# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1007363'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H40 Cl N3 O Pd'
_chemical_formula_sum            'C37 H40 Cl N3 O Pd'
_chemical_formula_weight         684.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7837(11)
_cell_length_b                   10.6465(13)
_cell_length_c                   18.771(2)
_cell_angle_alpha                89.854(2)
_cell_angle_beta                 86.654(2)
_cell_angle_gamma                73.432(2)
_cell_volume                     1679.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6969
_cell_measurement_theta_min      2.6640
_cell_measurement_theta_max      28.3165

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_T_max  0.8954
_exptl_absorpt_process_details   SADABS

_exptl_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8604
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5856
_reflns_number_gt                5433
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.4303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5856
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.565337(18) 0.710181(14) 0.746056(7) 0.03373(7) Uani 1 1 d U . .
Cl1 Cl 0.33172(7) 0.84769(6) 0.79251(3) 0.05321(15) Uani 1 1 d . . .
N1 N 0.5691(2) 0.89027(18) 0.62192(9) 0.0460(5) Uani 1 1 d . . .
N2 N 0.6225(2) 0.96943(17) 0.71880(9) 0.0436(4) Uani 1 1 d . . .
N3 N 0.5412(2) 0.55753(17) 0.80836(9) 0.0373(4) Uani 1 1 d . . .
O1 O 0.76843(19) 0.59716(15) 0.69813(9) 0.0491(4) Uani 1 1 d . . .
C1 C 0.5895(2) 0.8634(2) 0.69175(11) 0.0372(4) Uani 1 1 d U . .
C2 C 0.5896(4) 1.0115(3) 0.60629(14) 0.0675(8) Uani 1 1 d . . .
H2 H 0.5810 1.0515 0.5620 0.081 Uiso 1 1 calc R . .
C3 C 0.6240(4) 1.0602(3) 0.66652(14) 0.0653(8) Uani 1 1 d . . .
H3 H 0.6450 1.1403 0.6722 0.078 Uiso 1 1 calc R . .
C4 C 0.5399(3) 0.8048(2) 0.56828(11) 0.0442(5) Uani 1 1 d . . .
C5 C 0.6682(3) 0.7291(3) 0.52661(12) 0.0527(6) Uani 1 1 d . . .
C6 C 0.6370(4) 0.6540(3) 0.47216(13) 0.0628(7) Uani 1 1 d . . .
H6 H 0.7218 0.6017 0.4439 0.075 Uiso 1 1 calc R . .
C7 C 0.4853(4) 0.6542(3) 0.45844(13) 0.0595(7) Uani 1 1 d . . .
C8 C 0.3614(3) 0.7297(3) 0.50125(13) 0.0594(7) Uani 1 1 d . . .
H8 H 0.2584 0.7286 0.4928 0.071 Uiso 1 1 calc R . .
C9 C 0.3835(3) 0.8080(2) 0.55696(12) 0.0510(6) Uani 1 1 d . . .
C10 C 0.8363(4) 0.7271(4) 0.53989(16) 0.0783(9) Uani 1 1 d . . .
H10A H 0.8492 0.8126 0.5317 0.117 Uiso 1 1 calc R . .
H10B H 0.9090 0.6647 0.5081 0.117 Uiso 1 1 calc R . .
H10C H 0.8577 0.7028 0.5884 0.117 Uiso 1 1 calc R . .
C11 C 0.2454(4) 0.8934(4) 0.60071(17) 0.0807(9) Uani 1 1 d . . .
H11A H 0.1481 0.8845 0.5836 0.121 Uiso 1 1 calc R . .
H11B H 0.2466 0.9831 0.5970 0.121 Uiso 1 1 calc R . .
H11C H 0.2528 0.8676 0.6497 0.121 Uiso 1 1 calc R . .
C12 C 0.4562(5) 0.5729(3) 0.39732(15) 0.0904(11) Uani 1 1 d . . .
H12A H 0.4857 0.6068 0.3528 0.136 Uiso 1 1 calc R . .
H12B H 0.3455 0.5768 0.3987 0.136 Uiso 1 1 calc R . .
H12C H 0.5190 0.4835 0.4017 0.136 Uiso 1 1 calc R . .
C13 C 0.6609(3) 0.9831(2) 0.79150(11) 0.0415(5) Uani 1 1 d . . .
C14 C 0.8108(3) 0.9126(2) 0.81174(13) 0.0464(5) Uani 1 1 d . . .
C15 C 0.8448(3) 0.9237(2) 0.88239(13) 0.0532(6) Uani 1 1 d . . .
H15 H 0.9444 0.8775 0.8970 0.064 Uiso 1 1 calc R . .
C16 C 0.7356(3) 1.0012(2) 0.93149(13) 0.0524(6) Uani 1 1 d . . .
C17 C 0.5916(3) 1.0731(2) 0.90780(13) 0.0532(6) Uani 1 1 d . . .
H17 H 0.5188 1.1282 0.9402 0.064 Uiso 1 1 calc R . .
C18 C 0.5500(3) 1.0673(2) 0.83823(13) 0.0475(5) Uani 1 1 d . . .
C19 C 0.9327(3) 0.8289(3) 0.75902(16) 0.0694(8) Uani 1 1 d . . .
H19A H 0.9036 0.7509 0.7484 0.104 Uiso 1 1 calc R . .
H19B H 1.0350 0.8053 0.7790 0.104 Uiso 1 1 calc R . .
H19C H 0.9373 0.8769 0.7160 0.104 Uiso 1 1 calc R . .
C20 C 0.3909(3) 1.1493(3) 0.81605(16) 0.0692(8) Uani 1 1 d . . .
H20A H 0.3243 1.0938 0.8081 0.104 Uiso 1 1 calc R . .
H20B H 0.4052 1.1941 0.7728 0.104 Uiso 1 1 calc R . .
H20C H 0.3416 1.2123 0.8531 0.104 Uiso 1 1 calc R . .
C21 C 0.7713(4) 1.0078(3) 1.00850(14) 0.0743(8) Uani 1 1 d . . .
H21A H 0.8196 0.9210 1.0250 0.111 Uiso 1 1 calc R . .
H21B H 0.6743 1.0464 1.0365 0.111 Uiso 1 1 calc R . .
H21C H 0.8429 1.0603 1.0131 0.111 Uiso 1 1 calc R . .
C22 C 0.8345(3) 0.4730(2) 0.70842(12) 0.0436(5) Uani 1 1 d . . .
C23 C 0.9747(3) 0.4109(3) 0.66711(14) 0.0578(6) Uani 1 1 d . . .
H23 H 1.0155 0.4601 0.6341 0.069 Uiso 1 1 calc R . .
C24 C 1.0533(3) 0.2805(3) 0.67378(16) 0.0674(8) Uani 1 1 d . . .
H24 H 1.1446 0.2430 0.6448 0.081 Uiso 1 1 calc R . .
C25 C 0.9986(4) 0.2040(3) 0.72298(16) 0.0666(7) Uani 1 1 d . . .
H25 H 1.0531 0.1160 0.7279 0.080 Uiso 1 1 calc R . .
C26 C 0.8634(3) 0.2603(2) 0.76402(14) 0.0537(6) Uani 1 1 d . . .
H26 H 0.8263 0.2092 0.7971 0.064 Uiso 1 1 calc R . .
C27 C 0.7777(3) 0.3936(2) 0.75809(11) 0.0416(5) Uani 1 1 d . . .
C28 C 0.6393(3) 0.4415(2) 0.80490(11) 0.0407(5) Uani 1 1 d . . .
H28 H 0.6171 0.3814 0.8369 0.049 Uiso 1 1 calc R . .
C29 C 0.4175(3) 0.5807(2) 0.86495(11) 0.0403(5) Uani 1 1 d . . .
C30 C 0.4466(3) 0.6287(2) 0.93018(12) 0.0433(5) Uani 1 1 d . . .
C31 C 0.3262(3) 0.6527(2) 0.98369(13) 0.0534(6) Uani 1 1 d . . .
H31 H 0.3447 0.6818 1.0281 0.064 Uiso 1 1 calc R . .
C32 C 0.1790(3) 0.6344(3) 0.97307(15) 0.0590(7) Uani 1 1 d . . .
C33 C 0.1545(3) 0.5903(3) 0.90732(16) 0.0595(7) Uani 1 1 d . . .
H33 H 0.0556 0.5789 0.8995 0.071 Uiso 1 1 calc R . .
C34 C 0.2722(3) 0.5619(2) 0.85192(13) 0.0484(5) Uani 1 1 d . . .
C35 C 0.6001(3) 0.6593(3) 0.94172(14) 0.0556(6) Uani 1 1 d . . .
H35A H 0.6870 0.5928 0.9190 0.083 Uiso 1 1 calc R . .
H35B H 0.6144 0.6618 0.9920 0.083 Uiso 1 1 calc R . .
H35C H 0.5970 0.7429 0.9216 0.083 Uiso 1 1 calc R . .
C36 C 0.2395(3) 0.5179(3) 0.78011(16) 0.0659(7) Uani 1 1 d . . .
H36A H 0.1325 0.5117 0.7811 0.099 Uiso 1 1 calc R . .
H36B H 0.3126 0.4336 0.7683 0.099 Uiso 1 1 calc R . .
H36C H 0.2526 0.5801 0.7449 0.099 Uiso 1 1 calc R . .
C37 C 0.0511(4) 0.6635(3) 1.03294(18) 0.0857(10) Uani 1 1 d . . .
H37A H -0.0496 0.6677 1.0141 0.129 Uiso 1 1 calc R . .
H37B H 0.0454 0.7459 1.0552 0.129 Uiso 1 1 calc R . .
H37C H 0.0759 0.5953 1.0676 0.129 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
Pd1 C1 1.977(2) . ?
Pd1 O1 2.0084(15) . ?
Pd1 N3 2.0521(17) . ?
Pd1 Cl1 2.2801(6) . ?
N1 C1 1.352(3) . ?
N1 C2 1.381(3) . ?
N1 C4 1.441(3) . ?
N2 C1 1.350(3) . ?
N2 C3 1.377(3) . ?
N2 C13 1.442(3) . ?
N3 C28 1.288(3) . ?
N3 C29 1.444(3) . ?
O1 C22 1.302(3) . ?
C2 C3 1.331(4) . ?
C4 C5 1.384(3) . ?
C4 C9 1.393(3) . ?
C5 C6 1.386(4) . ?
C5 C10 1.505(4) . ?
C6 C7 1.371(4) . ?
C7 C8 1.371(4) . ?
C7 C12 1.515(4) . ?
C8 C9 1.396(4) . ?
C9 C11 1.494(4) . ?
C13 C14 1.391(3) . ?
C13 C18 1.388(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.502(3) . ?
C15 C16 1.378(4) . ?
C16 C17 1.377(4) . ?
C16 C21 1.503(3) . ?
C17 C18 1.382(3) . ?
C18 C20 1.503(3) . ?
C22 C23 1.408(3) . ?
C22 C27 1.419(3) . ?
C23 C24 1.373(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.361(4) . ?
C26 C27 1.412(3) . ?
C27 C28 1.426(3) . ?
C29 C34 1.382(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.384(3) . ?
C30 C35 1.502(3) . ?
C31 C32 1.386(4) . ?
C32 C33 1.372(4) . ?
C32 C37 1.510(3) . ?
C33 C34 1.393(4) . ?
C34 C36 1.498(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 O1 90.40(7) . . ?
C1 Pd1 N3 176.29(7) . . ?
O1 Pd1 N3 91.32(7) . . ?
C1 Pd1 Cl1 85.80(6) . . ?
O1 Pd1 Cl1 175.54(5) . . ?
N3 Pd1 Cl1 92.60(5) . . ?
C1 N1 C2 110.52(19) . . ?
C1 N1 C4 126.67(18) . . ?
C2 N1 C4 122.70(18) . . ?
C1 N2 C3 110.87(19) . . ?
C1 N2 C13 124.83(17) . . ?
C3 N2 C13 124.20(19) . . ?
C28 N3 C29 115.88(18) . . ?
C28 N3 Pd1 124.08(15) . . ?
C29 N3 Pd1 119.75(13) . . ?
C22 O1 Pd1 126.96(14) . . ?
N2 C1 N1 104.58(17) . . ?
N2 C1 Pd1 126.22(15) . . ?
N1 C1 Pd1 129.12(15) . . ?
C3 C2 N1 107.1(2) . . ?
C2 C3 N2 107.0(2) . . ?
C5 C4 C9 122.4(2) . . ?
C5 C4 N1 118.4(2) . . ?
C9 C4 N1 119.0(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 120.9(3) . . ?
C4 C5 C10 121.5(2) . . ?
C7 C6 C5 122.3(3) . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 C12 120.6(3) . . ?
C8 C7 C12 121.1(3) . . ?
C7 C8 C9 122.6(3) . . ?
C4 C9 C8 116.7(2) . . ?
C4 C9 C11 122.0(2) . . ?
C8 C9 C11 121.3(3) . . ?
C14 C13 C18 122.3(2) . . ?
C14 C13 N2 118.1(2) . . ?
C18 C13 N2 119.6(2) . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 C19 121.0(2) . . ?
C13 C14 C19 121.4(2) . . ?
C16 C15 C14 122.1(2) . . ?
C15 C16 C17 117.8(2) . . ?
C15 C16 C21 121.5(2) . . ?
C17 C16 C21 120.7(2) . . ?
C16 C17 C18 123.2(2) . . ?
C17 C18 C13 116.9(2) . . ?
C17 C18 C20 120.3(2) . . ?
C13 C18 C20 122.8(2) . . ?
O1 C22 C23 117.8(2) . . ?
O1 C22 C27 125.7(2) . . ?
C23 C22 C27 116.5(2) . . ?
C24 C23 C22 122.3(3) . . ?
C23 C24 C25 120.9(3) . . ?
C26 C25 C24 118.6(2) . . ?
C25 C26 C27 122.3(2) . . ?
C26 C27 C22 119.4(2) . . ?
C26 C27 C28 116.9(2) . . ?
C22 C27 C28 123.7(2) . . ?
N3 C28 C27 128.1(2) . . ?
C34 C29 C30 122.1(2) . . ?
C34 C29 N3 119.6(2) . . ?
C30 C29 N3 118.1(2) . . ?
C31 C30 C29 117.7(2) . . ?
C31 C30 C35 120.6(2) . . ?
C29 C30 C35 121.6(2) . . ?
C30 C31 C32 122.0(2) . . ?
C33 C32 C31 118.2(2) . . ?
C33 C32 C37 121.9(3) . . ?
C31 C32 C37 120.0(3) . . ?
C32 C33 C34 122.4(2) . . ?
C29 C34 C33 117.6(2) . . ?
C29 C34 C36 121.5(2) . . ?
C33 C34 C36 120.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1007366'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Cl N3 O Pd'
_chemical_formula_sum            'C46 H58 Cl N3 O Pd'
_chemical_formula_weight         810.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.632(7)
_cell_length_b                   12.701(7)
_cell_length_c                   16.240(10)
_cell_angle_alpha                84.326(11)
_cell_angle_beta                 69.130(9)
_cell_angle_gamma                81.438(10)
_cell_volume                     2214(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3209
_cell_measurement_theta_min      2.6707
_cell_measurement_theta_max      23.6331

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_process_details   SADABS

_exptl_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10993
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7670
_reflns_number_gt                4910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7670
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.99361(4) 0.70073(3) 0.72551(3) 0.04147(19) Uani 1 1 d . . .
Cl1 Cl 1.00974(16) 0.87437(12) 0.67290(12) 0.0626(5) Uani 1 1 d . . .
N1 N 0.7501(4) 0.7205(3) 0.6887(3) 0.0420(11) Uani 1 1 d . . .
N2 N 0.7264(4) 0.7970(4) 0.8083(3) 0.0424(12) Uani 1 1 d . . .
N3 N 1.1830(4) 0.6696(4) 0.7085(3) 0.0421(12) Uani 1 1 d . . .
O1 O 0.9709(4) 0.5468(3) 0.7716(3) 0.0531(11) Uani 1 1 d . . .
C1 C 0.8128(5) 0.7374(4) 0.7431(3) 0.0346(13) Uani 1 1 d . . .
C2 C 0.6295(6) 0.7705(5) 0.7195(4) 0.0538(16) Uani 1 1 d . . .
H2 H 0.5704 0.7715 0.6930 0.065 Uiso 1 1 calc R . .
C3 C 0.6133(6) 0.8166(5) 0.7930(5) 0.0587(18) Uani 1 1 d . . .
H3 H 0.5406 0.8549 0.8281 0.070 Uiso 1 1 calc R . .
C4 C 0.7949(5) 0.6516(4) 0.6143(4) 0.0439(14) Uani 1 1 d . . .
C5 C 0.8484(6) 0.6958(5) 0.5288(4) 0.0512(16) Uani 1 1 d . . .
C6 C 0.8809(7) 0.6282(6) 0.4591(4) 0.0639(19) Uani 1 1 d . . .
H6 H 0.9165 0.6550 0.4015 0.077 Uiso 1 1 calc R . .
C7 C 0.8614(7) 0.5227(6) 0.4741(5) 0.068(2) Uani 1 1 d . . .
H7 H 0.8859 0.4787 0.4268 0.082 Uiso 1 1 calc R . .
C8 C 0.8057(7) 0.4816(5) 0.5586(5) 0.0610(18) Uani 1 1 d . . .
H8 H 0.7918 0.4105 0.5676 0.073 Uiso 1 1 calc R . .
C9 C 0.7700(6) 0.5451(5) 0.6306(4) 0.0484(15) Uani 1 1 d . . .
C10 C 0.8671(6) 0.8151(5) 0.5100(5) 0.0603(18) Uani 1 1 d . . .
H10 H 0.8501 0.8463 0.5666 0.072 Uiso 1 1 calc R . .
C11 C 0.7742(10) 0.8744(7) 0.4682(7) 0.111(3) Uani 1 1 d . . .
H11A H 0.7833 0.9490 0.4604 0.166 Uiso 1 1 calc R . .
H11B H 0.6913 0.8648 0.5062 0.166 Uiso 1 1 calc R . .
H11C H 0.7901 0.8462 0.4119 0.166 Uiso 1 1 calc R . .
C12 C 1.0004(8) 0.8291(6) 0.4523(6) 0.103(3) Uani 1 1 d . . .
H12A H 1.0175 0.8038 0.3949 0.154 Uiso 1 1 calc R . .
H12B H 1.0562 0.7891 0.4788 0.154 Uiso 1 1 calc R . .
H12C H 1.0115 0.9032 0.4470 0.154 Uiso 1 1 calc R . .
C13 C 0.7020(6) 0.4996(5) 0.7238(4) 0.0566(17) Uani 1 1 d . . .
H13 H 0.7171 0.5406 0.7663 0.068 Uiso 1 1 calc R . .
C14 C 0.5603(7) 0.5132(7) 0.7425(6) 0.098(3) Uani 1 1 d . . .
H14A H 0.5315 0.5873 0.7358 0.146 Uiso 1 1 calc R . .
H14B H 0.5184 0.4872 0.8017 0.146 Uiso 1 1 calc R . .
H14C H 0.5434 0.4735 0.7017 0.146 Uiso 1 1 calc R . .
C15 C 0.7468(8) 0.3818(5) 0.7386(6) 0.083(2) Uani 1 1 d . . .
H15A H 0.7146 0.3384 0.7088 0.125 Uiso 1 1 calc R . .
H15B H 0.7180 0.3626 0.8006 0.125 Uiso 1 1 calc R . .
H15C H 0.8357 0.3706 0.7156 0.125 Uiso 1 1 calc R . .
C16 C 0.7408(5) 0.8312(4) 0.8869(4) 0.0437(15) Uani 1 1 d . . .
C17 C 0.7383(6) 0.9405(5) 0.8947(4) 0.0579(18) Uani 1 1 d . . .
C18 C 0.7399(8) 0.9714(6) 0.9755(6) 0.082(3) Uani 1 1 d . . .
H18 H 0.7388 1.0431 0.9833 0.098 Uiso 1 1 calc R . .
C19 C 0.7431(8) 0.8977(7) 1.0424(5) 0.088(3) Uani 1 1 d . . .
H19 H 0.7432 0.9199 1.0952 0.105 Uiso 1 1 calc R . .
C20 C 0.7462(7) 0.7913(6) 1.0320(5) 0.076(2) Uani 1 1 d . . .
H20 H 0.7510 0.7424 1.0776 0.091 Uiso 1 1 calc R . .
C21 C 0.7424(6) 0.7545(5) 0.9552(4) 0.0531(16) Uani 1 1 d . . .
C22 C 0.7342(8) 1.0261(5) 0.8206(5) 0.080(2) Uani 1 1 d . . .
H22 H 0.7500 0.9892 0.7667 0.095 Uiso 1 1 calc R . .
C23 C 0.8400(9) 1.0985(6) 0.8022(6) 0.111(4) Uani 1 1 d . . .
H23A H 0.8411 1.1477 0.7532 0.166 Uiso 1 1 calc R . .
H23B H 0.9185 1.0546 0.7886 0.166 Uiso 1 1 calc R . .
H23C H 0.8252 1.1373 0.8536 0.166 Uiso 1 1 calc R . .
C24 C 0.6059(10) 1.0927(7) 0.8432(7) 0.121(4) Uani 1 1 d . . .
H24A H 0.5443 1.0467 0.8501 0.181 Uiso 1 1 calc R . .
H24B H 0.6066 1.1453 0.7963 0.181 Uiso 1 1 calc R . .
H24C H 0.5869 1.1275 0.8971 0.181 Uiso 1 1 calc R . .
C25 C 0.7411(8) 0.6354(5) 0.9485(5) 0.073(2) Uani 1 1 d . . .
H25 H 0.7702 0.6212 0.8857 0.087 Uiso 1 1 calc R . .
C26 C 0.8280(13) 0.5647(7) 0.9893(7) 0.143(5) Uani 1 1 d . . .
H26A H 0.9097 0.5862 0.9642 0.214 Uiso 1 1 calc R . .
H26B H 0.8312 0.4916 0.9772 0.214 Uiso 1 1 calc R . .
H26C H 0.7976 0.5721 1.0519 0.214 Uiso 1 1 calc R . .
C27 C 0.6073(11) 0.6098(9) 0.9892(8) 0.158(6) Uani 1 1 d . . .
H27A H 0.5765 0.6219 1.0512 0.237 Uiso 1 1 calc R . .
H27B H 0.6047 0.5365 0.9809 0.237 Uiso 1 1 calc R . .
H27C H 0.5567 0.6548 0.9611 0.237 Uiso 1 1 calc R . .
C28 C 1.0560(6) 0.4682(5) 0.7683(4) 0.0461(15) Uani 1 1 d . . .
C29 C 1.0197(7) 0.3640(5) 0.7985(5) 0.0627(19) Uani 1 1 d . . .
H29 H 0.9358 0.3569 0.8248 0.075 Uiso 1 1 calc R . .
C30 C 1.1037(8) 0.2753(5) 0.7900(5) 0.067(2) Uani 1 1 d . . .
H30 H 1.0759 0.2092 0.8094 0.081 Uiso 1 1 calc R . .
C31 C 1.2302(8) 0.2814(5) 0.7528(5) 0.071(2) Uani 1 1 d . . .
H31 H 1.2867 0.2199 0.7442 0.085 Uiso 1 1 calc R . .
C32 C 1.2706(7) 0.3801(5) 0.7289(5) 0.0603(18) Uani 1 1 d . . .
H32 H 1.3553 0.3849 0.7077 0.072 Uiso 1 1 calc R . .
C33 C 1.1865(6) 0.4753(5) 0.7356(4) 0.0477(15) Uani 1 1 d . . .
C34 C 1.2391(6) 0.5746(5) 0.7144(4) 0.0483(15) Uani 1 1 d . . .
H34 H 1.3237 0.5699 0.7037 0.058 Uiso 1 1 calc R . .
C35 C 1.2561(5) 0.7588(4) 0.6956(4) 0.0451(15) Uani 1 1 d . . .
C36 C 1.3292(6) 0.7914(5) 0.6098(5) 0.0514(16) Uani 1 1 d . . .
C37 C 1.3940(6) 0.8791(5) 0.6009(5) 0.0629(19) Uani 1 1 d . . .
H37 H 1.4439 0.9019 0.5451 0.075 Uiso 1 1 calc R . .
C38 C 1.3848(7) 0.9325(5) 0.6743(6) 0.068(2) Uani 1 1 d . . .
H38 H 1.4268 0.9915 0.6670 0.082 Uiso 1 1 calc R . .
C39 C 1.3134(7) 0.8981(5) 0.7579(6) 0.071(2) Uani 1 1 d . . .
H39 H 1.3091 0.9335 0.8065 0.085 Uiso 1 1 calc R . .
C40 C 1.2478(6) 0.8110(5) 0.7702(5) 0.0612(19) Uani 1 1 d . . .
C41 C 1.3398(8) 0.7339(6) 0.5286(5) 0.072(2) Uani 1 1 d . . .
H41 H 1.2682 0.6943 0.5443 0.087 Uiso 1 1 calc R . .
C42 C 1.4570(10) 0.6533(8) 0.5032(6) 0.124(4) Uani 1 1 d . . .
H42A H 1.5288 0.6906 0.4832 0.187 Uiso 1 1 calc R . .
H42B H 1.4579 0.6115 0.4569 0.187 Uiso 1 1 calc R . .
H42C H 1.4578 0.6074 0.5537 0.187 Uiso 1 1 calc R . .
C43 C 1.3389(10) 0.8101(7) 0.4502(6) 0.101(3) Uani 1 1 d . . .
H43A H 1.2652 0.8604 0.4671 0.151 Uiso 1 1 calc R . .
H43B H 1.3402 0.7704 0.4025 0.151 Uiso 1 1 calc R . .
H43C H 1.4105 0.8475 0.4316 0.151 Uiso 1 1 calc R . .
C44 C 1.1715(8) 0.7722(8) 0.8638(6) 0.093(3) Uani 1 1 d . . .
H44 H 1.1270 0.7148 0.8589 0.112 Uiso 1 1 calc R . .
C45 C 1.2548(12) 0.7279(8) 0.9187(7) 0.129(4) Uani 1 1 d . . .
H45A H 1.3110 0.6681 0.8905 0.193 Uiso 1 1 calc R . .
H45B H 1.2038 0.7056 0.9768 0.193 Uiso 1 1 calc R . .
H45C H 1.3010 0.7825 0.9228 0.193 Uiso 1 1 calc R . .
C46 C 1.0739(9) 0.8648(9) 0.9122(7) 0.130(4) Uani 1 1 d . . .
H46A H 1.1158 0.9204 0.9204 0.195 Uiso 1 1 calc R . .
H46B H 1.0222 0.8382 0.9686 0.195 Uiso 1 1 calc R . .
H46C H 1.0236 0.8926 0.8773 0.195 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
Pd1 C1 2.007(6) . ?
Pd1 O1 2.043(4) . ?
Pd1 N3 2.102(5) . ?
Pd1 Cl1 2.2946(19) . ?
N1 C1 1.378(7) . ?
N1 C2 1.385(8) . ?
N1 C4 1.457(7) . ?
N2 C1 1.370(7) . ?
N2 C3 1.406(8) . ?
N2 C16 1.461(7) . ?
N3 C34 1.294(7) . ?
N3 C35 1.471(7) . ?
O1 C28 1.287(7) . ?
C2 C3 1.323(9) . ?
C4 C5 1.402(8) . ?
C4 C9 1.406(8) . ?
C5 C6 1.397(9) . ?
C5 C10 1.548(9) . ?
C6 C7 1.375(9) . ?
C7 C8 1.380(9) . ?
C8 C9 1.389(9) . ?
C9 C13 1.537(9) . ?
C10 C12 1.526(10) . ?
C10 C11 1.542(11) . ?
C13 C15 1.535(9) . ?
C13 C14 1.552(10) . ?
C16 C17 1.401(8) . ?
C16 C21 1.405(9) . ?
C17 C18 1.412(10) . ?
C17 C22 1.549(10) . ?
C18 C19 1.370(11) . ?
C19 C20 1.371(10) . ?
C20 C21 1.392(9) . ?
C21 C25 1.530(9) . ?
C22 C24 1.540(12) . ?
C22 C23 1.571(12) . ?
C25 C27 1.530(13) . ?
C25 C26 1.534(13) . ?
C28 C33 1.432(9) . ?
C28 C29 1.435(8) . ?
C29 C30 1.360(9) . ?
C30 C31 1.389(10) . ?
C31 C32 1.375(9) . ?
C32 C33 1.424(9) . ?
C33 C34 1.442(8) . ?
C35 C40 1.404(9) . ?
C35 C36 1.408(8) . ?
C36 C37 1.404(8) . ?
C36 C41 1.529(9) . ?
C37 C38 1.392(10) . ?
C38 C39 1.383(10) . ?
C39 C40 1.395(9) . ?
C40 C44 1.537(11) . ?
C41 C43 1.524(11) . ?
C41 C42 1.530(12) . ?
C44 C45 1.550(14) . ?
C44 C46 1.561(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 O1 92.18(18) . . ?
C1 Pd1 N3 177.36(19) . . ?
O1 Pd1 N3 90.04(17) . . ?
C1 Pd1 Cl1 85.10(14) . . ?
O1 Pd1 Cl1 177.17(13) . . ?
N3 Pd1 Cl1 92.70(13) . . ?
C1 N1 C2 110.5(5) . . ?
C1 N1 C4 126.8(5) . . ?
C2 N1 C4 122.4(5) . . ?
C1 N2 C3 110.2(5) . . ?
C1 N2 C16 127.3(5) . . ?
C3 N2 C16 122.4(5) . . ?
C34 N3 C35 116.8(5) . . ?
C34 N3 Pd1 123.3(4) . . ?
C35 N3 Pd1 119.7(4) . . ?
C28 O1 Pd1 127.6(4) . . ?
N2 C1 N1 104.1(5) . . ?
N2 C1 Pd1 126.5(4) . . ?
N1 C1 Pd1 129.0(4) . . ?
C3 C2 N1 108.0(6) . . ?
C2 C3 N2 107.2(5) . . ?
C5 C4 C9 122.3(5) . . ?
C5 C4 N1 119.4(5) . . ?
C9 C4 N1 117.9(5) . . ?
C6 C5 C4 117.2(6) . . ?
C6 C5 C10 120.2(6) . . ?
C4 C5 C10 122.5(5) . . ?
C7 C6 C5 121.2(6) . . ?
C6 C7 C8 120.6(6) . . ?
C7 C8 C9 120.9(6) . . ?
C8 C9 C4 117.7(6) . . ?
C8 C9 C13 120.2(5) . . ?
C4 C9 C13 122.0(5) . . ?
C12 C10 C11 111.4(7) . . ?
C12 C10 C5 111.4(6) . . ?
C11 C10 C5 110.4(6) . . ?
C15 C13 C9 113.0(6) . . ?
C15 C13 C14 109.3(6) . . ?
C9 C13 C14 110.1(6) . . ?
C17 C16 C21 123.1(6) . . ?
C17 C16 N2 118.2(6) . . ?
C21 C16 N2 118.3(5) . . ?
C16 C17 C18 116.5(7) . . ?
C16 C17 C22 123.6(6) . . ?
C18 C17 C22 119.8(6) . . ?
C19 C18 C17 121.2(7) . . ?
C18 C19 C20 120.5(7) . . ?
C19 C20 C21 121.9(7) . . ?
C20 C21 C16 116.7(6) . . ?
C20 C21 C25 119.7(6) . . ?
C16 C21 C25 123.6(6) . . ?
C24 C22 C17 111.5(6) . . ?
C24 C22 C23 111.6(7) . . ?
C17 C22 C23 109.9(8) . . ?
C27 C25 C21 108.9(7) . . ?
C27 C25 C26 112.4(9) . . ?
C21 C25 C26 112.9(7) . . ?
O1 C28 C33 125.3(5) . . ?
O1 C28 C29 118.6(6) . . ?
C33 C28 C29 116.1(6) . . ?
C30 C29 C28 122.4(7) . . ?
C29 C30 C31 121.3(6) . . ?
C32 C31 C30 118.8(7) . . ?
C31 C32 C33 121.9(7) . . ?
C32 C33 C28 119.2(6) . . ?
C32 C33 C34 117.0(6) . . ?
C28 C33 C34 123.7(5) . . ?
N3 C34 C33 128.0(6) . . ?
C40 C35 C36 121.8(5) . . ?
C40 C35 N3 118.3(5) . . ?
C36 C35 N3 119.9(5) . . ?
C37 C36 C35 117.6(6) . . ?
C37 C36 C41 120.4(6) . . ?
C35 C36 C41 122.0(5) . . ?
C38 C37 C36 121.0(7) . . ?
C39 C38 C37 120.2(6) . . ?
C38 C39 C40 120.9(7) . . ?
C39 C40 C35 118.4(6) . . ?
C39 C40 C44 120.1(6) . . ?
C35 C40 C44 121.5(6) . . ?
C43 C41 C36 112.9(6) . . ?
C43 C41 C42 110.3(7) . . ?
C36 C41 C42 109.9(7) . . ?
C40 C44 C45 112.0(7) . . ?
C40 C44 C46 110.2(8) . . ?
C45 C44 C46 110.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.584
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.113
################################################################################END

####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1007362'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Cl N3 Pd'
_chemical_formula_sum            'C46 H58 Cl N3 Pd'
_chemical_formula_weight         794.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   13.430(2)
_cell_length_b                   15.494(3)
_cell_length_c                   21.236(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.812(2)
_cell_angle_gamma                90.00
_cell_volume                     4230.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.3361
_cell_measurement_theta_max      26.8733

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_process_details   SADABS

_exptl_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21212
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7432
_reflns_number_gt                6207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0344P)²+1.2684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7432
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.525148(11) 0.287560(10) 0.199280(7) 0.03211(6) Uani 1 1 d . . .
Cl1 Cl 0.55693(5) 0.39585(4) 0.12918(3) 0.06235(19) Uani 1 1 d . . .
N1 N 0.29607(13) 0.32266(12) 0.14749(8) 0.0362(4) Uani 1 1 d . . .
N2 N 0.35855(12) 0.37765(11) 0.24460(8) 0.0325(4) Uani 1 1 d . . .
N3 N 0.66911(13) 0.22785(11) 0.20930(8) 0.0359(4) Uani 1 1 d . . .
C1 C 0.38674(14) 0.33397(13) 0.19637(9) 0.0314(4) Uani 1 1 d . . .
C2 C 0.21317(16) 0.35655(17) 0.16611(11) 0.0472(6) Uani 1 1 d . . .
H2 H 0.1436 0.3554 0.1415 0.057 Uiso 1 1 calc R . .
C3 C 0.25148(15) 0.39108(16) 0.22576(11) 0.0437(5) Uani 1 1 d . . .
H3 H 0.2137 0.4189 0.2502 0.052 Uiso 1 1 calc R . .
C4 C 0.28702(16) 0.29565(16) 0.08009(10) 0.0417(5) Uani 1 1 d . . .
C5 C 0.27569(19) 0.36100(18) 0.03292(12) 0.0549(6) Uani 1 1 d . . .
C6 C 0.2635(2) 0.3342(2) -0.03194(13) 0.0728(8) Uani 1 1 d . . .
H6 H 0.2561 0.3756 -0.0647 0.087 Uiso 1 1 calc R . .
C7 C 0.2623(2) 0.2489(2) -0.04818(13) 0.0753(9) Uani 1 1 d . . .
H7 H 0.2535 0.2331 -0.0917 0.090 Uiso 1 1 calc R . .
C8 C 0.2740(2) 0.1862(2) -0.00089(13) 0.0635(7) Uani 1 1 d . . .
H8 H 0.2739 0.1284 -0.0127 0.076 Uiso 1 1 calc R . .
C9 C 0.28615(17) 0.20797(16) 0.06478(11) 0.0458(6) Uani 1 1 d . . .
C10 C 0.2714(3) 0.45629(19) 0.04773(14) 0.0742(9) Uani 1 1 d . . .
H10 H 0.2975 0.4635 0.0955 0.089 Uiso 1 1 calc R . .
C11 C 0.1571(3) 0.4889(3) 0.02554(17) 0.1069(13) Uani 1 1 d . . .
H11A H 0.1291 0.4816 -0.0211 0.160 Uiso 1 1 calc R . .
H11B H 0.1553 0.5489 0.0364 0.160 Uiso 1 1 calc R . .
H11C H 0.1164 0.4563 0.0476 0.160 Uiso 1 1 calc R . .
C12 C 0.3394(3) 0.5117(2) 0.01668(19) 0.1125(14) Uani 1 1 d . . .
H12A H 0.4078 0.4870 0.0266 0.169 Uiso 1 1 calc R . .
H12B H 0.3441 0.5692 0.0342 0.169 Uiso 1 1 calc R . .
H12C H 0.3089 0.5136 -0.0301 0.169 Uiso 1 1 calc R . .
C13 C 0.2924(2) 0.13764(16) 0.11519(12) 0.0540(6) Uani 1 1 d . . .
H13 H 0.3160 0.1648 0.1587 0.065 Uiso 1 1 calc R . .
C14 C 0.1845(2) 0.1004(2) 0.10807(17) 0.0872(10) Uani 1 1 d . . .
H14A H 0.1380 0.1462 0.1113 0.131 Uiso 1 1 calc R . .
H14B H 0.1886 0.0591 0.1424 0.131 Uiso 1 1 calc R . .
H14C H 0.1592 0.0726 0.0661 0.131 Uiso 1 1 calc R . .
C15 C 0.3688(3) 0.0665(2) 0.11379(18) 0.0854(10) Uani 1 1 d . . .
H15A H 0.3447 0.0350 0.0733 0.128 Uiso 1 1 calc R . .
H15B H 0.3745 0.0280 0.1501 0.128 Uiso 1 1 calc R . .
H15C H 0.4356 0.0912 0.1171 0.128 Uiso 1 1 calc R . .
C16 C 0.43034(15) 0.42043(14) 0.30081(10) 0.0381(5) Uani 1 1 d . . .
C17 C 0.47734(16) 0.49720(17) 0.28845(12) 0.0468(6) Uani 1 1 d . . .
C18 C 0.54687(19) 0.53767(19) 0.34269(15) 0.0637(8) Uani 1 1 d . . .
H18 H 0.5810 0.5877 0.3365 0.076 Uiso 1 1 calc R . .
C19 C 0.5650(2) 0.5041(2) 0.40483(15) 0.0757(9) Uani 1 1 d . . .
H19 H 0.6123 0.5313 0.4400 0.091 Uiso 1 1 calc R . .
C20 C 0.5151(2) 0.4319(2) 0.41581(13) 0.0667(8) Uani 1 1 d . . .
H20 H 0.5279 0.4114 0.4586 0.080 Uiso 1 1 calc R . .
C21 C 0.44457(18) 0.38743(17) 0.36418(11) 0.0484(6) Uani 1 1 d . . .
C22 C 0.44929(18) 0.54056(17) 0.22154(13) 0.0540(6) Uani 1 1 d . . .
H22 H 0.4235 0.4959 0.1881 0.065 Uiso 1 1 calc R . .
C23 C 0.5409(2) 0.5859(2) 0.20628(16) 0.0774(9) Uani 1 1 d . . .
H23A H 0.5192 0.6077 0.1621 0.116 Uiso 1 1 calc R . .
H23B H 0.5967 0.5455 0.2107 0.116 Uiso 1 1 calc R . .
H23C H 0.5642 0.6328 0.2364 0.116 Uiso 1 1 calc R . .
C24 C 0.3613(2) 0.6054(2) 0.21628(17) 0.0819(9) Uani 1 1 d . . .
H24A H 0.3031 0.5765 0.2246 0.123 Uiso 1 1 calc R . .
H24B H 0.3405 0.6298 0.1729 0.123 Uiso 1 1 calc R . .
H24C H 0.3852 0.6505 0.2481 0.123 Uiso 1 1 calc R . .
C25 C 0.3855(2) 0.31128(17) 0.37988(12) 0.0581(7) Uani 1 1 d . . .
H25 H 0.3574 0.2789 0.3389 0.070 Uiso 1 1 calc R . .
C26 C 0.2919(3) 0.3427(2) 0.40207(15) 0.0794(9) Uani 1 1 d . . .
H26A H 0.3165 0.3736 0.4428 0.119 Uiso 1 1 calc R . .
H26B H 0.2515 0.2939 0.4081 0.119 Uiso 1 1 calc R . .
H26C H 0.2494 0.3802 0.3691 0.119 Uiso 1 1 calc R . .
C27 C 0.4523(3) 0.2491(2) 0.43011(15) 0.0914(11) Uani 1 1 d . . .
H27A H 0.5122 0.2329 0.4168 0.137 Uiso 1 1 calc R . .
H27B H 0.4125 0.1985 0.4328 0.137 Uiso 1 1 calc R . .
H27C H 0.4743 0.2766 0.4724 0.137 Uiso 1 1 calc R . .
C28 C 0.68390(16) 0.16105(14) 0.24615(10) 0.0399(5) Uani 1 1 d . . .
H28 H 0.7456 0.1300 0.2548 0.048 Uiso 1 1 calc R . .
C29 C 0.60215(15) 0.13480(14) 0.27427(10) 0.0365(5) Uani 1 1 d . . .
C30 C 0.51122(16) 0.18704(13) 0.25635(9) 0.0336(5) Uani 1 1 d . . .
C31 C 0.42875(17) 0.15750(15) 0.27807(10) 0.0415(5) Uani 1 1 d . . .
H31 H 0.3665 0.1880 0.2665 0.050 Uiso 1 1 calc R . .
C32 C 0.43681(19) 0.08386(16) 0.31656(11) 0.0487(6) Uani 1 1 d . . .
H32 H 0.3802 0.0668 0.3305 0.058 Uiso 1 1 calc R . .
C33 C 0.5269(2) 0.03538(16) 0.33455(11) 0.0501(6) Uani 1 1 d . . .
H33 H 0.5315 -0.0134 0.3608 0.060 Uiso 1 1 calc R . .
C34 C 0.61041(18) 0.06078(15) 0.31282(11) 0.0468(6) Uani 1 1 d . . .
H34 H 0.6715 0.0286 0.3239 0.056 Uiso 1 1 calc R . .
C35 C 0.74686(15) 0.25209(14) 0.17759(10) 0.0366(5) Uani 1 1 d . . .
C36 C 0.72589(17) 0.23335(15) 0.11051(11) 0.0431(5) Uani 1 1 d . . .
C37 C 0.80139(19) 0.25533(19) 0.08000(12) 0.0551(6) Uani 1 1 d . . .
H37 H 0.7898 0.2435 0.0355 0.066 Uiso 1 1 calc R . .
C38 C 0.8926(2) 0.29424(18) 0.11477(14) 0.0599(7) Uani 1 1 d . . .
H38 H 0.9427 0.3075 0.0938 0.072 Uiso 1 1 calc R . .
C39 C 0.91052(19) 0.31384(17) 0.18044(13) 0.0545(6) Uani 1 1 d . . .
H39 H 0.9724 0.3408 0.2030 0.065 Uiso 1 1 calc R . .
C40 C 0.83787(17) 0.29417(14) 0.21370(11) 0.0414(5) Uani 1 1 d . . .
C41 C 0.62612(18) 0.18849(18) 0.07227(12) 0.0551(7) Uani 1 1 d . . .
H41 H 0.5768 0.1938 0.0982 0.066 Uiso 1 1 calc R . .
C42 C 0.5759(2) 0.2310(3) 0.00564(15) 0.0926(12) Uani 1 1 d . . .
H42A H 0.5664 0.2914 0.0119 0.139 Uiso 1 1 calc R . .
H42B H 0.5096 0.2046 -0.0145 0.139 Uiso 1 1 calc R . .
H42C H 0.6201 0.2235 -0.0223 0.139 Uiso 1 1 calc R . .
C43 C 0.6447(3) 0.0928(2) 0.0652(2) 0.0990(12) Uani 1 1 d . . .
H43A H 0.5805 0.0655 0.0419 0.149 Uiso 1 1 calc R . .
H43B H 0.6708 0.0673 0.1080 0.149 Uiso 1 1 calc R . .
H43C H 0.6946 0.0852 0.0411 0.149 Uiso 1 1 calc R . .
C44 C 0.85545(19) 0.31851(17) 0.28579(12) 0.0508(6) Uani 1 1 d . . .
H44 H 0.8386 0.2676 0.3082 0.061 Uiso 1 1 calc R . .
C45 C 0.9686(2) 0.3434(2) 0.32131(15) 0.0838(10) Uani 1 1 d . . .
H45A H 1.0142 0.2976 0.3166 0.126 Uiso 1 1 calc R . .
H45B H 0.9761 0.3526 0.3671 0.126 Uiso 1 1 calc R . .
H45C H 0.9863 0.3953 0.3024 0.126 Uiso 1 1 calc R . .
C46 C 0.7824(2) 0.39090(19) 0.29293(14) 0.0691(8) Uani 1 1 d . . .
H46A H 0.7983 0.4424 0.2726 0.104 Uiso 1 1 calc R . .
H46B H 0.7912 0.4016 0.3387 0.104 Uiso 1 1 calc R . .
H46C H 0.7117 0.3742 0.2719 0.104 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
Pd1 C1 1.9773(19) . ?
Pd1 C30 2.015(2) . ?
Pd1 N3 2.0980(17) . ?
Pd1 Cl1 2.3625(7) . ?
N1 C1 1.364(2) . ?
N1 C2 1.388(3) . ?
N1 C4 1.462(3) . ?
N2 C1 1.369(2) . ?
N2 C3 1.392(2) . ?
N2 C16 1.459(3) . ?
N3 C28 1.278(3) . ?
N3 C35 1.446(3) . ?
C2 C3 1.334(3) . ?
C4 C9 1.396(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.402(4) . ?
C5 C10 1.514(4) . ?
C6 C7 1.365(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.398(3) . ?
C9 C13 1.513(3) . ?
C10 C12 1.535(5) . ?
C10 C11 1.554(5) . ?
C13 C15 1.513(4) . ?
C13 C14 1.525(4) . ?
C16 C21 1.400(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.403(3) . ?
C17 C22 1.517(3) . ?
C18 C19 1.373(4) . ?
C19 C20 1.359(4) . ?
C20 C21 1.404(3) . ?
C21 C25 1.512(4) . ?
C22 C24 1.530(4) . ?
C22 C23 1.531(3) . ?
C25 C27 1.523(4) . ?
C25 C26 1.543(4) . ?
C28 C29 1.451(3) . ?
C29 C34 1.395(3) . ?
C29 C30 1.422(3) . ?
C30 C31 1.395(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.388(3) . ?
C35 C40 1.402(3) . ?
C35 C36 1.400(3) . ?
C36 C37 1.394(3) . ?
C36 C41 1.519(3) . ?
C37 C38 1.373(4) . ?
C38 C39 1.379(4) . ?
C39 C40 1.394(3) . ?
C40 C44 1.527(3) . ?
C41 C43 1.518(4) . ?
C41 C42 1.529(4) . ?
C44 C46 1.527(4) . ?
C44 C45 1.538(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C30 92.86(8) . . ?
C1 Pd1 N3 173.72(7) . . ?
C30 Pd1 N3 80.87(8) . . ?
C1 Pd1 Cl1 93.53(6) . . ?
C30 Pd1 Cl1 173.23(6) . . ?
N3 Pd1 Cl1 92.75(5) . . ?
C1 N1 C2 110.35(17) . . ?
C1 N1 C4 125.81(17) . . ?
C2 N1 C4 122.73(17) . . ?
C1 N2 C3 110.18(17) . . ?
C1 N2 C16 125.19(16) . . ?
C3 N2 C16 123.41(17) . . ?
C28 N3 C35 119.35(17) . . ?
C28 N3 Pd1 113.25(14) . . ?
C35 N3 Pd1 127.34(13) . . ?
N1 C1 N2 104.70(16) . . ?
N1 C1 Pd1 126.97(14) . . ?
N2 C1 Pd1 128.12(14) . . ?
C3 C2 N1 107.54(18) . . ?
C2 C3 N2 107.21(19) . . ?
C9 C4 C5 123.0(2) . . ?
C9 C4 N1 120.0(2) . . ?
C5 C4 N1 117.0(2) . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 C10 124.0(2) . . ?
C6 C5 C10 119.5(2) . . ?
C7 C6 C5 121.6(3) . . ?
C6 C7 C8 120.7(3) . . ?
C7 C8 C9 120.9(3) . . ?
C4 C9 C8 117.3(2) . . ?
C4 C9 C13 122.7(2) . . ?
C8 C9 C13 119.9(2) . . ?
C5 C10 C12 113.2(3) . . ?
C5 C10 C11 110.3(3) . . ?
C12 C10 C11 110.3(3) . . ?
C15 C13 C9 114.2(2) . . ?
C15 C13 C14 110.7(2) . . ?
C9 C13 C14 110.2(2) . . ?
C21 C16 C17 123.0(2) . . ?
C21 C16 N2 119.6(2) . . ?
C17 C16 N2 117.24(19) . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C22 119.8(2) . . ?
C16 C17 C22 123.1(2) . . ?
C19 C18 C17 120.7(3) . . ?
C20 C19 C18 121.2(3) . . ?
C19 C20 C21 121.7(3) . . ?
C16 C21 C20 116.4(2) . . ?
C16 C21 C25 124.2(2) . . ?
C20 C21 C25 119.3(2) . . ?
C17 C22 C24 109.7(2) . . ?
C17 C22 C23 113.8(2) . . ?
C24 C22 C23 109.6(2) . . ?
C21 C25 C27 114.0(3) . . ?
C21 C25 C26 110.3(2) . . ?
C27 C25 C26 110.7(2) . . ?
N3 C28 C29 118.47(19) . . ?
C34 C29 C30 122.8(2) . . ?
C34 C29 C28 122.05(19) . . ?
C30 C29 C28 115.07(19) . . ?
C31 C30 C29 115.31(19) . . ?
C31 C30 Pd1 132.33(16) . . ?
C29 C30 Pd1 112.27(14) . . ?
C32 C31 C30 122.0(2) . . ?
C33 C32 C31 121.5(2) . . ?
C32 C33 C34 118.8(2) . . ?
C33 C34 C29 119.6(2) . . ?
C40 C35 C36 122.7(2) . . ?
C40 C35 N3 119.92(19) . . ?
C36 C35 N3 117.38(19) . . ?
C37 C36 C35 117.6(2) . . ?
C37 C36 C41 120.7(2) . . ?
C35 C36 C41 121.69(19) . . ?
C38 C37 C36 120.9(2) . . ?
C37 C38 C39 120.5(2) . . ?
C38 C39 C40 121.4(2) . . ?
C39 C40 C35 116.9(2) . . ?
C39 C40 C44 121.7(2) . . ?
C35 C40 C44 121.4(2) . . ?
C43 C41 C36 110.8(2) . . ?
C43 C41 C42 111.7(3) . . ?
C36 C41 C42 112.5(2) . . ?
C46 C44 C40 111.3(2) . . ?
C46 C44 C45 109.9(2) . . ?
C40 C44 C45 113.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1007365'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H52 Cl N3 O Pd'
_chemical_formula_sum            'C43 H52 Cl N3 O Pd'
_chemical_formula_weight         768.73

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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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

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

_cell_length_a                   25.435(6)
_cell_length_b                   15.222(3)
_cell_length_c                   21.271(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.092(4)
_cell_angle_gamma                90.00
_cell_volume                     8235(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.3361
_cell_measurement_theta_max      26.8733

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8569
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_process_details   SADABS

_exptl_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41278
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14473
_reflns_number_gt                11431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0395P)²+2.6948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14473
_refine_ls_number_parameters     905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.629565(7) 0.724209(12) 0.814794(8) 0.03887(6) Uani 1 1 d . . .
Cl1 Cl 0.56184(3) 0.62539(5) 0.80393(4) 0.0639(2) Uani 1 1 d . . .
O1 O 0.68678(7) 0.81608(12) 0.82041(9) 0.0589(5) Uani 1 1 d . . .
N1 N 0.60004(7) 0.82310(13) 0.69527(8) 0.0392(4) Uani 1 1 d . . .
N2 N 0.54829(8) 0.85510(13) 0.77194(9) 0.0412(5) Uani 1 1 d . . .
N3 N 0.66773(8) 0.64310(13) 0.87759(9) 0.0454(5) Uani 1 1 d . . .
C1 C 0.59090(9) 0.80500(15) 0.75683(10) 0.0362(5) Uani 1 1 d . . .
C2 C 0.56351(11) 0.88335(18) 0.67277(12) 0.0540(7) Uani 1 1 d . . .
H2 H 0.5617 0.9054 0.6321 0.065 Uiso 1 1 calc R . .
C3 C 0.53153(11) 0.90367(18) 0.72042(12) 0.0537(7) Uani 1 1 d . . .
H3 H 0.5035 0.9428 0.7193 0.064 Uiso 1 1 calc R . .
C4 C 0.64216(9) 0.78808(16) 0.65626(11) 0.0416(6) Uani 1 1 d . . .
C5 C 0.68448(10) 0.84359(18) 0.64223(13) 0.0523(7) Uani 1 1 d . . .
C6 C 0.72224(12) 0.8109(2) 0.60044(15) 0.0674(8) Uani 1 1 d . . .
H6 H 0.7508 0.8459 0.5896 0.081 Uiso 1 1 calc R . .
C7 C 0.71779(13) 0.7282(2) 0.57514(15) 0.0708(9) Uani 1 1 d . . .
H7 H 0.7434 0.7078 0.5476 0.085 Uiso 1 1 calc R . .
C8 C 0.67619(12) 0.6759(2) 0.59000(13) 0.0630(8) Uani 1 1 d . . .
H8 H 0.6742 0.6199 0.5726 0.076 Uiso 1 1 calc R . .
C9 C 0.63649(10) 0.70378(17) 0.63060(12) 0.0482(6) Uani 1 1 d . . .
C10 C 0.69060(14) 0.9352(2) 0.66951(17) 0.0751(9) Uani 1 1 d . . .
H10 H 0.6644 0.9422 0.7029 0.090 Uiso 1 1 calc R . .
C11 C 0.67969(18) 1.0065(2) 0.6188(2) 0.1179(16) Uani 1 1 d . . .
H11A H 0.7033 0.9984 0.5841 0.177 Uiso 1 1 calc R . .
H11B H 0.6850 1.0637 0.6367 0.177 Uiso 1 1 calc R . .
H11C H 0.6441 1.0013 0.6043 0.177 Uiso 1 1 calc R . .
C12 C 0.74520(16) 0.9491(3) 0.6987(2) 0.1057(14) Uani 1 1 d . . .
H12A H 0.7523 0.9029 0.7282 0.159 Uiso 1 1 calc R . .
H12B H 0.7461 1.0047 0.7199 0.159 Uiso 1 1 calc R . .
H12C H 0.7713 0.9484 0.6661 0.159 Uiso 1 1 calc R . .
C13 C 0.58864(12) 0.64699(19) 0.64238(14) 0.0650(8) Uani 1 1 d . . .
H13 H 0.5733 0.6652 0.6826 0.078 Uiso 1 1 calc R . .
C14 C 0.54827(16) 0.6649(3) 0.5912(2) 0.1209(16) Uani 1 1 d . . .
H14A H 0.5371 0.7250 0.5935 0.181 Uiso 1 1 calc R . .
H14B H 0.5185 0.6270 0.5969 0.181 Uiso 1 1 calc R . .
H14C H 0.5637 0.6539 0.5508 0.181 Uiso 1 1 calc R . .
C15 C 0.60108(18) 0.5490(2) 0.6468(2) 0.1131(15) Uani 1 1 d . . .
H15A H 0.6121 0.5278 0.6064 0.170 Uiso 1 1 calc R . .
H15B H 0.5702 0.5177 0.6600 0.170 Uiso 1 1 calc R . .
H15C H 0.6288 0.5399 0.6768 0.170 Uiso 1 1 calc R . .
C16 C 0.52381(9) 0.86074(16) 0.83347(11) 0.0413(6) Uani 1 1 d . . .
C17 C 0.54795(10) 0.91376(16) 0.87910(12) 0.0447(6) Uani 1 1 d . . .
C18 C 0.52223(11) 0.92127(18) 0.93642(12) 0.0542(7) Uani 1 1 d . . .
H18 H 0.5370 0.9556 0.9680 0.065 Uiso 1 1 calc R . .
C19 C 0.47519(12) 0.87877(19) 0.94741(13) 0.0604(8) Uani 1 1 d . . .
H19 H 0.4588 0.8847 0.9862 0.072 Uiso 1 1 calc R . .
C20 C 0.45247(11) 0.82804(18) 0.90179(13) 0.0556(7) Uani 1 1 d . . .
H20 H 0.4206 0.8004 0.9100 0.067 Uiso 1 1 calc R . .
C21 C 0.47609(10) 0.81695(17) 0.84322(12) 0.0475(6) Uani 1 1 d . . .
C22 C 0.59893(11) 0.9638(2) 0.86746(14) 0.0609(8) Uani 1 1 d . . .
H22 H 0.6176 0.9342 0.8332 0.073 Uiso 1 1 calc R . .
C23 C 0.58701(16) 1.0573(2) 0.8461(2) 0.1135(15) Uani 1 1 d . . .
H23A H 0.5635 1.0557 0.8108 0.170 Uiso 1 1 calc R . .
H23B H 0.6191 1.0858 0.8341 0.170 Uiso 1 1 calc R . .
H23C H 0.5709 1.0892 0.8799 0.170 Uiso 1 1 calc R . .
C24 C 0.63537(13) 0.9646(3) 0.92475(18) 0.1064(14) Uani 1 1 d . . .
H24A H 0.6189 0.9965 0.9583 0.160 Uiso 1 1 calc R . .
H24B H 0.6680 0.9925 0.9138 0.160 Uiso 1 1 calc R . .
H24C H 0.6421 0.9054 0.9380 0.160 Uiso 1 1 calc R . .
C25 C 0.44894(12) 0.7604(2) 0.79374(15) 0.0679(8) Uani 1 1 d . . .
H25 H 0.4747 0.7463 0.7611 0.081 Uiso 1 1 calc R . .
C26 C 0.40401(15) 0.8115(3) 0.7631(2) 0.1082(14) Uani 1 1 d . . .
H26A H 0.3793 0.8290 0.7948 0.162 Uiso 1 1 calc R . .
H26B H 0.3867 0.7749 0.7327 0.162 Uiso 1 1 calc R . .
H26C H 0.4178 0.8627 0.7427 0.162 Uiso 1 1 calc R . .
C27 C 0.42842(15) 0.6732(2) 0.82156(19) 0.0952(12) Uani 1 1 d . . .
H27A H 0.4565 0.6437 0.8431 0.143 Uiso 1 1 calc R . .
H27B H 0.4155 0.6365 0.7883 0.143 Uiso 1 1 calc R . .
H27C H 0.4005 0.6853 0.8506 0.143 Uiso 1 1 calc R . .
C28 C 0.72771(10) 0.81413(17) 0.85816(13) 0.0499(6) Uani 1 1 d . . .
C29 C 0.75881(11) 0.8910(2) 0.86270(16) 0.0680(8) Uani 1 1 d . . .
H29 H 0.7490 0.9405 0.8399 0.082 Uiso 1 1 calc R . .
C30 C 0.80282(12) 0.8946(2) 0.89965(18) 0.0787(10) Uani 1 1 d . . .
H30 H 0.8221 0.9465 0.9017 0.094 Uiso 1 1 calc R . .
C31 C 0.81923(12) 0.8225(2) 0.93401(16) 0.0748(9) Uani 1 1 d . . .
H31 H 0.8498 0.8249 0.9580 0.090 Uiso 1 1 calc R . .
C32 C 0.78968(11) 0.7478(2) 0.93192(14) 0.0618(8) Uani 1 1 d . . .
H32 H 0.8004 0.6993 0.9553 0.074 Uiso 1 1 calc R . .
C33 C 0.74321(10) 0.74130(17) 0.89546(13) 0.0486(6) Uani 1 1 d . . .
C34 C 0.71290(10) 0.66216(17) 0.90248(12) 0.0508(6) Uani 1 1 d . . .
H34 H 0.7276 0.6192 0.9281 0.061 Uiso 1 1 calc R . .
C35 C 0.64526(11) 0.55999(17) 0.89750(12) 0.0511(7) Uani 1 1 d . . .
C36 C 0.65994(12) 0.48246(19) 0.86685(15) 0.0623(8) Uani 1 1 d . . .
C37 C 0.63708(14) 0.4039(2) 0.88757(19) 0.0791(10) Uani 1 1 d . . .
H37 H 0.6467 0.3515 0.8683 0.095 Uiso 1 1 calc R . .
C38 C 0.60073(16) 0.4016(3) 0.9356(2) 0.0876(12) Uani 1 1 d . . .
C39 C 0.58675(14) 0.4795(3) 0.96415(17) 0.0840(11) Uani 1 1 d . . .
H39 H 0.5621 0.4782 0.9964 0.101 Uiso 1 1 calc R . .
C40 C 0.60846(13) 0.5608(2) 0.94625(14) 0.0677(8) Uani 1 1 d . . .
C41 C 0.69767(15) 0.4839(2) 0.81307(17) 0.0850(10) Uani 1 1 d . . .
H41A H 0.6866 0.5272 0.7830 0.128 Uiso 1 1 calc R . .
H41B H 0.6984 0.4272 0.7934 0.128 Uiso 1 1 calc R . .
H41C H 0.7322 0.4984 0.8283 0.128 Uiso 1 1 calc R . .
C42 C 0.59172(16) 0.6452(3) 0.97699(16) 0.0946(12) Uani 1 1 d . . .
H42A H 0.5626 0.6341 1.0045 0.142 Uiso 1 1 calc R . .
H42B H 0.5814 0.6867 0.9453 0.142 Uiso 1 1 calc R . .
H42C H 0.6205 0.6688 1.0009 0.142 Uiso 1 1 calc R . .
C43 C 0.57546(18) 0.3152(3) 0.9562(3) 0.141(2) Uani 1 1 d . . .
H43A H 0.5392 0.3145 0.9436 0.212 Uiso 1 1 calc R . .
H43B H 0.5777 0.3098 1.0011 0.212 Uiso 1 1 calc R . .
H43C H 0.5936 0.2669 0.9369 0.212 Uiso 1 1 calc R . .
Pd2 Pd 0.859346(8) 0.425910(13) 0.700896(9) 0.04699(7) Uani 1 1 d . . .
Cl2 Cl 0.92605(3) 0.52333(5) 0.72298(4) 0.0704(2) Uani 1 1 d . . .
O2 O 0.80152(8) 0.33710(13) 0.68553(11) 0.0747(6) Uani 1 1 d . . .
N4 N 0.94023(8) 0.29117(13) 0.73408(10) 0.0474(5) Uani 1 1 d . . .
N5 N 0.89787(8) 0.32814(14) 0.81734(10) 0.0486(5) Uani 1 1 d . . .
N6 N 0.82458(9) 0.51428(14) 0.64034(10) 0.0510(5) Uani 1 1 d . . .
C44 C 0.89928(10) 0.34112(16) 0.75418(11) 0.0443(6) Uani 1 1 d . . .
C45 C 0.96437(11) 0.24848(18) 0.78411(13) 0.0575(7) Uani 1 1 d . . .
H45 H 0.9933 0.2112 0.7820 0.069 Uiso 1 1 calc R . .
C46 C 0.93797(12) 0.27146(19) 0.83572(13) 0.0600(8) Uani 1 1 d . . .
H46 H 0.9451 0.2530 0.8765 0.072 Uiso 1 1 calc R . .
C47 C 0.95503(11) 0.28032(17) 0.66839(12) 0.0510(6) Uani 1 1 d . . .
C48 C 0.92564(12) 0.22072(19) 0.63171(14) 0.0609(7) Uani 1 1 d . . .
C49 C 0.93921(14) 0.2132(3) 0.56902(16) 0.0857(11) Uani 1 1 d . . .
H49 H 0.9203 0.1755 0.5430 0.103 Uiso 1 1 calc R . .
C50 C 0.98018(16) 0.2606(3) 0.54472(17) 0.1025(14) Uani 1 1 d . . .
H50 H 0.9883 0.2552 0.5023 0.123 Uiso 1 1 calc R . .
C51 C 1.00948(14) 0.3160(3) 0.58171(15) 0.0885(11) Uani 1 1 d . . .
H51 H 1.0376 0.3463 0.5641 0.106 Uiso 1 1 calc R . .
C52 C 0.99780(11) 0.3276(2) 0.64511(13) 0.0608(7) Uani 1 1 d . . .
C53 C 0.88200(15) 0.1636(2) 0.65890(17) 0.0832(10) Uani 1 1 d . . .
H53 H 0.8625 0.1988 0.6896 0.100 Uiso 1 1 calc R . .
C54 C 0.9063(2) 0.0848(3) 0.6934(2) 0.145(2) Uani 1 1 d . . .
H54A H 0.9283 0.0525 0.6650 0.217 Uiso 1 1 calc R . .
H54B H 0.8787 0.0473 0.7086 0.217 Uiso 1 1 calc R . .
H54C H 0.9269 0.1054 0.7282 0.217 Uiso 1 1 calc R . .
C55 C 0.84303(15) 0.1299(3) 0.6095(2) 0.1048(13) Uani 1 1 d . . .
H55A H 0.8319 0.1777 0.5833 0.157 Uiso 1 1 calc R . .
H55B H 0.8130 0.1049 0.6301 0.157 Uiso 1 1 calc R . .
H55C H 0.8597 0.0858 0.5841 0.157 Uiso 1 1 calc R . .
C56 C 1.03265(13) 0.3867(2) 0.68539(15) 0.0734(9) Uani 1 1 d . . .
H56 H 1.0128 0.4030 0.7231 0.088 Uiso 1 1 calc R . .
C57 C 1.08163(14) 0.3359(3) 0.70633(19) 0.1022(13) Uani 1 1 d . . .
H57A H 1.0712 0.2855 0.7304 0.153 Uiso 1 1 calc R . .
H57B H 1.1034 0.3733 0.7317 0.153 Uiso 1 1 calc R . .
H57C H 1.1010 0.3172 0.6700 0.153 Uiso 1 1 calc R . .
C58 C 1.04823(15) 0.4716(3) 0.65116(18) 0.0967(12) Uani 1 1 d . . .
H58A H 1.0689 0.4574 0.6149 0.145 Uiso 1 1 calc R . .
H58B H 1.0684 0.5082 0.6790 0.145 Uiso 1 1 calc R . .
H58C H 1.0171 0.5024 0.6382 0.145 Uiso 1 1 calc R . .
C59 C 0.85799(11) 0.36079(19) 0.86057(12) 0.0535(7) Uani 1 1 d . . .
C60 C 0.81317(13) 0.3078(2) 0.87017(15) 0.0675(8) Uani 1 1 d . . .
C61 C 0.77758(14) 0.3369(3) 0.91523(17) 0.0828(10) Uani 1 1 d . . .
H61 H 0.7478 0.3035 0.9235 0.099 Uiso 1 1 calc R . .
C62 C 0.78533(15) 0.4138(3) 0.94787(16) 0.0882(11) Uani 1 1 d . . .
H62 H 0.7607 0.4316 0.9775 0.106 Uiso 1 1 calc R . .
C63 C 0.82891(14) 0.4645(3) 0.93719(15) 0.0779(10) Uani 1 1 d . . .
H63 H 0.8331 0.5168 0.9593 0.093 Uiso 1 1 calc R . .
C64 C 0.86746(12) 0.4390(2) 0.89333(12) 0.0592(7) Uani 1 1 d . . .
C65 C 0.80346(16) 0.2220(2) 0.8348(2) 0.0948(12) Uani 1 1 d . . .
H65 H 0.8266 0.2216 0.7980 0.114 Uiso 1 1 calc R . .
C66 C 0.8190(2) 0.1430(3) 0.8769(3) 0.177(3) Uani 1 1 d . . .
H66A H 0.8535 0.1527 0.8941 0.265 Uiso 1 1 calc R . .
H66B H 0.8191 0.0903 0.8522 0.265 Uiso 1 1 calc R . .
H66C H 0.7941 0.1372 0.9105 0.265 Uiso 1 1 calc R . .
C67 C 0.74707(18) 0.2127(3) 0.8111(2) 0.1237(17) Uani 1 1 d . . .
H67A H 0.7238 0.2056 0.8462 0.186 Uiso 1 1 calc R . .
H67B H 0.7445 0.1621 0.7842 0.186 Uiso 1 1 calc R . .
H67C H 0.7374 0.2643 0.7879 0.186 Uiso 1 1 calc R . .
C68 C 0.91678(13) 0.4936(2) 0.88527(14) 0.0674(8) Uani 1 1 d . . .
H68 H 0.9338 0.4745 0.8463 0.081 Uiso 1 1 calc R . .
C69 C 0.95530(14) 0.4770(3) 0.93863(18) 0.0956(12) Uani 1 1 d . . .
H69A H 0.9397 0.4946 0.9777 0.143 Uiso 1 1 calc R . .
H69B H 0.9868 0.5104 0.9317 0.143 Uiso 1 1 calc R . .
H69C H 0.9638 0.4156 0.9402 0.143 Uiso 1 1 calc R . .
C70 C 0.90607(17) 0.5927(2) 0.8792(2) 0.1048(13) Uani 1 1 d . . .
H70A H 0.8799 0.6025 0.8474 0.157 Uiso 1 1 calc R . .
H70B H 0.9379 0.6224 0.8677 0.157 Uiso 1 1 calc R . .
H70C H 0.8937 0.6152 0.9187 0.157 Uiso 1 1 calc R . .
C71 C 0.76700(11) 0.3396(2) 0.63933(16) 0.0650(8) Uani 1 1 d . . .
C72 C 0.73450(13) 0.2648(2) 0.62926(19) 0.0826(11) Uani 1 1 d . . .
H72 H 0.7370 0.2177 0.6569 0.099 Uiso 1 1 calc R . .
C73 C 0.69968(13) 0.2600(3) 0.5803(2) 0.0885(11) Uani 1 1 d . . .
H73 H 0.6799 0.2093 0.5747 0.106 Uiso 1 1 calc R . .
C74 C 0.69345(13) 0.3295(2) 0.53913(19) 0.0863(11) Uani 1 1 d . . .
H74 H 0.6702 0.3256 0.5055 0.104 Uiso 1 1 calc R . .
C75 C 0.72207(13) 0.4038(2) 0.54879(18) 0.0796(10) Uani 1 1 d . . .
H75 H 0.7170 0.4513 0.5220 0.096 Uiso 1 1 calc R . .
C76 C 0.75928(11) 0.41171(19) 0.59787(15) 0.0615(8) Uani 1 1 d . . .
C77 C 0.78691(11) 0.49317(18) 0.60230(14) 0.0591(7) Uani 1 1 d . . .
H77 H 0.7765 0.5366 0.5742 0.071 Uiso 1 1 calc R . .
C78 C 0.84607(11) 0.60198(17) 0.63211(12) 0.0503(6) Uani 1 1 d . . .
C79 C 0.88486(12) 0.61423(19) 0.58700(13) 0.0584(7) Uani 1 1 d . . .
C80 C 0.90403(13) 0.6984(2) 0.57859(16) 0.0736(9) Uani 1 1 d . . .
H80 H 0.9297 0.7077 0.5482 0.088 Uiso 1 1 calc R . .
C81 C 0.88665(14) 0.7693(2) 0.61339(17) 0.0722(9) Uani 1 1 d . . .
C82 C 0.84900(13) 0.7536(2) 0.65882(16) 0.0684(9) Uani 1 1 d . . .
H82 H 0.8372 0.8005 0.6830 0.082 Uiso 1 1 calc R . .
C83 C 0.82805(11) 0.67050(18) 0.66992(13) 0.0553(7) Uani 1 1 d . . .
C84 C 0.90587(15) 0.5370(2) 0.54877(16) 0.0828(10) Uani 1 1 d . . .
H84A H 0.8797 0.5185 0.5191 0.124 Uiso 1 1 calc R . .
H84B H 0.9142 0.4892 0.5765 0.124 Uiso 1 1 calc R . .
H84C H 0.9370 0.5548 0.5267 0.124 Uiso 1 1 calc R . .
C85 C 0.78790(14) 0.6548(2) 0.72083(16) 0.0808(10) Uani 1 1 d . . .
H85A H 0.7817 0.7086 0.7432 0.121 Uiso 1 1 calc R . .
H85B H 0.8008 0.6111 0.7495 0.121 Uiso 1 1 calc R . .
H85C H 0.7556 0.6348 0.7022 0.121 Uiso 1 1 calc R . .
C86 C 0.90799(19) 0.8615(3) 0.6029(2) 0.1227(16) Uani 1 1 d . . .
H86A H 0.9300 0.8777 0.6377 0.184 Uiso 1 1 calc R . .
H86B H 0.8793 0.9021 0.5996 0.184 Uiso 1 1 calc R . .
H86C H 0.9281 0.8627 0.5648 0.184 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
Pd1 C1 1.999(2) . ?
Pd1 O1 2.0217(17) . ?
Pd1 N3 2.061(2) . ?
Pd1 Cl1 2.2982(8) . ?
O1 C28 1.314(3) . ?
N1 C1 1.358(3) . ?
N1 C2 1.390(3) . ?
N1 C4 1.457(3) . ?
N2 C1 1.364(3) . ?
N2 C3 1.388(3) . ?
N2 C16 1.453(3) . ?
N3 C34 1.297(3) . ?
N3 C35 1.451(3) . ?
C2 C3 1.337(4) . ?
C4 C5 1.401(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.401(4) . ?
C5 C10 1.518(4) . ?
C6 C7 1.374(4) . ?
C7 C8 1.362(4) . ?
C8 C9 1.396(4) . ?
C9 C13 1.514(4) . ?
C10 C12 1.535(5) . ?
C10 C11 1.555(5) . ?
C13 C14 1.520(5) . ?
C13 C15 1.528(5) . ?
C16 C21 1.400(3) . ?
C16 C17 1.403(3) . ?
C17 C18 1.389(4) . ?
C17 C22 1.524(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.367(4) . ?
C20 C21 1.394(4) . ?
C21 C25 1.524(4) . ?
C22 C23 1.524(5) . ?
C22 C24 1.530(4) . ?
C25 C26 1.527(5) . ?
C25 C27 1.544(5) . ?
C28 C29 1.416(4) . ?
C28 C33 1.419(4) . ?
C29 C30 1.368(4) . ?
C30 C31 1.382(5) . ?
C31 C32 1.364(4) . ?
C32 C33 1.416(4) . ?
C33 C34 1.438(4) . ?
C35 C40 1.398(4) . ?
C35 C36 1.399(4) . ?
C36 C37 1.401(4) . ?
C36 C41 1.495(5) . ?
C37 C38 1.380(5) . ?
C38 C39 1.378(5) . ?
C38 C43 1.529(5) . ?
C39 C40 1.409(4) . ?
C40 C42 1.504(5) . ?
Pd2 C44 1.995(2) . ?
Pd2 O2 2.024(2) . ?
Pd2 N6 2.061(2) . ?
Pd2 Cl2 2.3011(9) . ?
O2 C71 1.317(4) . ?
N4 C44 1.359(3) . ?
N4 C45 1.389(3) . ?
N4 C47 1.457(3) . ?
N5 C44 1.359(3) . ?
N5 C46 1.391(3) . ?
N5 C59 1.457(3) . ?
N6 C77 1.294(3) . ?
N6 C78 1.453(3) . ?
C45 C46 1.335(4) . ?
C47 C52 1.396(4) . ?
C47 C48 1.410(4) . ?
C48 C49 1.383(4) . ?
C48 C53 1.524(4) . ?
C49 C50 1.370(5) . ?
C50 C51 1.372(5) . ?
C51 C52 1.393(4) . ?
C52 C56 1.526(4) . ?
C53 C55 1.532(5) . ?
C53 C54 1.535(5) . ?
C56 C58 1.536(5) . ?
C56 C57 1.532(5) . ?
C59 C64 1.399(4) . ?
C59 C60 1.412(4) . ?
C60 C61 1.392(4) . ?
C60 C65 1.527(5) . ?
C61 C62 1.375(5) . ?
C62 C63 1.370(5) . ?
C63 C64 1.409(4) . ?
C64 C68 1.515(4) . ?
C65 C67 1.526(6) . ?
C65 C66 1.550(6) . ?
C68 C69 1.519(4) . ?
C68 C70 1.539(5) . ?
C71 C72 1.423(4) . ?
C71 C76 1.421(4) . ?
C72 C73 1.368(5) . ?
C73 C74 1.382(5) . ?
C74 C75 1.360(4) . ?
C75 C76 1.413(4) . ?
C76 C77 1.428(4) . ?
C78 C79 1.390(4) . ?
C78 C83 1.395(4) . ?
C79 C80 1.383(4) . ?
C79 C84 1.526(4) . ?
C80 C81 1.382(5) . ?
C81 C82 1.383(5) . ?
C81 C86 1.521(4) . ?
C82 C83 1.393(4) . ?
C83 C85 1.509(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 O1 87.95(8) . . ?
C1 Pd1 N3 177.65(9) . . ?
O1 Pd1 N3 92.17(8) . . ?
C1 Pd1 Cl1 88.43(7) . . ?
O1 Pd1 Cl1 176.38(5) . . ?
N3 Pd1 Cl1 91.44(6) . . ?
C28 O1 Pd1 126.16(16) . . ?
C1 N1 C2 110.51(19) . . ?
C1 N1 C4 127.00(19) . . ?
C2 N1 C4 122.48(19) . . ?
C1 N2 C3 110.77(19) . . ?
C1 N2 C16 125.96(19) . . ?
C3 N2 C16 123.2(2) . . ?
C34 N3 C35 115.1(2) . . ?
C34 N3 Pd1 123.13(17) . . ?
C35 N3 Pd1 121.74(16) . . ?
N1 C1 N2 104.54(19) . . ?
N1 C1 Pd1 129.38(17) . . ?
N2 C1 Pd1 126.08(16) . . ?
C3 C2 N1 107.4(2) . . ?
C2 C3 N2 106.8(2) . . ?
C5 C4 C9 123.2(2) . . ?
C5 C4 N1 117.8(2) . . ?
C9 C4 N1 118.8(2) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C10 123.4(2) . . ?
C6 C5 C10 119.9(3) . . ?
C7 C6 C5 121.2(3) . . ?
C8 C7 C6 120.6(3) . . ?
C7 C8 C9 121.9(3) . . ?
C8 C9 C4 116.4(3) . . ?
C8 C9 C13 120.7(3) . . ?
C4 C9 C13 122.7(2) . . ?
C5 C10 C12 111.9(3) . . ?
C5 C10 C11 111.0(3) . . ?
C12 C10 C11 110.1(3) . . ?
C9 C13 C14 108.8(3) . . ?
C9 C13 C15 113.7(3) . . ?
C14 C13 C15 111.0(3) . . ?
C21 C16 C17 123.3(2) . . ?
C21 C16 N2 118.6(2) . . ?
C17 C16 N2 118.0(2) . . ?
C18 C17 C16 116.6(2) . . ?
C18 C17 C22 120.2(2) . . ?
C16 C17 C22 123.1(2) . . ?
C19 C18 C17 121.3(3) . . ?
C20 C19 C18 120.6(2) . . ?
C19 C20 C21 121.4(3) . . ?
C20 C21 C16 116.7(2) . . ?
C20 C21 C25 119.4(2) . . ?
C16 C21 C25 123.9(2) . . ?
C23 C22 C17 110.2(3) . . ?
C23 C22 C24 110.5(3) . . ?
C17 C22 C24 112.9(3) . . ?
C21 C25 C26 110.1(3) . . ?
C21 C25 C27 111.9(3) . . ?
C26 C25 C27 110.3(3) . . ?
O1 C28 C29 117.7(2) . . ?
O1 C28 C33 125.3(2) . . ?
C29 C28 C33 116.9(2) . . ?
C30 C29 C28 121.9(3) . . ?
C29 C30 C31 121.2(3) . . ?
C32 C31 C30 118.6(3) . . ?
C31 C32 C33 122.3(3) . . ?
C32 C33 C28 118.9(2) . . ?
C32 C33 C34 116.6(2) . . ?
C28 C33 C34 124.3(2) . . ?
N3 C34 C33 128.3(2) . . ?
C40 C35 C36 122.2(3) . . ?
C40 C35 N3 118.2(3) . . ?
C36 C35 N3 119.6(3) . . ?
C37 C36 C35 117.5(3) . . ?
C37 C36 C41 121.4(3) . . ?
C35 C36 C41 121.1(3) . . ?
C38 C37 C36 122.3(3) . . ?
C39 C38 C37 118.5(3) . . ?
C39 C38 C43 120.3(4) . . ?
C37 C38 C43 121.1(4) . . ?
C38 C39 C40 122.4(3) . . ?
C35 C40 C39 117.1(3) . . ?
C35 C40 C42 121.4(3) . . ?
C39 C40 C42 121.5(3) . . ?
C44 Pd2 O2 91.66(9) . . ?
C44 Pd2 N6 174.35(9) . . ?
O2 Pd2 N6 91.38(8) . . ?
C44 Pd2 Cl2 85.78(7) . . ?
O2 Pd2 Cl2 177.15(6) . . ?
N6 Pd2 Cl2 91.28(7) . . ?
C71 O2 Pd2 125.76(18) . . ?
C44 N4 C45 111.0(2) . . ?
C44 N4 C47 124.4(2) . . ?
C45 N4 C47 124.5(2) . . ?
C44 N5 C46 110.3(2) . . ?
C44 N5 C59 126.4(2) . . ?
C46 N5 C59 123.0(2) . . ?
C77 N6 C78 115.5(2) . . ?
C77 N6 Pd2 123.05(18) . . ?
C78 N6 Pd2 120.92(16) . . ?
N4 C44 N5 104.6(2) . . ?
N4 C44 Pd2 124.96(18) . . ?
N5 C44 Pd2 129.92(19) . . ?
C46 C45 N4 106.6(2) . . ?
C45 C46 N5 107.5(2) . . ?
C52 C47 C48 123.2(3) . . ?
C52 C47 N4 119.0(2) . . ?
C48 C47 N4 117.8(2) . . ?
C49 C48 C47 117.0(3) . . ?
C49 C48 C53 120.1(3) . . ?
C47 C48 C53 122.8(3) . . ?
C50 C49 C48 120.8(3) . . ?
C49 C50 C51 121.3(3) . . ?
C50 C51 C52 121.1(3) . . ?
C51 C52 C47 116.5(3) . . ?
C51 C52 C56 119.6(3) . . ?
C47 C52 C56 123.9(3) . . ?
C48 C53 C55 113.7(3) . . ?
C48 C53 C54 109.5(3) . . ?
C55 C53 C54 109.0(3) . . ?
C52 C56 C58 112.4(3) . . ?
C52 C56 C57 109.7(3) . . ?
C58 C56 C57 110.6(3) . . ?
C64 C59 C60 123.5(3) . . ?
C64 C59 N5 119.0(3) . . ?
C60 C59 N5 117.3(3) . . ?
C61 C60 C59 116.3(3) . . ?
C61 C60 C65 120.4(3) . . ?
C59 C60 C65 123.2(3) . . ?
C62 C61 C60 121.7(3) . . ?
C61 C62 C63 120.8(3) . . ?
C62 C63 C64 121.2(3) . . ?
C59 C64 C63 116.4(3) . . ?
C59 C64 C68 123.5(3) . . ?
C63 C64 C68 120.0(3) . . ?
C67 C65 C60 113.2(3) . . ?
C67 C65 C66 110.9(4) . . ?
C60 C65 C66 109.7(4) . . ?
C69 C68 C64 110.9(3) . . ?
C69 C68 C70 109.8(3) . . ?
C64 C68 C70 113.7(3) . . ?
O2 C71 C72 118.4(3) . . ?
O2 C71 C76 125.2(3) . . ?
C72 C71 C76 116.4(3) . . ?
C73 C72 C71 122.2(3) . . ?
C72 C73 C74 121.0(3) . . ?
C75 C74 C73 118.6(3) . . ?
C74 C75 C76 122.7(3) . . ?
C75 C76 C71 118.9(3) . . ?
C75 C76 C77 116.9(3) . . ?
C71 C76 C77 124.2(3) . . ?
N6 C77 C76 128.4(3) . . ?
C79 C78 C83 122.1(3) . . ?
C79 C78 N6 118.3(2) . . ?
C83 C78 N6 119.6(2) . . ?
C80 C79 C78 117.7(3) . . ?
C80 C79 C84 121.4(3) . . ?
C78 C79 C84 120.9(3) . . ?
C79 C80 C81 122.8(3) . . ?
C82 C81 C80 117.5(3) . . ?
C82 C81 C86 120.6(4) . . ?
C80 C81 C86 121.8(4) . . ?
C81 C82 C83 122.8(3) . . ?
C82 C83 C78 117.1(3) . . ?
C82 C83 C85 121.6(3) . . ?
C78 C83 C85 121.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1007361'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H52 Cl N3 Pd'
_chemical_formula_sum            'C43 H52 Cl N3 Pd'
_chemical_formula_weight         752.73

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.759(13)
_cell_length_b                   43.759(13)
_cell_length_c                   10.790(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     17893(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.3632
_cell_measurement_theta_max      27.3128

_exptl_crystal_description       bolck
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7092
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
# start Validation Reply Form
_vrf_PLAT601_1c                  
;
ALERT_2_A: Structure Contains Solvent Accessible VOIDS of .        342 Ang3   
RESPONSE: 
The highest peak in the final difference map is just 0.68 e/A3 (3.57A from 
H7) and no suitable model for any solvent could be found in difference Fourier  
syntheses. Attemptsmade to model the solvent molecule were not successful. The 
SQUEEZE option in PLATON (Spek, 2003) indicated there was a solvent cavity of 
volume 1280.1\%A^3^ containing approximately 213 electrons.(ca. 5 CH2Cl2 
molecules based on the solvents). In the final cycles of refinement, 
this contribution to the electron density was removed from the observed data. 
The density, the F(000) value, the molecular weight and the formula are given 
without taking into account the results obtained with the SQUEEZE option 
PLATON (Spek, 2003). 
References:
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13
;
# end Validation Reply Form  

_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30254
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6988
_reflns_number_gt                5689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0513P)²+21.5284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6988
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.879921(5) 0.118438(5) 0.303827(19) 0.03958(9) Uani 1 1 d . . .
N1 N 0.87232(5) 0.05341(5) 0.42221(19) 0.0368(5) Uani 1 1 d . . .
N2 N 0.82118(5) 0.04748(5) 0.3980(2) 0.0372(5) Uani 1 1 d . . .
N3 N 0.90416(6) 0.16743(6) 0.2152(2) 0.0440(5) Uani 1 1 d . . .
Cl1 Cl 0.90684(3) 0.14355(2) 0.49532(8) 0.0683(2) Uani 1 1 d . . .
C1 C 0.85597(7) 0.07026(7) 0.3764(2) 0.0361(6) Uani 1 1 d . . .
C2 C 0.84815(7) 0.02102(7) 0.4706(3) 0.0436(6) Uani 1 1 d . . .
H2 H 0.8532 0.0047 0.5064 0.052 Uiso 1 1 calc R . .
C3 C 0.81663(7) 0.01749(7) 0.4565(3) 0.0431(6) Uani 1 1 d . . .
H3 H 0.7953 -0.0017 0.4815 0.052 Uiso 1 1 calc R . .
C4 C 0.90949(7) 0.06460(7) 0.4290(3) 0.0388(6) Uani 1 1 d . . .
C5 C 0.92713(7) 0.06393(7) 0.3225(3) 0.0454(6) Uani 1 1 d . . .
C6 C 0.96075(8) 0.06883(9) 0.3381(3) 0.0557(8) Uani 1 1 d . . .
H6 H 0.9731 0.0683 0.2688 0.067 Uiso 1 1 calc R . .
C7 C 0.97614(8) 0.07439(8) 0.4512(3) 0.0562(8) Uani 1 1 d . . .
H7 H 0.9984 0.0768 0.4592 0.067 Uiso 1 1 calc R . .
C8 C 0.95878(7) 0.07637(8) 0.5534(3) 0.0505(7) Uani 1 1 d . . .
H8 H 0.9698 0.0809 0.6302 0.061 Uiso 1 1 calc R . .
C9 C 0.92518(7) 0.07175(7) 0.5456(3) 0.0421(6) Uani 1 1 d . . .
C10 C 0.91174(8) 0.05848(9) 0.1940(3) 0.0545(8) Uani 1 1 d . . .
H10 H 0.8892 0.0580 0.2005 0.065 Uiso 1 1 calc R . .
C11 C 0.90441(18) 0.02345(12) 0.1389(4) 0.130(2) Uani 1 1 d . . .
H11A H 0.8918 0.0194 0.0623 0.195 Uiso 1 1 calc R . .
H11B H 0.8904 0.0047 0.1959 0.195 Uiso 1 1 calc R . .
H11C H 0.9263 0.0241 0.1240 0.195 Uiso 1 1 calc R . .
C12 C 0.93478(12) 0.08777(11) 0.1077(4) 0.0902(13) Uani 1 1 d . . .
H12A H 0.9416 0.1100 0.1465 0.135 Uiso 1 1 calc R . .
H12B H 0.9221 0.0857 0.0328 0.135 Uiso 1 1 calc R . .
H12C H 0.9555 0.0864 0.0885 0.135 Uiso 1 1 calc R . .
C13 C 0.90787(8) 0.07508(8) 0.6621(3) 0.0496(7) Uani 1 1 d . . .
H13 H 0.8869 0.0761 0.6372 0.059 Uiso 1 1 calc R . .
C14 C 0.89575(11) 0.04297(10) 0.7473(3) 0.0716(10) Uani 1 1 d . . .
H14A H 0.8798 0.0219 0.7030 0.107 Uiso 1 1 calc R . .
H14B H 0.8840 0.0455 0.8184 0.107 Uiso 1 1 calc R . .
H14C H 0.9159 0.0414 0.7738 0.107 Uiso 1 1 calc R . .
C15 C 0.93210(9) 0.10884(10) 0.7318(3) 0.0668(9) Uani 1 1 d . . .
H15A H 0.9509 0.1068 0.7695 0.100 Uiso 1 1 calc R . .
H15B H 0.9189 0.1127 0.7949 0.100 Uiso 1 1 calc R . .
H15C H 0.9418 0.1284 0.6752 0.100 Uiso 1 1 calc R . .
C16 C 0.79147(7) 0.05184(7) 0.3650(3) 0.0413(6) Uani 1 1 d . . .
C17 C 0.76664(7) 0.02791(8) 0.2808(3) 0.0484(7) Uani 1 1 d . . .
C18 C 0.73847(8) 0.03289(10) 0.2508(3) 0.0624(9) Uani 1 1 d . . .
H18 H 0.7216 0.0177 0.1947 0.075 Uiso 1 1 calc R . .
C19 C 0.73509(9) 0.05962(11) 0.3017(3) 0.0690(10) Uani 1 1 d . . .
H19 H 0.7167 0.0631 0.2770 0.083 Uiso 1 1 calc R . .
C20 C 0.75841(9) 0.08100(10) 0.3880(3) 0.0615(9) Uani 1 1 d . . .
H20 H 0.7550 0.0983 0.4246 0.074 Uiso 1 1 calc R . .
C21 C 0.78726(8) 0.07793(8) 0.4239(3) 0.0482(7) Uani 1 1 d . . .
C22 C 0.76690(8) -0.00416(9) 0.2287(3) 0.0607(8) Uani 1 1 d . . .
H22 H 0.7904 -0.0012 0.2421 0.073 Uiso 1 1 calc R . .
C23 C 0.75903(11) -0.00871(12) 0.0903(4) 0.0909(13) Uani 1 1 d . . .
H23A H 0.7344 -0.0170 0.0770 0.136 Uiso 1 1 calc R . .
H23B H 0.7649 -0.0255 0.0574 0.136 Uiso 1 1 calc R . .
H23C H 0.7728 0.0136 0.0493 0.136 Uiso 1 1 calc R . .
C24 C 0.73971(10) -0.03776(10) 0.2968(4) 0.0815(11) Uani 1 1 d . . .
H24A H 0.7452 -0.0355 0.3837 0.122 Uiso 1 1 calc R . .
H24B H 0.7405 -0.0578 0.2641 0.122 Uiso 1 1 calc R . .
H24C H 0.7165 -0.0410 0.2851 0.122 Uiso 1 1 calc R . .
C25 C 0.81010(9) 0.10085(8) 0.5271(3) 0.0579(8) Uani 1 1 d . . .
H25 H 0.8301 0.0968 0.5356 0.069 Uiso 1 1 calc R . .
C26 C 0.82468(15) 0.13978(11) 0.5005(5) 0.1069(16) Uani 1 1 d . . .
H26A H 0.8365 0.1456 0.4218 0.160 Uiso 1 1 calc R . .
H26B H 0.8411 0.1536 0.5643 0.160 Uiso 1 1 calc R . .
H26C H 0.8057 0.1448 0.4985 0.160 Uiso 1 1 calc R . .
C27 C 0.78997(11) 0.09069(13) 0.6489(3) 0.0870(12) Uani 1 1 d . . .
H27A H 0.7689 0.0922 0.6405 0.130 Uiso 1 1 calc R . .
H27B H 0.8045 0.1065 0.7131 0.130 Uiso 1 1 calc R . .
H27C H 0.7837 0.0670 0.6702 0.130 Uiso 1 1 calc R . .
C28 C 0.86289(7) 0.10223(8) 0.1324(3) 0.0442(6) Uani 1 1 d . . .
C29 C 0.84281(8) 0.06904(9) 0.0823(3) 0.0549(8) Uani 1 1 d . . .
H29 H 0.8326 0.0495 0.1346 0.066 Uiso 1 1 calc R . .
C30 C 0.83745(9) 0.06413(10) -0.0444(3) 0.0665(9) Uani 1 1 d . . .
H30 H 0.8241 0.0413 -0.0752 0.080 Uiso 1 1 calc R . .
C31 C 0.85109(10) 0.09163(12) -0.1246(3) 0.0703(10) Uani 1 1 d . . .
H31 H 0.8470 0.0877 -0.2092 0.084 Uiso 1 1 calc R . .
C32 C 0.87101(9) 0.12525(10) -0.0800(3) 0.0618(9) Uani 1 1 d . . .
H32 H 0.8805 0.1444 -0.1341 0.074 Uiso 1 1 calc R . .
C33 C 0.87689(8) 0.13055(8) 0.0467(3) 0.0485(7) Uani 1 1 d . . .
C34 C 0.89834(8) 0.16489(8) 0.0993(3) 0.0496(7) Uani 1 1 d . . .
H34 H 0.9078 0.1849 0.0496 0.059 Uiso 1 1 calc R . .
C35 C 0.92568(7) 0.20152(7) 0.2680(3) 0.0457(7) Uani 1 1 d . . .
C36 C 0.91118(9) 0.22224(8) 0.2997(3) 0.0572(8) Uani 1 1 d . . .
C37 C 0.93326(12) 0.25473(9) 0.3544(3) 0.0732(10) Uani 1 1 d . . .
H37 H 0.9240 0.2689 0.3775 0.088 Uiso 1 1 calc R . .
C38 C 0.96827(12) 0.26651(9) 0.3755(4) 0.0765(11) Uani 1 1 d . . .
C39 C 0.98165(10) 0.24544(9) 0.3403(4) 0.0726(11) Uani 1 1 d . . .
H39 H 1.0055 0.2535 0.3527 0.087 Uiso 1 1 calc R . .
C40 C 0.96112(8) 0.21275(8) 0.2875(3) 0.0530(7) Uani 1 1 d . . .
C41 C 0.87330(10) 0.21099(11) 0.2729(4) 0.0805(11) Uani 1 1 d . . .
H41A H 0.8720 0.2226 0.1992 0.121 Uiso 1 1 calc R . .
H41B H 0.8636 0.2173 0.3414 0.121 Uiso 1 1 calc R . .
H41C H 0.8601 0.1859 0.2609 0.121 Uiso 1 1 calc R . .
C42 C 0.97601(9) 0.18961(10) 0.2531(3) 0.0678(9) Uani 1 1 d . . .
H42A H 0.9642 0.1681 0.2997 0.102 Uiso 1 1 calc R . .
H42B H 1.0008 0.2016 0.2715 0.102 Uiso 1 1 calc R . .
H42C H 0.9725 0.1843 0.1662 0.102 Uiso 1 1 calc R . .
C43 C 0.99169(16) 0.30246(12) 0.4341(5) 0.128(2) Uani 1 1 d . . .
H43A H 0.9842 0.3023 0.5178 0.193 Uiso 1 1 calc R . .
H43B H 0.9899 0.3202 0.3875 0.193 Uiso 1 1 calc R . .
H43C H 1.0157 0.3076 0.4339 0.193 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
Pd1 C1 1.986(3) . ?
Pd1 C28 1.988(3) . ?
Pd1 N3 2.089(2) . ?
Pd1 Cl1 2.3600(10) . ?
N1 C1 1.352(3) . ?
N1 C2 1.379(3) . ?
N1 C4 1.447(3) . ?
N2 C1 1.359(3) . ?
N2 C3 1.378(3) . ?
N2 C16 1.450(3) . ?
N3 C34 1.270(4) . ?
N3 C35 1.426(4) . ?
C2 C3 1.318(4) . ?
C4 C9 1.392(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.387(4) . ?
C5 C10 1.507(4) . ?
C6 C7 1.356(5) . ?
C7 C8 1.366(4) . ?
C8 C9 1.383(4) . ?
C9 C13 1.511(4) . ?
C10 C12 1.494(5) . ?
C10 C11 1.521(6) . ?
C13 C15 1.519(4) . ?
C13 C14 1.535(5) . ?
C16 C21 1.397(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.517(4) . ?
C18 C19 1.366(5) . ?
C19 C20 1.352(5) . ?
C20 C21 1.390(4) . ?
C21 C25 1.497(4) . ?
C22 C23 1.523(5) . ?
C22 C24 1.539(5) . ?
C25 C26 1.518(5) . ?
C25 C27 1.520(5) . ?
C28 C29 1.377(4) . ?
C28 C33 1.417(4) . ?
C29 C30 1.385(4) . ?
C30 C31 1.355(5) . ?
C31 C32 1.368(5) . ?
C32 C33 1.389(4) . ?
C33 C34 1.432(4) . ?
C35 C36 1.385(4) . ?
C35 C40 1.389(4) . ?
C36 C37 1.389(5) . ?
C36 C41 1.502(5) . ?
C37 C38 1.369(6) . ?
C38 C39 1.370(6) . ?
C38 C43 1.520(5) . ?
C39 C40 1.376(5) . ?
C40 C42 1.499(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C28 94.78(11) . . ?
C1 Pd1 N3 175.95(10) . . ?
C28 Pd1 N3 81.22(11) . . ?
C1 Pd1 Cl1 91.42(8) . . ?
C28 Pd1 Cl1 172.57(9) . . ?
N3 Pd1 Cl1 92.52(7) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C4 130.2(2) . . ?
C2 N1 C4 118.9(2) . . ?
C1 N2 C3 110.7(2) . . ?
C1 N2 C16 127.6(2) . . ?
C3 N2 C16 121.7(2) . . ?
C34 N3 C35 118.9(2) . . ?
C34 N3 Pd1 112.6(2) . . ?
C35 N3 Pd1 128.44(19) . . ?
N1 C1 N2 103.9(2) . . ?
N1 C1 Pd1 125.50(18) . . ?
N2 C1 Pd1 130.49(19) . . ?
C3 C2 N1 107.3(2) . . ?
C2 C3 N2 107.3(2) . . ?
C9 C4 C5 122.3(2) . . ?
C9 C4 N1 117.8(2) . . ?
C5 C4 N1 119.5(2) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C10 119.4(3) . . ?
C4 C5 C10 123.7(3) . . ?
C7 C6 C5 122.0(3) . . ?
C6 C7 C8 119.7(3) . . ?
C7 C8 C9 121.8(3) . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C13 118.9(3) . . ?
C4 C9 C13 124.0(2) . . ?
C12 C10 C5 112.4(3) . . ?
C12 C10 C11 109.5(3) . . ?
C5 C10 C11 111.8(3) . . ?
C9 C13 C15 111.5(3) . . ?
C9 C13 C14 111.7(3) . . ?
C15 C13 C14 110.3(3) . . ?
C21 C16 C17 122.4(3) . . ?
C21 C16 N2 119.3(2) . . ?
C17 C16 N2 118.2(2) . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 C22 118.4(3) . . ?
C16 C17 C22 124.7(3) . . ?
C19 C18 C17 121.6(3) . . ?
C20 C19 C18 120.2(3) . . ?
C19 C20 C21 122.2(3) . . ?
C20 C21 C16 116.7(3) . . ?
C20 C21 C25 118.5(3) . . ?
C16 C21 C25 124.7(3) . . ?
C17 C22 C23 112.2(3) . . ?
C17 C22 C24 110.3(3) . . ?
C23 C22 C24 109.1(3) . . ?
C21 C25 C26 112.1(3) . . ?
C21 C25 C27 110.6(3) . . ?
C26 C25 C27 110.4(3) . . ?
C29 C28 C33 115.8(3) . . ?
C29 C28 Pd1 132.0(2) . . ?
C33 C28 Pd1 112.0(2) . . ?
C28 C29 C30 121.3(3) . . ?
C31 C30 C29 121.8(3) . . ?
C30 C31 C32 119.4(3) . . ?
C31 C32 C33 119.4(3) . . ?
C32 C33 C28 122.2(3) . . ?
C32 C33 C34 122.3(3) . . ?
C28 C33 C34 115.4(3) . . ?
N3 C34 C33 118.7(3) . . ?
C36 C35 C40 121.8(3) . . ?
C36 C35 N3 120.3(3) . . ?
C40 C35 N3 117.9(3) . . ?
C35 C36 C37 117.6(3) . . ?
C35 C36 C41 122.0(3) . . ?
C37 C36 C41 120.4(3) . . ?
C38 C37 C36 122.1(4) . . ?
C37 C38 C39 118.4(3) . . ?
C37 C38 C43 120.5(4) . . ?
C39 C38 C43 121.1(4) . . ?
C38 C39 C40 122.5(4) . . ?
C39 C40 C35 117.6(3) . . ?
C39 C40 C42 121.8(3) . . ?
C35 C40 C42 120.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1007360'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Cl N3 Pd'
_chemical_formula_sum            'C40 H46 Cl N3 Pd'
_chemical_formula_weight         710.65

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'
Cl Cl 0.1484 0.1585 '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'

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

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

_cell_length_a                   16.381(10)
_cell_length_b                   14.070(9)
_cell_length_c                   17.588(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.854(11)
_cell_angle_gamma                90.00
_cell_volume                     4045(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7282
_cell_measurement_theta_min      2.1910
_cell_measurement_theta_max      26.9098

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8788
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.056 0.912 658 216 ' '
2 0.202 0.146 0.488 9 0 ' '
3 0.202 0.354 -0.012 9 0 ' '
4 0.798 0.646 0.012 9 0 ' '
5 0.798 0.854 0.512 9 0 ' '
_platon_squeeze_details          
;
During the refinement, the chloroform molecules are
seriously disordered. During the final refinement,
the contribution of the solvent molecules to the crystal
structure is treated by using the Platon/SQUEEZE procedure.
Check using platon shows that there are 699.5Å³ volumes
in the unit cell (approximately 216 electrons,i.e. 
ca. 3.5 chloroform molecules based on the solvents
we have used. In the final cycles of refinement, this 
contribution to the electron density was removed from 
the observed data. The density, the F(000) value, the 
molecular weight and the formula are given without taking 
into account the results obtained with the SQUEEZE option 
PLATON (Spek, 2003). Similar treatments of disordered solvent 
molecules were carried out by Stähler et al. (2001).
References:
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13
Stähler, R., Näther, C. & Bensch, W. (2001). Acta Cryst.
C57, 26-27.
;
_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17439
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6878
_reflns_number_gt                5367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1262P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6878
_refine_ls_number_parameters     416
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.212225(17) 0.63573(2) 0.217646(16) 0.03778(16) Uani 1 1 d . . .
N1 N 0.0695(2) 0.5338(3) 0.1455(2) 0.0505(9) Uani 1 1 d . . .
N2 N 0.1316(2) 0.4402(3) 0.2255(2) 0.0534(9) Uani 1 1 d . . .
N3 N 0.2971(2) 0.7458(2) 0.23450(19) 0.0417(8) Uani 1 1 d . . .
Cl1 Cl 0.11316(7) 0.72129(8) 0.28342(7) 0.0574(3) Uani 1 1 d . . .
C1 C 0.1354(2) 0.5293(3) 0.1942(2) 0.0437(9) Uani 1 1 d . . .
C2 C 0.0238(3) 0.4507(4) 0.1476(4) 0.0754(16) Uani 1 1 d . . .
H2 H -0.0252 0.4379 0.1197 0.090 Uiso 1 1 calc R . .
C3 C 0.0629(4) 0.3942(4) 0.1961(4) 0.0743(16) Uani 1 1 d . . .
H3 H 0.0468 0.3331 0.2087 0.089 Uiso 1 1 calc R . .
C4 C 0.0440(3) 0.6140(3) 0.0981(3) 0.0472(10) Uani 1 1 d . . .
C5 C -0.0230(3) 0.6652(3) 0.1173(3) 0.0511(10) Uani 1 1 d . . .
C6 C -0.0490(3) 0.7410(4) 0.0698(3) 0.0616(13) Uani 1 1 d . . .
H6 H -0.0943 0.7765 0.0816 0.074 Uiso 1 1 calc R . .
C7 C -0.0086(3) 0.7639(4) 0.0062(3) 0.0584(12) Uani 1 1 d . . .
C8 C 0.0568(3) 0.7096(4) -0.0119(3) 0.0617(13) Uani 1 1 d . . .
H8 H 0.0838 0.7245 -0.0551 0.074 Uiso 1 1 calc R . .
C9 C 0.0837(3) 0.6328(3) 0.0328(3) 0.0558(12) Uani 1 1 d . . .
C10 C -0.0691(4) 0.6416(4) 0.1859(4) 0.0691(15) Uani 1 1 d . . .
H10A H -0.0971 0.5822 0.1777 0.104 Uiso 1 1 calc R . .
H10B H -0.1081 0.6909 0.1939 0.104 Uiso 1 1 calc R . .
H10C H -0.0314 0.6366 0.2299 0.104 Uiso 1 1 calc R . .
C11 C 0.1510(4) 0.5699(5) 0.0076(3) 0.087(2) Uani 1 1 d . . .
H11A H 0.1976 0.5742 0.0436 0.130 Uiso 1 1 calc R . .
H11B H 0.1663 0.5900 -0.0416 0.130 Uiso 1 1 calc R . .
H11C H 0.1322 0.5053 0.0047 0.130 Uiso 1 1 calc R . .
C12 C -0.0380(5) 0.8460(5) -0.0454(4) 0.090(2) Uani 1 1 d . . .
H12A H -0.0190 0.9051 -0.0233 0.134 Uiso 1 1 calc R . .
H12B H -0.0967 0.8462 -0.0507 0.134 Uiso 1 1 calc R . .
H12C H -0.0168 0.8385 -0.0946 0.134 Uiso 1 1 calc R . .
C13 C 0.1891(3) 0.3985(3) 0.2815(3) 0.0531(11) Uani 1 1 d . . .
C14 C 0.1914(3) 0.4301(3) 0.3555(3) 0.0570(12) Uani 1 1 d . . .
C15 C 0.2451(4) 0.3867(4) 0.4091(3) 0.0713(15) Uani 1 1 d . . .
H15 H 0.2491 0.4094 0.4589 0.086 Uiso 1 1 calc R . .
C16 C 0.2935(4) 0.3092(5) 0.3898(4) 0.0843(18) Uani 1 1 d . . .
C17 C 0.2875(4) 0.2814(4) 0.3176(4) 0.0777(16) Uani 1 1 d . . .
H17 H 0.3211 0.2317 0.3042 0.093 Uiso 1 1 calc R . .
C18 C 0.2352(4) 0.3204(4) 0.2599(3) 0.0671(14) Uani 1 1 d . . .
C19 C 0.1330(4) 0.5047(4) 0.3805(3) 0.0807(17) Uani 1 1 d . . .
H19A H 0.0886 0.5118 0.3424 0.121 Uiso 1 1 calc R . .
H19B H 0.1612 0.5642 0.3874 0.121 Uiso 1 1 calc R . .
H19C H 0.1118 0.4858 0.4278 0.121 Uiso 1 1 calc R . .
C20 C 0.2304(5) 0.2775(5) 0.1837(4) 0.092(2) Uani 1 1 d . . .
H20A H 0.2839 0.2573 0.1715 0.138 Uiso 1 1 calc R . .
H20B H 0.2098 0.3234 0.1469 0.138 Uiso 1 1 calc R . .
H20C H 0.1944 0.2236 0.1829 0.138 Uiso 1 1 calc R . .
C21 C 0.3504(6) 0.2635(7) 0.4509(5) 0.134(3) Uani 1 1 d . . .
H21A H 0.3908 0.3089 0.4693 0.200 Uiso 1 1 calc R . .
H21B H 0.3770 0.2098 0.4299 0.200 Uiso 1 1 calc R . .
H21C H 0.3194 0.2431 0.4924 0.200 Uiso 1 1 calc R . .
C28 C 0.3638(3) 0.7290(4) 0.2044(3) 0.0551(11) Uani 1 1 d . . .
H28 H 0.4059 0.7734 0.2068 0.066 Uiso 1 1 calc R . .
C27 C 0.3726(3) 0.6391(3) 0.1662(3) 0.0529(11) Uani 1 1 d . . .
C22 C 0.3049(3) 0.5782(3) 0.1662(2) 0.0444(9) Uani 1 1 d . . .
C23 C 0.3125(3) 0.4926(4) 0.1284(3) 0.0592(12) Uani 1 1 d . . .
H23 H 0.2686 0.4505 0.1245 0.071 Uiso 1 1 calc R . .
C24 C 0.3850(4) 0.4690(4) 0.0964(3) 0.0745(15) Uani 1 1 d . . .
H24 H 0.3881 0.4108 0.0717 0.089 Uiso 1 1 calc R . .
C25 C 0.4495(4) 0.5251(5) 0.0995(4) 0.0807(17) Uani 1 1 d . . .
H25 H 0.4977 0.5056 0.0792 0.097 Uiso 1 1 calc R . .
C26 C 0.4444(4) 0.6139(5) 0.1334(4) 0.0788(17) Uani 1 1 d . . .
H26 H 0.4883 0.6558 0.1342 0.095 Uiso 1 1 calc R . .
C29 C 0.2894(2) 0.8340(3) 0.2742(2) 0.0427(9) Uani 1 1 d . . .
C30 C 0.2479(3) 0.9069(3) 0.2375(3) 0.0513(11) Uani 1 1 d . . .
C31 C 0.2446(4) 0.9934(4) 0.2765(3) 0.0642(13) Uani 1 1 d . . .
H31 H 0.2178 1.0449 0.2530 0.077 Uiso 1 1 calc R . .
C32 C 0.2805(4) 1.0035(4) 0.3490(3) 0.0675(14) Uani 1 1 d . . .
H32 H 0.2785 1.0617 0.3738 0.081 Uiso 1 1 calc R . .
C33 C 0.3188(4) 0.9286(4) 0.3843(3) 0.0683(15) Uani 1 1 d . . .
H33 H 0.3423 0.9361 0.4336 0.082 Uiso 1 1 calc R . .
C34 C 0.3239(3) 0.8407(4) 0.3488(3) 0.0516(11) Uani 1 1 d . . .
C35 C 0.2057(4) 0.8970(4) 0.1581(3) 0.0720(15) Uani 1 1 d . . .
H35 H 0.2046 0.8292 0.1452 0.086 Uiso 1 1 calc R . .
C36 C 0.1187(5) 0.9324(6) 0.1524(5) 0.108(2) Uani 1 1 d . . .
H36A H 0.0902 0.9073 0.1939 0.162 Uiso 1 1 calc R . .
H36B H 0.0919 0.9120 0.1050 0.162 Uiso 1 1 calc R . .
H36C H 0.1185 1.0006 0.1547 0.162 Uiso 1 1 calc R . .
C37 C 0.2569(6) 0.9479(7) 0.1000(4) 0.128(3) Uani 1 1 d . . .
H37A H 0.3043 0.9105 0.0912 0.193 Uiso 1 1 calc R . .
H37B H 0.2737 1.0090 0.1197 0.193 Uiso 1 1 calc R . .
H37C H 0.2244 0.9561 0.0529 0.193 Uiso 1 1 calc R . .
C38 C 0.3624(4) 0.7569(4) 0.3918(4) 0.0788(13) Uani 1 1 d U . .
H38 H 0.3639 0.7034 0.3562 0.095 Uiso 1 1 calc R . .
C39 C 0.3106(6) 0.7277(7) 0.4562(5) 0.122(2) Uani 1 1 d U . .
H39A H 0.3223 0.6629 0.4700 0.182 Uiso 1 1 calc R . .
H39B H 0.2537 0.7337 0.4399 0.182 Uiso 1 1 calc R . .
H39C H 0.3229 0.7681 0.4995 0.182 Uiso 1 1 calc R . .
C40 C 0.4457(5) 0.7741(6) 0.4232(5) 0.110(2) Uani 1 1 d U . .
H40A H 0.4473 0.8324 0.4517 0.165 Uiso 1 1 calc R . .
H40B H 0.4816 0.7789 0.3825 0.165 Uiso 1 1 calc R . .
H40C H 0.4629 0.7225 0.4562 0.165 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
Pd1 C1 1.981(4) . ?
Pd1 C22 1.992(4) . ?
Pd1 N3 2.089(4) . ?
Pd1 Cl1 2.3818(15) . ?
N1 C1 1.335(5) . ?
N1 C2 1.390(6) . ?
N1 C4 1.447(6) . ?
N2 C3 1.370(6) . ?
N2 C1 1.372(6) . ?
N2 C13 1.441(6) . ?
N3 C28 1.268(5) . ?
N3 C29 1.434(6) . ?
C2 C3 1.302(8) . ?
C4 C5 1.374(7) . ?
C4 C9 1.383(7) . ?
C5 C6 1.404(7) . ?
C5 C10 1.501(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.370(7) . ?
C7 C12 1.528(7) . ?
C8 C9 1.390(7) . ?
C9 C11 1.504(7) . ?
C13 C14 1.372(7) . ?
C13 C18 1.401(7) . ?
C14 C15 1.387(7) . ?
C14 C19 1.507(8) . ?
C15 C16 1.403(9) . ?
C16 C17 1.325(10) . ?
C16 C21 1.518(9) . ?
C17 C18 1.395(8) . ?
C18 C20 1.467(9) . ?
C28 C27 1.443(6) . ?
C27 C26 1.390(7) . ?
C27 C22 1.402(7) . ?
C22 C23 1.384(6) . ?
C23 C24 1.388(7) . ?
C24 C25 1.318(8) . ?
C25 C26 1.389(8) . ?
C29 C30 1.369(7) . ?
C29 C34 1.396(6) . ?
C30 C31 1.399(7) . ?
C30 C35 1.522(7) . ?
C31 C32 1.375(8) . ?
C32 C33 1.357(8) . ?
C33 C34 1.391(7) . ?
C34 C38 1.514(8) . ?
C35 C36 1.508(9) . ?
C35 C37 1.542(10) . ?
C38 C40 1.456(10) . ?
C38 C39 1.519(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C22 95.21(17) . . ?
C1 Pd1 N3 175.63(14) . . ?
C22 Pd1 N3 81.11(16) . . ?
C1 Pd1 Cl1 92.25(13) . . ?
C22 Pd1 Cl1 172.54(13) . . ?
N3 Pd1 Cl1 91.44(10) . . ?
C1 N1 C2 110.9(4) . . ?
C1 N1 C4 126.6(4) . . ?
C2 N1 C4 122.5(4) . . ?
C3 N2 C1 109.8(4) . . ?
C3 N2 C13 123.2(4) . . ?
C1 N2 C13 127.0(4) . . ?
C28 N3 C29 118.2(4) . . ?
C28 N3 Pd1 112.7(3) . . ?
C29 N3 Pd1 129.1(2) . . ?
N1 C1 N2 104.1(4) . . ?
N1 C1 Pd1 125.0(3) . . ?
N2 C1 Pd1 130.7(3) . . ?
C3 C2 N1 106.9(5) . . ?
C2 C3 N2 108.2(5) . . ?
C5 C4 C9 122.2(4) . . ?
C5 C4 N1 118.1(4) . . ?
C9 C4 N1 119.6(4) . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 C10 122.3(5) . . ?
C6 C5 C10 119.8(4) . . ?
C7 C6 C5 121.3(5) . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 C12 120.3(5) . . ?
C6 C7 C12 120.7(5) . . ?
C7 C8 C9 121.7(5) . . ?
C4 C9 C8 118.0(5) . . ?
C4 C9 C11 121.8(5) . . ?
C8 C9 C11 120.1(5) . . ?
C14 C13 C18 122.0(5) . . ?
C14 C13 N2 119.5(4) . . ?
C18 C13 N2 118.2(5) . . ?
C13 C14 C15 118.5(5) . . ?
C13 C14 C19 121.6(5) . . ?
C15 C14 C19 119.6(5) . . ?
C14 C15 C16 121.3(6) . . ?
C17 C16 C15 117.0(5) . . ?
C17 C16 C21 123.8(7) . . ?
C15 C16 C21 119.1(7) . . ?
C16 C17 C18 125.6(6) . . ?
C17 C18 C13 115.3(5) . . ?
C17 C18 C20 119.7(6) . . ?
C13 C18 C20 125.0(5) . . ?
N3 C28 C27 118.3(4) . . ?
C26 C27 C22 122.3(4) . . ?
C26 C27 C28 122.0(5) . . ?
C22 C27 C28 115.6(4) . . ?
C23 C22 C27 115.8(4) . . ?
C23 C22 Pd1 131.9(4) . . ?
C27 C22 Pd1 112.2(3) . . ?
C22 C23 C24 120.6(5) . . ?
C25 C24 C23 123.1(5) . . ?
C24 C25 C26 119.0(5) . . ?
C25 C26 C27 119.0(5) . . ?
C30 C29 C34 123.4(4) . . ?
C30 C29 N3 118.5(4) . . ?
C34 C29 N3 118.2(4) . . ?
C29 C30 C31 117.1(5) . . ?
C29 C30 C35 122.9(4) . . ?
C31 C30 C35 120.0(5) . . ?
C32 C31 C30 121.1(5) . . ?
C33 C32 C31 120.0(5) . . ?
C32 C33 C34 121.7(5) . . ?
C33 C34 C29 116.7(5) . . ?
C33 C34 C38 120.2(5) . . ?
C29 C34 C38 123.1(5) . . ?
C36 C35 C30 113.5(5) . . ?
C36 C35 C37 110.8(6) . . ?
C30 C35 C37 109.4(5) . . ?
C40 C38 C34 114.1(6) . . ?
C40 C38 C39 108.5(6) . . ?
C34 C38 C39 110.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1007359'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H40 Cl N3 Pd'
_chemical_formula_sum            'C37 H40 Cl N3 Pd'
_chemical_formula_weight         668.57

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   10.524(5)
_cell_length_b                   17.000(9)
_cell_length_c                   20.028(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.973(7)
_cell_angle_gamma                90.00
_cell_volume                     3477(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5853
_cell_measurement_theta_min      2.3264
_cell_measurement_theta_max      25.3993

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_process_details   SADABS

_exptl_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17378
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6113
_reflns_number_gt                5023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+1.3014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6113
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.746661(18) 0.127721(12) 0.796480(10) 0.03768(8) Uani 1 1 d . . .
Cl1 Cl 0.92292(7) 0.20455(5) 0.77360(4) 0.0594(2) Uani 1 1 d . . .
N1 N 0.7695(2) 0.24844(14) 0.90887(11) 0.0462(5) Uani 1 1 d . . .
N2 N 0.5882(2) 0.26506(14) 0.83185(11) 0.0456(5) Uani 1 1 d . . .
N3 N 0.7865(2) 0.03171(13) 0.73915(10) 0.0430(5) Uani 1 1 d . . .
C1 C 0.6954(2) 0.21624(15) 0.84973(13) 0.0398(6) Uani 1 1 d . . .
C2 C 0.7105(3) 0.31629(19) 0.92629(15) 0.0598(8) Uani 1 1 d . . .
H2 H 0.7428 0.3483 0.9642 0.072 Uiso 1 1 calc R . .
C3 C 0.5992(3) 0.32684(19) 0.87855(15) 0.0593(8) Uani 1 1 d . . .
H3 H 0.5400 0.3678 0.8768 0.071 Uiso 1 1 calc R . .
C4 C 0.8976(3) 0.21953(17) 0.94613(13) 0.0458(7) Uani 1 1 d . . .
C5 C 0.9064(3) 0.14809(17) 0.98168(13) 0.0485(7) Uani 1 1 d . . .
C6 C 1.0323(3) 0.12081(19) 1.01412(14) 0.0577(8) Uani 1 1 d . . .
H6 H 1.0408 0.0724 1.0364 0.069 Uiso 1 1 calc R . .
C7 C 1.1443(3) 0.1638(2) 1.01397(14) 0.0596(8) Uani 1 1 d . . .
C8 C 1.1295(3) 0.2362(2) 0.98167(14) 0.0559(8) Uani 1 1 d . . .
H8 H 1.2037 0.2666 0.9833 0.067 Uiso 1 1 calc R . .
C9 C 1.0081(3) 0.26573(18) 0.94673(13) 0.0517(7) Uani 1 1 d . . .
C10 C 0.7884(3) 0.1004(2) 0.98760(16) 0.0670(9) Uani 1 1 d . . .
H10A H 0.7208 0.1350 0.9945 0.101 Uiso 1 1 calc R . .
H10B H 0.8128 0.0650 1.0259 0.101 Uiso 1 1 calc R . .
H10C H 0.7568 0.0707 0.9461 0.101 Uiso 1 1 calc R . .
C11 C 1.0001(4) 0.3438(2) 0.90954(17) 0.0700(9) Uani 1 1 d . . .
H11A H 0.9692 0.3836 0.9358 0.105 Uiso 1 1 calc R . .
H11B H 0.9407 0.3394 0.8651 0.105 Uiso 1 1 calc R . .
H11C H 1.0853 0.3581 0.9042 0.105 Uiso 1 1 calc R . .
C12 C 1.2792(4) 0.1328(3) 1.0499(2) 0.0918(13) Uani 1 1 d . . .
H12A H 1.3258 0.1183 1.0160 0.138 Uiso 1 1 calc R . .
H12B H 1.2699 0.0876 1.0770 0.138 Uiso 1 1 calc R . .
H12C H 1.3270 0.1729 1.0792 0.138 Uiso 1 1 calc R . .
C13 C 0.4742(3) 0.25416(17) 0.77426(14) 0.0454(6) Uani 1 1 d . . .
C14 C 0.3523(3) 0.2393(2) 0.78793(15) 0.0568(8) Uani 1 1 d . . .
C15 C 0.2442(3) 0.2304(2) 0.73166(19) 0.0662(9) Uani 1 1 d . . .
H15 H 0.1631 0.2190 0.7400 0.079 Uiso 1 1 calc R . .
C16 C 0.2534(3) 0.23802(19) 0.66427(17) 0.0587(8) Uani 1 1 d . . .
C17 C 0.3753(3) 0.25463(19) 0.65317(15) 0.0561(8) Uani 1 1 d . . .
H17 H 0.3831 0.2600 0.6081 0.067 Uiso 1 1 calc R . .
C18 C 0.4873(3) 0.26362(17) 0.70673(14) 0.0472(7) Uani 1 1 d . . .
C19 C 0.3310(4) 0.2344(3) 0.86028(18) 0.0885(13) Uani 1 1 d . . .
H19A H 0.3038 0.2849 0.8733 0.133 Uiso 1 1 calc R . .
H19B H 0.4112 0.2192 0.8919 0.133 Uiso 1 1 calc R . .
H19C H 0.2644 0.1961 0.8613 0.133 Uiso 1 1 calc R . .
C20 C 0.6151(3) 0.2856(2) 0.69007(16) 0.0651(9) Uani 1 1 d . . .
H20A H 0.6724 0.3089 0.7298 0.098 Uiso 1 1 calc R . .
H20B H 0.5989 0.3227 0.6528 0.098 Uiso 1 1 calc R . .
H20C H 0.6554 0.2393 0.6770 0.098 Uiso 1 1 calc R . .
C21 C 0.1319(3) 0.2305(2) 0.6057(2) 0.0874(12) Uani 1 1 d . . .
H21A H 0.1192 0.2783 0.5794 0.131 Uiso 1 1 calc R . .
H21B H 0.0571 0.2211 0.6241 0.131 Uiso 1 1 calc R . .
H21C H 0.1426 0.1875 0.5765 0.131 Uiso 1 1 calc R . .
C22 C 0.7066(3) -0.02633(17) 0.73765(14) 0.0493(7) Uani 1 1 d . . .
H22 H 0.7134 -0.0718 0.7129 0.059 Uiso 1 1 calc R . .
C23 C 0.6063(3) -0.01853(16) 0.77549(13) 0.0457(7) Uani 1 1 d . . .
C24 C 0.6063(2) 0.05370(16) 0.81086(13) 0.0420(6) Uani 1 1 d . . .
C25 C 0.5166(3) 0.06068(19) 0.85105(15) 0.0522(7) Uani 1 1 d . . .
H25 H 0.5138 0.1071 0.8752 0.063 Uiso 1 1 calc R . .
C26 C 0.4304(3) -0.0001(2) 0.85614(17) 0.0622(8) Uani 1 1 d . . .
H26 H 0.3718 0.0064 0.8838 0.075 Uiso 1 1 calc R . .
C27 C 0.4310(3) -0.0699(2) 0.82065(17) 0.0652(9) Uani 1 1 d . . .
H27 H 0.3722 -0.1098 0.8239 0.078 Uiso 1 1 calc R . .
C28 C 0.5193(3) -0.07995(19) 0.78038(16) 0.0586(8) Uani 1 1 d . . .
H28 H 0.5213 -0.1268 0.7567 0.070 Uiso 1 1 calc R . .
C29 C 0.8908(3) 0.02537(16) 0.70414(13) 0.0445(6) Uani 1 1 d . . .
C30 C 1.0167(3) 0.00802(19) 0.74278(15) 0.0543(7) Uani 1 1 d . . .
C31 C 1.1173(3) 0.0033(2) 0.70892(17) 0.0657(9) Uani 1 1 d . . .
H31 H 1.2011 -0.0096 0.7341 0.079 Uiso 1 1 calc R . .
C32 C 1.0969(3) 0.0173(2) 0.63845(18) 0.0653(9) Uani 1 1 d . . .
C33 C 0.9722(3) 0.03598(19) 0.60268(16) 0.0635(9) Uani 1 1 d . . .
H33 H 0.9572 0.0459 0.5558 0.076 Uiso 1 1 calc R . .
C34 C 0.8663(3) 0.04080(18) 0.63376(14) 0.0532(7) Uani 1 1 d . . .
C35 C 1.0442(3) -0.0044(2) 0.82039(16) 0.0759(11) Uani 1 1 d . . .
H35A H 1.0476 0.0457 0.8429 0.114 Uiso 1 1 calc R . .
H35B H 1.1265 -0.0308 0.8361 0.114 Uiso 1 1 calc R . .
H35C H 0.9757 -0.0357 0.8309 0.114 Uiso 1 1 calc R . .
C36 C 0.7307(3) 0.0655(3) 0.59302(16) 0.0803(11) Uani 1 1 d . . .
H36A H 0.6688 0.0248 0.5956 0.120 Uiso 1 1 calc R . .
H36B H 0.7322 0.0739 0.5458 0.120 Uiso 1 1 calc R . .
H36C H 0.7057 0.1133 0.6119 0.120 Uiso 1 1 calc R . .
C37 C 1.2112(4) 0.0128(3) 0.6045(2) 0.1037(15) Uani 1 1 d . . .
H37A H 1.2356 -0.0412 0.6011 0.156 Uiso 1 1 calc R . .
H37B H 1.2843 0.0414 0.6317 0.156 Uiso 1 1 calc R . .
H37C H 1.1860 0.0355 0.5594 0.156 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
Pd1 C1 1.993(3) . ?
Pd1 C24 2.014(3) . ?
Pd1 N3 2.095(2) . ?
Pd1 Cl1 2.4016(11) . ?
N1 C1 1.366(3) . ?
N1 C2 1.394(4) . ?
N1 C4 1.459(3) . ?
N2 C1 1.377(3) . ?
N2 C3 1.392(4) . ?
N2 C13 1.461(3) . ?
N3 C22 1.292(3) . ?
N3 C29 1.442(3) . ?
C2 C3 1.333(4) . ?
C4 C5 1.399(4) . ?
C4 C9 1.401(4) . ?
C5 C6 1.406(4) . ?
C5 C10 1.512(4) . ?
C6 C7 1.388(5) . ?
C7 C8 1.381(5) . ?
C7 C12 1.523(5) . ?
C8 C9 1.394(4) . ?
C9 C11 1.515(4) . ?
C13 C14 1.398(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.403(4) . ?
C14 C19 1.521(4) . ?
C15 C16 1.382(5) . ?
C16 C17 1.383(4) . ?
C16 C21 1.518(4) . ?
C17 C18 1.397(4) . ?
C18 C20 1.509(4) . ?
C22 C23 1.446(4) . ?
C23 C28 1.408(4) . ?
C23 C24 1.418(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.394(4) . ?
C26 C27 1.385(5) . ?
C27 C28 1.381(4) . ?
C29 C30 1.395(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.391(4) . ?
C30 C35 1.526(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.372(5) . ?
C32 C37 1.519(5) . ?
C33 C34 1.405(4) . ?
C34 C36 1.521(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C24 95.30(11) . . ?
C1 Pd1 N3 175.82(9) . . ?
C24 Pd1 N3 80.93(10) . . ?
C1 Pd1 Cl1 90.75(8) . . ?
C24 Pd1 Cl1 173.92(8) . . ?
N3 Pd1 Cl1 93.04(7) . . ?
C1 N1 C2 110.7(2) . . ?
C1 N1 C4 124.9(2) . . ?
C2 N1 C4 124.3(2) . . ?
C1 N2 C3 110.5(2) . . ?
C1 N2 C13 126.4(2) . . ?
C3 N2 C13 123.0(2) . . ?
C22 N3 C29 119.9(2) . . ?
C22 N3 Pd1 113.10(19) . . ?
C29 N3 Pd1 126.95(17) . . ?
N1 C1 N2 104.2(2) . . ?
N1 C1 Pd1 126.51(19) . . ?
N2 C1 Pd1 128.83(19) . . ?
C3 C2 N1 107.4(3) . . ?
C2 C3 N2 107.3(3) . . ?
C5 C4 C9 121.9(3) . . ?
C5 C4 N1 119.5(3) . . ?
C9 C4 N1 118.6(3) . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C10 123.4(3) . . ?
C6 C5 C10 119.1(3) . . ?
C7 C6 C5 122.1(3) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 121.1(3) . . ?
C6 C7 C12 120.8(3) . . ?
C7 C8 C9 122.8(3) . . ?
C8 C9 C4 117.4(3) . . ?
C8 C9 C11 119.9(3) . . ?
C4 C9 C11 122.7(3) . . ?
C14 C13 C18 121.2(3) . . ?
C14 C13 N2 119.1(2) . . ?
C18 C13 N2 119.6(2) . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C19 123.4(3) . . ?
C15 C14 C19 118.8(3) . . ?
C16 C15 C14 122.7(3) . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 C21 120.2(3) . . ?
C17 C16 C21 122.3(3) . . ?
C16 C17 C18 122.8(3) . . ?
C17 C18 C13 117.8(3) . . ?
C17 C18 C20 119.3(3) . . ?
C13 C18 C20 122.9(3) . . ?
N3 C22 C23 118.1(3) . . ?
C28 C23 C24 121.9(3) . . ?
C28 C23 C22 122.5(3) . . ?
C24 C23 C22 115.4(2) . . ?
C25 C24 C23 116.5(3) . . ?
C25 C24 Pd1 131.0(2) . . ?
C23 C24 Pd1 112.40(19) . . ?
C24 C25 C26 121.7(3) . . ?
C27 C26 C25 120.9(3) . . ?
C28 C27 C26 119.5(3) . . ?
C27 C28 C23 119.4(3) . . ?
C30 C29 C34 121.3(3) . . ?
C30 C29 N3 118.6(2) . . ?
C34 C29 N3 120.0(2) . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 C35 120.6(3) . . ?
C29 C30 C35 121.0(3) . . ?
C30 C31 C32 122.3(3) . . ?
C33 C32 C31 117.5(3) . . ?
C33 C32 C37 122.6(3) . . ?
C31 C32 C37 119.9(3) . . ?
C32 C33 C34 122.9(3) . . ?
C29 C34 C33 117.6(3) . . ?
C29 C34 C36 121.0(3) . . ?
C33 C34 C36 121.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1007364'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Cl N3 O Pd'
_chemical_formula_sum            'C40 H46 Cl N3 O Pd'
_chemical_formula_weight         726.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_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'
'-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                   18.812(2)
_cell_length_b                   20.016(3)
_cell_length_c                   20.045(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7547.5(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.2746
_cell_measurement_theta_max      27.7510

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8851
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_process_details   SADABS

_exptl_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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36800
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6642
_reflns_number_gt                5133
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+6.4936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6642
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.771324(11) 0.573781(11) 0.844784(11) 0.03495(9) Uani 1 1 d . . .
Cl1 Cl 0.80109(5) 0.68087(5) 0.86566(6) 0.0775(3) Uani 1 1 d . . .
O1 O 0.75204(11) 0.47650(10) 0.83235(11) 0.0491(5) Uani 1 1 d . . .
N1 N 0.91588(12) 0.53816(13) 0.79259(12) 0.0434(6) Uani 1 1 d . . .
N2 N 0.91477(12) 0.53705(14) 0.89933(12) 0.0461(6) Uani 1 1 d . . .
N3 N 0.66482(12) 0.59624(11) 0.84185(11) 0.0351(5) Uani 1 1 d . . .
C1 C 0.87335(14) 0.54961(15) 0.84593(14) 0.0367(6) Uani 1 1 d . . .
C2 C 0.98240(16) 0.51691(19) 0.81345(17) 0.0574(9) Uani 1 1 d . . .
H2 H 1.0204 0.5052 0.7861 0.069 Uiso 1 1 calc R . .
C3 C 0.98173(16) 0.51634(19) 0.87977(17) 0.0604(10) Uani 1 1 d . . .
H3 H 1.0191 0.5043 0.9077 0.072 Uiso 1 1 calc R . .
C4 C 0.89691(15) 0.54770(16) 0.72355(15) 0.0424(7) Uani 1 1 d . . .
C5 C 0.87258(16) 0.49327(17) 0.68739(16) 0.0487(8) Uani 1 1 d . . .
C6 C 0.85728(18) 0.5030(2) 0.62055(18) 0.0620(9) Uani 1 1 d . . .
H6 H 0.8404 0.4672 0.5957 0.074 Uiso 1 1 calc R . .
C7 C 0.8660(2) 0.5632(3) 0.58980(18) 0.0707(11) Uani 1 1 d . . .
C8 C 0.8910(2) 0.6165(2) 0.6272(2) 0.0695(11) Uani 1 1 d . . .
H8 H 0.8972 0.6578 0.6066 0.083 Uiso 1 1 calc R . .
C9 C 0.90730(17) 0.61004(18) 0.69487(17) 0.0536(8) Uani 1 1 d . . .
C10 C 0.8656(2) 0.42577(17) 0.7187(2) 0.0647(10) Uani 1 1 d . . .
H10A H 0.9109 0.4118 0.7357 0.097 Uiso 1 1 calc R . .
H10B H 0.8494 0.3943 0.6859 0.097 Uiso 1 1 calc R . .
H10C H 0.8318 0.4279 0.7546 0.097 Uiso 1 1 calc R . .
C11 C 0.9347(2) 0.66884(19) 0.7340(2) 0.0789(12) Uani 1 1 d . . .
H11A H 0.8984 0.6843 0.7639 0.118 Uiso 1 1 calc R . .
H11B H 0.9474 0.7041 0.7038 0.118 Uiso 1 1 calc R . .
H11C H 0.9758 0.6556 0.7591 0.118 Uiso 1 1 calc R . .
C12 C 0.8511(3) 0.5727(3) 0.5160(2) 0.123(2) Uani 1 1 d . . .
H12A H 0.8332 0.6170 0.5085 0.184 Uiso 1 1 calc R . .
H12B H 0.8164 0.5406 0.5018 0.184 Uiso 1 1 calc R . .
H12C H 0.8942 0.5665 0.4912 0.184 Uiso 1 1 calc R . .
C13 C 0.89328(16) 0.54630(18) 0.96781(15) 0.0497(8) Uani 1 1 d . . .
C14 C 0.85785(17) 0.4948(2) 1.00003(17) 0.0571(9) Uani 1 1 d . . .
C15 C 0.83687(19) 0.5061(3) 1.06545(19) 0.0766(13) Uani 1 1 d . . .
H15 H 0.8124 0.4727 1.0880 0.092 Uiso 1 1 calc R . .
C16 C 0.8510(2) 0.5647(3) 1.0978(2) 0.0849(15) Uani 1 1 d . . .
C17 C 0.8882(2) 0.6137(3) 1.0645(2) 0.0852(14) Uani 1 1 d . . .
H17 H 0.8989 0.6532 1.0868 0.102 Uiso 1 1 calc R . .
C18 C 0.9105(2) 0.6062(2) 0.99887(18) 0.0670(10) Uani 1 1 d . . .
C19 C 0.8456(2) 0.4286(2) 0.9664(2) 0.0774(12) Uani 1 1 d . . .
H19A H 0.8140 0.4346 0.9293 0.116 Uiso 1 1 calc R . .
H19B H 0.8250 0.3979 0.9976 0.116 Uiso 1 1 calc R . .
H19C H 0.8902 0.4112 0.9508 0.116 Uiso 1 1 calc R . .
C20 C 0.9514(3) 0.6601(2) 0.9639(2) 0.0989(15) Uani 1 1 d . . .
H20A H 0.9519 0.6996 0.9909 0.148 Uiso 1 1 calc R . .
H20B H 0.9293 0.6697 0.9218 0.148 Uiso 1 1 calc R . .
H20C H 0.9993 0.6453 0.9565 0.148 Uiso 1 1 calc R . .
C21 C 0.8285(3) 0.5760(4) 1.1697(2) 0.136(3) Uani 1 1 d . . .
H21A H 0.7931 0.6105 1.1713 0.204 Uiso 1 1 calc R . .
H21B H 0.8691 0.5893 1.1955 0.204 Uiso 1 1 calc R . .
H21C H 0.8092 0.5354 1.1876 0.204 Uiso 1 1 calc R . .
C22 C 0.69001(15) 0.44715(14) 0.83698(13) 0.0375(6) Uani 1 1 d . . .
C23 C 0.68935(18) 0.37645(15) 0.83719(16) 0.0486(8) Uani 1 1 d . . .
H23 H 0.7321 0.3532 0.8351 0.058 Uiso 1 1 calc R . .
C24 C 0.6270(2) 0.34181(17) 0.84047(17) 0.0580(9) Uani 1 1 d . . .
H24 H 0.6282 0.2954 0.8404 0.070 Uiso 1 1 calc R . .
C25 C 0.56195(19) 0.37415(17) 0.84391(18) 0.0584(9) Uani 1 1 d . . .
H25 H 0.5199 0.3499 0.8459 0.070 Uiso 1 1 calc R . .
C26 C 0.56091(17) 0.44215(16) 0.84436(16) 0.0479(8) Uani 1 1 d . . .
H26 H 0.5174 0.4641 0.8469 0.058 Uiso 1 1 calc R . .
C27 C 0.62394(14) 0.48019(13) 0.84106(13) 0.0345(6) Uani 1 1 d . . .
C28 C 0.61595(15) 0.55111(14) 0.84084(13) 0.0360(6) Uani 1 1 d . . .
H28 H 0.5694 0.5668 0.8399 0.043 Uiso 1 1 calc R . .
C29 C 0.63929(15) 0.66455(13) 0.84265(15) 0.0399(7) Uani 1 1 d . . .
C30 C 0.63913(18) 0.70042(15) 0.78331(17) 0.0523(8) Uani 1 1 d . . .
C31 C 0.6096(2) 0.76404(17) 0.7852(2) 0.0697(11) Uani 1 1 d . . .
H31 H 0.6073 0.7890 0.7462 0.084 Uiso 1 1 calc R . .
C32 C 0.5838(3) 0.79076(19) 0.8433(2) 0.0784(13) Uani 1 1 d . . .
H32 H 0.5628 0.8328 0.8432 0.094 Uiso 1 1 calc R . .
C33 C 0.5889(2) 0.75563(18) 0.9014(2) 0.0747(12) Uani 1 1 d . . .
H33 H 0.5732 0.7751 0.9409 0.090 Uiso 1 1 calc R . .
C34 C 0.61702(18) 0.69145(16) 0.90302(17) 0.0519(8) Uani 1 1 d . . .
C35 C 0.6708(3) 0.67379(19) 0.7189(2) 0.0772(12) Uani 1 1 d . . .
H35 H 0.6920 0.6300 0.7281 0.093 Uiso 1 1 calc R . .
C36 C 0.7291(2) 0.7200(3) 0.6927(3) 0.1116(19) Uani 1 1 d . . .
H36A H 0.7082 0.7613 0.6781 0.167 Uiso 1 1 calc R . .
H36B H 0.7529 0.6990 0.6559 0.167 Uiso 1 1 calc R . .
H36C H 0.7627 0.7288 0.7276 0.167 Uiso 1 1 calc R . .
C37 C 0.6149(3) 0.6651(3) 0.6653(3) 0.123(2) Uani 1 1 d . . .
H37A H 0.5812 0.6318 0.6792 0.184 Uiso 1 1 calc R . .
H37B H 0.6373 0.6511 0.6246 0.184 Uiso 1 1 calc R . .
H37C H 0.5908 0.7067 0.6582 0.184 Uiso 1 1 calc R . .
C38 C 0.6247(2) 0.65424(19) 0.96840(18) 0.0654(10) Uani 1 1 d . . .
H38 H 0.6506 0.6128 0.9590 0.078 Uiso 1 1 calc R . .
C39 C 0.6687(4) 0.6938(3) 1.0178(3) 0.143(3) Uani 1 1 d . . .
H39A H 0.7108 0.7102 0.9962 0.215 Uiso 1 1 calc R . .
H39B H 0.6820 0.6655 1.0544 0.215 Uiso 1 1 calc R . .
H39C H 0.6413 0.7308 1.0342 0.215 Uiso 1 1 calc R . .
C40 C 0.5537(3) 0.6347(3) 0.9973(3) 0.126(2) Uani 1 1 d . . .
H40A H 0.5276 0.6742 1.0090 0.189 Uiso 1 1 calc R . .
H40B H 0.5609 0.6080 1.0365 0.189 Uiso 1 1 calc R . .
H40C H 0.5273 0.6095 0.9649 0.189 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
Pd1 C1 1.979(3) . ?
Pd1 O1 1.996(2) . ?
Pd1 N3 2.054(2) . ?
Pd1 Cl1 2.2545(10) . ?
O1 C22 1.310(4) . ?
N1 C1 1.355(4) . ?
N1 C2 1.386(4) . ?
N1 C4 1.442(4) . ?
N2 C1 1.348(4) . ?
N2 C3 1.383(4) . ?
N2 C13 1.443(4) . ?
N3 C28 1.289(4) . ?
N3 C29 1.449(4) . ?
C2 C3 1.330(5) . ?
C4 C5 1.386(4) . ?
C4 C9 1.388(5) . ?
C5 C6 1.384(5) . ?
C5 C10 1.495(5) . ?
C6 C7 1.363(5) . ?
C7 C8 1.386(6) . ?
C7 C12 1.517(5) . ?
C8 C9 1.397(5) . ?
C9 C11 1.505(5) . ?
C13 C14 1.388(5) . ?
C13 C18 1.389(5) . ?
C14 C15 1.388(5) . ?
C14 C19 1.503(5) . ?
C15 C16 1.365(6) . ?
C16 C17 1.378(7) . ?
C16 C21 1.518(6) . ?
C17 C18 1.388(6) . ?
C18 C20 1.500(6) . ?
C22 C27 1.410(4) . ?
C22 C23 1.415(4) . ?
C23 C24 1.364(5) . ?
C24 C25 1.386(5) . ?
C25 C26 1.361(4) . ?
C26 C27 1.411(4) . ?
C27 C28 1.427(4) . ?
C29 C34 1.389(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.390(4) . ?
C30 C35 1.518(5) . ?
C31 C32 1.370(5) . ?
C32 C33 1.363(5) . ?
C33 C34 1.390(4) . ?
C34 C38 1.514(5) . ?
C35 C37 1.512(7) . ?
C35 C36 1.528(6) . ?
C38 C40 1.508(6) . ?
C38 C39 1.515(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
C1 Pd1 O1 86.52(10) . . ?
C1 Pd1 N3 178.21(10) . . ?
O1 Pd1 N3 91.87(9) . . ?
C1 Pd1 Cl1 89.40(9) . . ?
O1 Pd1 Cl1 174.64(7) . . ?
N3 Pd1 Cl1 92.26(7) . . ?
C22 O1 Pd1 126.19(18) . . ?
C1 N1 C2 110.3(2) . . ?
C1 N1 C4 126.1(2) . . ?
C2 N1 C4 123.6(2) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C13 124.7(2) . . ?
C3 N2 C13 124.3(3) . . ?
C28 N3 C29 115.1(2) . . ?
C28 N3 Pd1 122.87(19) . . ?
C29 N3 Pd1 121.96(18) . . ?
N2 C1 N1 104.7(2) . . ?
N2 C1 Pd1 128.0(2) . . ?
N1 C1 Pd1 127.2(2) . . ?
C3 C2 N1 107.2(3) . . ?
C2 C3 N2 106.8(3) . . ?
C5 C4 C9 122.4(3) . . ?
C5 C4 N1 118.7(3) . . ?
C9 C4 N1 118.8(3) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C10 121.0(3) . . ?
C4 C5 C10 121.3(3) . . ?
C7 C6 C5 122.5(4) . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 C12 121.9(4) . . ?
C8 C7 C12 119.5(4) . . ?
C7 C8 C9 121.8(4) . . ?
C4 C9 C8 117.1(3) . . ?
C4 C9 C11 122.4(3) . . ?
C8 C9 C11 120.5(3) . . ?
C14 C13 C18 123.0(3) . . ?
C14 C13 N2 118.8(3) . . ?
C18 C13 N2 118.2(3) . . ?
C13 C14 C15 117.0(4) . . ?
C13 C14 C19 121.3(3) . . ?
C15 C14 C19 121.6(4) . . ?
C16 C15 C14 122.3(4) . . ?
C15 C16 C17 118.6(4) . . ?
C15 C16 C21 121.7(5) . . ?
C17 C16 C21 119.7(5) . . ?
C18 C17 C16 122.4(4) . . ?
C17 C18 C13 116.6(4) . . ?
C17 C18 C20 121.4(4) . . ?
C13 C18 C20 122.0(3) . . ?
O1 C22 C27 125.4(3) . . ?
O1 C22 C23 117.2(3) . . ?
C27 C22 C23 117.4(3) . . ?
C24 C23 C22 121.1(3) . . ?
C23 C24 C25 121.6(3) . . ?
C26 C25 C24 118.7(3) . . ?
C25 C26 C27 121.8(3) . . ?
C26 C27 C22 119.4(3) . . ?
C26 C27 C28 116.6(3) . . ?
C22 C27 C28 124.0(2) . . ?
N3 C28 C27 128.4(3) . . ?
C34 C29 C30 123.0(3) . . ?
C34 C29 N3 118.4(3) . . ?
C30 C29 N3 118.6(3) . . ?
C29 C30 C31 116.8(3) . . ?
C29 C30 C35 123.1(3) . . ?
C31 C30 C35 120.1(3) . . ?
C32 C31 C30 121.5(4) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C34 121.6(4) . . ?
C29 C34 C33 116.9(3) . . ?
C29 C34 C38 122.3(3) . . ?
C33 C34 C38 120.7(3) . . ?
C37 C35 C30 111.8(4) . . ?
C37 C35 C36 108.9(4) . . ?
C30 C35 C36 111.2(4) . . ?
C40 C38 C39 111.6(4) . . ?
C40 C38 C34 112.0(3) . . ?
C39 C38 C34 111.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.058
