# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_mo_ld181204Te1
_database_code_depnum_ccdc_archive 'CCDC 2254918'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 Cl2 F3 N O3 S Te'
_chemical_formula_sum            'C12 H14 Cl2 F3 N O3 S Te'
_chemical_formula_weight         507.80

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.7695(6)
_cell_length_b                   10.5500(8)
_cell_length_c                   10.9648(8)
_cell_angle_alpha                114.602(3)
_cell_angle_beta                 96.732(3)
_cell_angle_gamma                106.032(3)
_cell_volume                     854.61(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25099
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4244
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.569
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            25095
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.507
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3954
_reflns_number_gt                3629
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0276P)²+0.5600P] 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         3954
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
Te1 Te 0.61359(2) 0.72390(2) 0.26963(2) 0.01389(5) Uani 1 1 d . . . . .
Cl1 Cl 0.35400(7) 0.67366(7) 0.33527(6) 0.02431(12) Uani 1 1 d . . . . .
S1 S 0.65010(7) 0.34468(6) 0.09872(6) 0.01804(11) Uani 1 1 d . . . . .
F1 F 0.6491(2) 0.3125(2) 0.32189(16) 0.0397(4) Uani 1 1 d . . . . .
O1 O 0.5619(2) 0.44780(19) 0.1486(2) 0.0291(4) Uani 1 1 d . . . . .
N1 N 0.8815(2) 0.7762(2) 0.2530(2) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.7358(3) 0.7029(2) 0.4341(2) 0.0160(4) Uani 1 1 d . . . . .
F2 F 0.6654(2) 0.1269(2) 0.1474(2) 0.0447(4) Uani 1 1 d . . . . .
O2 O 0.8257(2) 0.4135(2) 0.1497(2) 0.0284(4) Uani 1 1 d . . . . .
Cl2 Cl 0.67636(8) 0.98019(6) 0.40357(7) 0.02631(13) Uani 1 1 d . . . . .
C2 C 0.8978(3) 0.7125(2) 0.4346(2) 0.0173(4) Uani 1 1 d . . . . .
F3 F 0.4344(2) 0.1605(2) 0.15179(19) 0.0413(4) Uani 1 1 d . . . . .
O3 O 0.5846(2) 0.2411(2) -0.04651(18) 0.0286(4) Uani 1 1 d . . . . .
C3 C 0.9872(3) 0.6875(3) 0.5306(2) 0.0218(5) Uani 1 1 d . . . . .
H3 H 1.096590 0.691107 0.530285 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9160(3) 0.6574(3) 0.6263(2) 0.0240(5) Uani 1 1 d . . . . .
H4 H 0.976518 0.640056 0.691645 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7575(3) 0.6526(3) 0.6271(2) 0.0247(5) Uani 1 1 d . . . . .
H5 H 0.710898 0.634594 0.694962 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6643(3) 0.6737(3) 0.5297(2) 0.0212(5) Uani 1 1 d . . . . .
H6 H 0.554179 0.668013 0.529313 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9672(3) 0.7485(2) 0.3340(2) 0.0180(4) Uani 1 1 d . . . . .
H7 H 1.075342 0.751446 0.328744 0.022 Uiso 1 1 calc R U . . .
C8 C 0.9371(3) 0.8065(3) 0.1399(2) 0.0189(4) Uani 1 1 d . . . . .
C9 C 1.1237(3) 0.8707(4) 0.1758(3) 0.0345(6) Uani 1 1 d . . . . .
H9A H 1.168031 0.795486 0.177408 0.052 Uiso 1 1 calc R U . . .
H9B H 1.165934 0.959219 0.267504 0.052 Uiso 1 1 calc R U . . .
H9C H 1.157589 0.898623 0.105698 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8656(4) 0.6583(3) 0.0065(3) 0.0311(6) Uani 1 1 d . . . . .
H10A H 0.899583 0.672608 -0.070344 0.047 Uiso 1 1 calc R U . . .
H10B H 0.745242 0.621607 -0.014579 0.047 Uiso 1 1 calc R U . . .
H10C H 0.906069 0.585283 0.018394 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8656(3) 0.9185(3) 0.1282(3) 0.0289(6) Uani 1 1 d . . . . .
H11A H 0.895140 0.937844 0.052470 0.043 Uiso 1 1 calc R U . . .
H11B H 0.910088 1.012075 0.215889 0.043 Uiso 1 1 calc R U . . .
H11C H 0.745461 0.877619 0.108658 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5958(3) 0.2289(3) 0.1838(3) 0.0247(5) 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 2.112(2) . ?
Te1 N1 2.3080(18) . ?
Te1 Cl2 2.3351(6) . ?
Te1 Cl1 2.4529(6) . ?
Te1 O1 2.5225(17) . ?
S1 O3 1.4318(18) . ?
S1 O2 1.4333(18) . ?
S1 O1 1.4658(17) . ?
S1 C12 1.822(2) . ?
F1 C12 1.336(3) . ?
N1 C7 1.272(3) . ?
N1 C8 1.505(3) . ?
C1 C6 1.380(3) . ?
C1 C2 1.395(3) . ?
F2 C12 1.324(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.452(3) . ?
F3 C12 1.325(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.519(3) . ?
C8 C10 1.522(3) . ?
C8 C11 1.524(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 N1 76.42(8) . . ?
C1 Te1 Cl2 93.76(6) . . ?
N1 Te1 Cl2 88.37(5) . . ?
C1 Te1 Cl1 91.68(6) . . ?
N1 Te1 Cl1 167.83(5) . . ?
Cl2 Te1 Cl1 89.89(2) . . ?
C1 Te1 O1 79.94(7) . . ?
N1 Te1 O1 90.30(6) . . ?
Cl2 Te1 O1 173.70(4) . . ?
Cl1 Te1 O1 90.12(5) . . ?
O3 S1 O2 116.89(11) . . ?
O3 S1 O1 112.83(11) . . ?
O2 S1 O1 114.42(11) . . ?
O3 S1 C12 103.86(11) . . ?
O2 S1 C12 103.73(11) . . ?
O1 S1 C12 102.91(11) . . ?
S1 O1 Te1 140.60(11) . . ?
C7 N1 C8 123.88(19) . . ?
C7 N1 Te1 111.23(15) . . ?
C8 N1 Te1 123.67(13) . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 Te1 124.91(17) . . ?
C2 C1 Te1 113.83(15) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 122.4(2) . . ?
C1 C2 C7 118.26(19) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C7 C2 119.3(2) . . ?
N1 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
N1 C8 C9 110.53(19) . . ?
N1 C8 C10 106.61(18) . . ?
C9 C8 C10 111.8(2) . . ?
N1 C8 C11 107.05(18) . . ?
C9 C8 C11 110.2(2) . . ?
C10 C8 C11 110.5(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F2 C12 F3 108.8(2) . . ?
F2 C12 F1 107.8(2) . . ?
F3 C12 F1 107.7(2) . . ?
F2 C12 S1 110.41(17) . . ?
F3 C12 S1 111.70(17) . . ?
F1 C12 S1 110.36(17) . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_mo_ld190114Te1
_database_code_depnum_ccdc_archive 'CCDC 2254920'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 Cl4 O3 Te2'
_chemical_formula_sum            'C14 H10 Cl4 O3 Te2'
_chemical_formula_weight         623.22

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'
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'
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                   7.9086(4)
_cell_length_b                   8.7710(5)
_cell_length_c                   14.0259(6)
_cell_angle_alpha                105.762(2)
_cell_angle_beta                 98.604(2)
_cell_angle_gamma                97.406(2)
_cell_volume                     910.99(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24977
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'fluorescent yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.706
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            24977
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         27.546
_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             4208
_reflns_number_gt                3725
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0183P)²+3.1058P] 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         4208
_refine_ls_number_parameters     202
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.076
_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 0.89680(3) 0.38581(3) 0.22611(2) 0.01622(6) Uani 1 1 d . . . . .
Cl1 Cl 0.76882(13) 0.16824(11) 0.05820(7) 0.02647(14) Uani 1 1 d . . . . .
O1 O 0.6789(3) 0.3343(3) 0.26970(19) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.7839(4) 0.5457(4) 0.1568(2) 0.0145(6) Uani 1 1 d . . . . .
Te2 Te 0.55565(3) 0.11649(3) 0.24461(2) 0.01503(6) Uani 1 1 d . . . . .
Cl2 Cl 0.97956(13) 0.60558(11) 0.38380(7) 0.02647(14) Uani 1 1 d . . . . .
O2 O 1.1355(3) 0.5290(3) 0.1613(2) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.8916(4) 0.6394(4) 0.1148(2) 0.0162(6) Uani 1 1 d . . . . .
O3 O 0.3139(4) -0.1050(3) 0.2499(2) 0.0303(6) Uani 1 1 d . . . . .
Cl3 Cl 0.29497(12) 0.21973(12) 0.19234(7) 0.0271(2) Uani 1 1 d . . . . .
C3 C 0.8241(5) 0.7445(4) 0.0670(3) 0.0204(7) Uani 1 1 d . . . . .
H3 H 0.896937 0.808236 0.038984 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6493(5) 0.7555(4) 0.0607(3) 0.0212(7) Uani 1 1 d . . . . .
H4 H 0.601565 0.826200 0.027895 0.025 Uiso 1 1 calc R U . . .
Cl4 Cl 0.84716(12) 0.05818(13) 0.31610(8) 0.0292(2) Uani 1 1 d . . . . .
C5 C 0.5449(5) 0.6626(4) 0.1025(3) 0.0215(7) Uani 1 1 d . . . . .
H5 H 0.425573 0.671020 0.098117 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6102(5) 0.5573(4) 0.1508(3) 0.0185(7) Uani 1 1 d . . . . .
H6 H 0.536856 0.494480 0.179050 0.022 Uiso 1 1 calc R U . . .
C7 C 1.0718(5) 0.6208(4) 0.1198(3) 0.0206(7) Uani 1 1 d . . . . .
H7 H 1.143550 0.681912 0.089740 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5033(4) 0.1775(4) 0.3927(3) 0.0171(6) Uani 1 1 d . . . . .
C9 C 0.3622(5) 0.0815(5) 0.4105(3) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.3165(5) 0.1222(6) 0.5057(3) 0.0317(9) Uani 1 1 d . . . . .
H10 H 0.220083 0.059261 0.518337 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4120(6) 0.2537(6) 0.5807(3) 0.0338(9) Uani 1 1 d . . . . .
H11 H 0.381362 0.281421 0.645425 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5530(6) 0.3464(5) 0.5629(3) 0.0301(9) Uani 1 1 d . . . . .
H12 H 0.618262 0.436807 0.615571 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6000(5) 0.3077(5) 0.4675(3) 0.0233(7) Uani 1 1 d . . . . .
H13 H 0.696818 0.370638 0.455206 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2686(5) -0.0612(5) 0.3319(3) 0.0279(8) Uani 1 1 d . . . . .
H14 H 0.170035 -0.122330 0.343843 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.953(2) . ?
Te1 C1 2.125(3) . ?
Te1 Cl2 2.4416(10) . ?
Te1 Cl1 2.5612(10) . ?
O1 Te2 1.943(2) . ?
C1 C6 1.382(5) . ?
C1 C2 1.407(4) . ?
Te2 C8 2.117(3) . ?
Te2 Cl3 2.4490(9) . ?
Te2 Cl4 2.5442(10) . ?
O2 C7 1.230(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.448(5) . ?
O3 C14 1.232(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.369(5) . ?
C8 C9 1.404(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.448(6) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te1 C1 89.33(11) . . ?
O1 Te1 Cl2 86.61(8) . . ?
C1 Te1 Cl2 88.57(9) . . ?
O1 Te1 Cl1 87.74(8) . . ?
C1 Te1 Cl1 85.66(9) . . ?
Cl2 Te1 Cl1 171.97(3) . . ?
Te2 O1 Te1 123.95(13) . . ?
C6 C1 C2 120.2(3) . . ?
C6 C1 Te1 122.0(2) . . ?
C2 C1 Te1 117.7(2) . . ?
O1 Te2 C8 90.36(12) . . ?
O1 Te2 Cl3 85.59(8) . . ?
C8 Te2 Cl3 87.83(9) . . ?
O1 Te2 Cl4 85.59(8) . . ?
C8 Te2 Cl4 88.33(9) . . ?
Cl3 Te2 Cl4 170.35(4) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 120.9(3) . . ?
C1 C2 C7 118.8(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O2 C7 C2 122.6(3) . . ?
O2 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C13 C8 C9 121.3(3) . . ?
C13 C8 Te2 121.4(3) . . ?
C9 C8 Te2 117.3(3) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 C14 120.4(3) . . ?
C8 C9 C14 120.1(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 118.6(4) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O3 C14 C9 121.4(3) . . ?
O3 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?

_refine_diff_density_max         1.791
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_mo_ld220920Te1y
_database_code_depnum_ccdc_archive 'CCDC 2254921'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 Cl2 N2 Te, F6 Sb'
_chemical_formula_sum            'C16 H23 Cl2 F6 N2 Sb Te'
_chemical_formula_weight         677.61

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.6772(8)
_cell_length_b                   8.8511(5)
_cell_length_c                   20.6032(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.793(2)
_cell_angle_gamma                90
_cell_volume                     2213.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    41183
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4550
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.608
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            30575
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4549
_reflns_number_gt                4401
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'

_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)+26.8082P] 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         4549
_refine_ls_number_parameters     259
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_restrained_S_all      1.306
_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 0.30070(3) 0.80335(4) 0.34538(2) 0.00866(10) Uani 1 1 d . . . . .
Sb1 Sb 0.18018(3) 0.65905(5) 0.60830(2) 0.01455(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38029(12) 0.88826(16) 0.46271(7) 0.0155(3) Uani 1 1 d . . . . .
F1 F 0.1654(4) 0.7834(6) 0.5333(3) 0.0435(12) Uani 1 1 d . . . . .
N1 N 0.4764(4) 0.7396(6) 0.3449(2) 0.0122(9) Uani 1 1 d . . . . .
C1 C 0.3243(5) 0.5877(6) 0.3855(3) 0.0103(10) Uani 1 1 d . . . . .
Cl2 Cl 0.22941(13) 0.67349(18) 0.23258(7) 0.0205(3) Uani 1 1 d . . . . .
F2 F 0.1952(4) 0.5330(5) 0.6830(2) 0.0309(10) Uani 1 1 d . . . . .
N2 N 0.1405(4) 0.7495(6) 0.3712(3) 0.0132(10) Uani 1 1 d . . . . .
C2 C 0.4251(5) 0.5191(7) 0.3931(3) 0.0121(11) Uani 1 1 d . . . . .
F3 F 0.3343(3) 0.6664(5) 0.6282(3) 0.0346(10) Uani 1 1 d . . . . .
C3 C 0.4416(5) 0.3765(7) 0.4225(3) 0.0183(12) Uani 1 1 d . . . . .
H3 H 0.509587 0.325474 0.428066 0.022 Uiso 1 1 calc R U . . .
F4 F 0.1806(4) 0.8283(5) 0.6619(2) 0.0342(10) Uani 1 1 d . . . . .
C4 C 0.3586(6) 0.3089(7) 0.4436(3) 0.0181(12) Uani 1 1 d . . . . .
H4 H 0.370678 0.211512 0.463755 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2577(5) 0.3805(7) 0.4359(3) 0.0165(12) Uani 1 1 d . . . . .
H5 H 0.201386 0.331901 0.450118 0.020 Uiso 1 1 calc R U . . .
F5 F 0.0262(3) 0.6449(6) 0.5884(3) 0.0372(11) Uani 1 1 d . . . . .
C6 C 0.2405(5) 0.5250(6) 0.4070(3) 0.0116(11) Uani 1 1 d . . . . .
F6 F 0.1793(4) 0.4901(5) 0.5539(2) 0.0395(11) Uani 1 1 d . . . . .
C7 C 0.5045(5) 0.6079(7) 0.3693(3) 0.0141(11) Uani 1 1 d . . . . .
H7 H 0.575299 0.568326 0.371855 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5462(5) 0.8429(7) 0.3180(3) 0.0161(12) Uani 1 1 d . . . . .
C9 C 0.5590(6) 0.9893(9) 0.3592(4) 0.0302(16) Uani 1 1 d . . . . .
H9A H 0.600656 1.062993 0.340963 0.045 Uiso 1 1 calc R U . . .
H9B H 0.598456 0.968130 0.406684 0.045 Uiso 1 1 calc R U . . .
H9C H 0.485964 1.030416 0.356251 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4848(5) 0.8754(8) 0.2440(3) 0.0188(13) Uani 1 1 d . . . . .
H10A H 0.529624 0.941836 0.224568 0.028 Uiso 1 1 calc R U . . .
H10B H 0.414577 0.925034 0.241378 0.028 Uiso 1 1 calc R U . . .
H10C H 0.470788 0.780364 0.218595 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6587(5) 0.7746(9) 0.3239(4) 0.0248(14) Uani 1 1 d . . . . .
H11A H 0.702409 0.845812 0.305869 0.037 Uiso 1 1 calc R U . . .
H11B H 0.649485 0.680243 0.297920 0.037 Uiso 1 1 calc R U . . .
H11C H 0.696798 0.753649 0.371615 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1422(5) 0.6193(7) 0.3980(3) 0.0136(11) Uani 1 1 d . . . . .
H12 H 0.081114 0.584148 0.411699 0.016 Uiso 1 1 calc R U . . .
C13 C 0.0487(5) 0.8601(7) 0.3599(3) 0.0173(12) Uani 1 1 d . . . . .
C14 C -0.0434(6) 0.8049(9) 0.3882(4) 0.0294(16) Uani 1 1 d . . . . .
H14A H -0.101723 0.881226 0.379833 0.044 Uiso 1 1 calc R U . . .
H14B H -0.013688 0.787750 0.437093 0.044 Uiso 1 1 calc R U . . .
H14C H -0.073687 0.710180 0.365816 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0970(6) 1.0074(7) 0.3943(4) 0.0235(14) Uani 1 1 d . . . . .
H15A H 0.155742 1.041969 0.375662 0.035 Uiso 1 1 calc R U . . .
H15B H 0.127316 0.990657 0.443183 0.035 Uiso 1 1 calc R U . . .
H15C H 0.039036 1.084349 0.386150 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0056(6) 0.8838(9) 0.2834(4) 0.0304(16) Uani 1 1 d . . . . .
H16A H 0.065559 0.920380 0.266308 0.046 Uiso 1 1 calc R U . . .
H16B H -0.054030 0.958426 0.273396 0.046 Uiso 1 1 calc R U . . .
H16C H -0.022302 0.787848 0.261316 0.046 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 C1 2.067(6) . ?
Te1 N2 2.293(5) . ?
Te1 N1 2.300(5) . ?
Te1 Cl1 2.4529(14) . ?
Te1 Cl2 2.5151(15) . ?
Sb1 F4 1.861(4) . ?
Sb1 F1 1.862(5) . ?
Sb1 F2 1.866(4) . ?
Sb1 F6 1.867(4) . ?
Sb1 F3 1.877(4) . ?
Sb1 F5 1.880(4) . ?
N1 C7 1.279(8) . ?
N1 C8 1.487(8) . ?
C1 C6 1.380(8) . ?
C1 C2 1.383(8) . ?
N2 C12 1.275(8) . ?
N2 C13 1.487(7) . ?
C2 C3 1.389(9) . ?
C2 C7 1.470(8) . ?
C3 C4 1.385(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(8) . ?
C5 H5 0.9500 . ?
C6 C12 1.466(8) . ?
C7 H7 0.9500 . ?
C8 C11 1.522(9) . ?
C8 C10 1.525(9) . ?
C8 C9 1.532(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C13 C15 1.526(9) . ?
C13 C16 1.527(10) . ?
C13 C14 1.527(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 N2 75.6(2) . . ?
C1 Te1 N1 75.3(2) . . ?
N2 Te1 N1 150.86(18) . . ?
C1 Te1 Cl1 85.29(16) . . ?
N2 Te1 Cl1 88.55(13) . . ?
N1 Te1 Cl1 87.48(13) . . ?
C1 Te1 Cl2 85.38(16) . . ?
N2 Te1 Cl2 90.78(13) . . ?
N1 Te1 Cl2 88.51(13) . . ?
Cl1 Te1 Cl2 170.52(5) . . ?
F4 Sb1 F1 89.9(2) . . ?
F4 Sb1 F2 90.5(2) . . ?
F1 Sb1 F2 179.5(2) . . ?
F4 Sb1 F6 179.6(2) . . ?
F1 Sb1 F6 89.7(2) . . ?
F2 Sb1 F6 89.9(2) . . ?
F4 Sb1 F3 91.1(2) . . ?
F1 Sb1 F3 90.5(2) . . ?
F2 Sb1 F3 89.4(2) . . ?
F6 Sb1 F3 89.1(2) . . ?
F4 Sb1 F5 90.4(2) . . ?
F1 Sb1 F5 90.5(2) . . ?
F2 Sb1 F5 89.6(2) . . ?
F6 Sb1 F5 89.4(2) . . ?
F3 Sb1 F5 178.2(2) . . ?
C7 N1 C8 125.3(5) . . ?
C7 N1 Te1 112.5(4) . . ?
C8 N1 Te1 122.2(4) . . ?
C6 C1 C2 124.0(5) . . ?
C6 C1 Te1 117.7(4) . . ?
C2 C1 Te1 118.2(4) . . ?
C12 N2 C13 125.2(5) . . ?
C12 N2 Te1 112.5(4) . . ?
C13 N2 Te1 122.2(4) . . ?
C1 C2 C3 117.8(6) . . ?
C1 C2 C7 115.3(5) . . ?
C3 C2 C7 126.9(6) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.5(6) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 117.6(5) . . ?
C1 C6 C12 115.8(5) . . ?
C5 C6 C12 126.6(5) . . ?
N1 C7 C2 118.6(5) . . ?
N1 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
N1 C8 C11 111.8(5) . . ?
N1 C8 C10 107.6(5) . . ?
C11 C8 C10 110.5(5) . . ?
N1 C8 C9 107.0(5) . . ?
C11 C8 C9 110.2(6) . . ?
C10 C8 C9 109.6(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 118.5(5) . . ?
N2 C12 H12 120.8 . . ?
C6 C12 H12 120.8 . . ?
N2 C13 C15 107.4(5) . . ?
N2 C13 C16 106.4(5) . . ?
C15 C13 C16 109.7(6) . . ?
N2 C13 C14 112.3(5) . . ?
C15 C13 C14 110.2(6) . . ?
C16 C13 C14 110.7(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_ld161128Te1
_database_code_depnum_ccdc_archive 'CCDC 2254919'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 Cl N Te'
_chemical_formula_sum            'C19 H22 Cl N Te'
_chemical_formula_weight         427.43

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.4820(6)
_cell_length_b                   14.8539(12)
_cell_length_c                   26.6321(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.310(6)
_cell_angle_gamma                90
_cell_volume                     3740.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29816
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    1.730
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.049
-1 -1 1 0.043
0 1 0 0.072
0 0 1 0.100
-1 0 -1 0.127


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(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  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29757
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8488
_reflns_number_gt                5881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+11.7489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8488
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te2 Te 0.25371(3) -0.16956(2) 0.085701(12) 0.02333(9) Uani 1 1 d . . .
Te1 Te -0.27193(3) -0.24974(3) -0.118406(12) 0.02466(9) Uani 1 1 d . . .
Cl1 Cl -0.47129(15) -0.27327(11) -0.18761(5) 0.0418(4) Uani 1 1 d . . .
Cl2 Cl 0.2152(2) -0.05621(12) 0.01553(6) 0.0604(5) Uani 1 1 d . . .
N1 N -0.0878(4) -0.2086(3) -0.06877(14) 0.0212(9) Uani 1 1 d . . .
C106 C 0.4595(5) -0.0065(3) 0.10399(19) 0.0258(11) Uani 1 1 d . . .
H106 H 0.4238 0.0161 0.0730 0.031 Uiso 1 1 d R . .
C13 C 0.0736(5) -0.3233(4) -0.03338(18) 0.0272(12) Uani 1 1 d . . .
C113 C 0.1482(6) -0.3387(4) 0.19616(19) 0.0308(12) Uani 1 1 d . . .
C8 C -0.0389(5) -0.2642(3) -0.02701(17) 0.0221(11) Uani 1 1 d . . .
C110 C 0.2828(7) -0.4934(4) 0.1647(2) 0.0381(14) Uani 1 1 d . . .
H110 H 0.3271 -0.5456 0.1546 0.046 Uiso 1 1 d R . .
C111 C 0.1653(6) -0.4999(4) 0.1913(2) 0.0416(16) Uani 1 1 d . . .
H111 H 0.1302 -0.5562 0.1992 0.050 Uiso 1 1 d R . .
C14 C -0.2284(5) -0.1957(4) 0.02338(19) 0.0328(13) Uani 1 1 d . . .
H14 H -0.2396 -0.1600 -0.0076 0.039 Uiso 1 1 d R . .
C11 C 0.0403(6) -0.3821(4) 0.0489(2) 0.0399(15) Uani 1 1 d . . .
H11 H 0.0665 -0.4223 0.0747 0.048 Uiso 1 1 d R . .
C17 C 0.1550(6) -0.3240(4) -0.0803(2) 0.0359(13) Uani 1 1 d . . .
H17 H 0.1089 -0.2817 -0.1045 0.043 Uiso 1 1 d R . .
C102 C 0.4678(5) -0.1210(3) 0.16800(18) 0.0205(10) Uani 1 1 d . . .
C116 C 0.4701(7) -0.4719(5) 0.0805(2) 0.0554(19) Uani 1 1 d . . .
H116A H 0.5401 -0.4554 0.0580 0.066 Uiso 1 1 d R . .
H116B H 0.3787 -0.4737 0.0624 0.066 Uiso 1 1 d R . .
H116C H 0.4922 -0.5302 0.0946 0.066 Uiso 1 1 d R . .
C1 C -0.2021(5) -0.1337(3) -0.15308(18) 0.0239(11) Uani 1 1 d . . .
C108 C 0.2690(5) -0.3332(4) 0.16862(17) 0.0228(11) Uani 1 1 d . . .
C101 C 0.4105(5) -0.0877(3) 0.12162(17) 0.0208(11) Uani 1 1 d . . .
C115 C 0.5997(7) -0.4135(5) 0.1587(3) 0.0567(19) Uani 1 1 d . . .
H115A H 0.6021 -0.3676 0.1841 0.068 Uiso 1 1 d R . .
H115B H 0.6822 -0.4086 0.1400 0.068 Uiso 1 1 d R . .
H115C H 0.5982 -0.4717 0.1744 0.068 Uiso 1 1 d R . .
C18 C 0.1566(7) -0.4158(4) -0.1051(2) 0.0465(16) Uani 1 1 d . . .
H18A H 0.1995 -0.4586 -0.0817 0.056 Uiso 1 1 d R . .
H18B H 0.2101 -0.4127 -0.1343 0.056 Uiso 1 1 d R . .
H18C H 0.0616 -0.4343 -0.1151 0.056 Uiso 1 1 d R . .
C103 C 0.5711(5) -0.0716(4) 0.1964(2) 0.0296(12) Uani 1 1 d . . .
H103 H 0.6084 -0.0938 0.2273 0.036 Uiso 1 1 d R . .
C16 C -0.1896(7) -0.1311(4) 0.0666(2) 0.0507(17) Uani 1 1 d . . .
H16A H -0.1756 -0.1640 0.0976 0.061 Uiso 1 1 d R . .
H16B H -0.2645 -0.0882 0.0692 0.061 Uiso 1 1 d R . .
H16C H -0.1040 -0.1000 0.0602 0.061 Uiso 1 1 d R . .
C7 C -0.0234(5) -0.1387(3) -0.08333(18) 0.0254(12) Uani 1 1 d . . .
H7 H 0.0582 -0.1174 -0.0657 0.031 Uiso 1 1 d R . .
C15 C -0.3688(7) -0.2421(6) 0.0293(3) 0.073(2) Uani 1 1 d . . .
H15A H -0.3927 -0.2790 0.0003 0.088 Uiso 1 1 d R . .
H15B H -0.4413 -0.1977 0.0324 0.088 Uiso 1 1 d R . .
H15C H -0.3612 -0.2791 0.0589 0.088 Uiso 1 1 d R . .
C2 C -0.0812(5) -0.0959(3) -0.12865(17) 0.0236(11) Uani 1 1 d . . .
C109 C 0.3361(6) -0.4097(4) 0.15228(19) 0.0293(12) Uani 1 1 d . . .
C118 C 0.1208(6) -0.2431(5) 0.2716(2) 0.0569(19) Uani 1 1 d . . .
H118A H 0.0866 -0.2930 0.2901 0.068 Uiso 1 1 d R . .
H118B H 0.0804 -0.1883 0.2830 0.068 Uiso 1 1 d R . .
H118C H 0.2220 -0.2402 0.2769 0.068 Uiso 1 1 d R . .
N2 N 0.3219(4) -0.2466(3) 0.15606(13) 0.0206(8) Uani 1 1 d . . .
C19 C 0.3067(6) -0.2910(5) -0.0674(3) 0.0549(18) Uani 1 1 d . . .
H19A H 0.3052 -0.2361 -0.0485 0.066 Uiso 1 1 d R . .
H19B H 0.3519 -0.2806 -0.0980 0.066 Uiso 1 1 d R . .
H19C H 0.3581 -0.3361 -0.0478 0.066 Uiso 1 1 d R . .
C104 C 0.6168(5) 0.0091(4) 0.1788(2) 0.0342(13) Uani 1 1 d . . .
H104 H 0.6840 0.0426 0.1980 0.041 Uiso 1 1 d R . .
C5 C -0.2004(6) -0.0187(4) -0.2155(2) 0.0359(14) Uani 1 1 d . . .
H5 H -0.2425 0.0088 -0.2442 0.043 Uiso 1 1 d R . .
C105 C 0.5627(5) 0.0404(4) 0.1326(2) 0.0311(13) Uani 1 1 d . . .
H105 H 0.5959 0.0944 0.1203 0.037 Uiso 1 1 d R . .
C3 C -0.0181(6) -0.0218(4) -0.1494(2) 0.0344(13) Uani 1 1 d . . .
H3 H 0.0653 0.0013 -0.1339 0.041 Uiso 1 1 d R . .
C117 C 0.0783(6) -0.2558(4) 0.2156(2) 0.0360(13) Uani 1 1 d . . .
H117 H 0.1133 -0.2037 0.1977 0.043 Uiso 1 1 d R . .
C112 C 0.0982(6) -0.4235(4) 0.2066(2) 0.0425(16) Uani 1 1 d . . .
H112 H 0.0180 -0.4291 0.2244 0.051 Uiso 1 1 d R . .
C107 C 0.4179(5) -0.2058(4) 0.18446(18) 0.0251(11) Uani 1 1 d . . .
H107 H 0.4530 -0.2309 0.2149 0.030 Uiso 1 1 d R . .
C114 C 0.4683(6) -0.4032(4) 0.1234(2) 0.0368(14) Uani 1 1 d . . .
H114 H 0.4705 -0.3430 0.1084 0.044 Uiso 1 1 d R . .
C6 C -0.2634(6) -0.0942(4) -0.19649(18) 0.0308(13) Uani 1 1 d . . .
H6 H -0.3452 -0.1182 -0.2127 0.037 Uiso 1 1 d R . .
C10 C -0.0695(6) -0.3224(4) 0.05434(19) 0.0354(14) Uani 1 1 d . . .
H10 H -0.1158 -0.3228 0.0839 0.042 Uiso 1 1 d R . .
C12 C 0.1104(6) -0.3823(4) 0.0058(2) 0.0362(14) Uani 1 1 d . . .
H12 H 0.1840 -0.4229 0.0028 0.043 Uiso 1 1 d R . .
C4 C -0.0766(7) 0.0164(4) -0.1928(2) 0.0399(15) Uani 1 1 d . . .
H4 H -0.0341 0.0660 -0.2067 0.048 Uiso 1 1 d R . .
C9 C -0.1121(5) -0.2622(4) 0.01663(17) 0.0259(11) Uani 1 1 d . . .
C119 C -0.0819(6) -0.2568(5) 0.2069(2) 0.0449(15) Uani 1 1 d . . .
H119A H -0.1081 -0.2624 0.1715 0.054 Uiso 1 1 d R . .
H119B H -0.1197 -0.2018 0.2192 0.054 Uiso 1 1 d R . .
H119C H -0.1191 -0.3069 0.2244 0.054 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te2 C101 2.095(5) . ?
Te2 N2 2.249(4) . ?
Te2 Cl2 2.5216(15) . ?
Te1 C1 2.086(5) . ?
Te1 N1 2.196(4) . ?
Te1 Cl1 2.5628(13) . ?
N1 C7 1.279(6) . ?
N1 C8 1.435(6) . ?
C106 C105 1.382(7) . ?
C106 C101 1.387(7) . ?
C106 H106 0.9301 . ?
C13 C12 1.388(7) . ?
C13 C8 1.401(7) . ?
C13 C17 1.517(7) . ?
C113 C112 1.382(8) . ?
C113 C108 1.409(7) . ?
C113 C117 1.508(8) . ?
C8 C9 1.398(7) . ?
C110 C111 1.367(8) . ?
C110 C109 1.392(8) . ?
C110 H110 0.9299 . ?
C111 C112 1.378(9) . ?
C111 H111 0.9301 . ?
C14 C9 1.501(7) . ?
C14 C15 1.518(8) . ?
C14 C16 1.523(8) . ?
C14 H14 0.9800 . ?
C11 C12 1.369(8) . ?
C11 C10 1.383(8) . ?
C11 H11 0.9300 . ?
C17 C18 1.516(8) . ?
C17 C19 1.533(8) . ?
C17 H17 0.9800 . ?
C102 C103 1.400(7) . ?
C102 C101 1.402(6) . ?
C102 C107 1.426(7) . ?
C116 C114 1.532(8) . ?
C116 H116A 0.9600 . ?
C116 H116B 0.9600 . ?
C116 H116C 0.9599 . ?
C1 C6 1.385(7) . ?
C1 C2 1.394(7) . ?
C108 C109 1.388(7) . ?
C108 N2 1.429(6) . ?
C115 C114 1.512(8) . ?
C115 H115A 0.9600 . ?
C115 H115B 0.9601 . ?
C115 H115C 0.9600 . ?
C18 H18A 0.9599 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C103 C104 1.370(8) . ?
C103 H103 0.9301 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 C2 1.436(7) . ?
C7 H7 0.9301 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9599 . ?
C2 C3 1.387(7) . ?
C109 C114 1.522(8) . ?
C118 C117 1.526(8) . ?
C118 H118A 0.9600 . ?
C118 H118B 0.9600 . ?
C118 H118C 0.9600 . ?
N2 C107 1.290(6) . ?
C19 H19A 0.9602 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9601 . ?
C104 C105 1.379(7) . ?
C104 H104 0.9299 . ?
C5 C4 1.381(8) . ?
C5 C6 1.384(8) . ?
C5 H5 0.9298 . ?
C105 H105 0.9300 . ?
C3 C4 1.367(8) . ?
C3 H3 0.9300 . ?
C117 C119 1.519(7) . ?
C117 H117 0.9800 . ?
C112 H112 0.9299 . ?
C107 H107 0.9301 . ?
C114 H114 0.9800 . ?
C6 H6 0.9300 . ?
C10 C9 1.382(7) . ?
C10 H10 0.9301 . ?
C12 H12 0.9299 . ?
C4 H4 0.9301 . ?
C119 H119A 0.9601 . ?
C119 H119B 0.9600 . ?
C119 H119C 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
C101 Te2 N2 76.42(17) . . ?
C101 Te2 Cl2 90.53(14) . . ?
N2 Te2 Cl2 166.90(11) . . ?
C1 Te1 N1 76.83(17) . . ?
C1 Te1 Cl1 92.05(14) . . ?
N1 Te1 Cl1 168.78(11) . . ?
C7 N1 C8 124.6(4) . . ?
C7 N1 Te1 114.8(3) . . ?
C8 N1 Te1 120.2(3) . . ?
C105 C106 C101 119.6(5) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.3 . . ?
C12 C13 C8 117.1(5) . . ?
C12 C13 C17 120.0(5) . . ?
C8 C13 C17 122.9(5) . . ?
C112 C113 C108 117.5(5) . . ?
C112 C113 C117 120.6(5) . . ?
C108 C113 C117 121.8(5) . . ?
C9 C8 C13 123.0(4) . . ?
C9 C8 N1 118.7(4) . . ?
C13 C8 N1 118.2(4) . . ?
C111 C110 C109 120.7(6) . . ?
C111 C110 H110 119.6 . . ?
C109 C110 H110 119.7 . . ?
C110 C111 C112 120.5(6) . . ?
C110 C111 H111 120.1 . . ?
C112 C111 H111 119.4 . . ?
C9 C14 C15 111.8(5) . . ?
C9 C14 C16 111.6(4) . . ?
C15 C14 C16 111.8(5) . . ?
C9 C14 H14 106.9 . . ?
C15 C14 H14 107.0 . . ?
C16 C14 H14 107.5 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.7 . . ?
C18 C17 C13 112.8(5) . . ?
C18 C17 C19 110.2(5) . . ?
C13 C17 C19 109.9(5) . . ?
C18 C17 H17 108.0 . . ?
C13 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C103 C102 C101 120.1(5) . . ?
C103 C102 C107 122.1(5) . . ?
C101 C102 C107 117.8(4) . . ?
C114 C116 H116A 110.0 . . ?
C114 C116 H116B 109.5 . . ?
H116A C116 H116B 109.5 . . ?
C114 C116 H116C 108.9 . . ?
H116A C116 H116C 109.5 . . ?
H116B C116 H116C 109.5 . . ?
C6 C1 C2 119.8(5) . . ?
C6 C1 Te1 126.3(4) . . ?
C2 C1 Te1 113.8(4) . . ?
C109 C108 C113 121.7(5) . . ?
C109 C108 N2 119.1(4) . . ?
C113 C108 N2 119.2(5) . . ?
C106 C101 C102 119.2(4) . . ?
C106 C101 Te2 126.5(4) . . ?
C102 C101 Te2 114.4(4) . . ?
C114 C115 H115A 109.9 . . ?
C114 C115 H115B 109.6 . . ?
H115A C115 H115B 109.5 . . ?
C114 C115 H115C 108.9 . . ?
H115A C115 H115C 109.5 . . ?
H115B C115 H115C 109.5 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.7 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C104 C103 C102 120.0(5) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 119.8 . . ?
C14 C16 H16A 109.8 . . ?
C14 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.1 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C7 C2 117.0(5) . . ?
N1 C7 H7 121.4 . . ?
C2 C7 H7 121.6 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 C7 122.5(5) . . ?
C1 C2 C7 117.5(5) . . ?
C108 C109 C110 118.3(5) . . ?
C108 C109 C114 121.4(5) . . ?
C110 C109 C114 120.2(5) . . ?
C117 C118 H118A 109.4 . . ?
C117 C118 H118B 109.4 . . ?
H118A C118 H118B 109.5 . . ?
C117 C118 H118C 109.6 . . ?
H118A C118 H118C 109.5 . . ?
H118B C118 H118C 109.5 . . ?
C107 N2 C108 122.0(4) . . ?
C107 N2 Te2 113.3(3) . . ?
C108 N2 Te2 124.7(3) . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.2 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C103 C104 C105 119.6(5) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.3 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.0 . . ?
C104 C105 C106 121.5(5) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.0 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 119.5 . . ?
C113 C117 C119 113.5(5) . . ?
C113 C117 C118 110.2(5) . . ?
C119 C117 C118 109.8(4) . . ?
C113 C117 H117 107.7 . . ?
C119 C117 H117 107.7 . . ?
C118 C117 H117 107.7 . . ?
C111 C112 C113 121.2(6) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.3 . . ?
N2 C107 C102 118.1(4) . . ?
N2 C107 H107 120.8 . . ?
C102 C107 H107 121.1 . . ?
C115 C114 C109 110.5(5) . . ?
C115 C114 C116 109.9(5) . . ?
C109 C114 C116 113.0(5) . . ?
C115 C114 H114 107.7 . . ?
C109 C114 H114 107.9 . . ?
C116 C114 H114 107.6 . . ?
C5 C6 C1 118.9(5) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.5 . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.4 . . ?
C11 C12 C13 121.2(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.5 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.4 . . ?
C10 C9 C8 117.0(5) . . ?
C10 C9 C14 121.0(5) . . ?
C8 C9 C14 121.9(5) . . ?
C117 C119 H119A 109.5 . . ?
C117 C119 H119B 109.5 . . ?
H119A C119 H119B 109.5 . . ?
C117 C119 H119C 109.4 . . ?
H119A C119 H119C 109.5 . . ?
H119B C119 H119C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_mo_ld180419Te1
_database_code_depnum_ccdc_archive 'CCDC 2254922'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT972_mo_ld180419Te1      
;
PROBLEM: Check Calcd Resid. Dens. 0.73Ang From C1...  
RESPONSE: DIRA KOMENT NUTNY!!!!
;

# end Validation Reply Form

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 Cl2 N2 Te, C F3 O3 S'
_chemical_formula_sum            'C17 H23 Cl2 F3 N2 O3 S Te'
_chemical_formula_weight         590.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   12.2012(8)
_cell_length_b                   8.8429(6)
_cell_length_c                   20.7838(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.101(2)
_cell_angle_gamma                90
_cell_volume                     2207.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    44104
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.801
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            42725
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5091
_reflns_number_gt                4626
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0152P)²+12.6748P] 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         5091
_refine_ls_number_parameters     279
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.238
_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 0.46846(2) 0.18594(3) 0.65769(2) 0.01083(8) Uani 1 1 d . . . . .
Cl1 Cl 0.52376(9) 0.30587(14) 0.76727(5) 0.0248(2) Uani 1 1 d . . . . .
S1 S -0.03870(10) 0.66292(13) 0.62022(6) 0.0239(2) Uani 1 1 d D . . . .
O1 O -0.0524(3) 0.7952(5) 0.65782(19) 0.0387(9) Uani 1 1 d . . . . .
N1 N 0.2874(3) 0.2495(4) 0.65798(17) 0.0146(7) Uani 1 1 d . . . . .
C1 C 0.453650 0.402990 0.620670 0.0127(7) Uani 1 1 d . . . . .
Cl2 Cl 0.41358(9) 0.10453(12) 0.54339(5) 0.0206(2) Uani 1 1 d . . . . .
O2 O 0.0754(3) 0.6179(5) 0.6238(2) 0.0478(11) Uani 1 1 d . . . . .
N2 N 0.6416(3) 0.2421(4) 0.63355(17) 0.0149(7) Uani 1 1 d . . . . .
C2 C 0.3510(3) 0.4708(5) 0.6134(2) 0.0152(8) Uani 1 1 d . . . . .
C3 C 0.3378(4) 0.6151(5) 0.5855(2) 0.0209(9) Uani 1 1 d . . . . .
H3 H 0.267867 0.665219 0.579785 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4301(4) 0.6835(5) 0.5662(2) 0.0229(9) Uani 1 1 d . . . . .
H4 H 0.421977 0.781434 0.547170 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5331(4) 0.6132(5) 0.5741(2) 0.0209(9) Uani 1 1 d . . . . .
H5 H 0.594654 0.662452 0.560753 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5452(3) 0.4686(5) 0.60183(19) 0.0143(8) Uani 1 1 d . . . . .
C7 C 0.2629(3) 0.3825(5) 0.6356(2) 0.0185(8) Uani 1 1 d . . . . .
H7 H 0.190045 0.422509 0.633325 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2577(4) 0.1058(6) 0.7528(2) 0.0264(10) Uani 1 1 d . . . . .
H9A H 0.207702 0.037231 0.770797 0.040 Uiso 1 1 calc R U . . .
H9B H 0.266955 0.199278 0.778485 0.040 Uiso 1 1 calc R U . . .
H9C H 0.330292 0.057139 0.754485 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2083(3) 0.1427(5) 0.6823(2) 0.0206(9) Uani 1 1 d . . . . .
C10 C 0.2031(4) 0.0009(6) 0.6396(3) 0.0318(11) Uani 1 1 d . . . . .
H10A H 0.174693 0.027894 0.593978 0.048 Uiso 1 1 calc R U . . .
H10B H 0.153495 -0.073601 0.654357 0.048 Uiso 1 1 calc R U . . .
H10C H 0.277907 -0.042272 0.643065 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0927(4) 0.2121(7) 0.6769(3) 0.0446(16) Uani 1 1 d . . . . .
H11A H 0.062970 0.234412 0.630952 0.067 Uiso 1 1 calc R U . . .
H11B H 0.097584 0.305889 0.702367 0.067 Uiso 1 1 calc R U . . .
H11C H 0.043309 0.140760 0.693828 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6470(3) 0.3759(5) 0.6107(2) 0.0169(8) Uani 1 1 d . . . . .
H12 H 0.714306 0.414037 0.599863 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7387(3) 0.1350(5) 0.6448(2) 0.0188(9) Uani 1 1 d . . . . .
C14 C 0.6896(4) -0.0242(5) 0.6390(3) 0.0353(13) Uani 1 1 d . . . . .
H14A H 0.636720 -0.033336 0.597870 0.053 Uiso 1 1 calc R U . . .
H14B H 0.651022 -0.043298 0.675779 0.053 Uiso 1 1 calc R U . . .
H14C H 0.749558 -0.098296 0.639686 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8100(4) 0.1559(6) 0.5919(3) 0.0288(11) Uani 1 1 d . . . . .
H15A H 0.764158 0.139799 0.548829 0.043 Uiso 1 1 calc R U . . .
H15B H 0.871283 0.082737 0.598668 0.043 Uiso 1 1 calc R U . . .
H15C H 0.840443 0.258777 0.594398 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8040(5) 0.1649(8) 0.7120(3) 0.0445(16) Uani 1 1 d . . . . .
H16A H 0.865273 0.092232 0.721620 0.067 Uiso 1 1 calc R U . . .
H16B H 0.754926 0.154239 0.744398 0.067 Uiso 1 1 calc R U . . .
H16C H 0.834134 0.267870 0.713878 0.067 Uiso 1 1 calc R U . . .
C17 C -0.0737(5) 0.7302(7) 0.5358(3) 0.0503(17) Uani 1 1 d D . . . .
F1 F -0.0833(8) 0.6158(12) 0.4939(5) 0.061(2) Uani 0.686(13) 1 d D . P A 1
F2 F -0.0239(9) 0.8535(10) 0.5252(4) 0.081(2) Uani 0.686(13) 1 d D . P A 1
F3 F -0.1869(8) 0.7653(13) 0.5266(5) 0.088(3) Uani 0.686(13) 1 d D . P A 1
O3 O -0.1089(8) 0.5349(10) 0.6249(4) 0.059(2) Uani 0.788(19) 1 d D . P B 1
O3A O -0.150(2) 0.598(4) 0.6128(17) 0.059(2) Uani 0.212(19) 1 d D . P B 2
F3A F -0.1441(18) 0.833(3) 0.5201(13) 0.088(3) Uani 0.314(13) 1 d D U P A 3
F2A F 0.0238(16) 0.800(2) 0.5243(10) 0.081(2) Uani 0.314(13) 1 d D U P A 3
F1A F -0.0448(18) 0.640(3) 0.4921(11) 0.061(2) Uani 0.314(13) 1 d D U P A 3


_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 2.0639(3) . ?
Te1 N1 2.280(3) . ?
Te1 N2 2.310(3) . ?
Te1 Cl2 2.4600(11) . ?
Te1 Cl1 2.4956(11) . ?
S1 O1 1.433(4) . ?
S1 O3 1.433(6) . ?
S1 O2 1.437(4) . ?
S1 O3A 1.456(17) . ?
S1 C17 1.830(6) . ?
N1 C7 1.281(6) . ?
N1 C8 1.501(5) . ?
C1 C2 1.373(4) . ?
C1 C6 1.375(4) . ?
N2 C12 1.281(6) . ?
N2 C13 1.503(5) . ?
C2 C3 1.399(6) . ?
C2 C7 1.467(6) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(6) . ?
C5 H5 0.9500 . ?
C6 C12 1.473(6) . ?
C7 H7 0.9500 . ?
C9 C8 1.518(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C11 1.524(6) . ?
C8 C10 1.532(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C13 C16 1.506(7) . ?
C13 C14 1.527(7) . ?
C13 C15 1.527(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 F3A 1.253(15) . ?
C17 F2 1.286(10) . ?
C17 F1A 1.302(16) . ?
C17 F1 1.326(10) . ?
C17 F3 1.396(9) . ?
C17 F2A 1.397(15) . ?
F2A F1A 1.72(3) . ?

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 N1 75.54(9) . . ?
C1 Te1 N2 75.09(9) . . ?
N1 Te1 N2 150.58(13) . . ?
C1 Te1 Cl2 85.47(3) . . ?
N1 Te1 Cl2 88.56(9) . . ?
N2 Te1 Cl2 87.57(9) . . ?
C1 Te1 Cl1 86.39(3) . . ?
N1 Te1 Cl1 89.99(9) . . ?
N2 Te1 Cl1 89.75(9) . . ?
Cl2 Te1 Cl1 171.83(4) . . ?
O1 S1 O3 118.7(4) . . ?
O1 S1 O2 113.7(3) . . ?
O3 S1 O2 111.3(5) . . ?
O1 S1 O3A 100.5(14) . . ?
O2 S1 O3A 140.7(15) . . ?
O1 S1 C17 103.1(3) . . ?
O3 S1 C17 106.3(5) . . ?
O2 S1 C17 101.5(3) . . ?
O3A S1 C17 88.2(15) . . ?
C7 N1 C8 125.2(4) . . ?
C7 N1 Te1 113.0(3) . . ?
C8 N1 Te1 121.8(3) . . ?
C2 C1 C6 123.7(2) . . ?
C2 C1 Te1 117.75(17) . . ?
C6 C1 Te1 118.44(17) . . ?
C12 N2 C13 123.3(4) . . ?
C12 N2 Te1 112.8(3) . . ?
C13 N2 Te1 123.8(3) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 C7 116.0(3) . . ?
C3 C2 C7 125.3(4) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 118.1(3) . . ?
C1 C6 C12 116.1(3) . . ?
C5 C6 C12 125.8(4) . . ?
N1 C7 C2 117.7(4) . . ?
N1 C7 H7 121.1 . . ?
C2 C7 H7 121.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 C9 106.9(3) . . ?
N1 C8 C11 111.3(4) . . ?
C9 C8 C11 111.4(4) . . ?
N1 C8 C10 106.4(3) . . ?
C9 C8 C10 110.6(4) . . ?
C11 C8 C10 110.1(4) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 117.6(4) . . ?
N2 C12 H12 121.2 . . ?
C6 C12 H12 121.2 . . ?
N2 C13 C16 107.9(4) . . ?
N2 C13 C14 106.3(3) . . ?
C16 C13 C14 111.8(5) . . ?
N2 C13 C15 110.2(4) . . ?
C16 C13 C15 111.8(4) . . ?
C14 C13 C15 108.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F3A C17 F1A 121.1(17) . . ?
F2 C17 F1 121.5(9) . . ?
F2 C17 F3 105.9(7) . . ?
F1 C17 F3 96.2(8) . . ?
F3A C17 F2A 101.5(14) . . ?
F1A C17 F2A 79.0(16) . . ?
F3A C17 S1 121.3(14) . . ?
F2 C17 S1 113.8(5) . . ?
F1A C17 S1 115.2(13) . . ?
F1 C17 S1 111.1(7) . . ?
F3 C17 S1 105.2(6) . . ?
F2A C17 S1 104.2(9) . . ?
C17 F2A F1A 48.1(9) . . ?
C17 F1A F2A 53.0(11) . . ?

_refine_diff_density_max         1.051
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_mo_ld210816Te1
_database_code_depnum_ccdc_archive 'CCDC 2254923'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 N2 Te, F6 Sb'
_chemical_formula_sum            'C16 H23 F6 N2 Sb Te'
_chemical_formula_weight         606.71

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   12.2981(13)
_cell_length_b                   9.0873(9)
_cell_length_c                   18.2137(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.656(4)
_cell_angle_gamma                90
_cell_volume                     2017.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    59963
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.764
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            58182
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         27.570
_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             4653
_reflns_number_gt                4355
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0070P)²+6.4180P] 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         4653
_refine_ls_number_parameters     241
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_restrained_S_all      1.322
_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 0.25872(2) 1.12757(2) 0.35947(2) 0.01442(7) Uani 1 1 d . U . . .
Sb1 Sb 0.22795(2) 0.33886(3) 0.61004(2) 0.01773(7) Uani 1 1 d . U . . .
F1 F 0.3504(2) 0.3481(3) 0.55875(17) 0.0419(7) Uani 1 1 d . U . . .
N1 N 0.4398(2) 1.0642(3) 0.36661(17) 0.0155(6) Uani 1 1 d . U . . .
C1 C 0.2625(3) 0.9085(4) 0.37983(19) 0.0131(6) Uani 1 1 d . U . . .
F2 F 0.10664(19) 0.3265(3) 0.66206(15) 0.0288(5) Uani 1 1 d . U . . .
N2 N 0.0819(2) 1.0676(3) 0.36593(17) 0.0144(6) Uani 1 1 d . U . . .
C2 C 0.3626(3) 0.8349(4) 0.3860(2) 0.0150(7) Uani 1 1 d . U . . .
F3 F 0.1817(2) 0.1650(3) 0.56016(15) 0.0305(6) Uani 1 1 d . U . . .
C3 C 0.3644(3) 0.6844(4) 0.4023(2) 0.0182(7) Uani 1 1 d . U . . .
H3 H 0.4315 0.6315 0.4065 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2678(3) 0.6129(4) 0.4122(2) 0.0186(7) Uani 1 1 d . U . . .
H4 H 0.2700 0.5108 0.4236 0.022 Uiso 1 1 calc R U . . .
F4 F 0.1445(2) 0.4464(3) 0.53550(17) 0.0428(7) Uani 1 1 d . U . . .
F5 F 0.2718(2) 0.5121(3) 0.66101(18) 0.0431(7) Uani 1 1 d . U . . .
C5 C 0.1681(3) 0.6865(4) 0.4059(2) 0.0191(7) Uani 1 1 d . U . . .
H5 H 0.1028 0.6356 0.4129 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1650(3) 0.8372(4) 0.3890(2) 0.0148(7) Uani 1 1 d . U . . .
F6 F 0.3107(2) 0.2248(3) 0.68278(15) 0.0369(6) Uani 1 1 d . U . . .
C7 C 0.4571(3) 0.9264(4) 0.3781(2) 0.0171(7) Uani 1 1 d . U . . .
H7 H 0.5288 0.8859 0.3813 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5306(3) 1.1694(4) 0.3585(2) 0.0206(8) Uani 1 1 d . U . . .
C9 C 0.6322(3) 1.1341(5) 0.4128(3) 0.0279(9) Uani 1 1 d . U . . .
H9A H 0.6636 1.0406 0.3990 0.042 Uiso 1 1 calc R U . . .
H9B H 0.6120 1.1261 0.4630 0.042 Uiso 1 1 calc R U . . .
H9C H 0.6864 1.2128 0.4116 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5575(4) 1.1575(6) 0.2790(3) 0.0391(12) Uani 1 1 d . U . . .
H10A H 0.4901 1.1697 0.2442 0.059 Uiso 1 1 calc R U . . .
H10B H 0.5894 1.0607 0.2716 0.059 Uiso 1 1 calc R U . . .
H10C H 0.6100 1.2345 0.2702 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4887(4) 1.3231(5) 0.3725(4) 0.0502(16) Uani 1 1 d . U . . .
H11A H 0.5477 1.3948 0.3701 0.075 Uiso 1 1 calc R U . . .
H11B H 0.4648 1.3268 0.4217 0.075 Uiso 1 1 calc R U . . .
H11C H 0.4267 1.3468 0.3348 0.075 Uiso 1 1 calc R U . . .
C12 C 0.0682(3) 0.9305(4) 0.3809(2) 0.0154(7) Uani 1 1 d . U . . .
H12 H -0.0021 0.8923 0.3864 0.019 Uiso 1 1 calc R U . . .
C13 C -0.0130(3) 1.1735(4) 0.3577(2) 0.0159(7) Uani 1 1 d . U . . .
C14 C -0.0560(3) 1.1859(5) 0.4319(2) 0.0226(8) Uani 1 1 d . U . . .
H14A H -0.1135 1.2612 0.4288 0.034 Uiso 1 1 calc R U . . .
H14B H 0.0042 1.2136 0.4702 0.034 Uiso 1 1 calc R U . . .
H14C H -0.0863 1.0910 0.4446 0.034 Uiso 1 1 calc R U . . .
C15 C -0.1021(3) 1.1173(5) 0.2977(2) 0.0257(9) Uani 1 1 d . U . . .
H15A H -0.1611 1.1902 0.2891 0.039 Uiso 1 1 calc R U . . .
H15B H -0.1317 1.0244 0.3138 0.039 Uiso 1 1 calc R U . . .
H15C H -0.0705 1.1013 0.2517 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0296(4) 1.3214(5) 0.3347(3) 0.0310(10) Uani 1 1 d . U . . .
H16A H 0.0598 1.3103 0.2878 0.047 Uiso 1 1 calc R U . . .
H16B H 0.0872 1.3565 0.3731 0.047 Uiso 1 1 calc R U . . .
H16C H -0.0307 1.3927 0.3283 0.047 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 C1 2.024(3) . ?
Te1 N2 2.260(3) . ?
Te1 N1 2.287(3) . ?
Sb1 F4 1.865(3) . ?
Sb1 F5 1.870(3) . ?
Sb1 F6 1.872(3) . ?
Sb1 F3 1.873(2) . ?
Sb1 F2 1.874(2) . ?
Sb1 F1 1.876(3) . ?
N1 C7 1.282(5) . ?
N1 C8 1.492(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.394(5) . ?
N2 C12 1.291(5) . ?
N2 C13 1.504(4) . ?
C2 C3 1.399(5) . ?
C2 C7 1.452(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C12 1.452(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.521(6) . ?
C8 C11 1.522(6) . ?
C8 C10 1.532(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C13 C14 1.520(5) . ?
C13 C16 1.522(5) . ?
C13 C15 1.527(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 N2 75.67(13) . . ?
C1 Te1 N1 75.12(13) . . ?
N2 Te1 N1 150.77(11) . . ?
F4 Sb1 F5 90.84(14) . . ?
F4 Sb1 F6 177.93(13) . . ?
F5 Sb1 F6 91.21(14) . . ?
F4 Sb1 F3 89.24(13) . . ?
F5 Sb1 F3 178.84(12) . . ?
F6 Sb1 F3 88.72(12) . . ?
F4 Sb1 F2 90.08(13) . . ?
F5 Sb1 F2 89.76(12) . . ?
F6 Sb1 F2 90.20(12) . . ?
F3 Sb1 F2 89.08(11) . . ?
F4 Sb1 F1 90.82(14) . . ?
F5 Sb1 F1 90.69(13) . . ?
F6 Sb1 F1 88.88(14) . . ?
F3 Sb1 F1 90.47(12) . . ?
F2 Sb1 F1 178.99(13) . . ?
C7 N1 C8 122.1(3) . . ?
C7 N1 Te1 113.2(2) . . ?
C8 N1 Te1 124.7(2) . . ?
C2 C1 C6 122.2(3) . . ?
C2 C1 Te1 119.1(3) . . ?
C6 C1 Te1 118.7(3) . . ?
C12 N2 C13 121.2(3) . . ?
C12 N2 Te1 113.3(2) . . ?
C13 N2 Te1 125.4(2) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 C7 115.3(3) . . ?
C3 C2 C7 126.2(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 C12 115.0(3) . . ?
C5 C6 C12 126.2(3) . . ?
N1 C7 C2 117.2(3) . . ?
N1 C7 H7 121.4 . . ?
C2 C7 H7 121.4 . . ?
N1 C8 C9 111.2(3) . . ?
N1 C8 C11 107.3(3) . . ?
C9 C8 C11 110.6(4) . . ?
N1 C8 C10 107.9(3) . . ?
C9 C8 C10 109.8(3) . . ?
C11 C8 C10 110.1(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 117.2(3) . . ?
N2 C12 H12 121.4 . . ?
C6 C12 H12 121.4 . . ?
N2 C13 C14 108.4(3) . . ?
N2 C13 C16 107.5(3) . . ?
C14 C13 C16 110.6(3) . . ?
N2 C13 C15 109.3(3) . . ?
C14 C13 C15 111.1(3) . . ?
C16 C13 C15 109.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_mo_ld171103Te1
_database_code_depnum_ccdc_archive 'CCDC 2254924'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 N2 Te, C H2 Cl2, Br'
_chemical_formula_sum            'C17 H25 Br Cl2 N2 Te'
_chemical_formula_weight         535.80

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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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                   11.2776(7)
_cell_length_b                   15.3893(11)
_cell_length_c                   12.0866(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.117(2)
_cell_angle_gamma                90
_cell_volume                     2096.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    59677
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26.5

_exptl_crystal_description       block
_exptl_crystal_colour            'fluorescent light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.615
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            53971
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         26.498
_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             4338
_reflns_number_gt                3678
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0518P)²+5.6871P] 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         4338
_refine_ls_number_parameters     214
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.055
_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 0.65478(2) 0.69140(2) 0.36482(2) 0.01939(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44344(15) 0.92422(13) 0.34087(14) 0.0635(4) Uani 1 1 d . . . . .
Br1 Br 0.64109(4) 0.36727(3) 0.18110(4) 0.03816(14) Uani 1 1 d . . . . .
C1 C 0.5075(3) 0.6184(2) 0.3883(3) 0.0166(7) Uani 1 1 d . . . . .
N1 N 0.6116(3) 0.7128(2) 0.5461(3) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.4597(3) 0.5688(2) 0.3003(3) 0.0188(8) Uani 1 1 d . . . . .
Cl2 Cl 0.53578(18) 0.98182(16) 0.13496(17) 0.0821(6) Uani 1 1 d . . . . .
N2 N 0.6134(3) 0.6257(2) 0.1966(3) 0.0186(7) Uani 1 1 d . . . . .
C3 C 0.3590(4) 0.5195(3) 0.3178(4) 0.0232(8) Uani 1 1 d . . . . .
H3 H 0.325051 0.485300 0.259344 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4582(3) 0.6184(3) 0.4915(3) 0.0191(8) Uani 1 1 d . . . . .
C5 C 0.3564(4) 0.5688(3) 0.5077(4) 0.0220(8) Uani 1 1 d . . . . .
H5 H 0.320805 0.568473 0.577672 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3076(4) 0.5198(3) 0.4204(4) 0.0253(9) Uani 1 1 d . . . . .
H4 H 0.238319 0.486255 0.431200 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6865(4) 0.6387(3) 0.0977(3) 0.0237(9) Uani 1 1 d . . . . .
C7 C 0.5231(4) 0.5748(3) 0.1989(3) 0.0209(8) Uani 1 1 d . . . . .
H7 H 0.498706 0.542070 0.135487 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8135(4) 0.6161(5) 0.1340(5) 0.0571(18) Uani 1 1 d . . . . .
H9A H 0.816666 0.556046 0.161031 0.086 Uiso 1 1 calc R U . . .
H9B H 0.840526 0.655505 0.193471 0.086 Uiso 1 1 calc R U . . .
H9C H 0.865151 0.622148 0.071030 0.086 Uiso 1 1 calc R U . . .
C10 C 0.6760(5) 0.7340(3) 0.0645(4) 0.0417(13) Uani 1 1 d . . . . .
H10A H 0.718838 0.743813 -0.003396 0.063 Uiso 1 1 calc R U . . .
H10B H 0.710170 0.770415 0.124049 0.063 Uiso 1 1 calc R U . . .
H10C H 0.592130 0.748930 0.051651 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6464(4) 0.5809(3) 0.0010(4) 0.0307(10) Uani 1 1 d . . . . .
H11A H 0.565660 0.596907 -0.023817 0.046 Uiso 1 1 calc R U . . .
H11B H 0.647702 0.519986 0.024696 0.046 Uiso 1 1 calc R U . . .
H11C H 0.700222 0.588583 -0.060123 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5194(4) 0.6707(3) 0.5753(3) 0.0203(8) Uani 1 1 d . . . . .
H12 H 0.492593 0.673740 0.648760 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6850(4) 0.7690(3) 0.6229(3) 0.0254(9) Uani 1 1 d . . . . .
C14 C 0.8133(4) 0.7394(4) 0.6137(5) 0.0439(13) Uani 1 1 d . . . . .
H14A H 0.838398 0.748558 0.537784 0.066 Uiso 1 1 calc R U . . .
H14B H 0.819490 0.677561 0.632257 0.066 Uiso 1 1 calc R U . . .
H14C H 0.864408 0.773114 0.665035 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6715(5) 0.8615(3) 0.5810(4) 0.0338(11) Uani 1 1 d . . . . .
H15A H 0.695016 0.864367 0.503819 0.051 Uiso 1 1 calc R U . . .
H15B H 0.722300 0.900129 0.626459 0.051 Uiso 1 1 calc R U . . .
H15C H 0.588602 0.879683 0.585624 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6453(6) 0.7623(4) 0.7419(4) 0.0548(17) Uani 1 1 d . . . . .
H16A H 0.568525 0.791366 0.748222 0.082 Uiso 1 1 calc R U . . .
H16B H 0.704274 0.790212 0.791727 0.082 Uiso 1 1 calc R U . . .
H16C H 0.637546 0.700944 0.762201 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5454(5) 0.9048(4) 0.2407(5) 0.0413(12) Uani 1 1 d . . . . .
H17A H 0.531564 0.846183 0.208968 0.050 Uiso 1 1 calc R U . . .
H17B H 0.626417 0.905763 0.275273 0.050 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 C1 2.034(4) . ?
Te1 N1 2.286(3) . ?
Te1 N2 2.303(3) . ?
Cl1 C17 1.726(5) . ?
C1 C6 1.384(6) . ?
C1 C2 1.401(5) . ?
N1 C12 1.285(5) . ?
N1 C13 1.496(5) . ?
C2 C3 1.390(6) . ?
C2 C7 1.444(6) . ?
Cl2 C17 1.744(6) . ?
N2 C7 1.285(5) . ?
N2 C8 1.491(5) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9500 . ?
C6 C5 1.398(6) . ?
C6 C12 1.449(6) . ?
C5 C4 1.393(6) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C8 C10 1.523(7) . ?
C8 C9 1.524(7) . ?
C8 C11 1.524(6) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C13 C15 1.516(6) . ?
C13 C14 1.525(7) . ?
C13 C16 1.526(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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 N1 75.05(14) . . ?
C1 Te1 N2 74.98(14) . . ?
N1 Te1 N2 150.02(12) . . ?
C6 C1 C2 121.9(4) . . ?
C6 C1 Te1 118.9(3) . . ?
C2 C1 Te1 119.2(3) . . ?
C12 N1 C13 123.8(4) . . ?
C12 N1 Te1 113.2(3) . . ?
C13 N1 Te1 123.1(3) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C7 126.8(4) . . ?
C1 C2 C7 114.9(3) . . ?
C7 N2 C8 124.1(3) . . ?
C7 N2 Te1 112.5(3) . . ?
C8 N2 Te1 123.3(2) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 C12 115.7(3) . . ?
C5 C6 C12 125.3(4) . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N2 C8 C10 107.5(3) . . ?
N2 C8 C9 106.2(4) . . ?
C10 C8 C9 111.0(5) . . ?
N2 C8 C11 112.3(3) . . ?
C10 C8 C11 110.0(4) . . ?
C9 C8 C11 109.7(4) . . ?
N2 C7 C2 118.4(4) . . ?
N2 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C6 117.3(4) . . ?
N1 C12 H12 121.4 . . ?
C6 C12 H12 121.4 . . ?
N1 C13 C15 106.8(3) . . ?
N1 C13 C14 106.6(4) . . ?
C15 C13 C14 109.8(4) . . ?
N1 C13 C16 111.8(4) . . ?
C15 C13 C16 110.4(4) . . ?
C14 C13 C16 111.2(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl1 C17 Cl2 111.8(3) . . ?
Cl1 C17 H17A 109.3 . . ?
Cl2 C17 H17A 109.3 . . ?
Cl1 C17 H17B 109.3 . . ?
Cl2 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_mo_ld211119Te1
_database_code_depnum_ccdc_archive 'CCDC 2254925'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 N Te, F6 Sb'
_chemical_formula_sum            'C19 H22 F6 N Sb Te'
_chemical_formula_weight         627.72

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.2837(8)
_cell_length_b                   8.7618(4)
_cell_length_c                   16.0540(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.823(2)
_cell_angle_gamma                90
_cell_volume                     2142.22(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    56248
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.570
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    2.678
_shelx_estimated_absorpt_T_min   0.300
_shelx_estimated_absorpt_T_max   0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3401
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.456
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            54653
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         31.919
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6799
_reflns_number_gt                6487
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0075P)²+3.3228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0115(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6799
_refine_ls_number_parameters     258
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.160
_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
Sb1 Sb 0.25041(2) 0.56965(2) 0.40457(2) 0.01479(5) Uani 1 1 d . U . . .
Te1 Te 0.42018(2) 0.62401(2) 0.60076(2) 0.01627(5) Uani 1 1 d . U . . .
F1 F 0.25945(10) 0.40373(16) 0.47788(9) 0.0285(3) Uani 1 1 d . U . . .
N1 N 0.48091(10) 0.67795(19) 0.71676(10) 0.0140(3) Uani 1 1 d . U . . .
C1 C 0.51929(12) 0.7649(2) 0.56531(12) 0.0142(3) Uani 1 1 d . U . . .
F2 F 0.37058(9) 0.61367(17) 0.43766(9) 0.0272(3) Uani 1 1 d . U . . .
C2 C 0.57016(12) 0.8222(2) 0.63583(12) 0.0145(3) Uani 1 1 d . U . . .
F3 F 0.24568(11) 0.73926(17) 0.33348(9) 0.0345(3) Uani 1 1 d . U . . .
C3 C 0.63974(13) 0.9244(2) 0.62474(13) 0.0189(4) Uani 1 1 d . U . . .
H3 H 0.6739 0.9650 0.6717 0.023 Uiso 1 1 calc R U . . .
F4 F 0.13191(9) 0.52854(19) 0.37401(10) 0.0350(3) Uani 1 1 d . U . . .
C4 C 0.65731(14) 0.9646(3) 0.54483(14) 0.0216(4) Uani 1 1 d . U . . .
H4 H 0.7038 1.0334 0.5366 0.026 Uiso 1 1 calc R U . . .
C5 C 0.60687(14) 0.9043(2) 0.47570(13) 0.0206(4) Uani 1 1 d . U . . .
H5 H 0.6206 0.9319 0.4211 0.025 Uiso 1 1 calc R U . . .
F5 F 0.22033(10) 0.69568(17) 0.49198(9) 0.0300(3) Uani 1 1 d . U . . .
C6 C 0.53768(13) 0.8055(2) 0.48472(12) 0.0183(4) Uani 1 1 d . U . . .
H6 H 0.5036 0.7664 0.4372 0.022 Uiso 1 1 calc R U . . .
F6 F 0.28553(10) 0.44744(17) 0.31836(9) 0.0304(3) Uani 1 1 d . U . . .
C7 C 0.54729(12) 0.7712(2) 0.71551(12) 0.0152(3) Uani 1 1 d . U . . .
H7 H 0.5791 0.8040 0.7657 0.018 Uiso 1 1 calc R U . . .
C8 C 0.44875(12) 0.6160(2) 0.79235(11) 0.0146(3) Uani 1 1 d . U . . .
C9 C 0.47971(12) 0.4729(2) 0.81959(12) 0.0161(3) Uani 1 1 d . U . . .
C10 C 0.44537(15) 0.4126(3) 0.89029(13) 0.0210(4) Uani 1 1 d . U . . .
H10 H 0.4646 0.3153 0.9105 0.025 Uiso 1 1 calc R U . . .
C11 C 0.38363(15) 0.4923(3) 0.93173(13) 0.0242(4) Uani 1 1 d . U . . .
H11 H 0.3611 0.4492 0.9798 0.029 Uiso 1 1 calc R U . . .
C12 C 0.35466(15) 0.6347(3) 0.90324(14) 0.0250(4) Uani 1 1 d . U . . .
H12 H 0.3128 0.6885 0.9325 0.030 Uiso 1 1 calc R U . . .
C13 C 0.38621(14) 0.7001(2) 0.83217(13) 0.0201(4) Uani 1 1 d . U . . .
C14 C 0.54915(13) 0.3854(2) 0.77702(12) 0.0180(4) Uani 1 1 d . U . . .
H14 H 0.5639 0.4456 0.7272 0.022 Uiso 1 1 calc R U . . .
C15 C 0.63302(15) 0.3697(3) 0.83585(15) 0.0273(5) Uani 1 1 d . U . . .
H15A H 0.6773 0.3136 0.8074 0.041 Uiso 1 1 calc R U . . .
H15B H 0.6198 0.3140 0.8862 0.041 Uiso 1 1 calc R U . . .
H15C H 0.6555 0.4713 0.8515 0.041 Uiso 1 1 calc R U . . .
C16 C 0.51577(16) 0.2295(3) 0.74649(15) 0.0274(5) Uani 1 1 d . U . . .
H16A H 0.4601 0.2418 0.7121 0.041 Uiso 1 1 calc R U . . .
H16B H 0.5066 0.1645 0.7947 0.041 Uiso 1 1 calc R U . . .
H16C H 0.5591 0.1819 0.7131 0.041 Uiso 1 1 calc R U . . .
C17 C 0.35419(16) 0.8567(3) 0.80295(16) 0.0279(5) Uani 1 1 d . U . . .
H17 H 0.3827 0.8836 0.7510 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3809(2) 0.9756(3) 0.8701(2) 0.0406(7) Uani 1 1 d . U . . .
H18A H 0.4450 0.9784 0.8799 0.061 Uiso 1 1 calc R U . . .
H18B H 0.3554 0.9482 0.9222 0.061 Uiso 1 1 calc R U . . .
H18C H 0.3592 1.0762 0.8514 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2545(2) 0.8575(4) 0.7829(3) 0.0573(10) Uani 1 1 d . U . . .
H19A H 0.2356 0.9588 0.7628 0.086 Uiso 1 1 calc R U . . .
H19B H 0.2257 0.8326 0.8334 0.086 Uiso 1 1 calc R U . . .
H19C H 0.2383 0.7814 0.7395 0.086 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
Sb1 F6 1.8641(14) . ?
Sb1 F1 1.8683(13) . ?
Sb1 F4 1.8711(14) . ?
Sb1 F3 1.8714(14) . ?
Sb1 F5 1.8732(13) . ?
Sb1 F2 1.9079(13) . ?
Te1 N1 2.0646(15) . ?
Te1 C1 2.0708(19) . ?
N1 C7 1.304(2) . ?
N1 C8 1.452(2) . ?
C1 C6 1.393(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.413(3) . ?
C2 C7 1.426(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.397(3) . ?
C8 C13 1.403(3) . ?
C9 C10 1.394(3) . ?
C9 C14 1.518(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(3) . ?
C12 H12 0.9500 . ?
C13 C17 1.518(3) . ?
C14 C16 1.525(3) . ?
C14 C15 1.533(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.530(4) . ?
C17 C19 1.531(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F6 Sb1 F1 90.58(7) . . ?
F6 Sb1 F4 91.58(7) . . ?
F1 Sb1 F4 91.95(7) . . ?
F6 Sb1 F3 90.13(7) . . ?
F1 Sb1 F3 177.58(7) . . ?
F4 Sb1 F3 90.35(7) . . ?
F6 Sb1 F5 177.42(7) . . ?
F1 Sb1 F5 89.80(7) . . ?
F4 Sb1 F5 90.96(7) . . ?
F3 Sb1 F5 89.39(7) . . ?
F6 Sb1 F2 89.56(6) . . ?
F1 Sb1 F2 87.90(7) . . ?
F4 Sb1 F2 178.85(7) . . ?
F3 Sb1 F2 89.78(7) . . ?
F5 Sb1 F2 87.90(6) . . ?
N1 Te1 C1 80.08(7) . . ?
C7 N1 C8 124.44(16) . . ?
C7 N1 Te1 114.89(13) . . ?
C8 N1 Te1 120.67(12) . . ?
C6 C1 C2 120.94(18) . . ?
C6 C1 Te1 128.08(14) . . ?
C2 C1 Te1 110.98(13) . . ?
C1 C2 C3 119.61(18) . . ?
C1 C2 C7 116.66(17) . . ?
C3 C2 C7 123.73(18) . . ?
C4 C3 C2 119.11(19) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.27(19) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.85(19) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.19(19) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
N1 C7 C2 117.37(17) . . ?
N1 C7 H7 121.3 . . ?
C2 C7 H7 121.3 . . ?
C9 C8 C13 123.68(18) . . ?
C9 C8 N1 117.86(16) . . ?
C13 C8 N1 118.42(17) . . ?
C10 C9 C8 117.01(18) . . ?
C10 C9 C14 120.03(18) . . ?
C8 C9 C14 122.95(17) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.32(19) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 116.84(19) . . ?
C12 C13 C17 119.89(19) . . ?
C8 C13 C17 123.25(19) . . ?
C9 C14 C16 111.70(17) . . ?
C9 C14 C15 110.37(17) . . ?
C16 C14 C15 110.94(18) . . ?
C9 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 109.7(2) . . ?
C13 C17 C19 111.0(2) . . ?
C18 C17 C19 110.3(2) . . ?
C13 C17 H17 108.6 . . ?
C18 C17 H17 108.6 . . ?
C19 C17 H17 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.857
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_mo_ld181012Te1
_database_code_depnum_ccdc_archive 'CCDC 2254926'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Cl4 N2 O3 Te2'
_chemical_formula_sum            'C24 H28 Cl4 N2 O3 Te2'
_chemical_formula_weight         789.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.628(4)
_cell_length_b                   22.625(10)
_cell_length_c                   13.848(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.181(15)
_cell_angle_gamma                90
_cell_volume                     2882(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    77728
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26.5

_exptl_crystal_description       block
_exptl_crystal_colour            'fluorescent yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4530
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.608
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            70961
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         26.500
_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             5946
_reflns_number_gt                5550
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0256P)²+13.7656P] 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         5946
_refine_ls_number_parameters     316
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.058
_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 1.02818(2) 0.34812(2) 0.41405(2) 0.01694(7) Uani 1 1 d . . . . .
Cl1 Cl 0.91572(11) 0.44765(4) 0.37689(8) 0.0297(2) Uani 1 1 d . . . . .
O1 O 0.9655(3) 0.33963(13) 0.53850(19) 0.0233(6) Uani 1 1 d . . . . .
N1 N 0.9940(3) 0.33514(14) 0.2305(2) 0.0182(6) Uani 1 1 d . . . . .
C1 C 0.8249(4) 0.31119(16) 0.3504(3) 0.0182(7) Uani 1 1 d . . . . .
Te2 Te 0.59522(3) 0.37417(2) 0.77052(2) 0.02049(7) Uani 1 1 d . . . . .
Cl2 Cl 1.12523(11) 0.24314(4) 0.43363(7) 0.0292(2) Uani 1 1 d . . . . .
O2 O 0.7516(3) 0.35359(14) 0.7075(2) 0.0301(7) Uani 1 1 d . . . . .
N2 N 0.4138(3) 0.44016(14) 0.8063(2) 0.0216(6) Uani 1 1 d . . . . .
C2 C 0.7760(4) 0.29568(17) 0.2491(3) 0.0198(7) Uani 1 1 d . . . . .
O3 O 0.7350(3) 0.37261(12) 0.53900(19) 0.0222(6) Uani 1 1 d . . . . .
Cl3 Cl 0.77497(13) 0.42280(5) 0.91625(8) 0.03629(18) Uani 1 1 d . . . . .
C3 C 0.6421(4) 0.26741(18) 0.2145(3) 0.0239(8) Uani 1 1 d . . . . .
H3 H 0.606584 0.254868 0.146136 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5605(4) 0.25765(18) 0.2811(3) 0.0253(8) Uani 1 1 d . . . . .
H4 H 0.469660 0.237918 0.257600 0.030 Uiso 1 1 calc R U . . .
Cl4 Cl 0.39275(13) 0.33865(5) 0.61799(8) 0.03629(18) Uani 1 1 d . . . . .
C5 C 0.6093(4) 0.27618(17) 0.3814(3) 0.0228(8) Uani 1 1 d . . . . .
H5 H 0.550224 0.270908 0.424875 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7462(4) 0.30261(17) 0.4175(3) 0.0203(7) Uani 1 1 d . . . . .
C7 C 0.8732(4) 0.30938(17) 0.1877(3) 0.0198(7) Uani 1 1 d . . . . .
H7 H 0.846943 0.299325 0.118059 0.024 Uiso 1 1 calc R U . . .
C8 C 1.1010(4) 0.35024(18) 0.1761(3) 0.0232(8) Uani 1 1 d . . . . .
C9 C 1.2478(5) 0.3278(2) 0.2426(4) 0.0325(9) Uani 1 1 d . . . . .
H9A H 1.244233 0.284709 0.248837 0.049 Uiso 1 1 calc R U . . .
H9B H 1.269548 0.345828 0.309726 0.049 Uiso 1 1 calc R U . . .
H9C H 1.323874 0.338426 0.211765 0.049 Uiso 1 1 calc R U . . .
C10 C 1.1017(5) 0.41763(19) 0.1659(3) 0.0291(9) Uani 1 1 d . . . . .
H10A H 1.180469 0.429492 0.138548 0.044 Uiso 1 1 calc R U . . .
H10B H 1.116578 0.435763 0.232428 0.044 Uiso 1 1 calc R U . . .
H10C H 1.008376 0.430749 0.120080 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0675(5) 0.3201(2) 0.0732(3) 0.0341(10) Uani 1 1 d . . . . .
H11A H 0.974285 0.334541 0.029204 0.051 Uiso 1 1 calc R U . . .
H11B H 1.062063 0.277239 0.081744 0.051 Uiso 1 1 calc R U . . .
H11C H 1.144664 0.329131 0.042518 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8179(4) 0.32350(18) 0.5245(3) 0.0216(7) Uani 1 1 d . . . . .
H12 H 0.813379 0.291430 0.573142 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5976(4) 0.45148(16) 0.6926(3) 0.0182(7) Uani 1 1 d . . . . .
C14 C 0.5061(4) 0.49834(16) 0.6974(3) 0.0186(7) Uani 1 1 d . . . . .
C15 C 0.5122(4) 0.54845(17) 0.6407(3) 0.0233(8) Uani 1 1 d . . . . .
H15 H 0.451547 0.581434 0.641575 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6082(5) 0.54987(18) 0.5823(3) 0.0256(8) Uani 1 1 d . . . . .
H16 H 0.611528 0.584090 0.543325 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6994(4) 0.50237(18) 0.5799(3) 0.0240(8) Uani 1 1 d . . . . .
H17 H 0.764877 0.504438 0.540391 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6934(4) 0.45149(17) 0.6364(3) 0.0200(7) Uani 1 1 d . . . . .
C19 C 0.4093(4) 0.48944(17) 0.7609(3) 0.0208(7) Uani 1 1 d . . . . .
H19 H 0.344885 0.519815 0.767983 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3172(5) 0.4247(2) 0.8693(3) 0.0294(9) Uani 1 1 d . . . . .
C21 C 0.2151(7) 0.4738(3) 0.8774(5) 0.0539(15) Uani 1 1 d . . . . .
H21A H 0.150930 0.483342 0.809893 0.081 Uiso 1 1 calc R U . . .
H21B H 0.271572 0.508854 0.906757 0.081 Uiso 1 1 calc R U . . .
H21C H 0.156550 0.461001 0.920633 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4176(7) 0.4104(3) 0.9764(4) 0.0532(14) Uani 1 1 d . . . . .
H22A H 0.480484 0.376936 0.972792 0.080 Uiso 1 1 calc R U . . .
H22B H 0.358271 0.400232 1.020611 0.080 Uiso 1 1 calc R U . . .
H22C H 0.477701 0.444985 1.003709 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2348(8) 0.3698(3) 0.8237(5) 0.0620(18) Uani 1 1 d . . . . .
H23A H 0.170349 0.378860 0.756127 0.093 Uiso 1 1 calc R U . . .
H23B H 0.176751 0.355928 0.866681 0.093 Uiso 1 1 calc R U . . .
H23C H 0.303725 0.338903 0.818808 0.093 Uiso 1 1 calc R U . . .
C24 C 0.7795(4) 0.39533(18) 0.6393(3) 0.0229(8) Uani 1 1 d . . . . .
H24 H 0.885666 0.404737 0.659318 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.996(3) . ?
Te1 C1 2.070(4) . ?
Te1 N1 2.483(3) . ?
Te1 Cl1 2.4856(14) . ?
Te1 Cl2 2.5374(14) . ?
O1 C12 1.424(5) . ?
N1 C7 1.279(5) . ?
N1 C8 1.484(5) . ?
C1 C6 1.376(5) . ?
C1 C2 1.386(5) . ?
Te2 O2 2.006(3) . ?
Te2 C13 2.059(4) . ?
Te2 N2 2.457(3) . ?
Te2 Cl3 2.4929(13) . ?
Te2 Cl4 2.5446(14) . ?
O2 C24 1.416(5) . ?
N2 C19 1.274(5) . ?
N2 C20 1.493(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.471(5) . ?
O3 C12 1.417(5) . ?
O3 C24 1.423(4) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 C12 1.513(5) . ?
C7 H7 0.9500 . ?
C8 C11 1.526(5) . ?
C8 C9 1.528(6) . ?
C8 C10 1.531(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C13 C18 1.371(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.390(5) . ?
C14 C19 1.472(5) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(5) . ?
C17 H17 0.9500 . ?
C18 C24 1.511(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.508(7) . ?
C20 C23 1.509(7) . ?
C20 C22 1.547(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te1 C1 80.82(13) . . ?
O1 Te1 N1 152.91(11) . . ?
C1 Te1 N1 72.14(13) . . ?
O1 Te1 Cl1 92.39(8) . . ?
C1 Te1 Cl1 88.75(11) . . ?
N1 Te1 Cl1 88.70(8) . . ?
O1 Te1 Cl2 90.76(9) . . ?
C1 Te1 Cl2 86.54(11) . . ?
N1 Te1 Cl2 86.10(7) . . ?
Cl1 Te1 Cl2 173.86(3) . . ?
C12 O1 Te1 116.8(2) . . ?
C7 N1 C8 122.9(3) . . ?
C7 N1 Te1 110.8(2) . . ?
C8 N1 Te1 126.2(2) . . ?
C6 C1 C2 123.9(3) . . ?
C6 C1 Te1 114.1(3) . . ?
C2 C1 Te1 122.0(3) . . ?
O2 Te2 C13 80.96(13) . . ?
O2 Te2 N2 153.97(12) . . ?
C13 Te2 N2 73.03(13) . . ?
O2 Te2 Cl3 91.36(10) . . ?
C13 Te2 Cl3 86.37(11) . . ?
N2 Te2 Cl3 86.19(9) . . ?
O2 Te2 Cl4 93.15(10) . . ?
C13 Te2 Cl4 87.57(10) . . ?
N2 Te2 Cl4 86.75(9) . . ?
Cl3 Te2 Cl4 171.79(4) . . ?
C24 O2 Te2 116.7(2) . . ?
C19 N2 C20 123.8(3) . . ?
C19 N2 Te2 110.8(3) . . ?
C20 N2 Te2 125.3(3) . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 C7 116.5(3) . . ?
C3 C2 C7 125.5(3) . . ?
C12 O3 C24 113.7(3) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 117.9(3) . . ?
C1 C6 C12 115.7(3) . . ?
C5 C6 C12 126.4(3) . . ?
N1 C7 C2 118.4(3) . . ?
N1 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
N1 C8 C11 112.6(3) . . ?
N1 C8 C9 106.0(3) . . ?
C11 C8 C9 108.5(4) . . ?
N1 C8 C10 107.4(3) . . ?
C11 C8 C10 111.4(4) . . ?
C9 C8 C10 111.0(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O1 111.2(3) . . ?
O3 C12 C6 105.7(3) . . ?
O1 C12 C6 111.2(3) . . ?
O3 C12 H12 109.6 . . ?
O1 C12 H12 109.6 . . ?
C6 C12 H12 109.6 . . ?
C18 C13 C14 124.6(4) . . ?
C18 C13 Te2 114.3(3) . . ?
C14 C13 Te2 121.1(3) . . ?
C15 C14 C13 117.5(4) . . ?
C15 C14 C19 126.1(3) . . ?
C13 C14 C19 116.5(3) . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 117.5(4) . . ?
C13 C18 C24 116.1(3) . . ?
C17 C18 C24 126.3(3) . . ?
N2 C19 C14 118.6(3) . . ?
N2 C19 H19 120.7 . . ?
C14 C19 H19 120.7 . . ?
N2 C20 C21 113.8(4) . . ?
N2 C20 C23 106.8(4) . . ?
C21 C20 C23 111.3(5) . . ?
N2 C20 C22 106.8(4) . . ?
C21 C20 C22 108.6(4) . . ?
C23 C20 C22 109.3(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 O3 110.4(3) . . ?
O2 C24 C18 111.6(3) . . ?
O3 C24 C18 105.9(3) . . ?
O2 C24 H24 109.6 . . ?
O3 C24 H24 109.6 . . ?
C18 C24 H24 109.6 . . ?

_refine_diff_density_max         2.167
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_mo_ld211109Te1
_database_code_depnum_ccdc_archive 'CCDC 2254927'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H39 N2 Te, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C33 H41 Cl2 F6 N2 Sb Te'
_chemical_formula_weight         899.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   13.0781(6)
_cell_length_b                   16.2906(8)
_cell_length_c                   34.6077(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.357(2)
_cell_angle_gamma                90
_cell_volume                     7366.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    224215
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.380
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4025
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.539
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            220696
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         31.686
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22937
_reflns_number_gt                18589
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0241P)²+12.3625P] 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         22937
_refine_ls_number_parameters     827
_refine_ls_number_restraints     732
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.007
_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 0.74601(2) 0.94860(2) 0.66408(2) 0.01634(4) Uani 1 1 d . U . . .
Sb1 Sb 0.70172(2) 1.09684(2) 0.46526(2) 0.03052(5) Uani 1 1 d . U . . .
Cl1 Cl 1.06010(10) 1.08929(9) 0.45893(4) 0.0863(4) Uani 1 1 d . U . . .
F1 F 0.58382(16) 1.06070(15) 0.43784(7) 0.0601(6) Uani 1 1 d . U . . .
N1 N 0.84247(15) 0.83574(12) 0.67621(5) 0.0163(4) Uani 1 1 d . U . . .
C1 C 0.73712(17) 0.88295(13) 0.61412(6) 0.0152(4) Uani 1 1 d . U . . .
Te2 Te 0.70226(2) 0.50033(2) 0.39880(2) 0.01650(4) Uani 1 1 d . U . . .
Sb2 Sb 0.12104(2) 0.48183(2) 0.38115(2) 0.03062(5) Uani 1 1 d . U . . .
Cl2 Cl 1.01278(11) 0.97132(8) 0.39836(3) 0.0761(3) Uani 1 1 d . U . . .
F2 F 0.64852(19) 1.20213(14) 0.46949(8) 0.0673(7) Uani 1 1 d . U . . .
N2 N 0.64399(15) 1.02418(12) 0.62359(5) 0.0172(4) Uani 1 1 d . U . . .
C2 C 0.78764(18) 0.80824(14) 0.61249(6) 0.0171(4) Uani 1 1 d . U . . .
Cl3 Cl 0.33080(8) 0.61297(8) 0.28278(3) 0.0689(3) Uani 1 1 d . U . . .
F3 F 0.82135(17) 1.12935(14) 0.49285(6) 0.0553(5) Uani 1 1 d . U . . .
N3 N 0.73485(15) 0.37921(12) 0.37017(5) 0.0168(4) Uani 1 1 d . U . . .
C3 C 0.7795(2) 0.76266(15) 0.57815(7) 0.0217(5) Uani 1 1 d . U . . .
H3 H 0.8132 0.7112 0.5763 0.026 Uiso 1 1 calc R U . . .
Cl4 Cl 0.51653(7) 0.52677(6) 0.30756(3) 0.0499(2) Uani 1 1 d . U . . .
F4 F 0.7563(2) 0.99249(13) 0.46066(9) 0.0752(8) Uani 1 1 d . U . . .
N4 N 0.71766(15) 0.58558(12) 0.45051(5) 0.0171(4) Uani 1 1 d . U . . .
C4 C 0.7214(2) 0.79368(15) 0.54670(7) 0.0245(5) Uani 1 1 d . U . . .
H4 H 0.7161 0.7628 0.5234 0.029 Uiso 1 1 calc R U . . .
F5 F 0.6419(2) 1.06883(18) 0.51144(7) 0.0800(8) Uani 1 1 d . U . . .
C5 C 0.6712(2) 0.86866(15) 0.54862(7) 0.0225(5) Uani 1 1 d . U . . .
H5 H 0.6323 0.8889 0.5269 0.027 Uiso 1 1 calc R U . . .
F6 F 0.75970(17) 1.12942(14) 0.41942(6) 0.0552(6) Uani 1 1 d . U . . .
C6 C 0.67847(18) 0.91398(14) 0.58289(6) 0.0170(4) Uani 1 1 d . U . . .
F7 F 0.17005(18) 0.43735(12) 0.42850(5) 0.0511(5) Uani 1 1 d . U . . .
C7 C 0.84480(18) 0.78504(14) 0.64765(6) 0.0179(4) Uani 1 1 d . U . . .
H7 H 0.8820 0.7350 0.6495 0.021 Uiso 1 1 calc R U . . .
F8 F 0.2207(2) 0.56320(13) 0.38542(7) 0.0684(7) Uani 1 1 d . U . . .
C8 C 0.89678(18) 0.82049(14) 0.71276(6) 0.0166(4) Uani 1 1 d . U . . .
C9 C 0.99443(18) 0.85514(15) 0.71876(7) 0.0214(5) Uani 1 1 d . U . . .
F9 F 0.0726(2) 0.52593(14) 0.33446(6) 0.0650(7) Uani 1 1 d . U . . .
C12 C 0.9025(2) 0.76374(17) 0.77637(7) 0.0275(5) Uani 1 1 d . U . . .
H12 H 0.8726 0.7322 0.7960 0.033 Uiso 1 1 calc R U . . .
F12 F 0.21160(17) 0.41417(13) 0.35548(6) 0.0534(5) Uani 1 1 d . U . . .
C11 C 0.9987(2) 0.79677(19) 0.78297(8) 0.0317(6) Uani 1 1 d . U . . .
H11 H 1.0341 0.7882 0.8072 0.038 Uiso 1 1 calc R U . . .
F11 F 0.0301(2) 0.54580(16) 0.40798(7) 0.0746(8) Uani 1 1 d . U . . .
C10 C 1.0439(2) 0.84213(18) 0.75470(8) 0.0295(6) Uani 1 1 d . U . . .
H10 H 1.1099 0.8649 0.7598 0.035 Uiso 1 1 calc R U . . .
F10 F 0.02590(16) 0.39526(14) 0.37696(6) 0.0564(5) Uani 1 1 d . U . . .
C13 C 0.84823(19) 0.77594(15) 0.74113(7) 0.0206(5) Uani 1 1 d . U . . .
C14 C 1.0455(2) 0.90255(17) 0.68735(8) 0.0277(5) Uani 1 1 d . U . . .
H14 H 0.9910 0.9180 0.6675 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0956(3) 0.9816(2) 0.70193(11) 0.0464(8) Uani 1 1 d . U . . .
H15A H 1.1166 1.0143 0.6799 0.070 Uiso 1 1 calc R U . . .
H15B H 1.1557 0.9683 0.7186 0.070 Uiso 1 1 calc R U . . .
H15C H 1.0466 1.0130 0.7167 0.070 Uiso 1 1 calc R U . . .
C16 C 1.1216(3) 0.8481(2) 0.66753(12) 0.0603(12) Uani 1 1 d . U . . .
H16A H 1.0876 0.7974 0.6589 0.090 Uiso 1 1 calc R U . . .
H16B H 1.1785 0.8348 0.6858 0.090 Uiso 1 1 calc R U . . .
H16C H 1.1478 0.8771 0.6452 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7391(2) 0.74459(16) 0.73602(7) 0.0259(5) Uani 1 1 d . U . . .
H17 H 0.7144 0.7571 0.7089 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6700(2) 0.7904(2) 0.76349(9) 0.0361(7) Uani 1 1 d . U . . .
H18A H 0.6682 0.8488 0.7567 0.054 Uiso 1 1 calc R U . . .
H18B H 0.6970 0.7840 0.7902 0.054 Uiso 1 1 calc R U . . .
H18C H 0.6006 0.7677 0.7612 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7329(3) 0.65155(19) 0.74173(10) 0.0454(8) Uani 1 1 d . U . . .
H19A H 0.6625 0.6331 0.7362 0.068 Uiso 1 1 calc R U . . .
H19B H 0.7533 0.6379 0.7685 0.068 Uiso 1 1 calc R U . . .
H19C H 0.7789 0.6242 0.7242 0.068 Uiso 1 1 calc R U . . .
C20 C 0.62945(18) 0.99192(14) 0.58973(7) 0.0174(4) Uani 1 1 d . U . . .
H20 H 0.5883 1.0183 0.5701 0.021 Uiso 1 1 calc R U . . .
C21 C 0.59807(18) 1.10210(14) 0.63270(6) 0.0181(4) Uani 1 1 d . U . . .
C22 C 0.50126(19) 1.10160(16) 0.64874(7) 0.0224(5) Uani 1 1 d . U . . .
C23 C 0.4580(2) 1.17741(17) 0.65661(8) 0.0289(6) Uani 1 1 d . U . . .
H23 H 0.3922 1.1793 0.6673 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6046(2) 1.24814(16) 0.63411(8) 0.0302(6) Uani 1 1 d . U . . .
H25 H 0.6388 1.2983 0.6294 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5081(2) 1.24980(17) 0.64933(9) 0.0327(6) Uani 1 1 d . U . . .
H24 H 0.4766 1.3009 0.6547 0.039 Uiso 1 1 calc R U . . .
C26 C 0.65202(19) 1.17412(15) 0.62565(7) 0.0231(5) Uani 1 1 d . U . . .
C27 C 0.4470(2) 1.02257(17) 0.65840(8) 0.0300(6) Uani 1 1 d . U . . .
H27 H 0.4783 0.9775 0.6433 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3332(3) 1.0248(2) 0.64726(12) 0.0466(8) Uani 1 1 d . U . . .
H28A H 0.3239 1.0368 0.6196 0.070 Uiso 1 1 calc R U . . .
H28B H 0.3000 1.0676 0.6622 0.070 Uiso 1 1 calc R U . . .
H28C H 0.3025 0.9714 0.6528 0.070 Uiso 1 1 calc R U . . .
C29 C 0.4643(3) 1.0023(2) 0.70138(10) 0.0503(9) Uani 1 1 d . U . . .
H29A H 0.4352 0.9482 0.7067 0.075 Uiso 1 1 calc R U . . .
H29B H 0.4310 1.0439 0.7170 0.075 Uiso 1 1 calc R U . . .
H29C H 0.5379 1.0017 0.7080 0.075 Uiso 1 1 calc R U . . .
C30 C 0.7592(2) 1.17377(17) 0.61061(8) 0.0282(5) Uani 1 1 d . U . . .
H30 H 0.7763 1.1162 0.6033 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7681(3) 1.2279(2) 0.57487(10) 0.0426(7) Uani 1 1 d . U . . .
H31A H 0.8340 1.2179 0.5633 0.064 Uiso 1 1 calc R U . . .
H31B H 0.7635 1.2857 0.5824 0.064 Uiso 1 1 calc R U . . .
H31C H 0.7124 1.2148 0.5561 0.064 Uiso 1 1 calc R U . . .
C101 C 0.78991(17) 0.43740(14) 0.43869(6) 0.0166(4) Uani 1 1 d . U . . .
C34 C 0.3857(3) 0.5398(2) 0.31486(12) 0.0524(9) Uani 1 1 d . U . . .
H34A H 0.3763 0.5577 0.3418 0.063 Uiso 1 1 calc R U . . .
H34B H 0.3501 0.4866 0.3110 0.063 Uiso 1 1 calc R U . . .
C33 C 1.0097(3) 0.9931(3) 0.44809(12) 0.0582(10) Uani 1 1 d . U . . .
H33A H 0.9381 0.9906 0.4562 0.070 Uiso 1 1 calc R U . . .
H33B H 1.0494 0.9509 0.4628 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8363(2) 1.2014(2) 0.64238(10) 0.0452(8) Uani 1 1 d . U . . .
H32A H 0.9057 1.1985 0.6327 0.068 Uiso 1 1 calc R U . . .
H32B H 0.8315 1.1654 0.6649 0.068 Uiso 1 1 calc R U . . .
H32C H 0.8213 1.2581 0.6498 0.068 Uiso 1 1 calc R U . . .
C102 C 0.82131(18) 0.35854(14) 0.42990(7) 0.0191(4) Uani 1 1 d . U . . .
C103 C 0.8798(2) 0.31472(17) 0.45761(8) 0.0308(6) Uani 1 1 d . U . . .
H103 H 0.9016 0.2604 0.4523 0.037 Uiso 1 1 calc R U . . .
C104 C 0.9057(3) 0.3514(2) 0.49295(8) 0.0398(7) Uani 1 1 d . U . . .
H104 H 0.9458 0.3216 0.5117 0.048 Uiso 1 1 calc R U . . .
C105 C 0.8743(2) 0.43070(18) 0.50148(8) 0.0330(6) Uani 1 1 d . U . . .
H105 H 0.8933 0.4550 0.5257 0.040 Uiso 1 1 calc R U . . .
C106 C 0.8144(2) 0.47424(15) 0.47407(7) 0.0218(5) Uani 1 1 d . U . . .
C107 C 0.78814(18) 0.32968(14) 0.39197(7) 0.0199(5) Uani 1 1 d . U . . .
H107 H 0.8050 0.2761 0.3834 0.024 Uiso 1 1 calc R U . . .
C108 C 0.69418(18) 0.35483(14) 0.33248(7) 0.0182(4) Uani 1 1 d . U . . .
C109 C 0.7466(2) 0.37819(15) 0.29967(7) 0.0225(5) Uani 1 1 d . U . . .
C110 C 0.7032(2) 0.35492(19) 0.26388(8) 0.0330(6) Uani 1 1 d . U . . .
H110 H 0.7370 0.3690 0.2410 0.040 Uiso 1 1 calc R U . . .
C111 C 0.6123(2) 0.3118(2) 0.26092(8) 0.0387(7) Uani 1 1 d . U . . .
H111 H 0.5837 0.2972 0.2362 0.046 Uiso 1 1 calc R U . . .
C112 C 0.5629(2) 0.28981(19) 0.29381(9) 0.0353(6) Uani 1 1 d . U . . .
H112 H 0.5011 0.2593 0.2914 0.042 Uiso 1 1 calc R U . . .
C113 C 0.6017(2) 0.31133(15) 0.33047(7) 0.0243(5) Uani 1 1 d . U . . .
C114 C 0.8449(2) 0.42733(16) 0.30222(7) 0.0247(5) Uani 1 1 d . U . . .
H114 H 0.8678 0.4310 0.3301 0.030 Uiso 1 1 calc R U . . .
C115 C 0.9303(2) 0.3860(2) 0.28040(10) 0.0444(8) Uani 1 1 d . U . . .
H11A H 0.9103 0.3829 0.2528 0.067 Uiso 1 1 calc R U . . .
H11B H 0.9419 0.3305 0.2906 0.067 Uiso 1 1 calc R U . . .
H11C H 0.9933 0.4182 0.2838 0.067 Uiso 1 1 calc R U . . .
C116 C 0.8255(3) 0.5144(2) 0.28747(11) 0.0464(8) Uani 1 1 d . U . . .
H11D H 0.8023 0.5124 0.2602 0.070 Uiso 1 1 calc R U . . .
H11E H 0.8889 0.5463 0.2901 0.070 Uiso 1 1 calc R U . . .
H11F H 0.7728 0.5404 0.3027 0.070 Uiso 1 1 calc R U . . .
C117 C 0.5436(2) 0.28829(18) 0.36587(8) 0.0298(6) Uani 1 1 d . U . . .
H117 H 0.5861 0.3050 0.3892 0.036 Uiso 1 1 calc R U . . .
C118 C 0.5273(3) 0.1958(2) 0.36785(12) 0.0516(9) Uani 1 1 d . U . . .
H11G H 0.4817 0.1784 0.3462 0.077 Uiso 1 1 calc R U . . .
H11H H 0.4964 0.1817 0.3923 0.077 Uiso 1 1 calc R U . . .
H11I H 0.5933 0.1677 0.3663 0.077 Uiso 1 1 calc R U . . .
C119 C 0.4420(2) 0.3339(2) 0.36680(10) 0.0431(8) Uani 1 1 d . U . . .
H11J H 0.4548 0.3931 0.3685 0.065 Uiso 1 1 calc R U . . .
H11K H 0.4049 0.3161 0.3894 0.065 Uiso 1 1 calc R U . . .
H11L H 0.4009 0.3219 0.3432 0.065 Uiso 1 1 calc R U . . .
C120 C 0.77311(19) 0.55588(15) 0.47903(7) 0.0210(5) Uani 1 1 d . U . . .
H120 H 0.7861 0.5862 0.5022 0.025 Uiso 1 1 calc R U . . .
C121 C 0.67432(18) 0.66710(13) 0.45130(6) 0.0172(4) Uani 1 1 d . U . . .
C122 C 0.57661(19) 0.67827(14) 0.46558(7) 0.0192(4) Uani 1 1 d . U . . .
C123 C 0.5364(2) 0.75749(15) 0.46447(7) 0.0226(5) Uani 1 1 d . U . . .
H123 H 0.4705 0.7672 0.4741 0.027 Uiso 1 1 calc R U . . .
C124 C 0.5908(2) 0.82224(15) 0.44960(7) 0.0249(5) Uani 1 1 d . U . . .
H124 H 0.5617 0.8757 0.4488 0.030 Uiso 1 1 calc R U . . .
C125 C 0.6869(2) 0.80937(15) 0.43596(7) 0.0261(5) Uani 1 1 d . U . . .
H125 H 0.7238 0.8545 0.4262 0.031 Uiso 1 1 calc R U . . .
C126 C 0.7312(2) 0.73164(15) 0.43621(7) 0.0216(5) Uani 1 1 d . U . . .
C127 C 0.5172(2) 0.60932(16) 0.48361(8) 0.0280(6) Uani 1 1 d . U . . .
H127 H 0.5541 0.5568 0.4787 0.034 Uiso 1 1 calc R U . . .
C128 C 0.5169(4) 0.6223(2) 0.52761(11) 0.0696(13) Uani 1 1 d . U . . .
H12A H 0.4829 0.6743 0.5332 0.104 Uiso 1 1 calc R U . . .
H12B H 0.5875 0.6238 0.5382 0.104 Uiso 1 1 calc R U . . .
H12C H 0.4800 0.5770 0.5395 0.104 Uiso 1 1 calc R U . . .
C129 C 0.4102(3) 0.6015(3) 0.46617(17) 0.0801(16) Uani 1 1 d . U . . .
H12D H 0.3727 0.6527 0.4702 0.120 Uiso 1 1 calc R U . . .
H12E H 0.3751 0.5560 0.4786 0.120 Uiso 1 1 calc R U . . .
H12F H 0.4133 0.5908 0.4384 0.120 Uiso 1 1 calc R U . . .
C130 C 0.8373(2) 0.71982(18) 0.42132(8) 0.0321(6) Uani 1 1 d . U . . .
H130 H 0.8584 0.6617 0.4265 0.039 Uiso 1 1 calc R U . . .
C131 C 0.9139(3) 0.7758(2) 0.44278(12) 0.0524(9) Uani 1 1 d . U . . .
H13A H 0.9830 0.7643 0.4343 0.079 Uiso 1 1 calc R U . . .
H13B H 0.9114 0.7660 0.4707 0.079 Uiso 1 1 calc R U . . .
H13C H 0.8965 0.8333 0.4372 0.079 Uiso 1 1 calc R U . . .
C132 C 0.8383(3) 0.7342(3) 0.37794(10) 0.0602(11) Uani 1 1 d . U . . .
H13D H 0.7883 0.6979 0.3648 0.090 Uiso 1 1 calc R U . . .
H13E H 0.9067 0.7225 0.3688 0.090 Uiso 1 1 calc R U . . .
H13F H 0.8205 0.7915 0.3723 0.090 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 C1 2.032(2) . ?
Te1 N1 2.2592(19) . ?
Te1 N2 2.260(2) . ?
Sb1 F4 1.853(2) . ?
Sb1 F2 1.859(2) . ?
Sb1 F6 1.8635(18) . ?
Sb1 F5 1.865(2) . ?
Sb1 F1 1.872(2) . ?
Sb1 F3 1.875(2) . ?
Cl1 C33 1.735(4) . ?
N1 C7 1.289(3) . ?
N1 C8 1.446(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.394(3) . ?
Te2 C101 2.035(2) . ?
Te2 N3 2.2563(19) . ?
Te2 N4 2.2678(19) . ?
Sb2 F9 1.8558(19) . ?
Sb2 F11 1.859(2) . ?
Sb2 F8 1.861(2) . ?
Sb2 F12 1.8692(19) . ?
Sb2 F7 1.8801(18) . ?
Sb2 F10 1.882(2) . ?
Cl2 C33 1.759(4) . ?
N2 C20 1.291(3) . ?
N2 C21 1.445(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.452(3) . ?
Cl3 C34 1.762(4) . ?
N3 C107 1.290(3) . ?
N3 C108 1.444(3) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
Cl4 C34 1.753(4) . ?
N4 C120 1.294(3) . ?
N4 C121 1.444(3) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C20 1.446(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.395(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.395(4) . ?
C9 C14 1.511(4) . ?
C12 C11 1.378(4) . ?
C12 C13 1.400(3) . ?
C12 H12 0.9500 . ?
C11 C10 1.379(4) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C13 C17 1.519(4) . ?
C14 C16 1.518(4) . ?
C14 C15 1.521(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.531(4) . ?
C17 C18 1.533(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C26 1.396(3) . ?
C21 C22 1.403(3) . ?
C22 C23 1.390(4) . ?
C22 C27 1.514(4) . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C25 C24 1.387(4) . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C26 C30 1.515(4) . ?
C27 C28 1.521(4) . ?
C27 C29 1.532(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.527(4) . ?
C30 C32 1.530(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C101 C102 1.386(3) . ?
C101 C106 1.389(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C102 C103 1.397(3) . ?
C102 C107 1.444(3) . ?
C103 C104 1.391(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.391(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.398(3) . ?
C105 H105 0.9500 . ?
C106 C120 1.448(3) . ?
C107 H107 0.9500 . ?
C108 C113 1.401(3) . ?
C108 C109 1.403(3) . ?
C109 C110 1.393(4) . ?
C109 C114 1.515(4) . ?
C110 C111 1.382(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.378(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.392(4) . ?
C112 H112 0.9500 . ?
C113 C117 1.515(4) . ?
C114 C116 1.525(4) . ?
C114 C115 1.529(4) . ?
C114 H114 1.0000 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 C118 1.524(4) . ?
C117 C119 1.525(4) . ?
C117 H117 1.0000 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H120 0.9500 . ?
C121 C122 1.401(3) . ?
C121 C126 1.401(3) . ?
C122 C123 1.394(3) . ?
C122 C127 1.514(3) . ?
C123 C124 1.383(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.377(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.393(4) . ?
C125 H125 0.9500 . ?
C126 C130 1.512(4) . ?
C127 C129 1.506(5) . ?
C127 C128 1.537(5) . ?
C127 H127 1.0000 . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 C132 1.520(4) . ?
C130 C131 1.525(5) . ?
C130 H130 1.0000 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 N1 75.04(8) . . ?
C1 Te1 N2 75.37(8) . . ?
N1 Te1 N2 150.41(7) . . ?
F4 Sb1 F2 179.17(13) . . ?
F4 Sb1 F6 90.94(12) . . ?
F2 Sb1 F6 88.34(11) . . ?
F4 Sb1 F5 91.48(14) . . ?
F2 Sb1 F5 89.24(12) . . ?
F6 Sb1 F5 177.57(12) . . ?
F4 Sb1 F1 88.87(11) . . ?
F2 Sb1 F1 91.55(12) . . ?
F6 Sb1 F1 90.78(10) . . ?
F5 Sb1 F1 89.53(11) . . ?
F4 Sb1 F3 89.22(11) . . ?
F2 Sb1 F3 90.37(11) . . ?
F6 Sb1 F3 89.59(10) . . ?
F5 Sb1 F3 90.19(11) . . ?
F1 Sb1 F3 178.06(10) . . ?
C7 N1 C8 122.3(2) . . ?
C7 N1 Te1 114.17(15) . . ?
C8 N1 Te1 123.55(14) . . ?
C2 C1 C6 122.3(2) . . ?
C2 C1 Te1 119.05(16) . . ?
C6 C1 Te1 118.63(16) . . ?
C101 Te2 N3 75.29(8) . . ?
C101 Te2 N4 75.16(8) . . ?
N3 Te2 N4 150.44(7) . . ?
F9 Sb2 F11 90.88(11) . . ?
F9 Sb2 F8 90.36(11) . . ?
F11 Sb2 F8 91.23(13) . . ?
F9 Sb2 F12 90.84(11) . . ?
F11 Sb2 F12 177.80(11) . . ?
F8 Sb2 F12 90.14(11) . . ?
F9 Sb2 F7 179.89(11) . . ?
F11 Sb2 F7 89.03(10) . . ?
F8 Sb2 F7 89.59(11) . . ?
F12 Sb2 F7 89.26(9) . . ?
F9 Sb2 F10 91.27(10) . . ?
F11 Sb2 F10 91.37(12) . . ?
F8 Sb2 F10 176.91(11) . . ?
F12 Sb2 F10 87.21(10) . . ?
F7 Sb2 F10 88.79(10) . . ?
C20 N2 C21 120.6(2) . . ?
C20 N2 Te1 113.71(16) . . ?
C21 N2 Te1 125.71(14) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 C7 115.1(2) . . ?
C3 C2 C7 126.2(2) . . ?
C107 N3 C108 121.8(2) . . ?
C107 N3 Te2 113.43(15) . . ?
C108 N3 Te2 124.61(15) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C120 N4 C121 122.5(2) . . ?
C120 N4 Te2 113.68(15) . . ?
C121 N4 Te2 123.77(14) . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C20 115.2(2) . . ?
C5 C6 C20 126.0(2) . . ?
N1 C7 C2 116.6(2) . . ?
N1 C7 H7 121.7 . . ?
C2 C7 H7 121.7 . . ?
C13 C8 C9 122.9(2) . . ?
C13 C8 N1 118.9(2) . . ?
C9 C8 N1 118.1(2) . . ?
C10 C9 C8 117.2(2) . . ?
C10 C9 C14 121.1(2) . . ?
C8 C9 C14 121.7(2) . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C8 C13 C12 117.2(2) . . ?
C8 C13 C17 123.1(2) . . ?
C12 C13 C17 119.6(2) . . ?
C9 C14 C16 110.1(3) . . ?
C9 C14 C15 113.0(2) . . ?
C16 C14 C15 111.3(3) . . ?
C9 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 111.9(2) . . ?
C13 C17 C18 109.8(2) . . ?
C19 C17 C18 111.5(2) . . ?
C13 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C6 117.1(2) . . ?
N2 C20 H20 121.4 . . ?
C6 C20 H20 121.4 . . ?
C26 C21 C22 123.0(2) . . ?
C26 C21 N2 118.9(2) . . ?
C22 C21 N2 118.1(2) . . ?
C23 C22 C21 117.0(2) . . ?
C23 C22 C27 120.9(2) . . ?
C21 C22 C27 122.1(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C26 C21 117.3(2) . . ?
C25 C26 C30 120.1(2) . . ?
C21 C26 C30 122.6(2) . . ?
C22 C27 C28 112.7(2) . . ?
C22 C27 C29 110.2(3) . . ?
C28 C27 C29 110.8(3) . . ?
C22 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 112.2(2) . . ?
C26 C30 C32 110.1(2) . . ?
C31 C30 C32 110.0(3) . . ?
C26 C30 H30 108.1 . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C102 C101 C106 122.3(2) . . ?
C102 C101 Te2 118.80(17) . . ?
C106 C101 Te2 118.91(17) . . ?
Cl4 C34 Cl3 111.4(2) . . ?
Cl4 C34 H34A 109.3 . . ?
Cl3 C34 H34A 109.3 . . ?
Cl4 C34 H34B 109.3 . . ?
Cl3 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
Cl1 C33 Cl2 111.7(2) . . ?
Cl1 C33 H33A 109.3 . . ?
Cl2 C33 H33A 109.3 . . ?
Cl1 C33 H33B 109.3 . . ?
Cl2 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C101 C102 C103 118.8(2) . . ?
C101 C102 C107 114.9(2) . . ?
C103 C102 C107 126.3(2) . . ?
C104 C103 C102 119.4(2) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C105 121.5(3) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C104 C105 C106 119.3(2) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
C101 C106 C105 118.8(2) . . ?
C101 C106 C120 115.3(2) . . ?
C105 C106 C120 125.9(2) . . ?
N3 C107 C102 117.6(2) . . ?
N3 C107 H107 121.2 . . ?
C102 C107 H107 121.2 . . ?
C113 C108 C109 123.1(2) . . ?
C113 C108 N3 118.0(2) . . ?
C109 C108 N3 118.9(2) . . ?
C110 C109 C108 116.8(2) . . ?
C110 C109 C114 120.6(2) . . ?
C108 C109 C114 122.6(2) . . ?
C111 C110 C109 121.4(3) . . ?
C111 C110 H110 119.3 . . ?
C109 C110 H110 119.3 . . ?
C112 C111 C110 120.1(3) . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C113 121.5(3) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
C112 C113 C108 117.0(2) . . ?
C112 C113 C117 119.9(2) . . ?
C108 C113 C117 123.1(2) . . ?
C109 C114 C116 110.0(2) . . ?
C109 C114 C115 112.0(2) . . ?
C116 C114 C115 111.0(3) . . ?
C109 C114 H114 107.9 . . ?
C116 C114 H114 107.9 . . ?
C115 C114 H114 107.9 . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C113 C117 C118 110.9(3) . . ?
C113 C117 C119 111.3(2) . . ?
C118 C117 C119 110.9(3) . . ?
C113 C117 H117 107.8 . . ?
C118 C117 H117 107.8 . . ?
C119 C117 H117 107.8 . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C117 C119 H11L 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
N4 C120 C106 116.9(2) . . ?
N4 C120 H120 121.5 . . ?
C106 C120 H120 121.5 . . ?
C122 C121 C126 122.7(2) . . ?
C122 C121 N4 119.4(2) . . ?
C126 C121 N4 117.9(2) . . ?
C123 C122 C121 117.3(2) . . ?
C123 C122 C127 119.9(2) . . ?
C121 C122 C127 122.7(2) . . ?
C124 C123 C122 121.2(2) . . ?
C124 C123 H123 119.4 . . ?
C122 C123 H123 119.4 . . ?
C125 C124 C123 120.1(2) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C126 121.5(2) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C125 C126 C121 117.2(2) . . ?
C125 C126 C130 120.1(2) . . ?
C121 C126 C130 122.7(2) . . ?
C129 C127 C122 112.4(3) . . ?
C129 C127 C128 111.6(4) . . ?
C122 C127 C128 109.2(2) . . ?
C129 C127 H127 107.8 . . ?
C122 C127 H127 107.8 . . ?
C128 C127 H127 107.8 . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C127 C129 H12D 109.5 . . ?
C127 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C126 C130 C132 111.2(3) . . ?
C126 C130 C131 110.6(3) . . ?
C132 C130 C131 110.9(3) . . ?
C126 C130 H130 108.0 . . ?
C132 C130 H130 108.0 . . ?
C131 C130 H130 108.0 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.124

