# Electronic Supplementary Material (ESI) for ChemComm.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1449085'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H23 Cl N O P Pd S'
_chemical_formula_iupac          ?
_chemical_formula_weight         594.35
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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'

_cell_length_a                   8.3737(3)
_cell_length_b                   12.3461(4)
_cell_length_c                   23.8575(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2466.45(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.9393
_cell_measurement_theta_max      37.3082
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200

_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.68

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            36512
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         37.90
_diffrn_reflns_theta_full        37.90
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
;

_reflns_number_total             13283
_reflns_number_gt                12637
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1002
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.226
_refine_ls_number_reflns         13283
_refine_ls_number_parameters     419
_refine_ls_number_restraints     651
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.5090P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.144
_refine_diff_density_min         -2.716
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 5201 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.048(11)
_vrf_PLAT987_I                   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack x is 0.048 (11).
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.45787(3) 0.17694(2) 0.17967(2) 0.00937(5) Uani d . . . 1.0 . .
C C1 0.5870(5) 0.2929(3) 0.13818(18) 0.0132(6) Uani d . . D 1.0 . .
H H1 0.5732 0.2751 0.0976 0.016 Uiso calc U P R 0.514(9) A 1
H H1A 0.5689 0.2838 0.097 0.016 Uiso calc U P R 0.486(9) A 2
C C2 0.7565(5) 0.2632(3) 0.15097(17) 0.0137(6) Uani d . . . 1.0 . .
C C3 0.7839(5) 0.1422(3) 0.15148(18) 0.0138(6) Uani d . . . 1.0 . .
C C4 0.9337(5) 0.0950(3) 0.1479(2) 0.0203(8) Uani d . . . 1.0 . .
H H4 1.0269 0.1384 0.1447 0.024 Uiso calc U . R 1.0 . .
C C5 0.9448(6) -0.0172(4) 0.1491(2) 0.0249(9) Uani d . . . 1.0 . .
H H5 1.0457 -0.0519 0.1465 0.03 Uiso calc U . R 1.0 . .
C C6 0.8064(6) -0.0776(4) 0.1543(2) 0.0222(9) Uani d . . . 1.0 . .
H H6 0.811 -0.1544 0.1537 0.027 Uiso calc U . R 1.0 . .
C C7 0.6603(5) -0.0250(3) 0.1603(2) 0.0192(8) Uani d . . . 1.0 . .
H H7 0.5662 -0.0665 0.1661 0.023 Uiso calc U . R 1.0 . .
C C8 0.5493(18) 0.4142(11) 0.1424(7) 0.016(3) Uani d U P D 0.514(9) A 1
H H8 0.6068 0.4452 0.1754 0.019 Uiso calc U P R 0.514(9) A 1
C C9 0.5998(10) 0.4731(6) 0.0912(3) 0.0122(13) Uani d U P . 0.514(9) A 1
H H9 0.5479 0.457 0.0567 0.015 Uiso calc U P R 0.514(9) A 1
C C10 0.7145(11) 0.5472(6) 0.0914(3) 0.0171(16) Uani d U P . 0.514(9) A 1
H H10 0.7587 0.5661 0.1268 0.021 Uiso calc U P R 0.514(9) A 1
C C11 0.7795(10) 0.6029(7) 0.0415(4) 0.0143(14) Uani d U P . 0.514(9) A 1
C C12 0.8833(11) 0.6894(8) 0.0485(4) 0.0214(17) Uani d U P . 0.514(9) A 1
H H12 0.9097 0.7119 0.0854 0.026 Uiso calc U P R 0.514(9) A 1
C C13 0.9488(18) 0.7436(9) 0.0042(6) 0.030(2) Uani d U P . 0.514(9) A 1
H H13 1.022 0.801 0.0107 0.036 Uiso calc U P R 0.514(9) A 1
C C14 0.908(2) 0.7148(14) -0.0507(6) 0.027(3) Uani d U P . 0.514(9) A 1
H H14 0.9505 0.7543 -0.0815 0.032 Uiso calc U P R 0.514(9) A 1
C C15 0.8060(19) 0.6278(12) -0.0596(6) 0.026(3) Uani d U P . 0.514(9) A 1
H H15 0.7776 0.6074 -0.0967 0.032 Uiso calc U P R 0.514(9) A 1
C C16 0.7453(13) 0.5706(9) -0.0141(4) 0.0238(19) Uani d U P . 0.514(9) A 1
H H16 0.68 0.5089 -0.0204 0.029 Uiso calc U P R 0.514(9) A 1
C C8A 0.5548(17) 0.4126(11) 0.1538(8) 0.017(3) Uani d U P D 0.486(9) A 2
H H8A 0.5938 0.4238 0.193 0.02 Uiso calc U P R 0.486(9) A 2
C C9A 0.6431(10) 0.4956(6) 0.1155(4) 0.0143(15) Uani d U P . 0.486(9) A 2
H H9A 0.6757 0.5621 0.132 0.017 Uiso calc U P R 0.486(9) A 2
C C10A 0.6758(13) 0.4809(8) 0.0627(4) 0.0219(19) Uani d U P . 0.486(9) A 2
H H10A 0.6443 0.4137 0.0468 0.026 Uiso calc U P R 0.486(9) A 2
C C11A 0.7581(9) 0.5596(5) 0.0245(3) 0.0182(16) Uani d U P G 0.486(9) A 2
C C12A 0.8372(11) 0.6506(6) 0.0448(3) 0.0238(19) Uani d U P G 0.486(9) A 2
H H12A 0.8413 0.6639 0.0839 0.029 Uiso calc U P R 0.486(9) A 2
C C13A 0.9101(14) 0.7220(7) 0.0077(4) 0.030(3) Uani d U P G 0.486(9) A 2
H H13A 0.9641 0.7841 0.0215 0.037 Uiso calc U P R 0.486(9) A 2
C C14A 0.9039(18) 0.7024(9) -0.0497(4) 0.028(3) Uani d U P G 0.486(9) A 2
H H14A 0.9538 0.7512 -0.075 0.033 Uiso calc U P R 0.486(9) A 2
C C15A 0.8249(16) 0.6115(9) -0.0699(2) 0.023(3) Uani d U P G 0.486(9) A 2
H H15A 0.8207 0.5982 -0.1091 0.028 Uiso calc U P R 0.486(9) A 2
C C16A 0.7519(11) 0.5401(6) -0.0328(3) 0.0224(18) Uani d U P G 0.486(9) A 2
H H16A 0.6979 0.478 -0.0467 0.027 Uiso calc U P R 0.486(9) A 2
C C17 0.2660(4) 0.5488(3) 0.1799(2) 0.0131(6) Uani d . . . 1.0 . .
C C18 0.1014(5) 0.5582(3) 0.18840(19) 0.0171(8) Uani d . . . 1.0 . .
H H18 0.0331 0.4979 0.1823 0.021 Uiso calc U . R 1.0 . .
C C19 0.0388(6) 0.6569(3) 0.20594(19) 0.0199(7) Uani d . . . 1.0 . .
H H19 -0.0727 0.6637 0.2125 0.024 Uiso calc U . R 1.0 . .
C C20 0.1384(6) 0.7455(3) 0.21397(18) 0.0172(7) Uani d . . . 1.0 . .
H H20 0.0945 0.8133 0.2248 0.021 Uiso calc U . R 1.0 . .
C C21 0.3020(6) 0.7351(3) 0.2063(2) 0.0174(7) Uani d . . . 1.0 . .
H H21 0.3702 0.7953 0.2126 0.021 Uiso calc U . R 1.0 . .
C C22 0.3658(5) 0.6369(3) 0.18931(17) 0.0142(7) Uani d . . . 1.0 . .
H H22 0.4778 0.6297 0.1841 0.017 Uiso calc U . R 1.0 . .
C C23 0.232(2) 0.4026(14) 0.0875(5) 0.013(2) Uani d U P D 0.514(9) A 1
C C24 0.2159(16) 0.4901(12) 0.0504(6) 0.020(2) Uani d U P . 0.514(9) A 1
H H24 0.2618 0.558 0.06 0.024 Uiso calc U P R 0.514(9) A 1
C C25 0.1346(17) 0.4799(12) 0.0002(6) 0.026(2) Uani d U P . 0.514(9) A 1
H H25 0.1264 0.5398 -0.0246 0.031 Uiso calc U P R 0.514(9) A 1
C C26 0.0662(16) 0.3830(11) -0.0135(5) 0.025(2) Uani d U P . 0.514(9) A 1
H H26 0.0126 0.3758 -0.0484 0.029 Uiso calc U P R 0.514(9) A 1
C C27 0.0734(19) 0.2963(12) 0.0220(6) 0.028(3) Uani d U P . 0.514(9) A 1
H H27 0.0175 0.2315 0.0133 0.033 Uiso calc U P R 0.514(9) A 1
C C28 0.163(2) 0.3034(14) 0.0710(7) 0.023(2) Uani d U P . 0.514(9) A 1
H H28 0.1778 0.2408 0.0936 0.027 Uiso calc U P R 0.514(9) A 1
C C23A 0.2650(19) 0.4078(14) 0.0864(5) 0.017(3) Uani d U P DG 0.486(9) A 2
C C24A 0.2628(15) 0.4976(11) 0.0513(5) 0.022(3) Uani d U P G 0.486(9) A 2
H H24A 0.3113 0.5634 0.0629 0.027 Uiso calc U P R 0.486(9) A 2
C C25A 0.1895(14) 0.4911(8) -0.0009(5) 0.022(2) Uani d U P G 0.486(9) A 2
H H25A 0.188 0.5525 -0.0249 0.027 Uiso calc U P R 0.486(9) A 2
C C26A 0.1185(14) 0.3948(10) -0.0179(4) 0.026(2) Uani d U P G 0.486(9) A 2
H H26A 0.0685 0.3904 -0.0536 0.031 Uiso calc U P R 0.486(9) A 2
C C27A 0.1208(18) 0.3050(9) 0.0172(6) 0.033(3) Uani d U P G 0.486(9) A 2
H H27A 0.0723 0.2392 0.0056 0.04 Uiso calc U P R 0.486(9) A 2
C C28A 0.194(2) 0.3115(12) 0.0694(6) 0.026(4) Uani d U P G 0.486(9) A 2
H H28A 0.1956 0.2502 0.0934 0.031 Uiso calc U P R 0.486(9) A 2
Cl Cl1 0.30818(13) 0.03194(8) 0.22024(5) 0.0195(2) Uani d . . . 1.0 . .
N N1 0.6504(4) 0.0832(3) 0.15806(15) 0.0133(6) Uani d . . . 1.0 . .
O O1 0.8626(4) 0.3261(3) 0.16229(14) 0.0228(6) Uani d . . . 1.0 . .
P P1 0.33638(13) 0.41996(8) 0.15529(5) 0.01305(18) Uani d . . D 1.0 . .
S S1 0.27228(12) 0.30120(7) 0.20833(4) 0.01227(16) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C1 . 2.049(4) ?
Pd1 N1 . 2.051(3) ?
Pd1 S1 . 2.2884(9) ?
Pd1 Cl1 . 2.3900(10) ?
C1 C2 . 1.497(6) ?
C1 C8 . 1.535(14) ?
C1 C8A . 1.548(14) ?
C2 O1 . 1.211(5) ?
C2 C3 . 1.512(5) ?
C3 N1 . 1.344(5) ?
C3 C4 . 1.385(6) ?
C4 C5 . 1.388(6) ?
C5 C6 . 1.383(7) ?
C6 C7 . 1.392(6) ?
C7 N1 . 1.339(5) ?
C8 C9 . 1.483(17) ?
C8 P1 . 1.811(14) ?
C9 C10 . 1.326(11) ?
C10 C11 . 1.479(11) ?
C11 C12 . 1.387(12) ?
C11 C16 . 1.415(13) ?
C12 C13 . 1.365(14) ?
C13 C14 . 1.398(18) ?
C14 C15 . 1.392(17) ?
C15 C16 . 1.391(15) ?
C8A C9A . 1.560(17) ?
C8A P1 . 1.831(14) ?
C9A C10A . 1.302(13) ?
C10A C11A . 1.500(10) ?
C11A C12A . 1.39 ?
C11A C16A . 1.39 ?
C12A C13A . 1.39 ?
C13A C14A . 1.39 ?
C14A C15A . 1.39 ?
C15A C16A . 1.39 ?
C17 C22 . 1.389(5) ?
C17 C18 . 1.398(5) ?
C17 P1 . 1.795(3) ?
C18 C19 . 1.391(5) ?
C19 C20 . 1.388(6) ?
C20 C21 . 1.389(7) ?
C21 C22 . 1.385(5) ?
C23 C24 . 1.403(12) ?
C23 C28 . 1.410(15) ?
C23 P1 . 1.851(11) ?
C24 C25 . 1.384(16) ?
C25 C26 . 1.365(16) ?
C26 C27 . 1.366(15) ?
C27 C28 . 1.393(16) ?
C23A C24A . 1.39 ?
C23A C28A . 1.39 ?
C23A P1 . 1.755(10) ?
C24A C25A . 1.39 ?
C25A C26A . 1.39 ?
C26A C27A . 1.39 ?
C27A C28A . 1.39 ?
P1 S1 . 2.0098(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pd1 N1 . . 81.84(14) ?
C1 Pd1 S1 . . 91.97(11) ?
N1 Pd1 S1 . . 170.95(10) ?
C1 Pd1 Cl1 . . 174.66(12) ?
N1 Pd1 Cl1 . . 95.24(10) ?
S1 Pd1 Cl1 . . 91.43(3) ?
C2 C1 C8 . . 114.9(7) ?
C2 C1 C8A . . 110.5(7) ?
C2 C1 Pd1 . . 103.3(2) ?
C8 C1 Pd1 . . 122.8(6) ?
C8A C1 Pd1 . . 117.3(6) ?
O1 C2 C1 . . 125.7(4) ?
O1 C2 C3 . . 121.4(4) ?
C1 C2 C3 . . 112.8(3) ?
N1 C3 C4 . . 122.2(3) ?
N1 C3 C2 . . 114.2(3) ?
C4 C3 C2 . . 123.6(4) ?
C3 C4 C5 . . 118.6(4) ?
C6 C5 C4 . . 118.9(4) ?
C5 C6 C7 . . 119.6(4) ?
N1 C7 C6 . . 121.0(4) ?
C9 C8 C1 . . 111.5(10) ?
C9 C8 P1 . . 113.7(10) ?
C1 C8 P1 . . 104.6(9) ?
C10 C9 C8 . . 122.7(10) ?
C9 C10 C11 . . 125.7(8) ?
C12 C11 C16 . . 117.1(8) ?
C12 C11 C10 . . 119.5(8) ?
C16 C11 C10 . . 123.3(8) ?
C13 C12 C11 . . 122.5(10) ?
C12 C13 C14 . . 120.2(11) ?
C15 C14 C13 . . 119.2(12) ?
C16 C15 C14 . . 119.8(12) ?
C15 C16 C11 . . 121.0(10) ?
C1 C8A C9A . . 113.8(10) ?
C1 C8A P1 . . 103.1(8) ?
C9A C8A P1 . . 116.9(10) ?
C10A C9A C8A . . 125.1(10) ?
C9A C10A C11A . . 126.4(8) ?
C12A C11A C16A . . 120.0 ?
C12A C11A C10A . . 122.1(6) ?
C16A C11A C10A . . 117.9(6) ?
C13A C12A C11A . . 120.0 ?
C12A C13A C14A . . 120.0 ?
C15A C14A C13A . . 120.0 ?
C14A C15A C16A . . 120.0 ?
C15A C16A C11A . . 120.0 ?
C22 C17 C18 . . 120.3(3) ?
C22 C17 P1 . . 123.3(3) ?
C18 C17 P1 . . 116.4(3) ?
C19 C18 C17 . . 119.2(4) ?
C20 C19 C18 . . 120.3(4) ?
C19 C20 C21 . . 120.1(4) ?
C22 C21 C20 . . 120.0(4) ?
C21 C22 C17 . . 120.0(4) ?
C24 C23 C28 . . 117.0(10) ?
C24 C23 P1 . . 120.5(10) ?
C28 C23 P1 . . 122.5(10) ?
C25 C24 C23 . . 121.6(10) ?
C26 C25 C24 . . 119.5(10) ?
C25 C26 C27 . . 121.3(10) ?
C26 C27 C28 . . 119.7(11) ?
C27 C28 C23 . . 120.7(10) ?
C24A C23A C28A . . 120.0 ?
C24A C23A P1 . . 120.1(9) ?
C28A C23A P1 . . 119.5(8) ?
C23A C24A C25A . . 120.0 ?
C26A C25A C24A . . 120.0 ?
C27A C26A C25A . . 120.0 ?
C26A C27A C28A . . 120.0 ?
C27A C28A C23A . . 120.0 ?
C7 N1 C3 . . 119.6(4) ?
C7 N1 Pd1 . . 127.0(3) ?
C3 N1 Pd1 . . 112.2(2) ?
C23A P1 C17 . . 105.7(6) ?
C17 P1 C8 . . 114.4(5) ?
C23A P1 C8A . . 108.5(8) ?
C17 P1 C8A . . 112.2(5) ?
C17 P1 C23 . . 103.5(6) ?
C8 P1 C23 . . 108.1(8) ?
C23A P1 S1 . . 115.9(5) ?
C17 P1 S1 . . 110.68(15) ?
C8 P1 S1 . . 110.0(5) ?
C8A P1 S1 . . 104.0(5) ?
C23 P1 S1 . . 109.9(5) ?
P1 S1 Pd1 . . 96.87(5) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/ethanol'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1449086'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H23 Cl N O2 P Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         578.29
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4079(4)
_cell_length_b                   12.0255(6)
_cell_length_c                   23.7756(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.682(3)
_cell_angle_gamma                90
_cell_volume                     2403.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.5600
_cell_measurement_theta_max      28.4553
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168

_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            74249
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         33.84
_diffrn_reflns_theta_full        33.84
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37

_refine_special_details          
;
;

_reflns_number_total             18919
_reflns_number_gt                16986
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1257
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         18919
_refine_ls_number_parameters     613
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+4.7783P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.079
_refine_diff_density_min         -2.125
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 6392 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(15)

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

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 1.02540(5) 0.51751(3) 0.92617(2) 0.01084(8) Uani d . . . 1 . .
Pd Pd2 0.53576(5) 0.36918(3) 0.57149(2) 0.01045(8) Uani d . . . 1 . .
C C1 0.8784(7) 0.4072(5) 0.8870(2) 0.0133(10) Uani d . . . 1 . .
H H1 0.8957 0.4148 0.8457 0.016 Uiso calc U . R 1 . .
C C2 0.9094(7) 0.2850(5) 0.9024(3) 0.0168(11) Uani d . . . 1 . .
H H2 0.8664 0.2725 0.9409 0.02 Uiso calc U . R 1 . .
C C3 0.8305(8) 0.2007(5) 0.8634(3) 0.0217(12) Uani d . . . 1 . .
H H3 0.8101 0.1289 0.8784 0.026 Uiso calc U . R 1 . .
C C4 0.7877(9) 0.2185(6) 0.8103(3) 0.0259(14) Uani d . . . 1 . .
H H4 0.8069 0.2906 0.7955 0.031 Uiso calc U . R 1 . .
C C5 0.7136(8) 0.1372(6) 0.7725(3) 0.0210(12) Uani d . . . 1 . .
C C6 0.6291(9) 0.0438(6) 0.7910(3) 0.0268(15) Uani d . . . 1 . .
H H6 0.618 0.0316 0.8302 0.032 Uiso calc U . R 1 . .
C C7 0.5612(10) -0.0315(7) 0.7532(4) 0.0314(17) Uani d . . . 1 . .
H H7 0.5033 -0.0938 0.7665 0.038 Uiso calc U . R 1 . .
C C8 0.5794(9) -0.0143(6) 0.6960(3) 0.0289(16) Uani d . . . 1 . .
H H8 0.5339 -0.0649 0.6696 0.035 Uiso calc U . R 1 . .
C C9 0.6643(9) 0.0773(6) 0.6774(3) 0.0267(14) Uani d . . . 1 . .
H H9 0.6781 0.0884 0.6382 0.032 Uiso calc U . R 1 . .
C C10 0.7289(8) 0.1524(6) 0.7150(3) 0.0225(13) Uani d . . . 1 . .
H H10 0.7846 0.2154 0.7013 0.027 Uiso calc U . R 1 . .
C C11 1.2073(8) 0.1574(5) 0.9360(2) 0.0157(11) Uani d . . . 1 . .
C C12 1.1143(8) 0.0629(5) 0.9442(3) 0.0166(11) Uani d . . . 1 . .
H H12 1.0022 0.0667 0.9392 0.02 Uiso calc U . R 1 . .
C C13 1.1861(8) -0.0374(5) 0.9598(3) 0.0183(12) Uani d . . . 1 . .
H H13 1.1229 -0.1019 0.9652 0.022 Uiso calc U . R 1 . .
C C14 1.3491(9) -0.0427(5) 0.9673(3) 0.0212(12) Uani d . . . 1 . .
H H14 1.3982 -0.1113 0.9772 0.025 Uiso calc U . R 1 . .
C C15 1.4415(9) 0.0521(6) 0.9606(3) 0.0235(13) Uani d . . . 1 . .
H H15 1.553 0.0489 0.9674 0.028 Uiso calc U . R 1 . .
C C16 1.3713(8) 0.1512(5) 0.9440(3) 0.0201(12) Uani d . . . 1 . .
H H16 1.4353 0.2151 0.9381 0.024 Uiso calc U . R 1 . .
C C17 1.2121(7) 0.2942(5) 0.8397(2) 0.0161(10) Uani d . . . 1 . .
C C18 1.2048(10) 0.2047(6) 0.8031(3) 0.0265(15) Uani d . . . 1 . .
H H18 1.1444 0.1408 0.8127 0.032 Uiso calc U . R 1 . .
C C19 1.2851(11) 0.2080(7) 0.7528(3) 0.0313(17) Uani d . . . 1 . .
H H19 1.2778 0.147 0.7275 0.038 Uiso calc U . R 1 . .
C C20 1.3746(10) 0.2979(7) 0.7392(3) 0.0326(17) Uani d . . . 1 . .
H H20 1.4329 0.2978 0.7053 0.039 Uiso calc U . R 1 . .
C C21 1.3820(10) 0.3916(7) 0.7750(3) 0.0312(16) Uani d . . . 1 . .
H H21 1.4429 0.4549 0.7648 0.037 Uiso calc U . R 1 . .
C C22 1.2987(8) 0.3903(6) 0.8256(3) 0.0228(13) Uani d . . . 1 . .
H H22 1.3005 0.453 0.8499 0.027 Uiso calc U . R 1 . .
C C23 0.7156(7) 0.4484(5) 0.8986(2) 0.0143(10) Uani d . . . 1 . .
C C24 0.7068(7) 0.5740(5) 0.8981(2) 0.0137(10) Uani d . . . 1 . .
C C25 0.5661(8) 0.6339(6) 0.8918(3) 0.0219(13) Uani d . . . 1 . .
H H25 0.4675 0.5965 0.8865 0.026 Uiso calc U . R 1 . .
C C26 0.5726(9) 0.7494(6) 0.8935(3) 0.0259(14) Uani d . . . 1 . .
H H26 0.4792 0.7927 0.8881 0.031 Uiso calc U . R 1 . .
C C27 0.7184(9) 0.7997(6) 0.9032(3) 0.0273(15) Uani d . . . 1 . .
H H27 0.7254 0.8785 0.905 0.033 Uiso calc U . R 1 . .
C C28 0.8537(8) 0.7359(5) 0.9101(3) 0.0203(12) Uani d . . . 1 . .
H H28 0.953 0.7716 0.9166 0.024 Uiso calc U . R 1 . .
C C29 0.3994(7) 0.4757(5) 0.6158(2) 0.0115(9) Uani d . . . 1 . .
H H29 0.417 0.4576 0.6565 0.014 Uiso calc U . R 1 . .
C C30 0.4377(7) 0.6001(5) 0.6087(2) 0.0129(10) Uani d . . . 1 . .
H H30 0.381 0.6293 0.5746 0.015 Uiso calc U . R 1 . .
C C31 0.3858(8) 0.6647(5) 0.6597(3) 0.0182(11) Uani d . . . 1 . .
H H31 0.4423 0.652 0.694 0.022 Uiso calc U . R 1 . .
C C32 0.2683(7) 0.7375(5) 0.6606(3) 0.0174(11) Uani d . . . 1 . .
H H32 0.2195 0.7554 0.6255 0.021 Uiso calc U . R 1 . .
C C33 0.2054(8) 0.7937(5) 0.7109(3) 0.0189(11) Uani d . . . 1 . .
C C34 0.0992(9) 0.8818(6) 0.7035(3) 0.0269(14) Uani d . . . 1 . .
H H34 0.0708 0.9045 0.6664 0.032 Uiso calc U . R 1 . .
C C35 0.0349(11) 0.9363(7) 0.7484(4) 0.0331(18) Uani d . . . 1 . .
H H35 -0.038 0.9956 0.7423 0.04 Uiso calc U . R 1 . .
C C36 0.0764(9) 0.9048(6) 0.8031(3) 0.0253(14) Uani d . . . 1 . .
H H36 0.034 0.9441 0.8342 0.03 Uiso calc U . R 1 . .
C C37 0.1802(9) 0.8156(7) 0.8125(3) 0.0259(14) Uani d . . . 1 . .
H H37 0.2069 0.7929 0.8497 0.031 Uiso calc U . R 1 . .
C C38 0.2441(8) 0.7603(6) 0.7661(3) 0.0226(13) Uani d . . . 1 . .
H H38 0.3144 0.6995 0.772 0.027 Uiso calc U . R 1 . .
C C39 0.7205(7) 0.7295(5) 0.5692(2) 0.0122(9) Uani d . . . 1 . .
C C40 0.6196(7) 0.8199(5) 0.5617(3) 0.0154(10) Uani d . . . 1 . .
H H40 0.5091 0.8131 0.5691 0.018 Uiso calc U . R 1 . .
C C41 0.6823(8) 0.9209(5) 0.5434(2) 0.0163(11) Uani d . . . 1 . .
H H41 0.6146 0.9836 0.5387 0.02 Uiso calc U . R 1 . .
C C42 0.8420(8) 0.9298(5) 0.5321(2) 0.0176(11) Uani d . . . 1 . .
H H42 0.8837 0.9991 0.5199 0.021 Uiso calc U . R 1 . .
C C43 0.9433(8) 0.8390(5) 0.5383(3) 0.0190(12) Uani d . . . 1 . .
H H43 1.0528 0.8457 0.5294 0.023 Uiso calc U . R 1 . .
C C44 0.8829(7) 0.7381(5) 0.5575(3) 0.0164(10) Uani d . . . 1 . .
H H44 0.9512 0.6759 0.5625 0.02 Uiso calc U . R 1 . .
C C45 0.7533(7) 0.5831(5) 0.6627(2) 0.0153(10) Uani d . . . 1 . .
C C46 0.7663(9) 0.6718(6) 0.7008(3) 0.0232(13) Uani d . . . 1 . .
H H46 0.7118 0.7395 0.6932 0.028 Uiso calc U . R 1 . .
C C47 0.8583(9) 0.6618(7) 0.7497(3) 0.0280(15) Uani d . . . 1 . .
H H47 0.8641 0.7218 0.7756 0.034 Uiso calc U . R 1 . .
C C48 0.9410(10) 0.5647(6) 0.7604(3) 0.0276(15) Uani d . . . 1 . .
H H48 1.0066 0.5589 0.7931 0.033 Uiso calc U . R 1 . .
C C49 0.9284(9) 0.4760(7) 0.7237(3) 0.0290(15) Uani d . . . 1 . .
H H49 0.9845 0.409 0.7314 0.035 Uiso calc U . R 1 . .
C C50 0.8330(8) 0.4846(5) 0.6751(3) 0.0205(12) Uani d . . . 1 . .
H H50 0.8227 0.4228 0.6504 0.025 Uiso calc U . R 1 . .
C C51 0.2332(7) 0.4424(5) 0.6016(3) 0.0150(10) Uani d . . . 1 . .
C C52 0.2149(7) 0.3187(5) 0.5982(2) 0.0145(10) Uani d . . . 1 . .
C C53 0.0730(7) 0.2607(6) 0.6027(3) 0.0193(12) Uani d . . . 1 . .
H H53 -0.0238 0.2989 0.6094 0.023 Uiso calc U . R 1 . .
C C54 0.0749(8) 0.1463(6) 0.5973(3) 0.0232(13) Uani d . . . 1 . .
H H54 -0.0204 0.1049 0.6017 0.028 Uiso calc U . R 1 . .
C C55 0.2143(8) 0.0928(6) 0.5856(3) 0.0222(12) Uani d . . . 1 . .
H H55 0.2161 0.0142 0.5817 0.027 Uiso calc U . R 1 . .
C C56 0.3526(8) 0.1538(5) 0.5794(3) 0.0203(12) Uani d . . . 1 . .
H H56 0.4486 0.1168 0.5702 0.024 Uiso calc U . R 1 . .
Cl Cl1 1.20428(17) 0.65532(12) 0.96398(7) 0.0173(3) Uani d . . . 1 . .
Cl Cl2 0.70320(16) 0.23266(12) 0.52787(7) 0.0170(3) Uani d . . . 1 . .
N N1 0.8480(6) 0.6231(4) 0.9080(2) 0.0128(9) Uani d . . . 1 . .
N N2 0.3529(6) 0.2641(4) 0.5863(2) 0.0133(9) Uani d . . . 1 . .
O O1 1.1738(5) 0.3846(4) 0.94496(18) 0.0161(8) Uani d . . . 1 . .
O O2 0.5992(6) 0.3917(4) 0.9098(2) 0.0216(10) Uani d . . . 1 . .
O O3 0.6870(5) 0.5015(3) 0.55703(17) 0.0141(8) Uani d . . . 1 . .
O O4 0.1231(5) 0.5042(4) 0.5915(2) 0.0196(9) Uani d . . . 1 . .
P P1 1.12651(19) 0.28494(12) 0.90852(6) 0.0126(3) Uani d . . . 1 . .
P P2 0.65112(18) 0.59900(12) 0.59634(6) 0.0120(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 . 2.002(5) ?
Pd1 C1 . 2.031(6) ?
Pd1 O1 . 2.073(4) ?
Pd1 Cl1 . 2.4050(15) ?
Pd1 P1 . 2.9546(15) ?
Pd2 C29 . 2.023(5) ?
Pd2 N2 . 2.024(5) ?
Pd2 O3 . 2.068(4) ?
Pd2 Cl2 . 2.4057(14) ?
C1 C23 . 1.485(9) ?
C1 C2 . 1.536(9) ?
C2 C3 . 1.520(9) ?
C2 P1 . 1.830(6) ?
C3 C4 . 1.326(10) ?
C4 C5 . 1.462(9) ?
C5 C10 . 1.386(10) ?
C5 C6 . 1.403(10) ?
C6 C7 . 1.394(11) ?
C7 C8 . 1.387(11) ?
C8 C9 . 1.387(11) ?
C9 C10 . 1.377(9) ?
C11 C16 . 1.392(9) ?
C11 C12 . 1.395(9) ?
C11 P1 . 1.797(6) ?
C12 C13 . 1.397(8) ?
C13 C14 . 1.382(10) ?
C14 C15 . 1.390(10) ?
C15 C16 . 1.385(9) ?
C17 C18 . 1.384(9) ?
C17 C22 . 1.409(9) ?
C17 P1 . 1.799(6) ?
C18 C19 . 1.381(10) ?
C19 C20 . 1.358(12) ?
C20 C21 . 1.413(11) ?
C21 C22 . 1.399(10) ?
C23 O2 . 1.225(7) ?
C23 C24 . 1.512(8) ?
C24 N1 . 1.344(8) ?
C24 C25 . 1.391(9) ?
C25 C26 . 1.391(10) ?
C26 C27 . 1.384(10) ?
C27 C28 . 1.381(9) ?
C28 N1 . 1.358(8) ?
C29 C51 . 1.489(8) ?
C29 C30 . 1.541(8) ?
C30 C31 . 1.508(8) ?
C30 P2 . 1.822(6) ?
C31 C32 . 1.320(9) ?
C32 C33 . 1.476(9) ?
C33 C34 . 1.395(10) ?
C33 C38 . 1.408(10) ?
C34 C35 . 1.370(10) ?
C35 C36 . 1.395(12) ?
C36 C37 . 1.399(11) ?
C37 C38 . 1.400(9) ?
C39 C40 . 1.389(8) ?
C39 C44 . 1.401(8) ?
C39 P2 . 1.797(6) ?
C40 C41 . 1.396(8) ?
C41 C42 . 1.377(9) ?
C42 C43 . 1.392(9) ?
C43 C44 . 1.394(9) ?
C45 C50 . 1.390(9) ?
C45 C46 . 1.403(9) ?
C45 P2 . 1.797(6) ?
C46 C47 . 1.393(10) ?
C47 C48 . 1.382(11) ?
C48 C49 . 1.382(11) ?
C49 C50 . 1.403(10) ?
C51 O4 . 1.209(7) ?
C51 C52 . 1.497(8) ?
C52 N2 . 1.365(8) ?
C52 C53 . 1.388(9) ?
C53 C54 . 1.381(9) ?
C54 C55 . 1.369(10) ?
C55 C56 . 1.384(9) ?
C56 N2 . 1.337(8) ?
O1 P1 . 1.528(4) ?
O3 P2 . 1.531(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pd1 C1 . . 82.4(2) ?
N1 Pd1 O1 . . 168.63(19) ?
C1 Pd1 O1 . . 87.5(2) ?
N1 Pd1 Cl1 . . 96.01(15) ?
C1 Pd1 Cl1 . . 174.65(17) ?
O1 Pd1 Cl1 . . 94.52(12) ?
N1 Pd1 P1 . . 141.68(15) ?
C1 Pd1 P1 . . 59.40(17) ?
O1 Pd1 P1 . . 29.22(12) ?
Cl1 Pd1 P1 . . 121.71(5) ?
C29 Pd2 N2 . . 82.4(2) ?
C29 Pd2 O3 . . 87.29(19) ?
N2 Pd2 O3 . . 168.21(18) ?
C29 Pd2 Cl2 . . 174.04(16) ?
N2 Pd2 Cl2 . . 95.67(15) ?
O3 Pd2 Cl2 . . 95.13(12) ?
C23 C1 C2 . . 115.5(5) ?
C23 C1 Pd1 . . 104.7(4) ?
C2 C1 Pd1 . . 114.6(4) ?
C3 C2 C1 . . 115.0(5) ?
C3 C2 P1 . . 118.4(5) ?
C1 C2 P1 . . 100.7(4) ?
C4 C3 C2 . . 125.7(6) ?
C3 C4 C5 . . 125.9(7) ?
C10 C5 C6 . . 117.9(6) ?
C10 C5 C4 . . 118.4(6) ?
C6 C5 C4 . . 123.7(6) ?
C7 C6 C5 . . 121.5(7) ?
C8 C7 C6 . . 119.1(7) ?
C7 C8 C9 . . 119.5(6) ?
C10 C9 C8 . . 121.0(7) ?
C9 C10 C5 . . 120.8(7) ?
C16 C11 C12 . . 119.6(6) ?
C16 C11 P1 . . 117.7(5) ?
C12 C11 P1 . . 122.4(5) ?
C11 C12 C13 . . 120.0(6) ?
C14 C13 C12 . . 120.0(6) ?
C13 C14 C15 . . 120.1(6) ?
C16 C15 C14 . . 120.1(7) ?
C15 C16 C11 . . 120.2(6) ?
C18 C17 C22 . . 120.5(6) ?
C18 C17 P1 . . 120.5(5) ?
C22 C17 P1 . . 118.7(5) ?
C19 C18 C17 . . 120.2(7) ?
C20 C19 C18 . . 120.4(7) ?
C19 C20 C21 . . 120.9(7) ?
C22 C21 C20 . . 119.3(7) ?
C21 C22 C17 . . 118.6(6) ?
O2 C23 C1 . . 126.5(6) ?
O2 C23 C24 . . 121.2(6) ?
C1 C23 C24 . . 112.2(5) ?
N1 C24 C25 . . 122.7(6) ?
N1 C24 C23 . . 113.2(5) ?
C25 C24 C23 . . 124.0(6) ?
C24 C25 C26 . . 118.7(6) ?
C27 C26 C25 . . 118.4(6) ?
C28 C27 C26 . . 120.3(7) ?
N1 C28 C27 . . 121.5(6) ?
C51 C29 C30 . . 115.7(5) ?
C51 C29 Pd2 . . 104.3(4) ?
C30 C29 Pd2 . . 116.0(4) ?
C31 C30 C29 . . 110.5(5) ?
C31 C30 P2 . . 115.4(4) ?
C29 C30 P2 . . 102.6(4) ?
C32 C31 C30 . . 125.3(6) ?
C31 C32 C33 . . 126.3(6) ?
C34 C33 C38 . . 118.3(6) ?
C34 C33 C32 . . 118.7(6) ?
C38 C33 C32 . . 122.9(6) ?
C35 C34 C33 . . 121.5(7) ?
C34 C35 C36 . . 120.0(8) ?
C35 C36 C37 . . 120.4(6) ?
C36 C37 C38 . . 118.9(7) ?
C37 C38 C33 . . 120.9(6) ?
C40 C39 C44 . . 120.8(6) ?
C40 C39 P2 . . 121.9(5) ?
C44 C39 P2 . . 117.2(4) ?
C39 C40 C41 . . 119.2(6) ?
C42 C41 C40 . . 120.1(6) ?
C41 C42 C43 . . 121.0(6) ?
C42 C43 C44 . . 119.5(6) ?
C43 C44 C39 . . 119.3(6) ?
C50 C45 C46 . . 118.5(6) ?
C50 C45 P2 . . 120.0(5) ?
C46 C45 P2 . . 121.3(5) ?
C47 C46 C45 . . 120.8(7) ?
C48 C47 C46 . . 120.0(7) ?
C49 C48 C47 . . 120.0(7) ?
C48 C49 C50 . . 120.2(7) ?
C45 C50 C49 . . 120.5(6) ?
O4 C51 C29 . . 126.5(5) ?
O4 C51 C52 . . 121.5(6) ?
C29 C51 C52 . . 112.0(5) ?
N2 C52 C53 . . 120.5(6) ?
N2 C52 C51 . . 113.7(5) ?
C53 C52 C51 . . 125.7(6) ?
C54 C53 C52 . . 118.9(6) ?
C55 C54 C53 . . 119.9(6) ?
C54 C55 C56 . . 119.7(6) ?
N2 C56 C55 . . 120.9(6) ?
C24 N1 C28 . . 118.4(5) ?
C24 N1 Pd1 . . 114.4(4) ?
C28 N1 Pd1 . . 126.8(4) ?
C56 N2 C52 . . 120.1(5) ?
C56 N2 Pd2 . . 126.8(4) ?
C52 N2 Pd2 . . 112.6(4) ?
P1 O1 Pd1 . . 109.3(2) ?
P2 O3 Pd2 . . 111.2(2) ?
O1 P1 C11 . . 111.6(3) ?
O1 P1 C17 . . 111.3(3) ?
C11 P1 C17 . . 103.3(3) ?
O1 P1 C2 . . 107.3(3) ?
C11 P1 C2 . . 113.7(3) ?
C17 P1 C2 . . 109.7(3) ?
O1 P1 Pd1 . . 41.47(16) ?
C11 P1 Pd1 . . 149.8(2) ?
C17 P1 Pd1 . . 100.9(2) ?
C2 P1 Pd1 . . 73.9(2) ?
O3 P2 C39 . . 112.5(2) ?
O3 P2 C45 . . 111.0(3) ?
C39 P2 C45 . . 104.7(3) ?
O3 P2 C30 . . 107.8(2) ?
C39 P2 C30 . . 112.1(3) ?
C45 P2 C30 . . 108.7(3) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/hexane'
