# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CPD4CL2ABS
_database_code_depnum_ccdc_archive 'CCDC 1937943'
loop_
_audit_author_name
_audit_author_address
'Jose Antonio Campo'
;Complutense University, Faculty of Chemistry
Spain
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 Cl2 N3 O2 Pd'
_chemical_formula_weight         592.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   16.8177(9)
_cell_length_b                   11.9953(7)
_cell_length_c                   25.5307(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5150.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3803
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      20.17

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7246
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37372
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4543
_reflns_number_gt                2719
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0903P)²+16.0144P] 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         4543
_refine_ls_number_parameters     308
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.2398(4) 0.1638(6) 0.3179(3) 0.0452(17) Uani 1 1 d . . .
C4 C 0.2833(4) 0.0838(5) 0.2929(3) 0.0426(16) Uani 1 1 d . . .
H4 H 0.3385 0.0776 0.2924 0.051 Uiso 1 1 calc R . .
C5 C 0.2293(4) 0.0136(5) 0.2685(3) 0.0408(16) Uani 1 1 d . . .
C6 C 0.2344(4) -0.0845(5) 0.2352(2) 0.0390(15) Uani 1 1 d . . .
C7 C 0.3032(4) -0.1340(6) 0.2209(3) 0.0448(17) Uani 1 1 d . . .
H7 H 0.3513 -0.1046 0.2323 0.054 Uiso 1 1 calc R . .
C8 C 0.3027(4) -0.2305(6) 0.1886(3) 0.0439(17) Uani 1 1 d . . .
C9 C 0.3715(5) -0.2862(6) 0.1716(3) 0.057(2) Uani 1 1 d . . .
H9 H 0.4213 -0.2592 0.1811 0.069 Uiso 1 1 calc R . .
C10 C 0.3659(5) -0.3796(7) 0.1415(3) 0.064(2) Uani 1 1 d . . .
H10 H 0.4117 -0.4164 0.1307 0.077 Uiso 1 1 calc R . .
C11 C 0.2903(6) -0.4203(7) 0.1267(3) 0.064(2) Uani 1 1 d . . .
H11 H 0.2869 -0.4839 0.1060 0.077 Uiso 1 1 calc R . .
C12 C 0.2232(5) -0.3685(6) 0.1421(3) 0.055(2) Uani 1 1 d . . .
H12 H 0.1739 -0.3969 0.1323 0.066 Uiso 1 1 calc R . .
C13 C 0.2276(4) -0.2712(5) 0.1730(3) 0.0442(17) Uani 1 1 d . . .
C14 C 0.1588(4) -0.2148(5) 0.1892(3) 0.0416(16) Uani 1 1 d . . .
H14 H 0.1096 -0.2424 0.1788 0.050 Uiso 1 1 calc R . .
C15 C 0.2678(5) 0.2592(6) 0.3490(3) 0.0474(18) Uani 1 1 d . . .
C16 C 0.3495(5) 0.2751(6) 0.3541(3) 0.0539(19) Uani 1 1 d . . .
H16 H 0.3842 0.2273 0.3368 0.065 Uiso 1 1 calc R . .
C17 C 0.3804(5) 0.3616(6) 0.3848(3) 0.059(2) Uani 1 1 d . . .
C18 C 0.3296(5) 0.4333(7) 0.4089(3) 0.062(2) Uani 1 1 d . . .
H18 H 0.3495 0.4929 0.4281 0.075 Uiso 1 1 calc R . .
C19 C 0.2487(5) 0.4181(6) 0.4049(3) 0.059(2) Uani 1 1 d . . .
C20 C 0.2153(5) 0.3312(6) 0.3753(3) 0.058(2) Uani 1 1 d . . .
H20 H 0.1605 0.3217 0.3733 0.070 Uiso 1 1 calc R . .
C21 C 0.4938(5) 0.4539(7) 0.4198(4) 0.089(3) Uani 1 1 d D . .
H21A H 0.4659 0.4590 0.4530 0.107 Uiso 1 1 calc R . .
H21B H 0.4881 0.5244 0.4016 0.107 Uiso 1 1 calc R . .
C22 C 0.5809(5) 0.4290(8) 0.4291(4) 0.086(3) Uani 1 1 d D . .
H22A H 0.6057 0.4940 0.4448 0.104 Uiso 1 1 calc R . .
H22B H 0.6064 0.4160 0.3956 0.104 Uiso 1 1 calc R . .
C23 C 0.5958(5) 0.3293(8) 0.4642(4) 0.098(3) Uani 1 1 d D . .
H23A H 0.5732 0.2635 0.4478 0.118 Uiso 1 1 calc R . .
H23B H 0.5684 0.3407 0.4972 0.118 Uiso 1 1 calc R . .
C24 C 0.6833(5) 0.3080(12) 0.4753(5) 0.130(5) Uani 1 1 d D . .
H24A H 0.7101 0.2898 0.4432 0.196 Uiso 1 1 calc R . .
H24B H 0.6884 0.2471 0.4994 0.196 Uiso 1 1 calc R . .
H24C H 0.7067 0.3737 0.4902 0.196 Uiso 1 1 calc R . .
C25 C 0.1212(6) 0.4947(8) 0.4274(4) 0.089(3) Uani 1 1 d D . .
H25A H 0.0996 0.4264 0.4419 0.107 Uiso 1 1 calc R . .
H25B H 0.1047 0.5005 0.3911 0.107 Uiso 1 1 calc R . .
C26 C 0.0918(6) 0.5950(7) 0.4584(3) 0.083(3) Uani 1 1 d D . .
H26A H 0.1197 0.6612 0.4466 0.100 Uiso 1 1 calc R . .
H26B H 0.0356 0.6058 0.4516 0.100 Uiso 1 1 calc R . .
C27 C 0.1044(7) 0.5811(9) 0.5165(3) 0.102(3) Uani 1 1 d D . .
H27A H 0.1598 0.5636 0.5231 0.122 Uiso 1 1 calc R . .
H27B H 0.0725 0.5190 0.5289 0.122 Uiso 1 1 calc R . .
C28 C 0.0819(8) 0.6856(11) 0.5468(5) 0.147(6) Uani 1 1 d D . .
H28A H 0.1277 0.7328 0.5503 0.220 Uiso 1 1 calc R . .
H28B H 0.0629 0.6651 0.5809 0.220 Uiso 1 1 calc R . .
H28C H 0.0409 0.7249 0.5283 0.220 Uiso 1 1 calc R . .
Cl1 Cl -0.02828(13) 0.07876(19) 0.28030(11) 0.0830(8) Uani 1 1 d . . .
Cl2 Cl -0.02575(11) -0.12456(16) 0.19391(8) 0.0599(5) Uani 1 1 d . . .
N1 N 0.1553(4) 0.0500(5) 0.2787(2) 0.0469(14) Uani 1 1 d . . .
N2 N 0.1617(4) 0.1419(5) 0.3090(2) 0.0459(14) Uani 1 1 d . . .
H2 H 0.1112 0.1799 0.3202 0.08(3) Uiso 1 1 d R . .
N3 N 0.1608(3) -0.1238(4) 0.2187(2) 0.0402(13) Uani 1 1 d . . .
O1 O 0.4609(3) 0.3659(5) 0.3889(2) 0.0774(18) Uani 1 1 d . . .
O2 O 0.2048(4) 0.4945(6) 0.4310(3) 0.086(2) Uani 1 1 d . . .
Pd1 Pd 0.06614(3) -0.03212(4) 0.24417(2) 0.0423(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 N2 1.358(9) . ?
C3 C4 1.366(9) . ?
C3 C15 1.471(10) . ?
C4 C5 1.387(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.345(9) . ?
C5 C6 1.454(10) . ?
C6 C7 1.351(9) . ?
C6 N3 1.390(8) . ?
C7 C8 1.422(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(10) . ?
C8 C13 1.412(9) . ?
C9 C10 1.362(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.347(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.412(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(10) . ?
C14 N3 1.326(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(11) . ?
C15 C20 1.407(10) . ?
C16 C17 1.401(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(11) . ?
C17 O1 1.358(10) . ?
C18 C19 1.376(11) . ?
C18 H18 0.9300 . ?
C19 O2 1.354(9) . ?
C19 C20 1.403(10) . ?
C20 H20 0.9300 . ?
C21 O1 1.429(9) . ?
C21 C22 1.515(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.515(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.520(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O2 1.409(11) . ?
C25 C26 1.523(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.507(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.521(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 Pd1 2.268(2) . ?
Cl2 Pd1 2.2943(19) . ?
N1 N2 1.350(7) . ?
N1 Pd1 1.999(6) . ?
N2 H2 1.0053 . ?
N3 Pd1 2.041(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C3 C4 107.7(6) . . ?
N2 C3 C15 123.5(6) . . ?
C4 C3 C15 128.8(7) . . ?
C3 C4 C5 106.6(6) . . ?
C3 C4 H4 126.7 . . ?
C5 C4 H4 126.7 . . ?
N1 C5 C4 108.8(6) . . ?
N1 C5 C6 115.5(6) . . ?
C4 C5 C6 135.7(6) . . ?
C7 C6 N3 122.1(6) . . ?
C7 C6 C5 124.3(6) . . ?
N3 C6 C5 113.6(6) . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C13 119.1(6) . . ?
C9 C8 C7 124.2(7) . . ?
C13 C8 C7 116.7(6) . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.8(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.1(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C8 119.2(6) . . ?
C14 C13 C12 121.4(7) . . ?
C8 C13 C12 119.4(7) . . ?
N3 C14 C13 123.0(6) . . ?
N3 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C20 119.4(7) . . ?
C16 C15 C3 118.2(7) . . ?
C20 C15 C3 122.3(7) . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 O1 124.6(7) . . ?
C18 C17 C16 119.2(8) . . ?
O1 C17 C16 116.2(7) . . ?
C17 C18 C19 120.3(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O2 C19 C18 114.4(7) . . ?
O2 C19 C20 123.4(8) . . ?
C18 C19 C20 122.3(7) . . ?
C15 C20 C19 117.5(7) . . ?
C15 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
O1 C21 C22 108.4(7) . . ?
O1 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O1 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 C23 114.1(8) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 113.7(10) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 106.9(8) . . ?
O2 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O2 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C27 C26 C25 112.2(8) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 111.9(8) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 N1 N2 107.6(6) . . ?
C5 N1 Pd1 116.6(4) . . ?
N2 N1 Pd1 135.6(5) . . ?
N1 N2 C3 109.4(6) . . ?
N1 N2 H2 117.7 . . ?
C3 N2 H2 132.9 . . ?
C14 N3 C6 118.3(6) . . ?
C14 N3 Pd1 127.2(5) . . ?
C6 N3 Pd1 114.5(4) . . ?
C17 O1 C21 117.1(6) . . ?
C19 O2 C25 120.8(6) . . ?
N1 Pd1 N3 79.7(2) . . ?
N1 Pd1 Cl1 93.24(18) . . ?
N3 Pd1 Cl1 172.66(17) . . ?
N1 Pd1 Cl2 171.93(18) . . ?
N3 Pd1 Cl2 94.98(16) . . ?
Cl1 Pd1 Cl2 92.25(8) . . ?

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
N2 C3 C4 C5 0.4(8) . . . . ?
C15 C3 C4 C5 -179.1(7) . . . . ?
C3 C4 C5 N1 -0.4(8) . . . . ?
C3 C4 C5 C6 178.4(7) . . . . ?
N1 C5 C6 C7 -179.4(6) . . . . ?
C4 C5 C6 C7 1.9(13) . . . . ?
N1 C5 C6 N3 0.9(8) . . . . ?
C4 C5 C6 N3 -177.8(7) . . . . ?
N3 C6 C7 C8 -0.9(10) . . . . ?
C5 C6 C7 C8 179.4(6) . . . . ?
C6 C7 C8 C9 179.5(7) . . . . ?
C6 C7 C8 C13 -0.5(10) . . . . ?
C13 C8 C9 C10 -1.3(10) . . . . ?
C7 C8 C9 C10 178.8(7) . . . . ?
C8 C9 C10 C11 0.5(12) . . . . ?
C9 C10 C11 C12 -0.3(12) . . . . ?
C10 C11 C12 C13 0.7(12) . . . . ?
C9 C8 C13 C14 -179.1(6) . . . . ?
C7 C8 C13 C14 0.9(9) . . . . ?
C9 C8 C13 C12 1.7(10) . . . . ?
C7 C8 C13 C12 -178.3(6) . . . . ?
C11 C12 C13 C14 179.4(7) . . . . ?
C11 C12 C13 C8 -1.5(11) . . . . ?
C8 C13 C14 N3 0.2(10) . . . . ?
C12 C13 C14 N3 179.3(6) . . . . ?
N2 C3 C15 C16 -178.0(6) . . . . ?
C4 C3 C15 C16 1.3(11) . . . . ?
N2 C3 C15 C20 4.8(11) . . . . ?
C4 C3 C15 C20 -175.8(7) . . . . ?
C20 C15 C16 C17 -0.2(11) . . . . ?
C3 C15 C16 C17 -177.4(7) . . . . ?
C15 C16 C17 C18 -1.9(12) . . . . ?
C15 C16 C17 O1 177.0(7) . . . . ?
O1 C17 C18 C19 -176.1(8) . . . . ?
C16 C17 C18 C19 2.8(12) . . . . ?
C17 C18 C19 O2 179.4(7) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C16 C15 C20 C19 1.4(11) . . . . ?
C3 C15 C20 C19 178.5(7) . . . . ?
O2 C19 C20 C15 178.4(7) . . . . ?
C18 C19 C20 C15 -0.6(12) . . . . ?
O1 C21 C22 C23 -68.2(11) . . . . ?
C21 C22 C23 C24 -177.5(9) . . . . ?
O2 C25 C26 C27 -69.2(12) . . . . ?
C25 C26 C27 C28 174.8(10) . . . . ?
C4 C5 N1 N2 0.3(7) . . . . ?
C6 C5 N1 N2 -178.8(5) . . . . ?
C4 C5 N1 Pd1 176.4(4) . . . . ?
C6 C5 N1 Pd1 -2.6(8) . . . . ?
C5 N1 N2 C3 0.0(7) . . . . ?
Pd1 N1 N2 C3 -175.1(5) . . . . ?
C4 C3 N2 N1 -0.2(8) . . . . ?
C15 C3 N2 N1 179.3(6) . . . . ?
C13 C14 N3 C6 -1.6(9) . . . . ?
C13 C14 N3 Pd1 179.0(5) . . . . ?
C7 C6 N3 C14 2.0(9) . . . . ?
C5 C6 N3 C14 -178.3(6) . . . . ?
C7 C6 N3 Pd1 -178.5(5) . . . . ?
C5 C6 N3 Pd1 1.2(7) . . . . ?
C18 C17 O1 C21 -1.5(12) . . . . ?
C16 C17 O1 C21 179.6(8) . . . . ?
C22 C21 O1 C17 167.6(8) . . . . ?
C18 C19 O2 C25 175.3(9) . . . . ?
C20 C19 O2 C25 -3.8(13) . . . . ?
C26 C25 O2 C19 -176.4(8) . . . . ?
C5 N1 Pd1 N3 2.5(5) . . . . ?
N2 N1 Pd1 N3 177.3(7) . . . . ?
C5 N1 Pd1 Cl1 -179.5(5) . . . . ?
N2 N1 Pd1 Cl1 -4.7(6) . . . . ?
C5 N1 Pd1 Cl2 -46.7(15) . . . . ?
N2 N1 Pd1 Cl2 128.1(11) . . . . ?
C14 N3 Pd1 N1 177.5(6) . . . . ?
C6 N3 Pd1 N1 -2.0(4) . . . . ?
C14 N3 Pd1 Cl1 161.2(10) . . . . ?
C6 N3 Pd1 Cl1 -18.3(16) . . . . ?
C14 N3 Pd1 Cl2 -8.6(5) . . . . ?
C6 N3 Pd1 Cl2 171.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_35pd6br2
_database_code_depnum_ccdc_archive 'CCDC 1937944'
loop_
_audit_author_name
_audit_author_address
'Jose Antonio Campo'
;Complutense University, Faculty of Chemistry
Spain
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 Br2 N4 O2 Pd'
_chemical_formula_weight         728.84

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'
Br Br -0.2901 2.4595 '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   'C 1 2/c 1'

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

_cell_length_a                   14.5067(15)
_cell_length_b                   21.4211(18)
_cell_length_c                   20.0413(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.027(10)
_cell_angle_gamma                90.00
_cell_volume                     6223.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3056
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      24.4190

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.4200
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.1200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'Fri May 23 12:02:40 2014' 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3317
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23837
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5483
_reflns_number_gt                3667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
'Fri May 23 12:02:40 2014' 
;
_computing_cell_refinement       
; 
'Fri May 23 12:02:40 2014' 
;
_computing_data_reduction        
; 
'Fri May 23 12:02:40 2014' 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0621P)²+25.3700P] 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         5483
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.40651(6) 0.42604(3) 0.49114(3) 0.0694(2) Uani 1 1 d . . .
Br2 Br 0.38440(6) 0.30729(3) 0.37393(4) 0.0741(3) Uani 1 1 d . . .
C3 C 0.3938(4) 0.6140(3) 0.3651(3) 0.0491(15) Uani 1 1 d . . .
C4 C 0.3854(4) 0.5975(3) 0.2994(3) 0.0531(16) Uani 1 1 d . . .
H4 H 0.3783 0.6242 0.2630 0.064 Uiso 1 1 calc R . .
C5 C 0.3894(4) 0.5330(3) 0.2978(3) 0.0512(15) Uani 1 1 d . . .
C6 C 0.3814(4) 0.4857(3) 0.2452(3) 0.0481(14) Uani 1 1 d . . .
C7 C 0.3704(5) 0.4986(3) 0.1781(3) 0.0599(17) Uani 1 1 d . . .
H7 H 0.3677 0.5399 0.1638 0.072 Uiso 1 1 calc R . .
C8 C 0.3635(5) 0.4518(3) 0.1326(3) 0.0676(19) Uani 1 1 d . . .
H8 H 0.3550 0.4603 0.0873 0.081 Uiso 1 1 calc R . .
C9 C 0.3696(5) 0.3900(3) 0.1561(3) 0.0633(18) Uani 1 1 d . . .
H9 H 0.3669 0.3567 0.1263 0.076 Uiso 1 1 calc R . .
C10 C 0.3796(5) 0.3795(3) 0.2237(3) 0.0592(17) Uani 1 1 d . . .
H10 H 0.3819 0.3386 0.2393 0.071 Uiso 1 1 calc R . .
C11 C 0.3886(4) 0.6754(3) 0.3973(3) 0.0499(15) Uani 1 1 d . . .
C16 C 0.3855(5) 0.6814(3) 0.4658(3) 0.0559(16) Uani 1 1 d . . .
H16 H 0.3886 0.6461 0.4927 0.067 Uiso 1 1 calc R . .
C15 C 0.3776(4) 0.7406(3) 0.4947(3) 0.0504(15) Uani 1 1 d . . .
C14 C 0.3702(4) 0.7927(3) 0.4543(3) 0.0563(16) Uani 1 1 d . . .
H14 H 0.3632 0.8320 0.4732 0.068 Uiso 1 1 calc R . .
C13 C 0.3733(4) 0.7865(3) 0.3857(3) 0.0559(16) Uani 1 1 d . . .
C12 C 0.3825(4) 0.7286(3) 0.3567(3) 0.0497(15) Uani 1 1 d . . .
H12 H 0.3846 0.7249 0.3106 0.060 Uiso 1 1 calc R . .
C17 C 0.3678(5) 0.8375(3) 0.2796(3) 0.0584(17) Uani 1 1 d . . .
H17A H 0.3140 0.8147 0.2630 0.070 Uiso 1 1 calc R . .
H17B H 0.4225 0.8156 0.2659 0.070 Uiso 1 1 calc R . .
C18 C 0.3668(5) 0.9031(3) 0.2520(3) 0.0603(17) Uani 1 1 d . . .
H18A H 0.4198 0.9259 0.2702 0.072 Uiso 1 1 calc R . .
H18B H 0.3115 0.9244 0.2655 0.072 Uiso 1 1 calc R . .
C19 C 0.3694(5) 0.9026(3) 0.1765(3) 0.0636(18) Uani 1 1 d . . .
H19A H 0.4249 0.8811 0.1637 0.076 Uiso 1 1 calc R . .
H19B H 0.3171 0.8788 0.1590 0.076 Uiso 1 1 calc R . .
C20 C 0.3675(5) 0.9664(3) 0.1441(3) 0.0687(19) Uani 1 1 d . . .
H20A H 0.3119 0.9879 0.1565 0.082 Uiso 1 1 calc R . .
H20B H 0.4198 0.9903 0.1615 0.082 Uiso 1 1 calc R . .
C21 C 0.3705(7) 0.9649(4) 0.0691(4) 0.090(3) Uani 1 1 d . . .
H21A H 0.3206 0.9388 0.0515 0.107 Uiso 1 1 calc R . .
H21B H 0.4282 0.9462 0.0563 0.107 Uiso 1 1 calc R . .
C22 C 0.3618(8) 1.0299(4) 0.0381(4) 0.125(4) Uani 1 1 d . . .
H22A H 0.3032 1.0475 0.0483 0.187 Uiso 1 1 calc R . .
H22B H 0.3666 1.0268 -0.0094 0.187 Uiso 1 1 calc R . .
H22C H 0.4104 1.0561 0.0560 0.187 Uiso 1 1 calc R . .
C23 C 0.3729(5) 0.8005(3) 0.5949(3) 0.0592(17) Uani 1 1 d . . .
H23A H 0.3188 0.8241 0.5803 0.071 Uiso 1 1 calc R . .
H23B H 0.4272 0.8241 0.5834 0.071 Uiso 1 1 calc R . .
C24 C 0.3724(5) 0.7909(3) 0.6690(3) 0.0558(16) Uani 1 1 d . . .
H24A H 0.4278 0.7687 0.6836 0.067 Uiso 1 1 calc R . .
H24B H 0.3196 0.7657 0.6801 0.067 Uiso 1 1 calc R . .
C25 C 0.3681(5) 0.8537(3) 0.7056(3) 0.0594(17) Uani 1 1 d . . .
H25A H 0.4225 0.8778 0.6957 0.071 Uiso 1 1 calc R . .
H25B H 0.3147 0.8767 0.6884 0.071 Uiso 1 1 calc R . .
C26 C 0.3624(5) 0.8482(3) 0.7798(3) 0.071(2) Uani 1 1 d . . .
H26A H 0.4147 0.8241 0.7967 0.085 Uiso 1 1 calc R . .
H26B H 0.3069 0.8251 0.7897 0.085 Uiso 1 1 calc R . .
C27 C 0.3609(7) 0.9096(4) 0.8163(4) 0.096(3) Uani 1 1 d . . .
H27A H 0.3104 0.9346 0.7980 0.115 Uiso 1 1 calc R . .
H27B H 0.4178 0.9318 0.8085 0.115 Uiso 1 1 calc R . .
C28 C 0.3502(9) 0.9033(5) 0.8906(5) 0.136(4) Uani 1 1 d . . .
H28A H 0.2893 0.9161 0.9019 0.204 Uiso 1 1 calc R . .
H28B H 0.3950 0.9291 0.9137 0.204 Uiso 1 1 calc R . .
H28C H 0.3596 0.8605 0.9035 0.204 Uiso 1 1 calc R . .
N1 N 0.4012(3) 0.5114(2) 0.3603(2) 0.0489(12) Uani 1 1 d . . .
N2 N 0.4037(4) 0.5609(2) 0.4003(3) 0.0545(13) Uani 1 1 d . . .
H2 H 0.4187 0.5519 0.4454 0.065 Uiso 1 1 d R . .
N3 N 0.3862(3) 0.4263(2) 0.2677(2) 0.0470(12) Uani 1 1 d . . .
O1 O 0.3675(4) 0.8417(2) 0.3508(2) 0.0684(13) Uani 1 1 d . . .
O2 O 0.3731(3) 0.74185(18) 0.5622(2) 0.0632(12) Uani 1 1 d . . .
Pd1 Pd 0.39647(3) 0.41872(2) 0.37123(2) 0.04965(18) Uani 1 1 d . . .
C29 C 0.8736(6) 0.2204(5) 0.1198(5) 0.087(2) Uani 1 1 d . . .
N4 N 0.8789(7) 0.1975(5) 0.1689(5) 0.144(4) Uani 1 1 d . . .
C30 C 0.8687(7) 0.2526(5) 0.0571(4) 0.104(3) Uani 1 1 d . . .
H30A H 0.8167 0.2803 0.0560 0.156 Uiso 1 1 calc R . .
H30B H 0.8619 0.2228 0.0215 0.156 Uiso 1 1 calc R . .
H30C H 0.9242 0.2762 0.0519 0.156 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Pd1 2.4076(8) . ?
Br2 Pd1 2.3942(8) . ?
C3 N2 1.344(8) . ?
C3 C4 1.365(8) . ?
C3 C11 1.468(8) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.341(7) . ?
C5 C6 1.464(8) . ?
C6 N3 1.351(7) . ?
C6 C7 1.376(8) . ?
C7 C8 1.356(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(9) . ?
C9 H9 0.9300 . ?
C10 N3 1.336(7) . ?
C10 H10 0.9300 . ?
C11 C16 1.381(9) . ?
C11 C12 1.401(8) . ?
C16 C15 1.401(8) . ?
C16 H16 0.9300 . ?
C15 O2 1.357(7) . ?
C15 C14 1.382(8) . ?
C14 C13 1.385(9) . ?
C14 H14 0.9300 . ?
C13 O1 1.373(7) . ?
C13 C12 1.378(9) . ?
C12 H12 0.9300 . ?
C17 O1 1.429(7) . ?
C17 C18 1.511(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.515(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.513(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.505(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.527(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O2 1.417(7) . ?
C23 C24 1.500(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.534(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.496(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.507(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.508(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N1 N2 1.329(6) . ?
N1 Pd1 1.998(5) . ?
N2 H2 0.9419 . ?
N3 Pd1 2.082(5) . ?
C29 N4 1.098(11) . ?
C29 C30 1.434(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
N2 C3 C4 106.9(5) . . ?
N2 C3 C11 122.2(5) . . ?
C4 C3 C11 130.8(6) . . ?
C3 C4 C5 106.2(5) . . ?
C3 C4 H4 126.9 . . ?
C5 C4 H4 126.9 . . ?
N1 C5 C4 109.2(5) . . ?
N1 C5 C6 116.0(5) . . ?
C4 C5 C6 134.8(6) . . ?
N3 C6 C7 121.2(6) . . ?
N3 C6 C5 114.2(5) . . ?
C7 C6 C5 124.6(6) . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.0(6) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N3 C10 C9 121.9(6) . . ?
N3 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C16 C11 C12 119.9(6) . . ?
C16 C11 C3 121.6(6) . . ?
C12 C11 C3 118.5(5) . . ?
C11 C16 C15 120.1(6) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O2 C15 C14 124.3(5) . . ?
O2 C15 C16 116.0(5) . . ?
C14 C15 C16 119.7(6) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O1 C13 C12 124.4(6) . . ?
O1 C13 C14 114.8(6) . . ?
C12 C13 C14 120.8(6) . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O1 C17 C18 107.9(5) . . ?
O1 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 C19 111.1(5) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 115.0(6) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 114.2(6) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 112.4(7) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C24 109.6(5) . . ?
O2 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O2 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C25 110.8(5) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 114.2(5) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 114.6(6) . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 113.9(8) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 N1 C5 106.7(5) . . ?
N2 N1 Pd1 136.6(4) . . ?
C5 N1 Pd1 116.2(4) . . ?
N1 N2 C3 111.0(5) . . ?
N1 N2 H2 114.5 . . ?
C3 N2 H2 134.0 . . ?
C10 N3 C6 119.1(5) . . ?
C10 N3 Pd1 126.8(4) . . ?
C6 N3 Pd1 114.0(4) . . ?
C13 O1 C17 116.8(5) . . ?
C15 O2 C23 118.6(5) . . ?
N1 Pd1 N3 79.33(19) . . ?
N1 Pd1 Br2 174.61(14) . . ?
N3 Pd1 Br2 95.59(13) . . ?
N1 Pd1 Br1 92.50(14) . . ?
N3 Pd1 Br1 171.77(13) . . ?
Br2 Pd1 Br1 92.54(3) . . ?
N4 C29 C30 177.5(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
N2 C3 C4 C5 0.8(7) . . . . ?
C11 C3 C4 C5 -175.7(6) . . . . ?
C3 C4 C5 N1 -0.9(7) . . . . ?
C3 C4 C5 C6 177.2(7) . . . . ?
N1 C5 C6 N3 0.6(8) . . . . ?
C4 C5 C6 N3 -177.3(7) . . . . ?
N1 C5 C6 C7 -179.0(6) . . . . ?
C4 C5 C6 C7 3.1(11) . . . . ?
N3 C6 C7 C8 0.4(10) . . . . ?
C5 C6 C7 C8 -179.9(6) . . . . ?
C6 C7 C8 C9 -1.2(11) . . . . ?
C7 C8 C9 C10 1.8(11) . . . . ?
C8 C9 C10 N3 -1.8(10) . . . . ?
N2 C3 C11 C16 -5.9(10) . . . . ?
C4 C3 C11 C16 170.3(7) . . . . ?
N2 C3 C11 C12 177.1(6) . . . . ?
C4 C3 C11 C12 -6.7(10) . . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
C3 C11 C16 C15 -177.9(6) . . . . ?
C11 C16 C15 O2 178.7(6) . . . . ?
C11 C16 C15 C14 1.9(10) . . . . ?
O2 C15 C14 C13 -178.4(6) . . . . ?
C16 C15 C14 C13 -1.9(10) . . . . ?
C15 C14 C13 O1 -178.5(6) . . . . ?
C15 C14 C13 C12 0.9(10) . . . . ?
O1 C13 C12 C11 179.4(6) . . . . ?
C14 C13 C12 C11 0.0(10) . . . . ?
C16 C11 C12 C13 0.0(9) . . . . ?
C3 C11 C12 C13 177.1(6) . . . . ?
O1 C17 C18 C19 178.6(6) . . . . ?
C17 C18 C19 C20 179.3(6) . . . . ?
C18 C19 C20 C21 179.8(7) . . . . ?
C19 C20 C21 C22 176.1(8) . . . . ?
O2 C23 C24 C25 -177.6(5) . . . . ?
C23 C24 C25 C26 176.9(6) . . . . ?
C24 C25 C26 C27 178.3(6) . . . . ?
C25 C26 C27 C28 177.1(8) . . . . ?
C4 C5 N1 N2 0.5(7) . . . . ?
C6 C5 N1 N2 -177.9(5) . . . . ?
C4 C5 N1 Pd1 174.1(4) . . . . ?
C6 C5 N1 Pd1 -4.3(7) . . . . ?
C5 N1 N2 C3 0.0(7) . . . . ?
Pd1 N1 N2 C3 -171.6(4) . . . . ?
C4 C3 N2 N1 -0.5(7) . . . . ?
C11 C3 N2 N1 176.4(5) . . . . ?
C9 C10 N3 C6 1.1(9) . . . . ?
C9 C10 N3 Pd1 177.4(5) . . . . ?
C7 C6 N3 C10 -0.4(9) . . . . ?
C5 C6 N3 C10 180.0(5) . . . . ?
C7 C6 N3 Pd1 -177.2(5) . . . . ?
C5 C6 N3 Pd1 3.2(6) . . . . ?
C12 C13 O1 C17 2.3(9) . . . . ?
C14 C13 O1 C17 -178.3(6) . . . . ?
C18 C17 O1 C13 -176.6(5) . . . . ?
C14 C15 O2 C23 -8.6(10) . . . . ?
C16 C15 O2 C23 174.8(6) . . . . ?
C24 C23 O2 C15 -177.2(5) . . . . ?
N2 N1 Pd1 N3 175.6(6) . . . . ?
C5 N1 Pd1 N3 4.6(4) . . . . ?
N2 N1 Pd1 Br2 155.7(12) . . . . ?
C5 N1 Pd1 Br2 -15.3(19) . . . . ?
N2 N1 Pd1 Br1 -3.4(6) . . . . ?
C5 N1 Pd1 Br1 -174.4(4) . . . . ?
C10 N3 Pd1 N1 179.3(5) . . . . ?
C6 N3 Pd1 N1 -4.2(4) . . . . ?
C10 N3 Pd1 Br2 -2.6(5) . . . . ?
C6 N3 Pd1 Br2 174.0(4) . . . . ?
C10 N3 Pd1 Br1 -173.8(7) . . . . ?
C6 N3 Pd1 Br1 2.7(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Br1 0.94 2.84 3.460(5) 124.7 5_666

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.080
