# 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 2020

####################################################################### 
# 
# 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_32902
_database_code_depnum_ccdc_archive 'CCDC 1982273'
loop_
_audit_author_name
_audit_author_address
'Peddiahgari Vasu Govardhana Reddy'
;Yogi Vemana University
India
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-06-11 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         'C46 H62 Cl3 N3 Pd'

_chemical_formula_sum            'C46 H62 Cl3 N3 Pd'
_chemical_formula_weight         869.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.9613(9)
_cell_length_b                   9.3523(4)
_cell_length_c                   26.6508(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.116(2)
_cell_angle_gamma                90
_cell_volume                     4725.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.38
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW



_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.916

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60323
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8307
_reflns_number_gt                5460
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'



_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)+(0.0464P)²+9.1169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00137(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8307
_refine_ls_number_parameters     601
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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
Pd1 Pd 0.66719(2) 0.78843(4) 0.52652(2) 0.05276(15) Uani 1 1 d . . . . .
Cl1 Cl 0.77243(8) 0.90244(16) 0.51368(7) 0.0902(5) Uani 1 1 d . . . . .
Cl2 Cl 0.56975(7) 0.64647(14) 0.54104(6) 0.0753(4) Uani 1 1 d . . . . .
Cl3 Cl 0.44057(12) 1.1187(2) 0.60071(10) 0.1321(9) Uani 1 1 d . . . . .
C1 C 0.5185(3) 1.1218(6) 0.5681(2) 0.0754(17) Uani 1 1 d . . . . .
C2 C 0.5456(4) 1.2465(6) 0.5508(3) 0.0804(18) Uani 1 1 d . . . . .
H2 H 0.523067 1.333201 0.556411 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6062(4) 1.2404(6) 0.5254(3) 0.0844(19) Uani 1 1 d . . . . .
H3 H 0.625966 1.323652 0.512722 0.101 Uiso 1 1 calc R U . . .
C4 C 0.6390(3) 1.1102(6) 0.5181(2) 0.0801(18) Uani 1 1 d . . . . .
H4 H 0.681124 1.107663 0.500868 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5526(3) 0.9941(6) 0.5597(2) 0.0691(15) Uani 1 1 d . . . . .
H5 H 0.532898 0.910275 0.571899 0.083 Uiso 1 1 calc R U . . .
C6 C 0.7903(3) 0.4246(5) 0.5357(2) 0.0571(13) Uani 1 1 d . . . . .
C7 C 0.7833(3) 0.4352(5) 0.4843(2) 0.0571(13) Uani 1 1 d . . . . .
C8 C 0.8179(3) 0.3391(6) 0.4536(2) 0.0722(16) Uani 1 1 d . . . . .
H8 H 0.812554 0.345174 0.418866 0.087 Uiso 1 1 calc R U . . .
C9 C 0.8600(3) 0.2349(6) 0.4748(3) 0.0749(17) Uani 1 1 d . . . . .
C10 C 0.8685(3) 0.2268(6) 0.5270(3) 0.0710(16) Uani 1 1 d . . . . .
C11 C 0.8334(3) 0.3209(6) 0.5577(2) 0.0715(16) Uani 1 1 d . . . . .
H11 H 0.838459 0.314963 0.592421 0.086 Uiso 1 1 calc R U . . .
C12 C 0.9172(3) 0.1160(6) 0.5510(3) 0.102(2) Uani 1 1 d . . . . .
H12A H 0.965045 0.135851 0.542039 0.153 Uiso 1 1 calc R U . . .
H12B H 0.904222 0.022427 0.539210 0.153 Uiso 1 1 calc R U . . .
H12C H 0.913199 0.119763 0.586797 0.153 Uiso 1 1 calc R U . . .
C13 C 0.8956(4) 0.1278(7) 0.4413(3) 0.113(3) Uani 1 1 d . . . . .
H13A H 0.883071 0.147339 0.406888 0.169 Uiso 1 1 calc R U . . .
H13B H 0.880651 0.033001 0.449834 0.169 Uiso 1 1 calc R U . . .
H13C H 0.945870 0.135084 0.445786 0.169 Uiso 1 1 calc R U . . .
C14 C 0.7195(3) 0.6264(6) 0.42719(19) 0.0726(16) Uani 1 1 d . . . . .
H14A H 0.738141 0.722993 0.427389 0.087 Uiso 1 1 calc R U . . .
H14B H 0.668442 0.633234 0.425557 0.087 Uiso 1 1 calc R U . . .
C15 C 0.7441(3) 0.5515(6) 0.3810(2) 0.0697(15) Uani 1 1 d . . . . .
C16 C 0.8087(4) 0.5869(7) 0.3597(2) 0.0823(18) Uani 1 1 d D . . . .
C17 C 0.8301(4) 0.5113(8) 0.3176(3) 0.102(2) Uani 1 1 d . . . . .
H17 H 0.872879 0.534637 0.303177 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7900(5) 0.4027(8) 0.2967(3) 0.103(2) Uani 1 1 d D . . . .
C19 C 0.7269(4) 0.3725(7) 0.3178(2) 0.097(2) Uani 1 1 d . . . . .
H19 H 0.698710 0.301739 0.303281 0.117 Uiso 1 1 calc R U . . .
C20 C 0.7028(4) 0.4418(6) 0.3597(2) 0.0767(17) Uani 1 1 d . . . . .
C21 C 0.6327(4) 0.3984(8) 0.3818(3) 0.096(2) Uani 1 1 d . . . . .
H21 H 0.633084 0.432053 0.416632 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5712(4) 0.4723(9) 0.3549(3) 0.126(3) Uani 1 1 d . . . . .
H22A H 0.570649 0.446069 0.320046 0.189 Uiso 1 1 calc R U . . .
H22B H 0.576424 0.574043 0.357894 0.189 Uiso 1 1 calc R U . . .
H22C H 0.527744 0.443313 0.369727 0.189 Uiso 1 1 calc R U . . .
C23 C 0.6225(6) 0.2390(9) 0.3833(4) 0.169(4) Uani 1 1 d . . . . .
H23A H 0.608655 0.205320 0.350569 0.253 Uiso 1 1 calc R U . . .
H23B H 0.586402 0.216017 0.406789 0.253 Uiso 1 1 calc R U . . .
H23C H 0.665878 0.193811 0.393634 0.253 Uiso 1 1 calc R U . . .
C24 C 0.8583(12) 0.692(2) 0.3864(11) 0.124(6) Uani 0.49(3) 1 d D U P A 5
H24 H 0.839993 0.716453 0.419455 0.149 Uiso 0.49(3) 1 calc R U P A 5
C25 C 0.8589(16) 0.823(3) 0.3539(12) 0.151(9) Uani 0.49(3) 1 d D U P A 5
H25A H 0.889371 0.893354 0.368858 0.227 Uiso 0.49(3) 1 calc R U P A 5
H25B H 0.875703 0.797806 0.321325 0.227 Uiso 0.49(3) 1 calc R U P A 5
H25C H 0.811909 0.860355 0.350758 0.227 Uiso 0.49(3) 1 calc R U P A 5
C26 C 0.9306(12) 0.621(2) 0.3922(14) 0.153(8) Uani 0.49(3) 1 d D U P A 5
H26A H 0.926638 0.537974 0.413336 0.230 Uiso 0.49(3) 1 calc R U P A 5
H26B H 0.946774 0.591893 0.359792 0.230 Uiso 0.49(3) 1 calc R U P A 5
H26C H 0.963541 0.686721 0.407040 0.230 Uiso 0.49(3) 1 calc R U P A 5
C24' C 0.8554(13) 0.713(2) 0.3781(9) 0.122(6) Uani 0.51(3) 1 d D U P A 6
H24' H 0.822536 0.778782 0.394097 0.146 Uiso 0.51(3) 1 calc R U P A 6
C25' C 0.8935(17) 0.804(3) 0.3395(10) 0.155(8) Uani 0.51(3) 1 d D U P A 6
H25D H 0.860884 0.831303 0.313123 0.232 Uiso 0.51(3) 1 calc R U P A 6
H25E H 0.911959 0.888677 0.355481 0.232 Uiso 0.51(3) 1 calc R U P A 6
H25F H 0.931481 0.750359 0.325565 0.232 Uiso 0.51(3) 1 calc R U P A 6
C26' C 0.9078(15) 0.669(3) 0.4205(10) 0.151(8) Uani 0.51(3) 1 d D U P A 6
H26D H 0.883942 0.611961 0.444752 0.227 Uiso 0.51(3) 1 calc R U P A 6
H26E H 0.945849 0.615376 0.406630 0.227 Uiso 0.51(3) 1 calc R U P A 6
H26F H 0.926327 0.753695 0.436546 0.227 Uiso 0.51(3) 1 calc R U P A 6
C27 C 0.8155(14) 0.312(2) 0.2528(6) 0.156(5) Uani 0.66(4) 1 d D U P B 1
H27 H 0.773120 0.262974 0.240176 0.187 Uiso 0.66(4) 1 calc R U P B 1
C28 C 0.8633(17) 0.194(3) 0.2712(8) 0.181(9) Uani 0.66(4) 1 d D U P B 1
H28A H 0.841811 0.145487 0.298643 0.271 Uiso 0.66(4) 1 calc R U P B 1
H28B H 0.871081 0.127629 0.244392 0.271 Uiso 0.66(4) 1 calc R U P B 1
H28C H 0.907664 0.233970 0.282187 0.271 Uiso 0.66(4) 1 calc R U P B 1
C29 C 0.838(2) 0.401(3) 0.2107(11) 0.187(9) Uani 0.66(4) 1 d D U P B 1
H29A H 0.802298 0.471393 0.203254 0.280 Uiso 0.66(4) 1 calc R U P B 1
H29B H 0.881369 0.448414 0.219564 0.280 Uiso 0.66(4) 1 calc R U P B 1
H29C H 0.844786 0.342073 0.181769 0.280 Uiso 0.66(4) 1 calc R U P B 1
C27' C 0.820(2) 0.321(5) 0.2522(11) 0.161(8) Uani 0.34(4) 1 d D U P B 2
H27' H 0.792736 0.231807 0.252208 0.193 Uiso 0.34(4) 1 calc R U P B 2
C28' C 0.894(2) 0.270(7) 0.2584(17) 0.177(11) Uani 0.34(4) 1 d D U P B 2
H28D H 0.901015 0.229802 0.291297 0.266 Uiso 0.34(4) 1 calc R U P B 2
H28E H 0.903823 0.198810 0.233561 0.266 Uiso 0.34(4) 1 calc R U P B 2
H28F H 0.925991 0.349309 0.254418 0.266 Uiso 0.34(4) 1 calc R U P B 2
C29' C 0.799(3) 0.388(6) 0.2033(15) 0.173(11) Uani 0.34(4) 1 d D U P B 2
H29D H 0.749831 0.415528 0.204220 0.259 Uiso 0.34(4) 1 calc R U P B 2
H29E H 0.827140 0.470726 0.197500 0.259 Uiso 0.34(4) 1 calc R U P B 2
H29F H 0.804973 0.320227 0.176644 0.259 Uiso 0.34(4) 1 calc R U P B 2
C30 C 0.7317(4) 0.5676(7) 0.6085(2) 0.091(2) Uani 1 1 d . . . . .
H30A H 0.684265 0.533520 0.614224 0.109 Uiso 1 1 calc R U . . .
H30B H 0.731580 0.670535 0.612935 0.109 Uiso 1 1 calc R U . . .
C31 C 0.7809(4) 0.5023(7) 0.6477(2) 0.0814(19) Uani 1 1 d . . . . .
C32 C 0.8435(5) 0.5698(7) 0.6596(3) 0.098(2) Uani 1 1 d D . . . .
C33 C 0.8863(5) 0.5101(9) 0.6977(3) 0.118(3) Uani 1 1 d . . . . .
H33 H 0.928373 0.555200 0.706668 0.142 Uiso 1 1 calc R U . . .
C34 C 0.8677(5) 0.3868(9) 0.7219(3) 0.111(3) Uani 1 1 d D . . . .
C35 C 0.8061(4) 0.3238(8) 0.7087(3) 0.102(2) Uani 1 1 d . . . . .
H35 H 0.793165 0.240625 0.725339 0.122 Uiso 1 1 calc R U . . .
C36 C 0.7608(4) 0.3771(8) 0.6713(2) 0.090(2) Uani 1 1 d . . . . .
C37 C 0.6957(5) 0.2916(12) 0.6560(3) 0.126(3) Uani 1 1 d . . . . .
H37 H 0.683218 0.322268 0.621793 0.151 Uiso 1 1 calc R U . . .
C38 C 0.6333(6) 0.3270(15) 0.6874(4) 0.203(6) Uani 1 1 d . . . . .
H38A H 0.593152 0.273039 0.675705 0.305 Uiso 1 1 calc R U . . .
H38B H 0.623213 0.427278 0.684683 0.305 Uiso 1 1 calc R U . . .
H38C H 0.643658 0.303234 0.721760 0.305 Uiso 1 1 calc R U . . .
C39 C 0.7077(6) 0.1323(12) 0.6531(4) 0.188(5) Uani 1 1 d . . . . .
H39A H 0.723845 0.097667 0.685229 0.282 Uiso 1 1 calc R U . . .
H39B H 0.742672 0.112445 0.628447 0.282 Uiso 1 1 calc R U . . .
H39C H 0.664376 0.085494 0.643756 0.282 Uiso 1 1 calc R U . . .
C40 C 0.9296(12) 0.320(2) 0.7544(8) 0.167(7) Uani 0.651(13) 1 d D U P C 3
H40 H 0.969982 0.385138 0.754169 0.200 Uiso 0.651(13) 1 calc R U P C 3
C41 C 0.9024(12) 0.313(3) 0.8056(9) 0.186(9) Uani 0.651(13) 1 d D U P C 3
H41A H 0.858786 0.260538 0.805322 0.280 Uiso 0.651(13) 1 calc R U P C 3
H41B H 0.894600 0.407661 0.817885 0.280 Uiso 0.651(13) 1 calc R U P C 3
H41C H 0.936167 0.264851 0.827082 0.280 Uiso 0.651(13) 1 calc R U P C 3
C42 C 0.9529(8) 0.1768(18) 0.7369(5) 0.170(7) Uani 0.651(13) 1 d D U P C 3
H42A H 0.992316 0.145180 0.757095 0.254 Uiso 0.651(13) 1 calc R U P C 3
H42B H 0.966562 0.183008 0.702440 0.254 Uiso 0.651(13) 1 calc R U P C 3
H42C H 0.914795 0.109826 0.739731 0.254 Uiso 0.651(13) 1 calc R U P C 3
C40' C 0.9092(15) 0.307(4) 0.7647(10) 0.144(8) Uani 0.349(13) 1 d D U P C 4
H40' H 0.929914 0.220894 0.750012 0.173 Uiso 0.349(13) 1 calc R U P C 4
C41' C 0.8686(17) 0.261(4) 0.8092(13) 0.142(9) Uani 0.349(13) 1 d D U P C 4
H41D H 0.900157 0.250007 0.837533 0.212 Uiso 0.349(13) 1 calc R U P C 4
H41E H 0.845770 0.171422 0.802097 0.212 Uiso 0.349(13) 1 calc R U P C 4
H41F H 0.833734 0.331922 0.816579 0.212 Uiso 0.349(13) 1 calc R U P C 4
C42' C 0.9693(15) 0.401(3) 0.7831(12) 0.184(11) Uani 0.349(13) 1 d D U P C 4
H42D H 0.952462 0.496339 0.787752 0.276 Uiso 0.349(13) 1 calc R U P C 4
H42E H 1.005959 0.400539 0.758798 0.276 Uiso 0.349(13) 1 calc R U P C 4
H42F H 0.987515 0.364157 0.814444 0.276 Uiso 0.349(13) 1 calc R U P C 4
C43 C 0.877(2) 0.697(3) 0.6337(12) 0.133(7) Uani 0.39(3) 1 d D U P D 7
H43 H 0.836427 0.750902 0.619851 0.160 Uiso 0.39(3) 1 calc R U P D 7
C44 C 0.922(2) 0.663(4) 0.5876(12) 0.136(9) Uani 0.39(3) 1 d D U P D 7
H44A H 0.940357 0.750895 0.574198 0.204 Uiso 0.39(3) 1 calc R U P D 7
H44B H 0.960474 0.602229 0.597578 0.204 Uiso 0.39(3) 1 calc R U P D 7
H44C H 0.893524 0.616392 0.562483 0.204 Uiso 0.39(3) 1 calc R U P D 7
C45 C 0.919(3) 0.808(3) 0.6636(11) 0.162(9) Uani 0.39(3) 1 d D U P D 7
H45A H 0.935819 0.880111 0.641282 0.243 Uiso 0.39(3) 1 calc R U P D 7
H45B H 0.889319 0.850797 0.688179 0.243 Uiso 0.39(3) 1 calc R U P D 7
H45C H 0.958275 0.761913 0.680123 0.243 Uiso 0.39(3) 1 calc R U P D 7
C43' C 0.8594(12) 0.7077(16) 0.6330(8) 0.122(5) Uani 0.61(3) 1 d D U P D 8
H43' H 0.825200 0.721257 0.605372 0.147 Uiso 0.61(3) 1 calc R U P D 8
C44' C 0.9322(13) 0.691(3) 0.6119(11) 0.171(8) Uani 0.61(3) 1 d D U P D 8
H44D H 0.933011 0.609780 0.589979 0.256 Uiso 0.61(3) 1 calc R U P D 8
H44E H 0.944079 0.775638 0.593381 0.256 Uiso 0.61(3) 1 calc R U P D 8
H44F H 0.965837 0.677782 0.638864 0.256 Uiso 0.61(3) 1 calc R U P D 8
C45' C 0.8572(16) 0.8337(16) 0.6671(6) 0.141(7) Uani 0.61(3) 1 d D U P D 8
H45D H 0.867571 0.918876 0.648583 0.212 Uiso 0.61(3) 1 calc R U P D 8
H45E H 0.811000 0.841583 0.681042 0.212 Uiso 0.61(3) 1 calc R U P D 8
H45F H 0.891480 0.821885 0.693774 0.212 Uiso 0.61(3) 1 calc R U P D 8
C46 C 0.7212(2) 0.6141(5) 0.51846(18) 0.0493(12) Uani 1 1 d . . . . .
N1 N 0.6118(2) 0.9864(4) 0.53537(16) 0.0611(11) Uani 1 1 d . . . . .
N2 N 0.7500(2) 0.5356(4) 0.55585(15) 0.0584(11) Uani 1 1 d . . . . .
N3 N 0.7406(2) 0.5553(4) 0.47493(15) 0.0532(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C46 1.939(5) . ?
Pd1 N1 2.144(4) . ?
Pd1 Cl1 2.2939(15) . ?
Pd1 Cl2 2.3139(14) . ?
Cl3 C1 1.729(6) . ?
C1 C2 1.358(8) . ?
C1 C5 1.378(7) . ?
C2 C3 1.347(8) . ?
C3 C4 1.383(8) . ?
C4 N1 1.351(7) . ?
C5 N1 1.309(7) . ?
C6 C7 1.377(7) . ?
C6 C11 1.390(7) . ?
C6 N2 1.401(6) . ?
C7 C8 1.389(7) . ?
C7 N3 1.405(6) . ?
C8 C9 1.375(8) . ?
C9 C10 1.398(8) . ?
C9 C13 1.512(8) . ?
C10 C11 1.382(8) . ?
C10 C12 1.521(8) . ?
C14 N3 1.484(6) . ?
C14 C15 1.499(7) . ?
C15 C16 1.400(8) . ?
C15 C20 1.403(8) . ?
C16 C17 1.394(8) . ?
C16 C24 1.528(15) . ?
C16 C24' 1.546(14) . ?
C17 C18 1.381(9) . ?
C18 C19 1.362(9) . ?
C18 C27' 1.528(17) . ?
C18 C27 1.530(12) . ?
C19 C20 1.377(8) . ?
C20 C21 1.519(9) . ?
C21 C23 1.504(10) . ?
C21 C22 1.524(10) . ?
C24 C25 1.493(17) . ?
C24 C26 1.532(19) . ?
C24' C25' 1.531(18) . ?
C24' C26' 1.546(17) . ?
C27 C29 1.466(17) . ?
C27 C28 1.505(16) . ?
C27' C29' 1.495(19) . ?
C27' C28' 1.50(2) . ?
C30 N2 1.481(6) . ?
C30 C31 1.516(8) . ?
C31 C32 1.377(9) . ?
C31 C36 1.387(9) . ?
C32 C33 1.402(9) . ?
C32 C43' 1.505(13) . ?
C32 C43 1.519(16) . ?
C33 C34 1.371(10) . ?
C34 C35 1.350(10) . ?
C34 C40' 1.564(17) . ?
C34 C40 1.575(14) . ?
C35 C36 1.394(9) . ?
C36 C37 1.521(11) . ?
C37 C38 1.498(12) . ?
C37 C39 1.509(13) . ?
C40 C41 1.470(16) . ?
C40 C42 1.486(16) . ?
C40' C41' 1.488(19) . ?
C40' C42' 1.511(19) . ?
C43 C45 1.523(19) . ?
C43 C44 1.545(19) . ?
C43' C45' 1.490(16) . ?
C43' C44' 1.509(17) . ?
C46 N3 1.342(6) . ?
C46 N2 1.346(6) . ?

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
C46 Pd1 N1 177.45(19) . . ?
C46 Pd1 Cl1 84.93(14) . . ?
N1 Pd1 Cl1 92.54(13) . . ?
C46 Pd1 Cl2 87.77(14) . . ?
N1 Pd1 Cl2 94.74(13) . . ?
Cl1 Pd1 Cl2 172.47(6) . . ?
C2 C1 C5 120.5(6) . . ?
C2 C1 Cl3 121.2(5) . . ?
C5 C1 Cl3 118.4(5) . . ?
C3 C2 C1 117.8(6) . . ?
C2 C3 C4 119.8(6) . . ?
N1 C4 C3 122.1(6) . . ?
N1 C5 C1 122.5(5) . . ?
C7 C6 C11 120.9(5) . . ?
C7 C6 N2 106.5(4) . . ?
C11 C6 N2 132.5(5) . . ?
C6 C7 C8 120.2(5) . . ?
C6 C7 N3 106.2(4) . . ?
C8 C7 N3 133.5(5) . . ?
C9 C8 C7 119.4(6) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 C13 119.2(7) . . ?
C10 C9 C13 120.5(6) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 C12 118.7(6) . . ?
C9 C10 C12 120.8(6) . . ?
C10 C11 C6 118.7(6) . . ?
N3 C14 C15 114.3(4) . . ?
C16 C15 C20 119.7(5) . . ?
C16 C15 C14 120.7(5) . . ?
C20 C15 C14 119.6(6) . . ?
C17 C16 C15 118.5(6) . . ?
C17 C16 C24 121.0(13) . . ?
C15 C16 C24 120.0(13) . . ?
C17 C16 C24' 117.9(12) . . ?
C15 C16 C24' 123.5(12) . . ?
C18 C17 C16 122.1(7) . . ?
C19 C18 C17 117.9(6) . . ?
C19 C18 C27' 124(2) . . ?
C17 C18 C27' 118(2) . . ?
C19 C18 C27 119.7(12) . . ?
C17 C18 C27 122.4(13) . . ?
C18 C19 C20 123.1(7) . . ?
C19 C20 C15 118.8(6) . . ?
C19 C20 C21 119.6(6) . . ?
C15 C20 C21 121.6(6) . . ?
C23 C21 C20 113.0(7) . . ?
C23 C21 C22 111.4(8) . . ?
C20 C21 C22 111.3(6) . . ?
C25 C24 C16 106(2) . . ?
C25 C24 C26 113.6(17) . . ?
C16 C24 C26 107.7(17) . . ?
C25' C24' C26' 109.5(15) . . ?
C25' C24' C16 119(2) . . ?
C26' C24' C16 112.8(16) . . ?
C29 C27 C28 118.9(15) . . ?
C29 C27 C18 112(2) . . ?
C28 C27 C18 110.8(14) . . ?
C29' C27' C28' 118(2) . . ?
C29' C27' C18 112(3) . . ?
C28' C27' C18 116(3) . . ?
N2 C30 C31 114.8(5) . . ?
C32 C31 C36 121.8(6) . . ?
C32 C31 C30 119.4(7) . . ?
C36 C31 C30 118.9(7) . . ?
C31 C32 C33 117.9(7) . . ?
C31 C32 C43' 117.6(10) . . ?
C33 C32 C43' 124.3(11) . . ?
C31 C32 C43 128.1(17) . . ?
C33 C32 C43 113.7(18) . . ?
C34 C33 C32 121.7(8) . . ?
C35 C34 C33 118.3(7) . . ?
C35 C34 C40' 113.7(13) . . ?
C33 C34 C40' 128.0(14) . . ?
C35 C34 C40 127.0(11) . . ?
C33 C34 C40 113.5(12) . . ?
C34 C35 C36 123.2(7) . . ?
C31 C36 C35 117.1(7) . . ?
C31 C36 C37 123.4(7) . . ?
C35 C36 C37 119.3(7) . . ?
C38 C37 C39 111.6(10) . . ?
C38 C37 C36 112.3(9) . . ?
C39 C37 C36 114.2(8) . . ?
C41 C40 C42 111.2(17) . . ?
C41 C40 C34 104.9(18) . . ?
C42 C40 C34 114.1(13) . . ?
C41' C40' C42' 108(2) . . ?
C41' C40' C34 117(2) . . ?
C42' C40' C34 108.9(19) . . ?
C32 C43 C45 121(2) . . ?
C32 C43 C44 116(3) . . ?
C45 C43 C44 105.0(18) . . ?
C45' C43' C32 112.5(14) . . ?
C45' C43' C44' 110.2(15) . . ?
C32 C43' C44' 106.3(17) . . ?
N3 C46 N2 107.6(4) . . ?
N3 C46 Pd1 126.5(4) . . ?
N2 C46 Pd1 125.8(4) . . ?
C5 N1 C4 117.2(5) . . ?
C5 N1 Pd1 121.9(4) . . ?
C4 N1 Pd1 120.8(4) . . ?
C46 N2 C6 109.7(4) . . ?
C46 N2 C30 119.4(4) . . ?
C6 N2 C30 130.6(4) . . ?
C46 N3 C7 109.9(4) . . ?
C46 N3 C14 118.9(4) . . ?
C7 N3 C14 131.1(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
C5 C1 C2 C3 0.3(10) . . . . ?
Cl3 C1 C2 C3 -179.5(5) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
C2 C3 C4 N1 0.8(10) . . . . ?
C2 C1 C5 N1 0.1(10) . . . . ?
Cl3 C1 C5 N1 179.9(5) . . . . ?
C11 C6 C7 C8 1.9(8) . . . . ?
N2 C6 C7 C8 179.7(5) . . . . ?
C11 C6 C7 N3 -176.1(5) . . . . ?
N2 C6 C7 N3 1.7(5) . . . . ?
C6 C7 C8 C9 -1.1(8) . . . . ?
N3 C7 C8 C9 176.2(5) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C7 C8 C9 C13 178.1(5) . . . . ?
C8 C9 C10 C11 1.6(9) . . . . ?
C13 C9 C10 C11 -177.2(6) . . . . ?
C8 C9 C10 C12 -177.5(5) . . . . ?
C13 C9 C10 C12 3.8(9) . . . . ?
C9 C10 C11 C6 -0.8(9) . . . . ?
C12 C10 C11 C6 178.3(5) . . . . ?
C7 C6 C11 C10 -0.9(8) . . . . ?
N2 C6 C11 C10 -178.1(5) . . . . ?
N3 C14 C15 C16 -91.4(7) . . . . ?
N3 C14 C15 C20 86.7(7) . . . . ?
C20 C15 C16 C17 0.1(10) . . . . ?
C14 C15 C16 C17 178.2(6) . . . . ?
C20 C15 C16 C24 -172.2(13) . . . . ?
C14 C15 C16 C24 5.9(15) . . . . ?
C20 C15 C16 C24' 175.5(12) . . . . ?
C14 C15 C16 C24' -6.4(14) . . . . ?
C15 C16 C17 C18 -0.4(11) . . . . ?
C24 C16 C17 C18 171.8(14) . . . . ?
C24' C16 C17 C18 -176.1(13) . . . . ?
C16 C17 C18 C19 1.4(12) . . . . ?
C16 C17 C18 C27' -176.8(19) . . . . ?
C16 C17 C18 C27 -175.5(12) . . . . ?
C17 C18 C19 C20 -2.1(12) . . . . ?
C27' C18 C19 C20 176(2) . . . . ?
C27 C18 C19 C20 174.9(12) . . . . ?
C18 C19 C20 C15 1.8(11) . . . . ?
C18 C19 C20 C21 -178.2(7) . . . . ?
C16 C15 C20 C19 -0.7(9) . . . . ?
C14 C15 C20 C19 -178.9(6) . . . . ?
C16 C15 C20 C21 179.3(6) . . . . ?
C14 C15 C20 C21 1.1(9) . . . . ?
C19 C20 C21 C23 42.2(10) . . . . ?
C15 C20 C21 C23 -137.8(8) . . . . ?
C19 C20 C21 C22 -83.9(8) . . . . ?
C15 C20 C21 C22 96.1(8) . . . . ?
C17 C16 C24 C25 76(2) . . . . ?
C15 C16 C24 C25 -111.7(19) . . . . ?
C17 C16 C24 C26 -45(3) . . . . ?
C15 C16 C24 C26 127(2) . . . . ?
C17 C16 C24' C25' 35(3) . . . . ?
C15 C16 C24' C25' -141(2) . . . . ?
C17 C16 C24' C26' -96(2) . . . . ?
C15 C16 C24' C26' 89(2) . . . . ?
C19 C18 C27 C29 130(2) . . . . ?
C17 C18 C27 C29 -53(3) . . . . ?
C19 C18 C27 C28 -95(2) . . . . ?
C17 C18 C27 C28 82(2) . . . . ?
C19 C18 C27' C29' 91(4) . . . . ?
C17 C18 C27' C29' -91(4) . . . . ?
C19 C18 C27' C28' -130(4) . . . . ?
C17 C18 C27' C28' 48(5) . . . . ?
N2 C30 C31 C32 81.9(8) . . . . ?
N2 C30 C31 C36 -99.3(7) . . . . ?
C36 C31 C32 C33 -1.5(11) . . . . ?
C30 C31 C32 C33 177.1(7) . . . . ?
C36 C31 C32 C43' -178.0(11) . . . . ?
C30 C31 C32 C43' 0.7(13) . . . . ?
C36 C31 C32 C43 172.9(19) . . . . ?
C30 C31 C32 C43 -8(2) . . . . ?
C31 C32 C33 C34 1.2(13) . . . . ?
C43' C32 C33 C34 177.4(12) . . . . ?
C43 C32 C33 C34 -174.0(16) . . . . ?
C32 C33 C34 C35 -0.7(14) . . . . ?
C32 C33 C34 C40' 179.9(19) . . . . ?
C32 C33 C34 C40 167.2(12) . . . . ?
C33 C34 C35 C36 0.6(14) . . . . ?
C40' C34 C35 C36 -180.0(16) . . . . ?
C40 C34 C35 C36 -165.6(13) . . . . ?
C32 C31 C36 C35 1.4(10) . . . . ?
C30 C31 C36 C35 -177.3(6) . . . . ?
C32 C31 C36 C37 -174.0(7) . . . . ?
C30 C31 C36 C37 7.3(10) . . . . ?
C34 C35 C36 C31 -0.9(12) . . . . ?
C34 C35 C36 C37 174.7(8) . . . . ?
C31 C36 C37 C38 -96.4(10) . . . . ?
C35 C36 C37 C38 88.3(11) . . . . ?
C31 C36 C37 C39 135.3(9) . . . . ?
C35 C36 C37 C39 -40.0(11) . . . . ?
C35 C34 C40 C41 -71(2) . . . . ?
C33 C34 C40 C41 122.2(17) . . . . ?
C35 C34 C40 C42 51(3) . . . . ?
C33 C34 C40 C42 -115.8(17) . . . . ?
C35 C34 C40' C41' -46(3) . . . . ?
C33 C34 C40' C41' 133(3) . . . . ?
C35 C34 C40' C42' -169(2) . . . . ?
C33 C34 C40' C42' 10(3) . . . . ?
C31 C32 C43 C45 146(3) . . . . ?
C33 C32 C43 C45 -40(4) . . . . ?
C31 C32 C43 C44 -85(4) . . . . ?
C33 C32 C43 C44 89(3) . . . . ?
C31 C32 C43' C45' 110.9(18) . . . . ?
C33 C32 C43' C45' -65(2) . . . . ?
C31 C32 C43' C44' -128.4(17) . . . . ?
C33 C32 C43' C44' 55(2) . . . . ?
C1 C5 N1 C4 -0.1(9) . . . . ?
C1 C5 N1 Pd1 176.4(4) . . . . ?
C3 C4 N1 C5 -0.3(9) . . . . ?
C3 C4 N1 Pd1 -176.9(5) . . . . ?
N3 C46 N2 C6 1.2(5) . . . . ?
Pd1 C46 N2 C6 -174.7(3) . . . . ?
N3 C46 N2 C30 -174.1(5) . . . . ?
Pd1 C46 N2 C30 10.0(7) . . . . ?
C7 C6 N2 C46 -1.9(6) . . . . ?
C11 C6 N2 C46 175.6(6) . . . . ?
C7 C6 N2 C30 172.7(6) . . . . ?
C11 C6 N2 C30 -9.8(10) . . . . ?
C31 C30 N2 C46 -164.1(5) . . . . ?
C31 C30 N2 C6 21.7(10) . . . . ?
N2 C46 N3 C7 -0.1(5) . . . . ?
Pd1 C46 N3 C7 175.8(3) . . . . ?
N2 C46 N3 C14 -176.3(4) . . . . ?
Pd1 C46 N3 C14 -0.4(7) . . . . ?
C6 C7 N3 C46 -1.1(6) . . . . ?
C8 C7 N3 C46 -178.7(6) . . . . ?
C6 C7 N3 C14 174.6(5) . . . . ?
C8 C7 N3 C14 -3.0(10) . . . . ?
C15 C14 N3 C46 179.9(5) . . . . ?
C15 C14 N3 C7 4.6(8) . . . . ?

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
_geom_hbond_publ_flag
C4 H4 Cl1 0.93 2.60 3.194(6) 121.9 . yes
C5 H5 Cl2 0.93 2.70 3.306(6) 123.8 . yes
C14 H14A Cl1 0.97 2.91 3.591(6) 128.1 . yes

_refine_diff_density_max         0.594
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.070

