# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mo_20150312c_0m
_database_code_depnum_ccdc_archive 'CCDC 1445502'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H52 Cl2 N4 O3 Pd'
_chemical_formula_weight         754.11

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/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                   15.909(3)
_cell_length_b                   14.083(2)
_cell_length_c                   17.085(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.674(3)
_cell_angle_gamma                90.00
_cell_volume                     3823.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.33

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      100(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 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30873
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7492
_reflns_number_gt                6463
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0940P)²+1.9964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7492
_refine_ls_number_parameters     417
_refine_ls_number_restraints     815
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.248
_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 0.771309(14) 0.573811(16) 0.919549(14) 0.03722(13) Uani 1 1 d . . .
Cl1 Cl 0.84435(7) 0.64800(8) 1.02171(6) 0.0603(3) Uani 1 1 d . . .
Cl2 Cl 0.69800(6) 0.49577(6) 0.82025(6) 0.0525(2) Uani 1 1 d . . .
N1 N 0.64057(16) 0.72289(18) 0.88005(15) 0.0349(5) Uani 1 1 d . . .
N2 N 0.76203(16) 0.76219(18) 0.84120(15) 0.0353(5) Uani 1 1 d . . .
N3 N 0.8248(2) 0.4449(2) 0.9572(2) 0.0535(8) Uani 1 1 d . . .
N4 N 0.9034(3) 0.4178(3) 0.9446(3) 0.0740(12) Uani 1 1 d . . .
O1 O 0.3415(7) 0.9337(6) 0.8182(5) 0.183(3) Uani 1 1 d DU . .
O2 O 0.2488(9) 0.8533(10) 0.8564(8) 0.282(4) Uani 1 1 d DU . .
O3 O 0.4376(8) 0.9216(7) 0.8518(6) 0.229(3) Uani 1 1 d U . .
H3A H 0.4496 0.9722 0.8276 0.344 Uiso 1 1 d R . .
H3B H 0.3987 0.8921 0.8261 0.344 Uiso 1 1 d R . .
C1 C 0.72143(19) 0.6939(2) 0.88035(17) 0.0340(6) Uani 1 1 d U . .
C2 C 0.7063(2) 0.8328(2) 0.8154(2) 0.0421(7) Uani 1 1 d U . .
H2 H 0.7189 0.8863 0.7862 0.051 Uiso 1 1 calc R . .
C3 C 0.6307(2) 0.8085(2) 0.8408(2) 0.0432(7) Uani 1 1 d U . .
H3 H 0.5810 0.8428 0.8335 0.052 Uiso 1 1 calc R . .
C4 C 0.5731(2) 0.6792(2) 0.9217(2) 0.0398(7) Uani 1 1 d U . .
C5 C 0.5086(2) 0.6322(3) 0.8798(2) 0.0477(7) Uani 1 1 d U . .
C6 C 0.4440(3) 0.5950(3) 0.9234(3) 0.0611(10) Uani 1 1 d U . .
H6 H 0.3996 0.5633 0.8976 0.073 Uiso 1 1 calc R . .
C7 C 0.4447(3) 0.6043(3) 1.0032(3) 0.0650(10) Uani 1 1 d U . .
H7 H 0.4016 0.5774 1.0307 0.078 Uiso 1 1 calc R . .
C8 C 0.5079(3) 0.6524(3) 1.0431(3) 0.0593(9) Uani 1 1 d U . .
H8 H 0.5067 0.6588 1.0972 0.071 Uiso 1 1 calc R . .
C9 C 0.5745(2) 0.6923(3) 1.0032(2) 0.0476(8) Uani 1 1 d U . .
C10 C 0.5056(3) 0.6228(3) 0.7907(3) 0.0589(9) Uani 1 1 d U . .
H10 H 0.5618 0.6372 0.7727 0.071 Uiso 1 1 calc R . .
C11 C 0.4819(4) 0.5234(4) 0.7626(4) 0.0817(14) Uani 1 1 d U . .
H11A H 0.5179 0.4778 0.7891 0.122 Uiso 1 1 calc R . .
H11B H 0.4885 0.5191 0.7071 0.122 Uiso 1 1 calc R . .
H11C H 0.4244 0.5107 0.7738 0.122 Uiso 1 1 calc R . .
C12 C 0.4438(4) 0.6953(4) 0.7532(3) 0.0894(16) Uani 1 1 d U . .
H12A H 0.4494 0.6960 0.6975 0.134 Uiso 1 1 calc R . .
H12B H 0.4561 0.7572 0.7742 0.134 Uiso 1 1 calc R . .
H12C H 0.3873 0.6778 0.7645 0.134 Uiso 1 1 calc R . .
C13 C 0.6410(3) 0.7499(3) 1.0467(2) 0.0586(9) Uani 1 1 d U . .
H13 H 0.6917 0.7470 1.0164 0.070 Uiso 1 1 calc R . .
C14 C 0.6148(4) 0.8546(4) 1.0505(4) 0.0917(16) Uani 1 1 d U . .
H14A H 0.6109 0.8805 0.9984 0.138 Uiso 1 1 calc R . .
H14B H 0.6560 0.8893 1.0817 0.138 Uiso 1 1 calc R . .
H14C H 0.5611 0.8593 1.0735 0.138 Uiso 1 1 calc R . .
C15 C 0.6646(4) 0.7108(5) 1.1285(3) 0.0896(16) Uani 1 1 d U . .
H15A H 0.6182 0.7190 1.1617 0.134 Uiso 1 1 calc R . .
H15B H 0.7127 0.7445 1.1503 0.134 Uiso 1 1 calc R . .
H15C H 0.6779 0.6445 1.1246 0.134 Uiso 1 1 calc R . .
C16 C 0.85220(19) 0.7690(2) 0.83386(19) 0.0385(6) Uani 1 1 d U . .
C17 C 0.8891(2) 0.7171(2) 0.7746(2) 0.0438(7) Uani 1 1 d U . .
C18 C 0.9759(2) 0.7255(3) 0.7701(2) 0.0541(9) Uani 1 1 d U . .
H18 H 1.0031 0.6914 0.7321 0.065 Uiso 1 1 calc R . .
C19 C 1.0224(2) 0.7833(3) 0.8205(3) 0.0590(9) Uani 1 1 d U . .
H19 H 1.0804 0.7872 0.8165 0.071 Uiso 1 1 calc R . .
C20 C 0.9839(2) 0.8352(3) 0.8765(2) 0.0537(9) Uani 1 1 d U . .
H20 H 1.0163 0.8746 0.9095 0.064 Uiso 1 1 calc R . .
C21 C 0.8971(2) 0.8303(3) 0.8852(2) 0.0448(7) Uani 1 1 d U . .
C22 C 0.8370(2) 0.6603(3) 0.7145(2) 0.0471(8) Uani 1 1 d U . .
H22 H 0.7879 0.6356 0.7406 0.057 Uiso 1 1 calc R . .
C23 C 0.8051(4) 0.7235(3) 0.6485(3) 0.0743(13) Uani 1 1 d U . .
H23A H 0.7775 0.7778 0.6696 0.112 Uiso 1 1 calc R . .
H23B H 0.7659 0.6889 0.6150 0.112 Uiso 1 1 calc R . .
H23C H 0.8515 0.7442 0.6189 0.112 Uiso 1 1 calc R . .
C24 C 0.8832(4) 0.5757(3) 0.6811(3) 0.0740(13) Uani 1 1 d U . .
H24A H 0.9291 0.5981 0.6516 0.111 Uiso 1 1 calc R . .
H24B H 0.8451 0.5398 0.6475 0.111 Uiso 1 1 calc R . .
H24C H 0.9045 0.5361 0.7232 0.111 Uiso 1 1 calc R . .
C25 C 0.8555(3) 0.8926(3) 0.9443(2) 0.0527(8) Uani 1 1 d U . .
H25 H 0.7984 0.8684 0.9502 0.063 Uiso 1 1 calc R . .
C26 C 0.8479(3) 0.9940(3) 0.9133(3) 0.0726(12) Uani 1 1 d U . .
H26A H 0.9030 1.0215 0.9111 0.109 Uiso 1 1 calc R . .
H26B H 0.8148 1.0310 0.9477 0.109 Uiso 1 1 calc R . .
H26C H 0.8212 0.9933 0.8618 0.109 Uiso 1 1 calc R . .
C27 C 0.9006(3) 0.8917(4) 1.0253(3) 0.0727(12) Uani 1 1 d U . .
H27A H 0.9060 0.8275 1.0436 0.109 Uiso 1 1 calc R . .
H27B H 0.8686 0.9278 1.0612 0.109 Uiso 1 1 calc R . .
H27C H 0.9555 0.9194 1.0221 0.109 Uiso 1 1 calc R . .
C28 C 0.7932(3) 0.3769(3) 0.9997(3) 0.0724(12) Uani 1 1 d U . .
H28 H 0.7387 0.3768 1.0173 0.087 Uiso 1 1 calc R . .
C29 C 0.8509(4) 0.3062(4) 1.0146(4) 0.0862(16) Uani 1 1 d U . .
H29 H 0.8438 0.2510 1.0433 0.103 Uiso 1 1 calc R . .
C30 C 0.9192(4) 0.3339(4) 0.9790(4) 0.0903(16) Uani 1 1 d U . .
H30 H 0.9696 0.3005 0.9782 0.108 Uiso 1 1 calc R . .
C31 C 0.9572(4) 0.4739(6) 0.8973(5) 0.116(2) Uani 1 1 d U . .
H31A H 0.9616 0.4443 0.8470 0.174 Uiso 1 1 calc R . .
H31B H 1.0121 0.4784 0.9229 0.174 Uiso 1 1 calc R . .
H31C H 0.9338 0.5363 0.8905 0.174 Uiso 1 1 calc R . .
C32 C 0.3714(9) 0.8644(9) 0.9433(6) 0.190(4) Uani 1 1 d DU . .
H32A H 0.3917 0.9197 0.9711 0.285 Uiso 1 1 calc R . .
H32B H 0.4180 0.8303 0.9232 0.285 Uiso 1 1 calc R . .
H32C H 0.3421 0.8241 0.9783 0.285 Uiso 1 1 calc R . .
C33 C 0.3153(9) 0.8926(11) 0.8800(7) 0.212(3) Uani 1 1 d DU . .
C34 C 0.3130(11) 0.9498(10) 0.7472(7) 0.217(3) Uani 1 1 d DU . .
H34A H 0.2548 0.9290 0.7429 0.260 Uiso 1 1 calc R . .
H34B H 0.3443 0.9104 0.7122 0.260 Uiso 1 1 calc R . .
C35 C 0.3164(10) 1.0459(10) 0.7197(8) 0.214(4) Uani 1 1 d DU . .
H35A H 0.2720 1.0821 0.7416 0.321 Uiso 1 1 calc R . .
H35B H 0.3096 1.0466 0.6635 0.321 Uiso 1 1 calc R . .
H35C H 0.3697 1.0733 0.7355 0.321 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 1.972(3) . ?
Pd1 N3 2.093(3) . ?
Pd1 Cl2 2.2938(10) . ?
Pd1 Cl1 2.3020(10) . ?
N1 C1 1.349(4) . ?
N1 C3 1.385(4) . ?
N1 C4 1.451(4) . ?
N2 C1 1.352(4) . ?
N2 C2 1.390(4) . ?
N2 C16 1.449(4) . ?
N3 C28 1.316(6) . ?
N3 N4 1.335(5) . ?
N4 C30 1.339(6) . ?
N4 C31 1.440(8) . ?
O1 C33 1.289(10) . ?
O1 C34 1.296(9) . ?
O1 H3B 1.0844 . ?
O2 C33 1.244(10) . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8499 . ?
C2 C3 1.341(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.391(5) . ?
C4 C9 1.405(5) . ?
C5 C6 1.398(6) . ?
C5 C10 1.527(6) . ?
C6 C7 1.369(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(5) . ?
C8 H8 0.9300 . ?
C9 C13 1.503(6) . ?
C10 C11 1.521(7) . ?
C10 C12 1.535(7) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.531(7) . ?
C13 C14 1.533(7) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.400(5) . ?
C16 C21 1.402(5) . ?
C17 C18 1.392(5) . ?
C17 C22 1.517(5) . ?
C18 C19 1.374(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(5) . ?
C20 H20 0.9300 . ?
C21 C25 1.514(5) . ?
C22 C23 1.506(6) . ?
C22 C24 1.525(6) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.526(6) . ?
C25 C27 1.529(6) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.370(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.328(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.426(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C35 1.435(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 178.06(13) . . ?
C1 Pd1 Cl2 88.69(9) . . ?
N3 Pd1 Cl2 89.84(10) . . ?
C1 Pd1 Cl1 92.82(9) . . ?
N3 Pd1 Cl1 88.68(10) . . ?
Cl2 Pd1 Cl1 178.18(4) . . ?
C1 N1 C3 110.6(3) . . ?
C1 N1 C4 126.6(3) . . ?
C3 N1 C4 122.5(3) . . ?
C1 N2 C2 110.7(3) . . ?
C1 N2 C16 126.0(3) . . ?
C2 N2 C16 123.0(3) . . ?
C28 N3 N4 105.4(3) . . ?
C28 N3 Pd1 129.8(3) . . ?
N4 N3 Pd1 124.7(3) . . ?
N3 N4 C30 109.9(4) . . ?
N3 N4 C31 121.3(4) . . ?
C30 N4 C31 128.8(5) . . ?
C33 O1 C34 137.0(13) . . ?
C33 O1 H3B 87.6 . . ?
C34 O1 H3B 117.7 . . ?
H3A O3 H3B 109.5 . . ?
N1 C1 N2 105.1(3) . . ?
N1 C1 Pd1 129.0(2) . . ?
N2 C1 Pd1 125.7(2) . . ?
C3 C2 N2 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C2 C3 N1 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C5 C4 C9 123.3(3) . . ?
C5 C4 N1 119.7(3) . . ?
C9 C4 N1 116.9(3) . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C10 122.8(3) . . ?
C6 C5 C10 120.6(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 116.9(4) . . ?
C8 C9 C13 120.4(4) . . ?
C4 C9 C13 122.7(3) . . ?
C11 C10 C5 112.9(4) . . ?
C11 C10 C12 109.6(4) . . ?
C5 C10 C12 110.4(4) . . ?
C11 C10 H10 107.9 . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 113.2(4) . . ?
C9 C13 C14 110.7(4) . . ?
C15 C13 C14 111.3(4) . . ?
C9 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.7(3) . . ?
C17 C16 N2 118.6(3) . . ?
C21 C16 N2 117.7(3) . . ?
C18 C17 C16 116.5(3) . . ?
C18 C17 C22 121.3(3) . . ?
C16 C17 C22 122.0(3) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 116.2(3) . . ?
C20 C21 C25 120.5(3) . . ?
C16 C21 C25 123.2(3) . . ?
C23 C22 C17 110.5(3) . . ?
C23 C22 C24 109.4(4) . . ?
C17 C22 C24 114.0(4) . . ?
C23 C22 H22 107.6 . . ?
C17 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 109.9(4) . . ?
C21 C25 C27 113.5(4) . . ?
C26 C25 C27 110.4(4) . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 111.2(5) . . ?
N3 C28 H28 124.4 . . ?
C29 C28 H28 124.4 . . ?
C30 C29 C28 104.9(5) . . ?
C30 C29 H29 127.5 . . ?
C28 C29 H29 127.5 . . ?
C29 C30 N4 108.6(5) . . ?
C29 C30 H30 125.7 . . ?
N4 C30 H30 125.7 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 O1 103.7(12) . . ?
O2 C33 C32 127.9(14) . . ?
O1 C33 C32 122.1(12) . . ?
O1 C34 C35 117.1(12) . . ?
O1 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
O1 C34 H34B 108.0 . . ?
C35 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 N3 C28 -121(4) . . . . ?
Cl2 Pd1 N3 C28 -80.0(4) . . . . ?
Cl1 Pd1 N3 C28 99.0(4) . . . . ?
C1 Pd1 N3 N4 63(4) . . . . ?
Cl2 Pd1 N3 N4 103.5(4) . . . . ?
Cl1 Pd1 N3 N4 -77.5(4) . . . . ?
C28 N3 N4 C30 0.1(6) . . . . ?
Pd1 N3 N4 C30 177.3(4) . . . . ?
C28 N3 N4 C31 177.9(6) . . . . ?
Pd1 N3 N4 C31 -4.9(8) . . . . ?
C3 N1 C1 N2 0.2(3) . . . . ?
C4 N1 C1 N2 -173.1(3) . . . . ?
C3 N1 C1 Pd1 -174.7(2) . . . . ?
C4 N1 C1 Pd1 12.1(5) . . . . ?
C2 N2 C1 N1 -1.0(3) . . . . ?
C16 N2 C1 N1 172.2(3) . . . . ?
C2 N2 C1 Pd1 174.0(2) . . . . ?
C16 N2 C1 Pd1 -12.7(4) . . . . ?
N3 Pd1 C1 N1 109(4) . . . . ?
Cl2 Pd1 C1 N1 67.7(3) . . . . ?
Cl1 Pd1 C1 N1 -111.3(3) . . . . ?
N3 Pd1 C1 N2 -65(4) . . . . ?
Cl2 Pd1 C1 N2 -106.2(3) . . . . ?
Cl1 Pd1 C1 N2 74.8(3) . . . . ?
C1 N2 C2 C3 1.5(4) . . . . ?
C16 N2 C2 C3 -172.0(3) . . . . ?
N2 C2 C3 N1 -1.4(4) . . . . ?
C1 N1 C3 C2 0.8(4) . . . . ?
C4 N1 C3 C2 174.4(3) . . . . ?
C1 N1 C4 C5 -110.5(4) . . . . ?
C3 N1 C4 C5 77.0(4) . . . . ?
C1 N1 C4 C9 73.4(4) . . . . ?
C3 N1 C4 C9 -99.1(4) . . . . ?
C9 C4 C5 C6 -1.7(5) . . . . ?
N1 C4 C5 C6 -177.6(3) . . . . ?
C9 C4 C5 C10 176.8(3) . . . . ?
N1 C4 C5 C10 0.9(5) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C10 C5 C6 C7 -178.7(4) . . . . ?
C5 C6 C7 C8 1.6(7) . . . . ?
C6 C7 C8 C9 -1.0(7) . . . . ?
C7 C8 C9 C4 -0.8(6) . . . . ?
C7 C8 C9 C13 176.4(4) . . . . ?
C5 C4 C9 C8 2.2(5) . . . . ?
N1 C4 C9 C8 178.2(3) . . . . ?
C5 C4 C9 C13 -174.9(3) . . . . ?
N1 C4 C9 C13 1.0(5) . . . . ?
C4 C5 C10 C11 135.8(4) . . . . ?
C6 C5 C10 C11 -45.8(5) . . . . ?
C4 C5 C10 C12 -101.2(5) . . . . ?
C6 C5 C10 C12 77.3(5) . . . . ?
C8 C9 C13 C15 37.7(5) . . . . ?
C4 C9 C13 C15 -145.3(4) . . . . ?
C8 C9 C13 C14 -88.1(5) . . . . ?
C4 C9 C13 C14 88.9(5) . . . . ?
C1 N2 C16 C17 84.4(4) . . . . ?
C2 N2 C16 C17 -103.1(4) . . . . ?
C1 N2 C16 C21 -97.8(4) . . . . ?
C2 N2 C16 C21 74.7(4) . . . . ?
C21 C16 C17 C18 2.6(5) . . . . ?
N2 C16 C17 C18 -179.7(3) . . . . ?
C21 C16 C17 C22 -172.9(3) . . . . ?
N2 C16 C17 C22 4.7(5) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C22 C17 C18 C19 174.5(4) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C20 C21 C16 0.4(5) . . . . ?
C19 C20 C21 C25 -176.4(4) . . . . ?
C17 C16 C21 C20 -2.3(5) . . . . ?
N2 C16 C21 C20 -180.0(3) . . . . ?
C17 C16 C21 C25 174.5(3) . . . . ?
N2 C16 C21 C25 -3.2(5) . . . . ?
C18 C17 C22 C23 -91.9(5) . . . . ?
C16 C17 C22 C23 83.5(4) . . . . ?
C18 C17 C22 C24 31.8(5) . . . . ?
C16 C17 C22 C24 -152.9(4) . . . . ?
C20 C21 C25 C26 76.2(4) . . . . ?
C16 C21 C25 C26 -100.4(4) . . . . ?
C20 C21 C25 C27 -47.9(5) . . . . ?
C16 C21 C25 C27 135.4(4) . . . . ?
N4 N3 C28 C29 0.1(6) . . . . ?
Pd1 N3 C28 C29 -176.9(4) . . . . ?
N3 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 N4 0.3(8) . . . . ?
N3 N4 C30 C29 -0.2(7) . . . . ?
C31 N4 C30 C29 -177.9(7) . . . . ?
C34 O1 C33 O2 8(3) . . . . ?
C34 O1 C33 C32 162.4(16) . . . . ?
C33 O1 C34 C35 128(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.794
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_mo_20150313b_0m
_database_code_depnum_ccdc_archive 'CCDC 1445503'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H30 Cl2 N4 Pd'
_chemical_formula_sum            'C25 H30 Cl2 N4 Pd'
_chemical_formula_weight         563.83

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                   16.484(4)
_cell_length_b                   16.074(4)
_cell_length_c                   21.788(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.467(4)
_cell_angle_gamma                90.00
_cell_volume                     5443(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.36

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      100(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 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43894
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10669
_reflns_number_gt                7632
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0963P)²+2.0482P] 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         10669
_refine_ls_number_parameters     591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.30113(2) 0.048708(18) 0.053776(15) 0.05459(12) Uani 1 1 d . . .
Pd2 Pd 0.16657(2) 0.548594(18) 0.860714(15) 0.05657(12) Uani 1 1 d . . .
Cl1 Cl 0.18315(8) -0.03560(7) 0.03525(7) 0.0800(3) Uani 1 1 d . . .
Cl2 Cl 0.42273(7) 0.13003(8) 0.07618(7) 0.0833(4) Uani 1 1 d . . .
Cl3 Cl 0.15857(10) 0.63057(8) 0.77133(6) 0.0824(3) Uani 1 1 d . . .
Cl4 Cl 0.18219(10) 0.46401(8) 0.94959(7) 0.0873(4) Uani 1 1 d . . .
N1 N 0.2326(2) 0.2070(2) 0.09155(18) 0.0681(9) Uani 1 1 d . . .
N2 N 0.1792(2) 0.1830(2) -0.01124(17) 0.0611(8) Uani 1 1 d . . .
N3 N 0.3769(3) -0.0572(2) 0.0599(2) 0.0727(10) Uani 1 1 d . . .
N4 N 0.4053(2) -0.0827(2) 0.01271(19) 0.0676(9) Uani 1 1 d . . .
N5 N 0.2342(2) 0.6845(2) 0.96066(17) 0.0647(9) Uani 1 1 d . . .
N6 N 0.0998(2) 0.6987(2) 0.90549(18) 0.0671(9) Uani 1 1 d . . .
N7 N 0.1573(3) 0.4432(2) 0.8033(2) 0.0844(13) Uani 1 1 d . . .
N8 N 0.0842(3) 0.4178(3) 0.7572(2) 0.0805(11) Uani 1 1 d . . .
C1 C 0.2320(2) 0.1509(2) 0.0451(2) 0.0538(9) Uani 1 1 d . . .
C2 C 0.1802(4) 0.2742(3) 0.0631(3) 0.0982(18) Uani 1 1 d . . .
H2 H 0.1700 0.3208 0.0847 0.118 Uiso 1 1 calc R . .
C3 C 0.1476(4) 0.2598(3) -0.0003(3) 0.0946(17) Uani 1 1 d . . .
H3 H 0.1107 0.2943 -0.0315 0.114 Uiso 1 1 calc R . .
C4 C 0.2808(3) 0.1996(3) 0.1600(2) 0.0710(12) Uani 1 1 d . . .
C5 C 0.3521(4) 0.2499(4) 0.1868(3) 0.0914(16) Uani 1 1 d . . .
C6 C 0.3977(4) 0.2387(5) 0.2533(4) 0.118(2) Uani 1 1 d . . .
H6 H 0.4473 0.2699 0.2724 0.141 Uiso 1 1 calc R . .
C7 C 0.3718(5) 0.1826(5) 0.2920(3) 0.116(2) Uani 1 1 d . . .
C8 C 0.2995(4) 0.1379(4) 0.2641(3) 0.0944(17) Uani 1 1 d . . .
H8 H 0.2813 0.1006 0.2895 0.113 Uiso 1 1 calc R . .
C9 C 0.2506(3) 0.1464(3) 0.1973(2) 0.0756(13) Uani 1 1 d . . .
C10 C 0.3802(5) 0.3138(4) 0.1469(4) 0.126(2) Uani 1 1 d . . .
H10A H 0.3694 0.2929 0.1037 0.189 Uiso 1 1 calc R . .
H10B H 0.4406 0.3246 0.1669 0.189 Uiso 1 1 calc R . .
H10C H 0.3485 0.3644 0.1450 0.189 Uiso 1 1 calc R . .
C11 C 0.4239(7) 0.1745(7) 0.3644(4) 0.182(4) Uani 1 1 d . . .
H11A H 0.3951 0.2036 0.3897 0.273 Uiso 1 1 calc R . .
H11B H 0.4801 0.1980 0.3726 0.273 Uiso 1 1 calc R . .
H11C H 0.4294 0.1168 0.3765 0.273 Uiso 1 1 calc R . .
C12 C 0.1681(4) 0.0978(4) 0.1697(3) 0.0914(16) Uani 1 1 d . . .
H12A H 0.1208 0.1356 0.1526 0.137 Uiso 1 1 calc R . .
H12B H 0.1589 0.0647 0.2035 0.137 Uiso 1 1 calc R . .
H12C H 0.1720 0.0621 0.1355 0.137 Uiso 1 1 calc R . .
C13 C 0.1554(3) 0.1446(3) -0.0750(2) 0.0618(10) Uani 1 1 d . . .
C14 C 0.2113(3) 0.1524(3) -0.1107(2) 0.0759(12) Uani 1 1 d . . .
C15 C 0.1882(5) 0.1134(4) -0.1708(3) 0.0981(18) Uani 1 1 d . . .
H15 H 0.2248 0.1180 -0.1952 0.118 Uiso 1 1 calc R . .
C16 C 0.1146(6) 0.0690(4) -0.1956(3) 0.1026(19) Uani 1 1 d . . .
C17 C 0.0582(4) 0.0657(4) -0.1598(3) 0.0972(18) Uani 1 1 d . . .
H17 H 0.0056 0.0387 -0.1776 0.117 Uiso 1 1 calc R . .
C18 C 0.0784(3) 0.1014(3) -0.0988(2) 0.0732(12) Uani 1 1 d . . .
C19 C 0.2923(4) 0.2046(4) -0.0860(3) 0.112(2) Uani 1 1 d . . .
H19A H 0.3217 0.2038 -0.1173 0.168 Uiso 1 1 calc R . .
H19B H 0.3293 0.1822 -0.0455 0.168 Uiso 1 1 calc R . .
H19C H 0.2773 0.2609 -0.0795 0.168 Uiso 1 1 calc R . .
C20 C 0.0898(8) 0.0270(5) -0.2632(4) 0.171(4) Uani 1 1 d . . .
H20A H 0.0754 0.0689 -0.2965 0.257 Uiso 1 1 calc R . .
H20B H 0.0411 -0.0088 -0.2691 0.257 Uiso 1 1 calc R . .
H20C H 0.1375 -0.0052 -0.2659 0.257 Uiso 1 1 calc R . .
C21 C 0.0161(4) 0.0952(5) -0.0610(3) 0.111(2) Uani 1 1 d . . .
H21A H 0.0428 0.0653 -0.0212 0.167 Uiso 1 1 calc R . .
H21B H -0.0349 0.0664 -0.0867 0.167 Uiso 1 1 calc R . .
H21C H 0.0011 0.1501 -0.0511 0.167 Uiso 1 1 calc R . .
C22 C 0.4119(4) -0.1065(3) 0.1092(3) 0.0944(17) Uani 1 1 d . . .
H22 H 0.4017 -0.1036 0.1486 0.113 Uiso 1 1 calc R . .
C23 C 0.4664(4) -0.1641(4) 0.0953(3) 0.0982(18) Uani 1 1 d . . .
H23 H 0.5001 -0.2046 0.1225 0.118 Uiso 1 1 calc R . .
C24 C 0.4589(3) -0.1477(3) 0.0338(3) 0.0815(14) Uani 1 1 d . . .
H24 H 0.4864 -0.1766 0.0093 0.098 Uiso 1 1 calc R . .
C25 C 0.3763(4) -0.0419(4) -0.0505(3) 0.0946(17) Uani 1 1 d . . .
H25A H 0.3147 -0.0440 -0.0682 0.142 Uiso 1 1 calc R . .
H25B H 0.4003 -0.0699 -0.0795 0.142 Uiso 1 1 calc R . .
H25C H 0.3949 0.0150 -0.0457 0.142 Uiso 1 1 calc R . .
C26 C 0.1686(3) 0.6488(2) 0.91287(19) 0.0571(9) Uani 1 1 d . . .
C27 C 0.2065(4) 0.7573(3) 0.9828(3) 0.0858(15) Uani 1 1 d . . .
H27 H 0.2398 0.7930 1.0150 0.103 Uiso 1 1 calc R . .
C28 C 0.1233(4) 0.7655(3) 0.9487(3) 0.0883(16) Uani 1 1 d . . .
H28 H 0.0873 0.8081 0.9530 0.106 Uiso 1 1 calc R . .
C29 C 0.3214(3) 0.6542(2) 0.9861(2) 0.0623(10) Uani 1 1 d . . .
C30 C 0.3778(3) 0.6698(3) 0.9525(2) 0.0713(12) Uani 1 1 d . . .
C31 C 0.4618(3) 0.6432(3) 0.9804(3) 0.0851(14) Uani 1 1 d . . .
H31 H 0.5005 0.6536 0.9585 0.102 Uiso 1 1 calc R . .
C32 C 0.4910(4) 0.6020(4) 1.0394(3) 0.0963(17) Uani 1 1 d . . .
C33 C 0.4334(4) 0.5888(4) 1.0714(3) 0.1012(19) Uani 1 1 d . . .
H33 H 0.4522 0.5619 1.1115 0.121 Uiso 1 1 calc R . .
C34 C 0.3487(4) 0.6136(3) 1.0467(2) 0.0816(14) Uani 1 1 d . . .
C35 C 0.3498(4) 0.7171(4) 0.8894(3) 0.1000(18) Uani 1 1 d . . .
H35A H 0.3049 0.6870 0.8575 0.150 Uiso 1 1 calc R . .
H35B H 0.3978 0.7238 0.8743 0.150 Uiso 1 1 calc R . .
H35C H 0.3287 0.7709 0.8961 0.150 Uiso 1 1 calc R . .
C36 C 0.5847(4) 0.5759(5) 1.0689(5) 0.154(4) Uani 1 1 d . . .
H36A H 0.6050 0.5558 1.0351 0.230 Uiso 1 1 calc R . .
H36B H 0.5897 0.5326 1.1003 0.230 Uiso 1 1 calc R . .
H36C H 0.6187 0.6229 1.0899 0.230 Uiso 1 1 calc R . .
C37 C 0.2874(5) 0.5985(5) 1.0839(3) 0.118(2) Uani 1 1 d . . .
H37A H 0.3181 0.5740 1.1253 0.177 Uiso 1 1 calc R . .
H37B H 0.2425 0.5615 1.0595 0.177 Uiso 1 1 calc R . .
H37C H 0.2626 0.6504 1.0904 0.177 Uiso 1 1 calc R . .
C38 C 0.0144(3) 0.6839(3) 0.8591(2) 0.0677(11) Uani 1 1 d . . .
C39 C -0.0135(3) 0.7327(3) 0.8025(2) 0.0759(13) Uani 1 1 d . . .
C40 C -0.0944(4) 0.7126(4) 0.7578(3) 0.0952(18) Uani 1 1 d . . .
H40 H -0.1154 0.7439 0.7200 0.114 Uiso 1 1 calc R . .
C41 C -0.1454(4) 0.6473(4) 0.7676(3) 0.0958(18) Uani 1 1 d . . .
C42 C -0.1144(4) 0.6042(4) 0.8252(3) 0.0897(16) Uani 1 1 d . . .
H42 H -0.1474 0.5612 0.8331 0.108 Uiso 1 1 calc R . .
C43 C -0.0349(3) 0.6225(3) 0.8726(3) 0.0790(13) Uani 1 1 d . . .
C44 C 0.0381(5) 0.8017(4) 0.7893(3) 0.109(2) Uani 1 1 d . . .
H44A H 0.0077 0.8259 0.7477 0.164 Uiso 1 1 calc R . .
H44B H 0.0925 0.7807 0.7892 0.164 Uiso 1 1 calc R . .
H44C H 0.0474 0.8434 0.8226 0.164 Uiso 1 1 calc R . .
C45 C -0.2317(4) 0.6280(6) 0.7158(4) 0.144(3) Uani 1 1 d . . .
H45A H -0.2296 0.5737 0.6981 0.215 Uiso 1 1 calc R . .
H45B H -0.2436 0.6687 0.6817 0.215 Uiso 1 1 calc R . .
H45C H -0.2763 0.6295 0.7351 0.215 Uiso 1 1 calc R . .
C46 C -0.0091(4) 0.5770(4) 0.9374(3) 0.1033(18) Uani 1 1 d . . .
H46A H 0.0382 0.5405 0.9407 0.155 Uiso 1 1 calc R . .
H46B H -0.0571 0.5450 0.9401 0.155 Uiso 1 1 calc R . .
H46C H 0.0077 0.6167 0.9723 0.155 Uiso 1 1 calc R . .
C47 C 0.2133(5) 0.3873(4) 0.8036(4) 0.151(4) Uani 1 1 d . . .
H47 H 0.2697 0.3875 0.8322 0.182 Uiso 1 1 calc R . .
C48 C 0.1801(5) 0.3264(4) 0.7564(3) 0.129(3) Uani 1 1 d . . .
H48 H 0.2083 0.2808 0.7466 0.155 Uiso 1 1 calc R . .
C49 C 0.0971(4) 0.3496(4) 0.7283(3) 0.103(2) Uani 1 1 d . . .
H49 H 0.0562 0.3221 0.6944 0.124 Uiso 1 1 calc R . .
C50 C 0.0047(4) 0.4683(5) 0.7424(4) 0.125(3) Uani 1 1 d . . .
H50A H 0.0155 0.5235 0.7301 0.187 Uiso 1 1 calc R . .
H50B H -0.0127 0.4711 0.7803 0.187 Uiso 1 1 calc R . .
H50C H -0.0403 0.4431 0.7073 0.187 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 1.972(4) . ?
Pd1 N3 2.089(3) . ?
Pd1 Cl1 2.2931(13) . ?
Pd1 Cl2 2.3048(13) . ?
Pd2 C26 1.965(4) . ?
Pd2 N7 2.081(4) . ?
Pd2 Cl4 2.3092(14) . ?
Pd2 Cl3 2.3183(13) . ?
N1 C1 1.352(5) . ?
N1 C2 1.393(6) . ?
N1 C4 1.443(6) . ?
N2 C1 1.349(5) . ?
N2 C3 1.391(6) . ?
N2 C13 1.449(5) . ?
N3 C22 1.304(6) . ?
N3 N4 1.329(5) . ?
N4 C24 1.346(6) . ?
N4 C25 1.455(7) . ?
N5 C26 1.353(5) . ?
N5 C27 1.399(6) . ?
N5 C29 1.442(6) . ?
N6 C26 1.355(5) . ?
N6 C28 1.396(6) . ?
N6 C38 1.453(6) . ?
N7 C47 1.287(7) . ?
N7 N8 1.349(5) . ?
N8 C49 1.316(6) . ?
N8 C50 1.483(7) . ?
C2 C3 1.325(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.381(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.405(9) . ?
C5 C10 1.514(9) . ?
C6 C7 1.395(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.350(9) . ?
C7 C11 1.530(9) . ?
C8 C9 1.417(7) . ?
C8 H8 0.9300 . ?
C9 C12 1.510(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.386(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.386(8) . ?
C14 C19 1.516(7) . ?
C15 C16 1.356(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(9) . ?
C16 C20 1.546(9) . ?
C17 C18 1.383(8) . ?
C17 H17 0.9300 . ?
C18 C21 1.520(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.392(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.330(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C28 1.332(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.385(6) . ?
C29 C34 1.405(6) . ?
C30 C31 1.382(7) . ?
C30 C35 1.503(7) . ?
C31 C32 1.383(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(9) . ?
C32 C36 1.521(9) . ?
C33 C34 1.377(8) . ?
C33 H33 0.9300 . ?
C34 C37 1.512(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.371(7) . ?
C38 C39 1.404(7) . ?
C39 C40 1.402(8) . ?
C39 C44 1.483(8) . ?
C40 C41 1.402(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(9) . ?
C41 C45 1.525(8) . ?
C42 C43 1.402(8) . ?
C42 H42 0.9300 . ?
C43 C46 1.519(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.393(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.352(8) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 177.35(16) . . ?
C1 Pd1 Cl1 92.65(11) . . ?
N3 Pd1 Cl1 89.06(12) . . ?
C1 Pd1 Cl2 88.96(11) . . ?
N3 Pd1 Cl2 89.40(12) . . ?
Cl1 Pd1 Cl2 177.57(5) . . ?
C26 Pd2 N7 176.93(17) . . ?
C26 Pd2 Cl4 91.26(12) . . ?
N7 Pd2 Cl4 89.41(13) . . ?
C26 Pd2 Cl3 90.29(12) . . ?
N7 Pd2 Cl3 89.19(13) . . ?
Cl4 Pd2 Cl3 176.64(5) . . ?
C1 N1 C2 109.6(4) . . ?
C1 N1 C4 125.6(3) . . ?
C2 N1 C4 124.8(4) . . ?
C1 N2 C3 110.4(4) . . ?
C1 N2 C13 126.6(3) . . ?
C3 N2 C13 123.0(4) . . ?
C22 N3 N4 106.0(4) . . ?
C22 N3 Pd1 129.7(4) . . ?
N4 N3 Pd1 124.0(3) . . ?
N3 N4 C24 109.7(4) . . ?
N3 N4 C25 120.2(4) . . ?
C24 N4 C25 130.1(4) . . ?
C26 N5 C27 110.6(4) . . ?
C26 N5 C29 126.2(3) . . ?
C27 N5 C29 123.2(4) . . ?
C26 N6 C28 110.0(4) . . ?
C26 N6 C38 124.4(3) . . ?
C28 N6 C38 125.6(4) . . ?
C47 N7 N8 104.7(4) . . ?
C47 N7 Pd2 131.0(4) . . ?
N8 N7 Pd2 124.2(3) . . ?
C49 N8 N7 111.2(4) . . ?
C49 N8 C50 128.6(5) . . ?
N7 N8 C50 120.1(4) . . ?
N2 C1 N1 105.5(3) . . ?
N2 C1 Pd1 125.6(3) . . ?
N1 C1 Pd1 128.6(3) . . ?
C3 C2 N1 107.7(4) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 106.8(4) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C9 C4 C5 122.4(5) . . ?
C9 C4 N1 118.4(4) . . ?
C5 C4 N1 119.0(5) . . ?
C4 C5 C6 116.6(6) . . ?
C4 C5 C10 122.3(6) . . ?
C6 C5 C10 121.1(6) . . ?
C7 C6 C5 122.6(6) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C6 118.4(6) . . ?
C8 C7 C11 121.8(8) . . ?
C6 C7 C11 119.8(8) . . ?
C7 C8 C9 121.7(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 118.1(5) . . ?
C4 C9 C12 122.7(5) . . ?
C8 C9 C12 119.2(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.9(4) . . ?
C18 C13 N2 119.6(4) . . ?
C14 C13 N2 118.5(4) . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 C19 121.2(5) . . ?
C13 C14 C19 121.3(5) . . ?
C16 C15 C14 122.8(5) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 118.1(5) . . ?
C15 C16 C20 121.8(7) . . ?
C17 C16 C20 120.0(8) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 117.7(5) . . ?
C17 C18 C21 120.3(5) . . ?
C13 C18 C21 121.9(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 111.4(5) . . ?
N3 C22 H22 124.3 . . ?
C23 C22 H22 124.3 . . ?
C24 C23 C22 103.8(5) . . ?
C24 C23 H23 128.1 . . ?
C22 C23 H23 128.1 . . ?
C23 C24 N4 109.1(4) . . ?
C23 C24 H24 125.5 . . ?
N4 C24 H24 125.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 N6 105.3(3) . . ?
N5 C26 Pd2 130.4(3) . . ?
N6 C26 Pd2 124.4(3) . . ?
C28 C27 N5 106.5(4) . . ?
C28 C27 H27 126.7 . . ?
N5 C27 H27 126.7 . . ?
C27 C28 N6 107.6(4) . . ?
C27 C28 H28 126.2 . . ?
N6 C28 H28 126.2 . . ?
C30 C29 C34 121.3(5) . . ?
C30 C29 N5 119.6(4) . . ?
C34 C29 N5 119.0(4) . . ?
C31 C30 C29 117.5(5) . . ?
C31 C30 C35 121.1(5) . . ?
C29 C30 C35 121.3(5) . . ?
C30 C31 C32 122.9(6) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 117.6(6) . . ?
C33 C32 C36 121.5(7) . . ?
C31 C32 C36 120.9(7) . . ?
C32 C33 C34 122.7(6) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C29 117.9(5) . . ?
C33 C34 C37 121.0(5) . . ?
C29 C34 C37 121.1(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 123.1(5) . . ?
C43 C38 N6 118.4(4) . . ?
C39 C38 N6 118.5(5) . . ?
C40 C39 C38 116.0(5) . . ?
C40 C39 C44 120.9(5) . . ?
C38 C39 C44 123.2(5) . . ?
C39 C40 C41 123.1(6) . . ?
C39 C40 H40 118.4 . . ?
C41 C40 H40 118.4 . . ?
C42 C41 C40 117.2(5) . . ?
C42 C41 C45 122.9(7) . . ?
C40 C41 C45 119.9(7) . . ?
C41 C42 C43 122.5(6) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C38 C43 C42 118.0(5) . . ?
C38 C43 C46 122.9(5) . . ?
C42 C43 C46 119.1(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C48 112.4(6) . . ?
N7 C47 H47 123.8 . . ?
C48 C47 H47 123.8 . . ?
C49 C48 C47 103.3(5) . . ?
C49 C48 H48 128.3 . . ?
C47 C48 H48 128.3 . . ?
N8 C49 C48 108.3(5) . . ?
N8 C49 H49 125.9 . . ?
C48 C49 H49 125.9 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 N3 C22 146(4) . . . . ?
Cl1 Pd1 N3 C22 -83.5(5) . . . . ?
Cl2 Pd1 N3 C22 94.6(5) . . . . ?
C1 Pd1 N3 N4 -27(4) . . . . ?
Cl1 Pd1 N3 N4 103.1(4) . . . . ?
Cl2 Pd1 N3 N4 -78.8(4) . . . . ?
C22 N3 N4 C24 -0.7(6) . . . . ?
Pd1 N3 N4 C24 174.1(3) . . . . ?
C22 N3 N4 C25 178.3(5) . . . . ?
Pd1 N3 N4 C25 -7.0(6) . . . . ?
C26 Pd2 N7 C47 -170(3) . . . . ?
Cl4 Pd2 N7 C47 -67.6(8) . . . . ?
Cl3 Pd2 N7 C47 109.4(8) . . . . ?
C26 Pd2 N7 N8 7(4) . . . . ?
Cl4 Pd2 N7 N8 109.4(4) . . . . ?
Cl3 Pd2 N7 N8 -73.7(4) . . . . ?
C47 N7 N8 C49 -2.7(8) . . . . ?
Pd2 N7 N8 C49 179.7(4) . . . . ?
C47 N7 N8 C50 -179.2(7) . . . . ?
Pd2 N7 N8 C50 3.1(8) . . . . ?
C3 N2 C1 N1 0.9(5) . . . . ?
C13 N2 C1 N1 -177.9(4) . . . . ?
C3 N2 C1 Pd1 -173.8(4) . . . . ?
C13 N2 C1 Pd1 7.4(6) . . . . ?
C2 N1 C1 N2 -0.5(5) . . . . ?
C4 N1 C1 N2 -179.7(4) . . . . ?
C2 N1 C1 Pd1 173.9(4) . . . . ?
C4 N1 C1 Pd1 -5.3(6) . . . . ?
N3 Pd1 C1 N2 55(4) . . . . ?
Cl1 Pd1 C1 N2 -74.8(3) . . . . ?
Cl2 Pd1 C1 N2 107.1(3) . . . . ?
N3 Pd1 C1 N1 -118(4) . . . . ?
Cl1 Pd1 C1 N1 111.9(4) . . . . ?
Cl2 Pd1 C1 N1 -66.3(4) . . . . ?
C1 N1 C2 C3 0.0(7) . . . . ?
C4 N1 C2 C3 179.1(5) . . . . ?
N1 C2 C3 N2 0.5(7) . . . . ?
C1 N2 C3 C2 -0.9(7) . . . . ?
C13 N2 C3 C2 178.0(5) . . . . ?
C1 N1 C4 C9 -76.6(6) . . . . ?
C2 N1 C4 C9 104.4(6) . . . . ?
C1 N1 C4 C5 107.6(5) . . . . ?
C2 N1 C4 C5 -71.4(7) . . . . ?
C9 C4 C5 C6 5.8(8) . . . . ?
N1 C4 C5 C6 -178.6(5) . . . . ?
C9 C4 C5 C10 -174.3(5) . . . . ?
N1 C4 C5 C10 1.4(8) . . . . ?
C4 C5 C6 C7 -2.6(10) . . . . ?
C10 C5 C6 C7 177.5(7) . . . . ?
C5 C6 C7 C8 -0.4(11) . . . . ?
C5 C6 C7 C11 -179.2(7) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C11 C7 C8 C9 179.1(7) . . . . ?
C5 C4 C9 C8 -5.9(7) . . . . ?
N1 C4 C9 C8 178.4(4) . . . . ?
C5 C4 C9 C12 173.7(5) . . . . ?
N1 C4 C9 C12 -1.9(7) . . . . ?
C7 C8 C9 C4 2.6(8) . . . . ?
C7 C8 C9 C12 -177.0(6) . . . . ?
C1 N2 C13 C18 97.2(5) . . . . ?
C3 N2 C13 C18 -81.4(6) . . . . ?
C1 N2 C13 C14 -82.8(5) . . . . ?
C3 N2 C13 C14 98.5(6) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
N2 C13 C14 C15 178.4(4) . . . . ?
C18 C13 C14 C19 175.9(5) . . . . ?
N2 C13 C14 C19 -4.1(7) . . . . ?
C13 C14 C15 C16 0.1(9) . . . . ?
C19 C14 C15 C16 -177.4(6) . . . . ?
C14 C15 C16 C17 2.8(10) . . . . ?
C14 C15 C16 C20 179.2(6) . . . . ?
C15 C16 C17 C18 -4.4(10) . . . . ?
C20 C16 C17 C18 179.1(6) . . . . ?
C16 C17 C18 C13 3.0(9) . . . . ?
C16 C17 C18 C21 -179.0(6) . . . . ?
C14 C13 C18 C17 0.1(7) . . . . ?
N2 C13 C18 C17 -180.0(4) . . . . ?
C14 C13 C18 C21 -177.9(5) . . . . ?
N2 C13 C18 C21 2.1(7) . . . . ?
N4 N3 C22 C23 1.8(7) . . . . ?
Pd1 N3 C22 C23 -172.5(4) . . . . ?
N3 C22 C23 C24 -2.2(8) . . . . ?
C22 C23 C24 N4 1.7(7) . . . . ?
N3 N4 C24 C23 -0.8(6) . . . . ?
C25 N4 C24 C23 -179.5(6) . . . . ?
C27 N5 C26 N6 -0.6(5) . . . . ?
C29 N5 C26 N6 -180.0(4) . . . . ?
C27 N5 C26 Pd2 178.0(4) . . . . ?
C29 N5 C26 Pd2 -1.4(6) . . . . ?
C28 N6 C26 N5 0.3(5) . . . . ?
C38 N6 C26 N5 -179.7(4) . . . . ?
C28 N6 C26 Pd2 -178.4(3) . . . . ?
C38 N6 C26 Pd2 1.6(6) . . . . ?
N7 Pd2 C26 N5 174(3) . . . . ?
Cl4 Pd2 C26 N5 71.1(4) . . . . ?
Cl3 Pd2 C26 N5 -106.0(4) . . . . ?
N7 Pd2 C26 N6 -8(4) . . . . ?
Cl4 Pd2 C26 N6 -110.6(3) . . . . ?
Cl3 Pd2 C26 N6 72.4(3) . . . . ?
C26 N5 C27 C28 0.7(6) . . . . ?
C29 N5 C27 C28 -179.9(4) . . . . ?
N5 C27 C28 N6 -0.5(6) . . . . ?
C26 N6 C28 C27 0.1(6) . . . . ?
C38 N6 C28 C27 -179.9(5) . . . . ?
C26 N5 C29 C30 80.3(5) . . . . ?
C27 N5 C29 C30 -99.0(5) . . . . ?
C26 N5 C29 C34 -103.4(5) . . . . ?
C27 N5 C29 C34 77.3(6) . . . . ?
C34 C29 C30 C31 0.5(7) . . . . ?
N5 C29 C30 C31 176.7(4) . . . . ?
C34 C29 C30 C35 -176.7(5) . . . . ?
N5 C29 C30 C35 -0.5(7) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C35 C30 C31 C32 177.7(5) . . . . ?
C30 C31 C32 C33 -1.2(8) . . . . ?
C30 C31 C32 C36 -178.5(6) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C36 C32 C33 C34 178.3(6) . . . . ?
C32 C33 C34 C29 -0.1(9) . . . . ?
C32 C33 C34 C37 -179.4(6) . . . . ?
C30 C29 C34 C33 -0.7(7) . . . . ?
N5 C29 C34 C33 -177.0(5) . . . . ?
C30 C29 C34 C37 178.6(5) . . . . ?
N5 C29 C34 C37 2.4(7) . . . . ?
C26 N6 C38 C43 75.1(6) . . . . ?
C28 N6 C38 C43 -104.9(6) . . . . ?
C26 N6 C38 C39 -104.5(5) . . . . ?
C28 N6 C38 C39 75.5(6) . . . . ?
C43 C38 C39 C40 -3.0(7) . . . . ?
N6 C38 C39 C40 176.6(4) . . . . ?
C43 C38 C39 C44 177.0(5) . . . . ?
N6 C38 C39 C44 -3.4(7) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C44 C39 C40 C41 179.3(5) . . . . ?
C39 C40 C41 C42 2.6(8) . . . . ?
C39 C40 C41 C45 -178.4(5) . . . . ?
C40 C41 C42 C43 -1.0(8) . . . . ?
C45 C41 C42 C43 -179.9(5) . . . . ?
C39 C38 C43 C42 4.6(7) . . . . ?
N6 C38 C43 C42 -175.1(4) . . . . ?
C39 C38 C43 C46 -172.4(5) . . . . ?
N6 C38 C43 C46 7.9(7) . . . . ?
C41 C42 C43 C38 -2.5(7) . . . . ?
C41 C42 C43 C46 174.7(5) . . . . ?
N8 N7 C47 C48 2.7(10) . . . . ?
Pd2 N7 C47 C48 -179.9(6) . . . . ?
N7 C47 C48 C49 -1.7(11) . . . . ?
N7 N8 C49 C48 1.7(8) . . . . ?
C50 N8 C49 C48 177.9(7) . . . . ?
C47 C48 C49 N8 -0.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_mo_20150427a_0m
_database_code_depnum_ccdc_archive 'CCDC 1445504'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H26 Cl2 N4 Pd'
_chemical_formula_sum            'C23 H26 Cl2 N4 Pd'
_chemical_formula_weight         535.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.1155(18)
_cell_length_b                   13.036(3)
_cell_length_c                   20.075(4)
_cell_angle_alpha                87.103(4)
_cell_angle_beta                 89.823(4)
_cell_angle_gamma                89.630(4)
_cell_volume                     2382.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9177
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.09

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7428
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      100(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 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23301
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9294
_reflns_number_gt                7458
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0543P)²+0.8282P] 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         9294
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.31769(3) 0.185640(19) 0.128162(11) 0.04642(9) Uani 1 1 d . . .
Pd2 Pd 0.18532(3) 0.236144(17) 0.672462(12) 0.04638(9) Uani 1 1 d . . .
Cl1 Cl 0.47592(11) 0.31615(8) 0.15411(6) 0.0727(3) Uani 1 1 d . . .
Cl2 Cl 0.16474(11) 0.04968(8) 0.11305(5) 0.0710(3) Uani 1 1 d . . .
Cl3 Cl 0.02621(12) 0.23975(9) 0.58254(5) 0.0786(3) Uani 1 1 d . . .
Cl4 Cl 0.33786(12) 0.22008(9) 0.76311(5) 0.0743(3) Uani 1 1 d . . .
N1 N 0.0991(4) 0.3479(3) 0.09478(14) 0.0704(9) Uani 1 1 d . . .
N2 N 0.0467(3) 0.2773(3) 0.19166(15) 0.0679(9) Uani 1 1 d . . .
N3 N 0.4947(3) 0.0920(2) 0.10382(14) 0.0506(6) Uani 1 1 d . . .
N4 N 0.5810(3) 0.1089(2) 0.04988(14) 0.0563(7) Uani 1 1 d . . .
N5 N 0.4579(3) 0.1762(2) 0.59655(14) 0.0557(7) Uani 1 1 d . . .
N6 N 0.4103(3) 0.3381(2) 0.58741(15) 0.0620(8) Uani 1 1 d . . .
N7 N 0.0073(3) 0.2388(2) 0.73831(14) 0.0571(7) Uani 1 1 d . . .
N8 N -0.0797(4) 0.3215(3) 0.7429(2) 0.0848(11) Uani 1 1 d . . .
C1 C 0.1449(4) 0.2739(3) 0.14083(15) 0.0557(8) Uani 1 1 d . . .
C2 C -0.0273(5) 0.3956(5) 0.1161(2) 0.105(2) Uani 1 1 d . . .
H2 H -0.0794 0.4479 0.0932 0.126 Uiso 1 1 calc R . .
C3 C -0.0602(5) 0.3513(5) 0.1767(2) 0.108(2) Uani 1 1 d . . .
H3 H -0.1398 0.3674 0.2034 0.130 Uiso 1 1 calc R . .
C4 C 0.1643(4) 0.3702(3) 0.03010(17) 0.0665(11) Uani 1 1 d . . .
C5 C 0.1303(5) 0.3069(3) -0.02200(19) 0.0745(12) Uani 1 1 d . . .
C6 C 0.1991(5) 0.3280(4) -0.08279(18) 0.0767(12) Uani 1 1 d . . .
H6 H 0.1800 0.2873 -0.1185 0.092 Uiso 1 1 calc R . .
C7 C 0.2940(5) 0.4077(4) -0.09071(19) 0.0818(14) Uani 1 1 d . . .
H7 H 0.3418 0.4192 -0.1314 0.098 Uiso 1 1 calc R . .
C8 C 0.3210(5) 0.4724(4) -0.0393(2) 0.0807(12) Uani 1 1 d . . .
H8 H 0.3839 0.5278 -0.0462 0.097 Uiso 1 1 calc R . .
C9 C 0.2552(5) 0.4547(3) 0.02185(19) 0.0746(12) Uani 1 1 d . . .
C10 C 0.0207(6) 0.2214(5) -0.0136(3) 0.1039(17) Uani 1 1 d . . .
H10A H -0.0041 0.1975 -0.0566 0.156 Uiso 1 1 calc R . .
H10B H -0.0661 0.2462 0.0076 0.156 Uiso 1 1 calc R . .
H10C H 0.0625 0.1659 0.0134 0.156 Uiso 1 1 calc R . .
C11 C 0.2796(6) 0.5277(4) 0.0780(2) 0.0973(16) Uani 1 1 d . . .
H11A H 0.3558 0.5754 0.0653 0.146 Uiso 1 1 calc R . .
H11B H 0.3079 0.4889 0.1178 0.146 Uiso 1 1 calc R . .
H11C H 0.1904 0.5647 0.0860 0.146 Uiso 1 1 calc R . .
C12 C 0.0435(4) 0.2091(3) 0.25089(17) 0.0636(10) Uani 1 1 d . . .
C13 C -0.0563(4) 0.1279(5) 0.2548(2) 0.0869(15) Uani 1 1 d . . .
C14 C -0.0531(6) 0.0660(5) 0.3134(3) 0.1032(17) Uani 1 1 d . . .
H14 H -0.1166 0.0105 0.3177 0.124 Uiso 1 1 calc R . .
C15 C 0.0389(6) 0.0834(4) 0.3641(3) 0.0916(14) Uani 1 1 d . . .
H15 H 0.0399 0.0390 0.4019 0.110 Uiso 1 1 calc R . .
C16 C 0.1299(5) 0.1654(4) 0.3602(2) 0.0799(12) Uani 1 1 d . . .
H16 H 0.1896 0.1780 0.3963 0.096 Uiso 1 1 calc R . .
C17 C 0.1362(4) 0.2309(3) 0.30386(17) 0.0620(9) Uani 1 1 d . . .
C18 C -0.1637(5) 0.1114(6) 0.2007(3) 0.132(3) Uani 1 1 d . . .
H18A H -0.2102 0.0460 0.2086 0.198 Uiso 1 1 calc R . .
H18B H -0.1136 0.1126 0.1585 0.198 Uiso 1 1 calc R . .
H18C H -0.2367 0.1649 0.2000 0.198 Uiso 1 1 calc R . .
C19 C 0.2377(6) 0.3199(3) 0.3010(2) 0.0880(14) Uani 1 1 d . . .
H19A H 0.2951 0.3189 0.3410 0.132 Uiso 1 1 calc R . .
H19B H 0.1819 0.3826 0.2970 0.132 Uiso 1 1 calc R . .
H19C H 0.3016 0.3156 0.2631 0.132 Uiso 1 1 calc R . .
C20 C 0.5353(4) 0.0005(3) 0.12956(19) 0.0634(9) Uani 1 1 d . . .
H20 H 0.4945 -0.0316 0.1676 0.076 Uiso 1 1 calc R . .
C21 C 0.6465(5) -0.0407(3) 0.0922(2) 0.0782(12) Uani 1 1 d . . .
H21 H 0.6932 -0.1039 0.0998 0.094 Uiso 1 1 calc R . .
C22 C 0.6727(4) 0.0294(3) 0.0428(2) 0.0706(11) Uani 1 1 d . . .
H22 H 0.7425 0.0240 0.0093 0.085 Uiso 1 1 calc R . .
C23 C 0.5680(5) 0.2018(3) 0.0081(2) 0.0793(12) Uani 1 1 d . . .
H23A H 0.4661 0.2174 0.0004 0.119 Uiso 1 1 calc R . .
H23B H 0.6160 0.1924 -0.0338 0.119 Uiso 1 1 calc R . .
H23C H 0.6131 0.2575 0.0297 0.119 Uiso 1 1 calc R . .
C24 C 0.3590(4) 0.2481(2) 0.61396(15) 0.0474(7) Uani 1 1 d . . .
C25 C 0.5697(5) 0.2216(3) 0.5594(2) 0.0877(15) Uani 1 1 d . . .
H25 H 0.6512 0.1885 0.5424 0.105 Uiso 1 1 calc R . .
C26 C 0.5389(5) 0.3226(3) 0.5524(3) 0.0933(16) Uani 1 1 d . . .
H26 H 0.5933 0.3723 0.5287 0.112 Uiso 1 1 calc R . .
C27 C 0.4522(4) 0.0672(2) 0.61488(17) 0.0526(8) Uani 1 1 d . . .
C28 C 0.3604(4) 0.0050(3) 0.57837(18) 0.0559(8) Uani 1 1 d . . .
C29 C 0.3556(4) -0.0984(3) 0.5988(2) 0.0682(10) Uani 1 1 d . . .
H29 H 0.2948 -0.1423 0.5765 0.082 Uiso 1 1 calc R . .
C30 C 0.4385(5) -0.1365(3) 0.6508(2) 0.0763(12) Uani 1 1 d . . .
H30 H 0.4308 -0.2055 0.6644 0.092 Uiso 1 1 calc R . .
C31 C 0.5316(5) -0.0760(3) 0.6828(2) 0.0744(11) Uani 1 1 d . . .
H31 H 0.5886 -0.1047 0.7174 0.089 Uiso 1 1 calc R . .
C32 C 0.5443(4) 0.0277(3) 0.66549(19) 0.0602(9) Uani 1 1 d . . .
C33 C 0.2741(5) 0.0463(4) 0.5198(2) 0.0805(12) Uani 1 1 d . . .
H33A H 0.3394 0.0770 0.4871 0.121 Uiso 1 1 calc R . .
H33B H 0.2056 0.0972 0.5340 0.121 Uiso 1 1 calc R . .
H33C H 0.2216 -0.0086 0.5007 0.121 Uiso 1 1 calc R . .
C34 C 0.6536(5) 0.0935(4) 0.6995(3) 0.0878(13) Uani 1 1 d . . .
H34A H 0.6993 0.0540 0.7355 0.132 Uiso 1 1 calc R . .
H34B H 0.6041 0.1517 0.7167 0.132 Uiso 1 1 calc R . .
H34C H 0.7271 0.1166 0.6679 0.132 Uiso 1 1 calc R . .
C35 C 0.3393(5) 0.4373(2) 0.5927(2) 0.0658(11) Uani 1 1 d . . .
C36 C 0.2494(5) 0.4729(3) 0.5418(3) 0.0822(13) Uani 1 1 d . . .
C37 C 0.1796(6) 0.5671(4) 0.5497(4) 0.122(2) Uani 1 1 d . . .
H37 H 0.1176 0.5938 0.5163 0.146 Uiso 1 1 calc R . .
C38 C 0.2007(8) 0.6209(4) 0.6058(5) 0.140(4) Uani 1 1 d . . .
H38 H 0.1497 0.6820 0.6110 0.168 Uiso 1 1 calc R . .
C39 C 0.2957(8) 0.5857(4) 0.6539(4) 0.131(3) Uani 1 1 d . . .
H39 H 0.3104 0.6246 0.6908 0.157 Uiso 1 1 calc R . .
C40 C 0.3730(6) 0.4918(3) 0.6496(3) 0.0898(15) Uani 1 1 d . . .
C41 C 0.2327(7) 0.4159(5) 0.4797(3) 0.1144(19) Uani 1 1 d . . .
H41A H 0.1661 0.4526 0.4500 0.172 Uiso 1 1 calc R . .
H41B H 0.1947 0.3487 0.4908 0.172 Uiso 1 1 calc R . .
H41C H 0.3265 0.4099 0.4583 0.172 Uiso 1 1 calc R . .
C42 C 0.4833(8) 0.4557(4) 0.7000(3) 0.122(2) Uani 1 1 d . . .
H42A H 0.4479 0.3951 0.7239 0.183 Uiso 1 1 calc R . .
H42B H 0.4996 0.5086 0.7307 0.183 Uiso 1 1 calc R . .
H42C H 0.5738 0.4401 0.6779 0.183 Uiso 1 1 calc R . .
C43 C -0.0430(4) 0.1710(3) 0.78341(18) 0.0665(10) Uani 1 1 d . . .
H43 H -0.0037 0.1055 0.7913 0.080 Uiso 1 1 calc R . .
C44 C -0.1611(5) 0.2095(5) 0.8174(2) 0.0857(15) Uani 1 1 d . . .
H44 H -0.2148 0.1769 0.8517 0.103 Uiso 1 1 calc R . .
C45 C -0.1814(5) 0.3053(5) 0.7897(2) 0.0905(15) Uani 1 1 d . . .
H45 H -0.2539 0.3517 0.8014 0.109 Uiso 1 1 calc R . .
C46 C -0.0535(9) 0.4142(4) 0.7015(4) 0.153(3) Uani 1 1 d . . .
H46A H 0.0445 0.4377 0.7086 0.229 Uiso 1 1 calc R . .
H46B H -0.1223 0.4665 0.7130 0.229 Uiso 1 1 calc R . .
H46C H -0.0655 0.3997 0.6554 0.229 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 1.968(3) . ?
Pd1 N3 2.088(3) . ?
Pd1 Cl2 2.2948(11) . ?
Pd1 Cl1 2.3178(11) . ?
Pd2 C24 1.971(3) . ?
Pd2 N7 2.091(3) . ?
Pd2 Cl4 2.2940(11) . ?
Pd2 Cl3 2.3177(11) . ?
N1 C1 1.367(4) . ?
N1 C2 1.382(5) . ?
N1 C4 1.443(5) . ?
N2 C1 1.358(4) . ?
N2 C3 1.389(5) . ?
N2 C12 1.449(5) . ?
N3 C20 1.327(4) . ?
N3 N4 1.347(4) . ?
N4 C22 1.340(5) . ?
N4 C23 1.443(5) . ?
N5 C24 1.354(4) . ?
N5 C25 1.379(4) . ?
N5 C27 1.451(4) . ?
N6 C24 1.350(4) . ?
N6 C26 1.384(5) . ?
N6 C35 1.451(4) . ?
N7 C43 1.316(5) . ?
N7 N8 1.341(4) . ?
N8 C45 1.328(6) . ?
N8 C46 1.452(7) . ?
C2 C3 1.354(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.385(6) . ?
C4 C5 1.401(6) . ?
C5 C6 1.386(6) . ?
C5 C10 1.505(7) . ?
C6 C7 1.359(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 C11 1.529(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.399(6) . ?
C12 C17 1.401(5) . ?
C13 C14 1.393(8) . ?
C13 C18 1.490(7) . ?
C14 C15 1.351(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C19 1.487(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.336(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.345(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.396(5) . ?
C27 C28 1.402(5) . ?
C28 C29 1.390(5) . ?
C28 C33 1.493(5) . ?
C29 C30 1.362(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.348(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(6) . ?
C31 H31 0.9300 . ?
C32 C34 1.506(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.372(6) . ?
C35 C40 1.412(6) . ?
C36 C37 1.395(7) . ?
C36 C41 1.491(8) . ?
C37 C38 1.372(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.360(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.414(7) . ?
C39 H39 0.9300 . ?
C40 C42 1.485(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.378(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 173.78(11) . . ?
C1 Pd1 Cl2 89.40(12) . . ?
N3 Pd1 Cl2 88.60(8) . . ?
C1 Pd1 Cl1 91.73(11) . . ?
N3 Pd1 Cl1 90.84(8) . . ?
Cl2 Pd1 Cl1 174.30(4) . . ?
C24 Pd2 N7 173.82(12) . . ?
C24 Pd2 Cl4 89.22(10) . . ?
N7 Pd2 Cl4 88.45(9) . . ?
C24 Pd2 Cl3 92.39(10) . . ?
N7 Pd2 Cl3 90.34(9) . . ?
Cl4 Pd2 Cl3 175.73(4) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C4 125.9(3) . . ?
C2 N1 C4 123.0(3) . . ?
C1 N2 C3 110.2(3) . . ?
C1 N2 C12 126.0(3) . . ?
C3 N2 C12 123.6(3) . . ?
C20 N3 N4 105.1(3) . . ?
C20 N3 Pd1 130.1(2) . . ?
N4 N3 Pd1 124.2(2) . . ?
C22 N4 N3 110.5(3) . . ?
C22 N4 C23 128.2(3) . . ?
N3 N4 C23 121.3(3) . . ?
C24 N5 C25 110.1(3) . . ?
C24 N5 C27 126.1(3) . . ?
C25 N5 C27 123.8(3) . . ?
C24 N6 C26 110.5(3) . . ?
C24 N6 C35 125.3(3) . . ?
C26 N6 C35 124.2(3) . . ?
C43 N7 N8 105.2(3) . . ?
C43 N7 Pd2 132.3(3) . . ?
N8 N7 Pd2 122.4(2) . . ?
C45 N8 N7 110.9(4) . . ?
C45 N8 C46 128.3(4) . . ?
N7 N8 C46 120.7(4) . . ?
N2 C1 N1 105.1(3) . . ?
N2 C1 Pd1 131.5(3) . . ?
N1 C1 Pd1 123.5(2) . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.5(4) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C9 C4 C5 122.8(4) . . ?
C9 C4 N1 118.5(4) . . ?
C5 C4 N1 118.6(4) . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 C10 120.8(4) . . ?
C4 C5 C10 122.0(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 117.8(4) . . ?
C8 C9 C11 120.6(5) . . ?
C4 C9 C11 121.6(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 122.4(4) . . ?
C13 C12 N2 119.4(4) . . ?
C17 C12 N2 118.1(4) . . ?
C14 C13 C12 116.1(4) . . ?
C14 C13 C18 122.0(5) . . ?
C12 C13 C18 121.9(5) . . ?
C15 C14 C13 122.5(5) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 117.0(4) . . ?
C16 C17 C19 120.4(4) . . ?
C12 C17 C19 122.6(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 110.8(4) . . ?
N3 C20 H20 124.6 . . ?
C21 C20 H20 124.6 . . ?
C22 C21 C20 105.3(4) . . ?
C22 C21 H21 127.3 . . ?
C20 C21 H21 127.3 . . ?
C21 C22 N4 108.3(3) . . ?
C21 C22 H22 125.9 . . ?
N4 C22 H22 125.9 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 N5 105.4(3) . . ?
N6 C24 Pd2 123.9(2) . . ?
N5 C24 Pd2 130.4(2) . . ?
C26 C25 N5 107.4(3) . . ?
C26 C25 H25 126.3 . . ?
N5 C25 H25 126.3 . . ?
C25 C26 N6 106.6(3) . . ?
C25 C26 H26 126.7 . . ?
N6 C26 H26 126.7 . . ?
C32 C27 C28 122.8(3) . . ?
C32 C27 N5 118.6(3) . . ?
C28 C27 N5 118.5(3) . . ?
C29 C28 C27 116.5(4) . . ?
C29 C28 C33 121.2(4) . . ?
C27 C28 C33 122.3(3) . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 121.6(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 116.6(4) . . ?
C31 C32 C34 121.1(4) . . ?
C27 C32 C34 122.3(4) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 124.9(4) . . ?
C36 C35 N6 118.5(4) . . ?
C40 C35 N6 116.5(4) . . ?
C35 C36 C37 116.8(6) . . ?
C35 C36 C41 121.5(4) . . ?
C37 C36 C41 121.7(6) . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 122.2(7) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C35 C40 C39 114.3(6) . . ?
C35 C40 C42 123.2(4) . . ?
C39 C40 C42 122.5(6) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C44 111.4(4) . . ?
N7 C43 H43 124.3 . . ?
C44 C43 H43 124.3 . . ?
C45 C44 C43 104.5(4) . . ?
C45 C44 H44 127.8 . . ?
C43 C44 H44 127.8 . . ?
N8 C45 C44 108.0(4) . . ?
N8 C45 H45 126.0 . . ?
C44 C45 H45 126.0 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 N3 C20 -125.2(12) . . . . ?
Cl2 Pd1 N3 C20 -54.0(3) . . . . ?
Cl1 Pd1 N3 C20 120.4(3) . . . . ?
C1 Pd1 N3 N4 44.6(13) . . . . ?
Cl2 Pd1 N3 N4 115.9(3) . . . . ?
Cl1 Pd1 N3 N4 -69.8(3) . . . . ?
C20 N3 N4 C22 -0.1(4) . . . . ?
Pd1 N3 N4 C22 -172.0(2) . . . . ?
C20 N3 N4 C23 179.5(4) . . . . ?
Pd1 N3 N4 C23 7.5(5) . . . . ?
C24 Pd2 N7 C43 -129.9(11) . . . . ?
Cl4 Pd2 N7 C43 -62.1(3) . . . . ?
Cl3 Pd2 N7 C43 113.8(3) . . . . ?
C24 Pd2 N7 N8 47.2(13) . . . . ?
Cl4 Pd2 N7 N8 115.1(3) . . . . ?
Cl3 Pd2 N7 N8 -69.0(3) . . . . ?
C43 N7 N8 C45 0.0(5) . . . . ?
Pd2 N7 N8 C45 -177.9(3) . . . . ?
C43 N7 N8 C46 178.0(6) . . . . ?
Pd2 N7 N8 C46 0.1(7) . . . . ?
C3 N2 C1 N1 1.1(5) . . . . ?
C12 N2 C1 N1 176.2(4) . . . . ?
C3 N2 C1 Pd1 -178.0(4) . . . . ?
C12 N2 C1 Pd1 -2.9(6) . . . . ?
C2 N1 C1 N2 -1.0(5) . . . . ?
C4 N1 C1 N2 -176.6(4) . . . . ?
C2 N1 C1 Pd1 178.2(3) . . . . ?
C4 N1 C1 Pd1 2.5(6) . . . . ?
N3 Pd1 C1 N2 142.4(11) . . . . ?
Cl2 Pd1 C1 N2 71.2(4) . . . . ?
Cl1 Pd1 C1 N2 -103.2(4) . . . . ?
N3 Pd1 C1 N1 -36.5(14) . . . . ?
Cl2 Pd1 C1 N1 -107.7(3) . . . . ?
Cl1 Pd1 C1 N1 77.9(3) . . . . ?
C1 N1 C2 C3 0.5(6) . . . . ?
C4 N1 C2 C3 176.3(5) . . . . ?
N1 C2 C3 N2 0.1(7) . . . . ?
C1 N2 C3 C2 -0.8(6) . . . . ?
C12 N2 C3 C2 -176.1(5) . . . . ?
C1 N1 C4 C9 -101.9(5) . . . . ?
C2 N1 C4 C9 82.9(5) . . . . ?
C1 N1 C4 C5 79.5(5) . . . . ?
C2 N1 C4 C5 -95.6(5) . . . . ?
C9 C4 C5 C6 3.9(5) . . . . ?
N1 C4 C5 C6 -177.6(3) . . . . ?
C9 C4 C5 C10 -174.3(4) . . . . ?
N1 C4 C5 C10 4.2(5) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C10 C5 C6 C7 177.6(4) . . . . ?
C5 C6 C7 C8 -2.3(6) . . . . ?
C6 C7 C8 C9 2.1(6) . . . . ?
C7 C8 C9 C4 1.0(6) . . . . ?
C7 C8 C9 C11 -177.6(4) . . . . ?
C5 C4 C9 C8 -4.0(5) . . . . ?
N1 C4 C9 C8 177.4(3) . . . . ?
C5 C4 C9 C11 174.5(3) . . . . ?
N1 C4 C9 C11 -4.0(5) . . . . ?
C1 N2 C12 C13 -100.7(5) . . . . ?
C3 N2 C12 C13 73.9(6) . . . . ?
C1 N2 C12 C17 82.8(5) . . . . ?
C3 N2 C12 C17 -102.7(5) . . . . ?
C17 C12 C13 C14 -3.4(6) . . . . ?
N2 C12 C13 C14 -179.8(4) . . . . ?
C17 C12 C13 C18 174.2(4) . . . . ?
N2 C12 C13 C18 -2.1(6) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C18 C13 C14 C15 -176.6(5) . . . . ?
C13 C14 C15 C16 1.9(8) . . . . ?
C14 C15 C16 C17 -2.6(7) . . . . ?
C15 C16 C17 C12 0.3(6) . . . . ?
C15 C16 C17 C19 -179.7(4) . . . . ?
C13 C12 C17 C16 2.8(5) . . . . ?
N2 C12 C17 C16 179.2(3) . . . . ?
C13 C12 C17 C19 -177.2(4) . . . . ?
N2 C12 C17 C19 -0.8(5) . . . . ?
N4 N3 C20 C21 -0.1(4) . . . . ?
Pd1 N3 C20 C21 171.2(3) . . . . ?
N3 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 N4 -0.3(5) . . . . ?
N3 N4 C22 C21 0.3(5) . . . . ?
C23 N4 C22 C21 -179.3(4) . . . . ?
C26 N6 C24 N5 1.2(5) . . . . ?
C35 N6 C24 N5 179.4(4) . . . . ?
C26 N6 C24 Pd2 175.9(3) . . . . ?
C35 N6 C24 Pd2 -5.9(5) . . . . ?
C25 N5 C24 N6 0.0(4) . . . . ?
C27 N5 C24 N6 178.6(3) . . . . ?
C25 N5 C24 Pd2 -174.2(3) . . . . ?
C27 N5 C24 Pd2 4.4(5) . . . . ?
N7 Pd2 C24 N6 -32.6(13) . . . . ?
Cl4 Pd2 C24 N6 -100.4(3) . . . . ?
Cl3 Pd2 C24 N6 83.5(3) . . . . ?
N7 Pd2 C24 N5 140.7(10) . . . . ?
Cl4 Pd2 C24 N5 72.8(3) . . . . ?
Cl3 Pd2 C24 N5 -103.2(3) . . . . ?
C24 N5 C25 C26 -1.2(6) . . . . ?
C27 N5 C25 C26 -179.8(4) . . . . ?
N5 C25 C26 N6 1.9(6) . . . . ?
C24 N6 C26 C25 -2.0(6) . . . . ?
C35 N6 C26 C25 179.8(4) . . . . ?
C24 N5 C27 C32 -103.1(4) . . . . ?
C25 N5 C27 C32 75.3(5) . . . . ?
C24 N5 C27 C28 80.4(4) . . . . ?
C25 N5 C27 C28 -101.2(5) . . . . ?
C32 C27 C28 C29 5.3(5) . . . . ?
N5 C27 C28 C29 -178.4(3) . . . . ?
C32 C27 C28 C33 -173.5(3) . . . . ?
N5 C27 C28 C33 2.7(5) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C33 C28 C29 C30 177.7(4) . . . . ?
C28 C29 C30 C31 -2.2(6) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C30 C31 C32 C27 2.2(6) . . . . ?
C30 C31 C32 C34 -177.1(4) . . . . ?
C28 C27 C32 C31 -5.8(5) . . . . ?
N5 C27 C32 C31 177.9(3) . . . . ?
C28 C27 C32 C34 173.5(3) . . . . ?
N5 C27 C32 C34 -2.7(5) . . . . ?
C24 N6 C35 C36 -95.1(4) . . . . ?
C26 N6 C35 C36 82.9(5) . . . . ?
C24 N6 C35 C40 87.1(5) . . . . ?
C26 N6 C35 C40 -94.9(5) . . . . ?
C40 C35 C36 C37 -4.3(6) . . . . ?
N6 C35 C36 C37 178.0(3) . . . . ?
C40 C35 C36 C41 172.9(4) . . . . ?
N6 C35 C36 C41 -4.7(6) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C41 C36 C37 C38 -177.2(5) . . . . ?
C36 C37 C38 C39 2.9(9) . . . . ?
C37 C38 C39 C40 -1.9(9) . . . . ?
C36 C35 C40 C39 5.2(6) . . . . ?
N6 C35 C40 C39 -177.2(3) . . . . ?
C36 C35 C40 C42 -173.1(4) . . . . ?
N6 C35 C40 C42 4.6(6) . . . . ?
C38 C39 C40 C35 -1.9(7) . . . . ?
C38 C39 C40 C42 176.4(5) . . . . ?
N8 N7 C43 C44 -0.4(5) . . . . ?
Pd2 N7 C43 C44 177.1(3) . . . . ?
N7 C43 C44 C45 0.7(5) . . . . ?
N7 N8 C45 C44 0.4(6) . . . . ?
C46 N8 C45 C44 -177.4(6) . . . . ?
C43 C44 C45 N8 -0.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_mo_20141209c_0m
_database_code_depnum_ccdc_archive 'CCDC 1445505'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H44 Cl2 N4 Pd'
_chemical_formula_sum            'C35 H44 Cl2 N4 Pd'
_chemical_formula_weight         698.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 2yc'

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                   10.5287(11)
_cell_length_b                   12.2427(12)
_cell_length_c                   26.839(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.179(2)
_cell_angle_gamma                90.00
_cell_volume                     3450.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8180
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27565
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6729
_reflns_number_gt                6371
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0557P)²+2.7751P] 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         6729
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.186557(12) 0.701362(11) 0.086208(5) 0.01566(7) Uani 1 1 d . . .
Cl1 Cl 0.37139(4) 0.72647(5) 0.135583(19) 0.02638(12) Uani 1 1 d . . .
Cl2 Cl 0.00356(4) 0.67347(4) 0.036402(17) 0.02123(11) Uani 1 1 d . . .
N1 N 0.01177(15) 0.82537(13) 0.14822(6) 0.0169(3) Uani 1 1 d . . .
N2 N 0.07405(15) 0.67649(13) 0.18485(6) 0.0169(3) Uani 1 1 d . . .
N3 N 0.29445(15) 0.67326(14) 0.02530(6) 0.0203(3) Uani 1 1 d . . .
N4 N 0.30975(16) 0.57613(14) 0.00254(6) 0.0221(3) Uani 1 1 d . . .
C1 C 0.08514(17) 0.73543(16) 0.14298(7) 0.0166(4) Uani 1 1 d . . .
C2 C -0.04281(18) 0.82279(17) 0.19389(7) 0.0195(4) Uani 1 1 d . . .
H2 H -0.0957 0.8756 0.2063 0.023 Uiso 1 1 calc R . .
C3 C -0.00464(19) 0.72974(17) 0.21660(8) 0.0213(4) Uani 1 1 d . . .
H3 H -0.0265 0.7053 0.2477 0.026 Uiso 1 1 calc R . .
C4 C -0.00423(18) 0.91610(15) 0.11368(7) 0.0182(4) Uani 1 1 d . . .
C5 C -0.11781(19) 0.92571(17) 0.08370(7) 0.0222(4) Uani 1 1 d . . .
C6 C -0.1318(2) 1.01774(19) 0.05293(9) 0.0332(5) Uani 1 1 d . . .
H6 H -0.2064 1.0269 0.0326 0.040 Uiso 1 1 calc R . .
C7 C -0.0362(3) 1.09569(19) 0.05229(9) 0.0375(6) Uani 1 1 d . . .
H7 H -0.0473 1.1565 0.0317 0.045 Uiso 1 1 calc R . .
C8 C 0.0742(2) 1.08348(18) 0.08187(9) 0.0324(5) Uani 1 1 d . . .
H8 H 0.1376 1.1361 0.0808 0.039 Uiso 1 1 calc R . .
C9 C 0.0942(2) 0.99387(16) 0.11377(8) 0.0228(4) Uani 1 1 d . . .
C10 C 0.21284(19) 0.98465(17) 0.14868(9) 0.0280(5) Uani 1 1 d . . .
H10 H 0.2239 0.9076 0.1578 0.034 Uiso 1 1 calc R . .
C11 C 0.1955(2) 1.0494(2) 0.19686(9) 0.0386(6) Uani 1 1 d . . .
H11A H 0.1846 1.1254 0.1890 0.058 Uiso 1 1 calc R . .
H11B H 0.2694 1.0401 0.2196 0.058 Uiso 1 1 calc R . .
H11C H 0.1217 1.0230 0.2121 0.058 Uiso 1 1 calc R . .
C12 C 0.3333(2) 1.0220(2) 0.12507(12) 0.0493(7) Uani 1 1 d . . .
H12A H 0.3400 0.9844 0.0940 0.074 Uiso 1 1 calc R . .
H12B H 0.4065 1.0056 0.1473 0.074 Uiso 1 1 calc R . .
H12C H 0.3291 1.0992 0.1191 0.074 Uiso 1 1 calc R . .
C13 C -0.22653(19) 0.84381(18) 0.08507(8) 0.0259(4) Uani 1 1 d . . .
H13 H -0.1917 0.7758 0.0996 0.031 Uiso 1 1 calc R . .
C14 C -0.2876(2) 0.8178(2) 0.03277(10) 0.0355(5) Uani 1 1 d . . .
H14A H -0.3299 0.8817 0.0191 0.053 Uiso 1 1 calc R . .
H14B H -0.3483 0.7598 0.0350 0.053 Uiso 1 1 calc R . .
H14C H -0.2227 0.7957 0.0115 0.053 Uiso 1 1 calc R . .
C15 C -0.3279(2) 0.8859(2) 0.11853(10) 0.0384(6) Uani 1 1 d . . .
H15A H -0.2904 0.8964 0.1519 0.058 Uiso 1 1 calc R . .
H15B H -0.3957 0.8335 0.1190 0.058 Uiso 1 1 calc R . .
H15C H -0.3612 0.9541 0.1057 0.058 Uiso 1 1 calc R . .
C16 C 0.13904(17) 0.57419(16) 0.19676(7) 0.0179(4) Uani 1 1 d . . .
C17 C 0.09197(18) 0.47895(16) 0.17223(7) 0.0194(4) Uani 1 1 d . . .
C18 C 0.1594(2) 0.38239(17) 0.18330(8) 0.0257(4) Uani 1 1 d . . .
H18 H 0.1329 0.3179 0.1675 0.031 Uiso 1 1 calc R . .
C19 C 0.2649(2) 0.38087(18) 0.21733(8) 0.0278(5) Uani 1 1 d . . .
H19 H 0.3084 0.3158 0.2240 0.033 Uiso 1 1 calc R . .
C20 C 0.3056(2) 0.47534(19) 0.24138(8) 0.0267(4) Uani 1 1 d . . .
H20 H 0.3762 0.4726 0.2643 0.032 Uiso 1 1 calc R . .
C21 C 0.24392(18) 0.57496(17) 0.23232(7) 0.0220(4) Uani 1 1 d . . .
C22 C 0.2860(2) 0.67639(19) 0.26147(8) 0.0282(5) Uani 1 1 d . . .
H22 H 0.2476 0.7400 0.2441 0.034 Uiso 1 1 calc R . .
C23 C 0.2371(2) 0.6718(2) 0.31409(9) 0.0355(5) Uani 1 1 d . . .
H23A H 0.1458 0.6670 0.3114 0.053 Uiso 1 1 calc R . .
H23B H 0.2629 0.7367 0.3322 0.053 Uiso 1 1 calc R . .
H23C H 0.2720 0.6089 0.3315 0.053 Uiso 1 1 calc R . .
C24 C 0.4309(2) 0.6919(2) 0.26567(11) 0.0428(6) Uani 1 1 d . . .
H24A H 0.4696 0.6363 0.2869 0.064 Uiso 1 1 calc R . .
H24B H 0.4513 0.7625 0.2796 0.064 Uiso 1 1 calc R . .
H24C H 0.4624 0.6866 0.2331 0.064 Uiso 1 1 calc R . .
C25 C -0.0294(2) 0.47909(17) 0.13827(8) 0.0241(4) Uani 1 1 d . . .
H25 H -0.0321 0.5473 0.1191 0.029 Uiso 1 1 calc R . .
C26 C -0.0386(2) 0.38428(19) 0.10109(9) 0.0328(5) Uani 1 1 d . . .
H26A H 0.0351 0.3842 0.0821 0.049 Uiso 1 1 calc R . .
H26B H -0.1138 0.3926 0.0790 0.049 Uiso 1 1 calc R . .
H26C H -0.0429 0.3166 0.1189 0.049 Uiso 1 1 calc R . .
C27 C -0.1445(2) 0.4778(2) 0.17020(9) 0.0322(5) Uani 1 1 d . . .
H27A H -0.1369 0.4177 0.1932 0.048 Uiso 1 1 calc R . .
H27B H -0.2213 0.4700 0.1489 0.048 Uiso 1 1 calc R . .
H27C H -0.1474 0.5450 0.1885 0.048 Uiso 1 1 calc R . .
C28 C 0.3570(2) 0.74771(17) 0.00130(8) 0.0248(4) Uani 1 1 d . . .
H28 H 0.3618 0.8214 0.0097 0.030 Uiso 1 1 calc R . .
C29 C 0.4155(2) 0.69965(17) -0.03885(8) 0.0255(5) Uani 1 1 d . . .
C30 C 0.38306(18) 0.58876(18) -0.03684(8) 0.0236(4) Uani 1 1 d . . .
C31 C 0.4264(2) 0.5120(2) -0.07075(9) 0.0320(5) Uani 1 1 d . . .
H31 H 0.4054 0.4384 -0.0690 0.038 Uiso 1 1 calc R . .
C32 C 0.5015(2) 0.5515(2) -0.10660(9) 0.0396(6) Uani 1 1 d . . .
H32 H 0.5323 0.5030 -0.1295 0.048 Uiso 1 1 calc R . .
C33 C 0.5331(2) 0.6627(2) -0.10963(9) 0.0387(6) Uani 1 1 d . . .
H33 H 0.5833 0.6861 -0.1347 0.046 Uiso 1 1 calc R . .
C34 C 0.4915(2) 0.7376(2) -0.07640(9) 0.0353(5) Uani 1 1 d . . .
H34 H 0.5128 0.8111 -0.0786 0.042 Uiso 1 1 calc R . .
C35 C 0.2485(2) 0.47820(18) 0.01967(10) 0.0320(5) Uani 1 1 d . . .
H35A H 0.2439 0.4817 0.0552 0.048 Uiso 1 1 calc R . .
H35B H 0.2970 0.4152 0.0113 0.048 Uiso 1 1 calc R . .
H35C H 0.1640 0.4729 0.0038 0.048 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 1.9680(19) . ?
Pd1 N3 2.0862(16) . ?
Pd1 Cl2 2.2892(5) . ?
Pd1 Cl1 2.2938(5) . ?
N1 C1 1.358(2) . ?
N1 C2 1.391(2) . ?
N1 C4 1.449(2) . ?
N2 C1 1.348(2) . ?
N2 C3 1.393(3) . ?
N2 C16 1.452(2) . ?
N3 C28 1.319(3) . ?
N3 N4 1.352(2) . ?
N4 C30 1.362(3) . ?
N4 C35 1.452(3) . ?
C2 C3 1.340(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C4 C9 1.407(3) . ?
C5 C6 1.398(3) . ?
C5 C13 1.524(3) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.510(3) . ?
C10 C12 1.528(3) . ?
C10 C11 1.539(3) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.533(3) . ?
C13 C14 1.534(3) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.406(3) . ?
C16 C17 1.411(3) . ?
C17 C18 1.400(3) . ?
C17 C25 1.515(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.517(3) . ?
C22 C24 1.533(3) . ?
C22 C23 1.539(3) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.529(3) . ?
C25 C27 1.535(3) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.408(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.402(3) . ?
C29 C34 1.411(3) . ?
C30 C31 1.407(3) . ?
C31 C32 1.377(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.406(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 177.25(7) . . ?
C1 Pd1 Cl2 90.15(5) . . ?
N3 Pd1 Cl2 90.06(5) . . ?
C1 Pd1 Cl1 90.55(5) . . ?
N3 Pd1 Cl1 89.27(5) . . ?
Cl2 Pd1 Cl1 178.975(19) . . ?
C1 N1 C2 110.33(16) . . ?
C1 N1 C4 126.57(16) . . ?
C2 N1 C4 123.01(16) . . ?
C1 N2 C3 110.55(16) . . ?
C1 N2 C16 125.28(16) . . ?
C3 N2 C16 124.12(16) . . ?
C28 N3 N4 107.88(16) . . ?
C28 N3 Pd1 126.03(14) . . ?
N4 N3 Pd1 126.07(13) . . ?
N3 N4 C30 110.10(17) . . ?
N3 N4 C35 120.87(17) . . ?
C30 N4 C35 128.99(18) . . ?
N2 C1 N1 105.26(16) . . ?
N2 C1 Pd1 128.10(14) . . ?
N1 C1 Pd1 126.64(14) . . ?
C3 C2 N1 106.89(17) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.95(17) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 C9 122.91(18) . . ?
C5 C4 N1 119.20(17) . . ?
C9 C4 N1 117.82(17) . . ?
C4 C5 C6 117.20(19) . . ?
C4 C5 C13 122.93(18) . . ?
C6 C5 C13 119.82(19) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.9(2) . . ?
C8 C9 C10 121.29(19) . . ?
C4 C9 C10 121.75(18) . . ?
C9 C10 C12 113.2(2) . . ?
C9 C10 C11 109.84(18) . . ?
C12 C10 C11 110.3(2) . . ?
C9 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C15 110.44(18) . . ?
C5 C13 C14 112.30(19) . . ?
C15 C13 C14 110.02(19) . . ?
C5 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.64(18) . . ?
C21 C16 N2 118.56(17) . . ?
C17 C16 N2 117.79(16) . . ?
C18 C17 C16 116.31(18) . . ?
C18 C17 C25 121.43(18) . . ?
C16 C17 C25 122.15(17) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.31(19) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.8(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 116.44(19) . . ?
C20 C21 C22 120.74(18) . . ?
C16 C21 C22 122.77(18) . . ?
C21 C22 C24 113.0(2) . . ?
C21 C22 C23 109.80(19) . . ?
C24 C22 C23 109.6(2) . . ?
C21 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 113.72(18) . . ?
C17 C25 C27 109.26(17) . . ?
C26 C25 C27 109.99(18) . . ?
C17 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 110.27(19) . . ?
N3 C28 H28 124.9 . . ?
C29 C28 H28 124.9 . . ?
C30 C29 C28 104.72(18) . . ?
C30 C29 C34 119.9(2) . . ?
C28 C29 C34 135.4(2) . . ?
N4 C30 C29 107.03(18) . . ?
N4 C30 C31 130.9(2) . . ?
C29 C30 C31 122.1(2) . . ?
C32 C31 C30 116.6(2) . . ?
C32 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
C31 C32 C33 122.1(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 117.9(2) . . ?
C33 C34 H34 121.0 . . ?
C29 C34 H34 121.0 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 N3 C28 13.3(15) . . . . ?
Cl2 Pd1 N3 C28 107.72(17) . . . . ?
Cl1 Pd1 N3 C28 -73.06(17) . . . . ?
C1 Pd1 N3 N4 -164.7(13) . . . . ?
Cl2 Pd1 N3 N4 -70.28(15) . . . . ?
Cl1 Pd1 N3 N4 108.94(15) . . . . ?
C28 N3 N4 C30 -0.2(2) . . . . ?
Pd1 N3 N4 C30 178.09(13) . . . . ?
C28 N3 N4 C35 -178.16(19) . . . . ?
Pd1 N3 N4 C35 0.1(3) . . . . ?
C3 N2 C1 N1 -0.8(2) . . . . ?
C16 N2 C1 N1 -178.12(16) . . . . ?
C3 N2 C1 Pd1 178.63(14) . . . . ?
C16 N2 C1 Pd1 1.3(3) . . . . ?
C2 N1 C1 N2 1.1(2) . . . . ?
C4 N1 C1 N2 177.64(17) . . . . ?
C2 N1 C1 Pd1 -178.30(13) . . . . ?
C4 N1 C1 Pd1 -1.8(3) . . . . ?
N3 Pd1 C1 N2 -154.4(13) . . . . ?
Cl2 Pd1 C1 N2 111.23(16) . . . . ?
Cl1 Pd1 C1 N2 -68.02(16) . . . . ?
N3 Pd1 C1 N1 24.9(15) . . . . ?
Cl2 Pd1 C1 N1 -69.50(16) . . . . ?
Cl1 Pd1 C1 N1 111.25(16) . . . . ?
C1 N1 C2 C3 -1.0(2) . . . . ?
C4 N1 C2 C3 -177.73(17) . . . . ?
N1 C2 C3 N2 0.5(2) . . . . ?
C1 N2 C3 C2 0.1(2) . . . . ?
C16 N2 C3 C2 177.53(17) . . . . ?
C1 N1 C4 C5 105.5(2) . . . . ?
C2 N1 C4 C5 -78.4(2) . . . . ?
C1 N1 C4 C9 -77.5(2) . . . . ?
C2 N1 C4 C9 98.6(2) . . . . ?
C9 C4 C5 C6 -0.2(3) . . . . ?
N1 C4 C5 C6 176.59(18) . . . . ?
C9 C4 C5 C13 -177.55(19) . . . . ?
N1 C4 C5 C13 -0.7(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C13 C5 C6 C7 177.6(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C4 0.6(3) . . . . ?
C7 C8 C9 C10 -176.1(2) . . . . ?
C5 C4 C9 C8 -0.2(3) . . . . ?
N1 C4 C9 C8 -177.02(18) . . . . ?
C5 C4 C9 C10 176.51(18) . . . . ?
N1 C4 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C12 -40.1(3) . . . . ?
C4 C9 C10 C12 143.4(2) . . . . ?
C8 C9 C10 C11 83.7(3) . . . . ?
C4 C9 C10 C11 -92.8(2) . . . . ?
C4 C5 C13 C15 97.6(2) . . . . ?
C6 C5 C13 C15 -79.6(3) . . . . ?
C4 C5 C13 C14 -139.2(2) . . . . ?
C6 C5 C13 C14 43.6(3) . . . . ?
C1 N2 C16 C21 104.1(2) . . . . ?
C3 N2 C16 C21 -72.9(2) . . . . ?
C1 N2 C16 C17 -76.6(2) . . . . ?
C3 N2 C16 C17 106.4(2) . . . . ?
C21 C16 C17 C18 -2.9(3) . . . . ?
N2 C16 C17 C18 177.89(16) . . . . ?
C21 C16 C17 C25 173.40(18) . . . . ?
N2 C16 C17 C25 -5.8(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C25 C17 C18 C19 -174.96(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C16 -0.9(3) . . . . ?
C19 C20 C21 C22 176.44(19) . . . . ?
C17 C16 C21 C20 2.7(3) . . . . ?
N2 C16 C21 C20 -178.11(17) . . . . ?
C17 C16 C21 C22 -174.62(19) . . . . ?
N2 C16 C21 C22 4.6(3) . . . . ?
C20 C21 C22 C24 45.7(3) . . . . ?
C16 C21 C22 C24 -137.1(2) . . . . ?
C20 C21 C22 C23 -77.0(2) . . . . ?
C16 C21 C22 C23 100.2(2) . . . . ?
C18 C17 C25 C26 -25.5(3) . . . . ?
C16 C17 C25 C26 158.45(18) . . . . ?
C18 C17 C25 C27 97.9(2) . . . . ?
C16 C17 C25 C27 -78.2(2) . . . . ?
N4 N3 C28 C29 0.3(2) . . . . ?
Pd1 N3 C28 C29 -177.99(14) . . . . ?
N3 C28 C29 C30 -0.3(2) . . . . ?
N3 C28 C29 C34 179.6(2) . . . . ?
N3 N4 C30 C29 0.0(2) . . . . ?
C35 N4 C30 C29 177.8(2) . . . . ?
N3 N4 C30 C31 178.7(2) . . . . ?
C35 N4 C30 C31 -3.6(4) . . . . ?
C28 C29 C30 N4 0.1(2) . . . . ?
C34 C29 C30 N4 -179.8(2) . . . . ?
C28 C29 C30 C31 -178.66(19) . . . . ?
C34 C29 C30 C31 1.4(3) . . . . ?
N4 C30 C31 C32 -179.2(2) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C29 -0.1(4) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
C28 C29 C34 C33 179.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.082
