.83(14) . . ?
C10 Te1 C1 99.84(14) . . ?

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
C6 C1 C2 C3 0.6(6) . . . . ?
Te1 C1 C2 C3 -169.3(3) . . . . ?
C6 C1 C2 C7 -178.4(4) . . . . ?
Te1 C1 C2 C7 11.8(5) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C7 C2 C3 C4 179.7(4) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C3 C4 C5 C6 1.8(7) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
Te1 C1 C6 C5 169.3(3) . . . . ?
C3 C2 C7 N1 145.0(4) . . . . ?
C1 C2 C7 N1 -36.1(5) . . . . ?
C15 C10 C11 C12 1.1(6) . . . . ?
Te1 C10 C11 C12 -179.6(3) . . . . ?
C15 C10 C11 C16 -179.6(3) . . . . ?
Te1 C10 C11 C16 -0.2(5) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C16 C11 C12 C13 -179.3(4) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C11 C10 C15 C14 -1.4(6) . . . . ?
Te1 C10 C15 C14 179.3(3) . . . . ?
C13 C14 C15 C10 0.5(6) . . . . ?
C12 C11 C16 N2 -137.1(4) . . . . ?
C10 C11 C16 N2 43.6(5) . . . . ?
C2 C7 N1 C8 -75.3(4) . . . . ?
C2 C7 N1 C9 164.9(3) . . . . ?
C11 C16 N2 C18 -164.0(3) . . . . ?
C11 C16 N2 C17 71.0(4) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_8ALB
_database_code_depnum_ccdc_archive 'CCDC 1912128'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H29 N2 Te, Br, H2 O'
_chemical_formula_sum            'C24 H31 Br N2 O Te'
_chemical_formula_weight         571.02

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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                   9.9565(14)
_cell_length_b                   17.087(3)
_cell_length_c                   14.892(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.707(2)
_cell_angle_gamma                90
_cell_volume                     2426.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5241
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.889
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19115
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_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             4958
_reflns_number_gt                4377
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0286P)²+2.1452P] 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         4958
_refine_ls_number_parameters     274
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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
Br1 Br 0.73121(6) 0.09360(3) 0.06940(4) 0.06697(15) Uani 1 1 d . . . . .
C1 C 0.1954(4) 0.0678(2) 0.4844(2) 0.0365(8) Uani 1 1 d . . . . .
C2 C 0.1914(4) 0.1489(2) 0.4941(3) 0.0374(8) Uani 1 1 d . . . . .
C3 C 0.2324(4) 0.1804(2) 0.5839(3) 0.0465(10) Uani 1 1 d . . . . .
H3 H 0.231486 0.234392 0.591307 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2744(4) 0.1333(3) 0.6623(3) 0.0523(11) Uani 1 1 d . . . . .
H4 H 0.301282 0.155777 0.721694 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2767(5) 0.0536(3) 0.6528(3) 0.0519(10) Uani 1 1 d . . . . .
H5 H 0.304805 0.021784 0.705519 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2369(4) 0.0208(2) 0.5643(3) 0.0455(9) Uani 1 1 d . . . . .
H6 H 0.237885 -0.033275 0.557806 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1531(4) 0.2023(2) 0.4102(3) 0.0451(9) Uani 1 1 d . . . . .
H7A H 0.112926 0.250150 0.426229 0.054 Uiso 1 1 calc R U . . .
H7B H 0.237171 0.215985 0.393251 0.054 Uiso 1 1 calc R U . . .
C8 C -0.0902(4) 0.1663(3) 0.3392(3) 0.0535(11) Uani 1 1 d . . . . .
H8A H -0.091814 0.138013 0.394626 0.080 Uiso 1 1 calc R U . . .
H8B H -0.152977 0.141907 0.285264 0.080 Uiso 1 1 calc R U . . .
H8C H -0.119090 0.219339 0.343899 0.080 Uiso 1 1 calc R U . . .
C9 C 0.0541(5) 0.2042(2) 0.2418(3) 0.0512(10) Uani 1 1 d . . . . .
H9A H 0.031176 0.258515 0.244470 0.077 Uiso 1 1 calc R U . . .
H9B H -0.013594 0.179686 0.190276 0.077 Uiso 1 1 calc R U . . .
H9C H 0.145771 0.199428 0.233326 0.077 Uiso 1 1 calc R U . . .
C10 C 0.2829(4) 0.0543(2) 0.2931(3) 0.0397(9) Uani 1 1 d . . . . .
C11 C 0.2634(5) 0.0445(2) 0.1973(3) 0.0483(10) Uani 1 1 d . . . . .
C12 C 0.3666(6) 0.0736(3) 0.1606(3) 0.0691(15) Uani 1 1 d . . . . .
H12 H 0.357507 0.067222 0.097121 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4830(6) 0.1120(3) 0.2168(4) 0.0756(16) Uani 1 1 d . . . . .
H13 H 0.550602 0.131578 0.190824 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4987(5) 0.1213(3) 0.3097(4) 0.0654(13) Uani 1 1 d . . . . .
H14 H 0.576417 0.147815 0.346966 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4002(4) 0.0916(2) 0.3493(3) 0.0496(10) Uani 1 1 d . . . . .
H15 H 0.412602 0.096550 0.413360 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1331(6) 0.0053(3) 0.1374(3) 0.0602(13) Uani 1 1 d . . . . .
H16A H 0.055228 0.041710 0.124842 0.072 Uiso 1 1 calc R U . . .
H16B H 0.147098 -0.009831 0.077984 0.072 Uiso 1 1 calc R U . . .
C17 C -0.0460(6) -0.0886(3) 0.1465(4) 0.0902(19) Uani 1 1 d . . . . .
H17A H -0.106826 -0.045924 0.150271 0.135 Uiso 1 1 calc R U . . .
H17B H -0.064311 -0.132141 0.181978 0.135 Uiso 1 1 calc R U . . .
H17C H -0.062646 -0.103833 0.082173 0.135 Uiso 1 1 calc R U . . .
C18 C 0.1975(7) -0.1285(3) 0.1807(3) 0.0826(18) Uani 1 1 d . . . . .
H18A H 0.185735 -0.142669 0.116491 0.124 Uiso 1 1 calc R U . . .
H18B H 0.177735 -0.173018 0.214161 0.124 Uiso 1 1 calc R U . . .
H18C H 0.292306 -0.111700 0.208816 0.124 Uiso 1 1 calc R U . . .
C19 C 0.2147(4) -0.0977(2) 0.3989(2) 0.0379(8) Uani 1 1 d . . . . .
C20 C 0.1222(5) -0.1531(2) 0.4126(3) 0.0527(10) Uani 1 1 d . . . . .
H20 H 0.028053 -0.140595 0.402257 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1702(6) -0.2276(3) 0.4419(3) 0.0674(14) Uani 1 1 d . . . . .
H21 H 0.108532 -0.265294 0.451759 0.081 Uiso 1 1 calc R U . . .
C22 C 0.3092(6) -0.2456(3) 0.4562(3) 0.0691(14) Uani 1 1 d . . . . .
H22 H 0.341349 -0.295739 0.475346 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4006(5) -0.1905(3) 0.4425(3) 0.0624(13) Uani 1 1 d . . . . .
H23 H 0.494634 -0.203231 0.452638 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3541(4) -0.1158(2) 0.4138(3) 0.0467(9) Uani 1 1 d . . . . .
H24 H 0.416392 -0.078194 0.404560 0.056 Uiso 1 1 calc R U . . .
N1 N 0.0527(3) 0.16558(17) 0.3300(2) 0.0392(7) Uani 1 1 d . . . . .
N2 N 0.1000(4) -0.0641(2) 0.1847(2) 0.0564(10) Uani 1 1 d . . . . .
O1 O 0.4064(6) 0.0977(3) 0.9110(4) 0.1123(16) Uani 1 1 d D . . . .
Te1 Te 0.12343(2) 0.01299(2) 0.34890(2) 0.03545(9) Uani 1 1 d . . . . .
H101 H 0.489(3) 0.101(3) 0.953(4) 0.10(2) Uiso 1 1 d D . . . .
H100 H 0.379(5) 0.0482(16) 0.908(4) 0.10(2) Uiso 1 1 d 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
C1 C6 1.394(5) . ?
C1 C2 1.395(5) . ?
C1 Te1 2.152(3) . ?
C2 C3 1.389(5) . ?
C2 C7 1.505(5) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.460(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.468(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.472(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.382(6) . ?
C10 C11 1.393(5) . ?
C10 Te1 2.113(4) . ?
C11 C12 1.388(6) . ?
C11 C16 1.503(7) . ?
C12 C13 1.384(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.356(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N2 1.463(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.462(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.481(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.376(5) . ?
C19 C24 1.377(5) . ?
C19 Te1 2.138(4) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O1 H101 0.880(19) . ?
O1 H100 0.887(19) . ?

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
C6 C1 C2 119.6(3) . . ?
C6 C1 Te1 119.1(3) . . ?
C2 C1 Te1 121.1(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C7 119.9(3) . . ?
C1 C2 C7 121.6(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N1 C7 C2 111.7(3) . . ?
N1 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 121.4(4) . . ?
C15 C10 Te1 121.0(3) . . ?
C11 C10 Te1 117.6(3) . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C16 122.4(4) . . ?
C10 C11 C16 120.2(4) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
N2 C16 C11 110.5(3) . . ?
N2 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.6(4) . . ?
C20 C19 Te1 115.1(3) . . ?
C24 C19 Te1 124.2(3) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.3(4) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C7 N1 C8 111.9(3) . . ?
C7 N1 C9 110.9(3) . . ?
C8 N1 C9 109.8(3) . . ?
C17 N2 C16 112.4(4) . . ?
C17 N2 C18 111.2(4) . . ?
C16 N2 C18 110.0(4) . . ?
H101 O1 H100 108(3) . . ?
C10 Te1 C19 98.06(14) . . ?
C10 Te1 C1 97.96(14) . . ?
C19 Te1 C1 93.72(14) . . ?

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
C6 C1 C2 C3 1.4(5) . . . . ?
Te1 C1 C2 C3 176.6(3) . . . . ?
C6 C1 C2 C7 177.4(4) . . . . ?
Te1 C1 C2 C7 -7.4(5) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C7 C2 C3 C4 -177.0(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
Te1 C1 C6 C5 -176.5(3) . . . . ?
C3 C2 C7 N1 -152.1(3) . . . . ?
C1 C2 C7 N1 32.0(5) . . . . ?
C15 C10 C11 C12 0.0(6) . . . . ?
Te1 C10 C11 C12 178.3(3) . . . . ?
C15 C10 C11 C16 -178.6(4) . . . . ?
Te1 C10 C11 C16 -0.4(5) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C16 C11 C12 C13 177.5(4) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C13 C14 C15 C10 -2.0(7) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
Te1 C10 C15 C14 -176.7(3) . . . . ?
C12 C11 C16 N2 137.9(4) . . . . ?
C10 C11 C16 N2 -43.5(5) . . . . ?
C24 C19 C20 C21 0.2(6) . . . . ?
Te1 C19 C20 C21 177.8(3) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C20 C19 C24 C23 0.2(6) . . . . ?
Te1 C19 C24 C23 -177.3(3) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C2 C7 N1 C8 77.3(4) . . . . ?
C2 C7 N1 C9 -159.8(3) . . . . ?
C11 C16 N2 C17 160.6(4) . . . . ?
C11 C16 N2 C18 -74.9(4) . . . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_79richy
_database_code_depnum_ccdc_archive 'CCDC 1912127'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-06-21 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            'C24 H31 Cl N2 O Te'
_chemical_formula_weight         526.56

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.0364(7)
_cell_length_b                   9.9969(8)
_cell_length_c                   27.008(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.4240(10)
_cell_angle_gamma                90
_cell_volume                     2435.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6284
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.52
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.348
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19041
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0405
_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       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4973
_reflns_number_gt                4543
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0294P)²+1.3605P] 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         4973
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.34119(2) 0.23762(2) 0.11863(2) 0.03640(8) Uani 1 1 d . . . . .
N1 N 0.1455(3) 0.2671(3) 0.03805(11) 0.0558(7) Uani 1 1 d . . . . .
C1 C 0.1534(3) 0.3487(3) 0.14069(12) 0.0466(7) Uani 1 1 d . . . . .
Cl1 Cl 0.51044(11) 0.52949(9) 0.09713(3) 0.0621(2) Uani 1 1 d . . . . .
C2 C 0.0238(3) 0.3550(3) 0.10903(13) 0.0538(8) Uani 1 1 d . . . . .
N2 N 0.5501(3) 0.0324(2) 0.11011(9) 0.0456(6) Uani 1 1 d . . . . .
O1 O 0.4138(5) 0.6711(3) -0.00712(14) 0.0972(12) Uani 1 1 d . . . . .
C3 C -0.0931(4) 0.4323(4) 0.12418(17) 0.0708(11) Uani 1 1 d . . . . .
H3 H -0.179422 0.438777 0.103767 0.085 Uiso 1 1 calc R U . . .
C4 C -0.0839(4) 0.4990(4) 0.16852(19) 0.0814(13) Uani 1 1 d . . . . .
H4 H -0.164700 0.548125 0.178163 0.098 Uiso 1 1 calc R U . . .
C5 C 0.0430(5) 0.4941(4) 0.19885(16) 0.0766(11) Uani 1 1 d . . . . .
H5 H 0.048874 0.540830 0.228673 0.092 Uiso 1 1 calc R U . . .
C6 C 0.1630(4) 0.4188(3) 0.18480(13) 0.0582(8) Uani 1 1 d . . . . .
H6 H 0.249718 0.415716 0.205137 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0069(4) 0.2769(4) 0.06170(15) 0.0621(10) Uani 1 1 d . . . . .
H7A H -0.028840 0.187789 0.068670 0.075 Uiso 1 1 calc R U . . .
H7B H -0.066210 0.320175 0.039304 0.075 Uiso 1 1 calc R U . . .
C8 C 0.1843(4) 0.3940(4) 0.01512(14) 0.0753(11) Uani 1 1 d . . . . .
H8A H 0.280390 0.386504 0.001993 0.113 Uiso 1 1 calc R U . . .
H8B H 0.185989 0.463801 0.039561 0.113 Uiso 1 1 calc R U . . .
H8C H 0.112048 0.414943 -0.011236 0.113 Uiso 1 1 calc R U . . .
C9 C 0.1443(5) 0.1595(5) 0.00133(15) 0.0906(14) Uani 1 1 d . . . . .
H9A H 0.066801 0.175551 -0.023846 0.136 Uiso 1 1 calc R U . . .
H9B H 0.127210 0.075601 0.017279 0.136 Uiso 1 1 calc R U . . .
H9C H 0.238127 0.156856 -0.013555 0.136 Uiso 1 1 calc R U . . .
C19 C 0.4474(3) 0.2283(3) 0.19107(11) 0.0412(6) Uani 1 1 d . . . . .
C18 C 0.6796(4) 0.0837(4) 0.08625(14) 0.0642(9) Uani 1 1 d . . . . .
H18A H 0.737124 0.010103 0.075013 0.096 Uiso 1 1 calc R U . . .
H18B H 0.739120 0.136076 0.109615 0.096 Uiso 1 1 calc R U . . .
H18C H 0.647629 0.138460 0.058443 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5949(4) -0.0522(3) 0.15243(13) 0.0609(9) Uani 1 1 d . . . . .
H17A H 0.508539 -0.081100 0.168504 0.091 Uiso 1 1 calc R U . . .
H17B H 0.658319 -0.002284 0.175457 0.091 Uiso 1 1 calc R U . . .
H17C H 0.647368 -0.128848 0.141162 0.091 Uiso 1 1 calc R U . . .
C16 C 0.4481(4) -0.0393(3) 0.07510(12) 0.0555(8) Uani 1 1 d . . . . .
H16A H 0.489648 -0.125705 0.067302 0.067 Uiso 1 1 calc R U . . .
H16B H 0.434073 0.011360 0.044551 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1036(3) 0.0288(3) 0.14538(12) 0.0493(7) Uani 1 1 d . . . . .
H15 H 0.060151 0.099407 0.161588 0.059 Uiso 1 1 calc R U . . .
C14 C 0.0381(4) -0.0970(4) 0.14397(13) 0.0599(9) Uani 1 1 d . . . . .
H14 H -0.049118 -0.111200 0.159814 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1010(4) -0.1996(4) 0.11950(15) 0.0654(10) Uani 1 1 d . . . . .
H13 H 0.054847 -0.282797 0.118223 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2313(4) -0.1823(3) 0.09673(13) 0.0595(9) Uani 1 1 d . . . . .
H12 H 0.273148 -0.253798 0.080516 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3013(3) -0.0583(3) 0.09777(11) 0.0471(7) Uani 1 1 d . . . . .
C10 C 0.2359(3) 0.0472(3) 0.12198(10) 0.0393(6) Uani 1 1 d . . . . .
C20 C 0.3930(4) 0.1572(3) 0.22969(11) 0.0538(8) Uani 1 1 d . . . . .
H20 H 0.300147 0.117118 0.225777 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4754(4) 0.1451(4) 0.27420(12) 0.0622(9) Uani 1 1 d . . . . .
H21 H 0.437682 0.097436 0.300217 0.075 Uiso 1 1 calc R U . . .
C22 C 0.6129(4) 0.2032(4) 0.28006(13) 0.0622(9) Uani 1 1 d . . . . .
H22 H 0.669011 0.193861 0.309858 0.075 Uiso 1 1 calc R U . . .
C23 C 0.6677(4) 0.2756(3) 0.24176(14) 0.0632(10) Uani 1 1 d . . . . .
H23 H 0.760469 0.315761 0.245955 0.076 Uiso 1 1 calc R U . . .
C24 C 0.5856(3) 0.2888(3) 0.19707(12) 0.0490(7) Uani 1 1 d . . . . .
H24 H 0.622706 0.337799 0.171296 0.059 Uiso 1 1 calc R U . . .
H1 H 0.424(5) 0.618(5) -0.0302(18) 0.106(18) Uiso 1 1 d . . . . .
H2 H 0.444(6) 0.638(6) 0.019(2) 0.14(2) 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
Te1 C19 2.129(3) . ?
Te1 C10 2.133(3) . ?
Te1 C1 2.142(3) . ?
N1 C7 1.443(5) . ?
N1 C9 1.463(5) . ?
N1 C8 1.463(4) . ?
C1 C6 1.380(4) . ?
C1 C2 1.410(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.498(5) . ?
N2 C17 1.459(4) . ?
N2 C18 1.462(4) . ?
N2 C16 1.467(4) . ?
C3 C4 1.369(6) . ?
C4 C5 1.370(6) . ?
C5 C6 1.391(5) . ?
C19 C20 1.377(4) . ?
C19 C24 1.388(4) . ?
C16 C11 1.506(4) . ?
C15 C14 1.389(4) . ?
C15 C10 1.398(4) . ?
C14 C13 1.363(5) . ?
C13 C12 1.372(5) . ?
C12 C11 1.391(4) . ?
C11 C10 1.391(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.372(5) . ?
C22 C23 1.378(6) . ?
C23 C24 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Te1 C10 95.72(10) . . ?
C19 Te1 C1 95.07(12) . . ?
C10 Te1 C1 95.07(11) . . ?
C7 N1 C9 112.2(3) . . ?
C7 N1 C8 111.4(3) . . ?
C9 N1 C8 110.0(3) . . ?
C6 C1 C2 120.5(3) . . ?
C6 C1 Te1 119.6(2) . . ?
C2 C1 Te1 119.8(2) . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 C7 120.0(3) . . ?
C1 C2 C7 122.3(3) . . ?
C17 N2 C18 110.9(2) . . ?
C17 N2 C16 110.9(3) . . ?
C18 N2 C16 112.1(3) . . ?
C4 C3 C2 121.4(4) . . ?
C3 C4 C5 120.7(4) . . ?
C4 C5 C6 119.7(4) . . ?
C1 C6 C5 120.0(4) . . ?
N1 C7 C2 111.4(3) . . ?
C20 C19 C24 119.7(3) . . ?
C20 C19 Te1 123.8(2) . . ?
C24 C19 Te1 116.2(2) . . ?
N2 C16 C11 109.5(2) . . ?
C14 C15 C10 118.8(3) . . ?
C13 C14 C15 120.4(3) . . ?
C14 C13 C12 121.1(3) . . ?
C13 C12 C11 120.3(3) . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 C16 120.3(3) . . ?
C12 C11 C16 120.9(3) . . ?
C11 C10 C15 120.8(3) . . ?
C11 C10 Te1 117.0(2) . . ?
C15 C10 Te1 122.2(2) . . ?
C19 C20 C21 120.4(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 120.0(3) . . ?
C22 C23 C24 120.4(3) . . ?
C23 C24 C19 119.5(3) . . ?

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
C6 C1 C2 C3 -0.8(4) . . . . ?
Te1 C1 C2 C3 -177.7(2) . . . . ?
C6 C1 C2 C7 -177.9(3) . . . . ?
Te1 C1 C2 C7 5.2(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C7 C2 C3 C4 176.4(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
Te1 C1 C6 C5 178.3(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C9 N1 C7 C2 162.1(3) . . . . ?
C8 N1 C7 C2 -74.0(3) . . . . ?
C3 C2 C7 N1 147.6(3) . . . . ?
C1 C2 C7 N1 -35.4(4) . . . . ?
C17 N2 C16 C11 70.1(3) . . . . ?
C18 N2 C16 C11 -165.5(3) . . . . ?
C10 C15 C14 C13 -1.0(5) . . . . ?
C15 C14 C13 C12 1.4(5) . . . . ?
C14 C13 C12 C11 -0.7(5) . . . . ?
C13 C12 C11 C10 -0.4(5) . . . . ?
C13 C12 C11 C16 177.0(3) . . . . ?
N2 C16 C11 C10 45.1(4) . . . . ?
N2 C16 C11 C12 -132.2(3) . . . . ?
C12 C11 C10 C15 0.8(4) . . . . ?
C16 C11 C10 C15 -176.6(3) . . . . ?
C12 C11 C10 Te1 -176.4(2) . . . . ?
C16 C11 C10 Te1 6.1(4) . . . . ?
C14 C15 C10 C11 -0.1(4) . . . . ?
C14 C15 C10 Te1 177.0(2) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
Te1 C19 C20 C21 173.6(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
Te1 C19 C24 C23 -173.7(3) . . . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_312RICH
_database_code_depnum_ccdc_archive 'CCDC 1912130'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;UBB
Romania
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-06-21 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            'C21 H22 I N Te'
_chemical_formula_weight         542.89

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   23.610(3)
_cell_length_b                   8.9780(10)
_cell_length_c                   20.371(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.827(2)
_cell_angle_gamma                90
_cell_volume                     4174.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3867
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      20.52
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.906
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39109
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.892
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7357
_reflns_number_gt                5846
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0312P)²+8.7751P] 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         7357
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_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
I1 I -0.05928(3) 0.61426(7) 0.08266(3) 0.05628(19) Uani 1 1 d . . . . .
Te1 Te 0.09722(2) 0.52036(6) 0.10350(3) 0.03658(16) Uani 1 1 d . . . . .
I2 I 0.44074(3) 0.11482(8) 0.58119(3) 0.0645(2) Uani 1 1 d . . . . .
C1 C 0.1016(3) 0.6033(9) 0.2026(4) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.0827(4) 0.5103(10) 0.2475(4) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.0886(4) 0.5621(11) 0.3137(4) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.077381 0.500494 0.344872 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1105(4) 0.7007(11) 0.3342(5) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.114039 0.731962 0.378582 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1273(4) 0.7937(11) 0.2886(5) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.141323 0.888721 0.301829 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1233(4) 0.7451(10) 0.2229(4) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.135147 0.807126 0.192323 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0533(4) 0.3649(10) 0.2239(4) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.052132 0.304712 0.263109 0.063 Uiso 1 1 calc R U . . .
H7B H 0.013253 0.383461 0.198395 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0445(5) 0.1766(12) 0.1372(5) 0.086(4) Uani 1 1 d . . . . .
H8A H 0.063201 0.137124 0.104307 0.130 Uiso 1 1 calc R U . . .
H8B H 0.008997 0.226503 0.114354 0.130 Uiso 1 1 calc R U . . .
H8C H 0.035530 0.096702 0.164246 0.130 Uiso 1 1 calc R U . . .
C9 C 0.1368(5) 0.2084(12) 0.2214(6) 0.085(4) Uani 1 1 d . . . . .
H9A H 0.126563 0.142870 0.253821 0.128 Uiso 1 1 calc R U . . .
H9B H 0.164073 0.281906 0.244915 0.128 Uiso 1 1 calc R U . . .
H9C H 0.154444 0.151822 0.191869 0.128 Uiso 1 1 calc R U . . .
C10 C 0.1179(3) 0.7275(9) 0.0619(4) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.0713(4) 0.8167(10) 0.0299(4) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.033167 0.788836 0.028826 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0822(4) 0.9496(11) -0.0009(5) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.051199 1.011800 -0.021224 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1382(4) 0.9883(10) -0.0013(4) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.145283 1.076795 -0.021574 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1838(4) 0.8959(11) 0.0285(5) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.221832 0.921551 0.028079 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1735(4) 0.7655(10) 0.0589(5) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.204665 0.702241 0.077635 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1856(3) 0.4445(9) 0.1265(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.2273(4) 0.4865(10) 0.1842(5) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.216988 0.550033 0.215302 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2847(4) 0.4348(11) 0.1964(5) 0.062(3) Uani 1 1 d . . . . .
H18 H 0.312630 0.462556 0.235545 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2990(4) 0.3441(12) 0.1507(5) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.337287 0.309861 0.158668 0.078 Uiso 1 1 calc R U . . .
C20 C 0.2584(4) 0.3004(13) 0.0923(5) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.269368 0.238373 0.061142 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2009(4) 0.3500(10) 0.0805(5) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.172908 0.319521 0.041890 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3251(3) 0.1134(10) 0.4014(4) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.2868(4) 0.0284(11) 0.4271(4) 0.053(2) Uani 1 1 d . . . . .
C24 C 0.2306(4) 0.0856(13) 0.4224(5) 0.062(3) Uani 1 1 d . . . . .
H24 H 0.203527 0.028870 0.437620 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2152(4) 0.2238(13) 0.3956(5) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.177754 0.260424 0.392643 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2544(4) 0.3083(12) 0.3732(5) 0.065(3) Uani 1 1 d . . . . .
H26 H 0.244057 0.403514 0.356432 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3101(4) 0.2529(11) 0.3751(5) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.336585 0.309535 0.358863 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3061(5) -0.1164(12) 0.4636(5) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.333056 -0.096063 0.507262 0.086 Uiso 1 1 calc R U . . .
H28B H 0.272343 -0.167862 0.471513 0.086 Uiso 1 1 calc R U . . .
C29 C 0.3695(6) -0.3284(15) 0.4652(8) 0.135(6) Uani 1 1 d . . . . .
H29A H 0.345884 -0.380152 0.489821 0.202 Uiso 1 1 calc R U . . .
H29B H 0.402762 -0.284978 0.496602 0.202 Uiso 1 1 calc R U . . .
H29C H 0.382639 -0.397175 0.436146 0.202 Uiso 1 1 calc R U . . .
C30 C 0.2908(5) -0.2739(13) 0.3659(6) 0.103(4) Uani 1 1 d . . . . .
H30A H 0.262811 -0.330821 0.382258 0.155 Uiso 1 1 calc R U . . .
H30B H 0.309996 -0.337435 0.340405 0.155 Uiso 1 1 calc R U . . .
H30C H 0.271005 -0.194950 0.337232 0.155 Uiso 1 1 calc R U . . .
C31 C 0.4436(3) 0.2179(10) 0.3713(4) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.4722(4) 0.3148(11) 0.4205(5) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.474947 0.293758 0.465894 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4970(4) 0.4439(11) 0.4032(5) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.514904 0.510483 0.437209 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4959(4) 0.4752(11) 0.3374(5) 0.058(3) Uani 1 1 d . . . . .
H34 H 0.512973 0.561574 0.326050 0.070 Uiso 1 1 calc R U . . .
C35 C 0.4688(5) 0.3762(13) 0.2886(5) 0.070(3) Uani 1 1 d . . . . .
H35 H 0.468395 0.395720 0.243622 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4421(4) 0.2487(11) 0.3032(5) 0.059(3) Uani 1 1 d . . . . .
H36 H 0.423380 0.184136 0.268691 0.071 Uiso 1 1 calc R U . . .
C37 C 0.3776(4) -0.0677(10) 0.2995(4) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.3290(5) -0.0135(11) 0.2538(5) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.308211 0.065595 0.265729 0.089 Uiso 1 1 calc R U . . .
C39 C 0.3109(5) -0.0757(13) 0.1903(5) 0.087(4) Uani 1 1 d . . . . .
H39 H 0.277948 -0.037916 0.159570 0.105 Uiso 1 1 calc R U . . .
C40 C 0.3406(5) -0.1923(14) 0.1715(5) 0.082(4) Uani 1 1 d . . . . .
H40 H 0.327740 -0.234431 0.128533 0.098 Uiso 1 1 calc R U . . .
C41 C 0.3904(5) -0.2471(13) 0.2178(6) 0.076(3) Uani 1 1 d . . . . .
H41 H 0.411361 -0.325478 0.205538 0.091 Uiso 1 1 calc R U . . .
C42 C 0.4086(4) -0.1852(12) 0.2815(5) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.441732 -0.222123 0.312411 0.077 Uiso 1 1 calc R U . . .
N1 N 0.0839(3) 0.2824(8) 0.1812(4) 0.0488(19) Uani 1 1 d . . . . .
N2 N 0.3345(4) -0.2102(9) 0.4237(5) 0.067(2) Uani 1 1 d . . . . .
Te2 Te 0.40849(2) 0.01764(7) 0.40057(3) 0.04511(18) 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 C1 2.129(7) . ?
Te1 C16 2.130(8) . ?
Te1 C10 2.152(8) . ?
C1 C2 1.394(11) . ?
C1 C6 1.395(11) . ?
C2 C3 1.400(11) . ?
C2 C7 1.499(11) . ?
C3 C4 1.371(13) . ?
C4 C5 1.381(13) . ?
C5 C6 1.387(11) . ?
C7 N1 1.466(10) . ?
C8 N1 1.464(11) . ?
C9 N1 1.466(11) . ?
C10 C15 1.373(11) . ?
C10 C11 1.382(11) . ?
C11 C12 1.402(12) . ?
C12 C13 1.368(12) . ?
C13 C14 1.371(12) . ?
C14 C15 1.374(12) . ?
C16 C21 1.378(11) . ?
C16 C17 1.379(11) . ?
C17 C18 1.393(12) . ?
C18 C19 1.342(13) . ?
C19 C20 1.380(13) . ?
C20 C21 1.389(12) . ?
C22 C27 1.372(12) . ?
C22 C23 1.386(11) . ?
C22 Te2 2.152(8) . ?
C23 C24 1.402(12) . ?
C23 C28 1.509(13) . ?
C24 C25 1.367(13) . ?
C25 C26 1.364(13) . ?
C26 C27 1.397(12) . ?
C28 N2 1.447(12) . ?
C29 N2 1.471(13) . ?
C30 N2 1.469(12) . ?
C31 C32 1.368(11) . ?
C31 C36 1.406(11) . ?
C31 Te2 2.128(8) . ?
C32 C33 1.385(12) . ?
C33 C34 1.364(12) . ?
C34 C35 1.364(13) . ?
C35 C36 1.376(13) . ?
C37 C38 1.369(12) . ?
C37 C42 1.387(12) . ?
C37 Te2 2.142(8) . ?
C38 C39 1.372(13) . ?
C39 C40 1.368(15) . ?
C40 C41 1.396(14) . ?
C41 C42 1.375(12) . ?

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
C1 Te1 C16 95.5(3) . . ?
C1 Te1 C10 96.3(3) . . ?
C16 Te1 C10 93.1(3) . . ?
C2 C1 C6 120.5(8) . . ?
C2 C1 Te1 117.8(6) . . ?
C6 C1 Te1 121.7(6) . . ?
C1 C2 C3 117.6(8) . . ?
C1 C2 C7 120.8(7) . . ?
C3 C2 C7 121.5(8) . . ?
C4 C3 C2 122.1(9) . . ?
C3 C4 C5 119.7(9) . . ?
C4 C5 C6 119.9(9) . . ?
C5 C6 C1 120.1(9) . . ?
N1 C7 C2 111.8(7) . . ?
C15 C10 C11 119.4(8) . . ?
C15 C10 Te1 123.3(6) . . ?
C11 C10 Te1 116.9(6) . . ?
C10 C11 C12 119.3(9) . . ?
C13 C12 C11 120.5(9) . . ?
C12 C13 C14 119.5(9) . . ?
C13 C14 C15 120.4(9) . . ?
C10 C15 C14 120.8(9) . . ?
C21 C16 C17 119.6(8) . . ?
C21 C16 Te1 117.4(6) . . ?
C17 C16 Te1 123.0(7) . . ?
C16 C17 C18 120.7(9) . . ?
C19 C18 C17 118.9(9) . . ?
C18 C19 C20 121.9(9) . . ?
C19 C20 C21 119.3(10) . . ?
C16 C21 C20 119.6(9) . . ?
C27 C22 C23 121.4(8) . . ?
C27 C22 Te2 120.5(6) . . ?
C23 C22 Te2 118.1(7) . . ?
C22 C23 C24 118.1(9) . . ?
C22 C23 C28 121.0(9) . . ?
C24 C23 C28 120.7(9) . . ?
C25 C24 C23 120.7(9) . . ?
C26 C25 C24 120.3(10) . . ?
C25 C26 C27 120.5(10) . . ?
C22 C27 C26 118.9(9) . . ?
N2 C28 C23 110.5(8) . . ?
C32 C31 C36 118.8(8) . . ?
C32 C31 Te2 119.1(6) . . ?
C36 C31 Te2 122.0(6) . . ?
C31 C32 C33 120.6(9) . . ?
C34 C33 C32 121.3(9) . . ?
C35 C34 C33 118.0(9) . . ?
C34 C35 C36 122.7(9) . . ?
C35 C36 C31 118.6(9) . . ?
C38 C37 C42 119.9(9) . . ?
C38 C37 Te2 123.1(7) . . ?
C42 C37 Te2 117.0(6) . . ?
C37 C38 C39 120.0(10) . . ?
C40 C39 C38 121.2(11) . . ?
C39 C40 C41 118.9(10) . . ?
C42 C41 C40 120.1(11) . . ?
C41 C42 C37 119.9(10) . . ?
C8 N1 C7 111.0(7) . . ?
C8 N1 C9 111.4(8) . . ?
C7 N1 C9 112.1(8) . . ?
C28 N2 C30 110.2(9) . . ?
C28 N2 C29 111.8(10) . . ?
C30 N2 C29 110.8(10) . . ?
C31 Te2 C37 95.4(3) . . ?
C31 Te2 C22 95.0(3) . . ?
C37 Te2 C22 93.6(3) . . ?

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
C6 C1 C2 C3 -2.6(13) . . . . ?
Te1 C1 C2 C3 176.6(6) . . . . ?
C6 C1 C2 C7 173.3(8) . . . . ?
Te1 C1 C2 C7 -7.6(11) . . . . ?
C1 C2 C3 C4 1.9(14) . . . . ?
C7 C2 C3 C4 -173.9(9) . . . . ?
C2 C3 C4 C5 0.1(15) . . . . ?
C3 C4 C5 C6 -1.6(15) . . . . ?
C4 C5 C6 C1 0.9(14) . . . . ?
C2 C1 C6 C5 1.2(13) . . . . ?
Te1 C1 C6 C5 -177.9(7) . . . . ?
C1 C2 C7 N1 44.7(11) . . . . ?
C3 C2 C7 N1 -139.6(8) . . . . ?
C15 C10 C11 C12 -4.4(14) . . . . ?
Te1 C10 C11 C12 -177.0(7) . . . . ?
C10 C11 C12 C13 2.1(14) . . . . ?
C11 C12 C13 C14 0.3(15) . . . . ?
C12 C13 C14 C15 -0.4(15) . . . . ?
C11 C10 C15 C14 4.4(14) . . . . ?
Te1 C10 C15 C14 176.5(7) . . . . ?
C13 C14 C15 C10 -2.0(16) . . . . ?
C21 C16 C17 C18 0.2(13) . . . . ?
Te1 C16 C17 C18 -179.3(7) . . . . ?
C16 C17 C18 C19 0.6(15) . . . . ?
C17 C18 C19 C20 -0.3(16) . . . . ?
C18 C19 C20 C21 -0.7(16) . . . . ?
C17 C16 C21 C20 -1.2(14) . . . . ?
Te1 C16 C21 C20 178.3(7) . . . . ?
C19 C20 C21 C16 1.4(15) . . . . ?
C27 C22 C23 C24 3.2(13) . . . . ?
Te2 C22 C23 C24 -174.6(6) . . . . ?
C27 C22 C23 C28 -172.5(9) . . . . ?
Te2 C22 C23 C28 9.6(11) . . . . ?
C22 C23 C24 C25 -2.5(14) . . . . ?
C28 C23 C24 C25 173.2(9) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C24 C25 C26 C27 2.2(15) . . . . ?
C23 C22 C27 C26 -1.3(13) . . . . ?
Te2 C22 C27 C26 176.6(7) . . . . ?
C25 C26 C27 C22 -1.5(15) . . . . ?
C22 C23 C28 N2 -50.2(12) . . . . ?
C24 C23 C28 N2 134.2(9) . . . . ?
C36 C31 C32 C33 2.6(14) . . . . ?
Te2 C31 C32 C33 178.1(8) . . . . ?
C31 C32 C33 C34 -2.6(16) . . . . ?
C32 C33 C34 C35 0.7(16) . . . . ?
C33 C34 C35 C36 1.2(16) . . . . ?
C34 C35 C36 C31 -1.1(15) . . . . ?
C32 C31 C36 C35 -0.8(14) . . . . ?
Te2 C31 C36 C35 -176.1(7) . . . . ?
C42 C37 C38 C39 0.3(16) . . . . ?
Te2 C37 C38 C39 -178.6(8) . . . . ?
C37 C38 C39 C40 0.2(19) . . . . ?
C38 C39 C40 C41 -0.7(19) . . . . ?
C39 C40 C41 C42 0.8(18) . . . . ?
C40 C41 C42 C37 -0.4(16) . . . . ?
C38 C37 C42 C41 -0.2(15) . . . . ?
Te2 C37 C42 C41 178.7(8) . . . . ?
C2 C7 N1 C8 -157.0(8) . . . . ?
C2 C7 N1 C9 77.8(9) . . . . ?
C23 C28 N2 C30 -74.0(10) . . . . ?
C23 C28 N2 C29 162.3(9) . . . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.114

