# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1895722'
loop_
_audit_author_name
_audit_author_address
'Ajai Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 N2 O2 Te'
_chemical_formula_sum            'C28 H24 N2 O2 Te'
_chemical_formula_weight         548.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.448(2)
_cell_length_b                   10.736(2)
_cell_length_c                   13.107(3)
_cell_angle_alpha                73.175(4)
_cell_angle_beta                 72.501(4)
_cell_angle_gamma                79.615(4)
_cell_volume                     1207.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6060
_cell_measurement_theta_min      1.683
_cell_measurement_theta_max      28.391

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14354
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6060
_reflns_number_gt                4281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.1699P] 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         6060
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_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 0.33693(2) 0.33267(2) 0.25752(2) 0.06558(9) Uani 1 1 d . . . . .
N1 N 0.2196(2) 0.4788(2) -0.00501(17) 0.0511(5) Uani 1 1 d . . . . .
C12 C 0.2896(3) 0.3604(2) -0.0379(2) 0.0481(6) Uani 1 1 d . . . . .
C6 C 0.2293(3) 0.5979(2) -0.0909(2) 0.0500(6) Uani 1 1 d . . . . .
C17 C 0.0363(3) 0.1943(2) 0.6284(2) 0.0505(6) Uani 1 1 d . . . . .
C15 C 0.2084(3) 0.4466(3) 0.3713(2) 0.0610(7) Uani 1 1 d . . . . .
H15A H 0.273591 0.471546 0.405141 0.073 Uiso 1 1 calc R U . . .
H15B H 0.160316 0.525663 0.332046 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4417(4) 0.3350(3) -0.0607(3) 0.0668(8) Uani 1 1 d . . . . .
H11 H 0.498297 0.393056 -0.053739 0.080 Uiso 1 1 calc R U . . .
C1 C 0.2242(3) 0.5953(3) -0.1940(2) 0.0601(7) Uani 1 1 d . . . . .
H1 H 0.212792 0.517185 -0.206486 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2054(3) 0.2754(3) -0.0487(2) 0.0593(7) Uani 1 1 d . . . . .
H7 H 0.102267 0.292892 -0.034127 0.071 Uiso 1 1 calc R U . . .
O2 O -0.0324(2) 0.37344(19) 0.44870(16) 0.0631(5) Uani 1 1 d . . . . .
C24 C 0.3846(4) 0.1795(3) 0.5532(2) 0.0663(8) Uani 1 1 d . . . . .
H24 H 0.365160 0.111907 0.529732 0.080 Uiso 1 1 calc R U . . .
N2 N 0.1357(3) 0.2843(2) 0.54845(17) 0.0517(5) Uani 1 1 d . . . . .
C16 C 0.0930(3) 0.3673(2) 0.4586(2) 0.0523(6) Uani 1 1 d . . . . .
C23 C 0.2780(3) 0.2825(3) 0.5675(2) 0.0517(6) Uani 1 1 d . . . . .
C28 C 0.3075(3) 0.3827(3) 0.6027(2) 0.0603(7) Uani 1 1 d . . . . .
H28 H 0.235541 0.452610 0.613505 0.072 Uiso 1 1 calc R U . . .
C27 C 0.4441(4) 0.3778(3) 0.6216(3) 0.0716(8) Uani 1 1 d . . . . .
H27 H 0.463940 0.445319 0.644826 0.086 Uiso 1 1 calc R U . . .
C25 C 0.5210(4) 0.1756(4) 0.5734(3) 0.0803(9) Uani 1 1 d . . . . .
H25 H 0.592549 0.105044 0.564305 0.096 Uiso 1 1 calc R U . . .
C26 C 0.5513(4) 0.2757(4) 0.6070(3) 0.0782(9) Uani 1 1 d . . . . .
H26 H 0.643464 0.273957 0.619655 0.094 Uiso 1 1 calc R U . . .
C19 C -0.1212(4) 0.0235(3) 0.6756(3) 0.0758(9) Uani 1 1 d . . . . .
H19 H -0.165807 -0.031283 0.653847 0.091 Uiso 1 1 calc R U . . .
C14 C 0.1534(3) 0.3486(3) 0.1881(2) 0.0616(7) Uani 1 1 d . . . . .
H14A H 0.165716 0.277144 0.153742 0.074 Uiso 1 1 calc R U . . .
H14B H 0.060763 0.342830 0.246206 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2761(4) 0.1637(3) -0.0814(3) 0.0685(8) Uani 1 1 d . . . . .
H8 H 0.219832 0.105335 -0.088221 0.082 Uiso 1 1 calc R U . . .
C21 C -0.0818(4) 0.0983(3) 0.8171(3) 0.0749(9) Uani 1 1 d . . . . .
H21 H -0.098775 0.093204 0.891833 0.090 Uiso 1 1 calc R U . . .
C22 C 0.0090(3) 0.1879(3) 0.7393(2) 0.0612(7) Uani 1 1 d . . . . .
H22 H 0.051702 0.243817 0.761452 0.073 Uiso 1 1 calc R U . . .
C20 C -0.1471(4) 0.0171(3) 0.7858(3) 0.0785(10) Uani 1 1 d . . . . .
H20 H -0.208867 -0.042326 0.838796 0.094 Uiso 1 1 calc R U . . .
C18 C -0.0284(4) 0.1118(3) 0.5969(3) 0.0648(8) Uani 1 1 d . . . . .
H18 H -0.009813 0.115199 0.522401 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4269(5) 0.1381(3) -0.1038(3) 0.0771(9) Uani 1 1 d . . . . .
H9 H 0.473386 0.062504 -0.125783 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5104(4) 0.2241(3) -0.0938(3) 0.0841(10) Uani 1 1 d . . . . .
H10 H 0.613707 0.207122 -0.109615 0.101 Uiso 1 1 calc R U . . .
C5 C 0.2485(3) 0.7138(3) -0.0737(3) 0.0675(8) Uani 1 1 d . . . . .
H5 H 0.254120 0.717102 -0.004907 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2592(4) 0.8253(3) -0.1604(4) 0.0849(11) Uani 1 1 d . . . . .
H4 H 0.271465 0.903879 -0.149065 0.102 Uiso 1 1 calc R U . . .
C2 C 0.2358(4) 0.7075(3) -0.2793(3) 0.0775(9) Uani 1 1 d . . . . .
H2 H 0.232447 0.704493 -0.348678 0.093 Uiso 1 1 calc R U . . .
C3 C 0.2521(4) 0.8222(3) -0.2621(3) 0.0861(11) Uani 1 1 d . . . . .
H3 H 0.258422 0.898042 -0.319164 0.103 Uiso 1 1 calc R U . . .
O1 O 0.0821(3) 0.5737(2) 0.13275(17) 0.0742(6) Uani 1 1 d . . . . .
C13 C 0.1470(3) 0.4762(3) 0.1040(2) 0.0570(7) 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 C14 2.149(3) . ?
Te1 C15 2.150(3) . ?
N1 C13 1.381(3) . ?
N1 C6 1.434(3) . ?
N1 C12 1.443(3) . ?
C12 C11 1.369(4) . ?
C12 C7 1.375(4) . ?
C6 C1 1.376(4) . ?
C6 C5 1.377(4) . ?
C17 C18 1.373(4) . ?
C17 C22 1.381(4) . ?
C17 N2 1.437(3) . ?
C15 C16 1.498(4) . ?
C11 C10 1.371(4) . ?
C1 C2 1.380(4) . ?
C7 C8 1.380(4) . ?
O2 C16 1.218(3) . ?
C24 C23 1.371(4) . ?
C24 C25 1.383(4) . ?
N2 C16 1.375(3) . ?
N2 C23 1.436(3) . ?
C23 C28 1.386(4) . ?
C28 C27 1.374(4) . ?
C27 C26 1.367(5) . ?
C25 C26 1.375(5) . ?
C19 C20 1.373(5) . ?
C19 C18 1.386(4) . ?
C14 C13 1.494(4) . ?
C8 C9 1.358(5) . ?
C21 C20 1.365(5) . ?
C21 C22 1.381(4) . ?
C9 C10 1.374(5) . ?
C5 C4 1.387(5) . ?
C4 C3 1.365(5) . ?
C2 C3 1.356(5) . ?
O1 C13 1.213(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
C14 Te1 C15 91.93(11) . . ?
C13 N1 C6 122.2(2) . . ?
C13 N1 C12 121.1(2) . . ?
C6 N1 C12 116.7(2) . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 N1 119.1(2) . . ?
C7 C12 N1 120.6(2) . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 N1 119.0(2) . . ?
C5 C6 N1 121.7(3) . . ?
C18 C17 C22 119.5(3) . . ?
C18 C17 N2 121.3(2) . . ?
C22 C17 N2 119.2(2) . . ?
C16 C15 Te1 109.37(17) . . ?
C12 C11 C10 120.0(3) . . ?
C6 C1 C2 120.7(3) . . ?
C12 C7 C8 119.1(3) . . ?
C23 C24 C25 120.2(3) . . ?
C16 N2 C23 122.9(2) . . ?
C16 N2 C17 120.1(2) . . ?
C23 N2 C17 117.0(2) . . ?
O2 C16 N2 121.4(3) . . ?
O2 C16 C15 121.2(2) . . ?
N2 C16 C15 117.4(2) . . ?
C24 C23 C28 119.6(3) . . ?
C24 C23 N2 119.8(2) . . ?
C28 C23 N2 120.6(3) . . ?
C27 C28 C23 119.4(3) . . ?
C26 C27 C28 121.4(3) . . ?
C26 C25 C24 120.3(3) . . ?
C27 C26 C25 119.1(3) . . ?
C20 C19 C18 119.9(3) . . ?
C13 C14 Te1 109.79(19) . . ?
C9 C8 C7 120.8(3) . . ?
C20 C21 C22 120.8(3) . . ?
C21 C22 C17 119.7(3) . . ?
C21 C20 C19 119.8(3) . . ?
C17 C18 C19 120.4(3) . . ?
C8 C9 C10 119.8(3) . . ?
C11 C10 C9 120.1(3) . . ?
C6 C5 C4 119.0(3) . . ?
C3 C4 C5 121.3(3) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 C4 119.5(3) . . ?
O1 C13 N1 122.2(3) . . ?
O1 C13 C14 119.9(3) . . ?
N1 C13 C14 117.9(2) . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 1895720'
loop_
_audit_author_name
_audit_author_address
'Poornima Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Br2 N2 O2 Te'
_chemical_formula_sum            'C28 H24 Br2 N2 O2 Te'
_chemical_formula_weight         707.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.4421(13)
_cell_length_b                   8.7369(6)
_cell_length_c                   18.3468(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.406(2)
_cell_angle_gamma                90
_cell_volume                     2787.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    3921
_cell_measurement_theta_min      2.227
_cell_measurement_theta_max      29.592

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   0.271
_exptl_transmission_factor_max   0.542
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    3.961
_shelx_estimated_absorpt_T_min   0.269
_shelx_estimated_absorpt_T_max   0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31200
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         29.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3921
_reflns_number_gt                3141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4911P] 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         3921
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 0.35006(3) 0.250000 0.04108(12) Uani 1 2 d S T P . .
Br1 Br 0.49120(3) 0.36388(5) 0.39411(2) 0.07387(16) Uani 1 1 d . . . . .
O1 O 0.66539(15) 0.3006(3) 0.27892(14) 0.0539(6) Uani 1 1 d . . . . .
N1 N 0.70821(14) 0.5108(3) 0.34252(14) 0.0391(5) Uani 1 1 d . . . . .
C6 C 0.77988(17) 0.4395(3) 0.36731(15) 0.0385(6) Uani 1 1 d . . . . .
C13 C 0.65699(16) 0.4333(3) 0.29707(17) 0.0391(6) Uani 1 1 d . . . . .
C7 C 0.69073(17) 0.6623(3) 0.36919(16) 0.0372(5) Uani 1 1 d . . . . .
C14 C 0.58634(17) 0.5200(3) 0.26707(18) 0.0444(6) Uani 1 1 d . . . . .
H14A H 0.595652 0.570496 0.221513 0.053 Uiso 1 1 calc R U . . .
H14B H 0.571513 0.596184 0.301764 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6659(2) 0.6759(4) 0.43824(18) 0.0540(8) Uani 1 1 d . . . . .
H8 H 0.663646 0.590291 0.468129 0.065 Uiso 1 1 calc R U . . .
C1 C 0.84789(19) 0.5099(4) 0.35378(19) 0.0500(7) Uani 1 1 d . . . . .
H1 H 0.847485 0.603386 0.329473 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6443(3) 0.8176(6) 0.4628(2) 0.0696(11) Uani 1 1 d . . . . .
H9 H 0.627101 0.826904 0.509319 0.084 Uiso 1 1 calc R U . . .
C5 C 0.7807(2) 0.3008(4) 0.4042(2) 0.0584(9) Uani 1 1 d . . . . .
H5 H 0.734986 0.253593 0.414433 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8509(3) 0.2341(5) 0.4254(2) 0.0722(12) Uani 1 1 d . . . . .
H4 H 0.851874 0.140581 0.449740 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6479(2) 0.9432(5) 0.4200(3) 0.0705(11) Uani 1 1 d . . . . .
H10 H 0.633114 1.038184 0.437131 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6946(3) 0.7879(4) 0.3254(2) 0.0584(9) Uani 1 1 d . . . . .
H12 H 0.711246 0.778583 0.278670 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9185(3) 0.3022(5) 0.4115(2) 0.0676(11) Uani 1 1 d . . . . .
H3 H 0.965117 0.255272 0.425607 0.081 Uiso 1 1 calc R U . . .
C2 C 0.9168(2) 0.4407(5) 0.3766(2) 0.0626(9) Uani 1 1 d . . . . .
H2 H 0.962735 0.489041 0.368099 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6733(3) 0.9299(4) 0.3513(3) 0.0761(13) Uani 1 1 d . . . . .
H11 H 0.676328 1.016292 0.322056 0.091 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 C14 2.121(3) . ?
Te1 C14 2.121(3) 2_655 ?
Te1 Br1 2.6629(5) . ?
Te1 Br1 2.6629(5) 2_655 ?
O1 C13 1.219(4) . ?
N1 C13 1.355(3) . ?
N1 C6 1.439(3) . ?
N1 C7 1.452(3) . ?
C6 C1 1.376(4) . ?
C6 C5 1.387(4) . ?
C13 C14 1.513(4) . ?
C7 C12 1.365(4) . ?
C7 C8 1.375(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9300 . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C9 C10 1.353(7) . ?
C9 H9 0.9300 . ?
C5 C4 1.384(6) . ?
C5 H5 0.9300 . ?
C4 C3 1.362(7) . ?
C4 H4 0.9300 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9300 . ?
C12 C11 1.389(5) . ?
C12 H12 0.9300 . ?
C3 C2 1.369(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Te1 C14 91.15(16) . 2_655 ?
C14 Te1 Br1 85.19(9) . . ?
C14 Te1 Br1 91.18(9) 2_655 . ?
C14 Te1 Br1 91.17(9) . 2_655 ?
C14 Te1 Br1 85.18(9) 2_655 2_655 ?
Br1 Te1 Br1 174.80(2) . 2_655 ?
C13 N1 C6 119.6(2) . . ?
C13 N1 C7 121.1(2) . . ?
C6 N1 C7 119.2(2) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 N1 119.3(3) . . ?
C5 C6 N1 120.6(3) . . ?
O1 C13 N1 123.8(3) . . ?
O1 C13 C14 119.2(3) . . ?
N1 C13 C14 117.0(2) . . ?
C12 C7 C8 120.4(3) . . ?
C12 C7 N1 120.9(3) . . ?
C8 C7 N1 118.6(3) . . ?
C13 C14 Te1 104.65(18) . . ?
C13 C14 H14A 110.8 . . ?
Te1 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
Te1 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C7 C12 C11 119.4(4) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.078

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

data_C1
_database_code_depnum_ccdc_archive 'CCDC 1895723'
loop_
_audit_author_name
_audit_author_address
'Poornima Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H48 Br1.29 Cl0.71 N4 O4 Pd Te2 [+ solvent]'
_chemical_formula_sum            
'C56 H48 Br1.29 Cl0.71 N4 O4 Pd Te2 [+ solvent]'
_chemical_formula_weight         1330.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.649(2)
_cell_length_b                   12.518(3)
_cell_length_c                   12.546(3)
_cell_angle_alpha                98.174(4)
_cell_angle_beta                 106.150(3)
_cell_angle_gamma                112.524(3)
_cell_volume                     1558.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.215
_cell_measurement_theta_min      2.547
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.802181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0530 before and 0.0314 after correction.
The Ratio of minimum to maximum transmission is 0.8022.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             651.2
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   0.553
_exptl_transmission_factor_min   0.525
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15045
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.760
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4371
_reflns_number_total             5486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+1.7181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Cl1)
3. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.96351(4) 0.86294(4) 0.63343(3) 0.04335(17) Uani 1 1 d . . . . .
Pd1 Pd 1.000000 1.000000 0.500000 0.0427(2) Uani 1 2 d S . P . .
Br1 Br 0.7663(4) 0.9326(3) 0.3928(3) 0.0584(8) Uani 0.644(6) 1 d . . P A 3
O1 O 0.7267(5) 0.6504(4) 0.4614(4) 0.0570(12) Uani 1 1 d . . . . .
O2 O 0.9353(4) 0.8681(4) 0.8957(4) 0.0545(12) Uani 1 1 d . . . . .
N1 N 0.5444(5) 0.6741(5) 0.4687(4) 0.0462(13) Uani 1 1 d . . . . .
N2 N 1.1615(5) 0.9569(5) 0.9572(4) 0.0416(12) Uani 1 1 d . . . . .
C1 C 0.4898(8) 0.5939(7) 0.2607(6) 0.065(2) Uani 1 1 d . . . . .
H1 H 0.574201 0.648043 0.266924 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3972(10) 0.5160(8) 0.1547(7) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.418934 0.518413 0.088840 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2753(10) 0.4364(8) 0.1463(8) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.214578 0.382775 0.074940 0.101 Uiso 1 1 calc R U . . .
C4 C 0.2408(9) 0.4338(7) 0.2397(8) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.156094 0.379081 0.232275 0.100 Uiso 1 1 calc R U . . .
C5 C 0.3286(7) 0.5106(6) 0.3457(7) 0.0616(19) Uani 1 1 d . . . . .
H5 H 0.303344 0.509257 0.409751 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4554(7) 0.5903(6) 0.3569(6) 0.0507(17) Uani 1 1 d . . . . .
C7 C 0.4888(6) 0.7305(6) 0.5324(5) 0.0442(15) Uani 1 1 d . . . . .
C8 C 0.4697(8) 0.7010(7) 0.6286(7) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.496143 0.645957 0.656673 0.077 Uiso 1 1 calc R U . . .
C9 C 0.4088(9) 0.7559(9) 0.6842(7) 0.083(3) Uani 1 1 d . . . . .
H9 H 0.395787 0.737681 0.750458 0.100 Uiso 1 1 calc R U . . .
C10 C 0.3693(9) 0.8343(9) 0.6431(7) 0.080(3) Uani 1 1 d . . . . .
H10 H 0.327809 0.868872 0.680201 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3900(8) 0.8636(8) 0.5461(7) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.363484 0.918489 0.517856 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4495(7) 0.8116(7) 0.4919(6) 0.0566(18) Uani 1 1 d . . . . .
H12 H 0.463583 0.831357 0.426474 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6760(7) 0.7032(6) 0.5087(6) 0.0492(16) Uani 1 1 d . . . . .
C14 C 0.7614(6) 0.8041(6) 0.6183(5) 0.0460(15) Uani 1 1 d . . . . .
H14A H 0.748510 0.776239 0.684251 0.055 Uiso 1 1 calc R U . . .
H14B H 0.737303 0.870027 0.615716 0.055 Uiso 1 1 calc R U . . .
C15 C 1.0326(6) 1.0005(6) 0.7929(5) 0.0461(15) Uani 1 1 d . . . . .
H15A H 1.120235 1.063509 0.806656 0.055 Uiso 1 1 calc R U . . .
H15B H 0.971466 1.036128 0.789716 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0382(6) 0.9375(6) 0.8875(5) 0.0445(15) Uani 1 1 d . . . . .
C17 C 1.2827(6) 1.0501(6) 0.9583(5) 0.0449(16) Uani 1 1 d . . . . .
C18 C 1.3199(7) 1.1693(7) 1.0075(6) 0.0593(19) Uani 1 1 d . . . . .
H18 H 1.267459 1.191851 1.040476 0.071 Uiso 1 1 calc R U . . .
C19 C 1.4365(9) 1.2540(8) 1.0065(9) 0.087(3) Uani 1 1 d . . . . .
H19 H 1.462228 1.335081 1.038174 0.105 Uiso 1 1 calc R U . . .
C20 C 1.5156(8) 1.2223(11) 0.9603(9) 0.092(3) Uani 1 1 d . . . . .
H20 H 1.595256 1.281466 0.962390 0.110 Uiso 1 1 calc R U . . .
C21 C 1.4790(9) 1.1067(10) 0.9121(9) 0.083(3) Uani 1 1 d . . . . .
H21 H 1.532433 1.084687 0.880049 0.100 Uiso 1 1 calc R U . . .
C22 C 1.3597(8) 1.0193(7) 0.9104(7) 0.0623(19) Uani 1 1 d . . . . .
H22 H 1.332965 0.938577 0.875761 0.075 Uiso 1 1 calc R U . . .
C23 C 1.1739(6) 0.8874(6) 1.0371(6) 0.0461(16) Uani 1 1 d . . . . .
C24 C 1.2438(8) 0.9433(7) 1.1548(6) 0.0610(19) Uani 1 1 d . . . . .
H24 H 1.280325 1.026606 1.182669 0.073 Uiso 1 1 calc R U . . .
C25 C 1.2589(9) 0.8768(10) 1.2285(7) 0.077(2) Uani 1 1 d . . . . .
H25 H 1.304000 0.914340 1.307303 0.093 Uiso 1 1 calc R U . . .
C26 C 1.2088(9) 0.7558(11) 1.1885(9) 0.092(3) Uani 1 1 d . . . . .
H26 H 1.220968 0.711526 1.240538 0.110 Uiso 1 1 calc R U . . .
C27 C 1.1413(9) 0.6977(9) 1.0746(11) 0.097(3) Uani 1 1 d . . . . .
H27 H 1.107891 0.614625 1.047644 0.117 Uiso 1 1 calc R U . . .
C28 C 1.1234(8) 0.7667(7) 0.9986(7) 0.072(2) Uani 1 1 d . . . . .
H28 H 1.075850 0.728492 0.920066 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.780(2) 0.9581(18) 0.4147(17) 0.0584(8) Uani 0.356(6) 1 d . . P A 4


_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 Pd1 2.5652(5) . ?
Te1 C14 2.122(6) . ?
Te1 C15 2.162(6) . ?
Pd1 Br1 2.411(4) 2_776 ?
Pd1 Br1 2.411(4) . ?
Pd1 Cl1 2.30(2) . ?
Pd1 Cl1 2.30(2) 2_776 ?
O1 C13 1.233(8) . ?
O2 C16 1.224(7) . ?
N1 C6 1.443(8) . ?
N1 C7 1.425(8) . ?
N1 C13 1.352(8) . ?
N2 C16 1.363(8) . ?
N2 C17 1.441(8) . ?
N2 C23 1.431(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(10) . ?
C1 C6 1.374(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.342(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(10) . ?
C7 C8 1.363(9) . ?
C7 C12 1.368(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.340(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.359(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.503(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(9) . ?
C17 C18 1.374(10) . ?
C17 C22 1.347(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.333(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(9) . ?
C23 C28 1.348(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.349(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.353(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(12) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Te1 Pd1 105.79(18) . . ?
C14 Te1 C15 91.9(2) . . ?
C15 Te1 Pd1 98.32(17) . . ?
Te1 Pd1 Te1 180.0 . 2_776 ?
Br1 Pd1 Te1 84.51(12) 2_776 . ?
Br1 Pd1 Te1 95.50(11) . . ?
Cl1 Pd1 Te1 96.3(6) . . ?
Cl1 Pd1 Te1 83.7(6) 2_776 . ?
Cl1 Pd1 Cl1 180.0(17) 2_776 . ?
C7 N1 C6 116.9(5) . . ?
C13 N1 C6 121.7(6) . . ?
C13 N1 C7 121.3(5) . . ?
C16 N2 C17 122.5(5) . . ?
C16 N2 C23 120.0(5) . . ?
C23 N2 C17 117.4(5) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.2(8) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(9) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(8) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 121.8(6) . . ?
C1 C6 C5 119.6(7) . . ?
C5 C6 N1 118.4(6) . . ?
C8 C7 N1 121.1(6) . . ?
C8 C7 C12 120.3(7) . . ?
C12 C7 N1 118.5(6) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(8) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(8) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(7) . . ?
C11 C12 H12 119.5 . . ?
O1 C13 N1 123.6(6) . . ?
O1 C13 C14 119.9(6) . . ?
N1 C13 C14 116.6(6) . . ?
Te1 C14 H14A 110.1 . . ?
Te1 C14 H14B 110.1 . . ?
C13 C14 Te1 108.0(4) . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
Te1 C15 H15A 110.5 . . ?
Te1 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 Te1 106.0(4) . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
O2 C16 N2 122.6(6) . . ?
O2 C16 C15 120.4(6) . . ?
N2 C16 C15 116.9(5) . . ?
C18 C17 N2 120.7(6) . . ?
C22 C17 N2 119.3(7) . . ?
C22 C17 C18 120.0(7) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(8) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(9) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(8) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.8(8) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 N2 120.8(6) . . ?
C28 C23 N2 120.2(6) . . ?
C28 C23 C24 118.9(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(8) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(8) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(9) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 117.9(9) . . ?
C28 C27 H27 121.0 . . ?
C23 C28 C27 121.2(8) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C15 C16 O2 -71.5(7) . . . . ?
Te1 C15 C16 N2 105.1(5) . . . . ?
O1 C13 C14 Te1 17.4(7) . . . . ?
N1 C7 C8 C9 -177.1(7) . . . . ?
N1 C7 C12 C11 176.8(7) . . . . ?
N1 C13 C14 Te1 -163.8(5) . . . . ?
N2 C17 C18 C19 179.7(7) . . . . ?
N2 C17 C22 C21 -178.6(7) . . . . ?
N2 C23 C24 C25 -177.5(7) . . . . ?
N2 C23 C28 C27 176.2(7) . . . . ?
C1 C2 C3 C4 1.8(15) . . . . ?
C2 C1 C6 N1 -176.1(7) . . . . ?
C2 C1 C6 C5 -1.1(12) . . . . ?
C2 C3 C4 C5 -0.8(15) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C4 C5 C6 N1 177.3(7) . . . . ?
C4 C5 C6 C1 2.1(11) . . . . ?
C6 N1 C7 C8 108.8(7) . . . . ?
C6 N1 C7 C12 -68.4(8) . . . . ?
C6 N1 C13 O1 -9.7(10) . . . . ?
C6 N1 C13 C14 171.6(5) . . . . ?
C6 C1 C2 C3 -0.9(13) . . . . ?
C7 N1 C6 C1 132.9(7) . . . . ?
C7 N1 C6 C5 -42.2(8) . . . . ?
C7 N1 C13 O1 174.1(6) . . . . ?
C7 N1 C13 C14 -4.6(9) . . . . ?
C7 C8 C9 C10 0.7(13) . . . . ?
C8 C7 C12 C11 -0.4(11) . . . . ?
C8 C9 C10 C11 -1.1(15) . . . . ?
C9 C10 C11 C12 0.7(14) . . . . ?
C10 C11 C12 C7 0.1(12) . . . . ?
C12 C7 C8 C9 0.0(11) . . . . ?
C13 N1 C6 C1 -43.5(9) . . . . ?
C13 N1 C6 C5 141.4(7) . . . . ?
C13 N1 C7 C8 -74.8(8) . . . . ?
C13 N1 C7 C12 108.0(7) . . . . ?
C16 N2 C17 C18 72.5(8) . . . . ?
C16 N2 C17 C22 -107.5(7) . . . . ?
C16 N2 C23 C24 -122.6(7) . . . . ?
C16 N2 C23 C28 60.8(9) . . . . ?
C17 N2 C16 O2 -171.4(6) . . . . ?
C17 N2 C16 C15 12.2(9) . . . . ?
C17 N2 C23 C24 54.4(8) . . . . ?
C17 N2 C23 C28 -122.2(7) . . . . ?
C17 C18 C19 C20 -1.2(13) . . . . ?
C18 C17 C22 C21 1.4(11) . . . . ?
C18 C19 C20 C21 1.5(15) . . . . ?
C19 C20 C21 C22 -0.4(15) . . . . ?
C20 C21 C22 C17 -1.1(13) . . . . ?
C22 C17 C18 C19 -0.3(11) . . . . ?
C23 N2 C16 O2 5.5(9) . . . . ?
C23 N2 C16 C15 -170.9(6) . . . . ?
C23 N2 C17 C18 -104.5(7) . . . . ?
C23 N2 C17 C22 75.6(8) . . . . ?
C23 C24 C25 C26 1.5(13) . . . . ?
C24 C23 C28 C27 -0.5(12) . . . . ?
C24 C25 C26 C27 -0.7(15) . . . . ?
C25 C26 C27 C28 -0.6(15) . . . . ?
C26 C27 C28 C23 1.2(14) . . . . ?
C28 C23 C24 C25 -0.8(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 401.6 105.6 '2 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C3
_database_code_depnum_ccdc_archive 'CCDC 1895725'
loop_
_audit_author_name
_audit_author_address
'Poornima Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46 H39 Cl2 N2 O2 P Pd Te, 2(C H2 Cl2) [+ solvent]'
_chemical_formula_sum            'C48 H43 Cl6 N2 O2 P Pd Te [+ solvent]'
_chemical_formula_weight         1157.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.32(2)
_cell_length_b                   23.67(5)
_cell_length_c                   16.79(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.18(2)
_cell_angle_gamma                90
_cell_volume                     5084(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.621
_cell_measurement_theta_min      2.384
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (6 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 5.96 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         1.592
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6267
_reflns_number_total             12752
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl5) = Uanis(C48)
3. Rigid body (RIGU) restrains
 Cl5, C48, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C47(H47A,H47B), C48(H48A,H48B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C30(H30), C36(H36), C42(H42), C18(H18), C22(H22), C5(H5), C46(H46),
 C40(H40), C2(H2), C12(H12), C8(H8), C37(H37), C38(H38), C31(H31), C11(H11),
 C24(H24), C4(H4), C19(H19), C21(H21), C3(H3), C34(H34), C45(H45), C9(H9),
 C39(H39), C43(H43), C20(H20), C10(H10), C44(H44), C28(H28), C32(H32), C25(H25),
  C33(H33), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.24091(3) 0.52688(2) 0.23607(2) 0.04568(13) Uani 1 1 d . . . . .
Pd1 Pd 0.16152(3) 0.62516(2) 0.24800(3) 0.04590(14) Uani 1 1 d . . . . .
P1 P 0.28482(12) 0.67149(7) 0.20103(9) 0.0474(4) Uani 1 1 d . . . . .
Cl2 Cl 0.07906(14) 0.71448(7) 0.24829(11) 0.0700(5) Uani 1 1 d . . . . .
Cl1 Cl 0.03995(14) 0.58127(8) 0.30858(12) 0.0760(5) Uani 1 1 d . . . . .
O2 O 0.0704(3) 0.54864(17) 0.0755(2) 0.0588(11) Uani 1 1 d . . . . .
O1 O 0.4005(3) 0.5637(2) 0.3859(2) 0.0680(13) Uani 1 1 d . . . . .
N2 N -0.0781(4) 0.5124(2) 0.1033(3) 0.0499(12) Uani 1 1 d . . . . .
N1 N 0.3513(4) 0.5335(2) 0.5007(3) 0.0522(13) Uani 1 1 d . . . . .
Cl3 Cl 0.8195(3) 0.7435(3) 0.3146(3) 0.248(2) Uani 1 1 d . . . . .
Cl4 Cl 0.6930(3) 0.6863(3) 0.1766(3) 0.271(3) Uani 1 1 d . . . . .
C16 C 0.0294(5) 0.5160(2) 0.1153(3) 0.0478(15) Uani 1 1 d . . . . .
Cl6 Cl 0.9814(4) 0.9032(2) 0.1249(3) 0.262(2) Uani 1 1 d . . . . .
C17 C -0.1281(5) 0.4669(3) 0.1394(4) 0.0508(15) Uani 1 1 d . . . . .
C41 C 0.2244(5) 0.7208(3) 0.1165(4) 0.0535(16) Uani 1 1 d . . . . .
C7 C 0.4239(4) 0.5695(3) 0.5602(4) 0.0517(15) Uani 1 1 d . . . . .
C6 C 0.2886(4) 0.4939(3) 0.5327(3) 0.0504(15) Uani 1 1 d . . . . .
C35 C 0.3753(5) 0.6300(3) 0.1592(4) 0.0529(15) Uani 1 1 d . . . . .
C13 C 0.3450(4) 0.5338(3) 0.4174(4) 0.0490(15) Uani 1 1 d . . . . .
C29 C 0.3734(5) 0.7127(3) 0.2859(4) 0.0590(17) Uani 1 1 d . . . . .
C1 C 0.1947(5) 0.5098(3) 0.5459(4) 0.0682(19) Uani 1 1 d . . . . .
H1 H 0.170054 0.546374 0.533379 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3411(5) 0.7261(3) 0.3585(4) 0.0630(18) Uani 1 1 d . . . . .
H30 H 0.275603 0.714782 0.361883 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4615(5) 0.6013(3) 0.2130(4) 0.0620(18) Uani 1 1 d . . . . .
H36 H 0.473412 0.604549 0.270113 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2618(6) 0.7742(3) 0.1083(5) 0.073(2) Uani 1 1 d . . . . .
H42 H 0.321123 0.786903 0.148048 0.088 Uiso 1 1 calc R U . . .
C18 C -0.1174(5) 0.4114(3) 0.1180(4) 0.0660(18) Uani 1 1 d . . . . .
H18 H -0.078564 0.402648 0.081400 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0984(4) 0.4783(3) 0.1839(4) 0.0545(16) Uani 1 1 d . . . . .
H15A H 0.114290 0.442924 0.160938 0.065 Uiso 1 1 calc R U . . .
H15B H 0.063415 0.470178 0.226123 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2620(5) 0.4949(3) 0.3619(3) 0.0597(17) Uani 1 1 d . . . . .
H14A H 0.197028 0.496818 0.377155 0.072 Uiso 1 1 calc R U . . .
H14B H 0.285979 0.455994 0.366398 0.072 Uiso 1 1 calc R U . . .
C22 C -0.1861(5) 0.4817(3) 0.1906(4) 0.071(2) Uani 1 1 d . . . . .
H22 H -0.192864 0.519463 0.203703 0.085 Uiso 1 1 calc R U . . .
C23 C -0.1471(6) 0.5520(3) 0.0461(4) 0.0650(19) Uani 1 1 d . . . . .
C5 C 0.3253(5) 0.4392(3) 0.5509(4) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.388405 0.428298 0.542055 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1334(6) 0.7031(3) 0.0556(4) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.105121 0.667740 0.060409 0.089 Uiso 1 1 calc R U . . .
C40 C 0.3621(5) 0.6253(3) 0.0733(4) 0.0661(18) Uani 1 1 d . . . . .
H40 H 0.306599 0.643700 0.036489 0.079 Uiso 1 1 calc R U . . .
C2 C 0.1363(6) 0.4711(4) 0.5783(5) 0.089(2) Uani 1 1 d . . . . .
H2 H 0.073476 0.482204 0.587499 0.107 Uiso 1 1 calc R U . . .
C12 C 0.4583(5) 0.6221(3) 0.5391(4) 0.0681(19) Uani 1 1 d . . . . .
H12 H 0.432367 0.635147 0.485036 0.082 Uiso 1 1 calc R U . . .
C8 C 0.4605(6) 0.5527(3) 0.6442(4) 0.077(2) Uani 1 1 d . . . . .
H8 H 0.439223 0.518245 0.660578 0.092 Uiso 1 1 calc R U . . .
C37 C 0.5299(6) 0.5675(3) 0.1810(5) 0.083(2) Uani 1 1 d . . . . .
H37 H 0.583811 0.547440 0.217039 0.100 Uiso 1 1 calc R U . . .
C38 C 0.5163(7) 0.5646(4) 0.0966(6) 0.099(3) Uani 1 1 d . . . . .
H38 H 0.562930 0.543984 0.075971 0.118 Uiso 1 1 calc R U . . .
C31 C 0.4067(7) 0.7557(3) 0.4234(5) 0.087(2) Uani 1 1 d . . . . .
H31 H 0.383745 0.765174 0.469127 0.105 Uiso 1 1 calc R U . . .
C11 C 0.5304(7) 0.6559(4) 0.5967(5) 0.093(3) Uani 1 1 d . . . . .
H11 H 0.555387 0.689360 0.580443 0.112 Uiso 1 1 calc R U . . .
C24 C -0.2383(7) 0.5299(4) -0.0104(4) 0.094(3) Uani 1 1 d . . . . .
H24 H -0.250556 0.491193 -0.010579 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2653(7) 0.3996(4) 0.5836(5) 0.098(3) Uani 1 1 d . . . . .
H4 H 0.289003 0.362861 0.596153 0.118 Uiso 1 1 calc R U . . .
C19 C -0.1651(6) 0.3685(3) 0.1515(5) 0.084(2) Uani 1 1 d . . . . .
H19 H -0.157075 0.330934 0.138325 0.101 Uiso 1 1 calc R U . . .
C21 C -0.2359(7) 0.4393(5) 0.2234(5) 0.098(3) Uani 1 1 d . . . . .
H21 H -0.276849 0.448653 0.258097 0.118 Uiso 1 1 calc R U . . .
C3 C 0.1722(7) 0.4169(4) 0.5962(5) 0.093(3) Uani 1 1 d . . . . .
H3 H 0.132969 0.391373 0.617187 0.112 Uiso 1 1 calc R U . . .
C34 C 0.4744(6) 0.7276(3) 0.2839(5) 0.089(3) Uani 1 1 d . . . . .
H34 H 0.497577 0.718483 0.238148 0.107 Uiso 1 1 calc R U . . .
C45 C 0.0845(7) 0.7380(4) -0.0121(5) 0.094(3) Uani 1 1 d . . . . .
H45 H 0.025576 0.725650 -0.052505 0.113 Uiso 1 1 calc R U . . .
C9 C 0.5280(7) 0.5870(4) 0.7027(5) 0.102(3) Uani 1 1 d . . . . .
H9 H 0.549158 0.575680 0.757880 0.123 Uiso 1 1 calc R U . . .
C39 C 0.4327(7) 0.5925(4) 0.0421(5) 0.089(2) Uani 1 1 d . . . . .
H39 H 0.422952 0.589738 -0.014774 0.107 Uiso 1 1 calc R U . . .
C43 C 0.2138(7) 0.8101(3) 0.0425(6) 0.088(2) Uani 1 1 d . . . . .
H43 H 0.240619 0.846007 0.039190 0.105 Uiso 1 1 calc R U . . .
C20 C -0.2238(7) 0.3824(4) 0.2038(5) 0.096(3) Uani 1 1 d . . . . .
H20 H -0.255791 0.354071 0.226454 0.115 Uiso 1 1 calc R U . . .
C10 C 0.5640(6) 0.6375(4) 0.6800(6) 0.098(3) Uani 1 1 d . . . . .
H10 H 0.610366 0.659451 0.719529 0.117 Uiso 1 1 calc R U . . .
C44 C 0.1268(9) 0.7919(4) -0.0174(6) 0.100(3) Uani 1 1 d . . . . .
H44 H 0.095646 0.815396 -0.061751 0.121 Uiso 1 1 calc R U . . .
C28 C -0.1274(7) 0.6089(4) 0.0478(6) 0.104(3) Uani 1 1 d . . . . .
H28 H -0.068129 0.623459 0.085564 0.125 Uiso 1 1 calc R U . . .
C32 C 0.5071(7) 0.7717(4) 0.4213(5) 0.107(3) Uani 1 1 d . . . . .
H32 H 0.550799 0.791995 0.464779 0.128 Uiso 1 1 calc R U . . .
C25 C -0.3104(8) 0.5644(6) -0.0660(5) 0.125(4) Uani 1 1 d . . . . .
H25 H -0.371660 0.550424 -0.101980 0.150 Uiso 1 1 calc R U . . .
C33 C 0.5403(7) 0.7562(4) 0.3516(6) 0.109(3) Uani 1 1 d . . . . .
H33 H 0.607761 0.765309 0.350435 0.131 Uiso 1 1 calc R U . . .
C26 C -0.2836(14) 0.6200(6) -0.0630(8) 0.151(6) Uani 1 1 d . . . . .
H26 H -0.327632 0.643299 -0.102073 0.182 Uiso 1 1 calc R U . . .
C27 C -0.1980(12) 0.6461(6) -0.0084(9) 0.154(5) Uani 1 1 d . . . . .
H27 H -0.187318 0.684882 -0.008430 0.185 Uiso 1 1 calc R U . . .
Cl5 Cl 0.8365(6) 0.8251(4) 0.1213(8) 0.580(9) Uani 1 1 d . . . . .
C47 C 0.8139(8) 0.7009(5) 0.2280(7) 0.154(4) Uani 1 1 d . . . . .
H47A H 0.847923 0.720281 0.191731 0.184 Uiso 1 1 calc R U . . .
H47B H 0.851546 0.666023 0.246137 0.184 Uiso 1 1 calc R U . . .
C48 C 0.960(2) 0.8298(13) 0.122(3) 0.580(9) Uani 1 1 d . . . . .
H48A H 0.972175 0.813118 0.072924 0.696 Uiso 1 1 calc R U . . .
H48B H 1.005603 0.811593 0.170910 0.696 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 Pd1 2.586(4) . ?
Te1 C15 2.183(6) . ?
Te1 C14 2.188(7) . ?
Pd1 P1 2.290(3) . ?
Pd1 Cl2 2.383(4) . ?
Pd1 Cl1 2.378(3) . ?
P1 C41 1.840(7) . ?
P1 C35 1.839(7) . ?
P1 C29 1.854(7) . ?
O2 C16 1.243(7) . ?
O1 C13 1.243(6) . ?
N2 C16 1.392(8) . ?
N2 C17 1.481(8) . ?
N2 C23 1.469(8) . ?
N1 C7 1.458(7) . ?
N1 C6 1.453(7) . ?
N1 C13 1.379(7) . ?
Cl3 C47 1.753(11) . ?
Cl4 C47 1.639(11) . ?
C16 C15 1.543(8) . ?
Cl6 C48 1.76(3) . ?
C17 C18 1.380(9) . ?
C17 C22 1.353(8) . ?
C41 C42 1.382(9) . ?
C41 C46 1.414(9) . ?
C7 C12 1.406(9) . ?
C7 C8 1.415(9) . ?
C6 C1 1.382(8) . ?
C6 C5 1.387(9) . ?
C35 C36 1.422(8) . ?
C35 C40 1.407(8) . ?
C13 C14 1.538(8) . ?
C29 C30 1.436(8) . ?
C29 C34 1.401(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.405(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.426(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.399(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.399(10) . ?
C23 C24 1.417(10) . ?
C23 C28 1.371(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.437(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.410(10) . ?
C40 H40 0.9300 . ?
C40 C39 1.427(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.406(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.412(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.406(12) . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.402(10) . ?
C45 H45 0.9300 . ?
C45 C44 1.407(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(12) . ?
C39 H39 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.375(11) . ?
C20 H20 0.9300 . ?
C10 H10 0.9300 . ?
C44 H44 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.433(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.410(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.361(15) . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.393(17) . ?
C27 H27 0.9300 . ?
Cl5 C48 1.65(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Te1 Pd1 100.1(2) . . ?
C15 Te1 C14 93.9(2) . . ?
C14 Te1 Pd1 100.5(2) . . ?
P1 Pd1 Te1 93.21(12) . . ?
P1 Pd1 Cl2 87.20(13) . . ?
P1 Pd1 Cl1 174.76(6) . . ?
Cl2 Pd1 Te1 175.43(5) . . ?
Cl1 Pd1 Te1 88.98(12) . . ?
Cl1 Pd1 Cl2 91.00(13) . . ?
C41 P1 Pd1 111.6(2) . . ?
C41 P1 C29 107.9(3) . . ?
C35 P1 Pd1 119.1(2) . . ?
C35 P1 C41 103.6(3) . . ?
C35 P1 C29 103.3(3) . . ?
C29 P1 Pd1 110.5(2) . . ?
C16 N2 C17 123.2(5) . . ?
C16 N2 C23 119.1(5) . . ?
C23 N2 C17 117.5(5) . . ?
C6 N1 C7 117.7(5) . . ?
C13 N1 C7 122.2(5) . . ?
C13 N1 C6 120.0(5) . . ?
O2 C16 N2 123.3(5) . . ?
O2 C16 C15 120.1(6) . . ?
N2 C16 C15 116.6(5) . . ?
C18 C17 N2 119.6(6) . . ?
C22 C17 N2 118.3(6) . . ?
C22 C17 C18 122.1(6) . . ?
C42 C41 P1 124.4(6) . . ?
C42 C41 C46 117.4(6) . . ?
C46 C41 P1 118.2(5) . . ?
C12 C7 N1 123.2(5) . . ?
C12 C7 C8 117.0(6) . . ?
C8 C7 N1 119.8(6) . . ?
C1 C6 N1 121.5(6) . . ?
C1 C6 C5 119.9(6) . . ?
C5 C6 N1 118.6(5) . . ?
C36 C35 P1 120.8(5) . . ?
C40 C35 P1 121.7(5) . . ?
C40 C35 C36 117.5(6) . . ?
O1 C13 N1 124.1(5) . . ?
O1 C13 C14 119.7(5) . . ?
N1 C13 C14 116.2(5) . . ?
C30 C29 P1 119.5(5) . . ?
C34 C29 P1 121.6(5) . . ?
C34 C29 C30 118.8(6) . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.6(7) . . ?
C2 C1 H1 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30 119.7 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.5 . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.4(8) . . ?
C43 C42 H42 118.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(7) . . ?
C19 C18 H18 120.1 . . ?
Te1 C15 H15A 110.7 . . ?
Te1 C15 H15B 110.7 . . ?
C16 C15 Te1 105.4(4) . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
Te1 C14 H14A 110.8 . . ?
Te1 C14 H14B 110.8 . . ?
C13 C14 Te1 104.8(4) . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C17 C22 H22 120.6 . . ?
C17 C22 C21 118.8(7) . . ?
C21 C22 H22 120.6 . . ?
C24 C23 N2 117.7(7) . . ?
C28 C23 N2 122.2(7) . . ?
C28 C23 C24 120.1(7) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.3(7) . . ?
C45 C46 H46 119.3 . . ?
C35 C40 H40 119.6 . . ?
C35 C40 C39 120.9(7) . . ?
C39 C40 H40 119.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C7 C12 H12 118.7 . . ?
C7 C12 C11 122.5(7) . . ?
C11 C12 H12 118.7 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(8) . . ?
C9 C8 H8 119.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(7) . . ?
C39 C38 H38 119.9 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(7) . . ?
C32 C31 H31 119.5 . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.2(8) . . ?
C10 C11 H11 120.9 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.1(9) . . ?
C25 C24 H24 119.0 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 H4 120.4 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 H19 120.3 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(8) . . ?
C20 C21 H21 120.0 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C29 C34 H34 120.3 . . ?
C29 C34 C33 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C46 C45 H45 120.7 . . ?
C44 C45 C46 118.6(8) . . ?
C44 C45 H45 120.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(7) . . ?
C38 C39 H39 119.9 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(8) . . ?
C44 C43 H43 120.2 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 119.9 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(8) . . ?
C43 C44 H44 119.7 . . ?
C23 C28 H28 119.9 . . ?
C23 C28 C27 120.2(10) . . ?
C27 C28 H28 119.9 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.2(7) . . ?
C33 C32 H32 120.9 . . ?
C24 C25 H25 122.7 . . ?
C26 C25 C24 114.5(12) . . ?
C26 C25 H25 122.7 . . ?
C34 C33 C32 121.9(8) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C25 C26 H26 116.2 . . ?
C25 C26 C27 127.7(13) . . ?
C27 C26 H26 116.2 . . ?
C28 C27 H27 122.3 . . ?
C26 C27 C28 115.4(13) . . ?
C26 C27 H27 122.3 . . ?
Cl3 C47 H47A 109.3 . . ?
Cl3 C47 H47B 109.3 . . ?
Cl4 C47 Cl3 111.5(7) . . ?
Cl4 C47 H47A 109.3 . . ?
Cl4 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
Cl6 C48 H48A 111.2 . . ?
Cl6 C48 H48B 111.2 . . ?
Cl5 C48 Cl6 102.7(17) . . ?
Cl5 C48 H48A 111.2 . . ?
Cl5 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C41 C42 139.0(5) . . . . ?
Pd1 P1 C41 C46 -40.9(6) . . . . ?
Pd1 P1 C35 C36 -77.1(5) . . . . ?
Pd1 P1 C35 C40 102.6(5) . . . . ?
Pd1 P1 C29 C30 -18.8(6) . . . . ?
Pd1 P1 C29 C34 156.4(6) . . . . ?
P1 C41 C42 C43 179.3(5) . . . . ?
P1 C41 C46 C45 -178.2(6) . . . . ?
P1 C35 C36 C37 177.9(5) . . . . ?
P1 C35 C40 C39 -179.5(5) . . . . ?
P1 C29 C30 C31 178.6(6) . . . . ?
P1 C29 C34 C33 -176.8(7) . . . . ?
O2 C16 C15 Te1 31.9(6) . . . . ?
O1 C13 C14 Te1 -17.1(7) . . . . ?
N2 C16 C15 Te1 -146.2(4) . . . . ?
N2 C17 C18 C19 -179.5(6) . . . . ?
N2 C17 C22 C21 178.4(6) . . . . ?
N2 C23 C24 C25 178.4(7) . . . . ?
N2 C23 C28 C27 -179.1(8) . . . . ?
N1 C7 C12 C11 -178.4(6) . . . . ?
N1 C7 C8 C9 -178.4(7) . . . . ?
N1 C6 C1 C2 -178.8(6) . . . . ?
N1 C6 C5 C4 179.1(6) . . . . ?
N1 C13 C14 Te1 161.9(4) . . . . ?
C16 N2 C17 C18 -61.3(8) . . . . ?
C16 N2 C17 C22 121.0(6) . . . . ?
C16 N2 C23 C24 135.2(6) . . . . ?
C16 N2 C23 C28 -46.7(9) . . . . ?
C17 N2 C16 O2 168.8(5) . . . . ?
C17 N2 C16 C15 -13.2(8) . . . . ?
C17 N2 C23 C24 -39.4(8) . . . . ?
C17 N2 C23 C28 138.7(7) . . . . ?
C17 C18 C19 C20 1.4(11) . . . . ?
C17 C22 C21 C20 0.8(12) . . . . ?
C41 P1 C35 C36 158.3(5) . . . . ?
C41 P1 C35 C40 -22.0(6) . . . . ?
C41 P1 C29 C30 103.5(6) . . . . ?
C41 P1 C29 C34 -81.4(7) . . . . ?
C41 C42 C43 C44 -0.8(12) . . . . ?
C41 C46 C45 C44 -1.5(11) . . . . ?
C7 N1 C6 C1 85.8(7) . . . . ?
C7 N1 C6 C5 -93.4(7) . . . . ?
C7 N1 C13 O1 1.0(9) . . . . ?
C7 N1 C13 C14 -178.0(5) . . . . ?
C7 C12 C11 C10 -4.2(11) . . . . ?
C7 C8 C9 C10 -2.2(13) . . . . ?
C6 N1 C7 C12 -154.8(6) . . . . ?
C6 N1 C7 C8 23.2(8) . . . . ?
C6 N1 C13 O1 -175.3(6) . . . . ?
C6 N1 C13 C14 5.7(8) . . . . ?
C6 C1 C2 C3 -0.6(12) . . . . ?
C6 C5 C4 C3 0.0(12) . . . . ?
C35 P1 C41 C42 -91.7(6) . . . . ?
C35 P1 C41 C46 88.4(6) . . . . ?
C35 P1 C29 C30 -147.2(5) . . . . ?
C35 P1 C29 C34 28.0(7) . . . . ?
C35 C36 C37 C38 3.3(11) . . . . ?
C35 C40 C39 C38 0.0(12) . . . . ?
C13 N1 C7 C12 28.9(9) . . . . ?
C13 N1 C7 C8 -153.2(6) . . . . ?
C13 N1 C6 C1 -97.8(7) . . . . ?
C13 N1 C6 C5 83.1(7) . . . . ?
C29 P1 C41 C42 17.4(6) . . . . ?
C29 P1 C41 C46 -162.5(5) . . . . ?
C29 P1 C35 C36 45.8(6) . . . . ?
C29 P1 C35 C40 -134.5(5) . . . . ?
C29 C30 C31 C32 -2.1(12) . . . . ?
C29 C34 C33 C32 -1.3(14) . . . . ?
C1 C6 C5 C4 -0.1(10) . . . . ?
C1 C2 C3 C4 0.5(13) . . . . ?
C30 C29 C34 C33 -1.6(12) . . . . ?
C30 C31 C32 C33 -0.7(14) . . . . ?
C36 C35 C40 C39 0.2(10) . . . . ?
C36 C37 C38 C39 -3.0(13) . . . . ?
C42 C41 C46 C45 1.9(10) . . . . ?
C42 C43 C44 C45 1.2(13) . . . . ?
C18 C17 C22 C21 0.7(10) . . . . ?
C18 C19 C20 C21 0.1(13) . . . . ?
C22 C17 C18 C19 -1.9(10) . . . . ?
C22 C21 C20 C19 -1.2(13) . . . . ?
C23 N2 C16 O2 -5.5(8) . . . . ?
C23 N2 C16 C15 172.6(5) . . . . ?
C23 N2 C17 C18 113.1(7) . . . . ?
C23 N2 C17 C22 -64.7(7) . . . . ?
C23 C24 C25 C26 2.3(13) . . . . ?
C23 C28 C27 C26 -0.8(17) . . . . ?
C5 C6 C1 C2 0.3(10) . . . . ?
C5 C4 C3 C2 -0.2(13) . . . . ?
C46 C41 C42 C43 -0.8(10) . . . . ?
C46 C45 C44 C43 -0.1(12) . . . . ?
C40 C35 C36 C37 -1.8(10) . . . . ?
C12 C7 C8 C9 -0.3(10) . . . . ?
C12 C11 C10 C9 1.5(13) . . . . ?
C8 C7 C12 C11 3.5(10) . . . . ?
C8 C9 C10 C11 1.6(14) . . . . ?
C37 C38 C39 C40 1.4(13) . . . . ?
C31 C32 C33 C34 2.5(15) . . . . ?
C24 C23 C28 C27 -1.0(13) . . . . ?
C24 C25 C26 C27 -4.5(19) . . . . ?
C34 C29 C30 C31 3.3(11) . . . . ?
C28 C23 C24 C25 0.2(11) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.464 0.600 0.858 10.8 0.4 '1 dichloromethane'
2 0.464 0.900 0.358 10.8 0.4 '1 dichloromethane'
3 0.536 0.100 0.642 10.8 0.4 '1 dichloromethane'
4 0.536 0.400 0.142 10.8 0.4 '1 dichloromethane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2
_database_code_depnum_ccdc_archive 'CCDC 1895724'
loop_
_audit_author_name
_audit_author_address
'Poornima Singh'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_chemical_formula_moiety         'C56 H48 Cl4 N4 O4 Pd2 Te2'
_chemical_formula_sum            'C56 H48 Cl4 N4 O4 Pd2 Te2'
_chemical_formula_weight         1450.78
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Te -0.41596 1.76393 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.665(2)
_cell_length_b                   16.115(3)
_cell_length_c                   14.020(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.688(4)
_cell_angle_gamma                90
_cell_volume                     2855.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3534
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.363
_cell_measurement_theta_min      2.528
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.9170.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1416.0
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (5 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 5.97 cm.
;
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9744
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35428
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9744
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.93
_exptl_crystal_description       block
_exptl_crystal_colour            red
_diffrn_ambient_temperature      298
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9744
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -16
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -11
_reflns_number_gt                4626
_reflns_number_total             7259
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.9585
_refine_diff_density_min         -0.9054
_refine_diff_density_rms         0.2187
_refine_ls_d_res_high            0.7442
_refine_ls_d_res_low             10.5649
_refine_ls_goodness_of_fit_ref   0.9819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      0.9819
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0823
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Te1 Te 0.69810(2) 0.491946(16) 0.562066(19) 0.03403(8) Uani 1.000000 .
Pd1 Pd 0.87334(2) 0.534635(19) 0.50599(2) 0.03634(10) Uani 1.000000 .
Cl1 Cl 0.78320(8) 0.65069(7) 0.45636(9) 0.0506(3) Uani 1.000000 .
Cl2 Cl 0.96123(9) 0.41322(7) 0.54632(10) 0.0626(4) Uani 1.000000 .
O1 O 0.5221(2) 0.57238(18) 0.40881(19) 0.0430(7) Uani 1.000000 .
O2 O 0.8057(2) 0.43077(19) 0.7387(2) 0.0543(8) Uani 1.000000 .
N1 N 0.6084(3) 0.5352(2) 0.2799(2) 0.0392(8) Uani 1.000000 .
N2 N 0.8367(3) 0.2930(2) 0.7209(2) 0.0394(8) Uani 1.000000 .
C1 C 0.6819(4) 0.4835(3) 0.2320(3) 0.0521(13) Uani 1.000000 .
C2 C 0.7868(5) 0.5014(3) 0.2395(4) 0.085(2) Uani 1.000000 .
H2 H 0.8123(5) 0.5466(3) 0.2753(4) 0.103(2) Uiso 1.000000 R
C3 C 0.8551(7) 0.4504(5) 0.1924(7) 0.137(3) Uani 1.000000 .
H3 H 0.9273(7) 0.4618(5) 0.1962(7) 0.164(4) Uiso 1.000000 R
C4 C 0.8167(10) 0.3833(7) 0.1403(7) 0.169(6) Uani 1.000000 .
H4 H 0.8628(10) 0.3492(7) 0.1092(7) 0.203(7) Uiso 1.000000 R
C5 C 0.7148(9) 0.3678(6) 0.1346(7) 0.161(5) Uani 1.000000 .
H5 H 0.6887(9) 0.3228(6) 0.0988(7) 0.193(6) Uiso 1.000000 R
C6 C 0.6456(6) 0.4175(4) 0.1814(5) 0.106(2) Uani 1.000000 .
H6 H 0.5738(6) 0.4052(4) 0.1777(5) 0.127(3) Uiso 1.000000 R
C7 C 0.5600(4) 0.6031(3) 0.2257(3) 0.0434(11) Uani 1.000000 .
C8 C 0.4606(4) 0.5939(3) 0.1826(4) 0.0649(14) Uani 1.000000 .
H8 H 0.4242(4) 0.5443(3) 0.1888(4) 0.0779(17) Uiso 1.000000 R
C9 C 0.4145(5) 0.6581(5) 0.1302(4) 0.090(2) Uani 1.000000 .
H9 H 0.3472(5) 0.6517(5) 0.1005(4) 0.107(2) Uiso 1.000000 R
C10 C 0.4674(6) 0.7307(4) 0.1219(4) 0.089(2) Uani 1.000000 .
H10 H 0.4367(6) 0.7735(4) 0.0852(4) 0.106(2) Uiso 1.000000 R
C11 C 0.5647(6) 0.7414(3) 0.1665(4) 0.089(2) Uani 1.000000 .
H11 H 0.5993(6) 0.7920(3) 0.1617(4) 0.107(2) Uiso 1.000000 R
C12 C 0.6129(4) 0.6772(3) 0.2195(4) 0.0693(15) Uani 1.000000 .
H12 H 0.6797(4) 0.6842(3) 0.2501(4) 0.0832(18) Uiso 1.000000 R
C13 C 0.5831(3) 0.5255(2) 0.3713(3) 0.0349(9) Uani 1.000000 .
C14 C 0.6302(3) 0.4527(2) 0.4260(3) 0.0364(10) Uani 1.000000 .
H14a H 0.6843(3) 0.4271(2) 0.3898(3) 0.0437(11) Uiso 1.000000 R
H14b H 0.5757(3) 0.4117(2) 0.4349(3) 0.0437(11) Uiso 1.000000 R
C15 C 0.7192(3) 0.3660(2) 0.6050(3) 0.0381(10) Uani 1.000000 .
H15a H 0.6517(3) 0.3412(2) 0.6177(3) 0.0457(12) Uiso 1.000000 R
H15b H 0.7504(3) 0.3343(2) 0.5552(3) 0.0457(12) Uiso 1.000000 R
C16 C 0.7916(3) 0.3667(3) 0.6941(3) 0.0398(10) Uani 1.000000 .
C17 C 0.8130(4) 0.2165(3) 0.6710(3) 0.0445(11) Uani 1.000000 .
C18 C 0.8755(4) 0.1919(3) 0.5999(4) 0.0648(14) Uani 1.000000 .
H18 H 0.9327(4) 0.2242(3) 0.5841(4) 0.0778(17) Uiso 1.000000 R
C19 C 0.8523(6) 0.1182(4) 0.5519(4) 0.092(2) Uani 1.000000 .
H19 H 0.8943(6) 0.1016(4) 0.5033(4) 0.111(2) Uiso 1.000000 R
C20 C 0.7700(7) 0.0701(4) 0.5743(6) 0.101(3) Uani 1.000000 .
H20 H 0.7555(7) 0.0208(4) 0.5415(6) 0.122(3) Uiso 1.000000 R
C21 C 0.7090(5) 0.0944(4) 0.6447(5) 0.091(2) Uani 1.000000 .
H21 H 0.6527(5) 0.0611(4) 0.6603(5) 0.109(3) Uiso 1.000000 R
C22 C 0.7282(4) 0.1684(3) 0.6948(4) 0.0641(15) Uani 1.000000 .
H22 H 0.6853(4) 0.1849(3) 0.7427(4) 0.0770(17) Uiso 1.000000 R
C23 C 0.9137(4) 0.2899(3) 0.8016(3) 0.0474(11) Uani 1.000000 .
C24 C 0.8906(4) 0.2490(3) 0.8825(3) 0.0551(13) Uani 1.000000 .
H24 H 0.8255(4) 0.2227(3) 0.8853(3) 0.0661(15) Uiso 1.000000 R
C25 C 0.9625(4) 0.2459(3) 0.9602(4) 0.0645(15) Uani 1.000000 .
H25 H 0.9465(4) 0.2173(3) 1.0150(4) 0.0774(17) Uiso 1.000000 R
C26 C 1.0576(5) 0.2853(3) 0.9562(4) 0.0803(18) Uani 1.000000 .
H26 H 1.1065(5) 0.2843(3) 1.0086(4) 0.096(2) Uiso 1.000000 R
C27 C 1.0802(5) 0.3257(5) 0.8759(5) 0.128(3) Uani 1.000000 .
H27 H 1.1449(5) 0.3527(5) 0.8730(5) 0.154(4) Uiso 1.000000 R
C28 C 1.0079(4) 0.3274(4) 0.7975(4) 0.104(2) Uani 1.000000 .
H28 H 1.0246(4) 0.3545(4) 0.7419(4) 0.125(3) Uiso 1.000000 R


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 Pd1 2.4982(5) . ?
Te1 C14 2.138(4) . ?
Te1 C15 2.129(4) . ?
Pd1 Cl1 2.2766(11) . ?
Pd1 Cl2 2.3035(11) . ?
Pd1 Cl2 2.4148(11) 3_766 ?
O1 C13 1.224(4) . ?
O2 C16 1.215(5) . ?
N1 C1 1.446(5) . ?
N1 C7 1.446(5) . ?
N1 C13 1.350(5) . ?
N2 C16 1.359(5) . ?
N2 C17 1.440(5) . ?
N2 C23 1.446(5) . ?
C1 C2 1.357(7) . ?
C1 C6 1.344(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.313(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(6) . ?
C7 C12 1.375(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.503(5) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C16 1.501(5) . ?
C17 C18 1.371(6) . ?
C17 C22 1.381(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.353(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.350(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(6) . ?
C23 C28 1.341(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.347(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Te1 Pd1 96.61(11) . . ?
C15 Te1 Pd1 104.69(10) . . ?
C15 Te1 C14 90.36(15) . . ?
Cl1 Pd1 Te1 83.36(3) . . ?
Cl2 Pd1 Te1 96.54(3) . . ?
Cl2 Pd1 Te1 175.61(3) 3_766 . ?
Cl2 Pd1 Cl1 92.81(4) 3_766 . ?
Cl2 Pd1 Cl1 176.11(5) . . ?
C7 N1 C1 117.1(3) . . ?
C13 N1 C1 124.9(3) . . ?
C13 N1 C7 117.9(3) . . ?
C17 N2 C16 122.9(3) . . ?
C23 N2 C16 119.8(4) . . ?
C23 N2 C17 117.3(3) . . ?
C2 C1 N1 119.9(5) . . ?
C6 C1 N1 119.5(5) . . ?
C6 C1 C2 120.6(5) . . ?
H2 C2 C1 120.8(3) . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H2 120.8(5) . . ?
H3 C3 C2 119.8(5) . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.8(6) . . ?
H4 C4 C3 120.2(6) . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4 120.2(7) . . ?
H5 C5 C4 119.6(7) . . ?
C6 C5 C4 120.7(11) . . ?
C6 C5 H5 119.6(6) . . ?
C5 C6 C1 120.3(8) . . ?
H6 C6 C1 119.8(4) . . ?
H6 C6 C5 119.8(6) . . ?
C8 C7 N1 119.8(4) . . ?
C12 C7 N1 119.9(4) . . ?
C12 C7 C8 120.3(4) . . ?
H8 C8 C7 120.0(3) . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0(4) . . ?
H9 C9 C8 120.0(4) . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0(4) . . ?
H10 C10 C9 119.7(4) . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7(4) . . ?
H11 C11 C10 119.8(4) . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8(4) . . ?
C11 C12 C7 118.7(5) . . ?
H12 C12 C7 120.7(3) . . ?
H12 C12 C11 120.7(4) . . ?
N1 C13 O1 122.1(4) . . ?
C14 C13 O1 120.2(4) . . ?
C14 C13 N1 117.7(4) . . ?
C13 C14 Te1 110.4(3) . . ?
H14a C14 Te1 109.58(11) . . ?
H14a C14 C13 109.6(2) . . ?
H14b C14 Te1 109.58(10) . . ?
H14b C14 C13 109.6(2) . . ?
H14b C14 H14a 108.1 . . ?
H15a C15 Te1 110.38(10) . . ?
H15b C15 Te1 110.38(11) . . ?
H15b C15 H15a 108.6 . . ?
C16 C15 Te1 106.7(3) . . ?
C16 C15 H15a 110.4(2) . . ?
C16 C15 H15b 110.4(2) . . ?
N2 C16 O2 123.7(4) . . ?
C15 C16 O2 119.7(4) . . ?
C15 C16 N2 116.5(4) . . ?
C18 C17 N2 119.2(4) . . ?
C22 C17 N2 120.3(4) . . ?
C22 C17 C18 120.5(5) . . ?
H18 C18 C17 120.4(3) . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.4(4) . . ?
H19 C19 C18 119.3(4) . . ?
C20 C19 C18 121.3(7) . . ?
C20 C19 H19 119.3(5) . . ?
H20 C20 C19 120.4(5) . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4(4) . . ?
H21 C21 C20 119.1(4) . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 H21 119.1(4) . . ?
C21 C22 C17 118.0(5) . . ?
H22 C22 C17 121.0(3) . . ?
H22 C22 C21 121.0(4) . . ?
C24 C23 N2 119.9(4) . . ?
C28 C23 N2 120.5(4) . . ?
C28 C23 C24 119.6(4) . . ?
H24 C24 C23 119.6(3) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6(3) . . ?
H25 C25 C24 120.3(3) . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25 120.3(3) . . ?
H26 C26 C25 120.2(3) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2(4) . . ?
H27 C27 C26 119.8(4) . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8(4) . . ?
C27 C28 C23 120.1(5) . . ?
H28 C28 C23 119.9(3) . . ?
H28 C28 C27 119.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C14 C13 O1 -50.7(3) . . . . ?
Te1 C14 C13 N1 131.0(3) . . . . ?
Te1 C15 C16 O2 16.8(3) . . . . ?
Te1 C15 C16 N2 -164.2(2) . . . . ?
O1 C13 N1 C1 178.3(4) . . . . ?
O1 C13 N1 C7 -0.7(5) . . . . ?
O2 C16 N2 C17 175.3(4) . . . . ?
O2 C16 N2 C23 -5.9(5) . . . . ?
N1 C1 C2 C3 -179.9(5) . . . . ?
N1 C1 C6 C5 179.6(6) . . . . ?
N1 C7 C8 C9 -179.4(5) . . . . ?
N1 C7 C12 C11 179.7(5) . . . . ?
N2 C17 C18 C19 -179.9(4) . . . . ?
N2 C17 C22 C21 -179.6(4) . . . . ?
N2 C23 C24 C25 -179.5(4) . . . . ?
N2 C23 C28 C27 178.5(7) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C1 C6 C5 C4 1.2(9) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C12 C11 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C9 C10 C11 C12 1.8(8) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C17 C22 C21 C20 -0.7(6) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C23 C28 C27 C26 1.2(8) . . . . ?
C24 C25 C26 C27 -0.8(7) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
