# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1520292'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Cl N2 O2 Pd'
_chemical_formula_weight         589.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   38.488(3)
_cell_length_b                   7.7754(6)
_cell_length_c                   17.7580(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.993(6)
_cell_angle_gamma                90
_cell_volume                     5301.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    2646
_cell_measurement_theta_min      3.7680
_cell_measurement_theta_max      23.9400

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.831
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_T_min  0.88338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            15250
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.503
_diffrn_reflns_theta_max         29.228
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6088
_reflns_number_gt                4314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6088
_refine_ls_number_parameters     333
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.90435(2) 0.31716(4) 0.71419(2) 0.03946(15) Uani 1 1 d . . . . .
Cl1 Cl 0.86465(4) 0.52706(17) 0.66598(8) 0.0731(5) Uani 1 1 d . . . . .
O1 O 0.79076(9) -0.1955(4) 0.6069(2) 0.0542(9) Uani 1 1 d . . . . .
O2 O 0.90733(9) -0.1599(5) 0.4530(2) 0.0615(10) Uani 1 1 d . . . . .
N2 N 0.85089(9) 0.0407(4) 0.65244(17) 0.0332(8) Uani 1 1 d . . . . .
N1 N 0.89708(9) 0.0541(4) 0.58984(17) 0.0341(8) Uani 1 1 d . . . . .
C2 C 0.87509(10) -0.0640(5) 0.5531(2) 0.0329(9) Uani 1 1 d . . . . .
C12 C 0.82569(11) 0.0678(5) 0.7085(2) 0.0369(9) Uani 1 1 d . . . . .
C20 C 0.93508(14) 0.2566(6) 0.5296(3) 0.0462(11) Uani 1 1 d . . . . .
C1 C 0.84612(11) -0.0724(5) 0.5926(2) 0.0343(9) Uani 1 1 d . . . . .
C011 C 0.83177(13) -0.0138(5) 0.7782(2) 0.0434(11) Uani 1 1 d . . . . .
C5 C 0.82033(12) -0.2866(5) 0.4998(2) 0.0370(10) Uani 1 1 d . . . . .
C17 C 0.86419(15) -0.1144(7) 0.7989(3) 0.0592(14) Uani 1 1 d . . . . .
H17A H 0.8662 -0.2066 0.7635 0.089 Uiso 1 1 calc R U . . .
H17B H 0.8631 -0.1609 0.8488 0.089 Uiso 1 1 calc R U . . .
H17C H 0.8841 -0.0403 0.7978 0.089 Uiso 1 1 calc R U . . .
C4 C 0.84995(12) -0.2732(6) 0.4584(2) 0.0379(10) Uani 1 1 d . . . . .
C3 C 0.88045(12) -0.1644(5) 0.4849(2) 0.0388(10) Uani 1 1 d . . . . .
C6 C 0.81655(12) -0.1870(5) 0.5715(2) 0.0380(10) Uani 1 1 d . . . . .
C13 C 0.79674(13) 0.1667(6) 0.6886(3) 0.0488(12) Uani 1 1 d . . . . .
C22 C 0.96908(16) 0.3113(7) 0.5192(4) 0.0626(15) Uani 1 1 d . . . . .
H22 H 0.9725 0.4125 0.4927 0.075 Uiso 1 1 calc R U . . .
C9 C 0.82304(14) -0.4623(6) 0.3637(3) 0.0524(12) Uani 1 1 d . . . . .
H9 H 0.8239 -0.5197 0.3179 0.063 Uiso 1 1 calc R U . . .
C10 C 0.85065(13) -0.3612(6) 0.3905(3) 0.0461(11) Uani 1 1 d . . . . .
H10 H 0.8701 -0.3519 0.3625 0.055 Uiso 1 1 calc R U . . .
C19 C 0.93189(11) 0.1050(6) 0.5709(2) 0.0377(10) Uani 1 1 d . . . . .
C16 C 0.80553(16) 0.0056(7) 0.8286(3) 0.0595(15) Uani 1 1 d . . . . .
H16 H 0.8079 -0.0484 0.8754 0.071 Uiso 1 1 calc R U . . .
C7 C 0.79275(13) -0.3892(6) 0.4725(3) 0.0481(11) Uani 1 1 d . . . . .
H7 H 0.7731 -0.3984 0.4998 0.058 Uiso 1 1 calc R U . . .
C18 C 0.79115(15) 0.2526(8) 0.6135(3) 0.0649(14) Uani 1 1 d . . . . .
H18A H 0.8112 0.3209 0.6042 0.097 Uiso 1 1 calc R U . . .
H18B H 0.7710 0.3252 0.6132 0.097 Uiso 1 1 calc R U . . .
H18C H 0.7877 0.1669 0.5748 0.097 Uiso 1 1 calc R U . . .
C25 C 0.95965(12) 0.0043(6) 0.5986(3) 0.0472(11) Uani 1 1 d . . . . .
C15 C 0.77641(16) 0.1026(8) 0.8101(4) 0.0693(17) Uani 1 1 d . . . . .
H15 H 0.7594 0.1132 0.8444 0.083 Uiso 1 1 calc R U . . .
C14 C 0.77218(15) 0.1829(6) 0.7426(4) 0.0614(15) Uani 1 1 d . . . . .
H14 H 0.7525 0.2504 0.7318 0.074 Uiso 1 1 calc R U . . .
C24 C 0.99319(14) 0.0678(8) 0.5859(3) 0.0651(15) Uani 1 1 d . . . . .
H24 H 1.0128 0.0067 0.6040 0.078 Uiso 1 1 calc R U . . .
C8 C 0.79412(14) -0.4778(6) 0.4052(3) 0.0567(13) Uani 1 1 d . . . . .
H8 H 0.7756 -0.5477 0.3879 0.068 Uiso 1 1 calc R U . . .
C21 C 0.90459(16) 0.3562(7) 0.4973(3) 0.0628(15) Uani 1 1 d . . . . .
H21A H 0.9125 0.4502 0.4679 0.094 Uiso 1 1 calc R U . . .
H21B H 0.8917 0.4002 0.5375 0.094 Uiso 1 1 calc R U . . .
H21C H 0.8898 0.2825 0.4657 0.094 Uiso 1 1 calc R U . . .
C26 C 0.95485(17) -0.1637(7) 0.6376(4) 0.0711(17) Uani 1 1 d . . . . .
H26A H 0.9396 -0.1480 0.6775 0.107 Uiso 1 1 calc R U . . .
H26B H 0.9770 -0.2048 0.6583 0.107 Uiso 1 1 calc R U . . .
H26C H 0.9449 -0.2460 0.6020 0.107 Uiso 1 1 calc R U . . .
C11 C 0.88219(12) 0.1205(6) 0.6516(2) 0.0377(10) Uani 1 1 d . . . . .
C23 C 0.99715(17) 0.2205(9) 0.5468(4) 0.0729(18) Uani 1 1 d . . . . .
H23 H 1.0194 0.2609 0.5395 0.087 Uiso 1 1 calc R U . . .
C27 C 0.94753(16) 0.1871(8) 0.7689(3) 0.0689(16) Uani 0.658(10) 1 d . U P A 1
H27A H 0.9425 0.0787 0.7928 0.083 Uiso 0.658(10) 1 calc R U P A 1
H27B H 0.9686 0.1839 0.7419 0.083 Uiso 0.658(10) 1 calc R U P A 1
C29 C 0.93910(17) 0.4918(9) 0.7799(3) 0.0798(19) Uani 0.658(10) 1 d . . P A 1
H29A H 0.9589 0.5359 0.7550 0.096 Uiso 0.658(10) 1 calc R U P A 1
H29B H 0.9281 0.5773 0.8101 0.096 Uiso 0.658(10) 1 calc R U P A 1
C28 C 0.9425(2) 0.3314(11) 0.8099(5) 0.0613(19) Uani 0.658(10) 1 d . U P A 1
H28 H 0.9338 0.3147 0.8600 0.074 Uiso 0.658(10) 1 calc R U P A 1
C27' C 0.94753(16) 0.1871(8) 0.7689(3) 0.0689(16) Uani 0.342(10) 1 d . . P A 2
H27C H 0.9445 0.1447 0.8193 0.083 Uiso 0.342(10) 1 calc R U P A 2
H27D H 0.9599 0.1077 0.7381 0.083 Uiso 0.342(10) 1 calc R U P A 2
C29' C 0.93910(17) 0.4918(9) 0.7799(3) 0.0798(19) Uani 0.342(10) 1 d . . P A 2
H29C H 0.9462 0.5954 0.7547 0.096 Uiso 0.342(10) 1 calc R U P A 2
H29D H 0.9344 0.5093 0.8323 0.096 Uiso 0.342(10) 1 calc R U P A 2
C28' C 0.9554(5) 0.346(2) 0.7633(10) 0.0613(19) Uani 0.342(10) 1 d . U P A 2
H28' H 0.9721 0.3644 0.7250 0.074 Uiso 0.342(10) 1 calc R U P A 2


_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 C11 2.042(4) . ?
Pd1 C28' 2.104(16) . ?
Pd1 C27 2.122(5) . ?
Pd1 C28 2.171(9) . ?
Pd1 C29 2.186(5) . ?
Pd1 Cl1 2.3556(14) . ?
O1 C6 1.213(5) . ?
O2 C3 1.214(5) . ?
N2 C11 1.356(5) . ?
N2 C1 1.382(5) . ?
N2 C12 1.453(5) . ?
N1 C11 1.372(5) . ?
N1 C2 1.382(5) . ?
N1 C19 1.458(5) . ?
C2 C1 1.359(5) . ?
C2 C3 1.468(6) . ?
C12 C13 1.380(6) . ?
C12 C011 1.395(6) . ?
C20 C19 1.398(6) . ?
C20 C22 1.400(7) . ?
C20 C21 1.487(7) . ?
C1 C6 1.473(6) . ?
C011 C16 1.404(6) . ?
C011 C17 1.497(7) . ?
C5 C7 1.388(6) . ?
C5 C4 1.403(6) . ?
C5 C6 1.506(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C4 C10 1.388(6) . ?
C4 C3 1.496(6) . ?
C13 C14 1.398(7) . ?
C13 C18 1.494(7) . ?
C22 C23 1.353(9) . ?
C22 H22 0.9300 . ?
C9 C10 1.379(7) . ?
C9 C8 1.382(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C19 C25 1.387(6) . ?
C16 C15 1.372(8) . ?
C16 H16 0.9300 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C25 C24 1.415(7) . ?
C25 C26 1.496(7) . ?
C15 C14 1.351(9) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C24 C23 1.389(9) . ?
C24 H24 0.9300 . ?
C8 H8 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 H23 0.9300 . ?
C27 C28 1.359(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C28 1.359(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C28 H28 0.9800 . ?
C28' H28' 0.9800 . ?

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
C11 Pd1 C28' 130.3(6) . . ?
C11 Pd1 C27 100.2(2) . . ?
C11 Pd1 C28 134.3(3) . . ?
C27 Pd1 C28 36.9(3) . . ?
C11 Pd1 C29 166.6(2) . . ?
C27 Pd1 C29 67.7(3) . . ?
C28 Pd1 C29 36.4(3) . . ?
C11 Pd1 Cl1 94.89(13) . . ?
C28' Pd1 Cl1 129.8(5) . . ?
C27 Pd1 Cl1 164.57(17) . . ?
C28 Pd1 Cl1 129.5(2) . . ?
C29 Pd1 Cl1 96.9(2) . . ?
C11 N2 C1 110.7(3) . . ?
C11 N2 C12 125.3(3) . . ?
C1 N2 C12 124.1(3) . . ?
C11 N1 C2 110.5(3) . . ?
C11 N1 C19 121.6(3) . . ?
C2 N1 C19 127.9(3) . . ?
C1 C2 N1 106.6(3) . . ?
C1 C2 C3 124.6(4) . . ?
N1 C2 C3 128.8(4) . . ?
C13 C12 C011 124.3(4) . . ?
C13 C12 N2 118.1(4) . . ?
C011 C12 N2 117.6(4) . . ?
C19 C20 C22 116.2(5) . . ?
C19 C20 C21 123.1(4) . . ?
C22 C20 C21 120.7(5) . . ?
C2 C1 N2 107.2(3) . . ?
C2 C1 C6 123.0(4) . . ?
N2 C1 C6 129.7(4) . . ?
C12 C011 C16 115.6(5) . . ?
C12 C011 C17 122.8(4) . . ?
C16 C011 C17 121.6(4) . . ?
C7 C5 C4 119.3(4) . . ?
C7 C5 C6 118.3(4) . . ?
C4 C5 C6 122.3(4) . . ?
C011 C17 H17A 109.5 . . ?
C011 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C011 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C4 C5 119.0(4) . . ?
C10 C4 C3 119.3(4) . . ?
C5 C4 C3 121.7(4) . . ?
O2 C3 C2 122.9(4) . . ?
O2 C3 C4 123.0(4) . . ?
C2 C3 C4 114.1(4) . . ?
O1 C6 C1 123.2(4) . . ?
O1 C6 C5 122.7(4) . . ?
C1 C6 C5 114.0(4) . . ?
C12 C13 C14 116.5(5) . . ?
C12 C13 C18 122.8(4) . . ?
C14 C13 C18 120.7(5) . . ?
C23 C22 C20 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
C20 C22 H22 119.2 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C4 121.3(5) . . ?
C9 C10 H10 119.4 . . ?
C4 C10 H10 119.4 . . ?
C25 C19 C20 124.6(4) . . ?
C25 C19 N1 117.6(4) . . ?
C20 C19 N1 117.7(4) . . ?
C15 C16 C011 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C011 C16 H16 119.4 . . ?
C8 C7 C5 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C5 C7 H7 119.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C25 C24 115.8(5) . . ?
C19 C25 C26 122.7(5) . . ?
C24 C25 C26 121.5(5) . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C11 N1 105.0(3) . . ?
N2 C11 Pd1 132.3(3) . . ?
N1 C11 Pd1 122.3(3) . . ?
C22 C23 C24 120.9(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C28 C27 Pd1 73.5(4) . . ?
C28 C27 H27A 116.2 . . ?
Pd1 C27 H27A 116.2 . . ?
C28 C27 H27B 116.2 . . ?
Pd1 C27 H27B 116.2 . . ?
H27A C27 H27B 113.2 . . ?
C28 C29 Pd1 71.2(4) . . ?
C28 C29 H29A 116.5 . . ?
Pd1 C29 H29A 116.5 . . ?
C28 C29 H29B 116.5 . . ?
Pd1 C29 H29B 116.5 . . ?
H29A C29 H29B 113.5 . . ?
C29 C28 C27 124.1(8) . . ?
C29 C28 Pd1 72.4(4) . . ?
C27 C28 Pd1 69.6(4) . . ?
C29 C28 H28 116.6 . . ?
C27 C28 H28 116.6 . . ?
Pd1 C28 H28 116.6 . . ?
Pd1 C28' H28' 111.6 . . ?

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
C11 N1 C2 C1 -0.3(4) . . . . ?
C19 N1 C2 C1 178.0(4) . . . . ?
C11 N1 C2 C3 179.7(4) . . . . ?
C19 N1 C2 C3 -2.0(7) . . . . ?
C11 N2 C12 C13 103.9(5) . . . . ?
C1 N2 C12 C13 -76.7(5) . . . . ?
C11 N2 C12 C011 -78.6(5) . . . . ?
C1 N2 C12 C011 100.8(5) . . . . ?
N1 C2 C1 N2 0.2(4) . . . . ?
C3 C2 C1 N2 -179.8(4) . . . . ?
N1 C2 C1 C6 -179.1(4) . . . . ?
C3 C2 C1 C6 0.9(6) . . . . ?
C11 N2 C1 C2 0.1(5) . . . . ?
C12 N2 C1 C2 -179.4(4) . . . . ?
C11 N2 C1 C6 179.3(4) . . . . ?
C12 N2 C1 C6 -0.2(7) . . . . ?
C13 C12 C011 C16 1.9(6) . . . . ?
N2 C12 C011 C16 -175.5(4) . . . . ?
C13 C12 C011 C17 -177.5(4) . . . . ?
N2 C12 C011 C17 5.1(6) . . . . ?
C7 C5 C4 C10 0.8(6) . . . . ?
C6 C5 C4 C10 -176.2(4) . . . . ?
C7 C5 C4 C3 179.9(4) . . . . ?
C6 C5 C4 C3 2.8(6) . . . . ?
C1 C2 C3 O2 -176.3(4) . . . . ?
N1 C2 C3 O2 3.7(7) . . . . ?
C1 C2 C3 C4 3.4(6) . . . . ?
N1 C2 C3 C4 -176.6(4) . . . . ?
C10 C4 C3 O2 -6.4(7) . . . . ?
C5 C4 C3 O2 174.6(4) . . . . ?
C10 C4 C3 C2 173.9(4) . . . . ?
C5 C4 C3 C2 -5.1(6) . . . . ?
C2 C1 C6 O1 179.6(4) . . . . ?
N2 C1 C6 O1 0.5(7) . . . . ?
C2 C1 C6 C5 -3.3(6) . . . . ?
N2 C1 C6 C5 177.5(4) . . . . ?
C7 C5 C6 O1 1.5(6) . . . . ?
C4 C5 C6 O1 178.6(4) . . . . ?
C7 C5 C6 C1 -175.6(4) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C011 C12 C13 C14 -0.5(7) . . . . ?
N2 C12 C13 C14 176.8(4) . . . . ?
C011 C12 C13 C18 179.9(5) . . . . ?
N2 C12 C13 C18 -2.8(7) . . . . ?
C19 C20 C22 C23 1.0(8) . . . . ?
C21 C20 C22 C23 -178.6(5) . . . . ?
C8 C9 C10 C4 -0.5(8) . . . . ?
C5 C4 C10 C9 -0.6(7) . . . . ?
C3 C4 C10 C9 -179.7(4) . . . . ?
C22 C20 C19 C25 -3.0(7) . . . . ?
C21 C20 C19 C25 176.6(5) . . . . ?
C22 C20 C19 N1 173.5(4) . . . . ?
C21 C20 C19 N1 -6.9(7) . . . . ?
C11 N1 C19 C25 93.2(5) . . . . ?
C2 N1 C19 C25 -85.0(5) . . . . ?
C11 N1 C19 C20 -83.6(5) . . . . ?
C2 N1 C19 C20 98.2(5) . . . . ?
C12 C011 C16 C15 -1.5(7) . . . . ?
C17 C011 C16 C15 177.9(5) . . . . ?
C4 C5 C7 C8 0.0(7) . . . . ?
C6 C5 C7 C8 177.2(4) . . . . ?
C20 C19 C25 C24 3.1(7) . . . . ?
N1 C19 C25 C24 -173.5(4) . . . . ?
C20 C19 C25 C26 -175.4(5) . . . . ?
N1 C19 C25 C26 8.1(7) . . . . ?
C011 C16 C15 C14 -0.2(8) . . . . ?
C16 C15 C14 C13 1.7(8) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C18 C13 C14 C15 178.3(5) . . . . ?
C19 C25 C24 C23 -1.2(7) . . . . ?
C26 C25 C24 C23 177.3(5) . . . . ?
C10 C9 C8 C7 1.3(8) . . . . ?
C5 C7 C8 C9 -1.1(8) . . . . ?
C1 N2 C11 N1 -0.3(5) . . . . ?
C12 N2 C11 N1 179.2(3) . . . . ?
C1 N2 C11 Pd1 172.7(3) . . . . ?
C12 N2 C11 Pd1 -7.8(6) . . . . ?
C2 N1 C11 N2 0.4(5) . . . . ?
C19 N1 C11 N2 -178.1(3) . . . . ?
C2 N1 C11 Pd1 -173.5(3) . . . . ?
C19 N1 C11 Pd1 8.1(5) . . . . ?
C20 C22 C23 C24 0.7(9) . . . . ?
C25 C24 C23 C22 -0.6(8) . . . . ?
Pd1 C29 C28 C27 49.0(8) . . . . ?
Pd1 C27 C28 C29 -50.2(8) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.213

_shelxl_version_number           2013-4



