# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_DPPQ-PdBr
_database_code_depnum_ccdc_archive 'CCDC 1053523'
_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 Br2 N O8 P Pd'
_chemical_formula_sum            'C33 H28 Br2 N O8 P Pd'
_chemical_formula_weight         863.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   13.9247(2)
_cell_length_b                   13.3155(2)
_cell_length_c                   18.1663(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4251(8)
_cell_angle_gamma                90.00
_cell_volume                     3347.14(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    39432
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_process_details   
'SORTAV(R.H.Blessing, Acta CRyst., 1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans 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            39432
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         30.01
_reflns_number_total             9725
_reflns_number_gt                7048
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'

_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)+(0.0315P)²+4.5560P] 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         9725
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.656409(16) 0.233212(18) -0.045421(12) 0.03470(7) Uani 1 1 d . . .
Br1 Br 0.64650(3) 0.37388(3) 0.04452(2) 0.06337(13) Uani 1 1 d . . .
N1 N 0.53015(19) 0.2795(2) -0.11518(14) 0.0395(6) Uani 1 1 d . . .
C1 C 0.4854(3) 0.3652(3) -0.1077(2) 0.0507(8) Uani 1 1 d . . .
H1 H 0.5107 0.4090 -0.0706 0.061 Uiso 1 1 calc R . .
C2 C 0.4013(3) 0.3942(3) -0.1531(2) 0.0632(11) Uani 1 1 d . . .
H2 H 0.3724 0.4557 -0.1455 0.076 Uiso 1 1 calc R . .
C3 C 0.3629(3) 0.3326(3) -0.2075(2) 0.0542(9) Uani 1 1 d . . .
H3 H 0.3075 0.3514 -0.2378 0.065 Uiso 1 1 calc R . .
C4 C 0.4075(2) 0.2391(3) -0.21805(17) 0.0413(7) Uani 1 1 d . . .
C5 C 0.4926(2) 0.2152(2) -0.17091(16) 0.0352(6) Uani 1 1 d . . .
C6 C 0.5421(2) 0.1254(2) -0.18245(17) 0.0377(6) Uani 1 1 d . . .
C7 C 0.5082(3) 0.0623(3) -0.23982(18) 0.0451(7) Uani 1 1 d . . .
H7 H 0.5416 0.0036 -0.2479 0.054 Uiso 1 1 calc R . .
C8 C 0.4238(3) 0.0861(3) -0.28589(19) 0.0497(8) Uani 1 1 d . . .
H8 H 0.4015 0.0430 -0.3243 0.060 Uiso 1 1 calc R . .
C9 C 0.3745(2) 0.1715(3) -0.27494(18) 0.0444(8) Uani 1 1 d . . .
H9 H 0.3179 0.1857 -0.3054 0.053 Uiso 1 1 calc R . .
P1 P 0.65581(6) 0.10409(6) -0.12425(4) 0.03445(17) Uani 1 1 d . . .
C10 C 0.7425(2) 0.1034(3) -0.19208(17) 0.0391(7) Uani 1 1 d . . .
C11 C 0.7738(3) 0.1954(3) -0.21554(19) 0.0476(8) Uani 1 1 d . . .
H11 H 0.7560 0.2542 -0.1930 0.057 Uiso 1 1 calc R . .
C12 C 0.8320(3) 0.1999(4) -0.2728(2) 0.0603(10) Uani 1 1 d . . .
H12 H 0.8520 0.2618 -0.2892 0.072 Uiso 1 1 calc R . .
C13 C 0.8600(3) 0.1133(4) -0.3051(2) 0.0680(12) Uani 1 1 d . . .
H13 H 0.8997 0.1166 -0.3429 0.082 Uiso 1 1 calc R . .
C14 C 0.8298(3) 0.0221(4) -0.2821(2) 0.0660(11) Uani 1 1 d . . .
H14 H 0.8494 -0.0363 -0.3041 0.079 Uiso 1 1 calc R . .
C15 C 0.7702(3) 0.0162(3) -0.2260(2) 0.0539(9) Uani 1 1 d . . .
H15 H 0.7487 -0.0460 -0.2112 0.065 Uiso 1 1 calc R . .
C16 C 0.6498(2) -0.0232(2) -0.08931(17) 0.0397(7) Uani 1 1 d . . .
C17 C 0.7337(3) -0.0747(3) -0.0641(2) 0.0489(8) Uani 1 1 d . . .
H17 H 0.7936 -0.0450 -0.0672 0.059 Uiso 1 1 calc R . .
C18 C 0.7289(4) -0.1696(3) -0.0345(2) 0.0641(11) Uani 1 1 d . . .
H18 H 0.7856 -0.2033 -0.0175 0.077 Uiso 1 1 calc R . .
C19 C 0.6414(4) -0.2148(3) -0.0298(2) 0.0695(12) Uani 1 1 d . . .
H19 H 0.6387 -0.2795 -0.0107 0.083 Uiso 1 1 calc R . .
C20 C 0.5582(4) -0.1643(4) -0.0534(3) 0.0717(12) Uani 1 1 d . . .
H20 H 0.4988 -0.1945 -0.0496 0.086 Uiso 1 1 calc R . .
C21 C 0.5614(3) -0.0686(3) -0.0829(2) 0.0545(9) Uani 1 1 d . . .
H21 H 0.5042 -0.0348 -0.0984 0.065 Uiso 1 1 calc R . .
C22 C 0.7711(2) 0.1851(2) 0.02222(15) 0.0349(6) Uani 1 1 d . . .
C23 C 0.8639(2) 0.2099(2) 0.01926(16) 0.0344(6) Uani 1 1 d . . .
C24 C 0.8995(2) 0.2659(2) -0.04327(17) 0.0364(6) Uani 1 1 d . . .
C25 C 0.9617(2) 0.2256(2) -0.08547(17) 0.0393(7) Uani 1 1 d . . .
C26 C 0.7415(2) 0.1258(3) 0.08554(17) 0.0425(7) Uani 1 1 d . . .
O1 O 0.7117(2) 0.1595(2) 0.13966(14) 0.0598(7) Uani 1 1 d . . .
O2 O 0.7495(2) 0.0275(2) 0.07332(14) 0.0644(8) Uani 1 1 d . . .
C27 C 0.7314(4) -0.0383(4) 0.1337(2) 0.0829(15) Uani 1 1 d . . .
H27A H 0.7840 -0.0336 0.1725 0.124 Uiso 1 1 calc R . .
H27B H 0.7256 -0.1062 0.1162 0.124 Uiso 1 1 calc R . .
H27C H 0.6725 -0.0185 0.1525 0.124 Uiso 1 1 calc R . .
C28 C 0.8595(3) 0.3695(3) -0.0582(2) 0.0478(8) Uani 1 1 d . . .
O3 O 0.7954(3) 0.3881(2) -0.10562(19) 0.0871(11) Uani 1 1 d . . .
O4 O 0.8961(2) 0.43402(19) -0.00808(17) 0.0617(7) Uani 1 1 d . . .
C29 C 0.8602(4) 0.5357(3) -0.0160(4) 0.0945(18) Uani 1 1 d . . .
H29A H 0.8651 0.5588 -0.0655 0.142 Uiso 1 1 calc R . .
H29B H 0.8979 0.5785 0.0186 0.142 Uiso 1 1 calc R . .
H29C H 0.7938 0.5375 -0.0064 0.142 Uiso 1 1 calc R . .
C30 C 0.9377(2) 0.1850(3) 0.08290(17) 0.0404(7) Uani 1 1 d . . .
O5 O 0.92615(19) 0.1254(2) 0.13085(14) 0.0551(6) Uani 1 1 d . . .
O6 O 1.01787(17) 0.2401(2) 0.08283(13) 0.0504(6) Uani 1 1 d . . .
C31 C 1.0882(3) 0.2266(4) 0.1464(2) 0.0700(12) Uani 1 1 d . . .
H31A H 1.0595 0.2429 0.1906 0.105 Uiso 1 1 calc R . .
H31B H 1.1424 0.2699 0.1423 0.105 Uiso 1 1 calc R . .
H31C H 1.1094 0.1580 0.1488 0.105 Uiso 1 1 calc R . .
Br2 Br 1.00244(3) 0.09093(3) -0.07205(2) 0.05343(11) Uani 1 1 d . . .
C32 C 1.0043(3) 0.2813(3) -0.1453(2) 0.0531(9) Uani 1 1 d . . .
O7 O 0.9930(3) 0.3705(3) -0.1532(2) 0.0976(13) Uani 1 1 d . . .
O8 O 1.0505(2) 0.2241(2) -0.18739(17) 0.0716(9) Uani 1 1 d . . .
C33 C 1.0913(4) 0.2721(5) -0.2484(3) 0.0949(19) Uani 1 1 d . . .
H33A H 1.0410 0.3054 -0.2797 0.142 Uiso 1 1 calc R . .
H33B H 1.1212 0.2224 -0.2766 0.142 Uiso 1 1 calc R . .
H33C H 1.1389 0.3205 -0.2293 0.142 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 C22 2.008(3) . ?
Pd1 N1 2.139(3) . ?
Pd1 P1 2.2370(8) . ?
Pd1 Br1 2.4995(4) . ?
N1 C1 1.315(4) . ?
N1 C5 1.383(4) . ?
C1 C2 1.408(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.409(5) . ?
C4 C5 1.418(4) . ?
C5 C6 1.408(4) . ?
C6 C7 1.380(4) . ?
C6 P1 1.825(3) . ?
C7 C8 1.400(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
P1 C16 1.816(3) . ?
P1 C10 1.819(3) . ?
C10 C11 1.384(5) . ?
C10 C15 1.389(5) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.388(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.339(4) . ?
C22 C26 1.492(4) . ?
C23 C24 1.489(4) . ?
C23 C30 1.496(4) . ?
C24 C25 1.332(5) . ?
C24 C28 1.501(5) . ?
C25 C32 1.491(4) . ?
C25 Br2 1.888(3) . ?
C26 O1 1.196(4) . ?
C26 O2 1.334(4) . ?
O2 C27 1.448(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O3 1.196(4) . ?
C28 O4 1.312(4) . ?
O4 C29 1.445(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O5 1.202(4) . ?
C30 O6 1.336(4) . ?
O6 C31 1.439(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O7 1.205(5) . ?
C32 O8 1.300(5) . ?
O8 C33 1.450(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C22 Pd1 N1 177.35(11) . . ?
C22 Pd1 P1 95.31(9) . . ?
N1 Pd1 P1 84.15(7) . . ?
C22 Pd1 Br1 86.40(8) . . ?
N1 Pd1 Br1 94.00(7) . . ?
P1 Pd1 Br1 176.28(3) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Pd1 123.8(2) . . ?
C5 N1 Pd1 118.3(2) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C9 C4 C3 123.4(3) . . ?
C9 C4 C5 118.8(3) . . ?
C3 C4 C5 117.8(3) . . ?
N1 C5 C6 118.9(3) . . ?
N1 C5 C4 121.7(3) . . ?
C6 C5 C4 119.4(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 P1 123.0(3) . . ?
C5 C6 P1 117.0(2) . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C16 P1 C10 107.00(15) . . ?
C16 P1 C6 106.05(15) . . ?
C10 P1 C6 101.95(14) . . ?
C16 P1 Pd1 119.40(10) . . ?
C10 P1 Pd1 118.84(11) . . ?
C6 P1 Pd1 101.08(10) . . ?
C11 C10 C15 119.4(3) . . ?
C11 C10 P1 117.4(2) . . ?
C15 C10 P1 122.9(3) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C21 C16 C17 118.7(3) . . ?
C21 C16 P1 120.8(3) . . ?
C17 C16 P1 120.4(3) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C26 120.8(3) . . ?
C23 C22 Pd1 127.0(2) . . ?
C26 C22 Pd1 111.8(2) . . ?
C22 C23 C24 124.0(3) . . ?
C22 C23 C30 119.8(3) . . ?
C24 C23 C30 116.2(3) . . ?
C25 C24 C23 122.1(3) . . ?
C25 C24 C28 121.2(3) . . ?
C23 C24 C28 116.7(3) . . ?
C24 C25 C32 123.8(3) . . ?
C24 C25 Br2 120.9(2) . . ?
C32 C25 Br2 115.4(3) . . ?
O1 C26 O2 123.2(3) . . ?
O1 C26 C22 125.9(3) . . ?
O2 C26 C22 110.9(3) . . ?
C26 O2 C27 116.2(3) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 124.4(4) . . ?
O3 C28 C24 123.5(3) . . ?
O4 C28 C24 111.7(3) . . ?
C28 O4 C29 116.2(3) . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 O6 122.8(3) . . ?
O5 C30 C23 124.8(3) . . ?
O6 C30 C23 112.3(3) . . ?
C30 O6 C31 115.1(3) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 O8 125.0(4) . . ?
O7 C32 C25 121.4(4) . . ?
O8 C32 C25 113.6(3) . . ?
C32 O8 C33 117.0(4) . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_DPPQ-Me-PdBr
_database_code_depnum_ccdc_archive 'CCDC 1053524'
_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Br2 N O8 P Pd, C H2 Cl2'
_chemical_formula_sum            'C35 H32 Br2 Cl2 N O8 P Pd'
_chemical_formula_weight         962.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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                   11.7017(1)
_cell_length_b                   26.5544(3)
_cell_length_c                   12.1475(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5665(4)
_cell_angle_gamma                90.00
_cell_volume                     3710.60(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    40606
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    2.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_process_details   
'SORTAV (R.H.Blessing, Acta Cryst.,1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans 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            40606
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         30.00
_reflns_number_total             10748
_reflns_number_gt                8281
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
"SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'"

_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)+(0.0616P)²+3.6194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10748
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.081843(18) 0.158347(9) 0.186142(18) 0.03202(7) Uani 1 1 d . . .
Br1 Br -0.10972(3) 0.118636(16) 0.10826(3) 0.05192(11) Uani 1 1 d . . .
N1 N 0.0159(2) 0.18210(12) 0.3276(2) 0.0425(6) Uani 1 1 d . . .
C1 C -0.0694(3) 0.21528(16) 0.3128(3) 0.0517(9) Uani 1 1 d . . .
C2 C -0.1353(4) 0.2240(2) 0.3985(5) 0.0725(14) Uani 1 1 d . . .
H2 H -0.1945 0.2478 0.3877 0.087 Uiso 1 1 calc R . .
C3 C -0.1126(5) 0.1980(2) 0.4947(4) 0.0819(16) Uani 1 1 d . . .
H3 H -0.1599 0.2018 0.5478 0.098 Uiso 1 1 calc R . .
C4 C -0.0171(4) 0.1650(2) 0.5150(4) 0.0699(13) Uani 1 1 d . . .
C5 C 0.0491(3) 0.15839(15) 0.4292(3) 0.0488(9) Uani 1 1 d . . .
C6 C 0.1532(3) 0.12953(16) 0.4530(3) 0.0509(9) Uani 1 1 d . . .
C7 C 0.1828(5) 0.1066(2) 0.5557(4) 0.0764(14) Uani 1 1 d . . .
H7 H 0.2506 0.0876 0.5712 0.092 Uiso 1 1 calc R . .
C8 C 0.1137(6) 0.1112(3) 0.6374(4) 0.098(2) Uani 1 1 d . . .
H8 H 0.1342 0.0943 0.7052 0.118 Uiso 1 1 calc R . .
C9 C 0.0177(6) 0.1400(3) 0.6186(4) 0.097(2) Uani 1 1 d . . .
H9 H -0.0266 0.1435 0.6744 0.116 Uiso 1 1 calc R . .
C10 C -0.0928(4) 0.24544(18) 0.2076(4) 0.0644(11) Uani 1 1 d . . .
H10A H -0.0204 0.2552 0.1874 0.097 Uiso 1 1 calc R . .
H10B H -0.1364 0.2750 0.2191 0.097 Uiso 1 1 calc R . .
H10C H -0.1366 0.2255 0.1486 0.097 Uiso 1 1 calc R . .
P1 P 0.26058(8) 0.12439(3) 0.36208(7) 0.03870(18) Uani 1 1 d . . .
C11 C 0.2434(3) 0.06401(13) 0.2927(3) 0.0451(8) Uani 1 1 d . . .
C12 C 0.3285(4) 0.04621(15) 0.2376(3) 0.0545(9) Uani 1 1 d . . .
H12 H 0.3933 0.0659 0.2334 0.065 Uiso 1 1 calc R . .
C13 C 0.3170(5) -0.00077(19) 0.1889(4) 0.0768(15) Uani 1 1 d . . .
H13 H 0.3738 -0.0126 0.1509 0.092 Uiso 1 1 calc R . .
C14 C 0.2221(6) -0.03044(19) 0.1959(5) 0.0874(19) Uani 1 1 d . . .
H14 H 0.2146 -0.0621 0.1627 0.105 Uiso 1 1 calc R . .
C15 C 0.1407(5) -0.01333(19) 0.2510(5) 0.0807(17) Uani 1 1 d . . .
H15 H 0.0775 -0.0338 0.2565 0.097 Uiso 1 1 calc R . .
C16 C 0.1481(4) 0.03394(17) 0.2998(4) 0.0609(10) Uani 1 1 d . . .
H16 H 0.0901 0.0453 0.3368 0.073 Uiso 1 1 calc R . .
C17 C 0.4000(3) 0.11980(14) 0.4594(3) 0.0483(8) Uani 1 1 d . . .
C18 C 0.4569(4) 0.16245(16) 0.5051(4) 0.0575(10) Uani 1 1 d . . .
H18 H 0.4239 0.1941 0.4888 0.069 Uiso 1 1 calc R . .
C19 C 0.5647(5) 0.15773(18) 0.5762(4) 0.0739(14) Uani 1 1 d . . .
H19 H 0.6039 0.1864 0.6065 0.089 Uiso 1 1 calc R . .
C20 C 0.6123(5) 0.1120(2) 0.6014(5) 0.092(2) Uani 1 1 d . . .
H20 H 0.6846 0.1093 0.6479 0.111 Uiso 1 1 calc R . .
C21 C 0.5546(6) 0.0700(2) 0.5590(5) 0.116(3) Uani 1 1 d . . .
H21 H 0.5867 0.0385 0.5786 0.139 Uiso 1 1 calc R . .
C22 C 0.4489(5) 0.07333(18) 0.4871(4) 0.090(2) Uani 1 1 d . . .
H22 H 0.4109 0.0443 0.4574 0.108 Uiso 1 1 calc R . .
C23 C 0.2540(3) 0.17535(12) 0.2612(3) 0.0357(6) Uani 1 1 d . . .
C24 C 0.3281(3) 0.16788(13) 0.1743(3) 0.0403(7) Uani 1 1 d . . .
C25 C 0.2788(3) 0.15072(14) 0.0737(3) 0.0411(7) Uani 1 1 d . . .
C26 C 0.1486(3) 0.14798(13) 0.0445(3) 0.0372(6) Uani 1 1 d . . .
C27 C 0.2601(3) 0.22528(15) 0.3209(4) 0.0535(10) Uani 1 1 d . . .
O1 O 0.2396(3) 0.23207(12) 0.4123(3) 0.0654(8) Uani 1 1 d . . .
O2 O 0.2875(3) 0.26219(11) 0.2566(3) 0.0643(8) Uani 1 1 d . . .
C28 C 0.2917(5) 0.3116(2) 0.3190(5) 0.0821(15) Uani 1 1 d . . .
H28A H 0.2449 0.3360 0.2730 0.123 Uiso 1 1 calc R . .
H28B H 0.3706 0.3232 0.3366 0.123 Uiso 1 1 calc R . .
H28C H 0.2622 0.3068 0.3870 0.123 Uiso 1 1 calc R . .
C29 C 0.4550(3) 0.18055(19) 0.2023(4) 0.0588(10) Uani 1 1 d . . .
O3 O 0.5175(3) 0.1659(3) 0.2828(4) 0.139(2) Uani 1 1 d . . .
O4 O 0.4890(3) 0.20817(15) 0.1258(3) 0.0873(12) Uani 1 1 d . . .
C30 C 0.6120(4) 0.2202(3) 0.1444(7) 0.113(3) Uani 1 1 d . . .
H30A H 0.6322 0.2396 0.2119 0.169 Uiso 1 1 calc R . .
H30B H 0.6288 0.2393 0.0822 0.169 Uiso 1 1 calc R . .
H30C H 0.6565 0.1896 0.1515 0.169 Uiso 1 1 calc R . .
C31 C 0.3459(4) 0.13610(19) -0.0150(4) 0.0600(10) Uani 1 1 d . . .
O5 O 0.3132(3) 0.14278(18) -0.1129(3) 0.0868(11) Uani 1 1 d . . .
O6 O 0.4432(3) 0.11160(18) 0.0289(3) 0.0961(13) Uani 1 1 d . . .
C32 C 0.5177(7) 0.0989(4) -0.0515(8) 0.170(4) Uani 1 1 d . . .
H32A H 0.4857 0.0705 -0.0955 0.255 Uiso 1 1 calc R . .
H32B H 0.5942 0.0906 -0.0119 0.255 Uiso 1 1 calc R . .
H32C H 0.5223 0.1271 -0.0997 0.255 Uiso 1 1 calc R . .
C33 C 0.1021(3) 0.10560(14) -0.0339(3) 0.0405(7) Uani 1 1 d . . .
O7 O 0.0265(2) 0.10747(11) -0.1145(2) 0.0554(7) Uani 1 1 d . . .
O8 O 0.1638(3) 0.06415(11) 0.0001(2) 0.0559(7) Uani 1 1 d . . .
C34 C 0.1361(5) 0.01982(18) -0.0679(4) 0.0741(14) Uani 1 1 d . . .
H34A H 0.0589 0.0088 -0.0636 0.111 Uiso 1 1 calc R . .
H34B H 0.1905 -0.0064 -0.0411 0.111 Uiso 1 1 calc R . .
H34C H 0.1404 0.0275 -0.1442 0.111 Uiso 1 1 calc R . .
Br2 Br 0.09628(3) 0.212456(15) -0.03301(3) 0.05107(11) Uani 1 1 d . . .
C35 C 0.2595(7) -0.0684(3) -0.3289(7) 0.126(3) Uani 1 1 d . . .
H35A H 0.3029 -0.0934 -0.3626 0.152 Uiso 1 1 calc R . .
H35B H 0.2221 -0.0852 -0.2740 0.152 Uiso 1 1 calc R . .
Cl1 Cl 0.1558(3) -0.04109(13) -0.4305(3) 0.1778(12) Uani 1 1 d . . .
Cl2 Cl 0.3534(2) -0.02215(16) -0.2638(3) 0.1927(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C26 2.035(3) . ?
Pd1 C23 2.103(3) . ?
Pd1 N1 2.105(3) . ?
Pd1 Br1 2.5008(4) . ?
Pd1 P1 2.8489(9) . ?
N1 C1 1.319(5) . ?
N1 C5 1.377(5) . ?
C1 C2 1.423(6) . ?
C1 C10 1.490(6) . ?
C2 C3 1.340(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(8) . ?
C3 H3 0.9300 . ?
C4 C9 1.415(8) . ?
C4 C5 1.420(5) . ?
C5 C6 1.424(6) . ?
C6 C7 1.375(6) . ?
C6 P1 1.823(4) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.343(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
P1 C11 1.805(4) . ?
P1 C23 1.817(3) . ?
P1 C17 1.835(4) . ?
C11 C12 1.381(6) . ?
C11 C16 1.387(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.339(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.376(6) . ?
C17 C18 1.378(5) . ?
C18 C19 1.398(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.348(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.497(5) . ?
C23 C27 1.506(5) . ?
C24 C25 1.333(5) . ?
C24 C29 1.500(5) . ?
C25 C31 1.496(5) . ?
C25 C26 1.501(4) . ?
C26 C33 1.509(5) . ?
C26 Br2 1.995(3) . ?
C27 O1 1.193(5) . ?
C27 O2 1.329(5) . ?
O2 C28 1.511(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O3 1.174(5) . ?
C29 O4 1.302(5) . ?
O4 C30 1.451(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O5 1.194(5) . ?
C31 O6 1.334(6) . ?
O6 C32 1.462(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O7 1.194(4) . ?
C33 O8 1.339(4) . ?
O8 C34 1.440(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 Cl1 1.724(9) . ?
C35 Cl2 1.739(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

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
C26 Pd1 C23 84.84(13) . . ?
C26 Pd1 N1 170.33(13) . . ?
C23 Pd1 N1 92.70(12) . . ?
C26 Pd1 Br1 94.57(9) . . ?
C23 Pd1 Br1 167.36(9) . . ?
N1 Pd1 Br1 89.87(8) . . ?
C26 Pd1 P1 104.40(9) . . ?
C23 Pd1 P1 39.57(9) . . ?
N1 Pd1 P1 79.12(8) . . ?
Br1 Pd1 P1 129.36(2) . . ?
C1 N1 C5 120.7(3) . . ?
C1 N1 Pd1 118.1(3) . . ?
C5 N1 Pd1 120.6(2) . . ?
N1 C1 C2 120.4(4) . . ?
N1 C1 C10 119.4(3) . . ?
C2 C1 C10 120.1(4) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C9 122.6(5) . . ?
C3 C4 C5 118.1(5) . . ?
C9 C4 C5 119.2(5) . . ?
N1 C5 C4 120.0(4) . . ?
N1 C5 C6 121.3(3) . . ?
C4 C5 C6 118.6(4) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 P1 115.5(4) . . ?
C5 C6 P1 125.2(3) . . ?
C6 C7 C8 121.6(5) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 120.9(5) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 P1 C23 111.06(15) . . ?
C11 P1 C6 108.62(19) . . ?
C23 P1 C6 113.81(17) . . ?
C11 P1 C17 104.55(17) . . ?
C23 P1 C17 113.97(16) . . ?
C6 P1 C17 104.18(18) . . ?
C11 P1 Pd1 85.84(11) . . ?
C23 P1 Pd1 47.48(9) . . ?
C6 P1 Pd1 86.45(13) . . ?
C17 P1 Pd1 161.45(13) . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 P1 120.1(3) . . ?
C16 C11 P1 120.3(3) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 118.9(5) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
C22 C17 C18 119.3(4) . . ?
C22 C17 P1 119.9(3) . . ?
C18 C17 P1 120.8(3) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 119.8(5) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C27 118.2(3) . . ?
C24 C23 P1 114.7(2) . . ?
C27 C23 P1 109.8(3) . . ?
C24 C23 Pd1 107.3(2) . . ?
C27 C23 Pd1 110.8(2) . . ?
P1 C23 Pd1 92.94(14) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 C29 121.9(3) . . ?
C23 C24 C29 119.2(3) . . ?
C24 C25 C31 123.6(3) . . ?
C24 C25 C26 118.9(3) . . ?
C31 C25 C26 117.5(3) . . ?
C25 C26 C33 114.7(3) . . ?
C25 C26 Br2 106.3(2) . . ?
C33 C26 Br2 107.4(2) . . ?
C25 C26 Pd1 108.9(2) . . ?
C33 C26 Pd1 118.9(2) . . ?
Br2 C26 Pd1 98.66(14) . . ?
O1 C27 O2 123.2(4) . . ?
O1 C27 C23 125.5(4) . . ?
O2 C27 C23 111.2(4) . . ?
C27 O2 C28 109.5(4) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 O4 123.7(4) . . ?
O3 C29 C24 123.6(4) . . ?
O4 C29 C24 112.6(3) . . ?
C29 O4 C30 115.9(4) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 O6 124.4(4) . . ?
O5 C31 C25 124.3(4) . . ?
O6 C31 C25 111.2(4) . . ?
C31 O6 C32 114.6(5) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 O8 124.3(3) . . ?
O7 C33 C26 127.8(3) . . ?
O8 C33 C26 107.9(3) . . ?
C33 O8 C34 116.3(3) . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl1 C35 Cl2 109.4(5) . . ?
Cl1 C35 H35A 109.8 . . ?
Cl2 C35 H35A 109.8 . . ?
Cl1 C35 H35B 109.8 . . ?
Cl2 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_DPPQ-Me-PdI
_database_code_depnum_ccdc_archive 'CCDC 1053525'
_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 I2 N O8 P Pd, C H2 Cl2'
_chemical_formula_sum            'C35 H32 Cl2 I2 N O8 P Pd'
_chemical_formula_weight         1056.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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                   11.8881(1)
_cell_length_b                   27.2222(3)
_cell_length_c                   12.0742(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7290(5)
_cell_angle_gamma                90.00
_cell_volume                     3839.15(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    41928
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   
'SORTAV (R.H.Blessing, Acta Cryst., 1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans andω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41928
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         30.03
_reflns_number_total             11091
_reflns_number_gt                6896
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11091
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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 0.08183(2) 0.159212(8) 0.184473(18) 0.02742(7) Uani 1 1 d . . .
I1 I -0.118260(19) 0.115333(9) 0.10578(2) 0.04537(8) Uani 1 1 d . . .
N1 N 0.0163(2) 0.18235(10) 0.3256(2) 0.0343(6) Uani 1 1 d . . .
C1 C -0.0670(3) 0.21560(13) 0.3126(3) 0.0424(9) Uani 1 1 d . . .
C2 C -0.1318(4) 0.22357(16) 0.3970(4) 0.0610(11) Uani 1 1 d . . .
H2 H -0.1899 0.2470 0.3862 0.073 Uiso 1 1 calc R . .
C3 C -0.1106(4) 0.19766(18) 0.4933(4) 0.0685(12) Uani 1 1 d . . .
H3 H -0.1570 0.2017 0.5467 0.082 Uiso 1 1 calc R . .
C4 C -0.0188(4) 0.16445(16) 0.5137(3) 0.0586(11) Uani 1 1 d . . .
C5 C 0.0478(3) 0.15842(12) 0.4273(3) 0.0419(8) Uani 1 1 d . . .
C6 C 0.1477(3) 0.12917(13) 0.4508(3) 0.0431(8) Uani 1 1 d . . .
C7 C 0.1734(4) 0.10548(17) 0.5525(3) 0.0711(13) Uani 1 1 d . . .
H7 H 0.2384 0.0858 0.5679 0.085 Uiso 1 1 calc R . .
C8 C 0.1038(5) 0.1102(2) 0.6342(4) 0.0931(18) Uani 1 1 d . . .
H8 H 0.1220 0.0927 0.7013 0.112 Uiso 1 1 calc R . .
C9 C 0.0124(5) 0.1393(2) 0.6168(4) 0.0835(15) Uani 1 1 d . . .
H9 H -0.0311 0.1431 0.6728 0.100 Uiso 1 1 calc R . .
C10 C -0.0906(3) 0.24512(14) 0.2072(3) 0.0555(10) Uani 1 1 d . . .
H10A H -0.0219 0.2479 0.1766 0.083 Uiso 1 1 calc R . .
H10B H -0.1162 0.2773 0.2236 0.083 Uiso 1 1 calc R . .
H10C H -0.1489 0.2292 0.1534 0.083 Uiso 1 1 calc R . .
P1 P 0.25501(7) 0.12427(3) 0.36099(7) 0.03284(19) Uani 1 1 d . . .
C11 C 0.2382(3) 0.06593(11) 0.2888(3) 0.0396(8) Uani 1 1 d . . .
C12 C 0.3246(4) 0.04896(13) 0.2366(3) 0.0506(10) Uani 1 1 d . . .
H12 H 0.3883 0.0685 0.2339 0.061 Uiso 1 1 calc R . .
C13 C 0.3156(5) 0.00267(16) 0.1883(3) 0.0712(14) Uani 1 1 d . . .
H13 H 0.3732 -0.0088 0.1525 0.085 Uiso 1 1 calc R . .
C14 C 0.2226(6) -0.02631(16) 0.1927(4) 0.0865(19) Uani 1 1 d . . .
H14 H 0.2168 -0.0572 0.1593 0.104 Uiso 1 1 calc R . .
C15 C 0.1397(5) -0.01020(16) 0.2452(4) 0.0793(16) Uani 1 1 d . . .
H15 H 0.0777 -0.0305 0.2490 0.095 Uiso 1 1 calc R . .
C16 C 0.1443(4) 0.03647(14) 0.2943(3) 0.0566(10) Uani 1 1 d . . .
H16 H 0.0859 0.0474 0.3298 0.068 Uiso 1 1 calc R . .
C17 C 0.3893(3) 0.11796(11) 0.4614(3) 0.0396(8) Uani 1 1 d . . .
C18 C 0.4484(3) 0.15846(13) 0.5111(3) 0.0535(10) Uani 1 1 d . . .
H18 H 0.4195 0.1898 0.4934 0.064 Uiso 1 1 calc R . .
C19 C 0.5493(4) 0.15278(15) 0.5861(4) 0.0688(13) Uani 1 1 d . . .
H19 H 0.5893 0.1804 0.6172 0.083 Uiso 1 1 calc R . .
C20 C 0.5916(4) 0.10704(15) 0.6156(4) 0.0798(15) Uani 1 1 d . . .
H20 H 0.6595 0.1035 0.6674 0.096 Uiso 1 1 calc R . .
C21 C 0.5341(5) 0.06665(16) 0.5690(4) 0.0927(19) Uani 1 1 d . . .
H21 H 0.5621 0.0354 0.5899 0.111 Uiso 1 1 calc R . .
C22 C 0.4346(4) 0.07196(14) 0.4910(3) 0.0668(13) Uani 1 1 d . . .
H22 H 0.3971 0.0442 0.4576 0.080 Uiso 1 1 calc R . .
C23 C 0.2517(3) 0.17504(11) 0.2628(2) 0.0302(7) Uani 1 1 d . . .
C24 C 0.3255(3) 0.16892(11) 0.1756(3) 0.0315(7) Uani 1 1 d . . .
C25 C 0.2783(3) 0.15119(11) 0.0744(3) 0.0326(7) Uani 1 1 d . . .
C26 C 0.1504(3) 0.14776(11) 0.0442(2) 0.0312(7) Uani 1 1 d . . .
C27 C 0.2567(3) 0.22342(12) 0.3243(3) 0.0368(8) Uani 1 1 d . . .
O1 O 0.2389(2) 0.22938(9) 0.4175(2) 0.0481(6) Uani 1 1 d . . .
O2 O 0.2805(2) 0.26038(8) 0.2583(2) 0.0466(6) Uani 1 1 d . . .
C28 C 0.2803(4) 0.30844(12) 0.3128(4) 0.0610(11) Uani 1 1 d . . .
H28A H 0.2928 0.3337 0.2610 0.091 Uiso 1 1 calc R . .
H28B H 0.3402 0.3095 0.3782 0.091 Uiso 1 1 calc R . .
H28C H 0.2077 0.3136 0.3350 0.091 Uiso 1 1 calc R . .
C29 C 0.4487(3) 0.18416(13) 0.2043(3) 0.0441(9) Uani 1 1 d . . .
O3 O 0.5068(2) 0.17986(17) 0.2944(2) 0.1037(14) Uani 1 1 d . . .
O4 O 0.4840(2) 0.20530(10) 0.1196(2) 0.0611(7) Uani 1 1 d . . .
C30 C 0.6050(3) 0.21805(19) 0.1371(4) 0.0801(15) Uani 1 1 d . . .
H30A H 0.6194 0.2456 0.1875 0.120 Uiso 1 1 calc R . .
H30B H 0.6254 0.2265 0.0662 0.120 Uiso 1 1 calc R . .
H30C H 0.6500 0.1905 0.1693 0.120 Uiso 1 1 calc R . .
C31 C 0.3456(3) 0.13633(15) -0.0129(3) 0.0476(9) Uani 1 1 d . . .
O5 O 0.3176(2) 0.14510(12) -0.1115(2) 0.0698(8) Uani 1 1 d . . .
O6 O 0.4370(2) 0.10972(11) 0.0309(2) 0.0683(8) Uani 1 1 d . . .
C32 C 0.5113(5) 0.0967(3) -0.0485(5) 0.134(3) Uani 1 1 d . . .
H32A H 0.4685 0.0780 -0.1096 0.201 Uiso 1 1 calc R . .
H32B H 0.5746 0.0775 -0.0105 0.201 Uiso 1 1 calc R . .
H32C H 0.5395 0.1262 -0.0777 0.201 Uiso 1 1 calc R . .
C33 C 0.1070(3) 0.10656(12) -0.0362(3) 0.0347(8) Uani 1 1 d . . .
O7 O 0.0303(2) 0.10768(9) -0.11588(19) 0.0485(6) Uani 1 1 d . . .
O8 O 0.1695(2) 0.06683(8) -0.00399(19) 0.0499(6) Uani 1 1 d . . .
C34 C 0.1429(4) 0.02348(14) -0.0723(4) 0.0729(14) Uani 1 1 d . . .
H34A H 0.0653 0.0138 -0.0722 0.109 Uiso 1 1 calc R . .
H34B H 0.1937 -0.0026 -0.0420 0.109 Uiso 1 1 calc R . .
H34C H 0.1520 0.0304 -0.1481 0.109 Uiso 1 1 calc R . .
I2 I 0.091438(19) 0.217232(8) -0.040178(19) 0.04409(8) Uani 1 1 d . . .
C35 C 0.2686(7) -0.0703(3) -0.3417(6) 0.148(3) Uani 1 1 d . . .
H35A H 0.3128 -0.0937 -0.3766 0.178 Uiso 1 1 calc R . .
H35B H 0.2297 -0.0881 -0.2902 0.178 Uiso 1 1 calc R . .
Cl1 Cl 0.1718(3) -0.04218(12) -0.4414(3) 0.2407(16) Uani 1 1 d . . .
Cl2 Cl 0.3581(2) -0.02656(14) -0.2691(2) 0.2159(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C26 2.036(3) . ?
Pd1 N1 2.097(2) . ?
Pd1 C23 2.109(3) . ?
Pd1 I1 2.6732(3) . ?
Pd1 P1 2.8377(8) . ?
Pd1 I2 3.1592(3) . ?
N1 C1 1.329(4) . ?
N1 C5 1.380(4) . ?
C1 C2 1.405(5) . ?
C1 C10 1.487(5) . ?
C2 C3 1.342(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(6) . ?
C3 H3 0.9300 . ?
C4 C9 1.408(6) . ?
C4 C5 1.431(5) . ?
C5 C6 1.414(5) . ?
C6 C7 1.371(5) . ?
C6 P1 1.826(4) . ?
C7 C8 1.406(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.330(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
P1 C11 1.804(3) . ?
P1 C23 1.816(3) . ?
P1 C17 1.824(3) . ?
C11 C12 1.382(5) . ?
C11 C16 1.385(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.340(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 C22 1.384(5) . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.360(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.500(4) . ?
C23 C27 1.508(4) . ?
C24 C25 1.336(4) . ?
C24 C29 1.500(5) . ?
C25 C31 1.493(5) . ?
C25 C26 1.499(4) . ?
C26 C33 1.510(4) . ?
C26 I2 2.200(3) . ?
C27 O1 1.193(4) . ?
C27 O2 1.346(4) . ?
O2 C28 1.465(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O3 1.180(4) . ?
C29 O4 1.310(4) . ?
O4 C30 1.456(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O5 1.198(4) . ?
C31 O6 1.331(4) . ?
O6 C32 1.463(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O7 1.196(4) . ?
C33 O8 1.329(4) . ?
O8 C34 1.441(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 Cl1 1.686(8) . ?
C35 Cl2 1.724(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

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
C26 Pd1 N1 171.28(11) . . ?
C26 Pd1 C23 84.62(12) . . ?
N1 Pd1 C23 92.50(11) . . ?
C26 Pd1 I1 95.95(9) . . ?
N1 Pd1 I1 88.99(7) . . ?
C23 Pd1 I1 164.82(8) . . ?
C26 Pd1 P1 103.09(9) . . ?
N1 Pd1 P1 79.51(7) . . ?
C23 Pd1 P1 39.76(8) . . ?
I1 Pd1 P1 126.18(2) . . ?
C26 Pd1 I2 43.80(8) . . ?
N1 Pd1 I2 128.72(7) . . ?
C23 Pd1 I2 95.65(8) . . ?
I1 Pd1 I2 95.177(9) . . ?
P1 Pd1 I2 132.48(2) . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 Pd1 119.3(2) . . ?
C5 N1 Pd1 120.1(2) . . ?
N1 C1 C2 121.1(4) . . ?
N1 C1 C10 119.1(3) . . ?
C2 C1 C10 119.8(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C9 122.4(4) . . ?
C3 C4 C5 117.6(4) . . ?
C9 C4 C5 119.9(4) . . ?
N1 C5 C6 121.5(3) . . ?
N1 C5 C4 120.0(3) . . ?
C6 C5 C4 118.5(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 P1 115.7(3) . . ?
C5 C6 P1 125.2(2) . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 P1 C23 111.57(14) . . ?
C11 P1 C17 104.06(15) . . ?
C23 P1 C17 114.54(15) . . ?
C11 P1 C6 108.90(17) . . ?
C23 P1 C6 113.51(15) . . ?
C17 P1 C6 103.53(16) . . ?
C11 P1 Pd1 86.14(10) . . ?
C23 P1 Pd1 47.95(10) . . ?
C17 P1 Pd1 162.47(11) . . ?
C6 P1 Pd1 86.10(11) . . ?
C12 C11 C16 120.1(3) . . ?
C12 C11 P1 119.3(3) . . ?
C16 C11 P1 120.3(3) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 118.3(5) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 C22 117.9(3) . . ?
C18 C17 P1 121.7(2) . . ?
C22 C17 P1 120.5(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C24 C23 C27 117.9(3) . . ?
C24 C23 P1 115.4(2) . . ?
C27 C23 P1 110.4(2) . . ?
C24 C23 Pd1 107.37(19) . . ?
C27 C23 Pd1 110.2(2) . . ?
P1 C23 Pd1 92.29(13) . . ?
C25 C24 C29 122.5(3) . . ?
C25 C24 C23 118.8(3) . . ?
C29 C24 C23 118.7(3) . . ?
C24 C25 C31 123.7(3) . . ?
C24 C25 C26 118.6(3) . . ?
C31 C25 C26 117.6(3) . . ?
C25 C26 C33 114.4(3) . . ?
C25 C26 Pd1 109.5(2) . . ?
C33 C26 Pd1 120.4(2) . . ?
C25 C26 I2 106.3(2) . . ?
C33 C26 I2 107.42(19) . . ?
Pd1 C26 I2 96.37(12) . . ?
O1 C27 O2 123.4(3) . . ?
O1 C27 C23 125.8(3) . . ?
O2 C27 C23 110.8(3) . . ?
C27 O2 C28 112.5(3) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 O4 123.1(3) . . ?
O3 C29 C24 124.4(3) . . ?
O4 C29 C24 112.5(3) . . ?
C29 O4 C30 116.3(3) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 O6 124.0(3) . . ?
O5 C31 C25 124.1(3) . . ?
O6 C31 C25 111.8(3) . . ?
C31 O6 C32 114.8(4) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 O8 123.9(3) . . ?
O7 C33 C26 128.1(3) . . ?
O8 C33 C26 108.1(3) . . ?
C33 O8 C34 116.6(3) . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 I2 Pd1 39.83(8) . . ?
Cl1 C35 Cl2 108.9(4) . . ?
Cl1 C35 H35A 109.9 . . ?
Cl2 C35 H35A 109.9 . . ?
Cl1 C35 H35B 109.9 . . ?
Cl2 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.107
