# 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 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1538105'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 Cl N O2 Pd Te'
_chemical_formula_sum            'C17 H18 Cl N O2 Pd Te'
_chemical_formula_weight         537.77

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'
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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_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, x, z+5/6'
'y, -x+y, z+1/6'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'

_cell_length_a                   12.3508(4)
_cell_length_b                   12.3508(4)
_cell_length_c                   22.9876(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3036.8(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9373
_cell_measurement_theta_min      2.548
_cell_measurement_theta_max      27.312

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.468
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 1.09
_diffrn_reflns_number            30034
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         30.535
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5987
_reflns_number_gt                4739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.995

_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.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0236P)²] 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_abs_structure_details 
;
 Flack x determined using 1869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5987
_refine_ls_number_parameters     209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.008
_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 0.09976(5) 0.44960(4) 0.08144(2) 0.01622(12) Uani 1 1 d . . . . .
Pd1 Pd -0.00284(6) 0.48866(5) -0.00341(3) 0.01383(13) Uani 1 1 d . . . . .
Cl1 Cl -0.19070(17) 0.32292(18) 0.03023(8) 0.0174(4) Uani 1 1 d . . . . .
O1 O -0.0921(5) 0.5187(5) -0.0706(2) 0.0194(13) Uani 1 1 d . . . . .
O2 O -0.0979(5) 0.6250(6) 0.2903(2) 0.0244(13) Uani 1 1 d . . . . .
N1 N 0.1644(5) 0.6305(6) -0.0280(3) 0.0137(13) Uani 1 1 d . . . . .
C1 C 0.0869(7) 0.7077(7) -0.1071(3) 0.0153(16) Uani 1 1 d . . . . .
C2 C -0.0420(7) 0.6169(7) -0.1051(3) 0.0146(16) Uani 1 1 d . . . . .
C3 C -0.1227(8) 0.6272(8) -0.1452(4) 0.0204(18) Uani 1 1 d . . . . .
H3 H -0.2091 0.5663 -0.1452 0.024 Uiso 1 1 calc R U . . .
C4 C -0.0769(8) 0.7260(8) -0.1850(4) 0.0221(18) Uani 1 1 d . . . . .
H4 H -0.1327 0.7323 -0.2114 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0497(8) 0.8151(8) -0.1862(4) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.0804 0.8826 -0.2131 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1296(8) 0.8047(8) -0.1484(4) 0.0217(18) Uani 1 1 d . . . . .
H6 H 0.2162 0.8646 -0.1500 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1792(7) 0.7052(7) -0.0703(3) 0.0149(16) Uani 1 1 d . . . . .
H7 H 0.2632 0.7674 -0.0782 0.018 Uiso 1 1 calc R U . . .
C8 C 0.2813(7) 0.6452(7) -0.0004(4) 0.0191(17) Uani 1 1 d . . . . .
H8 H 0.3513 0.7318 -0.0083 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2627(7) 0.6282(7) 0.0654(3) 0.0167(17) Uani 1 1 d . . . . .
H9A H 0.2513 0.6957 0.0821 0.020 Uiso 1 1 calc R U . . .
H9B H 0.3369 0.6316 0.0837 0.020 Uiso 1 1 calc R U . . .
C10 C 0.0314(7) 0.5083(8) 0.1512(4) 0.0185(18) Uani 1 1 d . . . . .
C11 C -0.0001(7) 0.4394(7) 0.2021(4) 0.0196(18) Uani 1 1 d . . . . .
H11 H 0.0088 0.3675 0.2047 0.024 Uiso 1 1 calc R U . . .
C12 C -0.0453(7) 0.4753(7) 0.2501(4) 0.0201(17) Uani 1 1 d . . . . .
H12 H -0.0669 0.4283 0.2852 0.024 Uiso 1 1 calc R U . . .
C13 C -0.0576(7) 0.5802(7) 0.2455(4) 0.0147(16) Uani 1 1 d . . . . .
C14 C -0.0298(7) 0.6489(8) 0.1950(4) 0.0200(18) Uani 1 1 d . . . . .
H14 H -0.0404 0.7199 0.1926 0.024 Uiso 1 1 calc R U . . .
C15 C 0.0142(7) 0.6125(8) 0.1475(4) 0.0199(18) Uani 1 1 d . . . . .
H15 H 0.0329 0.6584 0.1121 0.024 Uiso 1 1 calc R U . . .
C16 C -0.1214(9) 0.5631(9) 0.3454(4) 0.030(2) Uani 1 1 d . . . . .
H16A H -0.1494 0.6040 0.3733 0.045 Uiso 1 1 calc R U . . .
H16B H -0.1865 0.4753 0.3410 0.045 Uiso 1 1 calc R U . . .
H16C H -0.0445 0.5676 0.3597 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3141(8) 0.5525(8) -0.0272(3) 0.0193(18) Uani 1 1 d . . . . .
H17A H 0.2422 0.4678 -0.0241 0.029 Uiso 1 1 calc R U . . .
H17B H 0.3855 0.5568 -0.0065 0.029 Uiso 1 1 calc R U . . .
H17C H 0.3358 0.5734 -0.0683 0.029 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 C10 2.102(8) . ?
Te1 C9 2.147(7) . ?
Te1 Pd1 2.5008(9) . ?
Pd1 N1 2.009(6) . ?
Pd1 O1 2.037(6) . ?
Pd1 Cl1 2.3286(19) . ?
O1 C2 1.316(9) . ?
O2 C13 1.375(9) . ?
O2 C16 1.433(10) . ?
N1 C7 1.289(10) . ?
N1 C8 1.504(10) . ?
C1 C6 1.407(11) . ?
C1 C2 1.417(10) . ?
C1 C7 1.432(10) . ?
C2 C3 1.409(11) . ?
C3 C4 1.399(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C17 1.523(11) . ?
C8 C9 1.527(11) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.385(11) . ?
C10 C15 1.408(11) . ?
C11 C12 1.404(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(11) . ?
C14 C15 1.392(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C10 Te1 C9 96.2(3) . . ?
C10 Te1 Pd1 101.5(2) . . ?
C9 Te1 Pd1 88.4(2) . . ?
N1 Pd1 O1 92.4(2) . . ?
N1 Pd1 Cl1 176.47(19) . . ?
O1 Pd1 Cl1 91.13(16) . . ?
N1 Pd1 Te1 89.37(18) . . ?
O1 Pd1 Te1 177.84(16) . . ?
Cl1 Pd1 Te1 87.12(6) . . ?
C2 O1 Pd1 125.2(5) . . ?
C13 O2 C16 117.8(7) . . ?
C7 N1 C8 116.6(6) . . ?
C7 N1 Pd1 123.6(5) . . ?
C8 N1 Pd1 119.5(5) . . ?
C6 C1 C2 119.3(7) . . ?
C6 C1 C7 116.9(7) . . ?
C2 C1 C7 123.7(7) . . ?
O1 C2 C3 116.7(7) . . ?
O1 C2 C1 125.0(7) . . ?
C3 C2 C1 118.2(7) . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 121.8(8) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
N1 C7 C1 129.1(7) . . ?
N1 C7 H7 115.4 . . ?
C1 C7 H7 115.4 . . ?
N1 C8 C17 109.8(6) . . ?
N1 C8 C9 109.4(6) . . ?
C17 C8 C9 112.0(7) . . ?
N1 C8 H8 108.5 . . ?
C17 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C8 C9 Te1 108.1(5) . . ?
C8 C9 H9A 110.1 . . ?
Te1 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
Te1 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C11 C10 C15 119.2(7) . . ?
C11 C10 Te1 118.1(6) . . ?
C15 C10 Te1 122.6(6) . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.9(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
O2 C13 C14 114.4(7) . . ?
O2 C13 C12 123.4(8) . . ?
C14 C13 C12 122.2(8) . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C10 120.7(7) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C2 C3 -173.5(5) . . . . ?
Pd1 O1 C2 C1 10.5(11) . . . . ?
C6 C1 C2 O1 176.5(7) . . . . ?
C7 C1 C2 O1 -1.6(12) . . . . ?
C6 C1 C2 C3 0.5(11) . . . . ?
C7 C1 C2 C3 -177.6(7) . . . . ?
O1 C2 C3 C4 -177.7(7) . . . . ?
C1 C2 C3 C4 -1.4(11) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C3 C4 C5 C6 0.6(13) . . . . ?
C4 C5 C6 C1 -1.5(14) . . . . ?
C2 C1 C6 C5 0.9(13) . . . . ?
C7 C1 C6 C5 179.2(8) . . . . ?
C8 N1 C7 C1 175.2(7) . . . . ?
Pd1 N1 C7 C1 1.3(12) . . . . ?
C6 C1 C7 N1 176.8(8) . . . . ?
C2 C1 C7 N1 -5.0(13) . . . . ?
C7 N1 C8 C17 -95.8(8) . . . . ?
Pd1 N1 C8 C17 78.4(7) . . . . ?
C7 N1 C8 C9 140.9(7) . . . . ?
Pd1 N1 C8 C9 -44.9(7) . . . . ?
N1 C8 C9 Te1 55.7(7) . . . . ?
C17 C8 C9 Te1 -66.3(7) . . . . ?
C15 C10 C11 C12 -1.9(12) . . . . ?
Te1 C10 C11 C12 179.5(6) . . . . ?
C10 C11 C12 C13 0.1(11) . . . . ?
C16 O2 C13 C14 -176.3(7) . . . . ?
C16 O2 C13 C12 3.5(11) . . . . ?
C11 C12 C13 O2 -178.3(7) . . . . ?
C11 C12 C13 C14 1.5(12) . . . . ?
O2 C13 C14 C15 178.7(7) . . . . ?
C12 C13 C14 C15 -1.1(12) . . . . ?
C13 C14 C15 C10 -0.8(12) . . . . ?
C11 C10 C15 C14 2.3(12) . . . . ?
Te1 C10 C15 C14 -179.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9A O2 0.99 2.59 3.560(9) 166.8 2_664
C9 H9B Cl1 0.99 2.94 3.570(8) 122.1 3
C9 H9B O1 0.99 2.40 3.350(10) 160.2 3
C7 H7 Cl1 0.95 2.87 3.672(8) 142.8 2_664

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.155



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1538106'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H22 Cl N O2 Pd Te'
_chemical_formula_weight         613.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.836(3)
_cell_length_b                   16.505(3)
_cell_length_c                   20.607(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4705.8(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    17.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7587
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         4.690
_diffrn_reflns_theta_max         64.558
_diffrn_reflns_theta_full        64.558
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             7587
_reflns_number_gt                5295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.932

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0908P)²] 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_abs_structure_details 
;
 Flack x determined using 1672 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7587
_refine_ls_number_parameters     467
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1724
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.990
_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 0.65857(8) 0.77970(9) 0.35690(7) 0.0499(4) Uani 1 1 d . . . . .
Pd1 Pd 0.78488(10) 0.69043(11) 0.40562(8) 0.0481(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8090(4) 0.6334(4) 0.3055(3) 0.0625(15) Uani 1 1 d . . . . .
O1A O 0.8797(9) 0.6081(10) 0.4424(9) 0.059(4) Uani 1 1 d . . . . .
O2A O 0.8756(15) 1.0432(15) 0.1959(10) 0.094(7) Uani 1 1 d . . . . .
N1A N 0.7720(10) 0.7478(10) 0.4878(9) 0.044(4) Uani 1 1 d . . . . .
C1A C 0.8935(9) 0.5953(9) 0.5049(5) 0.046(5) Uani 1 1 d G . . . .
C2A C 0.9426(9) 0.5246(8) 0.5210(6) 0.056(6) Uani 1 1 d G . . . .
H2AA H 0.9600 0.4880 0.4888 0.067 Uiso 1 1 calc R U . . .
C3A C 0.9659(9) 0.5086(7) 0.5854(7) 0.067(7) Uani 1 1 d G . . . .
H3AA H 0.9987 0.4614 0.5962 0.080 Uiso 1 1 calc R U . . .
C4A C 0.9400(9) 0.5633(9) 0.6337(5) 0.051(5) Uani 1 1 d G . . . .
H4AA H 0.9555 0.5526 0.6767 0.061 Uiso 1 1 calc R U . . .
C5A C 0.8908(9) 0.6340(8) 0.6176(5) 0.051(6) Uani 1 1 d G . . . .
H5AA H 0.8735 0.6706 0.6498 0.062 Uiso 1 1 calc R U . . .
C6A C 0.8676(8) 0.6500(7) 0.5532(6) 0.042(5) Uani 1 1 d G . . . .
C7A C 0.8134(12) 0.7208(16) 0.5442(10) 0.048(5) Uani 1 1 d . . . . .
H7AA H 0.8044 0.7531 0.5806 0.058 Uiso 1 1 calc R U . . .
C8A C 0.7234(13) 0.8314(15) 0.4945(11) 0.053(6) Uani 1 1 d . . . . .
H8AA H 0.7005 0.8379 0.5392 0.064 Uiso 1 1 calc R U . . .
C9A C 0.7983(15) 0.8976(17) 0.4800(11) 0.059(7) Uani 1 1 d . . . . .
H9AA H 0.8531 0.8913 0.5089 0.071 Uiso 1 1 calc R U . . .
H9AB H 0.8213 0.8916 0.4358 0.071 Uiso 1 1 calc R U . . .
C10A C 0.7559(12) 0.9808(9) 0.4887(7) 0.055(6) Uani 1 1 d G . . . .
C11A C 0.7272(13) 1.0071(11) 0.5498(6) 0.070(7) Uani 1 1 d G . . . .
H11A H 0.7376 0.9744 0.5859 0.084 Uiso 1 1 calc R U . . .
C12A C 0.6830(14) 1.0822(12) 0.5569(8) 0.085(9) Uani 1 1 d G . . . .
H12A H 0.6638 1.0998 0.5978 0.102 Uiso 1 1 calc R U . . .
C13A C 0.6675(14) 1.1310(9) 0.5029(11) 0.103(11) Uani 1 1 d G . . . .
H13A H 0.6379 1.1812 0.5077 0.124 Uiso 1 1 calc R U . . .
C14A C 0.6962(14) 1.1047(10) 0.4418(9) 0.096(10) Uani 1 1 d G . . . .
H14A H 0.6858 1.1373 0.4057 0.115 Uiso 1 1 calc R U . . .
C15A C 0.7404(13) 1.0296(11) 0.4347(6) 0.066(7) Uani 1 1 d G . . . .
H15A H 0.7596 1.0120 0.3938 0.079 Uiso 1 1 calc R U . . .
C16A C 0.6362(13) 0.8330(14) 0.4485(10) 0.047(5) Uani 1 1 d . . . . .
H16A H 0.6171 0.8890 0.4420 0.056 Uiso 1 1 calc R U . . .
H16B H 0.5827 0.8055 0.4695 0.056 Uiso 1 1 calc R U . . .
C17A C 0.7390(8) 0.8709(8) 0.3079(7) 0.052(6) Uani 1 1 d G . . . .
C18A C 0.8383(8) 0.8650(9) 0.2987(8) 0.064(7) Uani 1 1 d G . . . .
H18A H 0.8726 0.8227 0.3175 0.077 Uiso 1 1 calc R U . . .
C19A C 0.8863(7) 0.9225(11) 0.2614(8) 0.068(8) Uani 1 1 d G . . . .
H19A H 0.9528 0.9186 0.2553 0.082 Uiso 1 1 calc R U . . .
C20A C 0.8351(10) 0.9858(10) 0.2333(7) 0.090(10) Uani 1 1 d G . . . .
C21A C 0.7358(10) 0.9917(8) 0.2424(7) 0.056(6) Uani 1 1 d G . . . .
H21A H 0.7015 1.0341 0.2236 0.068 Uiso 1 1 calc R U . . .
C22A C 0.6878(7) 0.9342(9) 0.2797(7) 0.049(5) Uani 1 1 d G . . . .
H22A H 0.6213 0.9382 0.2858 0.059 Uiso 1 1 calc R U . . .
C23A C 0.972(2) 1.028(3) 0.1726(18) 0.115(14) Uani 1 1 d . . . . .
H23A H 0.9854 1.0644 0.1372 0.172 Uiso 1 1 calc R U . . .
H23B H 0.9768 0.9734 0.1581 0.172 Uiso 1 1 calc R U . . .
H23C H 1.0171 1.0378 0.2070 0.172 Uiso 1 1 calc R U . . .
Te2 Te 0.63790(10) 0.49791(13) 0.33399(8) 0.0710(5) Uani 1 1 d . . . . .
Pd2 Pd 0.57307(11) 0.57787(13) 0.42776(9) 0.0593(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4581(4) 0.6325(5) 0.3580(4) 0.0779(19) Uani 1 1 d . . . . .
O1B O 0.5303(10) 0.6562(11) 0.4981(11) 0.072(5) Uani 1 1 d . . . . .
N1B N 0.6631(11) 0.5182(13) 0.4877(9) 0.059(5) Uani 1 1 d . . . . .
C1B C 0.5649(10) 0.6626(10) 0.5574(7) 0.059(7) Uani 1 1 d G . . . .
C2B C 0.5324(11) 0.7270(9) 0.5949(9) 0.085(9) Uani 1 1 d G . . . .
H2BA H 0.4908 0.7653 0.5771 0.102 Uiso 1 1 calc R U . . .
C3B C 0.5620(13) 0.7343(10) 0.6591(9) 0.085(9) Uani 1 1 d G . . . .
H3BA H 0.5402 0.7774 0.6842 0.102 Uiso 1 1 calc R U . . .
C4B C 0.6241(13) 0.6771(12) 0.6858(7) 0.086(9) Uani 1 1 d G . . . .
H4BA H 0.6439 0.6820 0.7287 0.104 Uiso 1 1 calc R U . . .
C5B C 0.6567(11) 0.6127(10) 0.6482(8) 0.082(9) Uani 1 1 d G . . . .
H5BA H 0.6982 0.5744 0.6661 0.099 Uiso 1 1 calc R U . . .
C6B C 0.6271(10) 0.6054(9) 0.5840(7) 0.056(6) Uani 1 1 d G . . . .
C7B C 0.6702(16) 0.5356(16) 0.5493(12) 0.057(6) Uani 1 1 d . . . . .
H7BA H 0.7066 0.5000 0.5743 0.069 Uiso 1 1 calc R U . . .
C8B C 0.7104(16) 0.4427(15) 0.4683(12) 0.058(6) Uani 1 1 d . . . . .
H8BA H 0.7657 0.4326 0.4970 0.069 Uiso 1 1 calc R U . . .
C9B C 0.638(2) 0.3737(19) 0.4751(13) 0.077(8) Uani 1 1 d . . . . .
H9BA H 0.5828 0.3849 0.4474 0.092 Uiso 1 1 calc R U . . .
H9BB H 0.6677 0.3241 0.4598 0.092 Uiso 1 1 calc R U . . .
C10B C 0.6024(15) 0.3608(13) 0.5441(7) 0.083(9) Uani 1 1 d G . . . .
C11B C 0.6569(15) 0.3194(14) 0.5900(10) 0.092(9) Uani 1 1 d G . . . .
H11B H 0.7175 0.2992 0.5791 0.111 Uiso 1 1 calc R U . . .
C12B C 0.621(2) 0.3083(15) 0.6524(9) 0.125(14) Uani 1 1 d G . . . .
H12B H 0.6574 0.2807 0.6831 0.150 Uiso 1 1 calc R U . . .
C13B C 0.530(2) 0.3386(18) 0.6688(8) 0.123(14) Uani 1 1 d G . . . .
H13B H 0.5063 0.3312 0.7105 0.147 Uiso 1 1 calc R U . . .
C14B C 0.4759(15) 0.3799(17) 0.6228(11) 0.121(13) Uani 1 1 d G U . . .
H14B H 0.4153 0.4002 0.6337 0.145 Uiso 1 1 calc R U . . .
C15B C 0.5119(14) 0.3910(13) 0.5604(10) 0.085(9) Uani 1 1 d G . . . .
H15B H 0.4754 0.4187 0.5297 0.102 Uiso 1 1 calc R U . . .
C16B C 0.7467(13) 0.4472(14) 0.3958(13) 0.055(6) Uani 1 1 d . . . . .
H16C H 0.7630 0.3932 0.3808 0.066 Uiso 1 1 calc R U . . .
H16D H 0.8046 0.4802 0.3936 0.066 Uiso 1 1 calc R U . . .
C17B C 0.5372(15) 0.4069(12) 0.3297(13) 0.054(8) Uani 0.616(17) 1 d DG U P A 1
C18B C 0.5674(12) 0.3375(13) 0.2972(11) 0.042(7) Uani 0.616(17) 1 d DG U P A 1
H18B H 0.6261 0.3373 0.2752 0.050 Uiso 0.616(17) 1 calc R U P A 1
C19B C 0.5098(14) 0.2685(12) 0.2975(11) 0.042(7) Uani 0.616(17) 1 d DG U P A 1
H19B H 0.5300 0.2221 0.2758 0.051 Uiso 0.616(17) 1 calc R U P A 1
C20B C 0.4220(14) 0.2689(12) 0.3304(13) 0.050(8) Uani 0.616(17) 1 d DG U P A 1
C21B C 0.3919(13) 0.3382(14) 0.3628(13) 0.061(9) Uani 0.616(17) 1 d DG U P A 1
H21B H 0.3332 0.3384 0.3848 0.073 Uiso 0.616(17) 1 calc R U P A 1
C22B C 0.4495(16) 0.4072(12) 0.3625(13) 0.056(8) Uani 0.616(17) 1 d DG U P A 1
H22B H 0.4293 0.4536 0.3842 0.067 Uiso 0.616(17) 1 calc R U P A 1
O2B O 0.362(2) 0.2079(19) 0.3347(15) 0.080(8) Uani 0.616(17) 1 d D U P A 1
C23B C 0.387(3) 0.133(3) 0.298(2) 0.072(11) Uani 0.616(17) 1 d D U P A 1
H23D H 0.3480 0.0890 0.3130 0.108 Uiso 0.616(17) 1 calc R U P A 1
H23E H 0.4539 0.1209 0.3042 0.108 Uiso 0.616(17) 1 calc R U P A 1
H23F H 0.3747 0.1419 0.2525 0.108 Uiso 0.616(17) 1 calc R U P A 1
C17D C 0.564(2) 0.3784(19) 0.326(2) 0.054(8) Uani 0.384(17) 1 d DG . P A 2
C18D C 0.470(2) 0.3723(18) 0.349(2) 0.042(7) Uani 0.384(17) 1 d DG . P A 2
H18C H 0.4399 0.4169 0.3682 0.050 Uiso 0.384(17) 1 calc R U P A 2
C19D C 0.4198(19) 0.299(2) 0.3438(19) 0.042(7) Uani 0.384(17) 1 d DG . P A 2
H19C H 0.3568 0.2954 0.3591 0.051 Uiso 0.384(17) 1 calc R U P A 2
C20D C 0.464(2) 0.2328(18) 0.315(2) 0.050(8) Uani 0.384(17) 1 d DG . P A 2
C21D C 0.558(2) 0.239(2) 0.292(2) 0.061(9) Uani 0.384(17) 1 d DG . P A 2
H21C H 0.5881 0.1942 0.2734 0.073 Uiso 0.384(17) 1 calc R U P A 2
C22D C 0.608(2) 0.312(2) 0.298(2) 0.056(8) Uani 0.384(17) 1 d DG . P A 2
H22C H 0.6712 0.3158 0.2825 0.067 Uiso 0.384(17) 1 calc R U P A 2
O2D O 0.426(3) 0.160(2) 0.311(3) 0.080(8) Uani 0.384(17) 1 d D . P A 2
C23D C 0.328(4) 0.148(4) 0.339(3) 0.072(11) Uani 0.384(17) 1 d D . P A 2
H23G H 0.3096 0.0926 0.3339 0.108 Uiso 0.384(17) 1 calc R U P A 2
H23H H 0.2829 0.1825 0.3173 0.108 Uiso 0.384(17) 1 calc R U P A 2
H23I H 0.3298 0.1615 0.3844 0.108 Uiso 0.384(17) 1 calc R U P A 2


_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 C16A 2.11(2) . ?
Te1 C17A 2.128(10) . ?
Te1 Pd1 2.497(2) . ?
Pd1 N1A 1.949(17) . ?
Pd1 O1A 2.035(15) . ?
Pd1 Cl1 2.293(6) . ?
O1A C1A 1.32(2) . ?
O2A C20A 1.34(2) . ?
O2A C23A 1.43(4) . ?
N1A C7A 1.37(3) . ?
N1A C8A 1.54(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.3900 . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.3900 . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.40(3) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.53(3) . ?
C8A C16A 1.54(3) . ?
C8A H8AA 0.9800 . ?
C9A C10A 1.50(3) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
Te2 C17B 2.051(15) . ?
Te2 C16B 2.14(2) . ?
Te2 C17D 2.23(2) . ?
Te2 Pd2 2.506(3) . ?
Pd2 N1B 2.01(2) . ?
Pd2 O1B 2.03(2) . ?
Pd2 Cl2 2.326(6) . ?
O1B C1B 1.32(2) . ?
N1B C7B 1.31(3) . ?
N1B C8B 1.46(3) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.3900 . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.3900 . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.3900 . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.48(3) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.52(4) . ?
C8B C16B 1.58(4) . ?
C8B H8BA 0.9800 . ?
C9B C10B 1.52(3) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9300 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B O2B 1.31(3) . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
O2B C23B 1.49(4) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C17D C18D 1.3900 . ?
C17D C22D 1.3900 . ?
C18D C19D 1.3900 . ?
C18D H18C 0.9300 . ?
C19D C20D 1.3900 . ?
C19D H19C 0.9300 . ?
C20D O2D 1.31(4) . ?
C20D C21D 1.3900 . ?
C21D C22D 1.3900 . ?
C21D H21C 0.9300 . ?
C22D H22C 0.9300 . ?
O2D C23D 1.48(5) . ?
C23D H23G 0.9600 . ?
C23D H23H 0.9600 . ?
C23D H23I 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
C16A Te1 C17A 101.9(7) . . ?
C16A Te1 Pd1 89.4(6) . . ?
C17A Te1 Pd1 104.0(3) . . ?
N1A Pd1 O1A 93.4(7) . . ?
N1A Pd1 Cl1 174.4(5) . . ?
O1A Pd1 Cl1 88.2(5) . . ?
N1A Pd1 Te1 89.9(5) . . ?
O1A Pd1 Te1 174.3(5) . . ?
Cl1 Pd1 Te1 88.98(17) . . ?
C1A O1A Pd1 124.4(11) . . ?
C20A O2A C23A 117(3) . . ?
C7A N1A C8A 113.5(17) . . ?
C7A N1A Pd1 122.7(14) . . ?
C8A N1A Pd1 123.6(13) . . ?
O1A C1A C2A 116.1(11) . . ?
O1A C1A C6A 123.8(11) . . ?
C2A C1A C6A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2AA 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C7A 114.1(12) . . ?
C1A C6A C7A 125.8(12) . . ?
N1A C7A C6A 127.5(19) . . ?
N1A C7A H7AA 116.3 . . ?
C6A C7A H7AA 116.3 . . ?
C9A C8A C16A 113.4(19) . . ?
C9A C8A N1A 109.0(16) . . ?
C16A C8A N1A 107.6(18) . . ?
C9A C8A H8AA 108.9 . . ?
C16A C8A H8AA 108.9 . . ?
N1A C8A H8AA 108.9 . . ?
C10A C9A C8A 111.4(18) . . ?
C10A C9A H9AA 109.4 . . ?
C8A C9A H9AA 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
C8A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A C9A 120.2(13) . . ?
C15A C10A C9A 119.7(13) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
C8A C16A Te1 115.5(14) . . ?
C8A C16A H16A 108.4 . . ?
Te1 C16A H16A 108.4 . . ?
C8A C16A H16B 108.4 . . ?
Te1 C16A H16B 108.4 . . ?
H16A C16A H16B 107.5 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A Te1 122.2(7) . . ?
C22A C17A Te1 117.6(7) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
O2A C20A C19A 123.8(15) . . ?
O2A C20A C21A 116.2(15) . . ?
C19A C20A C21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
O2A C23A H23A 109.5 . . ?
O2A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O2A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C17B Te2 C16B 102.5(10) . . ?
C16B Te2 C17D 91.1(13) . . ?
C17B Te2 Pd2 100.2(7) . . ?
C16B Te2 Pd2 89.9(7) . . ?
C17D Te2 Pd2 110.9(11) . . ?
N1B Pd2 O1B 93.1(8) . . ?
N1B Pd2 Cl2 173.1(6) . . ?
O1B Pd2 Cl2 89.7(6) . . ?
N1B Pd2 Te2 89.7(5) . . ?
O1B Pd2 Te2 171.9(5) . . ?
Cl2 Pd2 Te2 88.4(2) . . ?
C1B O1B Pd2 127.4(13) . . ?
C7B N1B C8B 115(2) . . ?
C7B N1B Pd2 122.5(17) . . ?
C8B N1B Pd2 121.8(15) . . ?
O1B C1B C2B 117.4(13) . . ?
O1B C1B C6B 122.5(14) . . ?
C2B C1B C6B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C1B C2B H2BA 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C7B 114.1(14) . . ?
C1B C6B C7B 125.9(14) . . ?
N1B C7B C6B 128(2) . . ?
N1B C7B H7BA 116.2 . . ?
C6B C7B H7BA 116.2 . . ?
N1B C8B C9B 108.4(19) . . ?
N1B C8B C16B 111.1(19) . . ?
C9B C8B C16B 109(2) . . ?
N1B C8B H8BA 109.3 . . ?
C9B C8B H8BA 109.3 . . ?
C16B C8B H8BA 109.3 . . ?
C10B C9B C8B 114(2) . . ?
C10B C9B H9BA 108.8 . . ?
C8B C9B H9BA 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
C8B C9B H9BB 108.8 . . ?
H9BA C9B H9BB 107.7 . . ?
C11B C10B C15B 120.0 . . ?
C11B C10B C9B 122.1(18) . . ?
C15B C10B C9B 117.9(18) . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C10B C15B H15B 120.0 . . ?
C8B C16B Te2 111.0(12) . . ?
C8B C16B H16C 109.4 . . ?
Te2 C16B H16C 109.4 . . ?
C8B C16B H16D 109.4 . . ?
Te2 C16B H16D 109.4 . . ?
H16C C16B H16D 108.0 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B Te2 114.8(11) . . ?
C22B C17B Te2 124.7(11) . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
O2B C20B C19B 126.0(17) . . ?
O2B C20B C21B 114.0(17) . . ?
C19B C20B C21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C20B O2B C23B 117(3) . . ?
O2B C23B H23D 109.5 . . ?
O2B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O2B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C18D C17D C22D 120.0 . . ?
C18D C17D Te2 118.1(18) . . ?
C22D C17D Te2 121.8(18) . . ?
C19D C18D C17D 120.0 . . ?
C19D C18D H18C 120.0 . . ?
C17D C18D H18C 120.0 . . ?
C18D C19D C20D 120.0 . . ?
C18D C19D H19C 120.0 . . ?
C20D C19D H19C 120.0 . . ?
O2D C20D C21D 115(2) . . ?
O2D C20D C19D 125(2) . . ?
C21D C20D C19D 120.0 . . ?
C22D C21D C20D 120.0 . . ?
C22D C21D H21C 120.0 . . ?
C20D C21D H21C 120.0 . . ?
C21D C22D C17D 120.0 . . ?
C21D C22D H22C 120.0 . . ?
C17D C22D H22C 120.0 . . ?
C20D O2D C23D 118(4) . . ?
O2D C23D H23G 109.5 . . ?
O2D C23D H23H 109.5 . . ?
H23G C23D H23H 109.5 . . ?
O2D C23D H23I 109.5 . . ?
H23G C23D H23I 109.5 . . ?
H23H C23D H23I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1A C1A C2A 165.0(9) . . . . ?
Pd1 O1A C1A C6A -19.3(18) . . . . ?
O1A C1A C2A C3A 175.9(13) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C7A 176.5(13) . . . . ?
O1A C1A C6A C5A -175.6(14) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
O1A C1A C6A C7A 8.4(17) . . . . ?
C2A C1A C6A C7A -176.1(14) . . . . ?
C8A N1A C7A C6A -175.9(16) . . . . ?
Pd1 N1A C7A C6A -2(3) . . . . ?
C5A C6A C7A N1A -173.0(16) . . . . ?
C1A C6A C7A N1A 3(2) . . . . ?
C7A N1A C8A C9A 89(2) . . . . ?
Pd1 N1A C8A C9A -85.2(18) . . . . ?
C7A N1A C8A C16A -147.6(17) . . . . ?
Pd1 N1A C8A C16A 38(2) . . . . ?
C16A C8A C9A C10A 63(2) . . . . ?
N1A C8A C9A C10A -177.6(16) . . . . ?
C8A C9A C10A C11A 66(2) . . . . ?
C8A C9A C10A C15A -110.5(17) . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C12A -176.3(17) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
C9A C10A C15A C14A 176.3(17) . . . . ?
C9A C8A C16A Te1 80(2) . . . . ?
N1A C8A C16A Te1 -41(2) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
Te1 C17A C18A C19A 174.3(11) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C23A O2A C20A C19A 14(3) . . . . ?
C23A O2A C20A C21A -165(2) . . . . ?
C18A C19A C20A O2A -179.0(19) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
O2A C20A C21A C22A 179.1(17) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
Te1 C17A C22A C21A -174.5(11) . . . . ?
Pd2 O1B C1B C2B 172.6(10) . . . . ?
Pd2 O1B C1B C6B -11(2) . . . . ?
O1B C1B C2B C3B 176.2(16) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C7B 177.9(15) . . . . ?
O1B C1B C6B C5B -176.0(16) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
O1B C1B C6B C7B 6.4(19) . . . . ?
C2B C1B C6B C7B -177.6(17) . . . . ?
C8B N1B C7B C6B -177.3(19) . . . . ?
Pd2 N1B C7B C6B -9(3) . . . . ?
C5B C6B C7B N1B -173.0(19) . . . . ?
C1B C6B C7B N1B 5(3) . . . . ?
C7B N1B C8B C9B 89(2) . . . . ?
Pd2 N1B C8B C9B -79(2) . . . . ?
C7B N1B C8B C16B -150.3(19) . . . . ?
Pd2 N1B C8B C16B 41(2) . . . . ?
N1B C8B C9B C10B -62(3) . . . . ?
C16B C8B C9B C10B 177(2) . . . . ?
C8B C9B C10B C11B -79(3) . . . . ?
C8B C9B C10B C15B 101(2) . . . . ?
C15B C10B C11B C12B 0.0 . . . . ?
C9B C10B C11B C12B -179(2) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C10B 0.0 . . . . ?
C11B C10B C15B C14B 0.0 . . . . ?
C9B C10B C15B C14B 179(2) . . . . ?
N1B C8B C16B Te2 -45(2) . . . . ?
C9B C8B C16B Te2 75(2) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
Te2 C17B C18B C19B 172.6(18) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B O2B -180(3) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
O2B C20B C21B C22B 180(3) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
Te2 C17B C22B C21B -172(2) . . . . ?
C19B C20B O2B C23B -4(4) . . . . ?
C21B C20B O2B C23B 177(3) . . . . ?
C22D C17D C18D C19D 0.0 . . . . ?
Te2 C17D C18D C19D 178(3) . . . . ?
C17D C18D C19D C20D 0.0 . . . . ?
C18D C19D C20D O2D 176(5) . . . . ?
C18D C19D C20D C21D 0.0 . . . . ?
O2D C20D C21D C22D -177(5) . . . . ?
C19D C20D C21D C22D 0.0 . . . . ?
C20D C21D C22D C17D 0.0 . . . . ?
C18D C17D C22D C21D 0.0 . . . . ?
Te2 C17D C22D C21D -178(3) . . . . ?
C21D C20D O2D C23D 175(5) . . . . ?
C19D C20D O2D C23D -1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9A H9AA O1B 0.97 2.58 3.36(3) 137.9 4_566
C16A H16B O1B 0.97 2.64 3.42(3) 138.4 .
C23A H23A O1A 0.96 2.59 3.40(3) 142.9 3_755
C23A H23C Cl1 0.96 2.89 3.52(3) 124.5 3_755
C2B H2BA O1A 0.93 2.62 3.53(2) 164.4 4_466
C16B H16D O1A 0.97 2.56 3.37(3) 141.3 .
C23B H23F Cl1 0.96 2.81 3.44(5) 124.3 3_645
C21D H21C Cl2 0.93 2.96 3.57(4) 124.2 3_645
C23D H23H Cl1 0.96 2.94 3.54(7) 121.6 3_645

_refine_diff_density_max         2.685
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.289

