# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_pdbpn_raw
_database_code_depnum_ccdc_archive 'CCDC 1415316'
_audit_update_record             
;
2015-07-27 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_date             2014-09-17T09:25:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 pdbpn
;
_chemical_name_common            pdbpn
_chemical_formula_moiety         'C18 H13 Cl N4 O Pd'
_chemical_formula_sum            'C18 H13 Cl N4 O Pd'
_chemical_formula_weight         443.17

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   13.0361(7)
_cell_length_b                   12.7404(8)
_cell_length_c                   20.0773(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.398(2)
_cell_angle_gamma                90
_cell_volume                     3324.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    399
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_special_details           
;
 20 seconds per frame, 1.3 degrees, 40 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_T_max  0.9383

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_av_unetI/netI     0.2623
_diffrn_reflns_number            14812
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_reflns_number_total             7972
_reflns_number_gt                3127
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7972
_refine_ls_number_parameters     457
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_restrained_S_all      0.845
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.195

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.1159(5) -0.1913(6) 1.2116(4) 0.0279(19) Uani 1 1 d . . .
H1 H 0.1216 -0.1345 1.2423 0.033 Uiso 1 1 calc R . .
C2 C 0.1079(5) -0.2942(6) 1.2354(4) 0.0253(18) Uani 1 1 d . . .
H2 H 0.1091 -0.3071 1.282 0.03 Uiso 1 1 calc R . .
C3 C 0.0986(5) -0.3751(6) 1.1917(4) 0.0262(19) Uani 1 1 d . . .
H3 H 0.0929 -0.4451 1.2074 0.031 Uiso 1 1 calc R . .
C4 C 0.0972(5) -0.3547(5) 1.1235(3) 0.0204(17) Uani 1 1 d . . .
H4 H 0.0894 -0.4106 1.0923 0.024 Uiso 1 1 calc R . .
C5 C 0.1075(4) -0.2513(6) 1.1013(3) 0.0171(16) Uani 1 1 d U . .
C6 C 0.1085(4) -0.2205(5) 1.0311(3) 0.0152(16) Uani 1 1 d U . .
C7 C 0.1285(4) 0.0308(6) 0.9724(3) 0.0146(15) Uani 1 1 d U . .
C8 C 0.1375(5) 0.0973(5) 0.9099(3) 0.0181(16) Uani 1 1 d DU . .
C9 C 0.1192(5) 0.0526(6) 0.8482(3) 0.0248(18) Uani 1 1 d DU . .
H9 H 0.1006 -0.0195 0.8456 0.03 Uiso 1 1 calc R . .
N4 N 0.1263(4) 0.1058(5) 0.7914(3) 0.0291(15) Uani 1 1 d D . .
C10 C 0.1513(5) 0.2078(6) 0.7983(4) 0.032(2) Uani 1 1 d D . .
H10 H 0.1547 0.248 0.7586 0.039 Uiso 1 1 calc R . .
C11 C 0.1721(5) 0.2582(6) 0.8579(3) 0.0274(18) Uani 1 1 d DU . .
H11 H 0.192 0.33 0.8591 0.033 Uiso 1 1 calc R . .
C12 C 0.1635(5) 0.2025(5) 0.9166(3) 0.0270(19) Uani 1 1 d D . .
H12 H 0.175 0.2347 0.9592 0.032 Uiso 1 1 calc R . .
C13 C 0.1044(5) -0.2953(5) 0.9742(3) 0.0187(17) Uani 1 1 d . . .
C14 C 0.1787(5) -0.3738(5) 0.9742(3) 0.0277(19) Uani 1 1 d . . .
H14 H 0.231 -0.3781 1.0097 0.033 Uiso 1 1 calc R . .
C15 C 0.1763(5) -0.4451(6) 0.9227(4) 0.0296(19) Uani 1 1 d . . .
H15 H 0.228 -0.4975 0.922 0.036 Uiso 1 1 calc R . .
C16 C 0.0981(6) -0.4403(5) 0.8716(3) 0.0286(19) Uani 1 1 d . . .
H16 H 0.0962 -0.4895 0.836 0.034 Uiso 1 1 calc R . .
C17 C 0.0239(5) -0.3644(6) 0.8729(3) 0.0259(18) Uani 1 1 d . . .
H17 H -0.0302 -0.3618 0.8384 0.031 Uiso 1 1 calc R . .
C18 C 0.0275(5) -0.2914(5) 0.9241(3) 0.0220(17) Uani 1 1 d . . .
H18 H -0.0238 -0.2385 0.9245 0.026 Uiso 1 1 calc R . .
C19 C 0.3806(5) -0.0801(6) 1.2444(4) 0.032(2) Uani 1 1 d . A .
H19 H 0.3769 -0.1544 1.2471 0.038 Uiso 1 1 calc R . .
C20 C 0.3913(6) -0.0215(9) 1.3026(4) 0.047(3) Uani 1 1 d . . .
H20 H 0.3939 -0.0555 1.3447 0.056 Uiso 1 1 calc R . .
C21 C 0.3981(6) 0.0848(8) 1.2993(4) 0.048(3) Uani 1 1 d . . .
H21 H 0.4072 0.1256 1.3389 0.057 Uiso 1 1 calc R . .
C22 C 0.3914(5) 0.1329(6) 1.2370(4) 0.037(2) Uani 1 1 d . . .
H22 H 0.3948 0.2072 1.2338 0.044 Uiso 1 1 calc R . .
C23 C 0.3797(5) 0.0724(6) 1.1799(3) 0.0198(17) Uani 1 1 d U A .
C24 C 0.3736(5) 0.1166(6) 1.1107(3) 0.0208(17) Uani 1 1 d U A .
C31 C 0.3699(5) 0.2252(6) 1.0955(3) 0.0242(18) Uani 1 1 d U . .
C32 C 0.2944(5) 0.2916(6) 1.1182(4) 0.036(2) Uani 1 1 d . . .
H32 H 0.2449 0.2636 1.1457 0.043 Uiso 1 1 calc R . .
C33 C 0.2902(6) 0.3958(7) 1.1017(4) 0.053(3) Uani 1 1 d . . .
H33 H 0.2369 0.4382 1.1169 0.063 Uiso 1 1 calc R . .
C34 C 0.3630(6) 0.4406(6) 1.0631(4) 0.048(3) Uani 1 1 d . . .
H34 H 0.3621 0.5137 1.0537 0.057 Uiso 1 1 calc R . .
C35 C 0.4368(6) 0.3759(6) 1.0386(4) 0.041(2) Uani 1 1 d . . .
H35 H 0.4857 0.4044 1.0109 0.049 Uiso 1 1 calc R . .
C36 C 0.4401(5) 0.2707(6) 1.0541(3) 0.0315(19) Uani 1 1 d . . .
H36 H 0.4909 0.2277 1.0364 0.038 Uiso 1 1 calc R . .
C25 C 0.3669(5) -0.0321(7) 0.9665(4) 0.0286(16) Uani 1 1 d . . .
C26 C 0.366(3) -0.0173(16) 0.8925(8) 0.0286(16) Uani 0.5 1 d PD A 1
C27 C 0.379(2) 0.0777(13) 0.8616(8) 0.033(2) Uani 0.5 1 d PDU A 1
H27 H 0.3874 0.1382 0.8891 0.04 Uiso 0.5 1 calc PR A 1
N8 N 0.3819(10) 0.0912(9) 0.7948(6) 0.022(2) Uani 0.5 1 d PD A 1
C28 C 0.3647(12) 0.0039(10) 0.7582(7) 0.022(2) Uani 0.5 1 d PDU A 1
H28 H 0.3681 0.0103 0.7113 0.027 Uiso 0.5 1 calc PR A 1
C29 C 0.3425(13) -0.0944(12) 0.7824(7) 0.028(3) Uani 0.5 1 d PD A 1
H29 H 0.3287 -0.1523 0.7532 0.034 Uiso 0.5 1 calc PR A 1
C30 C 0.341(4) -0.1051(16) 0.8518(9) 0.029(5) Uani 0.5 1 d PD A 1
H30 H 0.324 -0.1702 0.871 0.035 Uiso 0.5 1 calc PR A 1
C26B C 0.362(3) -0.0403(16) 0.8953(8) 0.0286(16) Uani 0.5 1 d PD A 2
C27B C 0.349(4) -0.1375(16) 0.8631(9) 0.029(5) Uani 0.5 1 d PD A 2
H27B H 0.346 -0.1985 0.8901 0.035 Uiso 0.5 1 calc PR A 2
N8B N 0.3416(11) -0.1501(10) 0.7961(6) 0.028(3) Uani 0.5 1 d PD A 2
C28B C 0.3533(15) -0.0629(11) 0.7607(7) 0.028(3) Uani 0.5 1 d PD A 2
H28B H 0.3493 -0.0698 0.7135 0.034 Uiso 0.5 1 calc PR A 2
C29B C 0.3709(12) 0.0372(11) 0.7869(7) 0.022(2) Uani 0.5 1 d PD A 2
H29B H 0.378 0.0963 0.7587 0.027 Uiso 0.5 1 calc PR A 2
C30B C 0.377(2) 0.0468(14) 0.8565(8) 0.033(2) Uani 0.5 1 d PDU A 2
H30B H 0.3925 0.1129 0.8769 0.04 Uiso 0.5 1 calc PR A 2
N1 N 0.1222(4) -0.0711(4) 0.9630(3) 0.0177(14) Uani 1 1 d . . .
N2 N 0.1161(4) -0.1190(4) 1.0233(3) 0.0172(14) Uani 1 1 d . . .
N3 N 0.1156(4) -0.1723(4) 1.1459(3) 0.0158(13) Uani 1 1 d U . .
N5 N 0.3684(4) 0.0577(4) 0.9990(3) 0.0168(14) Uani 1 1 d U A .
N6 N 0.3713(4) 0.0421(4) 1.0672(3) 0.0173(13) Uani 1 1 d U . .
N7 N 0.3752(4) -0.0332(5) 1.1845(3) 0.0258(15) Uani 1 1 d . . .
O1 O 0.1297(3) 0.0800(3) 1.0288(2) 0.0176(11) Uani 1 1 d U . .
O2 O 0.3669(3) -0.1251(4) 0.9950(2) 0.0289(13) Uani 1 1 d . A .
Cl1 Cl 0.12254(13) 0.07536(14) 1.19437(9) 0.0262(5) Uani 1 1 d . . .
Cl2 Cl 0.37548(14) -0.27885(15) 1.12323(11) 0.0432(6) Uani 1 1 d . . .
Pd1 Pd 0.12247(4) -0.03137(4) 1.10145(3) 0.01950(16) Uani 1 1 d . . .
Pd2 Pd 0.37080(4) -0.10334(4) 1.09445(3) 0.02542(18) Uani 1 1 d . A .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N3 1.342(8) . ?
C1 C2 1.402(9) . ?
C1 H1 0.95 . ?
C2 C3 1.352(9) . ?
C2 H2 0.95 . ?
C3 C4 1.392(8) . ?
C3 H3 0.95 . ?
C4 C5 1.400(9) . ?
C4 H4 0.95 . ?
C5 N3 1.346(8) . ?
C5 C6 1.464(8) . ?
C6 N2 1.307(7) . ?
C6 C13 1.487(8) . ?
C7 O1 1.294(7) . ?
C7 N1 1.314(8) . ?
C7 C8 1.526(8) . ?
C8 C9 1.367(8) . ?
C8 C12 1.387(8) . ?
C9 N4 1.337(7) . ?
C9 H9 0.95 . ?
N4 C10 1.345(7) . ?
C10 C11 1.367(8) . ?
C10 H10 0.95 . ?
C11 C12 1.388(8) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.366(8) . ?
C13 C14 1.392(8) . ?
C14 C15 1.375(9) . ?
C14 H14 0.95 . ?
C15 C16 1.390(9) . ?
C15 H15 0.95 . ?
C16 C17 1.370(9) . ?
C16 H16 0.95 . ?
C17 C18 1.385(8) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 N7 1.341(8) . ?
C19 C20 1.383(10) . ?
C19 H19 0.95 . ?
C20 C21 1.359(11) . ?
C20 H20 0.95 . ?
C21 C22 1.389(10) . ?
C21 H21 0.95 . ?
C22 C23 1.380(9) . ?
C22 H22 0.95 . ?
C23 N7 1.351(8) . ?
C23 C24 1.497(9) . ?
C24 N6 1.289(8) . ?
C24 C31 1.416(9) . ?
C31 C32 1.400(9) . ?
C31 C36 1.407(9) . ?
C32 C33 1.368(10) . ?
C32 H32 0.95 . ?
C33 C34 1.394(10) . ?
C33 H33 0.95 . ?
C34 C35 1.385(10) . ?
C34 H34 0.95 . ?
C35 C36 1.375(9) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C25 O2 1.315(8) . ?
C25 N5 1.317(8) . ?
C25 C26B 1.431(18) . ?
C25 C26 1.498(17) . ?
C26 C27 1.377(16) . ?
C26 C30 1.408(16) . ?
C27 N8 1.355(15) . ?
C27 H27 0.95 . ?
N8 C28 1.342(12) . ?
C28 C29 1.382(13) . ?
C28 H28 0.95 . ?
C29 C30 1.402(16) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C26B C30B 1.380(16) . ?
C26B C27B 1.400(17) . ?
C27B N8B 1.351(16) . ?
C27B H27B 0.95 . ?
N8B C28B 1.333(13) . ?
C28B C29B 1.392(13) . ?
C28B H28B 0.95 . ?
C29B C30B 1.400(15) . ?
C29B H29B 0.95 . ?
C30B H30B 0.95 . ?
N1 N2 1.365(7) . ?
N2 Pd1 1.922(5) . ?
N3 Pd1 2.010(5) . ?
N5 N6 1.381(7) . ?
N6 Pd2 1.932(5) . ?
N7 Pd2 2.013(6) . ?
O1 Pd1 2.042(4) . ?
O2 Pd2 2.012(4) . ?
Cl1 Pd1 2.3086(17) . ?
Cl2 Pd2 2.3091(19) . ?

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
N3 C1 C2 120.6(6) . . ?
N3 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N3 C5 C4 119.8(6) . . ?
N3 C5 C6 115.6(6) . . ?
C4 C5 C6 124.6(6) . . ?
N2 C6 C5 112.8(6) . . ?
N2 C6 C13 122.7(6) . . ?
C5 C6 C13 124.4(6) . . ?
O1 C7 N1 126.9(6) . . ?
O1 C7 C8 117.1(6) . . ?
N1 C7 C8 116.0(6) . . ?
C9 C8 C12 121.0(6) . . ?
C9 C8 C7 119.6(6) . . ?
C12 C8 C7 119.3(6) . . ?
N4 C9 C8 122.9(7) . . ?
N4 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 N4 C10 115.8(6) . . ?
N4 C10 C11 125.1(7) . . ?
N4 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C8 C12 C11 116.6(6) . . ?
C8 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C18 C13 C14 119.9(6) . . ?
C18 C13 C6 121.6(6) . . ?
C14 C13 C6 118.5(6) . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.2(6) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N7 C19 C20 120.8(8) . . ?
N7 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.0(8) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C20 C21 C22 118.9(8) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N7 C23 C22 120.2(7) . . ?
N7 C23 C24 116.0(6) . . ?
C22 C23 C24 123.8(7) . . ?
N6 C24 C31 125.2(6) . . ?
N6 C24 C23 110.4(6) . . ?
C31 C24 C23 124.4(6) . . ?
C32 C31 C36 116.6(7) . . ?
C32 C31 C24 122.2(7) . . ?
C36 C31 C24 121.1(6) . . ?
C33 C32 C31 121.6(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 121.0(7) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 118.4(8) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C36 C35 C34 120.6(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 121.7(7) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
O2 C25 N5 124.6(7) . . ?
O2 C25 C26B 111.6(10) . . ?
N5 C25 C26B 123.8(11) . . ?
O2 C25 C26 123.0(10) . . ?
N5 C25 C26 112.4(10) . . ?
C26B C25 C26 11.7(14) . . ?
C27 C26 C30 117.9(14) . . ?
C27 C26 C25 124.5(15) . . ?
C30 C26 C25 117.3(14) . . ?
N8 C27 C26 124.8(14) . . ?
N8 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
C28 N8 C27 114.9(12) . . ?
N8 C28 C29 126.1(13) . . ?
N8 C28 H28 116.9 . . ?
C29 C28 H28 116.9 . . ?
C28 C29 C30 117.1(14) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 H29 121.5 . . ?
C29 C30 C26 118.7(16) . . ?
C29 C30 H30 120.6 . . ?
C26 C30 H30 120.6 . . ?
C30B C26B C27B 118.0(14) . . ?
C30B C26B C25 120.5(15) . . ?
C27B C26B C25 121.3(15) . . ?
N8B C27B C26B 124.1(16) . . ?
N8B C27B H27B 118 . . ?
C26B C27B H27B 118 . . ?
C28B N8B C27B 115.4(14) . . ?
N8B C28B C29B 125.8(14) . . ?
N8B C28B H28B 117.1 . . ?
C29B C28B H28B 117.1 . . ?
C28B C29B C30B 116.9(13) . . ?
C28B C29B H29B 121.5 . . ?
C30B C29B H29B 121.5 . . ?
C26B C30B C29B 119.5(14) . . ?
C26B C30B H30B 120.3 . . ?
C29B C30B H30B 120.3 . . ?
C7 N1 N2 108.8(5) . . ?
C6 N2 N1 124.0(5) . . ?
C6 N2 Pd1 118.4(4) . . ?
N1 N2 Pd1 117.6(4) . . ?
C1 N3 C5 120.9(6) . . ?
C1 N3 Pd1 127.0(5) . . ?
C5 N3 Pd1 112.2(5) . . ?
C25 N5 N6 111.3(6) . . ?
C24 N6 N5 124.2(6) . . ?
C24 N6 Pd2 121.1(5) . . ?
N5 N6 Pd2 114.8(4) . . ?
C19 N7 C23 120.3(7) . . ?
C19 N7 Pd2 127.2(6) . . ?
C23 N7 Pd2 112.3(4) . . ?
C7 O1 Pd1 106.9(4) . . ?
C25 O2 Pd2 107.9(4) . . ?
N2 Pd1 N3 81.0(2) . . ?
N2 Pd1 O1 79.8(2) . . ?
N3 Pd1 O1 160.7(2) . . ?
N2 Pd1 Cl1 177.50(16) . . ?
N3 Pd1 Cl1 99.48(17) . . ?
O1 Pd1 Cl1 99.81(13) . . ?
N6 Pd2 O2 81.5(2) . . ?
N6 Pd2 N7 80.1(2) . . ?
O2 Pd2 N7 161.6(2) . . ?
N6 Pd2 Cl2 177.31(17) . . ?
O2 Pd2 Cl2 96.50(15) . . ?
N7 Pd2 Cl2 101.93(18) . . ?



# END of CIF
####################################################################### 
# 
# 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_pdsnah_0ma
_database_code_depnum_ccdc_archive 'CCDC 1415317'
_audit_update_record             
;
2015-07-27 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_date             2014-10-29T15:40:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 pdsnah
;
_chemical_name_common            pdsnah
_chemical_formula_moiety         'C17 H12 Cl N3 O2 Pd'
_chemical_formula_sum            'C17 H12 Cl N3 O2 Pd'
_chemical_formula_weight         432.15
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'



_cell_length_a                   18.2644(11)
_cell_length_b                   9.0854(6)
_cell_length_c                   19.0450(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3160.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    305
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_special_details           
;
 10 sec., 0.5 deg., 40 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.9604

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_number            122932
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             7874
_reflns_number_gt                7264
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0265P)²+3.0799P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_number_reflns         7874
_refine_ls_number_parameters     435
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.495(19)
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.34998(18) 1.1632(4) 0.36459(19) 0.0243(7) Uani 1 1 d . . .
H1 H 0.3939 1.2138 0.3591 0.029 Uiso 1 1 calc R . .
C2 C 0.3046(2) 1.1775(4) 0.42037(19) 0.0278(7) Uani 1 1 d U . .
H2 H 0.312 1.24 0.4584 0.033 Uiso 1 1 calc R . .
C3 C 0.24206(18) 1.0784(4) 0.41111(18) 0.0221(7) Uani 1 1 d U . .
H3 H 0.2028 1.0617 0.4411 0.027 Uiso 1 1 calc R . .
C4 C 0.25672(16) 1.0147(4) 0.34474(16) 0.0176(6) Uani 1 1 d U . .
C5 C 0.21600(17) 0.9085(4) 0.30323(16) 0.0174(6) Uani 1 1 d . . .
C6 C 0.07361(19) 0.4880(4) 0.13720(17) 0.0233(7) Uani 1 1 d . . .
H6 H 0.11 0.4719 0.104 0.028 Uiso 1 1 calc R . .
C7 C 0.0087(2) 0.4104(4) 0.13245(18) 0.0270(8) Uani 1 1 d . . .
H7 H 0.0024 0.339 0.098 0.032 Uiso 1 1 calc R . .
C8 C -0.0465(2) 0.4405(4) 0.17973(17) 0.0266(8) Uani 1 1 d . . .
H8 H -0.0912 0.3919 0.1764 0.032 Uiso 1 1 calc R . .
C9 C -0.03514(19) 0.5430(4) 0.23196(18) 0.0241(7) Uani 1 1 d . . .
H9 H -0.0726 0.5659 0.2632 0.029 Uiso 1 1 calc R . .
C10 C 0.03228(17) 0.6116(4) 0.23774(16) 0.0185(6) Uani 1 1 d . . .
C11 C 0.05310(17) 0.7166(4) 0.29385(17) 0.0168(6) Uani 1 1 d . . .
C12 C 0.00447(17) 0.7582(4) 0.35312(16) 0.0182(7) Uani 1 1 d . . .
C13 C -0.00201(17) 0.9046(4) 0.37244(17) 0.0192(6) Uani 1 1 d . . .
H13 H 0.0243 0.9764 0.3485 0.023 Uiso 1 1 calc R . .
C14 C -0.04750(18) 0.9440(4) 0.42733(17) 0.0253(7) Uani 1 1 d . . .
H14 H -0.0519 1.0425 0.44 0.03 Uiso 1 1 calc R . .
C15 C -0.08694(19) 0.8370(4) 0.46389(18) 0.0265(8) Uani 1 1 d . . .
H15 H -0.1176 0.8642 0.5007 0.032 Uiso 1 1 calc R . .
C16 C -0.08036(19) 0.6914(4) 0.44532(18) 0.0258(8) Uani 1 1 d . . .
H16 H -0.1065 0.6201 0.4697 0.031 Uiso 1 1 calc R . .
C17 C -0.03450(17) 0.6502(4) 0.38996(16) 0.0213(7) Uani 1 1 d . . .
H17 H -0.0299 0.5515 0.3777 0.026 Uiso 1 1 calc R . .
C18 C -0.0725(2) -0.1904(4) 0.1055(2) 0.0324(9) Uani 1 1 d . . .
H18 H -0.1199 -0.2277 0.1072 0.039 Uiso 1 1 calc R . .
C19 C -0.0217(2) -0.2337(4) 0.0590(2) 0.0286(8) Uani 1 1 d . . .
H19 H -0.0276 -0.3035 0.0237 0.034 Uiso 1 1 calc R . .
C20 C 0.04339(18) -0.1519(4) 0.07434(16) 0.0210(7) Uani 1 1 d . . .
H20 H 0.0881 -0.1576 0.0512 0.025 Uiso 1 1 calc R . .
C21 C 0.02622(16) -0.0640(3) 0.12978(16) 0.0174(6) Uani 1 1 d . . .
C22 C 0.06884(17) 0.0437(4) 0.16869(16) 0.0170(6) Uani 1 1 d . . .
C23 C 0.22270(18) 0.4575(4) 0.32699(17) 0.0226(7) Uani 1 1 d . . .
H23 H 0.1888 0.472 0.3627 0.027 Uiso 1 1 calc R . .
C24 C 0.2871(2) 0.5378(4) 0.32766(19) 0.0281(8) Uani 1 1 d . . .
H24 H 0.2958 0.6069 0.3627 0.034 Uiso 1 1 calc R . .
C25 C 0.33836(18) 0.5140(4) 0.27547(18) 0.0261(7) Uani 1 1 d . . .
H25 H 0.3823 0.5657 0.2753 0.031 Uiso 1 1 calc R . .
C26 C 0.32326(19) 0.4117(4) 0.22334(18) 0.0233(7) Uani 1 1 d . . .
H26 H 0.3578 0.3926 0.1886 0.028 Uiso 1 1 calc R . .
C27 C 0.25678(17) 0.3378(4) 0.22293(15) 0.0173(6) Uani 1 1 d . . .
C28 C 0.23302(17) 0.2311(3) 0.16889(17) 0.0157(6) Uani 1 1 d . . .
C29 C 0.27697(17) 0.1914(4) 0.10643(16) 0.0180(6) Uani 1 1 d . . .
C30 C 0.28356(16) 0.0432(4) 0.08688(17) 0.0186(6) Uani 1 1 d . . .
H30 H 0.2599 -0.0295 0.1127 0.022 Uiso 1 1 calc R . .
C31 C 0.32549(17) 0.0053(4) 0.02875(17) 0.0222(7) Uani 1 1 d . . .
H31 H 0.3297 -0.0929 0.0157 0.027 Uiso 1 1 calc R . .
C32 C 0.36103(18) 0.1129(4) -0.00977(17) 0.0241(8) Uani 1 1 d . . .
H32 H 0.3899 0.0865 -0.048 0.029 Uiso 1 1 calc R . .
C33 C 0.3537(2) 0.2596(4) 0.00836(19) 0.0261(8) Uani 1 1 d . . .
H33 H 0.3772 0.3314 -0.0182 0.031 Uiso 1 1 calc R . .
C34 C 0.31174(18) 0.3009(4) 0.06572(18) 0.0219(7) Uani 1 1 d . . .
H34 H 0.3065 0.3998 0.0773 0.026 Uiso 1 1 calc R . .
N1 N 0.15145(14) 0.8685(3) 0.33037(13) 0.0170(5) Uani 1 1 d . . .
N2 N 0.11855(14) 0.7711(3) 0.28516(13) 0.0151(5) Uani 1 1 d . . .
N3 N 0.08526(14) 0.5862(3) 0.18857(13) 0.0194(6) Uani 1 1 d . . .
N4 N 0.13314(13) 0.0779(3) 0.13991(13) 0.0159(5) Uani 1 1 d . . .
N5 N 0.16930(13) 0.1765(3) 0.18234(12) 0.0146(5) Uani 1 1 d . . .
N6 N 0.20782(13) 0.3600(3) 0.27660(13) 0.0180(5) Uani 1 1 d . . .
O1 O 0.24405(12) 0.8636(3) 0.24405(11) 0.0193(5) Uani 1 1 d . . .
O2 O 0.32228(12) 1.0639(3) 0.31733(12) 0.0231(5) Uani 1 1 d . . .
O3 O 0.04269(11) 0.0931(3) 0.22696(11) 0.0173(5) Uani 1 1 d . . .
O4 O -0.04694(11) -0.0872(3) 0.14912(12) 0.0204(5) Uani 1 1 d . . .
Cl1 Cl 0.23369(5) 0.65781(10) 0.10037(4) 0.02487(17) Uani 1 1 d . . .
Cl2 Cl 0.05757(4) 0.30208(10) 0.36796(4) 0.02459(17) Uani 1 1 d . . .
Pd1 Pd 0.172630(12) 0.71655(3) 0.202352(11) 0.01662(6) Uani 1 1 d . . .
Pd2 Pd 0.118268(11) 0.23502(2) 0.266698(13) 0.01575(5) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.354(5) . ?
C1 O2 1.372(4) . ?
C1 H1 0.93 . ?
C2 C3 1.465(5) . ?
C2 H2 0.93 . ?
C3 C4 1.416(4) . ?
C3 H3 0.93 . ?
C4 O2 1.380(4) . ?
C4 C5 1.453(4) . ?
C5 O1 1.303(4) . ?
C5 N1 1.338(4) . ?
C6 N3 1.341(4) . ?
C6 C7 1.383(5) . ?
C6 H6 0.93 . ?
C7 C8 1.379(5) . ?
C7 H7 0.93 . ?
C8 C9 1.378(5) . ?
C8 H8 0.93 . ?
C9 C10 1.385(5) . ?
C9 H9 0.93 . ?
C10 N3 1.366(4) . ?
C10 C11 1.482(4) . ?
C11 N2 1.304(4) . ?
C11 C12 1.485(4) . ?
C12 C13 1.385(5) . ?
C12 C17 1.401(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.93 . ?
C14 C15 1.396(5) . ?
C14 H14 0.93 . ?
C15 C16 1.375(5) . ?
C15 H15 0.93 . ?
C16 C17 1.398(5) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C18 O4 1.337(5) . ?
C18 C19 1.342(6) . ?
C18 H18 0.93 . ?
C19 C20 1.432(5) . ?
C19 H19 0.93 . ?
C20 C21 1.360(4) . ?
C20 H20 0.93 . ?
C21 O4 1.402(4) . ?
C21 C22 1.454(4) . ?
C22 O3 1.289(4) . ?
C22 N4 1.333(4) . ?
C23 N6 1.334(4) . ?
C23 C24 1.384(5) . ?
C23 H23 0.93 . ?
C24 C25 1.383(5) . ?
C24 H24 0.93 . ?
C25 C26 1.388(5) . ?
C25 H25 0.93 . ?
C26 C27 1.387(5) . ?
C26 H26 0.93 . ?
C27 N6 1.373(4) . ?
C27 C28 1.479(4) . ?
C28 N5 1.291(4) . ?
C28 C29 1.480(4) . ?
C29 C30 1.402(5) . ?
C29 C34 1.412(5) . ?
C30 C31 1.389(4) . ?
C30 H30 0.93 . ?
C31 C32 1.384(5) . ?
C31 H31 0.93 . ?
C32 C33 1.384(5) . ?
C32 H32 0.93 . ?
C33 C34 1.386(5) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
N1 N2 1.373(4) . ?
N2 Pd1 1.926(2) . ?
N3 Pd1 2.005(3) . ?
N4 N5 1.375(4) . ?
N5 Pd2 1.932(2) . ?
N6 Pd2 2.000(3) . ?
O1 Pd1 2.029(2) . ?
O3 Pd2 2.035(2) . ?
Cl1 Pd1 2.3023(8) . ?
Cl2 Pd2 2.3064(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 O2 110.6(3) . . ?
C2 C1 H1 124.7 . . ?
O2 C1 H1 124.7 . . ?
C1 C2 C3 108.9(3) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
C4 C3 C2 102.2(3) . . ?
C4 C3 H3 128.9 . . ?
C2 C3 H3 128.9 . . ?
O2 C4 C3 111.7(3) . . ?
O2 C4 C5 116.9(3) . . ?
C3 C4 C5 131.4(3) . . ?
O1 C5 N1 126.6(3) . . ?
O1 C5 C4 118.5(3) . . ?
N1 C5 C4 114.9(3) . . ?
N3 C6 C7 121.6(3) . . ?
N3 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N3 C10 C9 120.0(3) . . ?
N3 C10 C11 114.9(3) . . ?
C9 C10 C11 125.1(3) . . ?
N2 C11 C10 112.8(3) . . ?
N2 C11 C12 123.2(3) . . ?
C10 C11 C12 123.9(3) . . ?
C13 C12 C17 119.8(3) . . ?
C13 C12 C11 119.8(3) . . ?
C17 C12 C11 120.4(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
O4 C18 C19 111.9(3) . . ?
O4 C18 H18 124 . . ?
C19 C18 H18 124 . . ?
C18 C19 C20 106.7(3) . . ?
C18 C19 H19 126.6 . . ?
C20 C19 H19 126.6 . . ?
C21 C20 C19 105.8(3) . . ?
C21 C20 H20 127.1 . . ?
C19 C20 H20 127.1 . . ?
C20 C21 O4 109.6(3) . . ?
C20 C21 C22 131.9(3) . . ?
O4 C21 C22 118.5(3) . . ?
O3 C22 N4 126.8(3) . . ?
O3 C22 C21 118.3(3) . . ?
N4 C22 C21 114.8(3) . . ?
N6 C23 C24 122.0(3) . . ?
N6 C23 H23 119 . . ?
C24 C23 H23 119 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N6 C27 C26 119.7(3) . . ?
N6 C27 C28 115.0(3) . . ?
C26 C27 C28 125.3(3) . . ?
N5 C28 C27 112.2(3) . . ?
N5 C28 C29 123.7(3) . . ?
C27 C28 C29 124.1(3) . . ?
C30 C29 C34 119.5(3) . . ?
C30 C29 C28 119.6(3) . . ?
C34 C29 C28 120.9(3) . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C5 N1 N2 108.6(2) . . ?
C11 N2 N1 124.5(3) . . ?
C11 N2 Pd1 118.4(2) . . ?
N1 N2 Pd1 117.07(19) . . ?
C6 N3 C10 120.0(3) . . ?
C6 N3 Pd1 127.9(2) . . ?
C10 N3 Pd1 112.0(2) . . ?
C22 N4 N5 109.5(2) . . ?
C28 N5 N4 124.5(3) . . ?
C28 N5 Pd2 119.6(2) . . ?
N4 N5 Pd2 115.87(18) . . ?
C23 N6 C27 120.0(3) . . ?
C23 N6 Pd2 127.7(2) . . ?
C27 N6 Pd2 112.3(2) . . ?
C5 O1 Pd1 107.0(2) . . ?
C1 O2 C4 106.5(2) . . ?
C22 O3 Pd2 106.8(2) . . ?
C18 O4 C21 106.0(3) . . ?
N2 Pd1 N3 81.44(11) . . ?
N2 Pd1 O1 80.78(10) . . ?
N3 Pd1 O1 162.19(10) . . ?
N2 Pd1 Cl1 177.39(8) . . ?
N3 Pd1 Cl1 97.94(8) . . ?
O1 Pd1 Cl1 99.87(6) . . ?
N5 Pd2 N6 80.81(11) . . ?
N5 Pd2 O3 80.99(10) . . ?
N6 Pd2 O3 161.72(9) . . ?
N5 Pd2 Cl2 179.30(8) . . ?
N6 Pd2 Cl2 99.46(8) . . ?
O3 Pd2 Cl2 98.76(6) . . ?



# END of CIF
