# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_Pd_HA_Lt_Mo
_database_code_depnum_ccdc_archive 'CCDC 1994615'
loop_
_audit_author_name
_audit_author_address
'Puneet Sood'
;IIT Mandi
India
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2020-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '4(C16 H16 Cl N O Pd Te)'
_chemical_formula_sum            'C16 H16 Cl N O Pd Te'
_chemical_formula_weight         507.75
_chemical_oxdiff_formula         'c h n o'
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 0.215599998832
'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 -9.55739974976
'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 0.0030380000826
'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 0.250800013542
'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 -11.5290002823
'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 5.26593017578
'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 4.35200023651
'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 (x-z,y,z)'
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                   16.7218(2)
_cell_length_b                   19.2440(3)
_cell_length_c                   20.2510(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.6590(10)
_cell_angle_gamma                90
_cell_volume                     6424.28(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    11703
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0940
_cell_measurement_theta_min      2.0240
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.0999
_exptl_crystal_description       Orange
_exptl_crystal_F_000             3872
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21641
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.73
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9896
_diffrn_measured_fraction_theta_max 0.8722
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  56.00   1.00   14.06    --   26.84 -99.00-120.00   76
  2  ω     -5.00  92.00   1.00   14.06    --   26.84  57.00  30.00   97
  3  ω    -20.00  28.00   1.00   14.06    --   26.84 -99.00-180.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038691000
_diffrn_orient_matrix_UB_12      0.0283248000
_diffrn_orient_matrix_UB_13      -0.0227497000
_diffrn_orient_matrix_UB_21      0.0180031000
_diffrn_orient_matrix_UB_22      -0.0202357000
_diffrn_orient_matrix_UB_23      -0.0228404000
_diffrn_orient_matrix_UB_31      -0.0388942000
_diffrn_orient_matrix_UB_32      -0.0121623000
_diffrn_orient_matrix_UB_33      -0.0148816000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -15
_reflns_number_gt                11578
_reflns_number_total             15978
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.1093
_refine_diff_density_min         -0.9230
_refine_diff_density_rms         0.1935
_refine_ls_d_res_high            0.7493
_refine_ls_d_res_low             11.7781
_refine_ls_goodness_of_fit_ref   1.0431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    112
_refine_ls_number_parameters     761
_refine_ls_number_reflns         13938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.0431
_refine_ls_shift/su_max          0.0057
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+4.7752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0841
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C55(H55a,H55b), C2(H2a,H2b), C3(H3a,H3b), C65(H65a,H65b), C33(H33a,H33b),
 C66(H66a,H66b), C34(H34a,H34b), C54(H54a,H54b)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C47(H47), C27(H27), C82(H82), C50(H50), C48(H48), C10(H10),
 C29(H29), C36(H36), C40(H40), C73(H73), C78(H78), C7(H7), C49(H49), C8(H8),
 C57(H57), C28(H28), C81(H81), C9(H9), C61(H61), C80(H80), C60(H60), C19(H19),
 C39(H39), C15(H15), C79(H79), C70(H70), C37(H37), C59(H59), C72(H72), C18(H18),
  C71(H71), C38(H38), C17(H17), C58(H58), C16(H16)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C63(H63a,H63b,H63c), C84(H84a,H84b,H84c), C42(H42a,H42b,
 H42c)
;
_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 0.447866(18) 0.347818(15) 0.202089(14) 0.01956(7) Uani 1.000000 .
Te22 Te 0.399253(19) 0.503298(16) 0.378663(15) 0.02276(8) Uani 1.000000 .
Te43 Te 0.023482(18) 0.396887(16) 0.245262(15) 0.02139(7) Uani 1.000000 .
Te64 Te 0.808311(19) 0.497532(16) 0.353664(16) 0.02346(8) Uani 1.000000 .
Pd13 Pd 0.49430(2) 0.471481(17) 0.210195(16) 0.01622(8) Uani 1.000000 .
Pd23 Pd 0.32296(2) 0.504273(17) 0.260814(17) 0.01644(8) Uani 1.000000 .
Pd44 Pd -0.10630(2) 0.451862(17) 0.189100(17) 0.01693(8) Uani 1.000000 .
Pd76 Pd 0.92221(2) 0.565663(19) 0.317638(17) 0.01933(8) Uani 1.000000 .
Cl41 Cl 0.28512(7) 0.39082(6) 0.27845(6) 0.0231(2) Uani 1.000000 .
Cl20 Cl 0.56627(7) 0.44301(6) 0.31525(6) 0.0252(2) Uani 1.000000 .
Cl62 Cl -0.17574(7) 0.36872(6) 0.23796(6) 0.0290(3) Uani 1.000000 .
Cl83 Cl 1.01118(8) 0.49149(7) 0.38261(7) 0.0342(3) Uani 1.000000 .
O12 O 0.54010(18) 0.56797(16) 0.22179(16) 0.0219(7) Uani 1.000000 .
O24 O 0.25691(18) 0.49891(15) 0.16893(15) 0.0194(7) Uani 1.000000 .
O45 O -0.21399(18) 0.48626(16) 0.14175(16) 0.0203(7) Uani 1.000000 .
O75 O 1.01878(18) 0.61584(17) 0.29199(16) 0.0237(7) Uani 1.000000 .
N4 N 0.4362(2) 0.49060(18) 0.11639(18) 0.0168(8) Uani 1.000000 .
N67 N 0.8430(2) 0.6323(2) 0.26431(18) 0.0201(8) Uani 1.000000 .
N32 N 0.3504(2) 0.60553(18) 0.24970(18) 0.0175(8) Uani 1.000000 .
N53 N -0.0426(2) 0.51897(18) 0.14051(18) 0.0170(8) Uani 1.000000 .
C11 C 0.5219(3) 0.6196(2) 0.1801(2) 0.0188(9) Uani 1.000000 .
C46 C -0.2237(3) 0.5471(2) 0.1121(2) 0.0173(9) Uani 1.000000 .
C52 C -0.0768(3) 0.5621(2) 0.0941(2) 0.0160(9) Uani 1.000000 .
C26 C 0.2048(3) 0.5300(3) 0.0602(2) 0.0210(10) Uani 1.000000 .
H26 H 0.1885(3) 0.4841(3) 0.0522(2) 0.0252(12) Uiso 1.000000 R
C5 C 0.4409(3) 0.5495(2) 0.0840(2) 0.0195(10) Uani 1.000000 .
C47 C -0.3027(3) 0.5762(2) 0.1035(2) 0.0220(10) Uani 1.000000 .
H47 H -0.3438(3) 0.5521(2) 0.1194(2) 0.0265(12) Uiso 1.000000 R
C55 C 0.0850(3) 0.4855(2) 0.2165(2) 0.0213(10) Uani 1.000000 .
H55a H 0.0827(3) 0.5229(2) 0.2483(2) 0.0255(12) Uiso 1.000000 R
H55b H 0.1415(3) 0.4743(2) 0.2164(2) 0.0255(12) Uiso 1.000000 R
C25 C 0.2471(3) 0.5485(2) 0.1246(2) 0.0193(9) Uani 1.000000 .
C77 C 0.7763(3) 0.5592(2) 0.4329(2) 0.0220(10) Uani 1.000000 .
C51 C -0.1617(3) 0.5841(2) 0.0869(2) 0.0168(9) Uani 1.000000 .
C2 C 0.3610(3) 0.3777(2) 0.1183(2) 0.0196(9) Uani 1.000000 .
H2a H 0.3445(3) 0.3372(2) 0.0908(2) 0.0235(11) Uiso 1.000000 R
H2b H 0.3133(3) 0.3962(2) 0.1336(2) 0.0235(11) Uiso 1.000000 R
C35 C 0.3157(3) 0.5591(2) 0.4279(2) 0.0250(11) Uani 1.000000 .
C3 C 0.3951(3) 0.4322(2) 0.0765(2) 0.0188(9) Uani 1.000000 .
H3a H 0.3512(3) 0.4507(2) 0.0437(2) 0.0226(11) Uiso 1.000000 R
H3b H 0.4335(3) 0.4101(2) 0.0522(2) 0.0226(11) Uiso 1.000000 R
C6 C 0.4755(3) 0.6148(2) 0.1143(2) 0.0194(9) Uani 1.000000 .
C30 C 0.2729(2) 0.6187(2) 0.1354(2) 0.0175(9) Uani 1.000000 .
C65 C 0.7306(3) 0.5500(3) 0.2761(2) 0.0256(11) Uani 1.000000 .
H65a H 0.7325(3) 0.5272(3) 0.2337(2) 0.0308(13) Uiso 1.000000 R
H65b H 0.6753(3) 0.5479(3) 0.2846(2) 0.0308(13) Uiso 1.000000 R
C31 C 0.3193(3) 0.6448(2) 0.1995(2) 0.0193(9) Uani 1.000000 .
C21 C 0.4104(3) 0.5515(2) 0.0086(2) 0.0198(10) Uani 1.000000 .
H21a H 0.4199(16) 0.5073(5) -0.0107(3) 0.0298(14) Uiso 1.000000 GR
H21b H 0.3533(4) 0.5614(15) 0.0004(2) 0.0298(14) Uiso 1.000000 GR
H21c H 0.4388(13) 0.5871(11) -0.0114(3) 0.0298(14) Uiso 1.000000 GR
C33 C 0.3987(3) 0.6414(2) 0.3092(2) 0.0228(10) Uani 1.000000 .
H33a H 0.4278(3) 0.6801(2) 0.2937(2) 0.0274(12) Uiso 1.000000 R
H33b H 0.3617(3) 0.6603(2) 0.3368(2) 0.0274(12) Uiso 1.000000 R
C66 C 0.7563(3) 0.6249(3) 0.2724(2) 0.0239(10) Uani 1.000000 .
H66a H 0.7481(3) 0.6487(3) 0.3130(2) 0.0287(12) Uiso 1.000000 R
H66b H 0.7222(3) 0.6471(3) 0.2349(2) 0.0287(12) Uiso 1.000000 R
C74 C 1.0148(3) 0.6603(2) 0.2434(2) 0.0213(10) Uani 1.000000 .
C27 C 0.1871(3) 0.5779(3) 0.0091(2) 0.0240(10) Uani 1.000000 .
H27 H 0.1577(3) 0.5646(3) -0.0321(2) 0.0288(13) Uiso 1.000000 R
C56 C 0.0419(3) 0.3367(2) 0.1602(2) 0.0228(10) Uani 1.000000 .
C34 C 0.4584(3) 0.5947(2) 0.3516(2) 0.0248(10) Uani 1.000000 .
H34a H 0.4830(3) 0.6192(2) 0.3917(2) 0.0298(13) Uiso 1.000000 R
H34b H 0.5011(3) 0.5818(2) 0.3269(2) 0.0298(13) Uiso 1.000000 R
C82 C 0.8325(3) 0.5686(3) 0.4914(2) 0.0254(11) Uani 1.000000 .
H82 H 0.8851(3) 0.5516(3) 0.4942(2) 0.0305(13) Uiso 1.000000 R
C54 C 0.0456(3) 0.5083(2) 0.1476(2) 0.0210(10) Uani 1.000000 .
H54a H 0.0560(3) 0.4735(2) 0.1154(2) 0.0251(12) Uiso 1.000000 R
H54b H 0.0706(3) 0.5514(2) 0.1367(2) 0.0251(12) Uiso 1.000000 R
C50 C -0.1833(3) 0.6483(2) 0.0546(2) 0.0203(10) Uani 1.000000 .
H50 H -0.1438(3) 0.6729(2) 0.0371(2) 0.0244(11) Uiso 1.000000 R
C63 C -0.0267(3) 0.5928(2) 0.0458(2) 0.0235(10) Uani 1.000000 .
H63a H 0.0023(15) 0.6326(10) 0.0659(6) 0.0352(15) Uiso 1.000000 GR
H63b H 0.0112(13) 0.5586(6) 0.0354(12) 0.0352(15) Uiso 1.000000 GR
H63c H -0.0618(3) 0.6066(15) 0.0054(6) 0.0352(15) Uiso 1.000000 GR
C68 C 0.8632(3) 0.6870(2) 0.2338(2) 0.0214(10) Uani 1.000000 .
C69 C 0.9434(3) 0.6974(2) 0.2149(2) 0.0192(9) Uani 1.000000 .
C14 C 0.5335(3) 0.3087(2) 0.1449(2) 0.0236(10) Uani 1.000000 .
C48 C -0.3200(3) 0.6386(2) 0.0724(2) 0.0228(10) Uani 1.000000 .
H48 H -0.3724(3) 0.6564(2) 0.0676(2) 0.0273(12) Uiso 1.000000 R
C10 C 0.5541(3) 0.6852(2) 0.2023(2) 0.0236(10) Uani 1.000000 .
H10 H 0.5843(3) 0.6889(2) 0.2451(2) 0.0283(12) Uiso 1.000000 R
C29 C 0.2559(3) 0.6648(2) 0.0809(2) 0.0229(10) Uani 1.000000 .
H29 H 0.2744(3) 0.7103(2) 0.0869(2) 0.0275(12) Uiso 1.000000 R
C36 C 0.3413(3) 0.5802(3) 0.4938(2) 0.0306(12) Uani 1.000000 .
H36 H 0.3934(3) 0.5697(3) 0.5156(2) 0.0367(14) Uiso 1.000000 R
C40 C 0.2377(3) 0.5738(3) 0.3965(3) 0.0328(12) Uani 1.000000 .
H40 H 0.2207(3) 0.5594(3) 0.3526(3) 0.0394(14) Uiso 1.000000 R
C73 C 1.0873(3) 0.6750(3) 0.2191(3) 0.0301(12) Uani 1.000000 .
H73 H 1.1345(3) 0.6519(3) 0.2379(3) 0.0361(14) Uiso 1.000000 R
C78 C 0.6976(3) 0.5838(3) 0.4294(2) 0.0291(11) Uani 1.000000 .
H78 H 0.6596(3) 0.5774(3) 0.3907(2) 0.0350(14) Uiso 1.000000 R
C7 C 0.4621(3) 0.6768(2) 0.0772(2) 0.0240(10) Uani 1.000000 .
H7 H 0.4301(3) 0.6749(2) 0.0349(2) 0.0288(12) Uiso 1.000000 R
C84 C 0.8019(3) 0.7451(2) 0.2154(2) 0.0244(10) Uani 1.000000 .
H84a H 0.7689(12) 0.7350(8) 0.1729(7) 0.0366(16) Uiso 1.000000 GR
H84b H 0.7680(12) 0.7487(10) 0.2491(8) 0.0366(16) Uiso 1.000000 GR
H84c H 0.8299(3) 0.7882(4) 0.2125(15) 0.0366(16) Uiso 1.000000 GR
C49 C -0.2599(3) 0.6758(2) 0.0479(2) 0.0228(10) Uani 1.000000 .
H49 H -0.2715(3) 0.7187(2) 0.0274(2) 0.0273(12) Uiso 1.000000 R
C42 C 0.3283(3) 0.7227(2) 0.2055(2) 0.0258(11) Uani 1.000000 .
H42a H 0.329(2) 0.7363(3) 0.2512(4) 0.0387(16) Uiso 1.000000 GR
H42b H 0.3781(10) 0.7367(3) 0.1917(16) 0.0387(16) Uiso 1.000000 GR
H42c H 0.2835(11) 0.7447(2) 0.1774(13) 0.0387(16) Uiso 1.000000 GR
C8 C 0.4937(3) 0.7396(2) 0.0999(3) 0.0273(11) Uani 1.000000 .
H8 H 0.4828(3) 0.7791(2) 0.0735(3) 0.0328(13) Uiso 1.000000 R
C57 C -0.0231(3) 0.3054(2) 0.1201(3) 0.0298(12) Uani 1.000000 .
H57 H -0.0753(3) 0.3112(2) 0.1294(3) 0.0357(14) Uiso 1.000000 R
C28 C 0.2135(3) 0.6463(3) 0.0196(2) 0.0258(11) Uani 1.000000 .
H28 H 0.2026(3) 0.6789(3) -0.0146(2) 0.0309(13) Uiso 1.000000 R
C81 C 0.8098(3) 0.6030(3) 0.5449(3) 0.0340(12) Uani 1.000000 .
H81 H 0.8476(3) 0.6096(3) 0.5837(3) 0.0409(15) Uiso 1.000000 R
C9 C 0.5423(3) 0.7439(2) 0.1627(3) 0.0291(12) Uani 1.000000 .
H9 H 0.5664(3) 0.7858(2) 0.1778(3) 0.0349(14) Uiso 1.000000 R
C61 C 0.1199(3) 0.3275(2) 0.1470(2) 0.0263(11) Uani 1.000000 .
H61 H 0.1636(3) 0.3490(2) 0.1738(2) 0.0316(13) Uiso 1.000000 R
C80 C 0.7318(3) 0.6280(3) 0.5418(3) 0.0328(12) Uani 1.000000 .
H80 H 0.7170(3) 0.6513(3) 0.5781(3) 0.0393(15) Uiso 1.000000 R
C60 C 0.1323(3) 0.2858(2) 0.0935(2) 0.0287(11) Uani 1.000000 .
H60 H 0.1845(3) 0.2792(2) 0.0846(2) 0.0344(14) Uiso 1.000000 R
C19 C 0.6078(3) 0.3399(3) 0.1450(2) 0.0282(11) Uani 1.000000 .
H19 H 0.6204(3) 0.3814(3) 0.1678(2) 0.0339(13) Uiso 1.000000 R
C39 C 0.1847(4) 0.6096(3) 0.4295(3) 0.0394(14) Uani 1.000000 .
H39 H 0.1322(4) 0.6192(3) 0.4082(3) 0.0473(16) Uiso 1.000000 R
C15 C 0.5152(3) 0.2461(2) 0.1108(2) 0.0294(11) Uani 1.000000 .
H15 H 0.4652(3) 0.2249(2) 0.1104(2) 0.0353(14) Uiso 1.000000 R
C79 C 0.6765(3) 0.6181(3) 0.4844(3) 0.0345(12) Uani 1.000000 .
H79 H 0.6238(3) 0.6346(3) 0.4822(3) 0.0414(15) Uiso 1.000000 R
C70 C 0.9503(3) 0.7459(2) 0.1636(2) 0.0258(11) Uani 1.000000 .
H70 H 0.9046(3) 0.7711(2) 0.1449(2) 0.0310(13) Uiso 1.000000 R
C37 C 0.2888(4) 0.6165(3) 0.5263(3) 0.0395(14) Uani 1.000000 .
H37 H 0.3060(4) 0.6315(3) 0.5700(3) 0.0474(17) Uiso 1.000000 R
C59 C 0.0674(3) 0.2545(2) 0.0538(3) 0.0327(12) Uani 1.000000 .
H59 H 0.0761(3) 0.2259(2) 0.0187(3) 0.0393(15) Uiso 1.000000 R
C72 C 1.0910(3) 0.7217(3) 0.1690(3) 0.0331(12) Uani 1.000000 .
H72 H 1.1398(3) 0.7296(3) 0.1542(3) 0.0397(15) Uiso 1.000000 R
C18 C 0.6642(3) 0.3087(3) 0.1107(2) 0.0338(13) Uani 1.000000 .
H18 H 0.7142(3) 0.3298(3) 0.1102(2) 0.0406(15) Uiso 1.000000 R
C71 C 1.0216(3) 0.7573(3) 0.1403(3) 0.0324(12) Uani 1.000000 .
H71 H 1.0235(3) 0.7885(3) 0.1055(3) 0.0388(15) Uiso 1.000000 R
C38 C 0.2109(4) 0.6310(3) 0.4948(3) 0.0383(14) Uani 1.000000 .
H38 H 0.1758(4) 0.6552(3) 0.5175(3) 0.0460(16) Uiso 1.000000 R
C17 C 0.6459(4) 0.2472(3) 0.0778(3) 0.0371(14) Uani 1.000000 .
H17 H 0.6838(4) 0.2264(3) 0.0554(3) 0.0446(16) Uiso 1.000000 R
C58 C -0.0100(4) 0.2651(3) 0.0657(3) 0.0381(14) Uani 1.000000 .
H58 H -0.0538(4) 0.2454(3) 0.0375(3) 0.0457(16) Uiso 1.000000 R
C16 C 0.5725(4) 0.2159(3) 0.0775(3) 0.0377(14) Uani 1.000000 .
H16 H 0.5608(4) 0.1741(3) 0.0548(3) 0.0453(16) 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 Pd13 2.5001(4) . ?
Te1 C2 2.120(4) . ?
Te1 C14 2.124(5) . ?
Te22 Pd23 2.5103(4) . ?
Te22 C35 2.137(5) . ?
Te22 C34 2.134(5) . ?
Te43 Pd44 2.5088(4) . ?
Te43 C55 2.122(4) . ?
Te43 C56 2.141(5) . ?
Te64 Pd76 2.5189(5) . ?
Te64 C77 2.135(5) . ?
Te64 C65 2.118(5) . ?
Pd13 Pd23 3.2625(5) . ?
Pd13 Cl20 2.3271(11) . ?
Pd13 O12 2.007(3) . ?
Pd13 N4 2.017(4) . ?
Pd23 Cl41 2.3175(11) . ?
Pd23 O24 2.001(3) . ?
Pd23 N32 2.023(4) . ?
Pd44 Cl62 2.2963(12) . ?
Pd44 O45 2.005(3) . ?
Pd44 N53 2.031(4) . ?
Pd76 Cl83 2.3076(12) . ?
Pd76 O75 2.023(3) . ?
Pd76 N67 2.021(4) . ?
O12 C11 1.306(5) . ?
O24 C25 1.302(5) . ?
O45 C46 1.313(5) . ?
O75 C74 1.297(5) . ?
N4 C5 1.319(5) . ?
N4 C3 1.484(5) . ?
N67 C66 1.493(5) . ?
N67 C68 1.295(6) . ?
N32 C31 1.303(6) . ?
N32 C33 1.503(5) . ?
N53 C52 1.311(5) . ?
N53 C54 1.471(5) . ?
C11 C6 1.428(6) . ?
C11 C10 1.415(6) . ?
C46 C47 1.419(6) . ?
C46 C51 1.421(6) . ?
C52 C51 1.466(6) . ?
C52 C63 1.510(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.421(6) . ?
C26 C27 1.380(6) . ?
C5 C6 1.473(6) . ?
C5 C21 1.528(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.364(6) . ?
C55 H55a 0.9700 . ?
C55 H55b 0.9700 . ?
C55 C54 1.505(6) . ?
C25 C30 1.423(6) . ?
C77 C82 1.394(6) . ?
C77 C78 1.389(6) . ?
C51 C50 1.416(6) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.517(6) . ?
C35 C36 1.392(6) . ?
C35 C40 1.381(7) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C6 C7 1.408(6) . ?
C30 C31 1.483(6) . ?
C30 C29 1.408(6) . ?
C65 H65a 0.9700 . ?
C65 H65b 0.9700 . ?
C65 C66 1.510(7) . ?
C31 C42 1.510(6) . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 C34 1.500(6) . ?
C66 H66a 0.9700 . ?
C66 H66b 0.9700 . ?
C74 C69 1.428(6) . ?
C74 C73 1.412(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(7) . ?
C56 C57 1.380(7) . ?
C56 C61 1.385(7) . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C82 H82 0.9300 . ?
C82 C81 1.376(7) . ?
C54 H54a 0.9700 . ?
C54 H54b 0.9700 . ?
C50 H50 0.9300 . ?
C50 C49 1.372(6) . ?
C63 H63a 0.9600 . ?
C63 H63b 0.9600 . ?
C63 H63c 0.9600 . ?
C68 C69 1.468(6) . ?
C68 C84 1.520(6) . ?
C69 C70 1.415(6) . ?
C14 C19 1.380(7) . ?
C14 C15 1.397(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.370(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.381(7) . ?
C73 H73 0.9300 . ?
C73 C72 1.363(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.391(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(6) . ?
C84 H84a 0.9600 . ?
C84 H84b 0.9600 . ?
C84 H84c 0.9600 . ?
C49 H49 0.9300 . ?
C42 H42a 0.9600 . ?
C42 H42b 0.9600 . ?
C42 H42c 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.393(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.395(7) . ?
C28 H28 0.9300 . ?
C81 H81 0.9300 . ?
C81 C80 1.381(7) . ?
C9 H9 0.9300 . ?
C61 H61 0.9300 . ?
C61 C60 1.391(7) . ?
C80 H80 0.9300 . ?
C80 C79 1.372(7) . ?
C60 H60 0.9300 . ?
C60 C59 1.377(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.397(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(7) . ?
C79 H79 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.372(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(8) . ?
C59 H59 0.9300 . ?
C59 C58 1.371(8) . ?
C72 H72 0.9300 . ?
C72 C71 1.388(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.368(8) . ?
C71 H71 0.9300 . ?
C38 H38 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.366(8) . ?
C58 H58 0.9300 . ?
C16 H16 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
C2 Te1 Pd13 87.59(12) . . ?
C14 Te1 Pd13 98.19(13) . . ?
C14 Te1 C2 95.38(17) . . ?
C35 Te22 Pd23 99.90(13) . . ?
C34 Te22 Pd23 86.15(12) . . ?
C34 Te22 C35 94.18(18) . . ?
C55 Te43 Pd44 87.64(12) . . ?
C56 Te43 Pd44 95.37(12) . . ?
C56 Te43 C55 94.13(18) . . ?
C77 Te64 Pd76 103.01(13) . . ?
C65 Te64 Pd76 86.38(13) . . ?
C65 Te64 C77 95.30(18) . . ?
Pd23 Pd13 Te1 85.715(13) . . ?
Cl20 Pd13 Te1 86.74(3) . . ?
Cl20 Pd13 Pd23 96.02(3) . . ?
O12 Pd13 Te1 175.15(9) . . ?
O12 Pd13 Pd23 97.02(9) . . ?
O12 Pd13 Cl20 88.98(9) . . ?
N4 Pd13 Te1 90.94(10) . . ?
N4 Pd13 Pd23 87.18(10) . . ?
N4 Pd13 Cl20 175.89(11) . . ?
N4 Pd13 O12 93.18(13) . . ?
Pd13 Pd23 Te22 87.951(13) . . ?
Cl41 Pd23 Te22 87.41(3) . . ?
Cl41 Pd23 Pd13 98.23(3) . . ?
O24 Pd23 Te22 175.51(9) . . ?
O24 Pd23 Pd13 94.28(9) . . ?
O24 Pd23 Cl41 88.42(9) . . ?
N32 Pd23 Te22 91.40(10) . . ?
N32 Pd23 Pd13 85.64(10) . . ?
N32 Pd23 Cl41 175.90(11) . . ?
N32 Pd23 O24 92.65(13) . . ?
Cl62 Pd44 Te43 88.41(3) . . ?
O45 Pd44 Te43 174.32(9) . . ?
O45 Pd44 Cl62 87.57(9) . . ?
N53 Pd44 Te43 90.20(10) . . ?
N53 Pd44 Cl62 175.11(11) . . ?
N53 Pd44 O45 93.47(13) . . ?
Cl83 Pd76 Te64 87.67(4) . . ?
O75 Pd76 Te64 176.26(9) . . ?
O75 Pd76 Cl83 88.60(10) . . ?
N67 Pd76 Te64 91.47(11) . . ?
N67 Pd76 Cl83 177.59(11) . . ?
N67 Pd76 O75 92.27(14) . . ?
C11 O12 Pd13 125.8(3) . . ?
C25 O24 Pd23 126.1(3) . . ?
C46 O45 Pd44 123.0(3) . . ?
C74 O75 Pd76 124.6(3) . . ?
C5 N4 Pd13 124.4(3) . . ?
C3 N4 Pd13 118.7(3) . . ?
C3 N4 C5 116.2(4) . . ?
C66 N67 Pd76 116.2(3) . . ?
C68 N67 Pd76 124.8(3) . . ?
C68 N67 C66 117.8(4) . . ?
C31 N32 Pd23 125.3(3) . . ?
C33 N32 Pd23 117.1(3) . . ?
C33 N32 C31 116.8(4) . . ?
C52 N53 Pd44 123.3(3) . . ?
C54 N53 Pd44 117.6(3) . . ?
C54 N53 C52 117.9(4) . . ?
C6 C11 O12 125.8(4) . . ?
C10 C11 O12 116.0(4) . . ?
C10 C11 C6 118.2(4) . . ?
C47 C46 O45 116.7(4) . . ?
C51 C46 O45 124.7(4) . . ?
C51 C46 C47 118.6(4) . . ?
C51 C52 N53 123.6(4) . . ?
C63 C52 N53 119.3(4) . . ?
C63 C52 C51 117.1(4) . . ?
C25 C26 H26 118.9(3) . . ?
C27 C26 H26 118.9(3) . . ?
C27 C26 C25 122.1(4) . . ?
C6 C5 N4 125.3(4) . . ?
C21 C5 N4 118.7(4) . . ?
C21 C5 C6 115.9(4) . . ?
H47 C47 C46 119.1(3) . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47 119.1(3) . . ?
H55a C55 Te43 109.80(13) . . ?
H55b C55 Te43 109.80(12) . . ?
H55b C55 H55a 108.2 . . ?
C54 C55 Te43 109.4(3) . . ?
C54 C55 H55a 109.8(2) . . ?
C54 C55 H55b 109.8(2) . . ?
C26 C25 O24 115.8(4) . . ?
C30 C25 O24 126.1(4) . . ?
C30 C25 C26 118.1(4) . . ?
C82 C77 Te64 119.5(3) . . ?
C78 C77 Te64 120.3(3) . . ?
C78 C77 C82 119.9(4) . . ?
C52 C51 C46 124.9(4) . . ?
C50 C51 C46 117.3(4) . . ?
C50 C51 C52 117.7(4) . . ?
H2a C2 Te1 109.38(12) . . ?
H2b C2 Te1 109.38(12) . . ?
H2b C2 H2a 108.0 . . ?
C3 C2 Te1 111.3(3) . . ?
C3 C2 H2a 109.4(2) . . ?
C3 C2 H2b 109.4(2) . . ?
C36 C35 Te22 118.3(4) . . ?
C40 C35 Te22 122.0(4) . . ?
C40 C35 C36 119.8(5) . . ?
C2 C3 N4 113.8(4) . . ?
H3a C3 N4 108.8(2) . . ?
H3a C3 C2 108.8(2) . . ?
H3b C3 N4 108.8(2) . . ?
H3b C3 C2 108.8(2) . . ?
H3b C3 H3a 107.7 . . ?
C5 C6 C11 123.9(4) . . ?
C7 C6 C11 117.2(4) . . ?
C7 C6 C5 118.9(4) . . ?
C31 C30 C25 123.8(4) . . ?
C29 C30 C25 117.4(4) . . ?
C29 C30 C31 118.7(4) . . ?
H65a C65 Te64 109.58(13) . . ?
H65b C65 Te64 109.58(13) . . ?
H65b C65 H65a 108.1 . . ?
C66 C65 Te64 110.4(3) . . ?
C66 C65 H65a 109.6(3) . . ?
C66 C65 H65b 109.6(2) . . ?
C30 C31 N32 124.6(4) . . ?
C42 C31 N32 119.5(4) . . ?
C42 C31 C30 115.9(4) . . ?
H21a C21 C5 109.5 . . ?
H21b C21 C5 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C5 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H33a C33 N32 108.9(2) . . ?
H33b C33 N32 108.9(2) . . ?
H33b C33 H33a 107.7 . . ?
C34 C33 N32 113.5(4) . . ?
C34 C33 H33a 108.9(3) . . ?
C34 C33 H33b 108.9(3) . . ?
C65 C66 N67 112.7(4) . . ?
H66a C66 N67 109.0(2) . . ?
H66a C66 C65 109.0(3) . . ?
H66b C66 N67 109.0(2) . . ?
H66b C66 C65 109.0(2) . . ?
H66b C66 H66a 107.8 . . ?
C69 C74 O75 124.8(4) . . ?
C73 C74 O75 117.3(4) . . ?
C73 C74 C69 117.8(4) . . ?
H27 C27 C26 120.2(3) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2(3) . . ?
C57 C56 Te43 120.2(4) . . ?
C61 C56 Te43 119.4(4) . . ?
C61 C56 C57 120.4(5) . . ?
C33 C34 Te22 110.4(3) . . ?
H34a C34 Te22 109.57(12) . . ?
H34a C34 C33 109.6(2) . . ?
H34b C34 Te22 109.57(13) . . ?
H34b C34 C33 109.6(3) . . ?
H34b C34 H34a 108.1 . . ?
H82 C82 C77 120.2(3) . . ?
C81 C82 C77 119.7(5) . . ?
C81 C82 H82 120.2(3) . . ?
C55 C54 N53 114.0(4) . . ?
H54a C54 N53 108.8(2) . . ?
H54a C54 C55 108.8(2) . . ?
H54b C54 N53 108.8(2) . . ?
H54b C54 C55 108.8(2) . . ?
H54b C54 H54a 107.7 . . ?
H50 C50 C51 118.5(3) . . ?
C49 C50 C51 122.9(4) . . ?
C49 C50 H50 118.5(3) . . ?
H63a C63 C52 109.5 . . ?
H63b C63 C52 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C52 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
C69 C68 N67 123.9(4) . . ?
C84 C68 N67 119.7(4) . . ?
C84 C68 C69 116.4(4) . . ?
C68 C69 C74 124.3(4) . . ?
C70 C69 C74 117.5(4) . . ?
C70 C69 C68 118.2(4) . . ?
C19 C14 Te1 122.4(4) . . ?
C15 C14 Te1 117.6(4) . . ?
C15 C14 C19 119.8(5) . . ?
H48 C48 C47 119.8(3) . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 H48 119.8(3) . . ?
H10 C10 C11 118.8(3) . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 H10 118.8(3) . . ?
H29 C29 C30 118.2(3) . . ?
C28 C29 C30 123.6(4) . . ?
C28 C29 H29 118.2(3) . . ?
H36 C36 C35 120.4(3) . . ?
C37 C36 C35 119.3(5) . . ?
C37 C36 H36 120.4(3) . . ?
H40 C40 C35 119.6(3) . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 H40 119.6(3) . . ?
H73 C73 C74 118.7(3) . . ?
C72 C73 C74 122.7(5) . . ?
C72 C73 H73 118.7(3) . . ?
H78 C78 C77 120.5(3) . . ?
C79 C78 C77 119.1(5) . . ?
C79 C78 H78 120.5(3) . . ?
H7 C7 C6 118.3(3) . . ?
C8 C7 C6 123.4(4) . . ?
C8 C7 H7 118.3(3) . . ?
H84a C84 C68 109.5 . . ?
H84b C84 C68 109.5 . . ?
H84b C84 H84a 109.5 . . ?
H84c C84 C68 109.5 . . ?
H84c C84 H84a 109.5 . . ?
H84c C84 H84b 109.5 . . ?
C48 C49 C50 119.0(4) . . ?
H49 C49 C50 120.5(3) . . ?
H49 C49 C48 120.5(3) . . ?
H42a C42 C31 109.5 . . ?
H42b C42 C31 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C31 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H8 C8 C7 120.2(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2(3) . . ?
H57 C57 C56 120.2(3) . . ?
C58 C57 C56 119.7(5) . . ?
C58 C57 H57 120.2(3) . . ?
C29 C28 C27 119.0(4) . . ?
H28 C28 C27 120.5(3) . . ?
H28 C28 C29 120.5(3) . . ?
H81 C81 C82 119.5(3) . . ?
C80 C81 C82 121.0(5) . . ?
C80 C81 H81 119.5(3) . . ?
C8 C9 C10 119.1(4) . . ?
H9 C9 C10 120.5(3) . . ?
H9 C9 C8 120.5(3) . . ?
H61 C61 C56 120.3(3) . . ?
C60 C61 C56 119.4(5) . . ?
C60 C61 H61 120.3(3) . . ?
H80 C80 C81 120.4(3) . . ?
C79 C80 C81 119.2(5) . . ?
C79 C80 H80 120.4(3) . . ?
H60 C60 C61 119.9(3) . . ?
C59 C60 C61 120.1(5) . . ?
C59 C60 H60 119.9(3) . . ?
H19 C19 C14 120.1(3) . . ?
C18 C19 C14 119.8(5) . . ?
C18 C19 H19 120.1(3) . . ?
H39 C39 C40 120.5(3) . . ?
C38 C39 C40 119.0(5) . . ?
C38 C39 H39 120.5(3) . . ?
H15 C15 C14 120.3(3) . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3(3) . . ?
C80 C79 C78 121.2(5) . . ?
H79 C79 C78 119.4(3) . . ?
H79 C79 C80 119.4(3) . . ?
H70 C70 C69 118.7(3) . . ?
C71 C70 C69 122.7(5) . . ?
C71 C70 H70 118.7(3) . . ?
H37 C37 C36 119.6(3) . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.6(3) . . ?
H59 C59 C60 119.8(3) . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H59 119.8(3) . . ?
H72 C72 C73 120.0(3) . . ?
C71 C72 C73 119.9(5) . . ?
C71 C72 H72 120.0(3) . . ?
H18 C18 C19 120.1(3) . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.1(3) . . ?
C72 C71 C70 119.3(5) . . ?
H71 C71 C70 120.3(3) . . ?
H71 C71 C72 120.3(3) . . ?
C37 C38 C39 120.3(5) . . ?
H38 C38 C39 119.8(3) . . ?
H38 C38 C37 119.8(3) . . ?
H17 C17 C18 119.6(3) . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6(3) . . ?
C59 C58 C57 119.9(5) . . ?
H58 C58 C57 120.0(3) . . ?
H58 C58 C59 120.0(3) . . ?
C17 C16 C15 120.4(5) . . ?
H16 C16 C15 119.8(3) . . ?
H16 C16 C17 119.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.907
####################################################################### 
# 
# 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_pdte_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1994616'
loop_
_audit_author_name
_audit_author_address
'Puneet Sood'
;IIT Mandi
India
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H11 Cl2 N Pd Te'
_chemical_formula_sum            'C8 H11 Cl2 N Pd Te'
_chemical_formula_weight         426.08
_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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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                   7.9079(8)
_cell_length_b                   8.4514(10)
_cell_length_c                   8.5568(7)
_cell_angle_alpha                83.934(8)
_cell_angle_beta                 87.438(8)
_cell_angle_gamma                86.644(9)
_cell_volume                     567.27(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.581
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             396
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3419
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.123
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1946
_reflns_number_total             2771
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C007(H00A,H00B), C008(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00E), C00B(H00F), C00C(H00G), C00D(H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.49004(5) 0.29926(4) 0.29741(4) 0.02045(13) Uani 1 1 d . . . . .
Pd1 Pd 0.32570(6) 0.50277(5) 0.12151(5) 0.01767(13) Uani 1 1 d . . . . .
Cl2 Cl 0.4130(2) 0.69826(18) 0.26517(18) 0.0298(4) Uani 1 1 d . . . . .
Cl1 Cl 0.1633(2) 0.68316(18) -0.05122(17) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.2537(6) 0.3197(6) 0.0018(5) 0.0217(11) Uani 1 1 d . . . . .
H1A H 0.146127 0.340185 -0.023623 0.026 Uiso 1 1 calc R . . . .
H1B H 0.315844 0.320284 -0.087526 0.026 Uiso 1 1 calc R . . . .
C006 C 0.2908(8) 0.2359(7) 0.4616(6) 0.0209(13) Uani 1 1 d . . . . .
C007 C 0.4425(8) 0.1211(6) 0.1457(6) 0.0214(14) Uani 1 1 d . . . . .
H00A H 0.526883 0.121830 0.059775 0.026 Uiso 1 1 calc R . . . .
H00B H 0.446995 0.016092 0.203861 0.026 Uiso 1 1 calc R . . . .
C008 C 0.2686(8) 0.1613(7) 0.0833(7) 0.0256(14) Uani 1 1 d . . . . .
H00C H 0.244004 0.084601 0.011808 0.031 Uiso 1 1 calc R . . . .
H00D H 0.185292 0.152892 0.170026 0.031 Uiso 1 1 calc R . . . .
C009 C 0.1940(9) 0.3556(8) 0.5310(7) 0.0312(16) Uani 1 1 d . . . . .
H009 H 0.210010 0.462429 0.498554 0.037 Uiso 1 1 calc R . . . .
C00A C 0.1427(8) 0.0379(8) 0.6316(7) 0.0298(16) Uani 1 1 d . . . . .
H00E H 0.126761 -0.068526 0.665559 0.036 Uiso 1 1 calc R . . . .
C00B C 0.2627(8) 0.0778(8) 0.5125(7) 0.0274(15) Uani 1 1 d . . . . .
H00F H 0.325217 -0.002671 0.466050 0.033 Uiso 1 1 calc R . . . .
C00C C 0.0482(9) 0.1552(8) 0.6987(7) 0.0334(17) Uani 1 1 d . . . . .
H00G H -0.032836 0.128270 0.777680 0.040 Uiso 1 1 calc R . . . .
C00D C 0.0724(9) 0.3127(9) 0.6500(7) 0.0362(17) Uani 1 1 d . . . . .
H00H H 0.007553 0.391696 0.696459 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Pd1 2.5057(6) . ?
Te1 C006 2.118(6) . ?
Te1 C007 2.149(6) . ?
Pd1 Cl2 2.3142(16) . ?
Pd1 Cl1 2.3710(15) . ?
Pd1 N1 2.063(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C008 1.443(7) . ?
C006 C009 1.399(8) . ?
C006 C00B 1.388(8) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C008 1.505(8) . ?
C008 H00C 0.9700 . ?
C008 H00D 0.9700 . ?
C009 H009 0.9300 . ?
C009 C00D 1.403(9) . ?
C00A H00E 0.9300 . ?
C00A C00B 1.390(8) . ?
C00A C00C 1.366(9) . ?
C00B H00F 0.9300 . ?
C00C H00G 0.9300 . ?
C00C C00D 1.374(9) . ?
C00D H00H 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
C006 Te1 Pd1 98.03(15) . . ?
C006 Te1 C007 94.5(2) . . ?
C007 Te1 Pd1 89.64(15) . . ?
Cl2 Pd1 Te1 88.82(4) . . ?
Cl2 Pd1 Cl1 94.42(6) . . ?
Cl1 Pd1 Te1 176.71(4) . . ?
N1 Pd1 Te1 88.21(13) . . ?
N1 Pd1 Cl2 177.02(13) . . ?
N1 Pd1 Cl1 88.54(14) . . ?
Pd1 N1 H1A 108.1 . . ?
Pd1 N1 H1B 108.1 . . ?
H1A N1 H1B 107.3 . . ?
C008 N1 Pd1 116.6(4) . . ?
C008 N1 H1A 108.1 . . ?
C008 N1 H1B 108.1 . . ?
C009 C006 Te1 119.4(5) . . ?
C00B C006 Te1 121.6(4) . . ?
C00B C006 C009 118.8(6) . . ?
Te1 C007 H00A 110.3 . . ?
Te1 C007 H00B 110.3 . . ?
H00A C007 H00B 108.6 . . ?
C008 C007 Te1 106.9(4) . . ?
C008 C007 H00A 110.3 . . ?
C008 C007 H00B 110.3 . . ?
N1 C008 C007 112.3(5) . . ?
N1 C008 H00C 109.1 . . ?
N1 C008 H00D 109.1 . . ?
C007 C008 H00C 109.1 . . ?
C007 C008 H00D 109.1 . . ?
H00C C008 H00D 107.9 . . ?
C006 C009 H009 120.4 . . ?
C006 C009 C00D 119.2(6) . . ?
C00D C009 H009 120.4 . . ?
C00B C00A H00E 120.0 . . ?
C00C C00A H00E 120.0 . . ?
C00C C00A C00B 120.0(6) . . ?
C006 C00B C00A 121.0(6) . . ?
C006 C00B H00F 119.5 . . ?
C00A C00B H00F 119.5 . . ?
C00A C00C H00G 119.9 . . ?
C00A C00C C00D 120.2(6) . . ?
C00D C00C H00G 119.9 . . ?
C009 C00D H00H 119.6 . . ?
C00C C00D C009 120.7(6) . . ?
C00C C00D H00H 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
